Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182048/Gau-39038.inp" -scrdir="/scratch/8182048/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39043. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-r02-ny.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.61302 -0.47555 2.30712 6 -0.87701 -1.22665 1.55696 1 -0.19999 -2.08099 1.65644 1 -1.89549 -1.57345 1.7572 6 -0.80645 -0.64616 0.13978 6 0.56272 0.02118 -0.17341 1 0.51957 0.46499 -1.17165 6 1.79877 -0.86754 -0.02558 1 1.61191 -1.80792 -0.55615 1 1.92933 -1.12408 1.03294 6 3.07702 -0.21548 -0.56846 1 3.30338 0.71842 -0.04341 1 2.98288 0.01163 -1.63762 1 3.93348 -0.88738 -0.44365 6 -1.14886 -1.69797 -0.92474 1 -0.46811 -2.55404 -0.88031 1 -1.11345 -1.26888 -1.93022 1 -2.1662 -2.06042 -0.74568 8 -1.83791 0.36342 0.17695 8 -1.9227 1.04348 -1.10558 1 -1.40385 1.8472 -0.89211 8 0.78756 1.14437 0.75411 8 0.21584 2.272 0.36449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5331 estimate D2E/DX2 ! ! R5 R(5,6) 1.555 estimate D2E/DX2 ! ! R6 R(5,15) 1.5352 estimate D2E/DX2 ! ! R7 R(5,19) 1.4438 estimate D2E/DX2 ! ! R8 R(6,7) 1.0933 estimate D2E/DX2 ! ! R9 R(6,8) 1.5295 estimate D2E/DX2 ! ! R10 R(6,22) 1.4739 estimate D2E/DX2 ! ! R11 R(8,9) 1.0958 estimate D2E/DX2 ! ! R12 R(8,10) 1.097 estimate D2E/DX2 ! ! R13 R(8,11) 1.5342 estimate D2E/DX2 ! ! R14 R(11,12) 1.095 estimate D2E/DX2 ! ! R15 R(11,13) 1.0971 estimate D2E/DX2 ! ! R16 R(11,14) 1.0957 estimate D2E/DX2 ! ! R17 R(15,16) 1.0946 estimate D2E/DX2 ! ! R18 R(15,17) 1.0938 estimate D2E/DX2 ! ! R19 R(15,18) 1.0947 estimate D2E/DX2 ! ! R20 R(19,20) 1.4541 estimate D2E/DX2 ! ! R21 R(20,21) 0.9802 estimate D2E/DX2 ! ! R22 R(22,23) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.925 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.464 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2739 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.159 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.5531 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.3878 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.9048 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7963 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.0106 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.5337 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.5192 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7304 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.8657 estimate D2E/DX2 ! ! A14 A(5,6,8) 116.2775 estimate D2E/DX2 ! ! A15 A(5,6,22) 109.5491 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.8549 estimate D2E/DX2 ! ! A17 A(7,6,22) 105.7385 estimate D2E/DX2 ! ! A18 A(8,6,22) 104.992 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.3025 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.9849 estimate D2E/DX2 ! ! A21 A(6,8,11) 113.0879 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.668 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.6025 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.9792 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.4105 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.1824 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5063 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.9676 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8653 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7599 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.6517 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1889 estimate D2E/DX2 ! ! A33 A(5,15,18) 108.7055 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.9035 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2017 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.0788 estimate D2E/DX2 ! ! A37 A(5,19,20) 110.2412 estimate D2E/DX2 ! ! A38 A(19,20,21) 99.2377 estimate D2E/DX2 ! ! A39 A(6,22,23) 113.4708 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.5269 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 178.9116 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.9074 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.6509 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 57.7338 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.9149 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.3499 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -61.2654 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.9156 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -176.5194 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 57.445 estimate D2E/DX2 ! ! D12 D(2,5,6,22) -61.3361 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 57.4162 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -68.6194 estimate D2E/DX2 ! ! D15 D(15,5,6,22) 172.5995 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -63.5986 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 170.3659 estimate D2E/DX2 ! ! D18 D(19,5,6,22) 51.5848 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.1904 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.9574 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 60.0994 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 67.4928 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.3594 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.2174 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -171.6181 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 66.5297 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -52.3283 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 179.8084 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 59.9675 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -61.5324 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 48.8704 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -66.8056 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 170.548 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -76.159 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 168.165 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 45.5186 estimate D2E/DX2 ! ! D37 D(22,6,8,9) 170.1056 estimate D2E/DX2 ! ! D38 D(22,6,8,10) 54.4296 estimate D2E/DX2 ! ! D39 D(22,6,8,11) -68.2168 estimate D2E/DX2 ! ! D40 D(5,6,22,23) -84.1123 estimate D2E/DX2 ! ! D41 D(7,6,22,23) 33.0533 estimate D2E/DX2 ! ! D42 D(8,6,22,23) 150.3354 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 60.225 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -60.2595 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -179.8765 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -178.8314 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 60.6841 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -58.9329 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -61.8664 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 177.6491 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 58.0321 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -99.0254 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.613019 -0.475549 2.307118 2 6 0 -0.877011 -1.226654 1.556962 3 1 0 -0.199991 -2.080987 1.656442 4 1 0 -1.895489 -1.573450 1.757202 5 6 0 -0.806449 -0.646162 0.139783 6 6 0 0.562719 0.021177 -0.173405 7 1 0 0.519567 0.464994 -1.171651 8 6 0 1.798769 -0.867544 -0.025583 9 1 0 1.611905 -1.807924 -0.556148 10 1 0 1.929327 -1.124078 1.032939 11 6 0 3.077017 -0.215475 -0.568460 12 1 0 3.303384 0.718421 -0.043413 13 1 0 2.982880 0.011628 -1.637623 14 1 0 3.933484 -0.887382 -0.443647 15 6 0 -1.148856 -1.697965 -0.924735 16 1 0 -0.468109 -2.554036 -0.880305 17 1 0 -1.113446 -1.268877 -1.930221 18 1 0 -2.166201 -2.060416 -0.745683 19 8 0 -1.837908 0.363423 0.176948 20 8 0 -1.922696 1.043482 -1.105578 21 1 0 -1.403847 1.847203 -0.892110 22 8 0 0.787564 1.144367 0.754109 23 8 0 0.215842 2.272003 0.364486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093885 0.000000 3 H 1.780843 1.094595 0.000000 4 H 1.775535 1.094377 1.772698 0.000000 5 C 2.182628 1.533084 2.174113 2.159147 0.000000 6 C 2.789640 2.573728 2.889491 3.508969 1.555008 7 H 3.777460 3.501062 3.872711 4.308820 2.170909 8 C 3.378147 3.129410 2.880398 4.162231 2.619831 9 H 3.863134 3.316295 2.872818 4.208132 2.771723 10 H 2.916787 2.856686 2.416284 3.918636 2.917294 11 C 4.685398 4.601547 4.378254 5.654964 3.970945 12 H 4.721099 4.880596 4.795814 5.960132 4.334325 13 H 5.359927 5.161150 5.035928 6.151081 4.236847 14 H 5.329822 5.220958 4.787555 6.268281 4.781793 15 C 3.496612 2.540640 2.776603 2.786710 1.535165 16 H 3.807988 2.805248 2.594369 3.155219 2.189757 17 H 4.339912 3.495444 3.789205 3.781725 2.183332 18 H 3.774092 2.767552 3.104289 2.564148 2.152461 19 O 2.596508 2.314326 3.293450 2.500399 1.443797 20 O 3.958434 3.651862 4.512070 3.878735 2.377357 21 H 4.031829 3.965363 4.834776 4.354473 2.763794 22 O 2.645297 3.006181 3.491759 3.948607 2.474726 23 O 3.465526 3.854469 4.559670 4.602704 3.100203 6 7 8 9 10 6 C 0.000000 7 H 1.093312 0.000000 8 C 1.529541 2.173819 0.000000 9 H 2.143104 2.595805 1.095779 0.000000 10 H 2.152787 3.061501 1.096961 1.758863 0.000000 11 C 2.556123 2.714301 1.534219 2.163931 2.169615 12 H 2.830952 3.014429 2.186200 3.083248 2.537985 13 H 2.828640 2.547662 2.184888 2.521890 3.087346 14 H 3.501509 3.743493 2.175357 2.499957 2.500595 15 C 2.539574 2.742808 3.191640 2.787427 3.692837 16 H 2.862523 3.189816 2.951871 2.233432 3.384225 17 H 2.749576 2.499694 3.502815 3.099385 4.249677 18 H 3.479588 3.711131 4.202675 3.791274 4.562190 19 O 2.450079 2.717853 3.844700 4.141665 4.139739 20 O 2.844528 2.510710 4.320615 4.574472 4.910158 21 H 2.778181 2.384988 4.286895 4.750535 4.862548 22 O 1.473904 2.059593 2.382906 3.333517 2.554841 23 O 2.340057 2.391077 3.537593 4.409350 3.862153 11 12 13 14 15 11 C 0.000000 12 H 1.095024 0.000000 13 H 1.097063 1.773072 0.000000 14 H 1.095707 1.770824 1.771284 0.000000 15 C 4.492517 5.141798 4.527931 5.169011 0.000000 16 H 4.258407 5.062956 4.366404 4.726778 1.094645 17 H 4.530345 5.197864 4.301766 5.275125 1.093788 18 H 5.561164 6.175069 5.621562 6.218793 1.094724 19 O 5.004722 5.158243 5.162986 5.937897 2.436764 20 O 5.183686 5.342824 5.041078 6.201712 2.854306 21 H 4.943433 4.914515 4.813367 6.013832 3.554476 22 O 2.973206 2.673354 3.438443 3.931849 3.827152 23 O 3.904390 3.480361 4.095636 4.945266 4.391485 16 17 18 19 20 16 H 0.000000 17 H 1.780567 0.000000 18 H 1.773499 1.771428 0.000000 19 O 3.392005 2.762139 2.614196 0.000000 20 O 3.886992 2.584942 3.134167 1.454147 0.000000 21 H 4.499628 3.297266 3.983982 1.879600 0.980174 22 O 4.233935 4.079609 4.609201 2.799302 3.288483 23 O 5.030700 4.423858 5.067194 2.809935 2.871184 21 22 23 21 H 0.000000 22 O 2.829540 0.000000 23 O 2.093533 1.322965 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.613019 -0.475549 2.307118 2 6 0 -0.877011 -1.226654 1.556962 3 1 0 -0.199991 -2.080987 1.656442 4 1 0 -1.895489 -1.573450 1.757202 5 6 0 -0.806449 -0.646162 0.139783 6 6 0 0.562719 0.021177 -0.173405 7 1 0 0.519567 0.464994 -1.171651 8 6 0 1.798769 -0.867544 -0.025583 9 1 0 1.611905 -1.807924 -0.556148 10 1 0 1.929327 -1.124078 1.032939 11 6 0 3.077017 -0.215475 -0.568460 12 1 0 3.303384 0.718421 -0.043413 13 1 0 2.982880 0.011628 -1.637623 14 1 0 3.933484 -0.887382 -0.443647 15 6 0 -1.148856 -1.697965 -0.924735 16 1 0 -0.468109 -2.554036 -0.880305 17 1 0 -1.113446 -1.268877 -1.930221 18 1 0 -2.166201 -2.060416 -0.745683 19 8 0 -1.837908 0.363423 0.176948 20 8 0 -1.922696 1.043482 -1.105578 21 1 0 -1.403847 1.847203 -0.892110 22 8 0 0.787564 1.144367 0.754109 23 8 0 0.215842 2.272003 0.364486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5973487 1.0869681 0.8625183 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.6627612146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.6465738821 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.82D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.183770912 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38107 -19.33651 -19.31282 -19.30281 -10.36993 Alpha occ. eigenvalues -- -10.36558 -10.31169 -10.29146 -10.29115 -10.28857 Alpha occ. eigenvalues -- -1.30184 -1.21801 -1.02765 -0.99352 -0.89800 Alpha occ. eigenvalues -- -0.86947 -0.80536 -0.78905 -0.72338 -0.67014 Alpha occ. eigenvalues -- -0.63438 -0.62054 -0.60527 -0.57549 -0.56286 Alpha occ. eigenvalues -- -0.55323 -0.53536 -0.52755 -0.50268 -0.48695 Alpha occ. eigenvalues -- -0.48457 -0.48266 -0.47601 -0.45514 -0.44540 Alpha occ. eigenvalues -- -0.44288 -0.43097 -0.38874 -0.38444 -0.37454 Alpha occ. eigenvalues -- -0.35580 Alpha virt. eigenvalues -- 0.02559 0.03331 0.03603 0.04189 0.05169 Alpha virt. eigenvalues -- 0.05282 0.05774 0.05838 0.06127 0.07600 Alpha virt. eigenvalues -- 0.07695 0.08063 0.08684 0.09213 0.10434 Alpha virt. eigenvalues -- 0.10807 0.11162 0.11361 0.11600 0.12010 Alpha virt. eigenvalues -- 0.12663 0.12742 0.13106 0.13668 0.14093 Alpha virt. eigenvalues -- 0.14472 0.14819 0.14949 0.15501 0.15963 Alpha virt. eigenvalues -- 0.16043 0.16411 0.17452 0.17839 0.18355 Alpha virt. eigenvalues -- 0.18519 0.19186 0.19833 0.20229 0.20468 Alpha virt. eigenvalues -- 0.21163 0.21691 0.22148 0.22373 0.22902 Alpha virt. eigenvalues -- 0.23181 0.24201 0.24917 0.25205 0.25523 Alpha virt. eigenvalues -- 0.25988 0.26457 0.27121 0.27354 0.27534 Alpha virt. eigenvalues -- 0.27719 0.28244 0.28528 0.29209 0.29964 Alpha virt. eigenvalues -- 0.30178 0.30669 0.30949 0.31413 0.31437 Alpha virt. eigenvalues -- 0.32324 0.32482 0.32846 0.33863 0.34374 Alpha virt. eigenvalues -- 0.34656 0.35059 0.35410 0.36258 0.36701 Alpha virt. eigenvalues -- 0.36981 0.37463 0.38030 0.38404 0.38447 Alpha virt. eigenvalues -- 0.39037 0.39286 0.39715 0.39995 0.40796 Alpha virt. eigenvalues -- 0.41243 0.41628 0.41874 0.42854 0.43222 Alpha virt. eigenvalues -- 0.43262 0.43434 0.43721 0.44153 0.44581 Alpha virt. eigenvalues -- 0.44672 0.45840 0.46004 0.46476 0.46604 Alpha virt. eigenvalues -- 0.47253 0.47750 0.48431 0.48601 0.48939 Alpha virt. eigenvalues -- 0.49803 0.50176 0.50351 0.51043 0.51697 Alpha virt. eigenvalues -- 0.52054 0.52521 0.52672 0.53202 0.53899 Alpha virt. eigenvalues -- 0.54514 0.55112 0.55450 0.55830 0.56040 Alpha virt. eigenvalues -- 0.56586 0.57406 0.57660 0.57946 0.59059 Alpha virt. eigenvalues -- 0.59652 0.59861 0.60741 0.61133 0.61798 Alpha virt. eigenvalues -- 0.62404 0.62979 0.63428 0.64403 0.64473 Alpha virt. eigenvalues -- 0.64919 0.65808 0.66027 0.67037 0.67784 Alpha virt. eigenvalues -- 0.68135 0.69292 0.70309 0.71000 0.71474 Alpha virt. eigenvalues -- 0.71986 0.71999 0.72891 0.74161 0.74545 Alpha virt. eigenvalues -- 0.75339 0.75701 0.76849 0.77015 0.77749 Alpha virt. eigenvalues -- 0.78204 0.78519 0.79136 0.79518 0.80396 Alpha virt. eigenvalues -- 0.80543 0.81343 0.82214 0.82730 0.83464 Alpha virt. eigenvalues -- 0.84147 0.84299 0.84551 0.85493 0.85608 Alpha virt. eigenvalues -- 0.86702 0.87340 0.87715 0.88149 0.89087 Alpha virt. eigenvalues -- 0.89216 0.89814 0.90065 0.91345 0.91783 Alpha virt. eigenvalues -- 0.91875 0.92552 0.92721 0.93398 0.93870 Alpha virt. eigenvalues -- 0.94269 0.94596 0.95361 0.96033 0.96646 Alpha virt. eigenvalues -- 0.96937 0.97301 0.98120 0.98759 0.99011 Alpha virt. eigenvalues -- 1.00722 1.01115 1.01268 1.01906 1.02086 Alpha virt. eigenvalues -- 1.03291 1.03872 1.04690 1.05155 1.05997 Alpha virt. eigenvalues -- 1.06780 1.07285 1.07519 1.07814 1.08954 Alpha virt. eigenvalues -- 1.09343 1.09789 1.10352 1.10841 1.11772 Alpha virt. eigenvalues -- 1.11966 1.12510 1.13394 1.13938 1.14820 Alpha virt. eigenvalues -- 1.15261 1.15906 1.16274 1.17800 1.18261 Alpha virt. eigenvalues -- 1.19102 1.19669 1.19900 1.20768 1.21282 Alpha virt. eigenvalues -- 1.21734 1.22094 1.23089 1.24143 1.24288 Alpha virt. eigenvalues -- 1.25104 1.25322 1.26462 1.26802 1.27228 Alpha virt. eigenvalues -- 1.28457 1.29385 1.29961 1.30288 1.31409 Alpha virt. eigenvalues -- 1.31489 1.33072 1.33580 1.34594 1.35793 Alpha virt. eigenvalues -- 1.36531 1.36837 1.37989 1.38297 1.38926 Alpha virt. eigenvalues -- 1.39359 1.40336 1.40691 1.41226 1.41713 Alpha virt. eigenvalues -- 1.43728 1.44274 1.44875 1.45444 1.45688 Alpha virt. eigenvalues -- 1.46138 1.46935 1.47369 1.47836 1.48706 Alpha virt. eigenvalues -- 1.49490 1.49734 1.50264 1.51371 1.52316 Alpha virt. eigenvalues -- 1.53074 1.54112 1.54862 1.55238 1.55506 Alpha virt. eigenvalues -- 1.56308 1.57039 1.57480 1.58449 1.59233 Alpha virt. eigenvalues -- 1.59953 1.60464 1.60690 1.60879 1.61419 Alpha virt. eigenvalues -- 1.61891 1.62790 1.63744 1.64555 1.65122 Alpha virt. eigenvalues -- 1.65160 1.65803 1.66578 1.66851 1.67611 Alpha virt. eigenvalues -- 1.68194 1.69450 1.69796 1.70653 1.70999 Alpha virt. eigenvalues -- 1.71892 1.72532 1.73388 1.73988 1.74861 Alpha virt. eigenvalues -- 1.76312 1.76654 1.76889 1.78261 1.78746 Alpha virt. eigenvalues -- 1.79567 1.79800 1.81069 1.81610 1.82579 Alpha virt. eigenvalues -- 1.83276 1.83785 1.84090 1.85068 1.85482 Alpha virt. eigenvalues -- 1.87238 1.87455 1.87970 1.88643 1.89543 Alpha virt. eigenvalues -- 1.90888 1.92158 1.92853 1.93568 1.94213 Alpha virt. eigenvalues -- 1.95222 1.95892 1.96433 1.97264 1.97805 Alpha virt. eigenvalues -- 1.99404 1.99887 2.00614 2.01430 2.02745 Alpha virt. eigenvalues -- 2.03467 2.04213 2.05198 2.05755 2.07059 Alpha virt. eigenvalues -- 2.07919 2.09021 2.10195 2.11048 2.11228 Alpha virt. eigenvalues -- 2.12353 2.13153 2.14346 2.15591 2.15935 Alpha virt. eigenvalues -- 2.16784 2.18427 2.19106 2.19497 2.20010 Alpha virt. eigenvalues -- 2.20798 2.21711 2.22831 2.22974 2.24522 Alpha virt. eigenvalues -- 2.25759 2.26242 2.26802 2.27242 2.28849 Alpha virt. eigenvalues -- 2.29215 2.30518 2.31583 2.32774 2.34494 Alpha virt. eigenvalues -- 2.34619 2.34841 2.36130 2.36570 2.38257 Alpha virt. eigenvalues -- 2.39669 2.40337 2.41503 2.42372 2.43750 Alpha virt. eigenvalues -- 2.44354 2.46517 2.46967 2.47409 2.50480 Alpha virt. eigenvalues -- 2.52729 2.53252 2.53862 2.54763 2.58447 Alpha virt. eigenvalues -- 2.59650 2.60489 2.61489 2.63389 2.64119 Alpha virt. eigenvalues -- 2.67221 2.68360 2.69405 2.72648 2.73459 Alpha virt. eigenvalues -- 2.74735 2.76378 2.76965 2.79728 2.81637 Alpha virt. eigenvalues -- 2.83037 2.83253 2.85654 2.87294 2.89481 Alpha virt. eigenvalues -- 2.90619 2.91441 2.95443 2.96996 2.97939 Alpha virt. eigenvalues -- 2.99650 2.99945 3.03856 3.04939 3.05658 Alpha virt. eigenvalues -- 3.07075 3.08765 3.11586 3.12665 3.15328 Alpha virt. eigenvalues -- 3.17791 3.19959 3.21147 3.21893 3.23765 Alpha virt. eigenvalues -- 3.25820 3.26049 3.27519 3.28235 3.29991 Alpha virt. eigenvalues -- 3.32567 3.33255 3.34367 3.37322 3.37920 Alpha virt. eigenvalues -- 3.38791 3.39795 3.42385 3.43493 3.44378 Alpha virt. eigenvalues -- 3.44647 3.46033 3.46842 3.47446 3.49532 Alpha virt. eigenvalues -- 3.50703 3.51218 3.51656 3.52832 3.54617 Alpha virt. eigenvalues -- 3.55331 3.55982 3.56824 3.56994 3.59346 Alpha virt. eigenvalues -- 3.59970 3.60793 3.61063 3.63567 3.64302 Alpha virt. eigenvalues -- 3.65160 3.65712 3.66191 3.67871 3.68725 Alpha virt. eigenvalues -- 3.70091 3.70966 3.71296 3.72166 3.73536 Alpha virt. eigenvalues -- 3.73915 3.76167 3.77591 3.78264 3.79508 Alpha virt. eigenvalues -- 3.80034 3.81707 3.82074 3.83658 3.85368 Alpha virt. eigenvalues -- 3.86097 3.87120 3.88484 3.89701 3.91622 Alpha virt. eigenvalues -- 3.92287 3.93209 3.93540 3.96084 3.96408 Alpha virt. eigenvalues -- 3.97389 3.98099 3.99067 4.00863 4.02485 Alpha virt. eigenvalues -- 4.02847 4.04377 4.04772 4.05466 4.05939 Alpha virt. eigenvalues -- 4.07717 4.08737 4.09952 4.12081 4.12821 Alpha virt. eigenvalues -- 4.13463 4.15117 4.15993 4.16498 4.17595 Alpha virt. eigenvalues -- 4.18593 4.20698 4.21026 4.22883 4.24004 Alpha virt. eigenvalues -- 4.24435 4.26125 4.27520 4.29775 4.30909 Alpha virt. eigenvalues -- 4.31547 4.33114 4.33690 4.36987 4.37321 Alpha virt. eigenvalues -- 4.39154 4.39627 4.42574 4.43721 4.44297 Alpha virt. eigenvalues -- 4.47364 4.47713 4.48179 4.51010 4.51312 Alpha virt. eigenvalues -- 4.52299 4.54205 4.54633 4.56493 4.57335 Alpha virt. eigenvalues -- 4.58645 4.60017 4.60813 4.62454 4.62891 Alpha virt. eigenvalues -- 4.63140 4.64280 4.66020 4.66374 4.68523 Alpha virt. eigenvalues -- 4.69733 4.71263 4.71830 4.72999 4.75587 Alpha virt. eigenvalues -- 4.76786 4.79282 4.79880 4.81610 4.82724 Alpha virt. eigenvalues -- 4.83783 4.86775 4.87088 4.87816 4.88968 Alpha virt. eigenvalues -- 4.91776 4.93012 4.94951 4.95367 4.96654 Alpha virt. eigenvalues -- 4.97594 5.00650 5.01462 5.01999 5.04418 Alpha virt. eigenvalues -- 5.06968 5.07317 5.08249 5.09874 5.10471 Alpha virt. eigenvalues -- 5.11513 5.12982 5.14949 5.16812 5.17448 Alpha virt. eigenvalues -- 5.18444 5.20378 5.21421 5.22335 5.23439 Alpha virt. eigenvalues -- 5.24800 5.26667 5.28244 5.28813 5.31164 Alpha virt. eigenvalues -- 5.31574 5.32114 5.32959 5.35865 5.38619 Alpha virt. eigenvalues -- 5.39812 5.41657 5.43217 5.44915 5.46095 Alpha virt. eigenvalues -- 5.47174 5.49885 5.51945 5.53456 5.54084 Alpha virt. eigenvalues -- 5.56784 5.57966 5.58391 5.64493 5.65271 Alpha virt. eigenvalues -- 5.66812 5.72977 5.74039 5.77536 5.81632 Alpha virt. eigenvalues -- 5.84101 5.86913 5.87385 5.90317 5.91035 Alpha virt. eigenvalues -- 5.92828 5.93746 5.95935 5.96241 5.98931 Alpha virt. eigenvalues -- 6.01794 6.03250 6.03616 6.07619 6.08634 Alpha virt. eigenvalues -- 6.12756 6.20489 6.27312 6.30381 6.32443 Alpha virt. eigenvalues -- 6.35771 6.38710 6.42164 6.44890 6.49267 Alpha virt. eigenvalues -- 6.49891 6.51795 6.53114 6.56010 6.57358 Alpha virt. eigenvalues -- 6.59846 6.60910 6.64859 6.65778 6.67306 Alpha virt. eigenvalues -- 6.68066 6.69658 6.70573 6.72639 6.74262 Alpha virt. eigenvalues -- 6.76891 6.80858 6.83305 6.84076 6.89791 Alpha virt. eigenvalues -- 6.91873 6.94942 6.97408 6.99065 7.01670 Alpha virt. eigenvalues -- 7.03479 7.06409 7.08426 7.11115 7.13980 Alpha virt. eigenvalues -- 7.15881 7.18368 7.22330 7.25599 7.29607 Alpha virt. eigenvalues -- 7.35297 7.41507 7.45562 7.47085 7.53004 Alpha virt. eigenvalues -- 7.67905 7.74060 7.84088 7.87726 7.93562 Alpha virt. eigenvalues -- 8.23242 8.37991 8.41255 13.61237 15.49891 Alpha virt. eigenvalues -- 15.60558 15.72082 17.28259 17.54085 17.77786 Alpha virt. eigenvalues -- 17.97231 18.28265 19.41996 Beta occ. eigenvalues -- -19.37212 -19.31972 -19.31269 -19.30282 -10.36964 Beta occ. eigenvalues -- -10.36590 -10.31164 -10.29146 -10.29115 -10.28852 Beta occ. eigenvalues -- -1.27345 -1.21745 -1.02383 -0.96984 -0.88567 Beta occ. eigenvalues -- -0.86867 -0.80519 -0.78289 -0.72235 -0.66508 Beta occ. eigenvalues -- -0.62592 -0.60680 -0.59288 -0.57163 -0.55576 Beta occ. eigenvalues -- -0.53915 -0.52596 -0.50312 -0.49771 -0.48398 Beta occ. eigenvalues -- -0.48245 -0.48055 -0.47246 -0.45254 -0.44424 Beta occ. eigenvalues -- -0.44033 -0.42222 -0.38305 -0.36338 -0.35972 Beta virt. eigenvalues -- -0.04612 0.02564 0.03350 0.03608 0.04217 Beta virt. eigenvalues -- 0.05183 0.05287 0.05823 0.05848 0.06145 Beta virt. eigenvalues -- 0.07616 0.07719 0.08080 0.08713 0.09230 Beta virt. eigenvalues -- 0.10514 0.10828 0.11186 0.11387 0.11648 Beta virt. eigenvalues -- 0.12031 0.12785 0.13002 0.13165 0.13695 Beta virt. eigenvalues -- 0.14279 0.14579 0.14879 0.14991 0.15543 Beta virt. eigenvalues -- 0.16000 0.16212 0.16448 0.17481 0.17959 Beta virt. eigenvalues -- 0.18369 0.18555 0.19313 0.19861 0.20277 Beta virt. eigenvalues -- 0.20628 0.21267 0.21806 0.22204 0.22610 Beta virt. eigenvalues -- 0.23053 0.23647 0.24311 0.25025 0.25225 Beta virt. eigenvalues -- 0.25566 0.26039 0.26510 0.27160 0.27385 Beta virt. eigenvalues -- 0.27616 0.27804 0.28340 0.28580 0.29300 Beta virt. eigenvalues -- 0.30079 0.30290 0.30708 0.31001 0.31462 Beta virt. eigenvalues -- 0.31528 0.32390 0.32538 0.32901 0.33975 Beta virt. eigenvalues -- 0.34397 0.34683 0.35089 0.35453 0.36294 Beta virt. eigenvalues -- 0.36728 0.37027 0.37496 0.38084 0.38424 Beta virt. eigenvalues -- 0.38480 0.39056 0.39315 0.39727 0.40050 Beta virt. eigenvalues -- 0.40828 0.41268 0.41685 0.41930 0.42887 Beta virt. eigenvalues -- 0.43252 0.43288 0.43469 0.43758 0.44168 Beta virt. eigenvalues -- 0.44595 0.44799 0.45865 0.46027 0.46486 Beta virt. eigenvalues -- 0.46631 0.47276 0.47780 0.48444 0.48641 Beta virt. eigenvalues -- 0.48957 0.49815 0.50208 0.50414 0.51056 Beta virt. eigenvalues -- 0.51719 0.52136 0.52531 0.52711 0.53240 Beta virt. eigenvalues -- 0.53944 0.54595 0.55138 0.55506 0.55880 Beta virt. eigenvalues -- 0.56063 0.56617 0.57436 0.57685 0.58001 Beta virt. eigenvalues -- 0.59076 0.59670 0.59933 0.60758 0.61141 Beta virt. eigenvalues -- 0.61813 0.62508 0.63017 0.63458 0.64473 Beta virt. eigenvalues -- 0.64506 0.64965 0.65816 0.66057 0.67182 Beta virt. eigenvalues -- 0.67869 0.68190 0.69331 0.70345 0.71030 Beta virt. eigenvalues -- 0.71522 0.72021 0.72063 0.72978 0.74185 Beta virt. eigenvalues -- 0.74696 0.75437 0.75803 0.76919 0.77093 Beta virt. eigenvalues -- 0.77798 0.78306 0.78630 0.79255 0.79535 Beta virt. eigenvalues -- 0.80441 0.80698 0.81359 0.82310 0.82764 Beta virt. eigenvalues -- 0.83544 0.84220 0.84385 0.84605 0.85560 Beta virt. eigenvalues -- 0.85660 0.86754 0.87483 0.87743 0.88176 Beta virt. eigenvalues -- 0.89177 0.89265 0.89865 0.90209 0.91381 Beta virt. eigenvalues -- 0.91810 0.91939 0.92701 0.92827 0.93421 Beta virt. eigenvalues -- 0.93973 0.94310 0.94614 0.95441 0.96143 Beta virt. eigenvalues -- 0.96677 0.97002 0.97353 0.98163 0.98846 Beta virt. eigenvalues -- 0.99096 1.00768 1.01173 1.01327 1.01971 Beta virt. eigenvalues -- 1.02322 1.03372 1.03929 1.04785 1.05212 Beta virt. eigenvalues -- 1.06043 1.06872 1.07386 1.07591 1.07853 Beta virt. eigenvalues -- 1.09092 1.09385 1.09816 1.10389 1.10904 Beta virt. eigenvalues -- 1.11836 1.12001 1.12540 1.13425 1.13991 Beta virt. eigenvalues -- 1.14875 1.15302 1.15947 1.16367 1.17826 Beta virt. eigenvalues -- 1.18337 1.19149 1.19706 1.19931 1.20793 Beta virt. eigenvalues -- 1.21341 1.21764 1.22173 1.23127 1.24152 Beta virt. eigenvalues -- 1.24346 1.25158 1.25361 1.26530 1.26840 Beta virt. eigenvalues -- 1.27387 1.28501 1.29424 1.30092 1.30352 Beta virt. eigenvalues -- 1.31455 1.31546 1.33146 1.33696 1.34630 Beta virt. eigenvalues -- 1.35837 1.36558 1.36874 1.38044 1.38351 Beta virt. eigenvalues -- 1.38971 1.39394 1.40360 1.40731 1.41290 Beta virt. eigenvalues -- 1.41742 1.43902 1.44313 1.44944 1.45475 Beta virt. eigenvalues -- 1.45741 1.46227 1.47051 1.47437 1.47917 Beta virt. eigenvalues -- 1.48771 1.49585 1.49898 1.50357 1.51504 Beta virt. eigenvalues -- 1.52365 1.53216 1.54221 1.55024 1.55349 Beta virt. eigenvalues -- 1.55528 1.56368 1.57079 1.57513 1.58548 Beta virt. eigenvalues -- 1.59265 1.59988 1.60520 1.60733 1.60986 Beta virt. eigenvalues -- 1.61447 1.61912 1.62823 1.63824 1.64623 Beta virt. eigenvalues -- 1.65212 1.65228 1.65887 1.66671 1.66908 Beta virt. eigenvalues -- 1.67673 1.68256 1.69521 1.69846 1.70734 Beta virt. eigenvalues -- 1.71062 1.71974 1.72637 1.73445 1.74029 Beta virt. eigenvalues -- 1.74928 1.76399 1.76734 1.76944 1.78300 Beta virt. eigenvalues -- 1.78771 1.79660 1.79902 1.81195 1.81727 Beta virt. eigenvalues -- 1.82627 1.83357 1.83869 1.84152 1.85168 Beta virt. eigenvalues -- 1.85544 1.87339 1.87648 1.88072 1.88840 Beta virt. eigenvalues -- 1.89614 1.90973 1.92241 1.92922 1.93600 Beta virt. eigenvalues -- 1.94325 1.95273 1.96004 1.96509 1.97336 Beta virt. eigenvalues -- 1.97988 1.99526 2.00023 2.00693 2.01538 Beta virt. eigenvalues -- 2.02889 2.03555 2.04421 2.05475 2.05838 Beta virt. eigenvalues -- 2.07285 2.07967 2.09271 2.10370 2.11145 Beta virt. eigenvalues -- 2.11347 2.12472 2.13215 2.14596 2.15817 Beta virt. eigenvalues -- 2.16296 2.17152 2.18553 2.19656 2.20022 Beta virt. eigenvalues -- 2.20185 2.21035 2.22041 2.22975 2.23698 Beta virt. eigenvalues -- 2.24987 2.26006 2.26447 2.27107 2.27531 Beta virt. eigenvalues -- 2.29057 2.29317 2.30705 2.31724 2.32910 Beta virt. eigenvalues -- 2.34618 2.34760 2.35075 2.36407 2.36909 Beta virt. eigenvalues -- 2.38379 2.39979 2.40559 2.41942 2.42620 Beta virt. eigenvalues -- 2.43923 2.44596 2.46807 2.47146 2.47578 Beta virt. eigenvalues -- 2.50792 2.53115 2.53661 2.54038 2.54929 Beta virt. eigenvalues -- 2.58748 2.59820 2.60617 2.61886 2.63612 Beta virt. eigenvalues -- 2.64347 2.67521 2.68588 2.69636 2.72759 Beta virt. eigenvalues -- 2.73659 2.74844 2.76588 2.77247 2.79953 Beta virt. eigenvalues -- 2.82071 2.83216 2.83512 2.85820 2.87512 Beta virt. eigenvalues -- 2.89783 2.90800 2.91733 2.95523 2.97283 Beta virt. eigenvalues -- 2.98128 2.99727 3.00104 3.04046 3.05238 Beta virt. eigenvalues -- 3.05916 3.07202 3.08855 3.11786 3.12852 Beta virt. eigenvalues -- 3.15522 3.18085 3.20193 3.21288 3.22249 Beta virt. eigenvalues -- 3.23805 3.25895 3.26294 3.27811 3.28457 Beta virt. eigenvalues -- 3.30187 3.32741 3.33371 3.34744 3.37464 Beta virt. eigenvalues -- 3.38153 3.38965 3.40055 3.42458 3.43720 Beta virt. eigenvalues -- 3.44474 3.44731 3.46091 3.46934 3.47667 Beta virt. eigenvalues -- 3.49650 3.50758 3.51276 3.51686 3.52950 Beta virt. eigenvalues -- 3.54639 3.55420 3.56035 3.56898 3.57060 Beta virt. eigenvalues -- 3.59408 3.60049 3.60848 3.61167 3.63600 Beta virt. eigenvalues -- 3.64422 3.65207 3.65747 3.66234 3.67916 Beta virt. eigenvalues -- 3.68764 3.70120 3.71000 3.71358 3.72221 Beta virt. eigenvalues -- 3.73572 3.73942 3.76221 3.77635 3.78296 Beta virt. eigenvalues -- 3.79580 3.80089 3.81789 3.82125 3.83679 Beta virt. eigenvalues -- 3.85436 3.86112 3.87191 3.88550 3.89745 Beta virt. eigenvalues -- 3.91669 3.92351 3.93258 3.93647 3.96143 Beta virt. eigenvalues -- 3.96445 3.97416 3.98165 3.99106 4.00965 Beta virt. eigenvalues -- 4.02545 4.02931 4.04401 4.04829 4.05508 Beta virt. eigenvalues -- 4.06000 4.07767 4.08893 4.10010 4.12131 Beta virt. eigenvalues -- 4.12934 4.13534 4.15287 4.16111 4.16591 Beta virt. eigenvalues -- 4.17634 4.18712 4.20759 4.21317 4.22953 Beta virt. eigenvalues -- 4.24097 4.24471 4.26216 4.27587 4.29844 Beta virt. eigenvalues -- 4.30963 4.31583 4.33332 4.33869 4.37045 Beta virt. eigenvalues -- 4.37447 4.39250 4.39867 4.42793 4.43802 Beta virt. eigenvalues -- 4.44578 4.47719 4.47916 4.48607 4.51094 Beta virt. eigenvalues -- 4.51678 4.52363 4.54370 4.55304 4.56915 Beta virt. eigenvalues -- 4.57488 4.59054 4.60093 4.61034 4.62571 Beta virt. eigenvalues -- 4.63116 4.63524 4.64481 4.66236 4.66426 Beta virt. eigenvalues -- 4.68589 4.70136 4.71345 4.71908 4.73047 Beta virt. eigenvalues -- 4.75777 4.77091 4.79458 4.80000 4.81704 Beta virt. eigenvalues -- 4.83177 4.83824 4.86887 4.87250 4.87939 Beta virt. eigenvalues -- 4.89160 4.91942 4.93354 4.95022 4.95565 Beta virt. eigenvalues -- 4.96757 4.98037 5.00742 5.01764 5.02341 Beta virt. eigenvalues -- 5.04450 5.07016 5.07406 5.08280 5.09985 Beta virt. eigenvalues -- 5.10544 5.11548 5.13042 5.14978 5.16885 Beta virt. eigenvalues -- 5.17508 5.18476 5.20446 5.21504 5.22421 Beta virt. eigenvalues -- 5.23478 5.24893 5.26714 5.28292 5.28871 Beta virt. eigenvalues -- 5.31225 5.31636 5.32228 5.33144 5.35892 Beta virt. eigenvalues -- 5.38666 5.39902 5.41770 5.43247 5.44974 Beta virt. eigenvalues -- 5.46146 5.47215 5.49917 5.52049 5.53515 Beta virt. eigenvalues -- 5.54169 5.56854 5.58013 5.58445 5.64562 Beta virt. eigenvalues -- 5.65414 5.66854 5.73056 5.74194 5.77675 Beta virt. eigenvalues -- 5.81764 5.84248 5.86963 5.87983 5.90448 Beta virt. eigenvalues -- 5.91303 5.93364 5.94047 5.96191 5.96821 Beta virt. eigenvalues -- 5.99149 6.02692 6.03525 6.04012 6.07948 Beta virt. eigenvalues -- 6.09216 6.12921 6.20647 6.28813 6.32153 Beta virt. eigenvalues -- 6.34784 6.36085 6.39861 6.45540 6.46635 Beta virt. eigenvalues -- 6.49771 6.51023 6.52788 6.53560 6.57050 Beta virt. eigenvalues -- 6.57712 6.60173 6.61242 6.65194 6.66316 Beta virt. eigenvalues -- 6.67921 6.69143 6.70660 6.70901 6.73424 Beta virt. eigenvalues -- 6.74863 6.78240 6.83488 6.84673 6.86347 Beta virt. eigenvalues -- 6.92559 6.93716 6.95105 6.98632 7.00608 Beta virt. eigenvalues -- 7.02188 7.03895 7.08189 7.10134 7.11860 Beta virt. eigenvalues -- 7.15857 7.17946 7.19281 7.23722 7.26345 Beta virt. eigenvalues -- 7.31437 7.36186 7.43271 7.46363 7.48347 Beta virt. eigenvalues -- 7.54094 7.67968 7.74157 7.84500 7.88466 Beta virt. eigenvalues -- 7.94667 8.23273 8.38955 8.41278 13.64074 Beta virt. eigenvalues -- 15.49938 15.61849 15.72113 17.28268 17.54119 Beta virt. eigenvalues -- 17.77810 17.97228 18.28273 19.41994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404638 0.425387 -0.015322 0.015205 -0.017741 -0.113078 2 C 0.425387 7.136462 0.318189 0.546250 -0.807442 -0.265234 3 H -0.015322 0.318189 0.412716 -0.024967 0.014943 -0.004289 4 H 0.015205 0.546250 -0.024967 0.468900 -0.155839 -0.017300 5 C -0.017741 -0.807442 0.014943 -0.155839 7.358934 -0.421630 6 C -0.113078 -0.265234 -0.004289 -0.017300 -0.421630 6.455436 7 H -0.006475 0.011366 0.013996 -0.003424 -0.287449 0.304734 8 C -0.009522 -0.033915 0.003948 0.004108 -0.119482 -0.282462 9 H -0.001342 0.013838 0.001437 0.001559 -0.009161 -0.022828 10 H -0.014255 -0.033454 -0.010321 -0.000454 -0.113097 -0.068047 11 C 0.001463 -0.002484 -0.000109 -0.000497 0.006940 0.016113 12 H 0.000474 0.002433 0.000252 -0.000086 0.005318 -0.009371 13 H 0.000412 0.000486 -0.000216 0.000176 0.018101 -0.008830 14 H 0.000002 0.001116 -0.000495 0.000041 -0.003112 -0.025574 15 C 0.020915 -0.034891 -0.029860 -0.037874 -0.510684 -0.067672 16 H 0.001806 -0.013455 0.003772 -0.003605 0.028693 -0.043713 17 H 0.002798 0.028944 -0.003327 0.003102 -0.075990 -0.051633 18 H -0.004333 -0.045490 -0.000292 -0.019749 -0.113122 0.041830 19 O 0.018557 0.028168 -0.007099 0.031475 -0.664978 0.165402 20 O -0.003306 0.009188 0.002081 -0.006392 -0.058153 -0.040474 21 H -0.000487 0.005142 0.000319 -0.000265 0.018754 0.008208 22 O 0.018430 0.041362 -0.005010 0.008927 0.049872 -0.230969 23 O 0.008624 -0.003502 0.001636 -0.000974 0.020620 -0.148175 7 8 9 10 11 12 1 H -0.006475 -0.009522 -0.001342 -0.014255 0.001463 0.000474 2 C 0.011366 -0.033915 0.013838 -0.033454 -0.002484 0.002433 3 H 0.013996 0.003948 0.001437 -0.010321 -0.000109 0.000252 4 H -0.003424 0.004108 0.001559 -0.000454 -0.000497 -0.000086 5 C -0.287449 -0.119482 -0.009161 -0.113097 0.006940 0.005318 6 C 0.304734 -0.282462 -0.022828 -0.068047 0.016113 -0.009371 7 H 0.862388 -0.166464 0.001208 0.005431 0.002974 -0.003594 8 C -0.166464 6.532778 0.360146 0.564580 -0.132892 -0.009120 9 H 0.001208 0.360146 0.385386 -0.022319 -0.033183 0.000486 10 H 0.005431 0.564580 -0.022319 0.544944 -0.051998 -0.007755 11 C 0.002974 -0.132892 -0.033183 -0.051998 6.081453 0.387783 12 H -0.003594 -0.009120 0.000486 -0.007755 0.387783 0.356463 13 H -0.010692 -0.005461 -0.003865 -0.010669 0.390572 0.010227 14 H -0.011351 -0.019212 -0.008613 -0.001992 0.423658 -0.008349 15 C -0.086681 -0.059643 0.003061 0.006320 -0.013124 0.001109 16 H 0.017307 -0.006697 -0.008537 0.000103 0.000556 0.000022 17 H -0.040151 -0.007185 0.001109 -0.002763 -0.002351 0.000297 18 H -0.000007 0.003391 0.000007 0.002001 -0.000712 0.000005 19 O 0.078053 0.002462 0.000150 0.009978 -0.001032 -0.000595 20 O -0.049501 0.008272 0.001346 -0.001083 0.001228 0.000562 21 H -0.016965 -0.003717 0.000076 -0.000592 0.000097 0.000096 22 O -0.080842 0.070022 -0.001801 0.029275 -0.007670 -0.006659 23 O 0.039865 -0.006744 -0.000266 -0.004779 0.007462 0.002943 13 14 15 16 17 18 1 H 0.000412 0.000002 0.020915 0.001806 0.002798 -0.004333 2 C 0.000486 0.001116 -0.034891 -0.013455 0.028944 -0.045490 3 H -0.000216 -0.000495 -0.029860 0.003772 -0.003327 -0.000292 4 H 0.000176 0.000041 -0.037874 -0.003605 0.003102 -0.019749 5 C 0.018101 -0.003112 -0.510684 0.028693 -0.075990 -0.113122 6 C -0.008830 -0.025574 -0.067672 -0.043713 -0.051633 0.041830 7 H -0.010692 -0.011351 -0.086681 0.017307 -0.040151 -0.000007 8 C -0.005461 -0.019212 -0.059643 -0.006697 -0.007185 0.003391 9 H -0.003865 -0.008613 0.003061 -0.008537 0.001109 0.000007 10 H -0.010669 -0.001992 0.006320 0.000103 -0.002763 0.002001 11 C 0.390572 0.423658 -0.013124 0.000556 -0.002351 -0.000712 12 H 0.010227 -0.008349 0.001109 0.000022 0.000297 0.000005 13 H 0.362271 -0.004393 -0.003117 -0.000363 0.000732 -0.000391 14 H -0.004393 0.387609 0.002018 -0.000051 0.000074 0.000077 15 C -0.003117 0.002018 6.772030 0.316049 0.481883 0.512900 16 H -0.000363 -0.000051 0.316049 0.417904 -0.030433 -0.015787 17 H 0.000732 0.000074 0.481883 -0.030433 0.415734 -0.006496 18 H -0.000391 0.000077 0.512900 -0.015787 -0.006496 0.440274 19 O -0.000429 -0.000099 0.091541 -0.002386 0.011872 0.007476 20 O 0.000812 0.000301 0.010832 0.003615 0.004849 -0.002131 21 H -0.000067 0.000134 0.002971 -0.002335 0.002889 0.001397 22 O -0.002250 0.003126 0.025342 0.005397 0.005735 -0.002773 23 O -0.002419 -0.000894 -0.000941 -0.000094 -0.002289 0.000871 19 20 21 22 23 1 H 0.018557 -0.003306 -0.000487 0.018430 0.008624 2 C 0.028168 0.009188 0.005142 0.041362 -0.003502 3 H -0.007099 0.002081 0.000319 -0.005010 0.001636 4 H 0.031475 -0.006392 -0.000265 0.008927 -0.000974 5 C -0.664978 -0.058153 0.018754 0.049872 0.020620 6 C 0.165402 -0.040474 0.008208 -0.230969 -0.148175 7 H 0.078053 -0.049501 -0.016965 -0.080842 0.039865 8 C 0.002462 0.008272 -0.003717 0.070022 -0.006744 9 H 0.000150 0.001346 0.000076 -0.001801 -0.000266 10 H 0.009978 -0.001083 -0.000592 0.029275 -0.004779 11 C -0.001032 0.001228 0.000097 -0.007670 0.007462 12 H -0.000595 0.000562 0.000096 -0.006659 0.002943 13 H -0.000429 0.000812 -0.000067 -0.002250 -0.002419 14 H -0.000099 0.000301 0.000134 0.003126 -0.000894 15 C 0.091541 0.010832 0.002971 0.025342 -0.000941 16 H -0.002386 0.003615 -0.002335 0.005397 -0.000094 17 H 0.011872 0.004849 0.002889 0.005735 -0.002289 18 H 0.007476 -0.002131 0.001397 -0.002773 0.000871 19 O 9.001882 -0.156141 0.019362 -0.008414 -0.020329 20 O -0.156141 8.531696 0.180486 0.012238 -0.004680 21 H 0.019362 0.180486 0.522784 -0.007375 -0.000072 22 O -0.008414 0.012238 -0.007375 8.645136 -0.232139 23 O -0.020329 -0.004680 -0.000072 -0.232139 8.753299 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003072 -0.009152 -0.002140 -0.003180 0.009506 0.004791 2 C -0.009152 0.010328 -0.000390 0.004339 -0.051219 0.017347 3 H -0.002140 -0.000390 -0.000830 0.001073 -0.009113 0.006740 4 H -0.003180 0.004339 0.001073 0.003555 -0.020075 0.007369 5 C 0.009506 -0.051219 -0.009113 -0.020075 0.166669 0.011522 6 C 0.004791 0.017347 0.006740 0.007369 0.011522 -0.050144 7 H -0.000379 0.008673 0.000745 0.001124 -0.060008 -0.001095 8 C -0.000015 0.006649 0.000608 0.001515 0.010775 -0.016273 9 H -0.000479 0.002314 -0.000096 0.000279 -0.008405 0.001301 10 H 0.001042 0.006127 0.002480 0.000467 0.003027 0.008390 11 C -0.000323 0.000101 0.000008 0.000168 -0.003397 -0.004128 12 H -0.000027 -0.000060 -0.000044 -0.000024 -0.000215 0.001486 13 H -0.000042 -0.000238 -0.000062 0.000012 0.000840 -0.003165 14 H -0.000004 -0.000140 -0.000049 0.000035 0.002553 -0.011560 15 C 0.001484 -0.002834 0.000647 -0.000263 0.007847 -0.010442 16 H -0.000157 0.000999 0.000077 0.000774 -0.009464 0.003680 17 H -0.000168 -0.001752 -0.000231 -0.000439 -0.006134 0.004717 18 H 0.000295 0.002424 0.000401 0.000418 0.011041 -0.008397 19 O -0.000297 0.003026 0.000704 0.001603 -0.014190 0.001311 20 O -0.000449 0.000469 0.000053 0.000348 -0.010834 0.005086 21 H -0.000111 0.000156 -0.000016 0.000013 0.001700 -0.000466 22 O -0.007049 0.007240 -0.000315 0.001433 -0.057208 0.036475 23 O 0.001694 -0.005479 -0.000359 -0.001007 0.035283 -0.020274 7 8 9 10 11 12 1 H -0.000379 -0.000015 -0.000479 0.001042 -0.000323 -0.000027 2 C 0.008673 0.006649 0.002314 0.006127 0.000101 -0.000060 3 H 0.000745 0.000608 -0.000096 0.002480 0.000008 -0.000044 4 H 0.001124 0.001515 0.000279 0.000467 0.000168 -0.000024 5 C -0.060008 0.010775 -0.008405 0.003027 -0.003397 -0.000215 6 C -0.001095 -0.016273 0.001301 0.008390 -0.004128 0.001486 7 H 0.084497 -0.018347 0.004349 0.003416 0.001103 0.001176 8 C -0.018347 0.017430 -0.005058 -0.015971 0.006574 -0.001502 9 H 0.004349 -0.005058 0.003224 0.005707 -0.001347 0.000166 10 H 0.003416 -0.015971 0.005707 -0.013615 0.003132 0.001413 11 C 0.001103 0.006574 -0.001347 0.003132 0.002405 0.000869 12 H 0.001176 -0.001502 0.000166 0.001413 0.000869 0.001760 13 H -0.004670 0.003093 -0.000666 0.001008 -0.000871 -0.001040 14 H -0.003256 0.007218 -0.001982 -0.002813 -0.004377 -0.003145 15 C -0.004259 -0.005380 -0.000821 -0.001646 -0.000466 0.000068 16 H 0.002183 0.000755 0.000936 0.000534 0.000098 0.000001 17 H -0.000053 -0.000104 -0.000089 0.000371 0.000069 0.000016 18 H -0.001049 0.000204 0.000009 -0.000323 -0.000041 0.000003 19 O 0.002433 0.000108 0.000345 -0.000230 0.000108 -0.000002 20 O 0.002653 0.000609 0.000059 0.000209 0.000165 -0.000005 21 H -0.000861 0.000103 -0.000026 0.000093 0.000039 0.000012 22 O -0.017540 0.021503 0.000986 -0.004777 -0.002681 -0.000257 23 O 0.006774 -0.007984 -0.000283 0.000285 0.002142 0.000458 13 14 15 16 17 18 1 H -0.000042 -0.000004 0.001484 -0.000157 -0.000168 0.000295 2 C -0.000238 -0.000140 -0.002834 0.000999 -0.001752 0.002424 3 H -0.000062 -0.000049 0.000647 0.000077 -0.000231 0.000401 4 H 0.000012 0.000035 -0.000263 0.000774 -0.000439 0.000418 5 C 0.000840 0.002553 0.007847 -0.009464 -0.006134 0.011041 6 C -0.003165 -0.011560 -0.010442 0.003680 0.004717 -0.008397 7 H -0.004670 -0.003256 -0.004259 0.002183 -0.000053 -0.001049 8 C 0.003093 0.007218 -0.005380 0.000755 -0.000104 0.000204 9 H -0.000666 -0.001982 -0.000821 0.000936 -0.000089 0.000009 10 H 0.001008 -0.002813 -0.001646 0.000534 0.000371 -0.000323 11 C -0.000871 -0.004377 -0.000466 0.000098 0.000069 -0.000041 12 H -0.001040 -0.003145 0.000068 0.000001 0.000016 0.000003 13 H 0.000959 0.002398 -0.000048 -0.000007 -0.000163 0.000034 14 H 0.002398 0.013784 -0.000298 -0.000046 -0.000045 0.000014 15 C -0.000048 -0.000298 0.020979 -0.001670 0.005134 -0.003499 16 H -0.000007 -0.000046 -0.001670 0.001409 -0.001394 0.000420 17 H -0.000163 -0.000045 0.005134 -0.001394 -0.001736 0.001962 18 H 0.000034 0.000014 -0.003499 0.000420 0.001962 -0.003681 19 O -0.000018 -0.000011 0.000527 0.000280 0.000239 -0.000750 20 O -0.000019 -0.000009 -0.000285 0.000169 -0.000141 -0.000037 21 H -0.000001 -0.000012 -0.000098 -0.000015 0.000058 0.000046 22 O 0.003351 0.003228 -0.000097 0.000247 -0.000199 0.000301 23 O -0.000480 -0.000654 -0.000364 -0.000249 -0.000045 0.000068 19 20 21 22 23 1 H -0.000297 -0.000449 -0.000111 -0.007049 0.001694 2 C 0.003026 0.000469 0.000156 0.007240 -0.005479 3 H 0.000704 0.000053 -0.000016 -0.000315 -0.000359 4 H 0.001603 0.000348 0.000013 0.001433 -0.001007 5 C -0.014190 -0.010834 0.001700 -0.057208 0.035283 6 C 0.001311 0.005086 -0.000466 0.036475 -0.020274 7 H 0.002433 0.002653 -0.000861 -0.017540 0.006774 8 C 0.000108 0.000609 0.000103 0.021503 -0.007984 9 H 0.000345 0.000059 -0.000026 0.000986 -0.000283 10 H -0.000230 0.000209 0.000093 -0.004777 0.000285 11 C 0.000108 0.000165 0.000039 -0.002681 0.002142 12 H -0.000002 -0.000005 0.000012 -0.000257 0.000458 13 H -0.000018 -0.000019 -0.000001 0.003351 -0.000480 14 H -0.000011 -0.000009 -0.000012 0.003228 -0.000654 15 C 0.000527 -0.000285 -0.000098 -0.000097 -0.000364 16 H 0.000280 0.000169 -0.000015 0.000247 -0.000249 17 H 0.000239 -0.000141 0.000058 -0.000199 -0.000045 18 H -0.000750 -0.000037 0.000046 0.000301 0.000068 19 O 0.005768 0.001270 -0.000321 0.006849 -0.004514 20 O 0.001270 0.000435 0.000063 0.001207 -0.003202 21 H -0.000321 0.000063 -0.000421 -0.000372 -0.001174 22 O 0.006849 0.001207 -0.000372 0.449970 -0.149511 23 O -0.004514 -0.003202 -0.001174 -0.149511 0.846726 Mulliken charges and spin densities: 1 2 1 H 0.267149 -0.002089 2 C -1.328462 -0.001070 3 H 0.328018 -0.000107 4 H 0.191683 -0.000460 5 C 1.835705 0.010500 6 C 0.829557 -0.015727 7 H 0.426274 0.007608 8 C -0.687191 0.006509 9 H 0.342105 0.000425 10 H 0.180945 -0.001674 11 C -1.074250 -0.000650 12 H 0.277062 0.001107 13 H 0.269374 0.000204 14 H 0.265979 0.000829 15 C -1.402484 0.004217 16 H 0.332230 -0.000439 17 H 0.262600 -0.000128 18 H 0.201056 -0.000136 19 O -0.604878 0.004239 20 O -0.445645 -0.002186 21 H 0.269157 -0.001610 22 O -0.328961 0.292784 23 O -0.407022 0.697851 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.541612 -0.003725 5 C 1.835705 0.010500 6 C 1.255831 -0.008119 8 C -0.164142 0.005261 11 C -0.261835 0.001491 15 C -0.606599 0.003515 19 O -0.604878 0.004239 20 O -0.176488 -0.003796 22 O -0.328961 0.292784 23 O -0.407022 0.697851 Electronic spatial extent (au): = 1548.9753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3597 Y= -2.8841 Z= -0.5217 Tot= 3.7627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7206 YY= -61.4437 ZZ= -61.2868 XY= 0.2833 XZ= -2.1555 YZ= -2.5863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2369 YY= 1.0400 ZZ= 1.1969 XY= 0.2833 XZ= -2.1555 YZ= -2.5863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3696 YYY= 11.9690 ZZZ= 1.8969 XYY= -8.3408 XXY= -2.4461 XXZ= 4.1504 XZZ= -1.6082 YZZ= 4.3516 YYZ= -5.6725 XYZ= -0.7334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1054.5715 YYYY= -613.3814 ZZZZ= -333.0615 XXXY= 7.8110 XXXZ= 0.1642 YYYX= -22.4684 YYYZ= -14.5908 ZZZX= 3.4220 ZZZY= -0.7841 XXYY= -263.3910 XXZZ= -235.6842 YYZZ= -158.0348 XXYZ= 1.6933 YYXZ= 4.6766 ZZXY= -0.2173 N-N= 6.156465738821D+02 E-N=-2.488729344738D+03 KE= 5.337094690152D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05386 0.01922 0.01797 2 C(13) -0.00002 -0.02003 -0.00715 -0.00668 3 H(1) 0.00003 0.15009 0.05356 0.05007 4 H(1) -0.00002 -0.10491 -0.03743 -0.03499 5 C(13) 0.00933 10.48688 3.74198 3.49805 6 C(13) -0.00964 -10.83287 -3.86544 -3.61346 7 H(1) 0.00176 7.84844 2.80052 2.61796 8 C(13) 0.00215 2.41946 0.86332 0.80704 9 H(1) -0.00020 -0.87910 -0.31368 -0.29323 10 H(1) -0.00018 -0.79331 -0.28307 -0.26462 11 C(13) -0.00020 -0.22811 -0.08139 -0.07609 12 H(1) 0.00007 0.32648 0.11650 0.10890 13 H(1) 0.00011 0.50938 0.18176 0.16991 14 H(1) -0.00003 -0.12211 -0.04357 -0.04073 15 C(13) 0.00165 1.85443 0.66171 0.61857 16 H(1) -0.00004 -0.16596 -0.05922 -0.05536 17 H(1) -0.00002 -0.10389 -0.03707 -0.03465 18 H(1) 0.00021 0.93273 0.33282 0.31112 19 O(17) 0.00038 -0.22933 -0.08183 -0.07650 20 O(17) -0.00010 0.06283 0.02242 0.02096 21 H(1) 0.00013 0.59073 0.21079 0.19705 22 O(17) 0.04179 -25.33583 -9.04046 -8.45112 23 O(17) 0.04021 -24.37648 -8.69814 -8.13112 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002718 0.002517 0.000201 2 Atom -0.001975 0.004803 -0.002828 3 Atom -0.001976 0.003638 -0.001662 4 Atom -0.000153 0.001433 -0.001280 5 Atom 0.013154 0.002835 -0.015988 6 Atom -0.003970 0.009836 -0.005866 7 Atom -0.009372 0.002207 0.007165 8 Atom -0.002216 0.008365 -0.006148 9 Atom -0.001774 0.003506 -0.001731 10 Atom -0.001720 0.005841 -0.004121 11 Atom 0.001718 -0.000200 -0.001518 12 Atom 0.007720 -0.003214 -0.004506 13 Atom 0.000652 -0.000846 0.000195 14 Atom 0.001301 0.000095 -0.001396 15 Atom -0.002596 0.003052 -0.000456 16 Atom -0.001269 0.002402 -0.001133 17 Atom -0.001317 0.000797 0.000519 18 Atom 0.000014 0.001063 -0.001077 19 Atom 0.013638 0.002026 -0.015663 20 Atom -0.001660 -0.002643 0.004303 21 Atom 0.007287 -0.010959 0.003673 22 Atom 0.858664 -0.662478 -0.196186 23 Atom 1.631790 -1.246957 -0.384834 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004173 -0.003457 -0.006200 2 Atom 0.004056 -0.001035 -0.001805 3 Atom 0.001007 -0.000173 -0.001811 4 Atom 0.002374 -0.000980 -0.001272 5 Atom 0.020294 0.000766 0.001445 6 Atom 0.001201 0.001681 0.011061 7 Atom -0.000787 0.000588 0.013917 8 Atom -0.008230 -0.000419 0.001768 9 Atom -0.001801 -0.000572 0.002075 10 Atom -0.005187 0.000661 -0.001657 11 Atom -0.004391 -0.002396 0.002878 12 Atom -0.004197 -0.002987 0.000845 13 Atom -0.002406 -0.002990 0.001941 14 Atom -0.002234 -0.000848 0.000662 15 Atom 0.003177 0.002143 0.004632 16 Atom 0.000524 0.000270 0.001436 17 Atom 0.001412 0.001183 0.002232 18 Atom 0.001753 0.000512 0.000973 19 Atom 0.026416 0.010365 0.006227 20 Atom -0.000269 0.004442 0.006576 21 Atom 0.003495 0.016742 0.003057 22 Atom 0.528886 -1.027751 -0.264662 23 Atom 0.925077 -1.851015 -0.535669 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.684 -0.958 -0.895 0.9172 -0.3487 0.1928 1 H(1) Bbb -0.0049 -2.640 -0.942 -0.881 0.0684 0.6145 0.7859 Bcc 0.0100 5.324 1.900 1.776 0.3925 0.7077 -0.5875 Baa -0.0039 -0.525 -0.188 -0.175 0.8974 -0.3666 0.2456 2 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.1427 0.2855 0.9477 Bcc 0.0071 0.957 0.341 0.319 0.4176 0.8855 -0.2039 Baa -0.0023 -1.236 -0.441 -0.412 -0.5830 0.3250 0.7447 3 H(1) Bbb -0.0020 -1.090 -0.389 -0.364 0.7970 0.0506 0.6019 Bcc 0.0044 2.326 0.830 0.776 0.1579 0.9444 -0.2885 Baa -0.0019 -1.009 -0.360 -0.336 0.7956 -0.3912 0.4626 4 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 -0.2354 0.5039 0.8310 Bcc 0.0037 1.955 0.698 0.652 0.5582 0.7701 -0.3088 Baa -0.0162 -2.171 -0.775 -0.724 0.0991 -0.1801 0.9786 5 C(13) Bbb -0.0128 -1.719 -0.613 -0.573 -0.6068 0.7685 0.2029 Bcc 0.0290 3.889 1.388 1.297 0.7887 0.6139 0.0332 Baa -0.0117 -1.569 -0.560 -0.523 -0.1230 -0.4480 0.8855 6 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.9880 -0.1390 0.0669 Bcc 0.0157 2.110 0.753 0.704 0.0931 0.8831 0.4598 Baa -0.0104 -5.545 -1.979 -1.850 0.6929 0.5536 -0.4620 7 H(1) Bbb -0.0084 -4.498 -1.605 -1.500 0.7211 -0.5302 0.4460 Bcc 0.0188 10.043 3.583 3.350 -0.0019 0.6422 0.7666 Baa -0.0070 -0.943 -0.336 -0.315 0.7076 0.4417 -0.5515 8 C(13) Bbb -0.0060 -0.804 -0.287 -0.268 0.5229 0.1977 0.8292 Bcc 0.0130 1.747 0.623 0.583 -0.4752 0.8751 0.0911 Baa -0.0025 -1.318 -0.470 -0.440 -0.3022 -0.3927 0.8686 9 H(1) Bbb -0.0023 -1.229 -0.438 -0.410 0.9120 0.1459 0.3833 Bcc 0.0048 2.547 0.909 0.850 -0.2772 0.9080 0.3141 Baa -0.0045 -2.413 -0.861 -0.805 0.5768 0.4023 0.7109 10 H(1) Bbb -0.0042 -2.242 -0.800 -0.748 -0.6834 -0.2391 0.6898 Bcc 0.0087 4.655 1.661 1.553 -0.4475 0.8837 -0.1371 Baa -0.0042 -0.561 -0.200 -0.187 0.3744 0.7780 -0.5044 11 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 0.6139 0.1997 0.7637 Bcc 0.0069 0.922 0.329 0.308 0.6950 -0.5956 -0.4028 Baa -0.0052 -2.785 -0.994 -0.929 0.2768 0.1818 0.9436 12 H(1) Bbb -0.0046 -2.453 -0.875 -0.818 0.2560 0.9325 -0.2548 Bcc 0.0098 5.238 1.869 1.747 0.9262 -0.3121 -0.2116 Baa -0.0027 -1.449 -0.517 -0.483 0.7423 0.5312 0.4085 13 H(1) Bbb -0.0023 -1.240 -0.442 -0.414 -0.1249 0.7086 -0.6944 Bcc 0.0050 2.689 0.959 0.897 0.6583 -0.4644 -0.5924 Baa -0.0016 -0.879 -0.314 -0.293 -0.0085 -0.3646 0.9311 14 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 0.6341 0.7180 0.2870 Bcc 0.0033 1.740 0.621 0.580 0.7732 -0.5929 -0.2251 Baa -0.0040 -0.541 -0.193 -0.180 0.9318 -0.3455 -0.1109 15 C(13) Bbb -0.0037 -0.490 -0.175 -0.163 -0.0980 -0.5339 0.8398 Bcc 0.0077 1.031 0.368 0.344 0.3494 0.7717 0.5314 Baa -0.0017 -0.887 -0.317 -0.296 -0.2422 -0.2954 0.9242 16 H(1) Bbb -0.0013 -0.709 -0.253 -0.237 0.9607 -0.2063 0.1859 Bcc 0.0030 1.596 0.570 0.532 0.1358 0.9328 0.3337 Baa -0.0020 -1.082 -0.386 -0.361 0.9151 -0.3955 -0.0784 17 H(1) Bbb -0.0016 -0.831 -0.296 -0.277 -0.1976 -0.6094 0.7678 Bcc 0.0036 1.913 0.683 0.638 0.3514 0.6872 0.6359 Baa -0.0015 -0.807 -0.288 -0.269 0.3489 -0.5296 0.7732 18 H(1) Bbb -0.0012 -0.624 -0.223 -0.208 0.7484 -0.3392 -0.5700 Bcc 0.0027 1.431 0.511 0.477 0.5641 0.7775 0.2780 Baa -0.0204 1.480 0.528 0.494 0.5975 -0.5375 -0.5950 19 O(17) Bbb -0.0171 1.239 0.442 0.413 0.2427 -0.5860 0.7731 Bcc 0.0376 -2.719 -0.970 -0.907 0.7642 0.6064 0.2197 Baa -0.0078 0.565 0.202 0.188 0.4272 0.7196 -0.5475 20 O(17) Bbb -0.0017 0.124 0.044 0.041 0.8451 -0.5331 -0.0413 Bcc 0.0095 -0.688 -0.246 -0.230 0.3215 0.4450 0.8358 Baa -0.0116 -6.194 -2.210 -2.066 -0.2546 0.9632 0.0863 21 H(1) Bbb -0.0113 -6.053 -2.160 -2.019 -0.6257 -0.2321 0.7448 Bcc 0.0230 12.248 4.370 4.085 0.7374 0.1356 0.6617 Baa -0.8673 62.757 22.393 20.933 -0.5264 0.6477 -0.5508 22 O(17) Bbb -0.7702 55.730 19.886 18.590 0.1875 0.7203 0.6678 Bcc 1.6375 -118.487 -42.279 -39.523 0.8293 0.2483 -0.5006 Baa -1.5197 109.967 39.239 36.681 -0.3577 0.9220 -0.1481 23 O(17) Bbb -1.4806 107.135 38.228 35.736 0.4200 0.3005 0.8563 Bcc 3.0003 -217.101 -77.467 -72.417 0.8341 0.2441 -0.4947 --------------------------------------------------------------------------------- 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 -0.000622941 -0.002097008 -0.003025434 2 6 0.000543036 0.000124232 -0.001387955 3 1 -0.001907655 0.003001371 -0.001005059 4 1 0.003414171 0.001316455 -0.001267405 5 6 -0.003051953 0.003363236 -0.000068411 6 6 0.000580650 0.003881154 0.003994242 7 1 -0.000116938 -0.001569384 0.002238857 8 6 -0.000985261 0.000492502 -0.000524764 9 1 0.000252717 0.003412449 0.001695465 10 1 -0.000867656 0.001141003 -0.003422231 11 6 -0.000671328 -0.000337567 0.000080781 12 1 -0.001328746 -0.003342988 -0.001639017 13 1 -0.000226451 -0.000961634 0.004012748 14 1 -0.003532385 0.002412117 -0.000311851 15 6 0.000260493 0.000809086 0.001022449 16 1 -0.001898436 0.003137056 0.000364717 17 1 0.000302145 -0.000851711 0.003579055 18 1 0.003579302 0.001489559 -0.000176105 19 8 0.005149614 0.001463088 -0.014534606 20 8 0.006863398 0.000397024 0.017283286 21 1 -0.004891896 -0.009430464 -0.002312171 22 8 -0.009841443 0.010946389 -0.009920741 23 8 0.008997566 -0.018795965 0.005324149 ------------------------------------------------------------------- Cartesian Forces: Max 0.018795965 RMS 0.004980593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021474046 RMS 0.003717249 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00301 0.00313 0.00328 0.00375 Eigenvalues --- 0.00579 0.00714 0.01112 0.03479 0.03694 Eigenvalues --- 0.03967 0.04736 0.04810 0.05387 0.05430 Eigenvalues --- 0.05495 0.05533 0.05715 0.05740 0.05930 Eigenvalues --- 0.06832 0.07956 0.08396 0.12249 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16955 0.17221 0.19398 0.21921 0.25000 Eigenvalues --- 0.25000 0.27230 0.28952 0.29037 0.29140 Eigenvalues --- 0.29466 0.34009 0.34020 0.34153 0.34161 Eigenvalues --- 0.34238 0.34272 0.34281 0.34287 0.34312 Eigenvalues --- 0.34368 0.34379 0.34433 0.35277 0.37707 Eigenvalues --- 0.39069 0.51351 0.61199 RFO step: Lambda=-4.28544742D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04464689 RMS(Int)= 0.00246256 Iteration 2 RMS(Cart)= 0.00229674 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06714 -0.00366 0.00000 -0.01053 -0.01053 2.05662 R2 2.06848 -0.00361 0.00000 -0.01041 -0.01041 2.05808 R3 2.06807 -0.00383 0.00000 -0.01102 -0.01102 2.05705 R4 2.89711 -0.00713 0.00000 -0.02411 -0.02411 2.87300 R5 2.93854 -0.00828 0.00000 -0.02995 -0.02995 2.90859 R6 2.90104 -0.00696 0.00000 -0.02370 -0.02370 2.87734 R7 2.72838 -0.01037 0.00000 -0.02626 -0.02626 2.70212 R8 2.06606 -0.00268 0.00000 -0.00768 -0.00768 2.05838 R9 2.89041 -0.00761 0.00000 -0.02544 -0.02544 2.86497 R10 2.78528 -0.00901 0.00000 -0.02522 -0.02522 2.76005 R11 2.07072 -0.00379 0.00000 -0.01097 -0.01097 2.05975 R12 2.07296 -0.00367 0.00000 -0.01066 -0.01066 2.06229 R13 2.89925 -0.00650 0.00000 -0.02205 -0.02205 2.87720 R14 2.06930 -0.00391 0.00000 -0.01128 -0.01128 2.05802 R15 2.07315 -0.00409 0.00000 -0.01187 -0.01187 2.06128 R16 2.07059 -0.00428 0.00000 -0.01237 -0.01237 2.05822 R17 2.06858 -0.00362 0.00000 -0.01042 -0.01042 2.05816 R18 2.06696 -0.00362 0.00000 -0.01039 -0.01039 2.05657 R19 2.06873 -0.00385 0.00000 -0.01109 -0.01109 2.05764 R20 2.74794 -0.01754 0.00000 -0.04600 -0.04600 2.70193 R21 1.85226 -0.01083 0.00000 -0.02092 -0.02092 1.83134 R22 2.50004 -0.02147 0.00000 -0.03485 -0.03485 2.46520 A1 1.90110 0.00068 0.00000 0.00291 0.00289 1.90399 A2 1.89305 0.00072 0.00000 0.00534 0.00534 1.89840 A3 1.94210 -0.00070 0.00000 -0.00447 -0.00448 1.93762 A4 1.88773 0.00070 0.00000 0.00461 0.00460 1.89234 A5 1.92952 -0.00085 0.00000 -0.00566 -0.00567 1.92384 A6 1.90918 -0.00048 0.00000 -0.00226 -0.00226 1.90692 A7 1.97056 -0.00060 0.00000 -0.00725 -0.00727 1.96329 A8 1.95121 0.00014 0.00000 -0.00039 -0.00046 1.95075 A9 1.78042 0.00057 0.00000 0.00871 0.00871 1.78913 A10 1.92918 -0.00011 0.00000 -0.00498 -0.00501 1.92417 A11 1.91147 -0.00008 0.00000 0.00015 0.00018 1.91166 A12 1.91516 0.00014 0.00000 0.00523 0.00522 1.92038 A13 1.90007 0.00063 0.00000 0.00280 0.00278 1.90285 A14 2.02943 -0.00237 0.00000 -0.01542 -0.01544 2.01399 A15 1.91199 0.00061 0.00000 0.00128 0.00124 1.91323 A16 1.93478 0.00073 0.00000 0.00358 0.00356 1.93835 A17 1.84549 -0.00007 0.00000 0.00868 0.00866 1.85414 A18 1.83246 0.00068 0.00000 0.00126 0.00122 1.83367 A19 1.89024 0.00018 0.00000 -0.00122 -0.00121 1.88902 A20 1.90215 0.00008 0.00000 -0.00246 -0.00245 1.89969 A21 1.97376 -0.00135 0.00000 -0.00721 -0.00721 1.96655 A22 1.86171 -0.00008 0.00000 0.00338 0.00336 1.86507 A23 1.91293 0.00058 0.00000 0.00390 0.00389 1.91681 A24 1.91950 0.00066 0.00000 0.00412 0.00409 1.92359 A25 1.94448 -0.00062 0.00000 -0.00412 -0.00413 1.94035 A26 1.94050 -0.00065 0.00000 -0.00425 -0.00426 1.93624 A27 1.92870 -0.00016 0.00000 -0.00035 -0.00035 1.92835 A28 1.88439 0.00054 0.00000 0.00209 0.00207 1.88646 A29 1.88260 0.00047 0.00000 0.00342 0.00342 1.88602 A30 1.88077 0.00050 0.00000 0.00373 0.00373 1.88450 A31 1.94869 -0.00078 0.00000 -0.00543 -0.00544 1.94325 A32 1.94061 -0.00074 0.00000 -0.00451 -0.00453 1.93609 A33 1.89727 -0.00036 0.00000 -0.00149 -0.00149 1.89578 A34 1.90072 0.00069 0.00000 0.00294 0.00292 1.90364 A35 1.88848 0.00057 0.00000 0.00348 0.00348 1.89195 A36 1.88633 0.00070 0.00000 0.00557 0.00557 1.89190 A37 1.92407 -0.00390 0.00000 -0.01533 -0.01533 1.90874 A38 1.73202 -0.00065 0.00000 -0.00396 -0.00396 1.72807 A39 1.98044 -0.00286 0.00000 -0.01126 -0.01126 1.96918 D1 0.93422 0.00006 0.00000 0.00494 0.00493 0.93916 D2 3.12260 -0.00045 0.00000 -0.00781 -0.00780 3.11479 D3 -1.11539 0.00010 0.00000 0.00298 0.00299 -1.11240 D4 -1.18073 0.00025 0.00000 0.00812 0.00810 -1.17263 D5 1.00765 -0.00026 0.00000 -0.00463 -0.00463 1.00301 D6 3.05284 0.00029 0.00000 0.00616 0.00616 3.05900 D7 3.02553 0.00020 0.00000 0.00731 0.00730 3.03282 D8 -1.06928 -0.00031 0.00000 -0.00544 -0.00544 -1.07472 D9 0.97591 0.00024 0.00000 0.00535 0.00535 0.98127 D10 -3.08084 -0.00050 0.00000 -0.00668 -0.00667 -3.08751 D11 1.00260 -0.00017 0.00000 -0.00191 -0.00190 1.00071 D12 -1.07052 0.00009 0.00000 0.00591 0.00592 -1.06460 D13 1.00210 -0.00014 0.00000 0.00340 0.00339 1.00549 D14 -1.19763 0.00019 0.00000 0.00817 0.00816 -1.18947 D15 3.01243 0.00045 0.00000 0.01600 0.01598 3.02841 D16 -1.11000 -0.00019 0.00000 -0.00002 -0.00002 -1.11002 D17 2.97345 0.00014 0.00000 0.00475 0.00475 2.97820 D18 0.90032 0.00040 0.00000 0.01257 0.01257 0.91289 D19 -1.03307 0.00050 0.00000 0.01100 0.01101 -1.02206 D20 3.12340 0.00069 0.00000 0.01423 0.01423 3.13763 D21 1.04893 0.00049 0.00000 0.01104 0.01104 1.05997 D22 1.17797 -0.00027 0.00000 -0.00276 -0.00276 1.17521 D23 -0.94875 -0.00008 0.00000 0.00047 0.00047 -0.94828 D24 -3.02321 -0.00027 0.00000 -0.00272 -0.00272 -3.02594 D25 -2.99530 -0.00035 0.00000 -0.00236 -0.00236 -2.99766 D26 1.16116 -0.00016 0.00000 0.00087 0.00086 1.16203 D27 -0.91330 -0.00035 0.00000 -0.00233 -0.00233 -0.91563 D28 3.13825 -0.00026 0.00000 0.00061 0.00060 3.13884 D29 1.04663 0.00017 0.00000 0.00427 0.00427 1.05090 D30 -1.07394 0.00027 0.00000 0.00702 0.00703 -1.06691 D31 0.85295 -0.00006 0.00000 0.00141 0.00140 0.85435 D32 -1.16598 -0.00010 0.00000 -0.00061 -0.00062 -1.16659 D33 2.97662 -0.00008 0.00000 0.00080 0.00079 2.97742 D34 -1.32923 0.00037 0.00000 0.00695 0.00694 -1.32228 D35 2.93503 0.00033 0.00000 0.00492 0.00493 2.93996 D36 0.79445 0.00034 0.00000 0.00633 0.00634 0.80078 D37 2.96890 -0.00024 0.00000 -0.00548 -0.00548 2.96342 D38 0.94998 -0.00028 0.00000 -0.00751 -0.00750 0.94248 D39 -1.19061 -0.00027 0.00000 -0.00609 -0.00609 -1.19670 D40 -1.46804 -0.00114 0.00000 -0.01823 -0.01825 -1.48629 D41 0.57689 -0.00014 0.00000 -0.00959 -0.00959 0.56730 D42 2.62385 0.00095 0.00000 -0.00109 -0.00107 2.62278 D43 1.05112 -0.00013 0.00000 -0.00350 -0.00349 1.04763 D44 -1.05173 0.00005 0.00000 -0.00044 -0.00045 -1.05217 D45 -3.13944 -0.00005 0.00000 -0.00213 -0.00213 -3.14157 D46 -3.12120 -0.00040 0.00000 -0.00712 -0.00712 -3.12832 D47 1.05914 -0.00022 0.00000 -0.00406 -0.00408 1.05506 D48 -1.02857 -0.00032 0.00000 -0.00575 -0.00576 -1.03433 D49 -1.07977 0.00023 0.00000 0.00169 0.00170 -1.07807 D50 3.10056 0.00041 0.00000 0.00474 0.00475 3.10531 D51 1.01285 0.00031 0.00000 0.00305 0.00306 1.01592 D52 -1.72832 0.00172 0.00000 0.17092 0.17092 -1.55740 Item Value Threshold Converged? Maximum Force 0.021474 0.000450 NO RMS Force 0.003717 0.000300 NO Maximum Displacement 0.260799 0.001800 NO RMS Displacement 0.044716 0.001200 NO Predicted change in Energy=-2.233641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.593390 -0.469062 2.288608 2 6 0 -0.855682 -1.218105 1.543916 3 1 0 -0.168454 -2.058893 1.627000 4 1 0 -1.863404 -1.576103 1.747058 5 6 0 -0.804333 -0.633836 0.141282 6 6 0 0.547302 0.033729 -0.169273 7 1 0 0.503470 0.479193 -1.162302 8 6 0 1.762503 -0.861552 -0.026967 9 1 0 1.565865 -1.790920 -0.561430 10 1 0 1.887189 -1.121945 1.025471 11 6 0 3.032969 -0.216289 -0.563349 12 1 0 3.257751 0.708868 -0.034577 13 1 0 2.934269 0.015629 -1.624611 14 1 0 3.881653 -0.888371 -0.443704 15 6 0 -1.132103 -1.677698 -0.917635 16 1 0 -0.443586 -2.520249 -0.870079 17 1 0 -1.095342 -1.244318 -1.915232 18 1 0 -2.140767 -2.047661 -0.740625 19 8 0 -1.830571 0.361032 0.182420 20 8 0 -1.906855 1.016144 -1.086178 21 1 0 -1.265838 1.725830 -0.929312 22 8 0 0.775976 1.134948 0.762526 23 8 0 0.220814 2.249827 0.374420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088315 0.000000 3 H 1.773657 1.089087 0.000000 4 H 1.769676 1.088546 1.766453 0.000000 5 C 2.163945 1.520326 2.154644 2.141965 0.000000 6 C 2.755932 2.543712 2.849206 3.474966 1.539158 7 H 3.743137 3.471561 3.830610 4.276764 2.156042 8 C 3.326586 3.074036 2.810307 4.099384 2.582404 9 H 3.812140 3.259523 2.805156 4.139462 2.729558 10 H 2.859204 2.793095 2.337815 3.846283 2.874776 11 C 4.620394 4.534954 4.294406 5.582252 3.923741 12 H 4.649301 4.808867 4.707464 5.884008 4.281859 13 H 5.290803 5.091699 4.950102 6.076136 4.185371 14 H 5.259977 5.147980 4.696946 6.186928 4.729214 15 C 3.468575 2.519299 2.747562 2.765088 1.522624 16 H 3.769233 2.773586 2.554203 3.123572 2.170609 17 H 4.304097 3.467540 3.751008 3.756643 2.164861 18 H 3.750014 2.749316 3.081525 2.547129 2.136051 19 O 2.579864 2.301685 3.271923 2.490313 1.429901 20 O 3.914104 3.607524 4.454125 3.840425 2.333377 21 H 3.952815 3.866760 4.697138 4.292179 2.631954 22 O 2.603255 2.968120 3.440913 3.909658 2.451922 23 O 3.423361 3.814855 4.503948 4.567914 3.069331 6 7 8 9 10 6 C 0.000000 7 H 1.089250 0.000000 8 C 1.516078 2.161422 0.000000 9 H 2.126171 2.577430 1.089973 0.000000 10 H 2.135016 3.043792 1.091319 1.751865 0.000000 11 C 2.529100 2.690875 1.522548 2.152176 2.158094 12 H 2.796514 2.985059 2.168420 3.064146 2.520717 13 H 2.795702 2.517420 2.166783 2.503299 3.068123 14 H 3.470371 3.714665 2.159904 2.488238 2.488155 15 C 2.511858 2.717929 3.136579 2.723735 3.633269 16 H 2.827684 3.158950 2.885991 2.159879 3.313741 17 H 2.716626 2.468520 3.446640 3.035387 4.190250 18 H 3.447368 3.681684 4.141458 3.719831 4.494494 19 O 2.425922 2.696292 3.801149 4.089008 4.090440 20 O 2.797989 2.470583 4.255803 4.496082 4.839965 21 H 2.593904 2.176887 4.084069 4.530056 4.676812 22 O 1.460556 2.051643 2.362741 3.307187 2.529328 23 O 2.305056 2.361472 3.495510 4.360345 3.817003 11 12 13 14 15 11 C 0.000000 12 H 1.089055 0.000000 13 H 1.090782 1.764491 0.000000 14 H 1.089161 1.762898 1.763319 0.000000 15 C 4.428212 5.074082 4.461228 5.097587 0.000000 16 H 4.181956 4.982485 4.290676 4.642469 1.089132 17 H 4.464010 5.128471 4.231984 5.202169 1.088287 18 H 5.491165 6.102537 5.549287 6.140167 1.088856 19 O 4.954139 5.104812 5.107677 5.880692 2.419586 20 O 5.118018 5.279531 4.972668 6.127542 2.808101 21 H 4.731331 4.722036 4.587933 5.793662 3.406174 22 O 2.945811 2.641236 3.407276 3.897953 3.791396 23 O 3.856080 3.429988 4.043587 4.890741 4.350315 16 17 18 19 20 16 H 0.000000 17 H 1.773452 0.000000 18 H 1.766499 1.765779 0.000000 19 O 3.366491 2.741871 2.598083 0.000000 20 O 3.833267 2.540782 3.092091 1.429802 0.000000 21 H 4.325366 3.134148 3.878187 1.848660 0.969105 22 O 4.184877 4.041426 4.571198 2.780208 3.260277 23 O 4.974317 4.379934 5.028796 2.795102 2.860471 21 22 23 21 H 0.000000 22 O 2.716701 0.000000 23 O 2.045586 1.304525 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.593146 -0.443064 2.289052 2 6 0 -0.859951 -1.197414 1.551353 3 1 0 -0.177451 -2.041275 1.641921 4 1 0 -1.869600 -1.547832 1.758107 5 6 0 -0.805842 -0.626339 0.143399 6 6 0 0.549423 0.030699 -0.173719 7 1 0 0.507727 0.467273 -1.170780 8 6 0 1.759602 -0.870093 -0.023607 9 1 0 1.557512 -1.803199 -0.549453 10 1 0 1.883221 -1.121519 1.031135 11 6 0 3.033487 -0.236969 -0.566310 12 1 0 3.263694 0.691715 -0.046126 13 1 0 2.935691 -0.014244 -1.629623 14 1 0 3.878407 -0.912711 -0.440784 15 6 0 -1.139909 -1.678004 -0.905785 16 1 0 -0.456145 -2.523961 -0.850727 17 1 0 -1.101084 -1.254010 -1.907329 18 1 0 -2.150579 -2.040620 -0.725052 19 8 0 -1.826428 0.374648 0.175746 20 8 0 -1.899498 1.018514 -1.098785 21 1 0 -1.254422 1.725975 -0.948652 22 8 0 0.784672 1.139110 0.747859 23 8 0 0.235668 2.253501 0.349721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6306235 1.1135457 0.8846606 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.6155289138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.5992198460 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003701 -0.000651 0.002608 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185254742 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000115593 -0.000172144 0.000214590 2 6 0.000665309 -0.001024417 0.000386912 3 1 -0.000447250 0.000020623 0.000447779 4 1 0.000094368 -0.000011190 0.000128214 5 6 -0.002851785 0.000388605 0.002013226 6 6 0.002291578 0.000551651 0.003955129 7 1 0.001148509 -0.000255466 -0.000167379 8 6 0.000576670 -0.000829179 -0.001323787 9 1 0.000514527 0.000142595 0.000305822 10 1 0.000033834 0.000067559 -0.000200877 11 6 0.000487000 -0.000526817 0.000108802 12 1 0.000162786 0.000048872 -0.000070851 13 1 0.000099754 0.000015934 -0.000003565 14 1 0.000225971 0.000337543 -0.000126729 15 6 0.000011126 -0.000910773 -0.000617357 16 1 -0.000587479 -0.000026649 -0.000069423 17 1 -0.000077069 -0.000401590 -0.000003805 18 1 0.000040476 -0.000083568 -0.000217824 19 8 0.000396624 -0.000066169 -0.005908268 20 8 0.001074756 -0.000653750 0.005511388 21 1 -0.002487789 0.003709551 -0.001480672 22 8 -0.002953905 0.002928571 -0.004015127 23 8 0.001697585 -0.003249793 0.001133803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908268 RMS 0.001615863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012388703 RMS 0.001643616 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-2.23D-03 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1806D-01 Trust test= 6.64D-01 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00301 0.00313 0.00328 0.00375 Eigenvalues --- 0.00712 0.00875 0.01127 0.03522 0.03777 Eigenvalues --- 0.03995 0.04814 0.04890 0.05446 0.05474 Eigenvalues --- 0.05549 0.05552 0.05749 0.05765 0.05952 Eigenvalues --- 0.06806 0.07832 0.08333 0.12189 0.15439 Eigenvalues --- 0.15922 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16213 Eigenvalues --- 0.16892 0.17027 0.19347 0.21730 0.22174 Eigenvalues --- 0.25102 0.27592 0.28980 0.29085 0.29339 Eigenvalues --- 0.31231 0.33999 0.34051 0.34109 0.34187 Eigenvalues --- 0.34220 0.34261 0.34284 0.34298 0.34345 Eigenvalues --- 0.34369 0.34420 0.34481 0.35100 0.36770 Eigenvalues --- 0.41101 0.51186 0.57457 RFO step: Lambda=-3.30554731D-03 EMin= 2.30721739D-03 Quartic linear search produced a step of -0.24063. Iteration 1 RMS(Cart)= 0.07504914 RMS(Int)= 0.02078531 Iteration 2 RMS(Cart)= 0.03282985 RMS(Int)= 0.00363444 Iteration 3 RMS(Cart)= 0.00394109 RMS(Int)= 0.00003728 Iteration 4 RMS(Cart)= 0.00005094 RMS(Int)= 0.00001709 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00000 0.00253 -0.01186 -0.00932 2.04729 R2 2.05808 -0.00026 0.00250 -0.01233 -0.00983 2.04825 R3 2.05705 -0.00006 0.00265 -0.01256 -0.00991 2.04714 R4 2.87300 0.00154 0.00580 -0.02303 -0.01723 2.85577 R5 2.90859 0.00352 0.00721 -0.02366 -0.01645 2.89214 R6 2.87734 0.00174 0.00570 -0.02201 -0.01631 2.86104 R7 2.70212 0.00275 0.00632 -0.02409 -0.01777 2.68435 R8 2.05838 0.00000 0.00185 -0.00865 -0.00680 2.05159 R9 2.86497 0.00199 0.00612 -0.02339 -0.01727 2.84770 R10 2.76005 -0.00228 0.00607 -0.03350 -0.02743 2.73262 R11 2.05975 -0.00037 0.00264 -0.01321 -0.01057 2.04918 R12 2.06229 -0.00021 0.00257 -0.01249 -0.00993 2.05236 R13 2.87720 0.00080 0.00531 -0.02270 -0.01739 2.85981 R14 2.05802 0.00004 0.00271 -0.01262 -0.00991 2.04811 R15 2.06128 0.00000 0.00286 -0.01338 -0.01052 2.05076 R16 2.05822 -0.00005 0.00298 -0.01405 -0.01108 2.04714 R17 2.05816 -0.00035 0.00251 -0.01254 -0.01004 2.04813 R18 2.05657 -0.00016 0.00250 -0.01209 -0.00959 2.04698 R19 2.05764 -0.00004 0.00267 -0.01260 -0.00993 2.04771 R20 2.70193 -0.00210 0.01107 -0.05624 -0.04517 2.65677 R21 1.83134 0.00083 0.00503 -0.02234 -0.01730 1.81404 R22 2.46520 -0.00383 0.00838 -0.04424 -0.03586 2.42934 A1 1.90399 -0.00038 -0.00070 0.00247 0.00178 1.90577 A2 1.89840 -0.00024 -0.00129 0.00405 0.00276 1.90116 A3 1.93762 0.00027 0.00108 -0.00359 -0.00251 1.93511 A4 1.89234 -0.00040 -0.00111 0.00294 0.00183 1.89416 A5 1.92384 0.00073 0.00137 -0.00244 -0.00108 1.92276 A6 1.90692 -0.00001 0.00054 -0.00318 -0.00264 1.90428 A7 1.96329 0.00003 0.00175 -0.00929 -0.00761 1.95568 A8 1.95075 -0.00001 0.00011 -0.00626 -0.00621 1.94454 A9 1.78913 -0.00083 -0.00210 0.00381 0.00176 1.79088 A10 1.92417 -0.00046 0.00121 -0.00676 -0.00566 1.91851 A11 1.91166 0.00141 -0.00004 0.01432 0.01429 1.92594 A12 1.92038 -0.00010 -0.00126 0.00598 0.00474 1.92511 A13 1.90285 0.00018 -0.00067 0.00197 0.00126 1.90411 A14 2.01399 0.00110 0.00371 -0.00893 -0.00525 2.00874 A15 1.91323 -0.00059 -0.00030 0.00394 0.00365 1.91688 A16 1.93835 -0.00114 -0.00086 -0.00575 -0.00661 1.93173 A17 1.85414 -0.00048 -0.00208 -0.00002 -0.00208 1.85206 A18 1.83367 0.00082 -0.00029 0.00986 0.00959 1.84326 A19 1.88902 0.00025 0.00029 0.00210 0.00239 1.89142 A20 1.89969 -0.00024 0.00059 -0.00406 -0.00347 1.89623 A21 1.96655 0.00051 0.00174 -0.00591 -0.00418 1.96236 A22 1.86507 0.00003 -0.00081 0.00260 0.00180 1.86686 A23 1.91681 -0.00041 -0.00093 0.00269 0.00176 1.91857 A24 1.92359 -0.00015 -0.00099 0.00296 0.00196 1.92556 A25 1.94035 0.00013 0.00099 -0.00412 -0.00313 1.93722 A26 1.93624 0.00000 0.00103 -0.00489 -0.00386 1.93237 A27 1.92835 0.00056 0.00008 0.00249 0.00258 1.93093 A28 1.88646 -0.00013 -0.00050 0.00135 0.00084 1.88731 A29 1.88602 -0.00034 -0.00082 0.00238 0.00156 1.88758 A30 1.88450 -0.00026 -0.00090 0.00314 0.00225 1.88675 A31 1.94325 0.00036 0.00131 -0.00427 -0.00296 1.94029 A32 1.93609 0.00046 0.00109 -0.00243 -0.00134 1.93475 A33 1.89578 0.00012 0.00036 -0.00163 -0.00127 1.89450 A34 1.90364 -0.00031 -0.00070 0.00274 0.00204 1.90568 A35 1.89195 -0.00036 -0.00084 0.00133 0.00049 1.89245 A36 1.89190 -0.00031 -0.00134 0.00456 0.00322 1.89512 A37 1.90874 0.01239 0.00369 0.02139 0.02508 1.93383 A38 1.72807 0.00560 0.00095 0.02264 0.02359 1.75166 A39 1.96918 0.00006 0.00271 -0.01249 -0.00978 1.95940 D1 0.93916 0.00068 -0.00119 0.01033 0.00913 0.94829 D2 3.11479 0.00008 0.00188 -0.01071 -0.00882 3.10597 D3 -1.11240 -0.00051 -0.00072 -0.00443 -0.00515 -1.11756 D4 -1.17263 0.00049 -0.00195 0.01123 0.00927 -1.16336 D5 1.00301 -0.00011 0.00111 -0.00981 -0.00869 0.99432 D6 3.05900 -0.00070 -0.00148 -0.00354 -0.00502 3.05398 D7 3.03282 0.00054 -0.00176 0.01106 0.00930 3.04212 D8 -1.07472 -0.00006 0.00131 -0.00998 -0.00866 -1.08338 D9 0.98127 -0.00065 -0.00129 -0.00370 -0.00499 0.97628 D10 -3.08751 -0.00050 0.00160 -0.08368 -0.08206 3.11361 D11 1.00071 0.00005 0.00046 -0.07072 -0.07025 0.93046 D12 -1.06460 -0.00130 -0.00142 -0.08041 -0.08180 -1.14640 D13 1.00549 -0.00015 -0.00082 -0.06327 -0.06410 0.94139 D14 -1.18947 0.00039 -0.00196 -0.05031 -0.05229 -1.24176 D15 3.02841 -0.00096 -0.00384 -0.06000 -0.06385 2.96456 D16 -1.11002 -0.00065 0.00000 -0.07563 -0.07564 -1.18567 D17 2.97820 -0.00010 -0.00114 -0.06268 -0.06383 2.91437 D18 0.91289 -0.00145 -0.00302 -0.07236 -0.07539 0.83751 D19 -1.02206 -0.00006 -0.00265 0.02276 0.02010 -1.00196 D20 3.13763 -0.00024 -0.00342 0.02390 0.02047 -3.12509 D21 1.05997 -0.00021 -0.00266 0.02078 0.01812 1.07809 D22 1.17521 -0.00038 0.00066 0.00080 0.00147 1.17669 D23 -0.94828 -0.00055 -0.00011 0.00194 0.00184 -0.94644 D24 -3.02594 -0.00052 0.00066 -0.00118 -0.00051 -3.02645 D25 -2.99766 0.00102 0.00057 0.01815 0.01872 -2.97894 D26 1.16203 0.00084 -0.00021 0.01929 0.01908 1.18111 D27 -0.91563 0.00087 0.00056 0.01617 0.01673 -0.89890 D28 3.13884 -0.00070 -0.00014 -0.04739 -0.04751 3.09133 D29 1.05090 -0.00093 -0.00103 -0.04524 -0.04625 1.00465 D30 -1.06691 -0.00120 -0.00169 -0.04986 -0.05159 -1.11850 D31 0.85435 -0.00011 -0.00034 -0.00674 -0.00706 0.84729 D32 -1.16659 -0.00015 0.00015 -0.00879 -0.00862 -1.17522 D33 2.97742 -0.00013 -0.00019 -0.00570 -0.00587 2.97154 D34 -1.32228 -0.00027 -0.00167 0.00256 0.00087 -1.32141 D35 2.93996 -0.00031 -0.00119 0.00050 -0.00070 2.93926 D36 0.80078 -0.00028 -0.00152 0.00360 0.00205 0.80284 D37 2.96342 0.00039 0.00132 -0.00009 0.00124 2.96466 D38 0.94248 0.00035 0.00180 -0.00214 -0.00033 0.94215 D39 -1.19670 0.00037 0.00147 0.00096 0.00242 -1.19428 D40 -1.48629 0.00057 0.00439 -0.01602 -0.01160 -1.49788 D41 0.56730 0.00021 0.00231 -0.01168 -0.00938 0.55792 D42 2.62278 -0.00093 0.00026 -0.01359 -0.01336 2.60942 D43 1.04763 -0.00020 0.00084 -0.00803 -0.00719 1.04044 D44 -1.05217 -0.00013 0.00011 -0.00370 -0.00359 -1.05577 D45 -3.14157 -0.00017 0.00051 -0.00609 -0.00558 3.13604 D46 -3.12832 0.00018 0.00171 -0.00742 -0.00570 -3.13403 D47 1.05506 0.00025 0.00098 -0.00309 -0.00211 1.05295 D48 -1.03433 0.00021 0.00139 -0.00548 -0.00409 -1.03843 D49 -1.07807 -0.00013 -0.00041 -0.00085 -0.00126 -1.07933 D50 3.10531 -0.00006 -0.00114 0.00348 0.00234 3.10765 D51 1.01592 -0.00010 -0.00074 0.00109 0.00035 1.01627 D52 -1.55740 -0.00630 -0.04113 -0.37182 -0.41295 -1.97035 Item Value Threshold Converged? Maximum Force 0.012389 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.621759 0.001800 NO RMS Displacement 0.098897 0.001200 NO Predicted change in Energy=-2.283245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.544914 -0.496172 2.253408 2 6 0 -0.817959 -1.233631 1.508214 3 1 0 -0.133380 -2.071777 1.568790 4 1 0 -1.818957 -1.590929 1.717695 5 6 0 -0.786698 -0.634614 0.121149 6 6 0 0.561653 0.017857 -0.192723 7 1 0 0.541094 0.405854 -1.206467 8 6 0 1.763515 -0.867384 0.014014 9 1 0 1.574947 -1.818523 -0.471433 10 1 0 1.867778 -1.068877 1.076118 11 6 0 3.034224 -0.252782 -0.531676 12 1 0 3.243498 0.696403 -0.052193 13 1 0 2.949304 -0.080224 -1.599712 14 1 0 3.879010 -0.909597 -0.362948 15 6 0 -1.118104 -1.667782 -0.934746 16 1 0 -0.436857 -2.509345 -0.886350 17 1 0 -1.076932 -1.232967 -1.926004 18 1 0 -2.123809 -2.030580 -0.758319 19 8 0 -1.808767 0.349798 0.185372 20 8 0 -1.884626 1.070061 -1.019629 21 1 0 -1.594858 1.935495 -0.722040 22 8 0 0.766582 1.160022 0.670120 23 8 0 0.233693 2.229892 0.196787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083381 0.000000 3 H 1.766520 1.083885 0.000000 4 H 1.763142 1.083301 1.759136 0.000000 5 C 2.150384 1.511208 2.141945 2.128158 0.000000 6 C 2.733545 2.522447 2.820030 3.450390 1.530453 7 H 3.736816 3.450280 3.780955 4.255315 2.146665 8 C 3.237518 3.005126 2.732417 4.032388 2.563054 9 H 3.696915 3.160238 2.673019 4.045080 2.707428 10 H 2.745011 2.725259 2.291978 3.778383 2.854259 11 C 4.541603 4.467945 4.213598 5.513953 3.895051 12 H 4.592395 4.759762 4.657650 5.830338 4.247839 13 H 5.218151 5.018150 4.848570 6.001978 4.150473 14 H 5.156291 5.066337 4.602341 6.104107 4.698808 15 C 3.444640 2.499326 2.720403 2.744549 1.513995 16 H 3.731303 2.739821 2.512226 3.087837 2.156863 17 H 4.277078 3.443969 3.715842 3.735677 2.152463 18 H 3.730659 2.734510 3.062507 2.533155 2.123688 19 O 2.567054 2.288856 3.253428 2.472759 1.420499 20 O 3.867904 3.582564 4.431470 3.818130 2.326529 21 H 3.983551 3.952337 4.841699 4.293972 2.823039 22 O 2.640038 2.990444 3.473048 3.917928 2.436138 23 O 3.502476 3.849910 4.530065 4.596217 3.041762 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 C 1.506938 2.145931 0.000000 9 H 2.115830 2.560660 1.084381 0.000000 10 H 2.120592 3.024090 1.086065 1.744315 0.000000 11 C 2.510327 2.665491 1.513345 2.141182 2.147466 12 H 2.769921 2.952922 2.154103 3.047076 2.506373 13 H 2.773106 2.488049 2.151704 2.486675 3.050771 14 H 3.448768 3.685596 2.149233 2.479238 2.478172 15 C 2.492701 2.669595 3.137596 2.736770 3.649350 16 H 2.804441 3.091480 2.889347 2.167198 3.352249 17 H 2.693285 2.412774 3.459112 3.080765 4.208442 18 H 3.424573 3.638510 4.130473 3.715921 4.496977 19 O 2.423228 2.731704 3.777843 4.072166 4.040180 20 O 2.788403 2.521944 4.258056 4.540164 4.800808 21 H 2.933949 2.671472 4.435829 4.919667 4.924376 22 O 1.446041 2.034992 2.352600 3.290643 2.519020 23 O 2.269885 2.321795 3.459318 4.316845 3.784883 11 12 13 14 15 11 C 0.000000 12 H 1.083814 0.000000 13 H 1.085214 1.756278 0.000000 14 H 1.083299 1.754902 1.755505 0.000000 15 C 4.405283 5.039031 4.416597 5.086546 0.000000 16 H 4.155270 4.951530 4.227955 4.632478 1.083821 17 H 4.450451 5.089179 4.200697 5.206637 1.083213 18 H 5.460516 6.061603 5.499846 6.119375 1.083601 19 O 4.932730 5.069709 5.100068 5.851285 2.408798 20 O 5.116943 5.231941 5.002653 6.129419 2.844388 21 H 5.123788 5.039220 5.048054 6.179541 3.640899 22 O 2.929595 2.621410 3.384468 3.877855 3.758206 23 O 3.812782 3.387108 3.992316 4.843349 4.277801 16 17 18 19 20 16 H 0.000000 17 H 1.766272 0.000000 18 H 1.758242 1.759439 0.000000 19 O 3.347450 2.738364 2.579923 0.000000 20 O 3.863411 2.603426 3.120811 1.405902 0.000000 21 H 4.596147 3.428838 4.001357 1.839453 0.959949 22 O 4.163546 3.983064 4.535939 2.742967 3.145195 23 O 4.907463 4.267947 4.962022 2.776064 2.704100 21 22 23 21 H 0.000000 22 O 2.848836 0.000000 23 O 2.067490 1.285549 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.531577 -0.603110 2.246871 2 6 0 -0.783910 -1.317606 1.472573 3 1 0 -0.074059 -2.136302 1.498144 4 1 0 -1.773092 -1.713425 1.668502 5 6 0 -0.774200 -0.661975 0.111029 6 6 0 0.552961 0.043453 -0.177589 7 1 0 0.518184 0.471571 -1.174658 8 6 0 1.781638 -0.812483 -0.008506 9 1 0 1.620858 -1.748381 -0.532079 10 1 0 1.894536 -1.053758 1.044383 11 6 0 3.031782 -0.137806 -0.530200 12 1 0 3.213303 0.797013 -0.012691 13 1 0 2.939082 0.075401 -1.590218 14 1 0 3.896522 -0.774931 -0.389368 15 6 0 -1.076641 -1.660931 -0.985692 16 1 0 -0.370046 -2.482647 -0.972425 17 1 0 -1.051082 -1.185094 -1.958460 18 1 0 -2.070439 -2.061042 -0.823007 19 8 0 -1.825523 0.287452 0.216509 20 8 0 -1.926123 1.053504 -0.958056 21 1 0 -1.662042 1.914530 -0.625796 22 8 0 0.725209 1.155273 0.730829 23 8 0 0.158946 2.226804 0.302107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624091 1.1408989 0.8863157 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 627.0608921349 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 627.0445955613 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.018070 -0.002023 -0.016397 Ang= -2.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181760658 A.U. after 17 cycles NFock= 17 Conv=0.73D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 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 0.000655511 0.001927737 0.003008835 2 6 -0.000774478 -0.001125856 0.001770063 3 1 0.001211811 -0.002622513 0.000966847 4 1 -0.003104054 -0.001317234 0.001632936 5 6 0.000806551 0.001102718 0.000299808 6 6 0.001100391 -0.000620620 -0.002762589 7 1 -0.000780520 0.001703087 -0.002079938 8 6 0.001072387 -0.001299953 0.000319259 9 1 -0.000145421 -0.003410398 -0.001183395 10 1 0.001106049 -0.001049960 0.003144348 11 6 0.001014112 -0.000264603 -0.000111201 12 1 0.001272722 0.003225516 0.001276681 13 1 0.000316283 0.000798740 -0.003704530 14 1 0.003484141 -0.001903941 0.000374112 15 6 -0.001145354 -0.000761322 -0.001526375 16 1 0.001659060 -0.002806468 -0.000684110 17 1 -0.000190440 0.000791256 -0.003749995 18 1 -0.003271022 -0.001679009 -0.000040798 19 8 -0.003517838 -0.002238962 0.010606483 20 8 -0.009039183 -0.001601377 -0.012511765 21 1 0.005409254 0.002467778 -0.001145003 22 8 0.004003577 -0.006781979 0.004809264 23 8 -0.001143541 0.017467364 0.001291061 ------------------------------------------------------------------- Cartesian Forces: Max 0.017467364 RMS 0.003764895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023359199 RMS 0.004362353 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.49D-03 DEPred=-2.28D-03 R=-1.53D+00 Trust test=-1.53D+00 RLast= 4.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77764. Iteration 1 RMS(Cart)= 0.05963181 RMS(Int)= 0.01272241 Iteration 2 RMS(Cart)= 0.02218787 RMS(Int)= 0.00147422 Iteration 3 RMS(Cart)= 0.00141525 RMS(Int)= 0.00000366 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000313 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04729 0.00355 0.00725 0.00000 0.00725 2.05454 R2 2.04825 0.00285 0.00764 0.00000 0.00764 2.05589 R3 2.04714 0.00362 0.00771 0.00000 0.00771 2.05485 R4 2.85577 0.00806 0.01340 0.00000 0.01340 2.86917 R5 2.89214 0.01303 0.01279 0.00000 0.01279 2.90493 R6 2.86104 0.00787 0.01268 0.00000 0.01268 2.87372 R7 2.68435 0.00405 0.01382 0.00000 0.01382 2.69817 R8 2.05159 0.00257 0.00529 0.00000 0.00529 2.05687 R9 2.84770 0.00879 0.01343 0.00000 0.01343 2.86113 R10 2.73262 0.01249 0.02133 0.00000 0.02133 2.75395 R11 2.04918 0.00355 0.00822 0.00000 0.00822 2.05740 R12 2.05236 0.00338 0.00772 0.00000 0.00772 2.06009 R13 2.85981 0.00664 0.01352 0.00000 0.01352 2.87333 R14 2.04811 0.00364 0.00770 0.00000 0.00770 2.05581 R15 2.05076 0.00375 0.00818 0.00000 0.00818 2.05894 R16 2.04714 0.00393 0.00861 0.00000 0.00861 2.05575 R17 2.04813 0.00319 0.00780 0.00000 0.00780 2.05593 R18 2.04698 0.00374 0.00746 0.00000 0.00746 2.05443 R19 2.04771 0.00359 0.00772 0.00000 0.00772 2.05543 R20 2.65677 0.01234 0.03512 0.00000 0.03512 2.69189 R21 1.81404 0.00350 0.01345 0.00000 0.01345 1.82749 R22 2.42934 0.01453 0.02789 0.00000 0.02789 2.45722 A1 1.90577 -0.00075 -0.00139 0.00000 -0.00139 1.90439 A2 1.90116 -0.00097 -0.00215 0.00000 -0.00215 1.89901 A3 1.93511 0.00070 0.00195 0.00000 0.00195 1.93706 A4 1.89416 -0.00105 -0.00142 0.00000 -0.00142 1.89274 A5 1.92276 0.00109 0.00084 0.00000 0.00084 1.92360 A6 1.90428 0.00092 0.00205 0.00000 0.00205 1.90633 A7 1.95568 -0.00220 0.00592 0.00000 0.00593 1.96161 A8 1.94454 0.00061 0.00483 0.00000 0.00484 1.94939 A9 1.79088 0.00138 -0.00136 0.00000 -0.00137 1.78951 A10 1.91851 0.00193 0.00440 0.00000 0.00442 1.92293 A11 1.92594 0.00198 -0.01111 0.00000 -0.01112 1.91483 A12 1.92511 -0.00385 -0.00368 0.00000 -0.00368 1.92143 A13 1.90411 -0.00028 -0.00098 0.00000 -0.00098 1.90314 A14 2.00874 -0.00043 0.00408 0.00000 0.00409 2.01283 A15 1.91688 0.00414 -0.00284 0.00000 -0.00284 1.91404 A16 1.93173 0.00019 0.00514 0.00000 0.00514 1.93688 A17 1.85206 0.00152 0.00162 0.00000 0.00162 1.85368 A18 1.84326 -0.00499 -0.00746 0.00000 -0.00746 1.83580 A19 1.89142 -0.00009 -0.00186 0.00000 -0.00186 1.88955 A20 1.89623 0.00013 0.00270 0.00000 0.00270 1.89892 A21 1.96236 0.00134 0.00325 0.00000 0.00325 1.96562 A22 1.86686 -0.00001 -0.00140 0.00000 -0.00140 1.86547 A23 1.91857 -0.00061 -0.00137 0.00000 -0.00137 1.91720 A24 1.92556 -0.00081 -0.00153 0.00000 -0.00152 1.92403 A25 1.93722 0.00064 0.00243 0.00000 0.00244 1.93966 A26 1.93237 0.00063 0.00301 0.00000 0.00301 1.93538 A27 1.93093 0.00066 -0.00201 0.00000 -0.00201 1.92892 A28 1.88731 -0.00064 -0.00066 0.00000 -0.00065 1.88665 A29 1.88758 -0.00072 -0.00121 0.00000 -0.00121 1.88637 A30 1.88675 -0.00066 -0.00175 0.00000 -0.00175 1.88500 A31 1.94029 0.00101 0.00230 0.00000 0.00230 1.94259 A32 1.93475 0.00079 0.00104 0.00000 0.00104 1.93579 A33 1.89450 0.00076 0.00099 0.00000 0.00099 1.89550 A34 1.90568 -0.00095 -0.00158 0.00000 -0.00158 1.90410 A35 1.89245 -0.00082 -0.00038 0.00000 -0.00038 1.89207 A36 1.89512 -0.00085 -0.00250 0.00000 -0.00250 1.89262 A37 1.93383 -0.00746 -0.01951 0.00000 -0.01951 1.91432 A38 1.75166 0.00244 -0.01835 0.00000 -0.01835 1.73331 A39 1.95940 0.02336 0.00761 0.00000 0.00761 1.96701 D1 0.94829 0.00028 -0.00710 0.00000 -0.00710 0.94119 D2 3.10597 0.00163 0.00686 0.00000 0.00686 3.11283 D3 -1.11756 -0.00181 0.00401 0.00000 0.00401 -1.11355 D4 -1.16336 0.00004 -0.00721 0.00000 -0.00720 -1.17056 D5 0.99432 0.00139 0.00676 0.00000 0.00675 1.00108 D6 3.05398 -0.00206 0.00390 0.00000 0.00390 3.05789 D7 3.04212 0.00010 -0.00723 0.00000 -0.00723 3.03489 D8 -1.08338 0.00145 0.00673 0.00000 0.00673 -1.07665 D9 0.97628 -0.00199 0.00388 0.00000 0.00388 0.98016 D10 3.11361 0.00058 0.06381 0.00000 0.06381 -3.10576 D11 0.93046 0.00088 0.05463 0.00000 0.05462 0.98508 D12 -1.14640 0.00457 0.06361 0.00000 0.06361 -1.08279 D13 0.94139 -0.00006 0.04985 0.00000 0.04985 0.99124 D14 -1.24176 0.00024 0.04066 0.00000 0.04066 -1.20110 D15 2.96456 0.00393 0.04965 0.00000 0.04965 3.01421 D16 -1.18567 0.00219 0.05882 0.00000 0.05882 -1.12684 D17 2.91437 0.00249 0.04964 0.00000 0.04964 2.96401 D18 0.83751 0.00618 0.05863 0.00000 0.05863 0.89613 D19 -1.00196 0.00017 -0.01563 0.00000 -0.01563 -1.01759 D20 -3.12509 0.00015 -0.01592 0.00000 -0.01592 -3.14101 D21 1.07809 0.00025 -0.01409 0.00000 -0.01409 1.06400 D22 1.17669 -0.00082 -0.00115 0.00000 -0.00115 1.17554 D23 -0.94644 -0.00084 -0.00143 0.00000 -0.00143 -0.94787 D24 -3.02645 -0.00074 0.00040 0.00000 0.00040 -3.02605 D25 -2.97894 0.00041 -0.01456 0.00000 -0.01455 -2.99350 D26 1.18111 0.00039 -0.01484 0.00000 -0.01484 1.16627 D27 -0.89890 0.00048 -0.01301 0.00000 -0.01301 -0.91191 D28 3.09133 0.00684 0.03695 0.00000 0.03694 3.12828 D29 1.00465 0.00771 0.03596 0.00000 0.03596 1.04061 D30 -1.11850 0.00653 0.04012 0.00000 0.04013 -1.07838 D31 0.84729 -0.00075 0.00549 0.00000 0.00549 0.85278 D32 -1.17522 -0.00076 0.00671 0.00000 0.00670 -1.16851 D33 2.97154 -0.00072 0.00457 0.00000 0.00457 2.97611 D34 -1.32141 -0.00020 -0.00068 0.00000 -0.00067 -1.32208 D35 2.93926 -0.00021 0.00054 0.00000 0.00054 2.93981 D36 0.80284 -0.00017 -0.00160 0.00000 -0.00159 0.80124 D37 2.96466 0.00063 -0.00096 0.00000 -0.00096 2.96370 D38 0.94215 0.00062 0.00026 0.00000 0.00025 0.94240 D39 -1.19428 0.00066 -0.00188 0.00000 -0.00188 -1.19616 D40 -1.49788 -0.00287 0.00902 0.00000 0.00901 -1.48887 D41 0.55792 -0.00020 0.00729 0.00000 0.00730 0.56521 D42 2.60942 -0.00163 0.01039 0.00000 0.01039 2.61981 D43 1.04044 0.00006 0.00559 0.00000 0.00559 1.04603 D44 -1.05577 0.00003 0.00280 0.00000 0.00280 -1.05297 D45 3.13604 0.00002 0.00434 0.00000 0.00434 3.14038 D46 -3.13403 0.00042 0.00444 0.00000 0.00444 -3.12959 D47 1.05295 0.00039 0.00164 0.00000 0.00164 1.05459 D48 -1.03843 0.00038 0.00318 0.00000 0.00318 -1.03524 D49 -1.07933 -0.00045 0.00098 0.00000 0.00098 -1.07835 D50 3.10765 -0.00048 -0.00182 0.00000 -0.00182 3.10583 D51 1.01627 -0.00049 -0.00027 0.00000 -0.00027 1.01599 D52 -1.97035 0.00848 0.32113 0.00000 0.32113 -1.64922 Item Value Threshold Converged? Maximum Force 0.023359 0.000450 NO RMS Force 0.004362 0.000300 NO Maximum Displacement 0.495103 0.001800 NO RMS Displacement 0.076557 0.001200 NO Predicted change in Energy=-3.009163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582364 -0.475494 2.280864 2 6 0 -0.847020 -1.222172 1.536235 3 1 0 -0.160099 -2.062194 1.614297 4 1 0 -1.853104 -1.580251 1.741094 5 6 0 -0.800656 -0.634847 0.136903 6 6 0 0.550007 0.029685 -0.174803 7 1 0 0.511004 0.462285 -1.172831 8 6 0 1.762621 -0.863270 -0.018178 9 1 0 1.568022 -1.797857 -0.541639 10 1 0 1.883049 -1.110383 1.036744 11 6 0 3.032839 -0.224509 -0.557120 12 1 0 3.253922 0.706385 -0.039372 13 1 0 2.936925 -0.005985 -1.620206 14 1 0 3.880952 -0.893149 -0.426503 15 6 0 -1.129202 -1.676609 -0.921083 16 1 0 -0.442059 -2.518746 -0.873350 17 1 0 -1.091812 -1.243071 -1.917357 18 1 0 -2.137068 -2.045223 -0.743901 19 8 0 -1.826263 0.357436 0.183264 20 8 0 -1.902864 1.027251 -1.071584 21 1 0 -1.332862 1.784565 -0.879768 22 8 0 0.773125 1.140609 0.741644 23 8 0 0.222342 2.245743 0.334077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087218 0.000000 3 H 1.772071 1.087930 0.000000 4 H 1.768225 1.087379 1.764827 0.000000 5 C 2.160929 1.518298 2.151820 2.138894 0.000000 6 C 2.750958 2.538991 2.842725 3.469510 1.537222 7 H 3.742044 3.467082 3.819876 4.272227 2.153962 8 C 3.306800 3.058633 2.792713 4.084430 2.578103 9 H 3.786731 3.237499 2.775669 4.118535 2.724637 10 H 2.833581 2.777636 2.326793 3.830891 2.870213 11 C 4.602917 4.520041 4.276329 5.567070 3.917362 12 H 4.636532 4.797874 4.696295 5.872008 4.274292 13 H 5.274864 5.075477 4.927633 6.059789 4.177608 14 H 5.236933 5.129748 4.675642 6.168467 4.722457 15 C 3.463260 2.514866 2.741530 2.760526 1.520705 16 H 3.760802 2.766080 2.544863 3.115628 2.167552 17 H 4.298112 3.462319 3.743211 3.752002 2.162104 18 H 3.745712 2.746026 3.077303 2.544020 2.133302 19 O 2.577010 2.298827 3.267807 2.486400 1.427810 20 O 3.903956 3.602142 4.449254 3.835714 2.331925 21 H 3.957362 3.887619 4.732155 4.296692 2.677763 22 O 2.611195 2.973041 3.448243 3.911401 2.448416 23 O 3.441317 3.822976 4.510382 4.574429 3.063201 6 7 8 9 10 6 C 0.000000 7 H 1.088450 0.000000 8 C 1.514046 2.157977 0.000000 9 H 2.123873 2.573700 1.088730 0.000000 10 H 2.131807 3.039410 1.090151 1.750188 0.000000 11 C 2.524923 2.685226 1.520502 2.149733 2.155734 12 H 2.790595 2.977904 2.165235 3.060352 2.517531 13 H 2.790671 2.510879 2.163428 2.499602 3.064267 14 H 3.465570 3.708201 2.157533 2.486241 2.485940 15 C 2.507611 2.707124 3.136781 2.726480 3.636943 16 H 2.822528 3.143973 2.886613 2.161050 3.322359 17 H 2.711452 2.455927 3.449481 3.045506 4.194534 18 H 3.442308 3.672038 4.138993 3.718844 4.495105 19 O 2.425343 2.704219 3.796155 4.085577 4.079450 20 O 2.795699 2.481169 4.256703 4.506565 4.831942 21 H 2.668665 2.287826 4.163578 4.622035 4.732422 22 O 1.457329 2.047936 2.360500 3.303522 2.527049 23 O 2.297224 2.352619 3.487479 4.350682 3.809891 11 12 13 14 15 11 C 0.000000 12 H 1.087890 0.000000 13 H 1.089544 1.762666 0.000000 14 H 1.087858 1.761121 1.761582 0.000000 15 C 4.423081 5.066344 4.451196 5.095101 0.000000 16 H 4.175936 4.975667 4.276599 4.640114 1.087952 17 H 4.460993 5.119825 4.224855 5.203217 1.087159 18 H 5.484326 6.093479 5.538214 6.135518 1.087688 19 O 4.949515 5.097020 5.106128 5.874358 2.417191 20 O 5.117885 5.268858 4.979169 6.128344 2.816392 21 H 4.816619 4.786159 4.688859 5.878729 3.467407 22 O 2.942217 2.636833 3.402211 3.893497 3.784207 23 O 3.846462 3.420463 4.032179 4.880221 4.334391 16 17 18 19 20 16 H 0.000000 17 H 1.771857 0.000000 18 H 1.764664 1.764371 0.000000 19 O 3.362272 2.741103 2.594032 0.000000 20 O 3.840227 2.554897 3.098761 1.424487 0.000000 21 H 4.394549 3.209560 3.915672 1.846668 0.967069 22 O 4.180401 4.028672 4.563507 2.771636 3.234434 23 O 4.959805 4.355201 5.014104 2.790202 2.824378 21 22 23 21 H 0.000000 22 O 2.734746 0.000000 23 O 2.026022 1.300306 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.579929 -0.482174 2.279978 2 6 0 -0.843454 -1.226939 1.533036 3 1 0 -0.154787 -2.065815 1.607987 4 1 0 -1.848702 -1.587735 1.737235 5 6 0 -0.799010 -0.634931 0.135617 6 6 0 0.550137 0.033366 -0.174597 7 1 0 0.509737 0.469160 -1.171179 8 6 0 1.764645 -0.857631 -0.021528 9 1 0 1.571674 -1.790888 -0.547955 10 1 0 1.886123 -1.107960 1.032516 11 6 0 3.033282 -0.214522 -0.559020 12 1 0 3.252742 0.715115 -0.038332 13 1 0 2.936372 0.007296 -1.621334 14 1 0 3.882820 -0.881861 -0.431035 15 6 0 -1.125988 -1.673880 -0.925615 16 1 0 -0.437111 -2.514770 -0.881000 17 1 0 -1.089996 -1.236999 -1.920479 18 1 0 -2.133011 -2.045123 -0.749129 19 8 0 -1.826607 0.355106 0.185762 20 8 0 -1.905221 1.028880 -1.066840 21 1 0 -1.336659 1.786718 -0.872831 22 8 0 0.771474 1.141726 0.745378 23 8 0 0.218235 2.247070 0.341725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6374738 1.1198073 0.8850015 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.6089578098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 623.5926301845 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004662 -0.000461 -0.003561 Ang= -0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.013417 0.001542 0.012847 Ang= 2.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185683140 A.U. after 15 cycles NFock= 15 Conv=0.66D-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 0.000043056 0.000293346 0.000843401 2 6 0.000367805 -0.001054221 0.000658030 3 1 -0.000071768 -0.000565429 0.000575563 4 1 -0.000608275 -0.000291647 0.000463715 5 6 -0.002010899 0.000531171 0.001631697 6 6 0.001834504 0.000173528 0.002241397 7 1 0.000521087 0.000245534 -0.000506215 8 6 0.000707143 -0.000890215 -0.000869572 9 1 0.000335938 -0.000606035 -0.000050989 10 1 0.000291510 -0.000230746 0.000530662 11 6 0.000593645 -0.000478977 0.000058636 12 1 0.000424091 0.000735964 0.000252180 13 1 0.000136204 0.000222023 -0.000806896 14 1 0.000942764 -0.000156914 -0.000046500 15 6 -0.000221376 -0.000825952 -0.000799981 16 1 -0.000094100 -0.000644481 -0.000210838 17 1 -0.000098520 -0.000112662 -0.000825163 18 1 -0.000683530 -0.000440936 -0.000167956 19 8 -0.000367044 -0.000313157 -0.002657353 20 8 -0.001655193 -0.000718573 0.002032325 21 1 0.000300584 0.002842146 -0.001517684 22 8 -0.001408305 0.001081867 -0.002597869 23 8 0.000720678 0.001204364 0.001769409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842146 RMS 0.001001054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006333467 RMS 0.001266263 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 --- 0.00251 0.00301 0.00313 0.00328 0.00375 Eigenvalues --- 0.00716 0.00989 0.03253 0.03535 0.03800 Eigenvalues --- 0.04210 0.04826 0.05145 0.05453 0.05481 Eigenvalues --- 0.05548 0.05556 0.05754 0.05769 0.06178 Eigenvalues --- 0.06764 0.07803 0.08322 0.12184 0.15238 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16094 Eigenvalues --- 0.16937 0.17328 0.19494 0.21934 0.23152 Eigenvalues --- 0.27430 0.28975 0.29078 0.29330 0.30582 Eigenvalues --- 0.32518 0.34013 0.34050 0.34148 0.34187 Eigenvalues --- 0.34242 0.34266 0.34285 0.34298 0.34344 Eigenvalues --- 0.34376 0.34426 0.34863 0.36213 0.37587 Eigenvalues --- 0.40845 0.51828 0.57609 RFO step: Lambda=-9.17598400D-04 EMin= 2.51336949D-03 Quartic linear search produced a step of 0.03540. Iteration 1 RMS(Cart)= 0.05472833 RMS(Int)= 0.00163897 Iteration 2 RMS(Cart)= 0.00178789 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00079 -0.00007 0.00063 0.00056 2.05510 R2 2.05589 0.00043 -0.00008 -0.00037 -0.00045 2.05544 R3 2.05485 0.00074 -0.00008 0.00043 0.00035 2.05520 R4 2.86917 0.00298 -0.00014 0.00623 0.00609 2.87526 R5 2.90493 0.00505 -0.00013 0.01371 0.01358 2.91851 R6 2.87372 0.00302 -0.00013 0.00650 0.00637 2.88009 R7 2.69817 0.00242 -0.00014 0.00207 0.00193 2.70010 R8 2.05687 0.00054 -0.00005 0.00037 0.00032 2.05719 R9 2.86113 0.00347 -0.00014 0.00752 0.00739 2.86852 R10 2.75395 0.00111 -0.00022 -0.00070 -0.00091 2.75304 R11 2.05740 0.00048 -0.00008 -0.00028 -0.00037 2.05703 R12 2.06009 0.00060 -0.00008 0.00008 0.00000 2.06008 R13 2.87333 0.00209 -0.00014 0.00359 0.00345 2.87678 R14 2.05581 0.00084 -0.00008 0.00065 0.00057 2.05639 R15 2.05894 0.00082 -0.00008 0.00054 0.00046 2.05940 R16 2.05575 0.00082 -0.00009 0.00046 0.00037 2.05612 R17 2.05593 0.00043 -0.00008 -0.00036 -0.00044 2.05549 R18 2.05443 0.00070 -0.00008 0.00041 0.00034 2.05477 R19 2.05543 0.00076 -0.00008 0.00045 0.00038 2.05581 R20 2.69189 0.00062 -0.00036 -0.00528 -0.00564 2.68625 R21 1.82749 0.00210 -0.00014 0.00051 0.00038 1.82787 R22 2.45722 0.00017 -0.00028 -0.00503 -0.00531 2.45191 A1 1.90439 -0.00047 0.00001 -0.00098 -0.00097 1.90342 A2 1.89901 -0.00042 0.00002 -0.00272 -0.00269 1.89632 A3 1.93706 0.00038 -0.00002 0.00177 0.00174 1.93880 A4 1.89274 -0.00054 0.00001 -0.00295 -0.00293 1.88981 A5 1.92360 0.00081 -0.00001 0.00451 0.00450 1.92810 A6 1.90633 0.00020 -0.00002 0.00015 0.00013 1.90646 A7 1.96161 -0.00016 -0.00006 -0.00081 -0.00087 1.96074 A8 1.94939 -0.00018 -0.00005 -0.00427 -0.00433 1.94506 A9 1.78951 0.00000 0.00001 -0.00006 -0.00007 1.78944 A10 1.92293 0.00030 -0.00004 0.00168 0.00163 1.92456 A11 1.91483 0.00063 0.00011 0.00959 0.00971 1.92454 A12 1.92143 -0.00063 0.00004 -0.00614 -0.00612 1.91530 A13 1.90314 -0.00019 0.00001 -0.00096 -0.00094 1.90220 A14 2.01283 0.00126 -0.00004 0.00546 0.00540 2.01823 A15 1.91404 -0.00009 0.00003 0.00454 0.00455 1.91859 A16 1.93688 -0.00083 -0.00005 -0.00912 -0.00917 1.92771 A17 1.85368 0.00005 -0.00002 -0.00165 -0.00167 1.85201 A18 1.83580 -0.00027 0.00008 0.00150 0.00154 1.83734 A19 1.88955 0.00014 0.00002 0.00339 0.00341 1.89297 A20 1.89892 -0.00014 -0.00003 -0.00035 -0.00037 1.89855 A21 1.96562 0.00070 -0.00003 0.00273 0.00270 1.96831 A22 1.86547 0.00002 0.00001 -0.00179 -0.00178 1.86368 A23 1.91720 -0.00044 0.00001 -0.00199 -0.00199 1.91522 A24 1.92403 -0.00031 0.00002 -0.00212 -0.00211 1.92192 A25 1.93966 0.00025 -0.00002 0.00076 0.00074 1.94039 A26 1.93538 0.00013 -0.00003 0.00008 0.00005 1.93543 A27 1.92892 0.00059 0.00002 0.00365 0.00367 1.93259 A28 1.88665 -0.00024 0.00001 -0.00149 -0.00148 1.88517 A29 1.88637 -0.00043 0.00001 -0.00193 -0.00192 1.88445 A30 1.88500 -0.00035 0.00002 -0.00128 -0.00127 1.88373 A31 1.94259 0.00053 -0.00002 0.00248 0.00246 1.94505 A32 1.93579 0.00049 -0.00001 0.00264 0.00263 1.93842 A33 1.89550 0.00025 -0.00001 0.00081 0.00079 1.89629 A34 1.90410 -0.00044 0.00002 -0.00127 -0.00126 1.90284 A35 1.89207 -0.00047 0.00000 -0.00296 -0.00295 1.88911 A36 1.89262 -0.00041 0.00003 -0.00194 -0.00192 1.89070 A37 1.91432 0.00633 0.00020 0.02233 0.02253 1.93685 A38 1.73331 0.00429 0.00019 0.02556 0.02574 1.75906 A39 1.96701 0.00552 -0.00008 0.02010 0.02002 1.98703 D1 0.94119 0.00025 0.00007 -0.00279 -0.00271 0.93847 D2 3.11283 0.00040 -0.00007 -0.00448 -0.00454 3.10829 D3 -1.11355 -0.00042 -0.00004 -0.01368 -0.01372 -1.12727 D4 -1.17056 0.00005 0.00007 -0.00574 -0.00567 -1.17624 D5 1.00108 0.00020 -0.00007 -0.00744 -0.00750 0.99357 D6 3.05789 -0.00062 -0.00004 -0.01664 -0.01668 3.04120 D7 3.03489 0.00010 0.00007 -0.00495 -0.00488 3.03001 D8 -1.07665 0.00025 -0.00007 -0.00665 -0.00671 -1.08336 D9 0.98016 -0.00057 -0.00004 -0.01585 -0.01589 0.96427 D10 -3.10576 -0.00011 -0.00065 0.04817 0.04752 -3.05824 D11 0.98508 0.00020 -0.00055 0.05706 0.05651 1.04160 D12 -1.08279 -0.00022 -0.00064 0.04818 0.04753 -1.03526 D13 0.99124 0.00000 -0.00050 0.05309 0.05259 1.04383 D14 -1.20110 0.00031 -0.00041 0.06198 0.06158 -1.13952 D15 3.01421 -0.00010 -0.00050 0.05310 0.05260 3.06681 D16 -1.12684 0.00018 -0.00060 0.05343 0.05283 -1.07401 D17 2.96401 0.00050 -0.00050 0.06232 0.06182 3.02583 D18 0.89613 0.00008 -0.00059 0.05344 0.05284 0.94897 D19 -1.01759 0.00001 0.00016 0.01129 0.01146 -1.00613 D20 -3.14101 -0.00013 0.00016 0.00937 0.00953 -3.13147 D21 1.06400 -0.00009 0.00014 0.00966 0.00982 1.07382 D22 1.17554 -0.00009 0.00001 0.00835 0.00837 1.18391 D23 -0.94787 -0.00024 0.00001 0.00643 0.00644 -0.94143 D24 -3.02605 -0.00019 0.00000 0.00672 0.00672 -3.01933 D25 -2.99350 0.00048 0.00015 0.01741 0.01755 -2.97595 D26 1.16627 0.00033 0.00015 0.01549 0.01563 1.18190 D27 -0.91191 0.00038 0.00013 0.01579 0.01591 -0.89600 D28 3.12828 0.00082 -0.00037 0.06492 0.06455 -3.09036 D29 1.04061 0.00071 -0.00036 0.06147 0.06109 1.10170 D30 -1.07838 0.00033 -0.00041 0.05713 0.05673 -1.02164 D31 0.85278 -0.00016 -0.00006 -0.01303 -0.01310 0.83968 D32 -1.16851 -0.00019 -0.00007 -0.01256 -0.01263 -1.18114 D33 2.97611 -0.00017 -0.00005 -0.01143 -0.01148 2.96463 D34 -1.32208 -0.00020 0.00001 -0.00839 -0.00839 -1.33047 D35 2.93981 -0.00022 -0.00001 -0.00792 -0.00792 2.93189 D36 0.80124 -0.00021 0.00002 -0.00679 -0.00677 0.79448 D37 2.96370 0.00028 0.00001 -0.00297 -0.00296 2.96073 D38 0.94240 0.00026 0.00000 -0.00249 -0.00250 0.93991 D39 -1.19616 0.00028 0.00002 -0.00137 -0.00135 -1.19751 D40 -1.48887 0.00050 -0.00009 -0.00777 -0.00786 -1.49673 D41 0.56521 0.00025 -0.00007 -0.00748 -0.00755 0.55766 D42 2.61981 -0.00080 -0.00011 -0.01791 -0.01802 2.60179 D43 1.04603 -0.00012 -0.00006 -0.00566 -0.00572 1.04031 D44 -1.05297 -0.00007 -0.00003 -0.00434 -0.00437 -1.05734 D45 3.14038 -0.00010 -0.00004 -0.00517 -0.00521 3.13516 D46 -3.12959 0.00022 -0.00004 -0.00091 -0.00096 -3.13055 D47 1.05459 0.00027 -0.00002 0.00041 0.00039 1.05498 D48 -1.03524 0.00024 -0.00003 -0.00042 -0.00046 -1.03570 D49 -1.07835 -0.00020 -0.00001 -0.00558 -0.00559 -1.08394 D50 3.10583 -0.00016 0.00002 -0.00426 -0.00424 3.10159 D51 1.01599 -0.00019 0.00000 -0.00509 -0.00508 1.01091 D52 -1.64922 -0.00133 -0.00325 -0.10464 -0.10789 -1.75712 Item Value Threshold Converged? Maximum Force 0.006333 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.300711 0.001800 NO RMS Displacement 0.055043 0.001200 NO Predicted change in Energy=-4.845327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.615149 -0.450231 2.292419 2 6 0 -0.870380 -1.200911 1.548090 3 1 0 -0.192538 -2.045599 1.648647 4 1 0 -1.882141 -1.550790 1.739722 5 6 0 -0.797332 -0.624442 0.141896 6 6 0 0.566936 0.037456 -0.151123 7 1 0 0.530608 0.503575 -1.134234 8 6 0 1.776126 -0.873475 -0.040435 9 1 0 1.568299 -1.790352 -0.589118 10 1 0 1.908887 -1.155095 1.004309 11 6 0 3.048563 -0.231482 -0.575446 12 1 0 3.284768 0.682953 -0.034912 13 1 0 2.943555 0.018546 -1.630951 14 1 0 3.893782 -0.909138 -0.474218 15 6 0 -1.108022 -1.681991 -0.910660 16 1 0 -0.430707 -2.529696 -0.834648 17 1 0 -1.044147 -1.266058 -1.913267 18 1 0 -2.122623 -2.041688 -0.753496 19 8 0 -1.832360 0.360478 0.156559 20 8 0 -1.967007 0.976077 -1.117640 21 1 0 -1.491991 1.805474 -0.969087 22 8 0 0.810142 1.115130 0.798544 23 8 0 0.292164 2.251459 0.446473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087514 0.000000 3 H 1.771508 1.087695 0.000000 4 H 1.766910 1.087565 1.762920 0.000000 5 C 2.165245 1.521523 2.157721 2.141956 0.000000 6 C 2.757909 2.546911 2.855712 3.477902 1.544409 7 H 3.736904 3.473169 3.842611 4.278013 2.159712 8 C 3.367424 3.103969 2.846492 4.124395 2.591901 9 H 3.855726 3.295794 2.858897 4.169703 2.736775 10 H 2.920072 2.832335 2.371531 3.881920 2.889458 11 C 4.657820 4.561503 4.329243 5.604678 3.931908 12 H 4.680804 4.829089 4.729802 5.902193 4.289999 13 H 5.317609 5.112679 4.985133 6.091929 4.189351 14 H 5.309928 5.183831 4.743007 6.218885 4.739957 15 C 3.466968 2.516618 2.742330 2.764235 1.524078 16 H 3.759886 2.763408 2.541226 3.113246 2.172106 17 H 4.305508 3.466329 3.744350 3.758674 2.167091 18 H 3.752706 2.751784 3.081482 2.552439 2.136985 19 O 2.588580 2.302108 3.271781 2.482303 1.428833 20 O 3.935781 3.612199 4.464483 3.815334 2.348666 21 H 4.061339 3.970004 4.834446 4.330631 2.760675 22 O 2.591037 2.958044 3.423193 3.904015 2.457900 23 O 3.395565 3.805775 4.488303 4.566968 3.090401 6 7 8 9 10 6 C 0.000000 7 H 1.088620 0.000000 8 C 1.517955 2.154989 0.000000 9 H 2.129659 2.576054 1.088535 0.000000 10 H 2.134955 3.037138 1.090150 1.748874 0.000000 11 C 2.531965 2.681911 1.522329 2.149754 2.155817 12 H 2.795851 2.970872 2.167602 3.061152 2.520209 13 H 2.799744 2.510835 2.165256 2.499772 3.064730 14 H 3.473950 3.707063 2.161921 2.489500 2.487236 15 C 2.517713 2.740765 3.119183 2.697745 3.611989 16 H 2.837740 3.196031 2.871230 2.145447 3.277956 17 H 2.720274 2.493662 3.408161 2.975421 4.152707 18 H 3.452451 3.696344 4.132000 3.703120 4.486535 19 O 2.440416 2.696338 3.818719 4.092259 4.124629 20 O 2.869849 2.541970 4.311874 4.520050 4.905824 21 H 2.834455 2.411042 4.326633 4.737058 4.921913 22 O 1.456846 2.046404 2.364648 3.307905 2.530514 23 O 2.309639 2.368668 3.493484 4.363165 3.811769 11 12 13 14 15 11 C 0.000000 12 H 1.088192 0.000000 13 H 1.089786 1.762159 0.000000 14 H 1.088053 1.760296 1.761125 0.000000 15 C 4.415149 5.065225 4.452631 5.079943 0.000000 16 H 4.177833 4.976490 4.302707 4.632205 1.087720 17 H 4.428362 5.105524 4.199010 5.155715 1.087337 18 H 5.481761 6.097533 5.539012 6.128441 1.087887 19 O 4.970880 5.130853 5.110917 5.899025 2.415637 20 O 5.187302 5.370229 5.029311 6.190062 2.801075 21 H 4.992071 4.995014 4.827551 6.051492 3.509025 22 O 2.951565 2.646734 3.414146 3.902104 3.797976 23 O 3.847992 3.412861 4.041221 4.879415 4.390258 16 17 18 19 20 16 H 0.000000 17 H 1.771019 0.000000 18 H 1.762758 1.763457 0.000000 19 O 3.361581 2.747922 2.585121 0.000000 20 O 3.838065 2.551834 3.043636 1.421504 0.000000 21 H 4.465209 3.244433 3.904462 1.863046 0.967268 22 O 4.182318 4.057384 4.579895 2.822138 3.376930 23 O 5.002325 4.441512 5.069737 2.858927 3.029341 21 22 23 21 H 0.000000 22 O 2.983440 0.000000 23 O 2.320759 1.297497 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.602519 -0.351355 2.304678 2 6 0 -0.869272 -1.128364 1.592087 3 1 0 -0.195774 -1.972989 1.718930 4 1 0 -1.881364 -1.464000 1.806134 5 6 0 -0.805670 -0.606786 0.164171 6 6 0 0.559902 0.034434 -0.166356 7 1 0 0.517365 0.462702 -1.166291 8 6 0 1.764398 -0.879472 -0.031631 9 1 0 1.545827 -1.815354 -0.542767 10 1 0 1.905075 -1.121647 1.021929 11 6 0 3.035781 -0.266830 -0.602367 12 1 0 3.282639 0.666113 -0.099535 13 1 0 2.922561 -0.056818 -1.665715 14 1 0 3.877687 -0.945618 -0.482783 15 6 0 -1.132632 -1.701900 -0.844111 16 1 0 -0.459908 -2.550477 -0.741674 17 1 0 -1.075464 -1.325184 -1.862501 18 1 0 -2.147944 -2.048650 -0.664102 19 8 0 -1.834397 0.384725 0.150285 20 8 0 -1.977014 0.951830 -1.145372 21 1 0 -1.495516 1.783191 -1.033097 22 8 0 0.818557 1.146151 0.738952 23 8 0 0.304391 2.271494 0.348140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6241905 1.0884124 0.8742568 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.7728522039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.7565044911 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.017286 -0.003509 0.005046 Ang= 2.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185411185 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000093359 0.000257067 0.000486953 2 6 -0.000334542 0.000572354 0.000204555 3 1 0.000638544 -0.000298213 -0.000125221 4 1 -0.000603594 -0.000259047 0.000135079 5 6 0.000869563 -0.000601717 -0.001220478 6 6 -0.000744686 0.001525584 0.000315636 7 1 -0.000723296 0.000653651 -0.000955115 8 6 -0.000013565 -0.000421348 -0.000029950 9 1 0.000089093 -0.000318138 -0.000251146 10 1 0.000079657 -0.000280592 0.000796218 11 6 -0.000201100 0.000173468 0.000126633 12 1 0.000209909 0.000594916 0.000291585 13 1 0.000014081 0.000175468 -0.000692047 14 1 0.000506180 -0.000449585 0.000089038 15 6 0.000061894 -0.000261774 -0.000227823 16 1 0.000094401 -0.000432962 0.000075603 17 1 0.000115850 0.000014603 -0.000676444 18 1 -0.000703091 -0.000091732 -0.000008503 19 8 -0.000416708 0.001082741 0.001907885 20 8 0.002438717 0.000692570 0.000271185 21 1 0.000305395 -0.000741249 0.000616913 22 8 0.000544805 -0.002653621 0.001535141 23 8 -0.002320864 0.001067556 -0.002665698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665698 RMS 0.000842360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006384933 RMS 0.001210108 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.72D-04 DEPred=-4.85D-04 R=-5.61D-01 Trust test=-5.61D-01 RLast= 2.35D-01 DXMaxT set to 1.26D-01 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 -0.64804. Iteration 1 RMS(Cart)= 0.03563918 RMS(Int)= 0.00067158 Iteration 2 RMS(Cart)= 0.00073550 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00053 -0.00036 0.00000 -0.00036 2.05474 R2 2.05544 0.00062 0.00029 0.00000 0.00029 2.05573 R3 2.05520 0.00067 -0.00023 0.00000 -0.00023 2.05497 R4 2.87526 0.00056 -0.00395 0.00000 -0.00395 2.87131 R5 2.91851 -0.00196 -0.00880 0.00000 -0.00880 2.90971 R6 2.88009 0.00120 -0.00413 0.00000 -0.00413 2.87596 R7 2.70010 -0.00095 -0.00125 0.00000 -0.00125 2.69885 R8 2.05719 0.00117 -0.00021 0.00000 -0.00021 2.05699 R9 2.86852 0.00088 -0.00479 0.00000 -0.00479 2.86373 R10 2.75304 -0.00221 0.00059 0.00000 0.00059 2.75363 R11 2.05703 0.00038 0.00024 0.00000 0.00024 2.05727 R12 2.06008 0.00085 0.00000 0.00000 0.00000 2.06009 R13 2.87678 0.00072 -0.00224 0.00000 -0.00224 2.87455 R14 2.05639 0.00069 -0.00037 0.00000 -0.00037 2.05601 R15 2.05940 0.00071 -0.00030 0.00000 -0.00030 2.05910 R16 2.05612 0.00068 -0.00024 0.00000 -0.00024 2.05588 R17 2.05549 0.00040 0.00028 0.00000 0.00028 2.05578 R18 2.05477 0.00064 -0.00022 0.00000 -0.00022 2.05455 R19 2.05581 0.00068 -0.00024 0.00000 -0.00024 2.05556 R20 2.68625 -0.00108 0.00365 0.00000 0.00365 2.68991 R21 1.82787 -0.00039 -0.00024 0.00000 -0.00024 1.82763 R22 2.45191 0.00259 0.00344 0.00000 0.00344 2.45535 A1 1.90342 -0.00001 0.00063 0.00000 0.00063 1.90405 A2 1.89632 -0.00010 0.00175 0.00000 0.00175 1.89806 A3 1.93880 0.00029 -0.00113 0.00000 -0.00113 1.93767 A4 1.88981 0.00018 0.00190 0.00000 0.00190 1.89171 A5 1.92810 -0.00046 -0.00292 0.00000 -0.00291 1.92519 A6 1.90646 0.00011 -0.00008 0.00000 -0.00008 1.90638 A7 1.96074 0.00146 0.00056 0.00000 0.00056 1.96130 A8 1.94506 -0.00090 0.00281 0.00000 0.00281 1.94786 A9 1.78944 0.00005 0.00005 0.00000 0.00005 1.78949 A10 1.92456 0.00037 -0.00106 0.00000 -0.00106 1.92350 A11 1.92454 -0.00281 -0.00629 0.00000 -0.00630 1.91825 A12 1.91530 0.00177 0.00397 0.00000 0.00397 1.91928 A13 1.90220 -0.00056 0.00061 0.00000 0.00061 1.90280 A14 2.01823 0.00158 -0.00350 0.00000 -0.00350 2.01473 A15 1.91859 -0.00252 -0.00295 0.00000 -0.00294 1.91565 A16 1.92771 -0.00006 0.00594 0.00000 0.00594 1.93365 A17 1.85201 -0.00029 0.00108 0.00000 0.00108 1.85309 A18 1.83734 0.00172 -0.00100 0.00000 -0.00099 1.83635 A19 1.89297 0.00019 -0.00221 0.00000 -0.00221 1.89076 A20 1.89855 0.00006 0.00024 0.00000 0.00024 1.89879 A21 1.96831 -0.00025 -0.00175 0.00000 -0.00175 1.96657 A22 1.86368 -0.00004 0.00115 0.00000 0.00116 1.86484 A23 1.91522 0.00001 0.00129 0.00000 0.00129 1.91651 A24 1.92192 0.00005 0.00137 0.00000 0.00137 1.92329 A25 1.94039 0.00011 -0.00048 0.00000 -0.00048 1.93992 A26 1.93543 0.00011 -0.00003 0.00000 -0.00003 1.93540 A27 1.93259 -0.00010 -0.00238 0.00000 -0.00238 1.93021 A28 1.88517 -0.00009 0.00096 0.00000 0.00096 1.88613 A29 1.88445 -0.00002 0.00124 0.00000 0.00124 1.88569 A30 1.88373 -0.00002 0.00082 0.00000 0.00082 1.88455 A31 1.94505 0.00008 -0.00159 0.00000 -0.00159 1.94346 A32 1.93842 0.00031 -0.00170 0.00000 -0.00170 1.93672 A33 1.89629 -0.00009 -0.00052 0.00000 -0.00051 1.89578 A34 1.90284 -0.00016 0.00082 0.00000 0.00082 1.90365 A35 1.88911 -0.00003 0.00191 0.00000 0.00191 1.89103 A36 1.89070 -0.00012 0.00124 0.00000 0.00124 1.89194 A37 1.93685 -0.00453 -0.01460 0.00000 -0.01460 1.92225 A38 1.75906 -0.00154 -0.01668 0.00000 -0.01668 1.74238 A39 1.98703 -0.00638 -0.01298 0.00000 -0.01298 1.97405 D1 0.93847 -0.00118 0.00176 0.00000 0.00176 0.94023 D2 3.10829 -0.00028 0.00294 0.00000 0.00294 3.11123 D3 -1.12727 0.00141 0.00889 0.00000 0.00889 -1.11838 D4 -1.17624 -0.00106 0.00368 0.00000 0.00368 -1.17256 D5 0.99357 -0.00016 0.00486 0.00000 0.00486 0.99844 D6 3.04120 0.00153 0.01081 0.00000 0.01081 3.05202 D7 3.03001 -0.00106 0.00316 0.00000 0.00316 3.03318 D8 -1.08336 -0.00016 0.00435 0.00000 0.00435 -1.07901 D9 0.96427 0.00153 0.01030 0.00000 0.01030 0.97457 D10 -3.05824 0.00049 -0.03080 0.00000 -0.03080 -3.08904 D11 1.04160 -0.00016 -0.03662 0.00000 -0.03662 1.00497 D12 -1.03526 -0.00159 -0.03080 0.00000 -0.03080 -1.06606 D13 1.04383 0.00031 -0.03408 0.00000 -0.03408 1.00975 D14 -1.13952 -0.00034 -0.03991 0.00000 -0.03991 -1.17943 D15 3.06681 -0.00177 -0.03408 0.00000 -0.03408 3.03273 D16 -1.07401 -0.00031 -0.03424 0.00000 -0.03424 -1.10824 D17 3.02583 -0.00096 -0.04006 0.00000 -0.04006 2.98576 D18 0.94897 -0.00239 -0.03424 0.00000 -0.03424 0.91473 D19 -1.00613 -0.00016 -0.00743 0.00000 -0.00743 -1.01356 D20 -3.13147 -0.00023 -0.00618 0.00000 -0.00618 -3.13765 D21 1.07382 -0.00021 -0.00636 0.00000 -0.00636 1.06745 D22 1.18391 0.00135 -0.00542 0.00000 -0.00542 1.17848 D23 -0.94143 0.00128 -0.00417 0.00000 -0.00417 -0.94561 D24 -3.01933 0.00130 -0.00436 0.00000 -0.00436 -3.02369 D25 -2.97595 -0.00075 -0.01137 0.00000 -0.01137 -2.98732 D26 1.18190 -0.00082 -0.01013 0.00000 -0.01012 1.17177 D27 -0.89600 -0.00080 -0.01031 0.00000 -0.01031 -0.90631 D28 -3.09036 -0.00188 -0.04183 0.00000 -0.04183 -3.13219 D29 1.10170 -0.00230 -0.03959 0.00000 -0.03959 1.06212 D30 -1.02164 -0.00210 -0.03677 0.00000 -0.03677 -1.05841 D31 0.83968 0.00057 0.00849 0.00000 0.00849 0.84817 D32 -1.18114 0.00048 0.00818 0.00000 0.00819 -1.17296 D33 2.96463 0.00055 0.00744 0.00000 0.00744 2.97207 D34 -1.33047 0.00014 0.00543 0.00000 0.00543 -1.32504 D35 2.93189 0.00006 0.00513 0.00000 0.00513 2.93702 D36 0.79448 0.00013 0.00439 0.00000 0.00439 0.79886 D37 2.96073 -0.00040 0.00192 0.00000 0.00192 2.96265 D38 0.93991 -0.00049 0.00162 0.00000 0.00162 0.94152 D39 -1.19751 -0.00042 0.00087 0.00000 0.00087 -1.19664 D40 -1.49673 0.00154 0.00509 0.00000 0.00509 -1.49164 D41 0.55766 -0.00060 0.00490 0.00000 0.00490 0.56255 D42 2.60179 0.00000 0.01168 0.00000 0.01168 2.61347 D43 1.04031 -0.00004 0.00371 0.00000 0.00371 1.04402 D44 -1.05734 -0.00008 0.00283 0.00000 0.00283 -1.05451 D45 3.13516 -0.00005 0.00338 0.00000 0.00338 3.13854 D46 -3.13055 0.00004 0.00062 0.00000 0.00062 -3.12993 D47 1.05498 0.00000 -0.00025 0.00000 -0.00025 1.05473 D48 -1.03570 0.00003 0.00030 0.00000 0.00030 -1.03540 D49 -1.08394 0.00003 0.00362 0.00000 0.00362 -1.08032 D50 3.10159 -0.00001 0.00275 0.00000 0.00275 3.10434 D51 1.01091 0.00001 0.00329 0.00000 0.00329 1.01420 D52 -1.75712 0.00071 0.06992 0.00000 0.06992 -1.68720 Item Value Threshold Converged? Maximum Force 0.006385 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.195328 0.001800 NO RMS Displacement 0.035664 0.001200 NO Predicted change in Energy=-7.309408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.593926 -0.466726 2.285053 2 6 0 -0.855179 -1.214837 1.540509 3 1 0 -0.171294 -2.056454 1.626505 4 1 0 -1.863246 -1.570145 1.740740 5 6 0 -0.799515 -0.631304 0.138700 6 6 0 0.555893 0.032452 -0.166474 7 1 0 0.517737 0.476884 -1.159388 8 6 0 1.767394 -0.867004 -0.025954 9 1 0 1.568131 -1.795475 -0.558326 10 1 0 1.892252 -1.126246 1.025536 11 6 0 3.038370 -0.227112 -0.563581 12 1 0 3.264785 0.698094 -0.037782 13 1 0 2.939179 0.002478 -1.624118 14 1 0 3.885512 -0.899024 -0.443291 15 6 0 -1.121631 -1.678658 -0.917447 16 1 0 -0.437758 -2.522725 -0.859745 17 1 0 -1.074990 -1.251281 -1.916058 18 1 0 -2.131885 -2.044231 -0.747266 19 8 0 -1.828638 0.358309 0.173933 20 8 0 -1.925930 1.009271 -1.088191 21 1 0 -1.388628 1.793717 -0.911250 22 8 0 0.786098 1.131857 0.761764 23 8 0 0.246705 2.248358 0.373557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087322 0.000000 3 H 1.771874 1.087847 0.000000 4 H 1.767762 1.087445 1.764156 0.000000 5 C 2.162448 1.519433 2.153898 2.139971 0.000000 6 C 2.753407 2.541780 2.847298 3.472466 1.539751 7 H 3.740370 3.469332 3.828024 4.274360 2.155984 8 C 3.328185 3.074522 2.811393 4.098435 2.582961 9 H 3.811151 3.258017 2.804853 4.136524 2.728898 10 H 2.863989 2.796680 2.341938 3.848679 2.876987 11 C 4.622305 4.534591 4.294754 5.580275 3.922490 12 H 4.652099 4.808785 4.707869 5.882581 4.279834 13 H 5.290047 5.088602 4.947807 6.071137 4.181750 14 H 5.262709 5.148723 4.699083 6.186163 4.728622 15 C 3.464572 2.515487 2.741817 2.761834 1.521892 16 H 3.760489 2.765146 2.543590 3.114795 2.169155 17 H 4.300730 3.463741 3.743624 3.754357 2.163860 18 H 3.748173 2.748052 3.078775 2.546978 2.134598 19 O 2.581089 2.299987 3.269225 2.484957 1.428171 20 O 3.915555 3.605999 4.454996 3.828859 2.337853 21 H 3.994685 3.917537 4.769269 4.309743 2.707431 22 O 2.603909 2.967694 3.439434 3.908738 2.451757 23 O 3.425224 3.817021 4.502889 4.571876 3.072815 6 7 8 9 10 6 C 0.000000 7 H 1.088510 0.000000 8 C 1.515422 2.156931 0.000000 9 H 2.125909 2.574532 1.088661 0.000000 10 H 2.132914 3.038620 1.090150 1.749726 0.000000 11 C 2.527401 2.684062 1.521145 2.149742 2.155764 12 H 2.792443 2.975434 2.166068 3.060636 2.518474 13 H 2.793864 2.510859 2.164072 2.499664 3.064432 14 H 3.468521 3.707806 2.159078 2.487391 2.486397 15 C 2.511165 2.718902 3.130497 2.716143 3.628200 16 H 2.827879 3.162343 2.880853 2.154840 3.306567 17 H 2.714552 2.468984 3.435012 3.020872 4.180088 18 H 3.445879 3.680538 4.136488 3.713178 4.492126 19 O 2.430648 2.701348 3.804313 4.088157 4.095626 20 O 2.821911 2.502002 4.276611 4.511742 4.858681 21 H 2.727253 2.330204 4.221808 4.663612 4.800156 22 O 1.457159 2.047397 2.361967 3.305070 2.528276 23 O 2.301624 2.358284 3.489641 4.355130 3.810624 11 12 13 14 15 11 C 0.000000 12 H 1.087996 0.000000 13 H 1.089629 1.762488 0.000000 14 H 1.087927 1.760831 1.761422 0.000000 15 C 4.420160 5.065907 4.451492 5.089611 0.000000 16 H 4.176244 4.975754 4.285396 4.636864 1.087870 17 H 4.449477 5.114844 4.215530 5.186493 1.087222 18 H 5.483356 6.094897 5.538373 6.132941 1.087758 19 O 4.957258 5.109133 5.108002 5.883312 2.416652 20 O 5.142774 5.305065 4.997012 6.150637 2.810874 21 H 4.878825 4.859793 4.737787 5.940235 3.482631 22 O 2.945516 2.640325 3.406419 3.896537 3.789219 23 O 3.847022 3.417796 4.035356 4.879977 4.354365 16 17 18 19 20 16 H 0.000000 17 H 1.771563 0.000000 18 H 1.763994 1.764050 0.000000 19 O 3.362052 2.743507 2.590901 0.000000 20 O 3.839510 2.553342 3.079371 1.423437 0.000000 21 H 4.420236 3.221804 3.912694 1.852466 0.967139 22 O 4.181278 4.039025 4.569391 2.789402 3.285187 23 O 4.975215 4.385965 5.033911 2.814105 2.896961 21 22 23 21 H 0.000000 22 O 2.822493 0.000000 23 O 2.128789 1.299317 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.588115 -0.438074 2.289180 2 6 0 -0.852519 -1.193920 1.553615 3 1 0 -0.168977 -2.035109 1.646264 4 1 0 -1.860154 -1.546259 1.761141 5 6 0 -0.801286 -0.625500 0.145442 6 6 0 0.553554 0.033869 -0.171533 7 1 0 0.512283 0.467655 -1.169020 8 6 0 1.764856 -0.864990 -0.025574 9 1 0 1.563040 -1.798959 -0.547260 10 1 0 1.893171 -1.113038 1.028198 11 6 0 3.034438 -0.231911 -0.574438 12 1 0 3.263380 0.698702 -0.059384 13 1 0 2.931735 -0.013629 -1.637027 14 1 0 3.881485 -0.903165 -0.449885 15 6 0 -1.127864 -1.683866 -0.898285 16 1 0 -0.444433 -2.527808 -0.833902 17 1 0 -1.084371 -1.267261 -1.901579 18 1 0 -2.137796 -2.046791 -0.720689 19 8 0 -1.829532 0.365250 0.173625 20 8 0 -1.930718 1.002715 -1.095065 21 1 0 -1.392211 1.788587 -0.928415 22 8 0 0.787815 1.142983 0.744053 23 8 0 0.247921 2.255684 0.345763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6326315 1.1085927 0.8812135 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.2148299865 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.1984867961 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005761 -0.001198 0.001685 Ang= 0.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011527 0.002312 -0.003360 Ang= -1.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185832722 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.000061450 0.000281471 0.000716332 2 6 0.000114952 -0.000464028 0.000503281 3 1 0.000162145 -0.000466132 0.000324536 4 1 -0.000609400 -0.000283025 0.000351319 5 6 -0.000913908 0.000157278 0.000611317 6 6 0.000881826 0.000694786 0.001614143 7 1 0.000063447 0.000400259 -0.000665371 8 6 0.000429131 -0.000729276 -0.000583077 9 1 0.000268178 -0.000507866 -0.000119060 10 1 0.000228609 -0.000243931 0.000618948 11 6 0.000310196 -0.000251778 0.000077328 12 1 0.000346302 0.000685125 0.000266330 13 1 0.000092643 0.000205826 -0.000766642 14 1 0.000789240 -0.000260842 0.000001466 15 6 -0.000132060 -0.000621818 -0.000594964 16 1 -0.000039414 -0.000568528 -0.000113728 17 1 -0.000014655 -0.000082536 -0.000772188 18 1 -0.000692635 -0.000320513 -0.000111478 19 8 -0.000326167 0.000167849 -0.001123466 20 8 0.000117280 0.000042057 0.001678288 21 1 0.000159313 0.001357115 -0.000769134 22 8 -0.000726582 -0.000221862 -0.001128310 23 8 -0.000569889 0.001030371 -0.000015870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678288 RMS 0.000589486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576458 RMS 0.000730336 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 --- 0.00296 0.00313 0.00325 0.00357 0.00384 Eigenvalues --- 0.00720 0.01547 0.03338 0.03538 0.03792 Eigenvalues --- 0.04332 0.04818 0.05290 0.05441 0.05481 Eigenvalues --- 0.05540 0.05544 0.05749 0.05763 0.06131 Eigenvalues --- 0.07256 0.08303 0.08371 0.12177 0.14136 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16033 0.16402 Eigenvalues --- 0.17080 0.18096 0.19386 0.21929 0.26957 Eigenvalues --- 0.27329 0.29081 0.29090 0.29300 0.30501 Eigenvalues --- 0.32407 0.34014 0.34058 0.34158 0.34188 Eigenvalues --- 0.34248 0.34274 0.34285 0.34299 0.34342 Eigenvalues --- 0.34375 0.34430 0.35383 0.36698 0.40638 Eigenvalues --- 0.42269 0.51443 0.59252 RFO step: Lambda=-3.97914423D-04 EMin= 2.95753936D-03 Quartic linear search produced a step of 0.01321. Iteration 1 RMS(Cart)= 0.03031677 RMS(Int)= 0.00036410 Iteration 2 RMS(Cart)= 0.00040966 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 0.00070 0.00000 0.00140 0.00140 2.05614 R2 2.05573 0.00049 0.00000 0.00042 0.00042 2.05615 R3 2.05497 0.00072 0.00000 0.00134 0.00134 2.05631 R4 2.87131 0.00211 0.00003 0.00742 0.00745 2.87877 R5 2.90971 0.00234 0.00006 0.01148 0.01154 2.92125 R6 2.87596 0.00239 0.00003 0.00833 0.00836 2.88432 R7 2.69885 0.00112 0.00001 0.00086 0.00087 2.69972 R8 2.05699 0.00077 0.00000 0.00158 0.00158 2.05856 R9 2.86373 0.00258 0.00003 0.00913 0.00917 2.87290 R10 2.75363 -0.00032 0.00000 -0.00177 -0.00177 2.75186 R11 2.05727 0.00044 0.00000 0.00038 0.00038 2.05765 R12 2.06009 0.00068 0.00000 0.00112 0.00112 2.06121 R13 2.87455 0.00159 0.00002 0.00489 0.00490 2.87945 R14 2.05601 0.00079 0.00000 0.00156 0.00156 2.05758 R15 2.05910 0.00078 0.00000 0.00147 0.00148 2.06058 R16 2.05588 0.00078 0.00000 0.00140 0.00140 2.05728 R17 2.05578 0.00041 0.00000 0.00028 0.00028 2.05605 R18 2.05455 0.00068 0.00000 0.00130 0.00130 2.05585 R19 2.05556 0.00073 0.00000 0.00136 0.00137 2.05693 R20 2.68991 -0.00018 -0.00003 -0.00562 -0.00564 2.68426 R21 1.82763 0.00105 0.00000 0.00042 0.00042 1.82805 R22 2.45535 0.00113 -0.00002 -0.00268 -0.00271 2.45265 A1 1.90405 -0.00030 0.00000 -0.00126 -0.00127 1.90278 A2 1.89806 -0.00030 -0.00001 -0.00280 -0.00281 1.89525 A3 1.93767 0.00035 0.00001 0.00242 0.00242 1.94010 A4 1.89171 -0.00029 -0.00001 -0.00281 -0.00282 1.88889 A5 1.92519 0.00036 0.00002 0.00360 0.00362 1.92881 A6 1.90638 0.00016 0.00000 0.00063 0.00063 1.90700 A7 1.96130 0.00063 0.00000 0.00389 0.00388 1.96518 A8 1.94786 -0.00052 -0.00002 -0.00116 -0.00120 1.94666 A9 1.78949 -0.00002 0.00000 -0.00052 -0.00052 1.78898 A10 1.92350 0.00030 0.00001 0.00426 0.00426 1.92777 A11 1.91825 -0.00085 0.00005 -0.00505 -0.00500 1.91325 A12 1.91928 0.00042 -0.00003 -0.00210 -0.00212 1.91715 A13 1.90280 -0.00036 0.00000 -0.00462 -0.00462 1.89818 A14 2.01473 0.00152 0.00003 0.01051 0.01052 2.02525 A15 1.91565 -0.00124 0.00002 -0.00154 -0.00160 1.91404 A16 1.93365 -0.00058 -0.00004 -0.00499 -0.00501 1.92864 A17 1.85309 -0.00015 -0.00001 -0.00672 -0.00673 1.84636 A18 1.83635 0.00069 0.00001 0.00632 0.00630 1.84265 A19 1.89076 0.00017 0.00002 0.00400 0.00401 1.89477 A20 1.89879 -0.00007 0.00000 -0.00015 -0.00015 1.89864 A21 1.96657 0.00038 0.00001 0.00259 0.00260 1.96916 A22 1.86484 0.00000 -0.00001 -0.00194 -0.00196 1.86288 A23 1.91651 -0.00029 -0.00001 -0.00200 -0.00203 1.91448 A24 1.92329 -0.00020 -0.00001 -0.00261 -0.00262 1.92067 A25 1.93992 0.00020 0.00000 0.00104 0.00104 1.94096 A26 1.93540 0.00013 0.00000 0.00047 0.00047 1.93586 A27 1.93021 0.00034 0.00002 0.00340 0.00341 1.93363 A28 1.88613 -0.00018 -0.00001 -0.00161 -0.00162 1.88451 A29 1.88569 -0.00028 -0.00001 -0.00211 -0.00212 1.88357 A30 1.88455 -0.00023 -0.00001 -0.00142 -0.00143 1.88312 A31 1.94346 0.00038 0.00001 0.00286 0.00287 1.94633 A32 1.93672 0.00043 0.00001 0.00326 0.00327 1.93998 A33 1.89578 0.00014 0.00000 0.00073 0.00073 1.89651 A34 1.90365 -0.00035 -0.00001 -0.00164 -0.00165 1.90200 A35 1.89103 -0.00032 -0.00001 -0.00320 -0.00321 1.88782 A36 1.89194 -0.00031 -0.00001 -0.00230 -0.00231 1.88963 A37 1.92225 0.00230 0.00010 0.01240 0.01250 1.93475 A38 1.74238 0.00206 0.00012 0.02035 0.02047 1.76285 A39 1.97405 0.00063 0.00009 0.01338 0.01348 1.98753 D1 0.94023 -0.00036 -0.00001 -0.00845 -0.00846 0.93178 D2 3.11123 0.00012 -0.00002 -0.00074 -0.00076 3.11047 D3 -1.11838 0.00036 -0.00006 -0.00402 -0.00408 -1.12246 D4 -1.17256 -0.00045 -0.00003 -0.01088 -0.01091 -1.18347 D5 0.99844 0.00002 -0.00003 -0.00318 -0.00321 0.99522 D6 3.05202 0.00027 -0.00008 -0.00645 -0.00653 3.04548 D7 3.03318 -0.00041 -0.00002 -0.01000 -0.01002 3.02315 D8 -1.07901 0.00006 -0.00003 -0.00229 -0.00233 -1.08134 D9 0.97457 0.00031 -0.00007 -0.00557 -0.00564 0.96892 D10 -3.08904 0.00013 0.00022 -0.03551 -0.03528 -3.12432 D11 1.00497 0.00005 0.00026 -0.03297 -0.03270 0.97227 D12 -1.06606 -0.00095 0.00022 -0.04705 -0.04682 -1.11288 D13 1.00975 0.00012 0.00024 -0.04011 -0.03988 0.96987 D14 -1.17943 0.00004 0.00029 -0.03758 -0.03730 -1.21672 D15 3.03273 -0.00095 0.00024 -0.05166 -0.05142 2.98131 D16 -1.10824 -0.00005 0.00025 -0.03697 -0.03673 -1.14498 D17 2.98576 -0.00013 0.00029 -0.03444 -0.03415 2.95162 D18 0.91473 -0.00112 0.00025 -0.04852 -0.04827 0.86646 D19 -1.01356 -0.00010 0.00005 0.01995 0.02000 -0.99355 D20 -3.13765 -0.00022 0.00004 0.01779 0.01784 -3.11981 D21 1.06745 -0.00018 0.00005 0.01821 0.01825 1.08571 D22 1.17848 0.00055 0.00004 0.02736 0.02740 1.20589 D23 -0.94561 0.00044 0.00003 0.02521 0.02523 -0.92037 D24 -3.02369 0.00048 0.00003 0.02562 0.02565 -2.99804 D25 -2.98732 -0.00003 0.00008 0.02246 0.02254 -2.96478 D26 1.17177 -0.00015 0.00007 0.02031 0.02038 1.19215 D27 -0.90631 -0.00011 0.00007 0.02072 0.02079 -0.88552 D28 -3.13219 -0.00035 0.00030 0.00651 0.00681 -3.12538 D29 1.06212 -0.00068 0.00028 0.00461 0.00490 1.06701 D30 -1.05841 -0.00078 0.00026 0.00393 0.00419 -1.05422 D31 0.84817 0.00015 -0.00006 -0.00703 -0.00711 0.84106 D32 -1.17296 0.00010 -0.00006 -0.00680 -0.00688 -1.17984 D33 2.97207 0.00015 -0.00005 -0.00510 -0.00518 2.96689 D34 -1.32504 -0.00008 -0.00004 -0.00484 -0.00489 -1.32992 D35 2.93702 -0.00013 -0.00004 -0.00462 -0.00466 2.93236 D36 0.79886 -0.00008 -0.00003 -0.00292 -0.00295 0.79591 D37 2.96265 0.00000 -0.00001 0.00195 0.00196 2.96461 D38 0.94152 -0.00005 -0.00001 0.00217 0.00219 0.94371 D39 -1.19664 0.00000 -0.00001 0.00387 0.00389 -1.19274 D40 -1.49164 0.00107 -0.00004 0.02116 0.02111 -1.47053 D41 0.56255 -0.00008 -0.00004 0.01116 0.01113 0.57369 D42 2.61347 -0.00048 -0.00008 0.00536 0.00528 2.61875 D43 1.04402 -0.00009 -0.00003 -0.00669 -0.00672 1.03730 D44 -1.05451 -0.00008 -0.00002 -0.00566 -0.00568 -1.06019 D45 3.13854 -0.00009 -0.00002 -0.00641 -0.00643 3.13211 D46 -3.12993 0.00017 0.00000 -0.00127 -0.00128 -3.13121 D47 1.05473 0.00019 0.00000 -0.00024 -0.00025 1.05448 D48 -1.03540 0.00017 0.00000 -0.00099 -0.00100 -1.03640 D49 -1.08032 -0.00012 -0.00003 -0.00641 -0.00643 -1.08675 D50 3.10434 -0.00011 -0.00002 -0.00538 -0.00540 3.09894 D51 1.01420 -0.00012 -0.00002 -0.00613 -0.00615 1.00806 D52 -1.68720 -0.00052 -0.00050 0.03509 0.03459 -1.65261 Item Value Threshold Converged? Maximum Force 0.002576 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.094215 0.001800 NO RMS Displacement 0.030326 0.001200 NO Predicted change in Energy=-2.047401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576961 -0.503894 2.293234 2 6 0 -0.854394 -1.238189 1.539761 3 1 0 -0.184689 -2.092543 1.613689 4 1 0 -1.866679 -1.580500 1.745146 5 6 0 -0.801081 -0.637618 0.140780 6 6 0 0.560626 0.024993 -0.169675 7 1 0 0.524121 0.447032 -1.173281 8 6 0 1.785843 -0.860523 -0.008643 9 1 0 1.600207 -1.805024 -0.517637 10 1 0 1.914107 -1.093687 1.049141 11 6 0 3.054113 -0.220763 -0.559989 12 1 0 3.269120 0.722192 -0.059845 13 1 0 2.956940 -0.020937 -1.627518 14 1 0 3.910844 -0.877570 -0.419229 15 6 0 -1.146392 -1.672439 -0.926717 16 1 0 -0.487614 -2.536652 -0.872622 17 1 0 -1.085143 -1.242810 -1.924322 18 1 0 -2.167265 -2.013264 -0.764093 19 8 0 -1.820016 0.362318 0.194486 20 8 0 -1.937699 1.031816 -1.052752 21 1 0 -1.369423 1.800416 -0.904083 22 8 0 0.772649 1.152714 0.726914 23 8 0 0.218223 2.255132 0.324681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088063 0.000000 3 H 1.771854 1.088067 0.000000 4 H 1.767160 1.088154 1.763110 0.000000 5 C 2.168219 1.523377 2.160140 2.144415 0.000000 6 C 2.764010 2.553445 2.867026 3.483670 1.545859 7 H 3.759437 3.478631 3.836542 4.282992 2.158560 8 C 3.317931 3.083997 2.834225 4.115223 2.600805 9 H 3.786027 3.252577 2.794829 4.146070 2.750005 10 H 2.846233 2.815348 2.391939 3.875016 2.899200 11 C 4.626634 4.551981 4.326462 5.601493 3.940477 12 H 4.672538 4.837892 4.759438 5.910737 4.296030 13 H 5.300378 5.102904 4.966569 6.088874 4.198796 14 H 5.257137 5.164803 4.730995 6.209541 4.751150 15 C 3.472439 2.521378 2.748640 2.768775 1.526316 16 H 3.763342 2.764078 2.543765 3.109462 2.175218 17 H 4.311848 3.471763 3.748384 3.766938 2.170621 18 H 3.762249 2.762628 3.096891 2.563965 2.139545 19 O 2.588485 2.303001 3.273343 2.486215 1.428631 20 O 3.925001 3.612146 4.465934 3.828508 2.345939 21 H 4.020034 3.933287 4.785174 4.323918 2.712703 22 O 2.649369 3.004065 3.497793 3.933612 2.454683 23 O 3.481342 3.851002 4.552599 4.590926 3.072589 6 7 8 9 10 6 C 0.000000 7 H 1.089346 0.000000 8 C 1.520272 2.158246 0.000000 9 H 2.133253 2.580617 1.088860 0.000000 10 H 2.137491 3.040565 1.090745 1.749093 0.000000 11 C 2.535788 2.687552 1.523740 2.150702 2.156597 12 H 2.798945 2.974975 2.169728 3.062951 2.522564 13 H 2.805305 2.518716 2.167286 2.501105 3.066398 14 H 3.478629 3.713901 2.164371 2.491766 2.487926 15 C 2.523548 2.709901 3.178061 2.780060 3.688580 16 H 2.855691 3.164866 2.953722 2.240601 3.397585 17 H 2.719314 2.451400 3.472540 3.083172 4.226017 18 H 3.456763 3.669339 4.186476 3.781263 4.559719 19 O 2.431842 2.715316 3.812981 4.111255 4.098056 20 O 2.834633 2.533191 4.305331 4.566266 4.875667 21 H 2.723337 2.342994 4.223519 4.686922 4.792962 22 O 1.456221 2.042178 2.370808 3.313906 2.540290 23 O 2.309793 2.367844 3.503690 4.370840 3.823016 11 12 13 14 15 11 C 0.000000 12 H 1.088823 0.000000 13 H 1.090410 1.762753 0.000000 14 H 1.088668 1.760740 1.761737 0.000000 15 C 4.459383 5.097301 4.478383 5.144414 0.000000 16 H 4.243220 5.039219 4.331702 4.722770 1.088017 17 H 4.476542 5.128072 4.233143 5.230545 1.087910 18 H 5.524265 6.126416 5.565280 6.192911 1.088480 19 O 4.966523 5.108180 5.126977 5.895484 2.418905 20 O 5.170102 5.309679 5.039457 6.184866 2.820469 21 H 4.875575 4.836464 4.749536 5.940363 3.480082 22 O 2.957640 2.652679 3.419347 3.909472 3.794562 23 O 3.867165 3.435948 4.061051 4.899252 4.342117 16 17 18 19 20 16 H 0.000000 17 H 1.771198 0.000000 18 H 1.762652 1.763723 0.000000 19 O 3.364231 2.757866 2.585120 0.000000 20 O 3.856055 2.580777 3.067334 1.420451 0.000000 21 H 4.425916 3.222255 3.898757 1.864943 0.967360 22 O 4.214048 4.027279 4.570515 2.762266 3.244659 23 O 4.989282 4.358024 5.009509 2.784620 2.835810 21 22 23 21 H 0.000000 22 O 2.769140 0.000000 23 O 2.058457 1.297884 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576142 -0.528107 2.286667 2 6 0 -0.850852 -1.255686 1.525719 3 1 0 -0.178778 -2.108824 1.591758 4 1 0 -1.862329 -1.602889 1.726829 5 6 0 -0.798082 -0.641135 0.132801 6 6 0 0.561989 0.028385 -0.169900 7 1 0 0.525120 0.460242 -1.169307 8 6 0 1.789590 -0.855199 -0.016590 9 1 0 1.607070 -1.795134 -0.535074 10 1 0 1.917634 -1.098466 1.038943 11 6 0 3.056492 -0.206407 -0.560477 12 1 0 3.268394 0.732154 -0.050831 13 1 0 2.959640 0.003709 -1.626058 14 1 0 3.914973 -0.862140 -0.425490 15 6 0 -1.139553 -1.666305 -0.945191 16 1 0 -0.478360 -2.529137 -0.899091 17 1 0 -1.078695 -1.226642 -1.938438 18 1 0 -2.159586 -2.011624 -0.786832 19 8 0 -1.819907 0.355322 0.195530 20 8 0 -1.938456 1.036807 -1.045117 21 1 0 -1.372496 1.805507 -0.888351 22 8 0 0.770049 1.147766 0.737998 23 8 0 0.212821 2.252535 0.346226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6313504 1.1062869 0.8732604 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.3034952379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2872013288 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008978 0.000661 -0.002565 Ang= -1.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185840454 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000086868 0.000312439 0.000150974 2 6 0.000099740 0.000460316 -0.000542077 3 1 0.000483030 -0.000185767 -0.000200899 4 1 -0.000305207 0.000013425 -0.000041876 5 6 -0.000452675 -0.000414000 -0.000406163 6 6 -0.000465533 0.000483094 -0.001229134 7 1 -0.000246362 -0.000068914 -0.000721564 8 6 -0.000463715 0.000770626 0.000580164 9 1 -0.000764149 -0.000437700 -0.000315391 10 1 -0.000136015 -0.000131106 0.000428389 11 6 -0.000428226 0.000282197 -0.000109664 12 1 0.000020759 0.000235305 0.000155326 13 1 -0.000002285 0.000057166 -0.000300512 14 1 0.000055366 -0.000305084 0.000122865 15 6 0.000768452 0.000407293 0.000183592 16 1 0.000750066 -0.000308600 0.000103519 17 1 -0.000041450 0.000110637 -0.000183424 18 1 -0.000249997 0.000090066 0.000194147 19 8 -0.000123254 0.001106138 0.001175842 20 8 -0.000822556 -0.002240135 -0.002056019 21 1 0.000917012 0.000793074 0.001686715 22 8 0.001778066 -0.001707982 0.002407749 23 8 -0.000457933 0.000677511 -0.001082559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407749 RMS 0.000753004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002708835 RMS 0.000611052 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -7.73D-06 DEPred=-2.05D-04 R= 3.78D-02 Trust test= 3.78D-02 RLast= 1.54D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00297 0.00313 0.00330 0.00373 0.00452 Eigenvalues --- 0.00749 0.01487 0.03120 0.03510 0.03710 Eigenvalues --- 0.04459 0.04819 0.05389 0.05468 0.05507 Eigenvalues --- 0.05516 0.05568 0.05738 0.05749 0.06034 Eigenvalues --- 0.07248 0.08331 0.08590 0.12237 0.15649 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16031 0.16175 0.16600 Eigenvalues --- 0.17175 0.18531 0.21548 0.21956 0.26406 Eigenvalues --- 0.27016 0.29052 0.29127 0.29337 0.30936 Eigenvalues --- 0.31719 0.34013 0.34060 0.34178 0.34189 Eigenvalues --- 0.34247 0.34277 0.34296 0.34324 0.34344 Eigenvalues --- 0.34384 0.34444 0.35694 0.37052 0.37970 Eigenvalues --- 0.41377 0.51900 0.59356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.82340535D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50880 0.49120 Iteration 1 RMS(Cart)= 0.01938208 RMS(Int)= 0.00025086 Iteration 2 RMS(Cart)= 0.00025018 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00034 -0.00069 0.00141 0.00072 2.05686 R2 2.05615 0.00043 -0.00020 0.00120 0.00099 2.05714 R3 2.05631 0.00027 -0.00066 0.00135 0.00069 2.05700 R4 2.87877 -0.00083 -0.00366 0.00226 -0.00140 2.87737 R5 2.92125 -0.00102 -0.00567 0.00268 -0.00299 2.91826 R6 2.88432 -0.00069 -0.00411 0.00294 -0.00117 2.88315 R7 2.69972 -0.00019 -0.00043 0.00067 0.00024 2.69996 R8 2.05856 0.00065 -0.00078 0.00190 0.00113 2.05969 R9 2.87290 -0.00161 -0.00450 0.00181 -0.00269 2.87021 R10 2.75186 0.00021 0.00087 0.00005 0.00092 2.75278 R11 2.05765 0.00066 -0.00018 0.00147 0.00128 2.05893 R12 2.06121 0.00043 -0.00055 0.00151 0.00095 2.06216 R13 2.87945 -0.00013 -0.00241 0.00243 0.00003 2.87948 R14 2.05758 0.00028 -0.00077 0.00145 0.00068 2.05826 R15 2.06058 0.00031 -0.00072 0.00148 0.00076 2.06133 R16 2.05728 0.00024 -0.00069 0.00138 0.00069 2.05798 R17 2.05605 0.00071 -0.00014 0.00147 0.00134 2.05739 R18 2.05585 0.00021 -0.00064 0.00122 0.00058 2.05644 R19 2.05693 0.00024 -0.00067 0.00132 0.00065 2.05758 R20 2.68426 -0.00037 0.00277 -0.00107 0.00170 2.68596 R21 1.82805 0.00142 -0.00021 0.00194 0.00174 1.82978 R22 2.45265 0.00111 0.00133 0.00146 0.00279 2.45543 A1 1.90278 0.00017 0.00062 -0.00042 0.00020 1.90298 A2 1.89525 0.00010 0.00138 -0.00080 0.00058 1.89584 A3 1.94010 -0.00010 -0.00119 0.00069 -0.00049 1.93960 A4 1.88889 0.00029 0.00139 0.00001 0.00139 1.89028 A5 1.92881 -0.00037 -0.00178 0.00011 -0.00167 1.92714 A6 1.90700 -0.00006 -0.00031 0.00038 0.00007 1.90707 A7 1.96518 -0.00022 -0.00191 0.00039 -0.00152 1.96367 A8 1.94666 0.00051 0.00059 0.00029 0.00088 1.94754 A9 1.78898 -0.00020 0.00025 0.00047 0.00072 1.78970 A10 1.92777 -0.00083 -0.00209 -0.00155 -0.00365 1.92412 A11 1.91325 0.00059 0.00246 -0.00178 0.00068 1.91393 A12 1.91715 0.00023 0.00104 0.00238 0.00343 1.92058 A13 1.89818 0.00033 0.00227 -0.00097 0.00130 1.89948 A14 2.02525 -0.00178 -0.00517 -0.00081 -0.00597 2.01928 A15 1.91404 0.00129 0.00079 0.00049 0.00130 1.91534 A16 1.92864 0.00065 0.00246 -0.00018 0.00227 1.93091 A17 1.84636 0.00015 0.00331 0.00119 0.00450 1.85086 A18 1.84265 -0.00047 -0.00309 0.00054 -0.00255 1.84010 A19 1.89477 -0.00043 -0.00197 -0.00109 -0.00307 1.89170 A20 1.89864 0.00007 0.00007 0.00020 0.00027 1.89892 A21 1.96916 -0.00023 -0.00128 0.00048 -0.00079 1.96837 A22 1.86288 -0.00002 0.00096 -0.00055 0.00041 1.86330 A23 1.91448 0.00045 0.00100 0.00061 0.00161 1.91609 A24 1.92067 0.00017 0.00129 0.00027 0.00156 1.92223 A25 1.94096 -0.00001 -0.00051 0.00056 0.00005 1.94101 A26 1.93586 0.00010 -0.00023 0.00074 0.00051 1.93637 A27 1.93363 -0.00033 -0.00168 0.00008 -0.00160 1.93203 A28 1.88451 0.00000 0.00079 -0.00041 0.00038 1.88489 A29 1.88357 0.00015 0.00104 -0.00060 0.00044 1.88401 A30 1.88312 0.00010 0.00070 -0.00043 0.00027 1.88339 A31 1.94633 -0.00041 -0.00141 0.00004 -0.00136 1.94497 A32 1.93998 0.00009 -0.00161 0.00158 -0.00002 1.93996 A33 1.89651 -0.00023 -0.00036 -0.00026 -0.00062 1.89589 A34 1.90200 0.00012 0.00081 -0.00064 0.00017 1.90217 A35 1.88782 0.00036 0.00158 -0.00008 0.00150 1.88932 A36 1.88963 0.00009 0.00113 -0.00071 0.00042 1.89005 A37 1.93475 -0.00245 -0.00614 -0.00151 -0.00765 1.92710 A38 1.76285 -0.00271 -0.01006 -0.00148 -0.01153 1.75131 A39 1.98753 -0.00177 -0.00662 -0.00013 -0.00675 1.98079 D1 0.93178 0.00044 0.00415 0.00250 0.00665 0.93843 D2 3.11047 -0.00043 0.00037 0.00096 0.00133 3.11180 D3 -1.12246 -0.00004 0.00200 0.00413 0.00614 -1.11632 D4 -1.18347 0.00054 0.00536 0.00249 0.00785 -1.17562 D5 0.99522 -0.00032 0.00158 0.00095 0.00253 0.99775 D6 3.04548 0.00006 0.00321 0.00413 0.00734 3.05282 D7 3.02315 0.00045 0.00492 0.00219 0.00711 3.03026 D8 -1.08134 -0.00041 0.00114 0.00065 0.00179 -1.07955 D9 0.96892 -0.00002 0.00277 0.00382 0.00660 0.97552 D10 -3.12432 -0.00021 0.01733 0.00652 0.02385 -3.10046 D11 0.97227 0.00001 0.01606 0.00820 0.02426 0.99653 D12 -1.11288 0.00085 0.02300 0.00768 0.03067 -1.08221 D13 0.96987 -0.00008 0.01959 0.00705 0.02665 0.99652 D14 -1.21672 0.00013 0.01832 0.00873 0.02705 -1.18967 D15 2.98131 0.00098 0.02526 0.00821 0.03347 3.01478 D16 -1.14498 -0.00022 0.01804 0.00624 0.02428 -1.12069 D17 2.95162 -0.00001 0.01677 0.00791 0.02469 2.97630 D18 0.86646 0.00084 0.02371 0.00739 0.03110 0.89757 D19 -0.99355 0.00013 -0.00983 0.00310 -0.00673 -1.00028 D20 -3.11981 0.00020 -0.00876 0.00278 -0.00599 -3.12580 D21 1.08571 0.00018 -0.00897 0.00286 -0.00610 1.07960 D22 1.20589 -0.00040 -0.01346 0.00264 -0.01082 1.19507 D23 -0.92037 -0.00033 -0.01240 0.00232 -0.01007 -0.93045 D24 -2.99804 -0.00035 -0.01260 0.00241 -0.01019 -3.00823 D25 -2.96478 -0.00005 -0.01107 0.00098 -0.01010 -2.97487 D26 1.19215 0.00003 -0.01001 0.00066 -0.00935 1.18280 D27 -0.88552 0.00001 -0.01021 0.00074 -0.00947 -0.89498 D28 -3.12538 -0.00026 -0.00335 -0.01469 -0.01804 3.13976 D29 1.06701 -0.00017 -0.00241 -0.01458 -0.01698 1.05003 D30 -1.05422 0.00033 -0.00206 -0.01303 -0.01509 -1.06931 D31 0.84106 -0.00033 0.00349 -0.00413 -0.00063 0.84043 D32 -1.17984 -0.00011 0.00338 -0.00300 0.00039 -1.17945 D33 2.96689 -0.00022 0.00254 -0.00381 -0.00126 2.96563 D34 -1.32992 0.00008 0.00240 -0.00202 0.00038 -1.32954 D35 2.93236 0.00030 0.00229 -0.00089 0.00140 2.93377 D36 0.79591 0.00019 0.00145 -0.00170 -0.00025 0.79566 D37 2.96461 -0.00015 -0.00096 -0.00361 -0.00458 2.96003 D38 0.94371 0.00007 -0.00107 -0.00248 -0.00356 0.94015 D39 -1.19274 -0.00004 -0.00191 -0.00329 -0.00521 -1.19796 D40 -1.47053 -0.00117 -0.01037 -0.00606 -0.01643 -1.48696 D41 0.57369 -0.00006 -0.00547 -0.00630 -0.01177 0.56192 D42 2.61875 0.00052 -0.00260 -0.00571 -0.00831 2.61044 D43 1.03730 0.00018 0.00330 -0.00124 0.00206 1.03936 D44 -1.06019 0.00012 0.00279 -0.00159 0.00120 -1.05899 D45 3.13211 0.00014 0.00316 -0.00158 0.00158 3.13369 D46 -3.13121 -0.00021 0.00063 -0.00188 -0.00125 -3.13246 D47 1.05448 -0.00027 0.00012 -0.00223 -0.00211 1.05238 D48 -1.03640 -0.00025 0.00049 -0.00222 -0.00173 -1.03813 D49 -1.08675 0.00013 0.00316 -0.00203 0.00113 -1.08562 D50 3.09894 0.00007 0.00265 -0.00238 0.00027 3.09921 D51 1.00806 0.00009 0.00302 -0.00237 0.00065 1.00871 D52 -1.65261 -0.00050 -0.01699 -0.01656 -0.03355 -1.68616 Item Value Threshold Converged? Maximum Force 0.002709 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.058563 0.001800 NO RMS Displacement 0.019385 0.001200 NO Predicted change in Energy=-1.195075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597500 -0.480114 2.291588 2 6 0 -0.860575 -1.224662 1.542488 3 1 0 -0.180068 -2.070029 1.627915 4 1 0 -1.870727 -1.577346 1.742696 5 6 0 -0.802790 -0.635928 0.139463 6 6 0 0.556435 0.030072 -0.166707 7 1 0 0.517761 0.465882 -1.164979 8 6 0 1.775680 -0.863652 -0.019751 9 1 0 1.580203 -1.800125 -0.541194 10 1 0 1.904718 -1.111824 1.035040 11 6 0 3.045609 -0.223840 -0.567243 12 1 0 3.268277 0.711158 -0.054878 13 1 0 2.946295 -0.009245 -1.632114 14 1 0 3.898291 -0.888782 -0.437698 15 6 0 -1.129124 -1.682042 -0.922094 16 1 0 -0.456624 -2.535928 -0.859276 17 1 0 -1.070294 -1.257889 -1.922520 18 1 0 -2.145945 -2.036211 -0.760315 19 8 0 -1.827661 0.358814 0.177950 20 8 0 -1.917310 1.026964 -1.073360 21 1 0 -1.378002 1.810250 -0.891220 22 8 0 0.777489 1.140937 0.749327 23 8 0 0.235298 2.253736 0.354308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088445 0.000000 3 H 1.772722 1.088592 0.000000 4 H 1.768137 1.088520 1.764720 0.000000 5 C 2.167503 1.522638 2.158684 2.144088 0.000000 6 C 2.763163 2.550221 2.858938 3.481484 1.544276 7 H 3.753208 3.476799 3.836413 4.281849 2.158566 8 C 3.334872 3.085573 2.827560 4.112404 2.593399 9 H 3.809131 3.260413 2.806499 4.144238 2.738121 10 H 2.870377 2.813731 2.369807 3.869298 2.891217 11 C 4.637977 4.550921 4.316494 5.598049 3.934390 12 H 4.676458 4.831811 4.738974 5.905750 4.292552 13 H 5.308073 5.103685 4.964752 6.087034 4.193668 14 H 5.275238 5.165342 4.721769 6.205627 4.743123 15 C 3.472033 2.521008 2.748414 2.768039 1.525697 16 H 3.764859 2.766056 2.545518 3.112688 2.174237 17 H 4.311286 3.471509 3.749355 3.765177 2.170292 18 H 3.759420 2.759292 3.093454 2.559564 2.138798 19 O 2.585453 2.303175 3.273566 2.489780 1.428759 20 O 3.916129 3.609595 4.461643 3.835985 2.340578 21 H 3.998152 3.924457 4.778875 4.319271 2.716057 22 O 2.626208 2.984698 3.463976 3.922868 2.454887 23 O 3.452614 3.835618 4.526538 4.586955 3.077978 6 7 8 9 10 6 C 0.000000 7 H 1.089941 0.000000 8 C 1.518848 2.159066 0.000000 9 H 2.130249 2.579278 1.089539 0.000000 10 H 2.136818 3.041856 1.091249 1.750309 0.000000 11 C 2.533947 2.687567 1.523754 2.152386 2.158115 12 H 2.798298 2.976209 2.170048 3.064741 2.523981 13 H 2.803639 2.518280 2.167963 2.502711 3.068269 14 H 3.476453 3.713762 2.163512 2.492947 2.488581 15 C 2.518542 2.717499 3.149900 2.738518 3.655095 16 H 2.844344 3.170763 2.912815 2.188892 3.345511 17 H 2.718082 2.463163 3.446088 3.037634 4.197523 18 H 3.453223 3.676894 4.159624 3.740044 4.526109 19 O 2.431208 2.704797 3.810194 4.097771 4.102199 20 O 2.816954 2.500556 4.280502 4.528602 4.860830 21 H 2.726903 2.340126 4.225509 4.680631 4.798463 22 O 1.456710 2.046394 2.367751 3.310534 2.535194 23 O 2.306354 2.363142 3.497257 4.363998 3.818030 11 12 13 14 15 11 C 0.000000 12 H 1.089183 0.000000 13 H 1.090809 1.763612 0.000000 14 H 1.089034 1.761612 1.762530 0.000000 15 C 4.436289 5.081004 4.462221 5.112612 0.000000 16 H 4.206741 5.006547 4.308278 4.675051 1.088725 17 H 4.454962 5.117463 4.216211 5.198824 1.088219 18 H 5.502199 6.112240 5.549732 6.160638 1.088822 19 O 4.964228 5.113408 5.118833 5.892541 2.421393 20 O 5.143076 5.294087 5.004057 6.155921 2.825391 21 H 4.879633 4.847203 4.749634 5.943881 3.501286 22 O 2.956406 2.652448 3.420219 3.907453 3.794474 23 O 3.858171 3.427235 4.051722 4.890829 4.356742 16 17 18 19 20 16 H 0.000000 17 H 1.772135 0.000000 18 H 1.764459 1.764520 0.000000 19 O 3.366766 2.756684 2.591870 0.000000 20 O 3.856635 2.580516 3.087606 1.421351 0.000000 21 H 4.442884 3.251421 3.924555 1.857952 0.968280 22 O 4.198806 4.038247 4.573812 2.779388 3.255323 23 O 4.989231 4.384065 5.031535 2.806712 2.859533 21 22 23 21 H 0.000000 22 O 2.790254 0.000000 23 O 2.085847 1.299359 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.600511 -0.472649 2.290550 2 6 0 -0.863228 -1.218911 1.543030 3 1 0 -0.183116 -2.064325 1.631087 4 1 0 -1.873685 -1.570727 1.743225 5 6 0 -0.804017 -0.633598 0.138633 6 6 0 0.555723 0.031144 -0.167983 7 1 0 0.518070 0.464549 -1.167341 8 6 0 1.774502 -0.862683 -0.017818 9 1 0 1.579115 -1.800342 -0.537159 10 1 0 1.902541 -1.108348 1.037682 11 6 0 3.045142 -0.224679 -0.565768 12 1 0 3.267727 0.711473 -0.055478 13 1 0 2.946822 -0.012626 -1.631241 14 1 0 3.897460 -0.889628 -0.433882 15 6 0 -1.129839 -1.682157 -0.920667 16 1 0 -0.457719 -2.536142 -0.855205 17 1 0 -1.069991 -1.260450 -1.922067 18 1 0 -2.146933 -2.035548 -0.758903 19 8 0 -1.828542 0.361622 0.173832 20 8 0 -1.916865 1.026773 -1.079169 21 1 0 -1.377416 1.810294 -0.898464 22 8 0 0.776415 1.144141 0.745547 23 8 0 0.234986 2.256185 0.347369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6263764 1.1084545 0.8775433 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4928268501 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4765190667 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005219 0.001169 0.002247 Ang= 0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185952164 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006091 0.000028703 -0.000041095 2 6 0.000064331 0.000031934 -0.000180885 3 1 0.000052510 -0.000029389 -0.000029095 4 1 -0.000050015 -0.000011783 -0.000002378 5 6 0.000115524 0.000021494 0.000159366 6 6 0.000196141 0.000050425 -0.000193395 7 1 -0.000049326 -0.000096176 0.000072454 8 6 0.000013241 0.000039813 0.000043624 9 1 -0.000037541 0.000013699 -0.000027922 10 1 0.000019847 -0.000011205 0.000045710 11 6 -0.000127761 -0.000012739 0.000023913 12 1 -0.000011116 0.000028483 0.000030182 13 1 -0.000020312 -0.000006704 -0.000011497 14 1 0.000005352 -0.000036577 0.000025143 15 6 -0.000030355 0.000111042 0.000087718 16 1 0.000039920 0.000014546 0.000044791 17 1 0.000014492 0.000058526 -0.000052413 18 1 -0.000052496 0.000019228 0.000013703 19 8 0.000044014 -0.000089027 0.000229522 20 8 -0.000382888 -0.000055055 -0.000324633 21 1 0.000251942 0.000116469 0.000024205 22 8 0.000211610 -0.000446206 0.000204480 23 8 -0.000261026 0.000260501 -0.000141496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446206 RMS 0.000125316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377403 RMS 0.000086454 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.12D-04 DEPred=-1.20D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.0607D-01 3.1159D-01 Trust test= 9.35D-01 RLast= 1.04D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00298 0.00313 0.00329 0.00373 0.00486 Eigenvalues --- 0.00817 0.01486 0.03494 0.03519 0.03839 Eigenvalues --- 0.04610 0.04819 0.05395 0.05470 0.05517 Eigenvalues --- 0.05524 0.05548 0.05737 0.05754 0.06068 Eigenvalues --- 0.07286 0.08299 0.08605 0.12212 0.15716 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16048 0.16094 0.16691 Eigenvalues --- 0.17301 0.18530 0.21361 0.21937 0.26949 Eigenvalues --- 0.27282 0.29075 0.29135 0.29423 0.30996 Eigenvalues --- 0.32125 0.34016 0.34055 0.34178 0.34188 Eigenvalues --- 0.34245 0.34275 0.34285 0.34302 0.34337 Eigenvalues --- 0.34373 0.34424 0.34990 0.37310 0.39456 Eigenvalues --- 0.41665 0.51804 0.59105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.30573904D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74307 0.12415 0.13278 Iteration 1 RMS(Cart)= 0.00414226 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 -0.00001 -0.00037 0.00042 0.00005 2.05692 R2 2.05714 0.00005 -0.00031 0.00052 0.00021 2.05736 R3 2.05700 0.00005 -0.00036 0.00053 0.00017 2.05718 R4 2.87737 -0.00024 -0.00063 -0.00001 -0.00064 2.87673 R5 2.91826 -0.00016 -0.00076 0.00031 -0.00046 2.91780 R6 2.88315 -0.00020 -0.00081 0.00026 -0.00055 2.88260 R7 2.69996 0.00004 -0.00018 0.00055 0.00038 2.70034 R8 2.05969 -0.00010 -0.00050 0.00034 -0.00015 2.05954 R9 2.87021 -0.00013 -0.00053 0.00005 -0.00047 2.86973 R10 2.75278 -0.00011 0.00000 -0.00007 -0.00007 2.75272 R11 2.05893 0.00001 -0.00038 0.00051 0.00013 2.05906 R12 2.06216 0.00005 -0.00039 0.00058 0.00018 2.06235 R13 2.87948 -0.00016 -0.00066 0.00031 -0.00035 2.87913 R14 2.05826 0.00004 -0.00038 0.00054 0.00015 2.05841 R15 2.06133 0.00001 -0.00039 0.00050 0.00011 2.06144 R16 2.05798 0.00003 -0.00036 0.00050 0.00013 2.05811 R17 2.05739 0.00002 -0.00038 0.00055 0.00017 2.05756 R18 2.05644 0.00007 -0.00032 0.00052 0.00020 2.05664 R19 2.05758 0.00004 -0.00035 0.00051 0.00016 2.05774 R20 2.68596 0.00030 0.00031 0.00069 0.00100 2.68697 R21 1.82978 0.00023 -0.00050 0.00116 0.00066 1.83044 R22 2.45543 0.00038 -0.00036 0.00113 0.00077 2.45620 A1 1.90298 0.00005 0.00012 0.00005 0.00016 1.90314 A2 1.89584 0.00003 0.00022 -0.00009 0.00014 1.89597 A3 1.93960 -0.00006 -0.00019 -0.00017 -0.00036 1.93924 A4 1.89028 0.00003 0.00002 0.00025 0.00027 1.89055 A5 1.92714 -0.00004 -0.00005 -0.00017 -0.00022 1.92692 A6 1.90707 0.00001 -0.00010 0.00013 0.00003 1.90711 A7 1.96367 -0.00012 -0.00013 -0.00066 -0.00079 1.96288 A8 1.94754 0.00002 -0.00007 -0.00005 -0.00012 1.94742 A9 1.78970 0.00007 -0.00012 0.00045 0.00033 1.79003 A10 1.92412 0.00007 0.00037 -0.00055 -0.00018 1.92394 A11 1.91393 0.00004 0.00049 0.00047 0.00096 1.91489 A12 1.92058 -0.00009 -0.00060 0.00047 -0.00013 1.92045 A13 1.89948 -0.00002 0.00028 -0.00017 0.00011 1.89959 A14 2.01928 0.00003 0.00014 -0.00064 -0.00050 2.01878 A15 1.91534 -0.00014 -0.00012 -0.00076 -0.00088 1.91446 A16 1.93091 0.00003 0.00008 0.00067 0.00075 1.93166 A17 1.85086 0.00006 -0.00026 0.00116 0.00090 1.85176 A18 1.84010 0.00004 -0.00018 -0.00011 -0.00029 1.83981 A19 1.89170 -0.00001 0.00025 -0.00065 -0.00039 1.89131 A20 1.89892 0.00004 -0.00005 0.00020 0.00014 1.89906 A21 1.96837 -0.00008 -0.00014 -0.00020 -0.00035 1.96803 A22 1.86330 0.00000 0.00015 0.00007 0.00023 1.86352 A23 1.91609 0.00005 -0.00014 0.00047 0.00033 1.91642 A24 1.92223 0.00000 -0.00005 0.00011 0.00006 1.92229 A25 1.94101 -0.00002 -0.00015 0.00005 -0.00010 1.94091 A26 1.93637 -0.00002 -0.00019 0.00017 -0.00002 1.93635 A27 1.93203 -0.00003 -0.00004 -0.00022 -0.00026 1.93177 A28 1.88489 0.00002 0.00012 0.00001 0.00013 1.88502 A29 1.88401 0.00003 0.00017 -0.00005 0.00011 1.88413 A30 1.88339 0.00003 0.00012 0.00004 0.00016 1.88355 A31 1.94497 -0.00008 -0.00003 -0.00041 -0.00044 1.94452 A32 1.93996 -0.00003 -0.00043 0.00028 -0.00015 1.93982 A33 1.89589 -0.00002 0.00006 -0.00015 -0.00009 1.89580 A34 1.90217 0.00005 0.00018 0.00003 0.00020 1.90237 A35 1.88932 0.00005 0.00004 0.00033 0.00037 1.88968 A36 1.89005 0.00002 0.00020 -0.00006 0.00014 1.89020 A37 1.92710 0.00002 0.00031 0.00010 0.00041 1.92751 A38 1.75131 -0.00004 0.00025 -0.00101 -0.00077 1.75054 A39 1.98079 -0.00022 -0.00006 -0.00117 -0.00123 1.97955 D1 0.93843 0.00000 -0.00059 0.00262 0.00204 0.94046 D2 3.11180 0.00003 -0.00024 0.00134 0.00110 3.11290 D3 -1.11632 -0.00003 -0.00104 0.00212 0.00108 -1.11524 D4 -1.17562 0.00002 -0.00057 0.00279 0.00222 -1.17340 D5 0.99775 0.00004 -0.00022 0.00151 0.00129 0.99904 D6 3.05282 -0.00002 -0.00102 0.00228 0.00127 3.05409 D7 3.03026 0.00000 -0.00050 0.00250 0.00200 3.03226 D8 -1.07955 0.00003 -0.00015 0.00121 0.00106 -1.07849 D9 0.97552 -0.00003 -0.00095 0.00199 0.00104 0.97656 D10 -3.10046 0.00000 -0.00144 -0.00394 -0.00538 -3.10584 D11 0.99653 -0.00005 -0.00189 -0.00421 -0.00610 0.99043 D12 -1.08221 -0.00002 -0.00166 -0.00306 -0.00473 -1.08693 D13 0.99652 0.00000 -0.00155 -0.00295 -0.00450 0.99202 D14 -1.18967 -0.00005 -0.00200 -0.00322 -0.00522 -1.19489 D15 3.01478 -0.00001 -0.00177 -0.00208 -0.00385 3.01093 D16 -1.12069 0.00004 -0.00136 -0.00348 -0.00484 -1.12554 D17 2.97630 -0.00002 -0.00181 -0.00376 -0.00556 2.97074 D18 0.89757 0.00002 -0.00158 -0.00261 -0.00419 0.89338 D19 -1.00028 0.00004 -0.00093 0.00158 0.00065 -0.99963 D20 -3.12580 0.00005 -0.00083 0.00164 0.00081 -3.12499 D21 1.07960 0.00005 -0.00086 0.00164 0.00078 1.08038 D22 1.19507 -0.00004 -0.00086 0.00026 -0.00060 1.19447 D23 -0.93045 -0.00003 -0.00076 0.00032 -0.00044 -0.93089 D24 -3.00823 -0.00004 -0.00079 0.00032 -0.00047 -3.00870 D25 -2.97487 0.00000 -0.00040 0.00079 0.00039 -2.97448 D26 1.18280 0.00001 -0.00030 0.00085 0.00055 1.18335 D27 -0.89498 0.00001 -0.00033 0.00085 0.00052 -0.89446 D28 3.13976 0.00010 0.00373 0.00250 0.00623 -3.13719 D29 1.05003 0.00019 0.00371 0.00281 0.00652 1.05655 D30 -1.06931 0.00013 0.00332 0.00289 0.00622 -1.06310 D31 0.84043 0.00006 0.00111 0.00091 0.00202 0.84244 D32 -1.17945 0.00005 0.00081 0.00107 0.00188 -1.17757 D33 2.96563 0.00007 0.00101 0.00092 0.00194 2.96756 D34 -1.32954 0.00004 0.00055 0.00108 0.00163 -1.32791 D35 2.93377 0.00002 0.00026 0.00124 0.00150 2.93526 D36 0.79566 0.00005 0.00046 0.00110 0.00155 0.79721 D37 2.96003 -0.00007 0.00092 -0.00054 0.00038 2.96041 D38 0.94015 -0.00009 0.00062 -0.00038 0.00024 0.94039 D39 -1.19796 -0.00007 0.00082 -0.00052 0.00030 -1.19766 D40 -1.48696 0.00008 0.00142 0.00475 0.00617 -1.48079 D41 0.56192 0.00002 0.00155 0.00480 0.00634 0.56826 D42 2.61044 0.00010 0.00143 0.00604 0.00748 2.61792 D43 1.03936 0.00001 0.00036 -0.00075 -0.00039 1.03897 D44 -1.05899 0.00001 0.00045 -0.00091 -0.00047 -1.05946 D45 3.13369 0.00000 0.00045 -0.00093 -0.00049 3.13320 D46 -3.13246 -0.00002 0.00049 -0.00138 -0.00089 -3.13335 D47 1.05238 -0.00002 0.00057 -0.00154 -0.00097 1.05141 D48 -1.03813 -0.00002 0.00058 -0.00156 -0.00099 -1.03911 D49 -1.08562 0.00001 0.00056 -0.00094 -0.00038 -1.08600 D50 3.09921 0.00001 0.00065 -0.00110 -0.00046 3.09876 D51 1.00871 0.00000 0.00065 -0.00112 -0.00048 1.00823 D52 -1.68616 0.00025 0.00403 0.00219 0.00622 -1.67994 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.014359 0.001800 NO RMS Displacement 0.004144 0.001200 NO Predicted change in Energy=-4.939889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.592182 -0.482029 2.290732 2 6 0 -0.856347 -1.225720 1.541123 3 1 0 -0.174752 -2.070666 1.623426 4 1 0 -1.865890 -1.579533 1.742905 5 6 0 -0.801996 -0.634561 0.139350 6 6 0 0.557264 0.030091 -0.168375 7 1 0 0.518936 0.463325 -1.167691 8 6 0 1.775634 -0.863809 -0.017864 9 1 0 1.580218 -1.800970 -0.538241 10 1 0 1.902957 -1.110292 1.037632 11 6 0 3.046357 -0.225187 -0.564394 12 1 0 3.268104 0.710875 -0.053401 13 1 0 2.948862 -0.012769 -1.629927 14 1 0 3.898706 -0.890085 -0.431865 15 6 0 -1.131269 -1.678568 -0.922957 16 1 0 -0.458961 -2.532890 -0.862545 17 1 0 -1.074071 -1.252731 -1.922879 18 1 0 -2.148128 -2.032145 -0.759559 19 8 0 -1.826572 0.360608 0.181823 20 8 0 -1.924909 1.025774 -1.071026 21 1 0 -1.379201 1.806637 -0.895818 22 8 0 0.777869 1.142440 0.745909 23 8 0 0.228805 2.252406 0.351067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088473 0.000000 3 H 1.772939 1.088705 0.000000 4 H 1.768321 1.088611 1.765059 0.000000 5 C 2.166964 1.522298 2.158312 2.143882 0.000000 6 C 2.762372 2.549067 2.856497 3.480740 1.544035 7 H 3.753527 3.475910 3.833099 4.281616 2.158372 8 C 3.328953 3.080382 2.820345 4.107708 2.592576 9 H 3.802895 3.254461 2.797402 4.138638 2.737623 10 H 2.861939 2.807239 2.362699 3.862875 2.889637 11 C 4.632135 4.545918 4.309047 5.593572 3.933530 12 H 4.671165 4.827422 4.733072 5.901743 4.291044 13 H 5.303844 5.099650 4.957440 6.083796 4.193555 14 H 5.267553 5.159056 4.712860 6.199639 4.742169 15 C 3.471328 2.520385 2.748223 2.767001 1.525407 16 H 3.763899 2.764820 2.544499 3.110741 2.173734 17 H 4.310536 3.470943 3.748876 3.764539 2.170011 18 H 3.758737 2.759014 3.094239 2.558680 2.138539 19 O 2.584812 2.303361 3.273809 2.490516 1.428959 20 O 3.918041 3.610315 4.462181 3.835272 2.341507 21 H 4.001436 3.925207 4.778155 4.320401 2.713703 22 O 2.627245 2.985165 3.464329 3.923340 2.453898 23 O 3.451587 3.832904 4.524457 4.583526 3.072776 6 7 8 9 10 6 C 0.000000 7 H 1.089860 0.000000 8 C 1.518597 2.159324 0.000000 9 H 2.129793 2.578674 1.089610 0.000000 10 H 2.136777 3.042242 1.091347 1.750592 0.000000 11 C 2.533295 2.688099 1.523571 2.152519 2.158069 12 H 2.797381 2.976717 2.169875 3.064864 2.524010 13 H 2.803161 2.518903 2.167828 2.502524 3.068280 14 H 3.475828 3.714297 2.163219 2.493273 2.488157 15 C 2.517946 2.714917 3.151684 2.741377 3.656962 16 H 2.843142 3.166497 2.914230 2.190692 3.348599 17 H 2.717567 2.460250 3.449806 3.043524 4.200906 18 H 3.452747 3.675211 4.160653 3.742056 4.526698 19 O 2.431986 2.707978 3.809851 4.098430 4.099432 20 O 2.822649 2.509595 4.286454 4.534341 4.864337 21 H 2.726753 2.341222 4.225526 4.679833 4.797839 22 O 1.456675 2.046975 2.367260 3.310055 2.534902 23 O 2.305729 2.364658 3.498512 4.364291 3.818625 11 12 13 14 15 11 C 0.000000 12 H 1.089265 0.000000 13 H 1.090865 1.763805 0.000000 14 H 1.089106 1.761808 1.762736 0.000000 15 C 4.437729 5.081342 4.463424 5.115028 0.000000 16 H 4.207332 5.006769 4.307336 4.676917 1.088812 17 H 4.458616 5.119099 4.219872 5.204147 1.088326 18 H 5.503259 6.112150 5.551101 6.162457 1.088907 19 O 4.964417 5.112117 5.121193 5.892338 2.421203 20 O 5.151219 5.301141 5.014437 6.163889 2.822278 21 H 4.880954 4.848484 4.751977 5.945070 3.494117 22 O 2.955222 2.650738 3.419403 3.906140 3.793152 23 O 3.862011 3.431799 4.056361 4.894527 4.350344 16 17 18 19 20 16 H 0.000000 17 H 1.772421 0.000000 18 H 1.764833 1.764766 0.000000 19 O 3.366510 2.756609 2.591306 0.000000 20 O 3.854419 2.577045 3.081835 1.421881 0.000000 21 H 4.436151 3.241556 3.917405 1.858077 0.968629 22 O 4.198204 4.035957 4.572295 2.777150 3.258814 23 O 4.984469 4.376562 5.024010 2.798592 2.857527 21 22 23 21 H 0.000000 22 O 2.790945 0.000000 23 O 2.083054 1.299768 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.590656 -0.479349 2.289708 2 6 0 -0.852852 -1.224692 1.541048 3 1 0 -0.168920 -2.067653 1.624319 4 1 0 -1.861393 -1.581037 1.743380 5 6 0 -0.800282 -0.635118 0.138540 6 6 0 0.557107 0.032898 -0.170158 7 1 0 0.517476 0.464790 -1.170004 8 6 0 1.777954 -0.857453 -0.018679 9 1 0 1.585065 -1.795791 -0.537876 10 1 0 1.906070 -1.102279 1.037107 11 6 0 3.046851 -0.216006 -0.566140 12 1 0 3.266072 0.721295 -0.056329 13 1 0 2.948656 -0.005175 -1.631923 14 1 0 3.901044 -0.878387 -0.432884 15 6 0 -1.126790 -1.681341 -0.922440 16 1 0 -0.452123 -2.533730 -0.861047 17 1 0 -1.070875 -1.256584 -1.922894 18 1 0 -2.142653 -2.037518 -0.758491 19 8 0 -1.827593 0.357275 0.179898 20 8 0 -1.927899 1.020617 -1.073762 21 1 0 -1.384327 1.803198 -0.899579 22 8 0 0.774743 1.146980 0.742726 23 8 0 0.222579 2.254939 0.346574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6289987 1.1080881 0.8773132 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.5650168376 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.5487034321 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000471 -0.000717 -0.001748 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185955078 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009142 -0.000008878 -0.000004409 2 6 -0.000051211 -0.000020966 -0.000014991 3 1 -0.000045056 0.000030510 0.000003239 4 1 0.000022860 0.000004673 0.000010636 5 6 -0.000154017 -0.000017136 0.000025296 6 6 0.000057526 0.000165574 0.000137996 7 1 0.000015279 0.000025397 0.000017129 8 6 0.000032760 -0.000017428 -0.000026457 9 1 0.000013025 0.000014588 0.000006453 10 1 0.000011286 0.000022969 -0.000050904 11 6 -0.000001156 -0.000028615 -0.000004786 12 1 -0.000010561 -0.000023845 -0.000004928 13 1 0.000002915 -0.000008538 0.000025779 14 1 -0.000006622 0.000016095 -0.000003765 15 6 -0.000033024 0.000007570 -0.000027342 16 1 -0.000013621 0.000030301 0.000013399 17 1 -0.000005717 -0.000020563 0.000021051 18 1 0.000013967 0.000003669 -0.000021207 19 8 0.000078557 -0.000111440 -0.000027662 20 8 0.000079971 0.000001965 0.000070191 21 1 -0.000008162 -0.000054346 -0.000005854 22 8 0.000007998 -0.000109402 -0.000155797 23 8 0.000002146 0.000097846 0.000016930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165574 RMS 0.000050460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222405 RMS 0.000044345 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -2.91D-06 DEPred=-4.94D-06 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.7838D-01 7.1886D-02 Trust test= 5.90D-01 RLast= 2.40D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00297 0.00312 0.00331 0.00373 0.00504 Eigenvalues --- 0.00883 0.01488 0.03427 0.03519 0.03956 Eigenvalues --- 0.04553 0.04819 0.05412 0.05470 0.05523 Eigenvalues --- 0.05527 0.05733 0.05750 0.05920 0.06142 Eigenvalues --- 0.07337 0.08335 0.08611 0.12198 0.15753 Eigenvalues --- 0.15900 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16043 0.16375 0.16943 Eigenvalues --- 0.17625 0.18518 0.21436 0.21956 0.26710 Eigenvalues --- 0.28006 0.29052 0.29195 0.29451 0.31073 Eigenvalues --- 0.33051 0.34023 0.34072 0.34171 0.34187 Eigenvalues --- 0.34247 0.34269 0.34294 0.34334 0.34356 Eigenvalues --- 0.34369 0.34557 0.35366 0.37307 0.40983 Eigenvalues --- 0.41817 0.51607 0.58661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.22164085D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75091 0.20211 0.02648 0.02050 Iteration 1 RMS(Cart)= 0.00125787 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 -0.00001 -0.00008 0.00004 -0.00004 2.05688 R2 2.05736 -0.00005 -0.00011 -0.00001 -0.00011 2.05724 R3 2.05718 -0.00002 -0.00010 0.00005 -0.00005 2.05713 R4 2.87673 0.00000 0.00007 -0.00016 -0.00008 2.87664 R5 2.91780 0.00019 0.00002 0.00049 0.00050 2.91831 R6 2.88260 0.00001 0.00002 -0.00007 -0.00005 2.88256 R7 2.70034 -0.00022 -0.00012 -0.00028 -0.00040 2.69994 R8 2.05954 -0.00001 -0.00005 0.00001 -0.00004 2.05949 R9 2.86973 0.00003 0.00006 -0.00002 0.00003 2.86977 R10 2.75272 -0.00010 0.00001 -0.00030 -0.00029 2.75242 R11 2.05906 -0.00002 -0.00010 0.00005 -0.00005 2.05901 R12 2.06235 -0.00005 -0.00011 -0.00001 -0.00012 2.06223 R13 2.87913 -0.00003 -0.00002 -0.00013 -0.00014 2.87899 R14 2.05841 -0.00002 -0.00010 0.00005 -0.00005 2.05836 R15 2.06144 -0.00003 -0.00009 0.00002 -0.00007 2.06137 R16 2.05811 -0.00002 -0.00009 0.00005 -0.00005 2.05806 R17 2.05756 -0.00003 -0.00011 0.00004 -0.00007 2.05749 R18 2.05664 -0.00003 -0.00010 0.00004 -0.00006 2.05657 R19 2.05774 -0.00002 -0.00010 0.00006 -0.00004 2.05769 R20 2.68697 -0.00009 -0.00021 0.00001 -0.00021 2.68676 R21 1.83044 -0.00005 -0.00025 0.00023 -0.00003 1.83042 R22 2.45620 0.00008 -0.00027 0.00033 0.00006 2.45627 A1 1.90314 0.00000 -0.00002 0.00005 0.00003 1.90317 A2 1.89597 -0.00001 0.00000 -0.00007 -0.00008 1.89590 A3 1.93924 0.00000 0.00006 -0.00010 -0.00003 1.93921 A4 1.89055 -0.00002 -0.00008 0.00001 -0.00007 1.89048 A5 1.92692 0.00001 0.00006 0.00002 0.00008 1.92700 A6 1.90711 0.00002 -0.00002 0.00009 0.00006 1.90717 A7 1.96288 0.00009 0.00019 0.00034 0.00052 1.96340 A8 1.94742 -0.00003 0.00001 -0.00001 0.00000 1.94742 A9 1.79003 -0.00002 -0.00011 -0.00004 -0.00014 1.78988 A10 1.92394 -0.00002 0.00013 -0.00018 -0.00005 1.92389 A11 1.91489 -0.00004 -0.00017 -0.00003 -0.00020 1.91469 A12 1.92045 0.00002 -0.00009 -0.00007 -0.00015 1.92030 A13 1.89959 -0.00001 0.00001 -0.00019 -0.00019 1.89940 A14 2.01878 0.00001 0.00019 -0.00002 0.00017 2.01895 A15 1.91446 0.00007 0.00019 0.00033 0.00052 1.91499 A16 1.93166 -0.00001 -0.00019 -0.00016 -0.00035 1.93131 A17 1.85176 -0.00003 -0.00030 -0.00004 -0.00033 1.85143 A18 1.83981 -0.00003 0.00006 0.00010 0.00016 1.83997 A19 1.89131 0.00001 0.00016 -0.00009 0.00007 1.89138 A20 1.89906 0.00000 -0.00005 0.00006 0.00001 1.89908 A21 1.96803 0.00001 0.00007 -0.00006 0.00001 1.96804 A22 1.86352 0.00001 -0.00004 0.00011 0.00007 1.86359 A23 1.91642 -0.00001 -0.00012 0.00008 -0.00004 1.91638 A24 1.92229 -0.00001 -0.00003 -0.00009 -0.00012 1.92217 A25 1.94091 -0.00002 0.00000 -0.00011 -0.00010 1.94080 A26 1.93635 0.00000 -0.00003 0.00002 -0.00001 1.93634 A27 1.93177 0.00002 0.00007 0.00003 0.00010 1.93187 A28 1.88502 0.00001 -0.00002 0.00003 0.00001 1.88504 A29 1.88413 0.00000 -0.00001 -0.00001 -0.00001 1.88411 A30 1.88355 -0.00001 -0.00002 0.00004 0.00002 1.88357 A31 1.94452 -0.00003 0.00012 -0.00034 -0.00022 1.94430 A32 1.93982 0.00002 -0.00003 0.00013 0.00010 1.93992 A33 1.89580 0.00003 0.00004 0.00009 0.00012 1.89592 A34 1.90237 0.00000 -0.00002 0.00004 0.00002 1.90239 A35 1.88968 0.00000 -0.00010 0.00012 0.00002 1.88970 A36 1.89020 -0.00002 -0.00001 -0.00003 -0.00004 1.89016 A37 1.92751 -0.00017 0.00000 -0.00020 -0.00020 1.92730 A38 1.75054 -0.00002 0.00031 -0.00027 0.00004 1.75058 A39 1.97955 0.00014 0.00035 -0.00002 0.00033 1.97988 D1 0.94046 -0.00001 -0.00065 0.00034 -0.00030 0.94016 D2 3.11290 0.00001 -0.00032 0.00035 0.00003 3.11292 D3 -1.11524 0.00001 -0.00047 0.00024 -0.00023 -1.11547 D4 -1.17340 -0.00001 -0.00070 0.00033 -0.00037 -1.17377 D5 0.99904 0.00000 -0.00037 0.00033 -0.00004 0.99900 D6 3.05409 0.00000 -0.00053 0.00023 -0.00030 3.05379 D7 3.03226 -0.00001 -0.00063 0.00025 -0.00038 3.03189 D8 -1.07849 0.00000 -0.00030 0.00026 -0.00005 -1.07853 D9 0.97656 0.00000 -0.00045 0.00015 -0.00030 0.97626 D10 -3.10584 0.00000 0.00094 0.00000 0.00094 -3.10491 D11 0.99043 0.00003 0.00105 0.00039 0.00144 0.99187 D12 -1.08693 0.00000 0.00070 0.00003 0.00072 -1.08621 D13 0.99202 -0.00001 0.00069 -0.00010 0.00059 0.99261 D14 -1.19489 0.00001 0.00079 0.00029 0.00109 -1.19381 D15 3.01093 -0.00001 0.00044 -0.00007 0.00037 3.01130 D16 -1.12554 0.00000 0.00082 0.00012 0.00094 -1.12460 D17 2.97074 0.00003 0.00093 0.00051 0.00144 2.97218 D18 0.89338 0.00000 0.00057 0.00015 0.00072 0.89410 D19 -0.99963 -0.00003 -0.00026 0.00064 0.00038 -0.99925 D20 -3.12499 -0.00003 -0.00029 0.00073 0.00044 -3.12455 D21 1.08038 -0.00003 -0.00028 0.00063 0.00035 1.08074 D22 1.19447 0.00004 0.00010 0.00093 0.00102 1.19549 D23 -0.93089 0.00005 0.00007 0.00102 0.00109 -0.92980 D24 -3.00870 0.00004 0.00007 0.00092 0.00100 -3.00771 D25 -2.97448 -0.00001 -0.00009 0.00073 0.00064 -2.97383 D26 1.18335 0.00000 -0.00011 0.00082 0.00071 1.18405 D27 -0.89446 -0.00001 -0.00011 0.00073 0.00061 -0.89385 D28 -3.13719 0.00001 -0.00084 -0.00025 -0.00110 -3.13828 D29 1.05655 -0.00006 -0.00093 -0.00060 -0.00153 1.05502 D30 -1.06310 -0.00002 -0.00093 -0.00032 -0.00124 -1.06434 D31 0.84244 -0.00003 -0.00033 -0.00081 -0.00113 0.84131 D32 -1.17757 -0.00004 -0.00035 -0.00091 -0.00126 -1.17883 D33 2.96756 -0.00003 -0.00032 -0.00081 -0.00112 2.96644 D34 -1.32791 -0.00001 -0.00032 -0.00039 -0.00072 -1.32863 D35 2.93526 -0.00002 -0.00034 -0.00050 -0.00084 2.93442 D36 0.79721 -0.00001 -0.00031 -0.00039 -0.00071 0.79650 D37 2.96041 0.00004 0.00008 -0.00033 -0.00025 2.96016 D38 0.94039 0.00003 0.00006 -0.00044 -0.00037 0.94002 D39 -1.19766 0.00004 0.00009 -0.00033 -0.00024 -1.19790 D40 -1.48079 0.00000 -0.00120 0.00105 -0.00014 -1.48093 D41 0.56826 0.00000 -0.00126 0.00098 -0.00028 0.56798 D42 2.61792 -0.00004 -0.00158 0.00083 -0.00076 2.61716 D43 1.03897 0.00000 0.00014 -0.00054 -0.00040 1.03857 D44 -1.05946 0.00000 0.00018 -0.00052 -0.00034 -1.05980 D45 3.13320 -0.00001 0.00018 -0.00060 -0.00042 3.13278 D46 -3.13335 0.00000 0.00031 -0.00064 -0.00034 -3.13368 D47 1.05141 0.00001 0.00035 -0.00062 -0.00028 1.05113 D48 -1.03911 0.00000 0.00035 -0.00070 -0.00036 -1.03947 D49 -1.08600 0.00000 0.00017 -0.00051 -0.00034 -1.08634 D50 3.09876 0.00000 0.00021 -0.00050 -0.00028 3.09847 D51 1.00823 -0.00001 0.00021 -0.00058 -0.00036 1.00787 D52 -1.67994 0.00004 -0.00068 0.00188 0.00120 -1.67874 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004760 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-5.035621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594187 -0.482050 2.291166 2 6 0 -0.857807 -1.225827 1.541478 3 1 0 -0.176498 -2.070852 1.624539 4 1 0 -1.867537 -1.579432 1.742539 5 6 0 -0.802195 -0.634892 0.139707 6 6 0 0.557230 0.030236 -0.167598 7 1 0 0.518753 0.463882 -1.166706 8 6 0 1.775829 -0.863555 -0.018116 9 1 0 1.580155 -1.800717 -0.538333 10 1 0 1.904123 -1.109950 1.037218 11 6 0 3.045985 -0.224823 -0.565623 12 1 0 3.267738 0.711405 -0.054998 13 1 0 2.947727 -0.012701 -1.631107 14 1 0 3.898625 -0.889383 -0.433474 15 6 0 -1.130725 -1.678983 -0.922712 16 1 0 -0.458747 -2.533436 -0.861187 17 1 0 -1.072221 -1.253519 -1.922681 18 1 0 -2.147866 -2.032200 -0.760444 19 8 0 -1.826786 0.359994 0.181258 20 8 0 -1.922961 1.025850 -1.071268 21 1 0 -1.376682 1.806069 -0.895053 22 8 0 0.778082 1.142374 0.746634 23 8 0 0.229403 2.252709 0.352186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088454 0.000000 3 H 1.772892 1.088645 0.000000 4 H 1.768236 1.088585 1.764945 0.000000 5 C 2.166888 1.522255 2.158288 2.143871 0.000000 6 C 2.762919 2.549699 2.857391 3.481258 1.544302 7 H 3.753705 3.476247 3.833967 4.281732 2.158454 8 C 3.330962 3.082144 2.822669 4.109319 2.592952 9 H 3.804302 3.255729 2.799432 4.139798 2.737605 10 H 2.864995 2.809975 2.365853 3.865658 2.890564 11 C 4.634465 4.547689 4.311500 5.595112 3.933718 12 H 4.673680 4.829257 4.735458 5.903400 4.291244 13 H 5.305626 5.100888 4.959435 6.084645 4.193425 14 H 5.270194 5.161131 4.715709 6.201599 4.742468 15 C 3.471244 2.520330 2.748199 2.767014 1.525383 16 H 3.763490 2.764396 2.544108 3.110338 2.173526 17 H 4.310474 3.470898 3.748749 3.764649 2.170036 18 H 3.758884 2.759227 3.094500 2.559005 2.138592 19 O 2.584580 2.303030 3.273458 2.490108 1.428745 20 O 3.917316 3.609853 4.461734 3.835111 2.341077 21 H 3.999973 3.924068 4.776956 4.319659 2.712757 22 O 2.628204 2.986015 3.465077 3.924202 2.454447 23 O 3.452079 3.833622 4.525132 4.584272 3.073692 6 7 8 9 10 6 C 0.000000 7 H 1.089838 0.000000 8 C 1.518615 2.159072 0.000000 9 H 2.129838 2.578728 1.089581 0.000000 10 H 2.136756 3.041953 1.091283 1.750564 0.000000 11 C 2.533255 2.687475 1.523496 2.152404 2.157869 12 H 2.797056 2.975581 2.169713 3.064687 2.523830 13 H 2.803244 2.518475 2.167726 2.502280 3.068065 14 H 3.475817 3.713824 2.163204 2.493357 2.487895 15 C 2.518098 2.715176 3.151392 2.740700 3.657242 16 H 2.843535 3.167454 2.914207 2.190487 3.348642 17 H 2.717251 2.460115 3.448308 3.041536 4.200027 18 H 3.452920 3.675096 4.160789 3.741799 4.527775 19 O 2.431867 2.707278 3.809943 4.098016 4.100376 20 O 2.821208 2.507366 4.284861 4.532695 4.863530 21 H 2.724480 2.338361 4.223060 4.677504 4.795885 22 O 1.456518 2.046576 2.367296 3.310022 2.534831 23 O 2.305870 2.364457 3.498523 4.364381 3.818565 11 12 13 14 15 11 C 0.000000 12 H 1.089236 0.000000 13 H 1.090829 1.763762 0.000000 14 H 1.089081 1.761756 1.762697 0.000000 15 C 4.437004 5.080685 4.462296 5.114409 0.000000 16 H 4.207161 5.006558 4.307081 4.676809 1.088775 17 H 4.456394 5.117070 4.217182 5.201888 1.088292 18 H 5.502786 6.111775 5.549909 6.162223 1.088884 19 O 4.964247 5.112092 5.120502 5.892298 2.420883 20 O 5.148814 5.298588 5.011548 6.161636 2.822379 21 H 4.877810 4.845061 4.748706 5.942001 3.493830 22 O 2.955440 2.650798 3.419825 3.906210 3.793457 23 O 3.861823 3.431166 4.056454 4.894200 4.351266 16 17 18 19 20 16 H 0.000000 17 H 1.772373 0.000000 18 H 1.764797 1.764696 0.000000 19 O 3.366030 2.756692 2.590847 0.000000 20 O 3.854423 2.577632 3.082023 1.421771 0.000000 21 H 4.435657 3.241881 3.917290 1.858002 0.968615 22 O 4.198382 4.035984 4.572787 2.777969 3.257911 23 O 4.985280 4.377543 5.024919 2.799911 2.857285 21 22 23 21 H 0.000000 22 O 2.789021 0.000000 23 O 2.081971 1.299801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594239 -0.478169 2.289910 2 6 0 -0.856173 -1.223599 1.541272 3 1 0 -0.173271 -2.067186 1.625862 4 1 0 -1.865291 -1.578834 1.742531 5 6 0 -0.801212 -0.634706 0.138617 6 6 0 0.557039 0.032559 -0.169244 7 1 0 0.518073 0.464599 -1.169028 8 6 0 1.777300 -0.858661 -0.017976 9 1 0 1.583604 -1.796993 -0.536823 10 1 0 1.905703 -1.103192 1.037778 11 6 0 3.046416 -0.218331 -0.566028 12 1 0 3.266195 0.719103 -0.056763 13 1 0 2.948117 -0.008031 -1.631869 14 1 0 3.900284 -0.881048 -0.432570 15 6 0 -1.127372 -1.681053 -0.922313 16 1 0 -0.453776 -2.534119 -0.859249 17 1 0 -1.069341 -1.257011 -1.922912 18 1 0 -2.143889 -2.035974 -0.759851 19 8 0 -1.827726 0.358273 0.178292 20 8 0 -1.924748 1.022022 -1.075285 21 1 0 -1.380028 1.803558 -0.900080 22 8 0 0.775441 1.146518 0.743358 23 8 0 0.224767 2.255192 0.347021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6284555 1.1082075 0.8774232 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.5658411105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.5495289515 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000261 0.000433 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) = -537.185955713 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001052 0.000000393 0.000005174 2 6 0.000016456 -0.000002243 -0.000007934 3 1 0.000000867 0.000002590 0.000004659 4 1 0.000002631 0.000001935 -0.000001063 5 6 -0.000073755 0.000012315 0.000011600 6 6 0.000017042 0.000079102 0.000043993 7 1 -0.000004217 -0.000008364 -0.000007909 8 6 -0.000003984 -0.000021054 0.000002592 9 1 -0.000001036 0.000002993 0.000003974 10 1 -0.000002975 -0.000004899 0.000001720 11 6 0.000006657 -0.000005709 -0.000004089 12 1 0.000003241 -0.000003013 0.000000330 13 1 0.000003562 -0.000002069 0.000002071 14 1 0.000001646 0.000002311 -0.000001055 15 6 0.000014428 -0.000014680 -0.000024458 16 1 -0.000005564 -0.000001143 -0.000003048 17 1 -0.000002211 -0.000006647 -0.000000083 18 1 0.000003234 0.000007196 -0.000003796 19 8 0.000029466 -0.000010056 0.000013672 20 8 0.000008886 0.000022568 0.000000246 21 1 -0.000006633 0.000002968 -0.000003730 22 8 0.000007905 -0.000082981 -0.000024398 23 8 -0.000014594 0.000028487 -0.000008467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082981 RMS 0.000019810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064960 RMS 0.000009957 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -6.35D-07 DEPred=-5.04D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.52D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00286 0.00311 0.00332 0.00372 0.00505 Eigenvalues --- 0.00876 0.01470 0.03461 0.03526 0.03927 Eigenvalues --- 0.04735 0.04826 0.05424 0.05471 0.05519 Eigenvalues --- 0.05527 0.05726 0.05750 0.06063 0.06432 Eigenvalues --- 0.07326 0.08425 0.08603 0.12192 0.15700 Eigenvalues --- 0.15915 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16100 0.16364 0.17001 Eigenvalues --- 0.17553 0.18531 0.21494 0.21948 0.26708 Eigenvalues --- 0.27326 0.29095 0.29249 0.29520 0.31102 Eigenvalues --- 0.32310 0.34022 0.34051 0.34168 0.34184 Eigenvalues --- 0.34246 0.34264 0.34292 0.34336 0.34355 Eigenvalues --- 0.34409 0.34459 0.35354 0.36735 0.40782 Eigenvalues --- 0.44000 0.51523 0.57801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.40424831D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98442 0.03249 -0.00232 -0.00574 -0.00885 Iteration 1 RMS(Cart)= 0.00030347 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00000 0.00002 -0.00001 0.00001 2.05689 R2 2.05724 0.00000 0.00002 -0.00003 -0.00001 2.05723 R3 2.05713 0.00000 0.00003 -0.00003 -0.00001 2.05712 R4 2.87664 0.00000 0.00004 -0.00005 -0.00001 2.87663 R5 2.91831 0.00001 0.00004 0.00006 0.00010 2.91841 R6 2.88256 0.00003 0.00005 0.00006 0.00011 2.88266 R7 2.69994 -0.00001 0.00002 -0.00012 -0.00009 2.69984 R8 2.05949 0.00000 0.00003 -0.00002 0.00001 2.05951 R9 2.86977 0.00002 0.00003 0.00002 0.00006 2.86982 R10 2.75242 -0.00006 0.00000 -0.00022 -0.00022 2.75220 R11 2.05901 -0.00001 0.00003 -0.00004 -0.00002 2.05899 R12 2.06223 0.00000 0.00003 -0.00003 0.00000 2.06223 R13 2.87899 0.00001 0.00004 -0.00001 0.00003 2.87902 R14 2.05836 0.00000 0.00003 -0.00002 0.00000 2.05836 R15 2.06137 0.00000 0.00003 -0.00003 -0.00001 2.06136 R16 2.05806 0.00000 0.00003 -0.00003 0.00000 2.05806 R17 2.05749 0.00000 0.00003 -0.00003 0.00000 2.05749 R18 2.05657 0.00000 0.00002 -0.00004 -0.00001 2.05656 R19 2.05769 -0.00001 0.00002 -0.00004 -0.00002 2.05768 R20 2.68676 0.00001 0.00000 0.00000 0.00000 2.68676 R21 1.83042 -0.00001 0.00004 -0.00004 0.00000 1.83042 R22 2.45627 0.00004 0.00003 0.00004 0.00007 2.45634 A1 1.90317 -0.00001 -0.00001 -0.00003 -0.00003 1.90314 A2 1.89590 0.00000 -0.00001 -0.00002 -0.00004 1.89586 A3 1.93921 0.00000 0.00001 -0.00001 0.00000 1.93920 A4 1.89048 0.00000 0.00000 0.00001 0.00001 1.89049 A5 1.92700 0.00001 0.00000 0.00005 0.00005 1.92705 A6 1.90717 0.00000 0.00001 0.00001 0.00001 1.90718 A7 1.96340 -0.00001 -0.00001 -0.00013 -0.00014 1.96327 A8 1.94742 0.00001 0.00000 0.00004 0.00004 1.94746 A9 1.78988 0.00000 0.00001 0.00002 0.00004 1.78992 A10 1.92389 -0.00001 -0.00002 -0.00007 -0.00009 1.92380 A11 1.91469 0.00000 -0.00002 -0.00002 -0.00003 1.91466 A12 1.92030 0.00001 0.00003 0.00016 0.00019 1.92049 A13 1.89940 0.00000 -0.00002 -0.00004 -0.00006 1.89934 A14 2.01895 -0.00001 -0.00001 -0.00011 -0.00011 2.01884 A15 1.91499 0.00000 -0.00002 0.00007 0.00005 1.91504 A16 1.93131 0.00001 0.00001 0.00000 0.00001 1.93132 A17 1.85143 0.00000 0.00003 0.00011 0.00013 1.85156 A18 1.83997 0.00000 0.00001 -0.00001 0.00000 1.83997 A19 1.89138 0.00000 -0.00002 0.00002 0.00000 1.89138 A20 1.89908 0.00000 0.00000 -0.00003 -0.00002 1.89905 A21 1.96804 0.00000 0.00001 0.00002 0.00002 1.96806 A22 1.86359 0.00000 -0.00001 -0.00001 -0.00002 1.86358 A23 1.91638 0.00000 0.00001 0.00001 0.00002 1.91640 A24 1.92217 0.00000 0.00000 -0.00001 0.00000 1.92216 A25 1.94080 0.00000 0.00001 -0.00002 -0.00001 1.94079 A26 1.93634 0.00000 0.00001 0.00001 0.00002 1.93636 A27 1.93187 0.00001 0.00000 0.00006 0.00006 1.93192 A28 1.88504 0.00000 -0.00001 -0.00001 -0.00001 1.88502 A29 1.88411 0.00000 -0.00001 -0.00003 -0.00004 1.88408 A30 1.88357 0.00000 -0.00001 -0.00001 -0.00001 1.88356 A31 1.94430 0.00000 0.00000 -0.00001 -0.00001 1.94429 A32 1.93992 0.00001 0.00002 0.00008 0.00010 1.94002 A33 1.89592 0.00000 -0.00001 -0.00001 -0.00002 1.89590 A34 1.90239 -0.00001 -0.00001 -0.00001 -0.00002 1.90237 A35 1.88970 0.00000 0.00000 -0.00001 -0.00001 1.88969 A36 1.89016 0.00000 -0.00001 -0.00003 -0.00004 1.89012 A37 1.92730 0.00003 0.00001 0.00005 0.00006 1.92737 A38 1.75058 0.00001 0.00000 0.00007 0.00007 1.75066 A39 1.97988 0.00000 -0.00001 0.00007 0.00007 1.97995 D1 0.94016 0.00000 0.00006 0.00047 0.00053 0.94069 D2 3.11292 -0.00001 0.00003 0.00031 0.00034 3.11327 D3 -1.11547 0.00001 0.00008 0.00053 0.00061 -1.11486 D4 -1.17377 0.00000 0.00006 0.00048 0.00054 -1.17323 D5 0.99900 -0.00001 0.00003 0.00032 0.00035 0.99935 D6 3.05379 0.00001 0.00008 0.00054 0.00062 3.05441 D7 3.03189 0.00000 0.00005 0.00044 0.00049 3.03238 D8 -1.07853 -0.00001 0.00002 0.00028 0.00030 -1.07823 D9 0.97626 0.00001 0.00007 0.00050 0.00057 0.97683 D10 -3.10491 0.00000 -0.00007 -0.00010 -0.00017 -3.10507 D11 0.99187 0.00000 -0.00006 0.00001 -0.00005 0.99182 D12 -1.08621 0.00000 -0.00006 0.00005 -0.00001 -1.08622 D13 0.99261 0.00000 -0.00005 0.00000 -0.00005 0.99256 D14 -1.19381 0.00000 -0.00004 0.00011 0.00007 -1.19374 D15 3.01130 0.00000 -0.00004 0.00014 0.00011 3.01141 D16 -1.12460 -0.00001 -0.00007 -0.00015 -0.00022 -1.12481 D17 2.97218 -0.00001 -0.00006 -0.00004 -0.00010 2.97208 D18 0.89410 -0.00001 -0.00006 0.00000 -0.00006 0.89404 D19 -0.99925 0.00001 0.00008 0.00058 0.00067 -0.99858 D20 -3.12455 0.00001 0.00008 0.00055 0.00063 -3.12392 D21 1.08074 0.00001 0.00008 0.00055 0.00063 1.08137 D22 1.19549 0.00000 0.00006 0.00039 0.00045 1.19595 D23 -0.92980 0.00000 0.00005 0.00036 0.00042 -0.92939 D24 -3.00771 0.00000 0.00005 0.00036 0.00042 -3.00729 D25 -2.97383 0.00000 0.00005 0.00044 0.00049 -2.97335 D26 1.18405 0.00000 0.00004 0.00041 0.00045 1.18450 D27 -0.89385 0.00000 0.00005 0.00040 0.00045 -0.89340 D28 -3.13828 -0.00002 -0.00008 -0.00017 -0.00025 -3.13853 D29 1.05502 0.00000 -0.00007 -0.00003 -0.00010 1.05492 D30 -1.06434 0.00000 -0.00006 -0.00004 -0.00010 -1.06443 D31 0.84131 0.00000 -0.00002 -0.00018 -0.00020 0.84111 D32 -1.17883 0.00000 0.00000 -0.00016 -0.00016 -1.17900 D33 2.96644 0.00000 -0.00001 -0.00014 -0.00016 2.96628 D34 -1.32863 0.00000 0.00000 -0.00004 -0.00004 -1.32867 D35 2.93442 0.00001 0.00002 -0.00003 -0.00001 2.93441 D36 0.79650 0.00000 0.00001 -0.00001 0.00000 0.79650 D37 2.96016 -0.00001 -0.00004 -0.00016 -0.00020 2.95996 D38 0.94002 0.00000 -0.00002 -0.00015 -0.00017 0.93985 D39 -1.19790 0.00000 -0.00003 -0.00013 -0.00016 -1.19806 D40 -1.48093 0.00000 0.00005 0.00013 0.00018 -1.48075 D41 0.56798 0.00000 0.00004 0.00018 0.00022 0.56820 D42 2.61716 0.00001 0.00006 0.00022 0.00029 2.61745 D43 1.03857 0.00000 -0.00003 -0.00024 -0.00027 1.03830 D44 -1.05980 0.00000 -0.00004 -0.00022 -0.00025 -1.06006 D45 3.13278 0.00000 -0.00004 -0.00025 -0.00028 3.13250 D46 -3.13368 0.00000 -0.00004 -0.00020 -0.00024 -3.13392 D47 1.05113 0.00000 -0.00004 -0.00018 -0.00023 1.05091 D48 -1.03947 0.00000 -0.00005 -0.00021 -0.00026 -1.03973 D49 -1.08634 0.00000 -0.00004 -0.00021 -0.00025 -1.08659 D50 3.09847 0.00000 -0.00005 -0.00019 -0.00024 3.09823 D51 1.00787 0.00000 -0.00005 -0.00022 -0.00027 1.00760 D52 -1.67874 -0.00001 -0.00010 0.00019 0.00009 -1.67865 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.618024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5223 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5443 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5254 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4287 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5186 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4565 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0913 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5235 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4218 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9686 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0437 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.627 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1084 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3166 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4091 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2728 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.4947 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5791 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.5527 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.2305 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.7035 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.025 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.8276 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.6771 -DE/DX = 0.0 ! ! A15 A(5,6,22) 109.7208 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.656 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.0789 -DE/DX = 0.0 ! ! A18 A(8,6,22) 105.4227 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.3681 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.809 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.7602 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.776 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.8005 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.1321 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.1997 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.944 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.6878 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0047 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9517 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9207 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.4004 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1491 -DE/DX = 0.0 ! ! A33 A(5,15,18) 108.6283 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.999 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2721 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2981 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.4264 -DE/DX = 0.0 ! ! A38 A(19,20,21) 100.301 -DE/DX = 0.0 ! ! A39 A(6,22,23) 113.4389 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.8672 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.3575 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.9116 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.2519 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.2384 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.9693 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.7143 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.7954 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.9355 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -177.898 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 56.8297 -DE/DX = 0.0 ! ! D12 D(2,5,6,22) -62.2353 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 56.8721 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -68.4001 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 172.5349 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -64.4346 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 170.2932 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 51.2282 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -57.2528 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.0234 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 61.9216 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 68.4968 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.2739 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.3288 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -170.3882 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 67.8412 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -51.2138 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -179.8104 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 60.4484 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.9819 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.2035 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.5421 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.9644 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -76.1246 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 168.1298 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 45.6363 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 169.6047 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 53.8591 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -68.6343 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -84.8512 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 32.5429 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 149.9524 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.5056 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.7222 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.4952 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.5469 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 60.2254 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.5573 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.2428 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.5294 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.7468 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -96.1848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594187 -0.482050 2.291166 2 6 0 -0.857807 -1.225827 1.541478 3 1 0 -0.176498 -2.070852 1.624539 4 1 0 -1.867537 -1.579432 1.742539 5 6 0 -0.802195 -0.634892 0.139707 6 6 0 0.557230 0.030236 -0.167598 7 1 0 0.518753 0.463882 -1.166706 8 6 0 1.775829 -0.863555 -0.018116 9 1 0 1.580155 -1.800717 -0.538333 10 1 0 1.904123 -1.109950 1.037218 11 6 0 3.045985 -0.224823 -0.565623 12 1 0 3.267738 0.711405 -0.054998 13 1 0 2.947727 -0.012701 -1.631107 14 1 0 3.898625 -0.889383 -0.433474 15 6 0 -1.130725 -1.678983 -0.922712 16 1 0 -0.458747 -2.533436 -0.861187 17 1 0 -1.072221 -1.253519 -1.922681 18 1 0 -2.147866 -2.032200 -0.760444 19 8 0 -1.826786 0.359994 0.181258 20 8 0 -1.922961 1.025850 -1.071268 21 1 0 -1.376682 1.806069 -0.895053 22 8 0 0.778082 1.142374 0.746634 23 8 0 0.229403 2.252709 0.352186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088454 0.000000 3 H 1.772892 1.088645 0.000000 4 H 1.768236 1.088585 1.764945 0.000000 5 C 2.166888 1.522255 2.158288 2.143871 0.000000 6 C 2.762919 2.549699 2.857391 3.481258 1.544302 7 H 3.753705 3.476247 3.833967 4.281732 2.158454 8 C 3.330962 3.082144 2.822669 4.109319 2.592952 9 H 3.804302 3.255729 2.799432 4.139798 2.737605 10 H 2.864995 2.809975 2.365853 3.865658 2.890564 11 C 4.634465 4.547689 4.311500 5.595112 3.933718 12 H 4.673680 4.829257 4.735458 5.903400 4.291244 13 H 5.305626 5.100888 4.959435 6.084645 4.193425 14 H 5.270194 5.161131 4.715709 6.201599 4.742468 15 C 3.471244 2.520330 2.748199 2.767014 1.525383 16 H 3.763490 2.764396 2.544108 3.110338 2.173526 17 H 4.310474 3.470898 3.748749 3.764649 2.170036 18 H 3.758884 2.759227 3.094500 2.559005 2.138592 19 O 2.584580 2.303030 3.273458 2.490108 1.428745 20 O 3.917316 3.609853 4.461734 3.835111 2.341077 21 H 3.999973 3.924068 4.776956 4.319659 2.712757 22 O 2.628204 2.986015 3.465077 3.924202 2.454447 23 O 3.452079 3.833622 4.525132 4.584272 3.073692 6 7 8 9 10 6 C 0.000000 7 H 1.089838 0.000000 8 C 1.518615 2.159072 0.000000 9 H 2.129838 2.578728 1.089581 0.000000 10 H 2.136756 3.041953 1.091283 1.750564 0.000000 11 C 2.533255 2.687475 1.523496 2.152404 2.157869 12 H 2.797056 2.975581 2.169713 3.064687 2.523830 13 H 2.803244 2.518475 2.167726 2.502280 3.068065 14 H 3.475817 3.713824 2.163204 2.493357 2.487895 15 C 2.518098 2.715176 3.151392 2.740700 3.657242 16 H 2.843535 3.167454 2.914207 2.190487 3.348642 17 H 2.717251 2.460115 3.448308 3.041536 4.200027 18 H 3.452920 3.675096 4.160789 3.741799 4.527775 19 O 2.431867 2.707278 3.809943 4.098016 4.100376 20 O 2.821208 2.507366 4.284861 4.532695 4.863530 21 H 2.724480 2.338361 4.223060 4.677504 4.795885 22 O 1.456518 2.046576 2.367296 3.310022 2.534831 23 O 2.305870 2.364457 3.498523 4.364381 3.818565 11 12 13 14 15 11 C 0.000000 12 H 1.089236 0.000000 13 H 1.090829 1.763762 0.000000 14 H 1.089081 1.761756 1.762697 0.000000 15 C 4.437004 5.080685 4.462296 5.114409 0.000000 16 H 4.207161 5.006558 4.307081 4.676809 1.088775 17 H 4.456394 5.117070 4.217182 5.201888 1.088292 18 H 5.502786 6.111775 5.549909 6.162223 1.088884 19 O 4.964247 5.112092 5.120502 5.892298 2.420883 20 O 5.148814 5.298588 5.011548 6.161636 2.822379 21 H 4.877810 4.845061 4.748706 5.942001 3.493830 22 O 2.955440 2.650798 3.419825 3.906210 3.793457 23 O 3.861823 3.431166 4.056454 4.894200 4.351266 16 17 18 19 20 16 H 0.000000 17 H 1.772373 0.000000 18 H 1.764797 1.764696 0.000000 19 O 3.366030 2.756692 2.590847 0.000000 20 O 3.854423 2.577632 3.082023 1.421771 0.000000 21 H 4.435657 3.241881 3.917290 1.858002 0.968615 22 O 4.198382 4.035984 4.572787 2.777969 3.257911 23 O 4.985280 4.377543 5.024919 2.799911 2.857285 21 22 23 21 H 0.000000 22 O 2.789021 0.000000 23 O 2.081971 1.299801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594239 -0.478169 2.289910 2 6 0 -0.856173 -1.223599 1.541272 3 1 0 -0.173271 -2.067186 1.625862 4 1 0 -1.865291 -1.578834 1.742531 5 6 0 -0.801212 -0.634706 0.138617 6 6 0 0.557039 0.032559 -0.169244 7 1 0 0.518073 0.464599 -1.169028 8 6 0 1.777300 -0.858661 -0.017976 9 1 0 1.583604 -1.796993 -0.536823 10 1 0 1.905703 -1.103192 1.037778 11 6 0 3.046416 -0.218331 -0.566028 12 1 0 3.266195 0.719103 -0.056763 13 1 0 2.948117 -0.008031 -1.631869 14 1 0 3.900284 -0.881048 -0.432570 15 6 0 -1.127372 -1.681053 -0.922313 16 1 0 -0.453776 -2.534119 -0.859249 17 1 0 -1.069341 -1.257011 -1.922912 18 1 0 -2.143889 -2.035974 -0.759851 19 8 0 -1.827726 0.358273 0.178292 20 8 0 -1.924748 1.022022 -1.075285 21 1 0 -1.380028 1.803558 -0.900080 22 8 0 0.775441 1.146518 0.743358 23 8 0 0.224767 2.255192 0.347021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6284555 1.1082075 0.8774232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38312 -19.33418 -19.31167 -19.30128 -10.36520 Alpha occ. eigenvalues -- -10.36165 -10.30800 -10.28844 -10.28767 -10.28524 Alpha occ. eigenvalues -- -1.31921 -1.23459 -1.03098 -0.99572 -0.90048 Alpha occ. eigenvalues -- -0.87220 -0.80754 -0.79062 -0.72658 -0.67510 Alpha occ. eigenvalues -- -0.64080 -0.62889 -0.61120 -0.58088 -0.56784 Alpha occ. eigenvalues -- -0.55818 -0.53852 -0.53077 -0.50540 -0.48908 Alpha occ. eigenvalues -- -0.48571 -0.48439 -0.47690 -0.45579 -0.44610 Alpha occ. eigenvalues -- -0.44337 -0.43118 -0.38660 -0.38114 -0.37242 Alpha occ. eigenvalues -- -0.35388 Alpha virt. eigenvalues -- 0.02563 0.03346 0.03606 0.04197 0.05174 Alpha virt. eigenvalues -- 0.05305 0.05764 0.05883 0.06144 0.07625 Alpha virt. eigenvalues -- 0.07738 0.08108 0.08714 0.09774 0.10617 Alpha virt. eigenvalues -- 0.10840 0.11339 0.11449 0.11857 0.12027 Alpha virt. eigenvalues -- 0.12757 0.13109 0.13190 0.13718 0.14336 Alpha virt. eigenvalues -- 0.14581 0.14896 0.15018 0.15672 0.16077 Alpha virt. eigenvalues -- 0.16292 0.16502 0.17512 0.17954 0.18503 Alpha virt. eigenvalues -- 0.18639 0.19466 0.19932 0.20345 0.20633 Alpha virt. eigenvalues -- 0.21417 0.21946 0.22357 0.22632 0.23176 Alpha virt. eigenvalues -- 0.23616 0.24350 0.25202 0.25327 0.25808 Alpha virt. eigenvalues -- 0.26115 0.26449 0.27315 0.27527 0.27764 Alpha virt. eigenvalues -- 0.27954 0.28476 0.28661 0.29299 0.30081 Alpha virt. eigenvalues -- 0.30467 0.30862 0.31098 0.31615 0.31662 Alpha virt. eigenvalues -- 0.32499 0.32594 0.33007 0.34028 0.34528 Alpha virt. eigenvalues -- 0.34786 0.35227 0.35639 0.36439 0.36928 Alpha virt. eigenvalues -- 0.37176 0.37643 0.38202 0.38513 0.38635 Alpha virt. eigenvalues -- 0.39290 0.39590 0.39994 0.40210 0.41047 Alpha virt. eigenvalues -- 0.41402 0.41826 0.42131 0.43065 0.43370 Alpha virt. eigenvalues -- 0.43511 0.43647 0.44003 0.44509 0.44849 Alpha virt. eigenvalues -- 0.44938 0.46081 0.46266 0.46755 0.46851 Alpha virt. eigenvalues -- 0.47532 0.48013 0.48549 0.48816 0.49229 Alpha virt. eigenvalues -- 0.50157 0.50460 0.50528 0.51262 0.51937 Alpha virt. eigenvalues -- 0.52265 0.52714 0.52970 0.53431 0.54202 Alpha virt. eigenvalues -- 0.54647 0.55317 0.55563 0.56169 0.56272 Alpha virt. eigenvalues -- 0.56743 0.57704 0.57970 0.58219 0.59263 Alpha virt. eigenvalues -- 0.59990 0.60188 0.60965 0.61365 0.62069 Alpha virt. eigenvalues -- 0.62640 0.63219 0.63805 0.64644 0.64907 Alpha virt. eigenvalues -- 0.65332 0.66085 0.66197 0.67303 0.67943 Alpha virt. eigenvalues -- 0.68304 0.69386 0.70469 0.71207 0.71725 Alpha virt. eigenvalues -- 0.72239 0.72400 0.73120 0.74394 0.74754 Alpha virt. eigenvalues -- 0.75678 0.75990 0.77203 0.77364 0.77971 Alpha virt. eigenvalues -- 0.78454 0.79097 0.79400 0.79824 0.80520 Alpha virt. eigenvalues -- 0.80781 0.81613 0.82517 0.83027 0.83758 Alpha virt. eigenvalues -- 0.84356 0.84668 0.84953 0.85808 0.85888 Alpha virt. eigenvalues -- 0.87016 0.87609 0.88114 0.88514 0.89420 Alpha virt. eigenvalues -- 0.89590 0.90042 0.90398 0.91564 0.91969 Alpha virt. eigenvalues -- 0.92246 0.92685 0.92799 0.93809 0.94069 Alpha virt. eigenvalues -- 0.94413 0.95028 0.95889 0.96311 0.96949 Alpha virt. eigenvalues -- 0.97151 0.97857 0.98335 0.99131 0.99577 Alpha virt. eigenvalues -- 1.01176 1.01442 1.01647 1.02358 1.02494 Alpha virt. eigenvalues -- 1.03789 1.04410 1.04982 1.05706 1.06181 Alpha virt. eigenvalues -- 1.07248 1.07756 1.07902 1.08470 1.09409 Alpha virt. eigenvalues -- 1.09844 1.10191 1.10788 1.11294 1.12392 Alpha virt. eigenvalues -- 1.12467 1.13134 1.13805 1.14192 1.15302 Alpha virt. eigenvalues -- 1.15788 1.16601 1.16823 1.18421 1.18997 Alpha virt. eigenvalues -- 1.19487 1.20191 1.20653 1.21304 1.21695 Alpha virt. eigenvalues -- 1.22205 1.22604 1.23741 1.24533 1.24921 Alpha virt. eigenvalues -- 1.25474 1.25949 1.27253 1.27284 1.27882 Alpha virt. eigenvalues -- 1.29026 1.30019 1.30379 1.30853 1.31890 Alpha virt. eigenvalues -- 1.32311 1.33855 1.34472 1.35404 1.36404 Alpha virt. eigenvalues -- 1.37318 1.37614 1.38635 1.39040 1.39465 Alpha virt. eigenvalues -- 1.40016 1.41058 1.41623 1.41933 1.42504 Alpha virt. eigenvalues -- 1.44507 1.44856 1.45361 1.46027 1.46337 Alpha virt. eigenvalues -- 1.46635 1.47107 1.47670 1.48571 1.49418 Alpha virt. eigenvalues -- 1.50076 1.50560 1.50906 1.51931 1.52985 Alpha virt. eigenvalues -- 1.53466 1.54889 1.55580 1.55816 1.56107 Alpha virt. eigenvalues -- 1.57085 1.57492 1.58487 1.59151 1.59778 Alpha virt. eigenvalues -- 1.60383 1.60871 1.61259 1.61398 1.62102 Alpha virt. eigenvalues -- 1.62408 1.63506 1.64185 1.65049 1.65770 Alpha virt. eigenvalues -- 1.65916 1.66452 1.67242 1.67492 1.68293 Alpha virt. eigenvalues -- 1.68916 1.69978 1.70491 1.71216 1.71572 Alpha virt. eigenvalues -- 1.72509 1.73299 1.74099 1.74554 1.75401 Alpha virt. eigenvalues -- 1.77004 1.77494 1.77910 1.79106 1.79867 Alpha virt. eigenvalues -- 1.80378 1.80736 1.82050 1.82435 1.83546 Alpha virt. eigenvalues -- 1.84158 1.84440 1.84943 1.86294 1.86332 Alpha virt. eigenvalues -- 1.87873 1.88336 1.88628 1.89595 1.90337 Alpha virt. eigenvalues -- 1.92242 1.93196 1.93850 1.94474 1.94996 Alpha virt. eigenvalues -- 1.96073 1.96886 1.97340 1.98129 1.98800 Alpha virt. eigenvalues -- 1.99872 2.00945 2.01533 2.02343 2.03920 Alpha virt. eigenvalues -- 2.04385 2.05176 2.05968 2.06806 2.07933 Alpha virt. eigenvalues -- 2.09031 2.09965 2.11146 2.11762 2.12262 Alpha virt. eigenvalues -- 2.13243 2.14156 2.15025 2.16357 2.17073 Alpha virt. eigenvalues -- 2.17861 2.19378 2.19969 2.20466 2.21093 Alpha virt. eigenvalues -- 2.21682 2.22623 2.23669 2.24377 2.25554 Alpha virt. eigenvalues -- 2.27090 2.27336 2.28162 2.28395 2.30332 Alpha virt. eigenvalues -- 2.30739 2.31670 2.32702 2.34189 2.35314 Alpha virt. eigenvalues -- 2.35715 2.35984 2.36941 2.37820 2.39494 Alpha virt. eigenvalues -- 2.41278 2.41775 2.42524 2.43342 2.45228 Alpha virt. eigenvalues -- 2.45522 2.47961 2.48018 2.48686 2.51335 Alpha virt. eigenvalues -- 2.53733 2.54763 2.55035 2.56157 2.59594 Alpha virt. eigenvalues -- 2.60331 2.62420 2.63214 2.65111 2.65317 Alpha virt. eigenvalues -- 2.68051 2.69798 2.70995 2.73913 2.74721 Alpha virt. eigenvalues -- 2.76500 2.77723 2.78786 2.81028 2.82867 Alpha virt. eigenvalues -- 2.84420 2.84492 2.86824 2.88333 2.90569 Alpha virt. eigenvalues -- 2.92019 2.93300 2.97203 2.98822 2.99084 Alpha virt. eigenvalues -- 3.01212 3.02218 3.05273 3.06152 3.07585 Alpha virt. eigenvalues -- 3.09173 3.10767 3.12318 3.13927 3.16501 Alpha virt. eigenvalues -- 3.18893 3.21061 3.23001 3.23155 3.25558 Alpha virt. eigenvalues -- 3.26167 3.27414 3.29034 3.29403 3.31836 Alpha virt. eigenvalues -- 3.33568 3.34149 3.34990 3.38538 3.39147 Alpha virt. eigenvalues -- 3.40328 3.41482 3.42898 3.44525 3.45617 Alpha virt. eigenvalues -- 3.46033 3.46879 3.47979 3.48429 3.50256 Alpha virt. eigenvalues -- 3.51396 3.51928 3.52619 3.54326 3.56121 Alpha virt. eigenvalues -- 3.56376 3.56792 3.57819 3.58329 3.60201 Alpha virt. eigenvalues -- 3.61109 3.62289 3.62659 3.64633 3.65555 Alpha virt. eigenvalues -- 3.66108 3.66767 3.67864 3.68988 3.69924 Alpha virt. eigenvalues -- 3.71385 3.71924 3.72589 3.73646 3.74487 Alpha virt. eigenvalues -- 3.75341 3.77672 3.78578 3.79472 3.80481 Alpha virt. eigenvalues -- 3.81228 3.82552 3.83139 3.85444 3.86695 Alpha virt. eigenvalues -- 3.87678 3.88513 3.90573 3.90979 3.93262 Alpha virt. eigenvalues -- 3.93760 3.94308 3.95052 3.97475 3.98115 Alpha virt. eigenvalues -- 3.98493 3.99303 4.00893 4.02074 4.03712 Alpha virt. eigenvalues -- 4.04130 4.05830 4.06155 4.07499 4.07858 Alpha virt. eigenvalues -- 4.09485 4.10267 4.11327 4.14122 4.15070 Alpha virt. eigenvalues -- 4.15363 4.16399 4.18036 4.18659 4.19602 Alpha virt. eigenvalues -- 4.20448 4.22063 4.22896 4.24381 4.26147 Alpha virt. eigenvalues -- 4.26654 4.28289 4.29100 4.32071 4.33079 Alpha virt. eigenvalues -- 4.34069 4.34672 4.36095 4.38508 4.39177 Alpha virt. eigenvalues -- 4.40737 4.41912 4.43942 4.45793 4.46355 Alpha virt. eigenvalues -- 4.49091 4.49759 4.50595 4.52330 4.53679 Alpha virt. eigenvalues -- 4.54702 4.56050 4.57136 4.58870 4.59453 Alpha virt. eigenvalues -- 4.61018 4.61724 4.62576 4.64212 4.64875 Alpha virt. eigenvalues -- 4.65500 4.66321 4.68642 4.69070 4.70555 Alpha virt. eigenvalues -- 4.72239 4.73600 4.74321 4.75399 4.77346 Alpha virt. eigenvalues -- 4.79094 4.81148 4.82451 4.83988 4.85435 Alpha virt. eigenvalues -- 4.86165 4.88868 4.89511 4.90034 4.91510 Alpha virt. eigenvalues -- 4.93565 4.95113 4.97009 4.97944 4.98731 Alpha virt. eigenvalues -- 4.99972 5.02968 5.03810 5.04518 5.07155 Alpha virt. eigenvalues -- 5.08627 5.09615 5.10365 5.12441 5.13379 Alpha virt. eigenvalues -- 5.14064 5.15235 5.16869 5.19358 5.19447 Alpha virt. eigenvalues -- 5.20934 5.22510 5.23566 5.24977 5.25627 Alpha virt. eigenvalues -- 5.27229 5.28577 5.30164 5.31201 5.33491 Alpha virt. eigenvalues -- 5.34199 5.34529 5.35899 5.38831 5.40791 Alpha virt. eigenvalues -- 5.42308 5.44486 5.46092 5.47535 5.48989 Alpha virt. eigenvalues -- 5.50029 5.52534 5.55176 5.56838 5.57403 Alpha virt. eigenvalues -- 5.59437 5.60486 5.61049 5.68273 5.69520 Alpha virt. eigenvalues -- 5.70783 5.76053 5.77498 5.80549 5.85189 Alpha virt. eigenvalues -- 5.87220 5.89533 5.90445 5.92926 5.93521 Alpha virt. eigenvalues -- 5.96214 5.97255 5.98733 5.99312 6.01571 Alpha virt. eigenvalues -- 6.04027 6.06421 6.06811 6.10496 6.11418 Alpha virt. eigenvalues -- 6.15332 6.23142 6.27628 6.31673 6.33060 Alpha virt. eigenvalues -- 6.36427 6.40524 6.44108 6.44685 6.49595 Alpha virt. eigenvalues -- 6.50447 6.51662 6.54138 6.56576 6.57736 Alpha virt. eigenvalues -- 6.60095 6.62126 6.65949 6.67095 6.68593 Alpha virt. eigenvalues -- 6.69625 6.71087 6.71950 6.73680 6.75149 Alpha virt. eigenvalues -- 6.78318 6.82342 6.85011 6.86267 6.91540 Alpha virt. eigenvalues -- 6.96420 6.99015 7.00845 7.01626 7.05279 Alpha virt. eigenvalues -- 7.06682 7.09367 7.10908 7.14112 7.17282 Alpha virt. eigenvalues -- 7.20111 7.23239 7.26986 7.29329 7.33263 Alpha virt. eigenvalues -- 7.39160 7.44764 7.49033 7.50499 7.55860 Alpha virt. eigenvalues -- 7.72881 7.79442 7.86489 7.91059 7.97814 Alpha virt. eigenvalues -- 8.30701 8.41980 8.47003 13.83227 15.79123 Alpha virt. eigenvalues -- 15.94193 15.95228 17.53637 17.80326 18.05464 Alpha virt. eigenvalues -- 18.22158 18.52005 19.64425 Beta occ. eigenvalues -- -19.37398 -19.31761 -19.31155 -19.30129 -10.36489 Beta occ. eigenvalues -- -10.36198 -10.30793 -10.28843 -10.28766 -10.28519 Beta occ. eigenvalues -- -1.29104 -1.23405 -1.02674 -0.97408 -0.88795 Beta occ. eigenvalues -- -0.87132 -0.80736 -0.78385 -0.72546 -0.66957 Beta occ. eigenvalues -- -0.63291 -0.61266 -0.59822 -0.57666 -0.56089 Beta occ. eigenvalues -- -0.54265 -0.52966 -0.50671 -0.50154 -0.48549 Beta occ. eigenvalues -- -0.48406 -0.48283 -0.47450 -0.45349 -0.44435 Beta occ. eigenvalues -- -0.44117 -0.42331 -0.37975 -0.36247 -0.35796 Beta virt. eigenvalues -- -0.04271 0.02569 0.03366 0.03611 0.04228 Beta virt. eigenvalues -- 0.05189 0.05311 0.05818 0.05892 0.06165 Beta virt. eigenvalues -- 0.07640 0.07762 0.08128 0.08750 0.09790 Beta virt. eigenvalues -- 0.10677 0.10855 0.11381 0.11448 0.11907 Beta virt. eigenvalues -- 0.12048 0.12850 0.13124 0.13377 0.13745 Beta virt. eigenvalues -- 0.14469 0.14722 0.14962 0.15071 0.15701 Beta virt. eigenvalues -- 0.16115 0.16445 0.16577 0.17536 0.18069 Beta virt. eigenvalues -- 0.18527 0.18676 0.19598 0.19962 0.20394 Beta virt. eigenvalues -- 0.20760 0.21519 0.22011 0.22482 0.22764 Beta virt. eigenvalues -- 0.23299 0.23993 0.24599 0.25331 0.25379 Beta virt. eigenvalues -- 0.25865 0.26202 0.26531 0.27355 0.27587 Beta virt. eigenvalues -- 0.27866 0.28059 0.28551 0.28704 0.29409 Beta virt. eigenvalues -- 0.30179 0.30622 0.30894 0.31139 0.31668 Beta virt. eigenvalues -- 0.31773 0.32563 0.32670 0.33115 0.34137 Beta virt. eigenvalues -- 0.34549 0.34817 0.35256 0.35696 0.36482 Beta virt. eigenvalues -- 0.36958 0.37221 0.37679 0.38252 0.38529 Beta virt. eigenvalues -- 0.38699 0.39309 0.39629 0.40009 0.40267 Beta virt. eigenvalues -- 0.41088 0.41428 0.41897 0.42181 0.43107 Beta virt. eigenvalues -- 0.43406 0.43536 0.43669 0.44056 0.44526 Beta virt. eigenvalues -- 0.44948 0.44980 0.46101 0.46292 0.46764 Beta virt. eigenvalues -- 0.46879 0.47558 0.48053 0.48576 0.48848 Beta virt. eigenvalues -- 0.49247 0.50169 0.50487 0.50585 0.51273 Beta virt. eigenvalues -- 0.51957 0.52351 0.52725 0.53008 0.53479 Beta virt. eigenvalues -- 0.54252 0.54720 0.55349 0.55627 0.56221 Beta virt. eigenvalues -- 0.56290 0.56775 0.57733 0.57995 0.58275 Beta virt. eigenvalues -- 0.59282 0.60005 0.60264 0.60983 0.61376 Beta virt. eigenvalues -- 0.62084 0.62744 0.63256 0.63844 0.64682 Beta virt. eigenvalues -- 0.64963 0.65377 0.66099 0.66231 0.67426 Beta virt. eigenvalues -- 0.68053 0.68347 0.69431 0.70505 0.71249 Beta virt. eigenvalues -- 0.71768 0.72266 0.72473 0.73207 0.74438 Beta virt. eigenvalues -- 0.74945 0.75728 0.76076 0.77285 0.77435 Beta virt. eigenvalues -- 0.78039 0.78545 0.79205 0.79516 0.79830 Beta virt. eigenvalues -- 0.80618 0.80897 0.81627 0.82600 0.83095 Beta virt. eigenvalues -- 0.83827 0.84477 0.84714 0.84973 0.85882 Beta virt. eigenvalues -- 0.85929 0.87069 0.87746 0.88140 0.88548 Beta virt. eigenvalues -- 0.89482 0.89665 0.90103 0.90531 0.91610 Beta virt. eigenvalues -- 0.91992 0.92318 0.92808 0.92910 0.93826 Beta virt. eigenvalues -- 0.94176 0.94449 0.95037 0.95956 0.96416 Beta virt. eigenvalues -- 0.97014 0.97193 0.97914 0.98409 0.99187 Beta virt. eigenvalues -- 0.99658 1.01257 1.01498 1.01722 1.02507 Beta virt. eigenvalues -- 1.02635 1.03836 1.04451 1.05068 1.05772 Beta virt. eigenvalues -- 1.06221 1.07342 1.07814 1.08023 1.08496 Beta virt. eigenvalues -- 1.09561 1.09875 1.10220 1.10836 1.11348 Beta virt. eigenvalues -- 1.12457 1.12485 1.13168 1.13835 1.14251 Beta virt. eigenvalues -- 1.15353 1.15833 1.16654 1.16913 1.18460 Beta virt. eigenvalues -- 1.19053 1.19545 1.20223 1.20680 1.21325 Beta virt. eigenvalues -- 1.21736 1.22257 1.22663 1.23781 1.24594 Beta virt. eigenvalues -- 1.24940 1.25514 1.25992 1.27303 1.27343 Beta virt. eigenvalues -- 1.28057 1.29050 1.30066 1.30510 1.30918 Beta virt. eigenvalues -- 1.31973 1.32346 1.33905 1.34600 1.35440 Beta virt. eigenvalues -- 1.36443 1.37351 1.37646 1.38677 1.39094 Beta virt. eigenvalues -- 1.39508 1.40077 1.41097 1.41656 1.41998 Beta virt. eigenvalues -- 1.42531 1.44718 1.44903 1.45418 1.46029 Beta virt. eigenvalues -- 1.46379 1.46743 1.47213 1.47764 1.48663 Beta virt. eigenvalues -- 1.49460 1.50141 1.50789 1.50981 1.52057 Beta virt. eigenvalues -- 1.53022 1.53624 1.55019 1.55631 1.55910 Beta virt. eigenvalues -- 1.56188 1.57182 1.57530 1.58545 1.59222 Beta virt. eigenvalues -- 1.59820 1.60412 1.60926 1.61300 1.61494 Beta virt. eigenvalues -- 1.62126 1.62437 1.63539 1.64286 1.65106 Beta virt. eigenvalues -- 1.65835 1.66017 1.66556 1.67341 1.67544 Beta virt. eigenvalues -- 1.68345 1.68969 1.70063 1.70514 1.71324 Beta virt. eigenvalues -- 1.71636 1.72589 1.73416 1.74129 1.74627 Beta virt. eigenvalues -- 1.75463 1.77060 1.77579 1.77992 1.79146 Beta virt. eigenvalues -- 1.79905 1.80479 1.80852 1.82195 1.82541 Beta virt. eigenvalues -- 1.83595 1.84252 1.84544 1.85002 1.86391 Beta virt. eigenvalues -- 1.86444 1.87955 1.88512 1.88856 1.89653 Beta virt. eigenvalues -- 1.90401 1.92327 1.93244 1.93945 1.94511 Beta virt. eigenvalues -- 1.95100 1.96134 1.96986 1.97427 1.98232 Beta virt. eigenvalues -- 1.98951 1.99997 2.01087 2.01606 2.02444 Beta virt. eigenvalues -- 2.04032 2.04454 2.05456 2.06207 2.06888 Beta virt. eigenvalues -- 2.08150 2.09110 2.10255 2.11278 2.11866 Beta virt. eigenvalues -- 2.12365 2.13342 2.14208 2.15217 2.16612 Beta virt. eigenvalues -- 2.17333 2.18298 2.19509 2.20418 2.21028 Beta virt. eigenvalues -- 2.21242 2.21956 2.22969 2.23933 2.24873 Beta virt. eigenvalues -- 2.26085 2.27334 2.27520 2.28387 2.28672 Beta virt. eigenvalues -- 2.30565 2.30827 2.31871 2.32829 2.34346 Beta virt. eigenvalues -- 2.35547 2.35853 2.36097 2.37212 2.38148 Beta virt. eigenvalues -- 2.39624 2.41586 2.42036 2.42963 2.43560 Beta virt. eigenvalues -- 2.45424 2.45759 2.48137 2.48279 2.48879 Beta virt. eigenvalues -- 2.51695 2.54161 2.55106 2.55234 2.56314 Beta virt. eigenvalues -- 2.59893 2.60503 2.62577 2.63580 2.65270 Beta virt. eigenvalues -- 2.65612 2.68390 2.69988 2.71194 2.74008 Beta virt. eigenvalues -- 2.74942 2.76687 2.77916 2.78995 2.81250 Beta virt. eigenvalues -- 2.83207 2.84616 2.84816 2.87009 2.88518 Beta virt. eigenvalues -- 2.90930 2.92162 2.93655 2.97375 2.99045 Beta virt. eigenvalues -- 2.99284 3.01308 3.02385 3.05562 3.06482 Beta virt. eigenvalues -- 3.07723 3.09314 3.10876 3.12533 3.14115 Beta virt. eigenvalues -- 3.16753 3.19231 3.21199 3.23035 3.23448 Beta virt. eigenvalues -- 3.25600 3.26239 3.27527 3.29250 3.29689 Beta virt. eigenvalues -- 3.32078 3.33665 3.34287 3.35508 3.38651 Beta virt. eigenvalues -- 3.39255 3.40585 3.41773 3.43017 3.44704 Beta virt. eigenvalues -- 3.45704 3.46124 3.46949 3.48126 3.48666 Beta virt. eigenvalues -- 3.50407 3.51456 3.52012 3.52654 3.54441 Beta virt. eigenvalues -- 3.56190 3.56393 3.56859 3.57884 3.58446 Beta virt. eigenvalues -- 3.60260 3.61180 3.62365 3.62809 3.64665 Beta virt. eigenvalues -- 3.65687 3.66156 3.66797 3.67923 3.69038 Beta virt. eigenvalues -- 3.69960 3.71420 3.71989 3.72630 3.73695 Beta virt. eigenvalues -- 3.74524 3.75367 3.77727 3.78612 3.79525 Beta virt. eigenvalues -- 3.80562 3.81281 3.82576 3.83267 3.85485 Beta virt. eigenvalues -- 3.86748 3.87714 3.88582 3.90637 3.91019 Beta virt. eigenvalues -- 3.93312 3.93832 3.94403 3.95104 3.97510 Beta virt. eigenvalues -- 3.98167 3.98530 3.99379 4.00948 4.02155 Beta virt. eigenvalues -- 4.03771 4.04218 4.05879 4.06204 4.07527 Beta virt. eigenvalues -- 4.07917 4.09542 4.10389 4.11410 4.14179 Beta virt. eigenvalues -- 4.15160 4.15488 4.16539 4.18100 4.18829 Beta virt. eigenvalues -- 4.19645 4.20552 4.22226 4.23177 4.24444 Beta virt. eigenvalues -- 4.26232 4.26690 4.28368 4.29186 4.32142 Beta virt. eigenvalues -- 4.33117 4.34110 4.34904 4.36175 4.38599 Beta virt. eigenvalues -- 4.39330 4.40830 4.42134 4.44136 4.45982 Beta virt. eigenvalues -- 4.46587 4.49693 4.49837 4.50709 4.52402 Beta virt. eigenvalues -- 4.53891 4.54896 4.56172 4.57844 4.59177 Beta virt. eigenvalues -- 4.59535 4.61359 4.61816 4.62760 4.64403 Beta virt. eigenvalues -- 4.64915 4.65738 4.67086 4.68662 4.69276 Beta virt. eigenvalues -- 4.70677 4.72642 4.73729 4.74392 4.75449 Beta virt. eigenvalues -- 4.77561 4.79397 4.81338 4.82559 4.84106 Beta virt. eigenvalues -- 4.85672 4.86380 4.89009 4.89647 4.90148 Beta virt. eigenvalues -- 4.91673 4.93688 4.95525 4.97077 4.98079 Beta virt. eigenvalues -- 4.98806 5.00443 5.03178 5.04075 5.04908 Beta virt. eigenvalues -- 5.07206 5.08719 5.09668 5.10398 5.12526 Beta virt. eigenvalues -- 5.13457 5.14178 5.15271 5.16895 5.19403 Beta virt. eigenvalues -- 5.19540 5.20967 5.22599 5.23617 5.25093 Beta virt. eigenvalues -- 5.25675 5.27320 5.28639 5.30235 5.31273 Beta virt. eigenvalues -- 5.33592 5.34273 5.34572 5.36094 5.38869 Beta virt. eigenvalues -- 5.40842 5.42396 5.44596 5.46129 5.47593 Beta virt. eigenvalues -- 5.49046 5.50072 5.52576 5.55278 5.56938 Beta virt. eigenvalues -- 5.57447 5.59512 5.60529 5.61115 5.68452 Beta virt. eigenvalues -- 5.69570 5.70821 5.76191 5.77590 5.80712 Beta virt. eigenvalues -- 5.85371 5.87360 5.89655 5.90918 5.93082 Beta virt. eigenvalues -- 5.93905 5.96551 5.97749 5.99155 6.00034 Beta virt. eigenvalues -- 6.01918 6.04740 6.06714 6.07190 6.10751 Beta virt. eigenvalues -- 6.11768 6.15500 6.23333 6.29083 6.33857 Beta virt. eigenvalues -- 6.34842 6.36857 6.41492 6.46136 6.47252 Beta virt. eigenvalues -- 6.50411 6.51503 6.52592 6.54566 6.57691 Beta virt. eigenvalues -- 6.58392 6.60306 6.62438 6.66239 6.67516 Beta virt. eigenvalues -- 6.69218 6.70746 6.72180 6.72320 6.74363 Beta virt. eigenvalues -- 6.75831 6.79648 6.85080 6.87079 6.87944 Beta virt. eigenvalues -- 6.94952 6.97509 6.99284 7.01527 7.03536 Beta virt. eigenvalues -- 7.05837 7.06867 7.11910 7.12292 7.14595 Beta virt. eigenvalues -- 7.18538 7.22538 7.24326 7.28191 7.30122 Beta virt. eigenvalues -- 7.35519 7.39626 7.46512 7.50728 7.50941 Beta virt. eigenvalues -- 7.56865 7.72942 7.79522 7.86863 7.91788 Beta virt. eigenvalues -- 7.98980 8.30756 8.42917 8.47062 13.85999 Beta virt. eigenvalues -- 15.79193 15.95106 15.95638 17.53644 17.80365 Beta virt. eigenvalues -- 18.05488 18.22155 18.52014 19.64423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408564 0.418187 -0.012443 0.014078 -0.008131 -0.116266 2 C 0.418187 7.162000 0.321047 0.556812 -0.845395 -0.255620 3 H -0.012443 0.321047 0.422680 -0.028337 0.009368 -0.004643 4 H 0.014078 0.556812 -0.028337 0.486526 -0.165544 -0.017605 5 C -0.008131 -0.845395 0.009368 -0.165544 7.527030 -0.501750 6 C -0.116266 -0.255620 -0.004643 -0.017605 -0.501750 6.565769 7 H -0.007342 0.013366 0.015389 -0.003420 -0.334424 0.305032 8 C -0.008821 -0.034710 0.006146 0.003326 -0.095223 -0.317983 9 H -0.001870 0.012521 0.000792 0.001549 -0.010034 -0.024657 10 H -0.015869 -0.035155 -0.013183 -0.000428 -0.113729 -0.057838 11 C 0.001570 -0.003714 -0.000034 -0.000605 0.010987 0.007793 12 H 0.000507 0.002623 0.000200 -0.000099 0.006328 -0.013337 13 H 0.000521 0.000836 -0.000164 0.000191 0.020642 -0.011937 14 H -0.000011 0.001088 -0.000522 0.000050 -0.002587 -0.026969 15 C 0.021258 -0.037908 -0.032227 -0.037430 -0.561480 -0.047725 16 H 0.001853 -0.014220 0.004324 -0.003544 0.037608 -0.045436 17 H 0.003345 0.028997 -0.004118 0.003511 -0.082845 -0.052711 18 H -0.005300 -0.046996 -0.000237 -0.022410 -0.123076 0.044322 19 O 0.016594 0.030112 -0.006964 0.034572 -0.691961 0.160617 20 O -0.003455 0.009941 0.002770 -0.007576 -0.070228 -0.034507 21 H -0.000362 0.005407 0.000245 -0.000249 0.035336 0.003590 22 O 0.019587 0.042259 -0.005492 0.009680 0.041005 -0.231876 23 O 0.008247 -0.005337 0.001977 -0.001150 0.024978 -0.155681 7 8 9 10 11 12 1 H -0.007342 -0.008821 -0.001870 -0.015869 0.001570 0.000507 2 C 0.013366 -0.034710 0.012521 -0.035155 -0.003714 0.002623 3 H 0.015389 0.006146 0.000792 -0.013183 -0.000034 0.000200 4 H -0.003420 0.003326 0.001549 -0.000428 -0.000605 -0.000099 5 C -0.334424 -0.095223 -0.010034 -0.113729 0.010987 0.006328 6 C 0.305032 -0.317983 -0.024657 -0.057838 0.007793 -0.013337 7 H 0.904436 -0.170523 0.003322 0.008092 -0.000128 -0.004827 8 C -0.170523 6.588616 0.357972 0.558047 -0.170177 -0.004930 9 H 0.003322 0.357972 0.393653 -0.020067 -0.038302 0.000598 10 H 0.008092 0.558047 -0.020067 0.546330 -0.053874 -0.007668 11 C -0.000128 -0.170177 -0.038302 -0.053874 6.134130 0.388014 12 H -0.004827 -0.004930 0.000598 -0.007668 0.388014 0.363093 13 H -0.015165 -0.005299 -0.005182 -0.012665 0.391942 0.010574 14 H -0.012214 -0.021928 -0.010880 -0.001057 0.432181 -0.010193 15 C -0.095094 -0.056535 0.005543 0.006144 -0.015520 0.001335 16 H 0.017918 -0.007376 -0.010526 -0.000130 0.000860 0.000019 17 H -0.045827 -0.007006 -0.000448 -0.002893 -0.002800 0.000371 18 H -0.000304 0.004540 0.000819 0.002351 -0.000836 0.000003 19 O 0.086271 0.000363 0.000477 0.009923 -0.001192 -0.000672 20 O -0.049635 0.009738 0.001043 -0.001004 0.001460 0.000632 21 H -0.018890 -0.004540 -0.000004 -0.000706 0.000068 0.000097 22 O -0.081348 0.067665 -0.002876 0.029993 -0.006747 -0.006371 23 O 0.037872 -0.006468 -0.000208 -0.005096 0.007249 0.003448 13 14 15 16 17 18 1 H 0.000521 -0.000011 0.021258 0.001853 0.003345 -0.005300 2 C 0.000836 0.001088 -0.037908 -0.014220 0.028997 -0.046996 3 H -0.000164 -0.000522 -0.032227 0.004324 -0.004118 -0.000237 4 H 0.000191 0.000050 -0.037430 -0.003544 0.003511 -0.022410 5 C 0.020642 -0.002587 -0.561480 0.037608 -0.082845 -0.123076 6 C -0.011937 -0.026969 -0.047725 -0.045436 -0.052711 0.044322 7 H -0.015165 -0.012214 -0.095094 0.017918 -0.045827 -0.000304 8 C -0.005299 -0.021928 -0.056535 -0.007376 -0.007006 0.004540 9 H -0.005182 -0.010880 0.005543 -0.010526 -0.000448 0.000819 10 H -0.012665 -0.001057 0.006144 -0.000130 -0.002893 0.002351 11 C 0.391942 0.432181 -0.015520 0.000860 -0.002800 -0.000836 12 H 0.010574 -0.010193 0.001335 0.000019 0.000371 0.000003 13 H 0.368661 -0.003790 -0.003443 -0.000405 0.001016 -0.000464 14 H -0.003790 0.390700 0.001995 -0.000107 0.000067 0.000075 15 C -0.003443 0.001995 6.814775 0.305380 0.491293 0.524428 16 H -0.000405 -0.000107 0.305380 0.427598 -0.030476 -0.021154 17 H 0.001016 0.000067 0.491293 -0.030476 0.425452 -0.007047 18 H -0.000464 0.000075 0.524428 -0.021154 -0.007047 0.454178 19 O -0.000491 -0.000140 0.094362 -0.003426 0.013592 0.006687 20 O 0.000936 0.000309 0.004002 0.004982 0.006293 -0.001545 21 H -0.000011 0.000152 0.003168 -0.002847 0.003149 0.001738 22 O -0.001436 0.003383 0.025077 0.005437 0.006359 -0.003185 23 O -0.002933 -0.001064 -0.000443 0.000005 -0.002762 0.000917 19 20 21 22 23 1 H 0.016594 -0.003455 -0.000362 0.019587 0.008247 2 C 0.030112 0.009941 0.005407 0.042259 -0.005337 3 H -0.006964 0.002770 0.000245 -0.005492 0.001977 4 H 0.034572 -0.007576 -0.000249 0.009680 -0.001150 5 C -0.691961 -0.070228 0.035336 0.041005 0.024978 6 C 0.160617 -0.034507 0.003590 -0.231876 -0.155681 7 H 0.086271 -0.049635 -0.018890 -0.081348 0.037872 8 C 0.000363 0.009738 -0.004540 0.067665 -0.006468 9 H 0.000477 0.001043 -0.000004 -0.002876 -0.000208 10 H 0.009923 -0.001004 -0.000706 0.029993 -0.005096 11 C -0.001192 0.001460 0.000068 -0.006747 0.007249 12 H -0.000672 0.000632 0.000097 -0.006371 0.003448 13 H -0.000491 0.000936 -0.000011 -0.001436 -0.002933 14 H -0.000140 0.000309 0.000152 0.003383 -0.001064 15 C 0.094362 0.004002 0.003168 0.025077 -0.000443 16 H -0.003426 0.004982 -0.002847 0.005437 0.000005 17 H 0.013592 0.006293 0.003149 0.006359 -0.002762 18 H 0.006687 -0.001545 0.001738 -0.003185 0.000917 19 O 9.074241 -0.208171 0.019142 -0.006646 -0.022783 20 O -0.208171 8.601091 0.165369 0.012268 -0.002300 21 H 0.019142 0.165369 0.545351 -0.007407 0.000261 22 O -0.006646 0.012268 -0.007407 8.702002 -0.289369 23 O -0.022783 -0.002300 0.000261 -0.289369 8.835129 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002539 -0.008589 -0.002126 -0.002969 0.009806 0.003984 2 C -0.008589 0.009851 -0.001688 0.003841 -0.053207 0.020183 3 H -0.002126 -0.001688 -0.001416 0.000913 -0.008692 0.008199 4 H -0.002969 0.003841 0.000913 0.003490 -0.021206 0.008238 5 C 0.009806 -0.053207 -0.008692 -0.021206 0.197184 -0.005385 6 C 0.003984 0.020183 0.008199 0.008238 -0.005385 -0.036924 7 H -0.000303 0.009308 0.000812 0.001225 -0.068167 0.003880 8 C 0.000212 0.005457 0.000577 0.001437 0.014614 -0.023682 9 H -0.000494 0.002782 -0.000228 0.000334 -0.009958 0.003341 10 H 0.001153 0.006530 0.002899 0.000480 0.002108 0.010180 11 C -0.000310 -0.000291 -0.000075 0.000151 -0.003105 -0.006061 12 H -0.000032 -0.000065 -0.000052 -0.000028 -0.000342 0.002471 13 H -0.000050 -0.000333 -0.000086 0.000014 0.001483 -0.004867 14 H 0.000006 -0.000141 -0.000030 0.000038 0.003109 -0.013631 15 C 0.001190 -0.001259 0.000949 0.000145 0.008700 -0.010989 16 H -0.000164 0.000548 -0.000096 0.000740 -0.010877 0.004739 17 H -0.000177 -0.002000 -0.000289 -0.000491 -0.005462 0.004668 18 H 0.000231 0.003252 0.000543 0.000700 0.010484 -0.008899 19 O -0.000350 0.002883 0.000657 0.001563 -0.015529 0.002432 20 O -0.000501 0.000510 0.000038 0.000443 -0.013795 0.007026 21 H -0.000101 0.000087 -0.000027 0.000000 0.002852 -0.000922 22 O -0.006701 0.007511 -0.000585 0.001494 -0.063029 0.037811 23 O 0.001575 -0.005864 -0.000331 -0.001032 0.040247 -0.023110 7 8 9 10 11 12 1 H -0.000303 0.000212 -0.000494 0.001153 -0.000310 -0.000032 2 C 0.009308 0.005457 0.002782 0.006530 -0.000291 -0.000065 3 H 0.000812 0.000577 -0.000228 0.002899 -0.000075 -0.000052 4 H 0.001225 0.001437 0.000334 0.000480 0.000151 -0.000028 5 C -0.068167 0.014614 -0.009958 0.002108 -0.003105 -0.000342 6 C 0.003880 -0.023682 0.003341 0.010180 -0.006061 0.002471 7 H 0.094085 -0.023099 0.005371 0.003480 0.000080 0.001507 8 C -0.023099 0.025620 -0.007606 -0.017312 0.009066 -0.001839 9 H 0.005371 -0.007606 0.004424 0.006261 -0.002237 0.000287 10 H 0.003480 -0.017312 0.006261 -0.014671 0.003272 0.001603 11 C 0.000080 0.009066 -0.002237 0.003272 0.002598 0.000359 12 H 0.001507 -0.001839 0.000287 0.001603 0.000359 0.002052 13 H -0.006164 0.004333 -0.001001 0.000993 -0.000806 -0.001448 14 H -0.003690 0.007535 -0.002224 -0.003201 -0.002916 -0.003667 15 C -0.003594 -0.004740 -0.000749 -0.001547 -0.000398 0.000077 16 H 0.002328 0.000532 0.001018 0.000663 0.000057 0.000002 17 H -0.000227 -0.000046 -0.000065 0.000414 0.000027 0.000022 18 H -0.001060 0.000452 0.000054 -0.000349 -0.000008 0.000000 19 O 0.002310 0.000047 0.000364 -0.000196 0.000064 -0.000004 20 O 0.003487 0.000569 0.000107 0.000257 0.000188 -0.000009 21 H -0.001476 0.000109 -0.000039 0.000102 0.000010 0.000017 22 O -0.018803 0.023421 0.001023 -0.005255 -0.001877 -0.000458 23 O 0.007217 -0.008753 -0.000318 0.000378 0.002082 0.000511 13 14 15 16 17 18 1 H -0.000050 0.000006 0.001190 -0.000164 -0.000177 0.000231 2 C -0.000333 -0.000141 -0.001259 0.000548 -0.002000 0.003252 3 H -0.000086 -0.000030 0.000949 -0.000096 -0.000289 0.000543 4 H 0.000014 0.000038 0.000145 0.000740 -0.000491 0.000700 5 C 0.001483 0.003109 0.008700 -0.010877 -0.005462 0.010484 6 C -0.004867 -0.013631 -0.010989 0.004739 0.004668 -0.008899 7 H -0.006164 -0.003690 -0.003594 0.002328 -0.000227 -0.001060 8 C 0.004333 0.007535 -0.004740 0.000532 -0.000046 0.000452 9 H -0.001001 -0.002224 -0.000749 0.001018 -0.000065 0.000054 10 H 0.000993 -0.003201 -0.001547 0.000663 0.000414 -0.000349 11 C -0.000806 -0.002916 -0.000398 0.000057 0.000027 -0.000008 12 H -0.001448 -0.003667 0.000077 0.000002 0.000022 0.000000 13 H 0.001720 0.003350 -0.000074 -0.000033 -0.000197 0.000052 14 H 0.003350 0.014071 -0.000327 -0.000062 -0.000051 0.000020 15 C -0.000074 -0.000327 0.016853 -0.000569 0.005272 -0.004748 16 H -0.000033 -0.000062 -0.000569 0.001006 -0.001517 0.000852 17 H -0.000197 -0.000051 0.005272 -0.001517 -0.002011 0.002176 18 H 0.000052 0.000020 -0.004748 0.000852 0.002176 -0.004058 19 O -0.000026 -0.000007 0.000958 0.000202 0.000154 -0.000521 20 O -0.000033 -0.000014 -0.000300 0.000224 -0.000197 0.000036 21 H -0.000001 -0.000014 -0.000051 -0.000035 0.000071 0.000061 22 O 0.004074 0.003462 0.000280 0.000236 -0.000204 0.000448 23 O -0.000740 -0.000758 -0.000631 -0.000283 -0.000043 0.000026 19 20 21 22 23 1 H -0.000350 -0.000501 -0.000101 -0.006701 0.001575 2 C 0.002883 0.000510 0.000087 0.007511 -0.005864 3 H 0.000657 0.000038 -0.000027 -0.000585 -0.000331 4 H 0.001563 0.000443 0.000000 0.001494 -0.001032 5 C -0.015529 -0.013795 0.002852 -0.063029 0.040247 6 C 0.002432 0.007026 -0.000922 0.037811 -0.023110 7 H 0.002310 0.003487 -0.001476 -0.018803 0.007217 8 C 0.000047 0.000569 0.000109 0.023421 -0.008753 9 H 0.000364 0.000107 -0.000039 0.001023 -0.000318 10 H -0.000196 0.000257 0.000102 -0.005255 0.000378 11 C 0.000064 0.000188 0.000010 -0.001877 0.002082 12 H -0.000004 -0.000009 0.000017 -0.000458 0.000511 13 H -0.000026 -0.000033 -0.000001 0.004074 -0.000740 14 H -0.000007 -0.000014 -0.000014 0.003462 -0.000758 15 C 0.000958 -0.000300 -0.000051 0.000280 -0.000631 16 H 0.000202 0.000224 -0.000035 0.000236 -0.000283 17 H 0.000154 -0.000197 0.000071 -0.000204 -0.000043 18 H -0.000521 0.000036 0.000061 0.000448 0.000026 19 O 0.005923 0.001182 -0.000331 0.006665 -0.004401 20 O 0.001182 0.000962 -0.000102 0.001625 -0.004116 21 H -0.000331 -0.000102 -0.000337 -0.000708 -0.000432 22 O 0.006665 0.001625 -0.000708 0.468290 -0.159465 23 O -0.004401 -0.004116 -0.000432 -0.159465 0.848115 Mulliken charges and spin densities: 1 2 1 H 0.265557 -0.002172 2 C -1.326140 -0.000695 3 H 0.323427 -0.000131 4 H 0.178102 -0.000483 5 C 1.893125 0.011832 6 C 0.829418 -0.017318 7 H 0.447442 0.008507 8 C -0.684895 0.006905 9 H 0.346765 0.000446 10 H 0.180481 -0.001759 11 C -1.082325 -0.000130 12 H 0.270256 0.000964 13 H 0.268065 0.000160 14 H 0.261462 0.000858 15 C -1.410955 0.004449 16 H 0.333662 -0.000489 17 H 0.255487 -0.000173 18 H 0.192498 -0.000256 19 O -0.604507 0.004037 20 O -0.442413 -0.002412 21 H 0.251942 -0.001267 22 O -0.321965 0.299254 23 O -0.424489 0.689874 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.559054 -0.003482 5 C 1.893125 0.011832 6 C 1.276861 -0.008811 8 C -0.157649 0.005591 11 C -0.282542 0.001852 15 C -0.629308 0.003531 19 O -0.604507 0.004037 20 O -0.190471 -0.003679 22 O -0.321965 0.299254 23 O -0.424489 0.689874 Electronic spatial extent (au): = 1523.0082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3897 Y= -2.8593 Z= -0.5299 Tot= 3.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7486 YY= -61.6260 ZZ= -61.1706 XY= 0.3565 XZ= -2.0192 YZ= -2.5316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2336 YY= 0.8891 ZZ= 1.3445 XY= 0.3565 XZ= -2.0192 YZ= -2.5316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9903 YYY= 11.0806 ZZZ= 1.7057 XYY= -7.8554 XXY= -2.4389 XXZ= 4.1395 XZZ= -1.5224 YZZ= 4.6468 YYZ= -5.4042 XYZ= -0.6424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.9469 YYYY= -606.1044 ZZZZ= -326.5237 XXXY= 8.0445 XXXZ= 0.6635 YYYX= -21.0176 YYYZ= -13.8824 ZZZX= 3.5087 ZZZY= -0.7021 XXYY= -259.1414 XXZZ= -231.3388 YYZZ= -155.2961 XXYZ= 1.7186 YYXZ= 4.5464 ZZXY= -0.4723 N-N= 6.215495289515D+02 E-N=-2.500707203744D+03 KE= 5.340826927068D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04527 0.01615 0.01510 2 C(13) 0.00000 0.00401 0.00143 0.00134 3 H(1) 0.00004 0.18010 0.06426 0.06008 4 H(1) -0.00003 -0.11190 -0.03993 -0.03733 5 C(13) 0.01006 11.30394 4.03353 3.77059 6 C(13) -0.01011 -11.36442 -4.05511 -3.79076 7 H(1) 0.00184 8.22433 2.93464 2.74334 8 C(13) 0.00249 2.79912 0.99880 0.93369 9 H(1) -0.00017 -0.75434 -0.26917 -0.25162 10 H(1) -0.00019 -0.84163 -0.30032 -0.28074 11 C(13) -0.00023 -0.25655 -0.09154 -0.08558 12 H(1) 0.00007 0.31843 0.11362 0.10622 13 H(1) 0.00013 0.58610 0.20913 0.19550 14 H(1) -0.00003 -0.11942 -0.04261 -0.03983 15 C(13) 0.00170 1.91630 0.68378 0.63921 16 H(1) -0.00004 -0.16728 -0.05969 -0.05580 17 H(1) -0.00002 -0.08964 -0.03198 -0.02990 18 H(1) 0.00023 1.02643 0.36626 0.34238 19 O(17) 0.00031 -0.18583 -0.06631 -0.06199 20 O(17) 0.00007 -0.04452 -0.01589 -0.01485 21 H(1) 0.00013 0.60168 0.21470 0.20070 22 O(17) 0.04198 -25.44816 -9.08054 -8.48859 23 O(17) 0.04149 -25.15397 -8.97556 -8.39046 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002851 0.002579 0.000272 2 Atom -0.002092 0.004980 -0.002888 3 Atom -0.002049 0.003765 -0.001716 4 Atom -0.000175 0.001465 -0.001291 5 Atom 0.014303 0.002703 -0.017006 6 Atom -0.004542 0.010643 -0.006101 7 Atom -0.009666 0.002296 0.007369 8 Atom -0.002209 0.008818 -0.006609 9 Atom -0.001842 0.003682 -0.001840 10 Atom -0.001812 0.006042 -0.004230 11 Atom 0.001732 -0.000171 -0.001561 12 Atom 0.008024 -0.003347 -0.004677 13 Atom 0.000625 -0.000836 0.000211 14 Atom 0.001350 0.000108 -0.001458 15 Atom -0.002746 0.003132 -0.000386 16 Atom -0.001319 0.002508 -0.001189 17 Atom -0.001384 0.000816 0.000568 18 Atom 0.000034 0.001071 -0.001105 19 Atom 0.013891 0.001842 -0.015732 20 Atom -0.001613 -0.002389 0.004002 21 Atom 0.007155 -0.010914 0.003759 22 Atom 0.910934 -0.683341 -0.227593 23 Atom 1.669981 -1.254707 -0.415274 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004267 -0.003518 -0.006368 2 Atom 0.004155 -0.001089 -0.001837 3 Atom 0.001004 -0.000160 -0.001867 4 Atom 0.002427 -0.001008 -0.001308 5 Atom 0.021703 0.000723 0.001396 6 Atom 0.001370 0.002058 0.012422 7 Atom -0.000744 0.000626 0.014209 8 Atom -0.008849 -0.000365 0.001737 9 Atom -0.001838 -0.000558 0.002140 10 Atom -0.005372 0.000756 -0.001832 11 Atom -0.004511 -0.002417 0.003025 12 Atom -0.004368 -0.003175 0.000896 13 Atom -0.002479 -0.003057 0.002006 14 Atom -0.002313 -0.000864 0.000681 15 Atom 0.003265 0.002216 0.004869 16 Atom 0.000537 0.000279 0.001478 17 Atom 0.001452 0.001206 0.002325 18 Atom 0.001808 0.000539 0.001020 19 Atom 0.025962 0.009887 0.005738 20 Atom 0.000208 0.005187 0.006705 21 Atom 0.003821 0.016946 0.003431 22 Atom 0.523600 -1.036937 -0.259484 23 Atom 0.895674 -1.817100 -0.501510 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.772 -0.989 -0.925 0.9000 -0.4285 0.0800 1 H(1) Bbb -0.0050 -2.689 -0.959 -0.897 0.1961 0.5619 0.8036 Bcc 0.0102 5.460 1.948 1.821 0.3893 0.7076 -0.5898 Baa -0.0041 -0.547 -0.195 -0.182 0.8945 -0.3556 0.2708 2 C(13) Bbb -0.0033 -0.439 -0.156 -0.146 -0.1679 0.2942 0.9409 Bcc 0.0073 0.985 0.352 0.329 0.4142 0.8871 -0.2035 Baa -0.0024 -1.278 -0.456 -0.426 -0.5857 0.3210 0.7442 3 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.7961 0.0556 0.6026 Bcc 0.0045 2.399 0.856 0.800 0.1521 0.9454 -0.2881 Baa -0.0019 -1.036 -0.370 -0.346 0.8092 -0.4177 0.4132 4 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 -0.1883 0.4819 0.8558 Bcc 0.0037 2.000 0.713 0.667 0.5566 0.7703 -0.3112 Baa -0.0172 -2.306 -0.823 -0.769 0.1004 -0.1782 0.9789 5 C(13) Bbb -0.0138 -1.855 -0.662 -0.619 -0.6015 0.7728 0.2024 Bcc 0.0310 4.161 1.485 1.388 0.7925 0.6091 0.0296 Baa -0.0129 -1.728 -0.617 -0.576 -0.1420 -0.4558 0.8787 6 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 0.9849 -0.1535 0.0795 Bcc 0.0175 2.344 0.836 0.782 0.0986 0.8768 0.4707 Baa -0.0106 -5.659 -2.019 -1.888 0.7187 0.5331 -0.4464 7 H(1) Bbb -0.0087 -4.621 -1.649 -1.541 0.6953 -0.5511 0.4613 Bcc 0.0193 10.280 3.668 3.429 0.0001 0.6420 0.7667 Baa -0.0075 -1.005 -0.359 -0.335 0.6922 0.4368 -0.5745 8 C(13) Bbb -0.0064 -0.856 -0.306 -0.286 0.5372 0.2197 0.8143 Bcc 0.0139 1.861 0.664 0.621 -0.4819 0.8723 0.0826 Baa -0.0026 -1.383 -0.493 -0.461 -0.2860 -0.3833 0.8782 9 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 0.9189 0.1503 0.3648 Bcc 0.0050 2.644 0.944 0.882 -0.2718 0.9113 0.3093 Baa -0.0047 -2.500 -0.892 -0.834 0.6011 0.4174 0.6815 10 H(1) Bbb -0.0044 -2.336 -0.834 -0.779 -0.6630 -0.2158 0.7169 Bcc 0.0091 4.836 1.726 1.613 -0.4463 0.8827 -0.1471 Baa -0.0043 -0.584 -0.208 -0.195 0.3656 0.7717 -0.5204 11 C(13) Bbb -0.0027 -0.364 -0.130 -0.121 0.6239 0.2118 0.7523 Bcc 0.0071 0.948 0.338 0.316 0.6907 -0.5997 -0.4040 Baa -0.0055 -2.908 -1.038 -0.970 0.2812 0.1828 0.9421 12 H(1) Bbb -0.0048 -2.553 -0.911 -0.852 0.2543 0.9324 -0.2568 Bcc 0.0102 5.462 1.949 1.822 0.9253 -0.3118 -0.2157 Baa -0.0028 -1.491 -0.532 -0.497 0.7460 0.5272 0.4069 13 H(1) Bbb -0.0024 -1.267 -0.452 -0.423 -0.1222 0.7089 -0.6946 Bcc 0.0052 2.758 0.984 0.920 0.6547 -0.4684 -0.5933 Baa -0.0017 -0.914 -0.326 -0.305 -0.0072 -0.3584 0.9335 14 H(1) Bbb -0.0017 -0.887 -0.316 -0.296 0.6340 0.7203 0.2815 Bcc 0.0034 1.800 0.642 0.601 0.7733 -0.5939 -0.2220 Baa -0.0042 -0.564 -0.201 -0.188 0.9288 -0.3624 -0.0769 15 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 -0.1357 -0.5261 0.8395 Bcc 0.0080 1.073 0.383 0.358 0.3447 0.7693 0.5378 Baa -0.0017 -0.923 -0.329 -0.308 -0.2462 -0.2913 0.9244 16 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.9599 -0.2054 0.1910 Bcc 0.0031 1.658 0.592 0.553 0.1342 0.9343 0.3301 Baa -0.0021 -1.125 -0.401 -0.375 0.9114 -0.4075 -0.0566 17 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 -0.2218 -0.6026 0.7666 Bcc 0.0037 1.983 0.708 0.661 0.3465 0.6862 0.6396 Baa -0.0016 -0.837 -0.299 -0.279 0.3403 -0.5326 0.7749 18 H(1) Bbb -0.0012 -0.640 -0.228 -0.214 0.7500 -0.3433 -0.5653 Bcc 0.0028 1.477 0.527 0.493 0.5671 0.7736 0.2826 Baa -0.0201 1.456 0.520 0.486 -0.5808 0.5236 0.6233 19 O(17) Bbb -0.0168 1.217 0.434 0.406 0.2660 -0.6015 0.7533 Bcc 0.0369 -2.674 -0.954 -0.892 0.7694 0.6033 0.2101 Baa -0.0079 0.575 0.205 0.192 0.4509 0.6804 -0.5777 20 O(17) Bbb -0.0021 0.151 0.054 0.050 0.8119 -0.5815 -0.0512 Bcc 0.0100 -0.726 -0.259 -0.242 0.3708 0.4459 0.8147 Baa -0.0117 -6.237 -2.225 -2.080 -0.2193 0.9754 0.0239 21 H(1) Bbb -0.0116 -6.173 -2.203 -2.059 -0.6435 -0.1630 0.7479 Bcc 0.0233 12.410 4.428 4.140 0.7334 0.1486 0.6634 Baa -0.8771 63.469 22.647 21.171 -0.5193 0.6301 -0.5773 22 O(17) Bbb -0.7919 57.299 20.446 19.113 0.1703 0.7383 0.6526 Bcc 1.6690 -120.768 -43.093 -40.284 0.8374 0.2405 -0.4908 Baa -1.5090 109.193 38.963 36.423 -0.3579 0.9174 -0.1739 23 O(17) Bbb -1.4626 105.831 37.763 35.301 0.4051 0.3203 0.8563 Bcc 2.9716 -215.024 -76.726 -71.724 0.8413 0.2360 -0.4863 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.594187 2261,-0.4820499915,2.2911660522\C,-0.8578072119,-1.2258270337,1.541477 8871\H,-0.176497852,-2.0708518115,1.6245394835\H,-1.8675374633,-1.5794 323127,1.7425394661\C,-0.8021947726,-0.634891568,0.1397070864\C,0.5572 301556,0.0302360924,-0.1675979257\H,0.5187527244,0.4638824431,-1.16670 59126\C,1.7758291082,-0.8635553696,-0.0181156732\H,1.580155156,-1.8007 170193,-0.5383329152\H,1.9041225897,-1.1099504138,1.0372175813\C,3.045 9851194,-0.2248231661,-0.5656226372\H,3.2677379007,0.7114054005,-0.054 998199\H,2.9477266189,-0.0127011771,-1.6311069613\H,3.8986246953,-0.88 93825625,-0.4334739838\C,-1.1307252131,-1.67898275,-0.9227118224\H,-0. 4587470996,-2.533436155,-0.8611866513\H,-1.0722210413,-1.2535192698,-1 .9226805776\H,-2.1478659421,-2.0322004198,-0.7604439697\O,-1.826786481 ,0.359994093,0.1812575757\O,-1.9229614509,1.0258496032,-1.0712679239\H ,-1.376681688,1.8060690845,-0.8950532831\O,0.7780824474,1.142373868,0. 7466338892\O,0.2294029264,2.2527094359,0.3521864146\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1859557\S2=0.754608\S2-1=0.\S2A=0.750014\RMS D=8.279e-09\RMSF=1.981e-05\Dipole=0.9379593,-1.1264256,-0.2105439\Quad rupole=-1.660599,0.6657573,0.9948417,0.2712039,-1.5035196,-1.879936\PG =C01 [X(C6H13O4)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 4 days 22 hours 26 minutes 14.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 03:42:48 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-r02-ny.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.5941872261,-0.4820499915,2.2911660522 C,0,-0.8578072119,-1.2258270337,1.5414778871 H,0,-0.176497852,-2.0708518115,1.6245394835 H,0,-1.8675374633,-1.5794323127,1.7425394661 C,0,-0.8021947726,-0.634891568,0.1397070864 C,0,0.5572301556,0.0302360924,-0.1675979257 H,0,0.5187527244,0.4638824431,-1.1667059126 C,0,1.7758291082,-0.8635553696,-0.0181156732 H,0,1.580155156,-1.8007170193,-0.5383329152 H,0,1.9041225897,-1.1099504138,1.0372175813 C,0,3.0459851194,-0.2248231661,-0.5656226372 H,0,3.2677379007,0.7114054005,-0.054998199 H,0,2.9477266189,-0.0127011771,-1.6311069613 H,0,3.8986246953,-0.8893825625,-0.4334739838 C,0,-1.1307252131,-1.67898275,-0.9227118224 H,0,-0.4587470996,-2.533436155,-0.8611866513 H,0,-1.0722210413,-1.2535192698,-1.9226805776 H,0,-2.1478659421,-2.0322004198,-0.7604439697 O,0,-1.826786481,0.359994093,0.1812575757 O,0,-1.9229614509,1.0258496032,-1.0712679239 H,0,-1.376681688,1.8060690845,-0.8950532831 O,0,0.7780824474,1.142373868,0.7466338892 O,0,0.2294029264,2.2527094359,0.3521864146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5223 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5443 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5254 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4287 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0898 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5186 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4565 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5235 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4218 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9686 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0437 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.627 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1084 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3166 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4091 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.2728 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.4947 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.5791 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.5527 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.2305 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.7035 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.025 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.8276 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.6771 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 109.7208 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.656 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 106.0789 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 105.4227 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.3681 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.809 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.7602 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.776 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.8005 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.1321 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.1997 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.944 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.6878 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0047 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9517 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9207 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.4004 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1491 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 108.6283 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.999 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2721 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2981 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.4264 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 100.301 calculate D2E/DX2 analytically ! ! A39 A(6,22,23) 113.4389 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.8672 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.3575 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.9116 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.2519 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.2384 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.9693 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.7143 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.7954 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 55.9355 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -177.898 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 56.8297 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,22) -62.2353 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 56.8721 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -68.4001 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 172.5349 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -64.4346 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 170.2932 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 51.2282 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -57.2528 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.0234 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 61.9216 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 68.4968 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.2739 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.3288 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -170.3882 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 67.8412 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -51.2138 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -179.8104 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 60.4484 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.9819 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 48.2035 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -67.5421 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 169.9644 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -76.1246 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 168.1298 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 45.6363 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 169.6047 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) 53.8591 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -68.6343 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -84.8512 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 32.5429 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 149.9524 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.5056 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -60.7222 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 179.4952 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -179.5469 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 60.2254 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -59.5573 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.2428 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.5294 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.7468 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -96.1848 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 -0.594187 -0.482050 2.291166 2 6 0 -0.857807 -1.225827 1.541478 3 1 0 -0.176498 -2.070852 1.624539 4 1 0 -1.867537 -1.579432 1.742539 5 6 0 -0.802195 -0.634892 0.139707 6 6 0 0.557230 0.030236 -0.167598 7 1 0 0.518753 0.463882 -1.166706 8 6 0 1.775829 -0.863555 -0.018116 9 1 0 1.580155 -1.800717 -0.538333 10 1 0 1.904123 -1.109950 1.037218 11 6 0 3.045985 -0.224823 -0.565623 12 1 0 3.267738 0.711405 -0.054998 13 1 0 2.947727 -0.012701 -1.631107 14 1 0 3.898625 -0.889383 -0.433474 15 6 0 -1.130725 -1.678983 -0.922712 16 1 0 -0.458747 -2.533436 -0.861187 17 1 0 -1.072221 -1.253519 -1.922681 18 1 0 -2.147866 -2.032200 -0.760444 19 8 0 -1.826786 0.359994 0.181258 20 8 0 -1.922961 1.025850 -1.071268 21 1 0 -1.376682 1.806069 -0.895053 22 8 0 0.778082 1.142374 0.746634 23 8 0 0.229403 2.252709 0.352186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088454 0.000000 3 H 1.772892 1.088645 0.000000 4 H 1.768236 1.088585 1.764945 0.000000 5 C 2.166888 1.522255 2.158288 2.143871 0.000000 6 C 2.762919 2.549699 2.857391 3.481258 1.544302 7 H 3.753705 3.476247 3.833967 4.281732 2.158454 8 C 3.330962 3.082144 2.822669 4.109319 2.592952 9 H 3.804302 3.255729 2.799432 4.139798 2.737605 10 H 2.864995 2.809975 2.365853 3.865658 2.890564 11 C 4.634465 4.547689 4.311500 5.595112 3.933718 12 H 4.673680 4.829257 4.735458 5.903400 4.291244 13 H 5.305626 5.100888 4.959435 6.084645 4.193425 14 H 5.270194 5.161131 4.715709 6.201599 4.742468 15 C 3.471244 2.520330 2.748199 2.767014 1.525383 16 H 3.763490 2.764396 2.544108 3.110338 2.173526 17 H 4.310474 3.470898 3.748749 3.764649 2.170036 18 H 3.758884 2.759227 3.094500 2.559005 2.138592 19 O 2.584580 2.303030 3.273458 2.490108 1.428745 20 O 3.917316 3.609853 4.461734 3.835111 2.341077 21 H 3.999973 3.924068 4.776956 4.319659 2.712757 22 O 2.628204 2.986015 3.465077 3.924202 2.454447 23 O 3.452079 3.833622 4.525132 4.584272 3.073692 6 7 8 9 10 6 C 0.000000 7 H 1.089838 0.000000 8 C 1.518615 2.159072 0.000000 9 H 2.129838 2.578728 1.089581 0.000000 10 H 2.136756 3.041953 1.091283 1.750564 0.000000 11 C 2.533255 2.687475 1.523496 2.152404 2.157869 12 H 2.797056 2.975581 2.169713 3.064687 2.523830 13 H 2.803244 2.518475 2.167726 2.502280 3.068065 14 H 3.475817 3.713824 2.163204 2.493357 2.487895 15 C 2.518098 2.715176 3.151392 2.740700 3.657242 16 H 2.843535 3.167454 2.914207 2.190487 3.348642 17 H 2.717251 2.460115 3.448308 3.041536 4.200027 18 H 3.452920 3.675096 4.160789 3.741799 4.527775 19 O 2.431867 2.707278 3.809943 4.098016 4.100376 20 O 2.821208 2.507366 4.284861 4.532695 4.863530 21 H 2.724480 2.338361 4.223060 4.677504 4.795885 22 O 1.456518 2.046576 2.367296 3.310022 2.534831 23 O 2.305870 2.364457 3.498523 4.364381 3.818565 11 12 13 14 15 11 C 0.000000 12 H 1.089236 0.000000 13 H 1.090829 1.763762 0.000000 14 H 1.089081 1.761756 1.762697 0.000000 15 C 4.437004 5.080685 4.462296 5.114409 0.000000 16 H 4.207161 5.006558 4.307081 4.676809 1.088775 17 H 4.456394 5.117070 4.217182 5.201888 1.088292 18 H 5.502786 6.111775 5.549909 6.162223 1.088884 19 O 4.964247 5.112092 5.120502 5.892298 2.420883 20 O 5.148814 5.298588 5.011548 6.161636 2.822379 21 H 4.877810 4.845061 4.748706 5.942001 3.493830 22 O 2.955440 2.650798 3.419825 3.906210 3.793457 23 O 3.861823 3.431166 4.056454 4.894200 4.351266 16 17 18 19 20 16 H 0.000000 17 H 1.772373 0.000000 18 H 1.764797 1.764696 0.000000 19 O 3.366030 2.756692 2.590847 0.000000 20 O 3.854423 2.577632 3.082023 1.421771 0.000000 21 H 4.435657 3.241881 3.917290 1.858002 0.968615 22 O 4.198382 4.035984 4.572787 2.777969 3.257911 23 O 4.985280 4.377543 5.024919 2.799911 2.857285 21 22 23 21 H 0.000000 22 O 2.789021 0.000000 23 O 2.081971 1.299801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594239 -0.478169 2.289910 2 6 0 -0.856173 -1.223599 1.541272 3 1 0 -0.173271 -2.067186 1.625862 4 1 0 -1.865291 -1.578834 1.742531 5 6 0 -0.801212 -0.634706 0.138617 6 6 0 0.557039 0.032559 -0.169244 7 1 0 0.518073 0.464599 -1.169028 8 6 0 1.777300 -0.858661 -0.017976 9 1 0 1.583604 -1.796993 -0.536823 10 1 0 1.905703 -1.103192 1.037778 11 6 0 3.046416 -0.218331 -0.566028 12 1 0 3.266195 0.719103 -0.056763 13 1 0 2.948117 -0.008031 -1.631869 14 1 0 3.900284 -0.881048 -0.432570 15 6 0 -1.127372 -1.681053 -0.922313 16 1 0 -0.453776 -2.534119 -0.859249 17 1 0 -1.069341 -1.257011 -1.922912 18 1 0 -2.143889 -2.035974 -0.759851 19 8 0 -1.827726 0.358273 0.178292 20 8 0 -1.924748 1.022022 -1.075285 21 1 0 -1.380028 1.803558 -0.900080 22 8 0 0.775441 1.146518 0.743358 23 8 0 0.224767 2.255192 0.347021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6284555 1.1082075 0.8774232 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.5658411105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.5495289515 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r02-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185955713 A.U. after 2 cycles NFock= 2 Conv=0.79D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13240185D+03 **** Warning!!: The largest beta MO coefficient is 0.13370203D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.60D+01 1.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.93D+00 2.87D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.79D-01 1.19D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.11D-02 1.68D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.45D-04 8.64D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D-06 8.97D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.62D-08 9.77D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.52D-10 8.53D-07. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.51D-12 8.17D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.31D-14 8.14D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-15 2.38D-09. 1 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-15 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 542 with 72 vectors. Isotropic polarizability for W= 0.000000 93.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38312 -19.33418 -19.31167 -19.30128 -10.36520 Alpha occ. eigenvalues -- -10.36165 -10.30800 -10.28844 -10.28767 -10.28524 Alpha occ. eigenvalues -- -1.31921 -1.23459 -1.03098 -0.99572 -0.90048 Alpha occ. eigenvalues -- -0.87220 -0.80754 -0.79062 -0.72658 -0.67510 Alpha occ. eigenvalues -- -0.64080 -0.62889 -0.61120 -0.58088 -0.56784 Alpha occ. eigenvalues -- -0.55818 -0.53852 -0.53077 -0.50540 -0.48908 Alpha occ. eigenvalues -- -0.48571 -0.48439 -0.47690 -0.45579 -0.44610 Alpha occ. eigenvalues -- -0.44337 -0.43118 -0.38660 -0.38114 -0.37242 Alpha occ. eigenvalues -- -0.35388 Alpha virt. eigenvalues -- 0.02563 0.03346 0.03606 0.04197 0.05174 Alpha virt. eigenvalues -- 0.05305 0.05764 0.05883 0.06144 0.07625 Alpha virt. eigenvalues -- 0.07738 0.08108 0.08714 0.09774 0.10617 Alpha virt. eigenvalues -- 0.10840 0.11339 0.11449 0.11857 0.12027 Alpha virt. eigenvalues -- 0.12757 0.13109 0.13190 0.13718 0.14336 Alpha virt. eigenvalues -- 0.14581 0.14896 0.15018 0.15672 0.16077 Alpha virt. eigenvalues -- 0.16292 0.16502 0.17512 0.17954 0.18503 Alpha virt. eigenvalues -- 0.18639 0.19466 0.19932 0.20345 0.20633 Alpha virt. eigenvalues -- 0.21417 0.21946 0.22357 0.22632 0.23176 Alpha virt. eigenvalues -- 0.23616 0.24350 0.25202 0.25327 0.25808 Alpha virt. eigenvalues -- 0.26115 0.26449 0.27315 0.27527 0.27764 Alpha virt. eigenvalues -- 0.27954 0.28476 0.28661 0.29299 0.30081 Alpha virt. eigenvalues -- 0.30467 0.30862 0.31098 0.31615 0.31662 Alpha virt. eigenvalues -- 0.32499 0.32594 0.33007 0.34028 0.34528 Alpha virt. eigenvalues -- 0.34786 0.35227 0.35639 0.36439 0.36928 Alpha virt. eigenvalues -- 0.37176 0.37643 0.38202 0.38513 0.38635 Alpha virt. eigenvalues -- 0.39290 0.39590 0.39994 0.40210 0.41047 Alpha virt. eigenvalues -- 0.41402 0.41826 0.42131 0.43065 0.43370 Alpha virt. eigenvalues -- 0.43511 0.43647 0.44003 0.44509 0.44849 Alpha virt. eigenvalues -- 0.44938 0.46081 0.46266 0.46755 0.46851 Alpha virt. eigenvalues -- 0.47532 0.48013 0.48549 0.48816 0.49229 Alpha virt. eigenvalues -- 0.50157 0.50460 0.50528 0.51262 0.51937 Alpha virt. eigenvalues -- 0.52265 0.52714 0.52970 0.53431 0.54202 Alpha virt. eigenvalues -- 0.54647 0.55317 0.55563 0.56169 0.56272 Alpha virt. eigenvalues -- 0.56743 0.57704 0.57970 0.58219 0.59263 Alpha virt. eigenvalues -- 0.59990 0.60188 0.60965 0.61365 0.62069 Alpha virt. eigenvalues -- 0.62640 0.63219 0.63805 0.64644 0.64907 Alpha virt. eigenvalues -- 0.65332 0.66085 0.66197 0.67303 0.67943 Alpha virt. eigenvalues -- 0.68304 0.69386 0.70469 0.71207 0.71725 Alpha virt. eigenvalues -- 0.72239 0.72400 0.73120 0.74394 0.74754 Alpha virt. eigenvalues -- 0.75678 0.75990 0.77203 0.77364 0.77971 Alpha virt. eigenvalues -- 0.78454 0.79097 0.79400 0.79824 0.80520 Alpha virt. eigenvalues -- 0.80781 0.81613 0.82517 0.83027 0.83758 Alpha virt. eigenvalues -- 0.84356 0.84668 0.84953 0.85808 0.85888 Alpha virt. eigenvalues -- 0.87016 0.87609 0.88114 0.88514 0.89420 Alpha virt. eigenvalues -- 0.89590 0.90042 0.90398 0.91564 0.91969 Alpha virt. eigenvalues -- 0.92246 0.92685 0.92799 0.93809 0.94069 Alpha virt. eigenvalues -- 0.94413 0.95028 0.95889 0.96311 0.96949 Alpha virt. eigenvalues -- 0.97151 0.97857 0.98335 0.99131 0.99577 Alpha virt. eigenvalues -- 1.01176 1.01442 1.01647 1.02358 1.02494 Alpha virt. eigenvalues -- 1.03789 1.04410 1.04982 1.05706 1.06181 Alpha virt. eigenvalues -- 1.07248 1.07756 1.07902 1.08470 1.09409 Alpha virt. eigenvalues -- 1.09844 1.10191 1.10788 1.11294 1.12392 Alpha virt. eigenvalues -- 1.12467 1.13134 1.13805 1.14192 1.15302 Alpha virt. eigenvalues -- 1.15788 1.16601 1.16823 1.18421 1.18997 Alpha virt. eigenvalues -- 1.19487 1.20191 1.20653 1.21304 1.21695 Alpha virt. eigenvalues -- 1.22205 1.22604 1.23741 1.24533 1.24921 Alpha virt. eigenvalues -- 1.25474 1.25949 1.27253 1.27284 1.27882 Alpha virt. eigenvalues -- 1.29026 1.30019 1.30379 1.30853 1.31890 Alpha virt. eigenvalues -- 1.32311 1.33855 1.34472 1.35404 1.36404 Alpha virt. eigenvalues -- 1.37318 1.37614 1.38635 1.39040 1.39465 Alpha virt. eigenvalues -- 1.40016 1.41058 1.41623 1.41933 1.42504 Alpha virt. eigenvalues -- 1.44507 1.44856 1.45361 1.46027 1.46337 Alpha virt. eigenvalues -- 1.46635 1.47107 1.47670 1.48571 1.49418 Alpha virt. eigenvalues -- 1.50076 1.50560 1.50906 1.51931 1.52985 Alpha virt. eigenvalues -- 1.53466 1.54889 1.55580 1.55816 1.56107 Alpha virt. eigenvalues -- 1.57085 1.57492 1.58487 1.59151 1.59778 Alpha virt. eigenvalues -- 1.60383 1.60871 1.61259 1.61398 1.62102 Alpha virt. eigenvalues -- 1.62408 1.63506 1.64185 1.65049 1.65770 Alpha virt. eigenvalues -- 1.65916 1.66452 1.67242 1.67492 1.68293 Alpha virt. eigenvalues -- 1.68916 1.69978 1.70491 1.71216 1.71572 Alpha virt. eigenvalues -- 1.72509 1.73299 1.74099 1.74554 1.75401 Alpha virt. eigenvalues -- 1.77004 1.77494 1.77910 1.79106 1.79867 Alpha virt. eigenvalues -- 1.80378 1.80736 1.82050 1.82435 1.83546 Alpha virt. eigenvalues -- 1.84158 1.84440 1.84943 1.86294 1.86332 Alpha virt. eigenvalues -- 1.87873 1.88336 1.88628 1.89595 1.90337 Alpha virt. eigenvalues -- 1.92242 1.93196 1.93850 1.94474 1.94996 Alpha virt. eigenvalues -- 1.96073 1.96886 1.97340 1.98129 1.98800 Alpha virt. eigenvalues -- 1.99872 2.00945 2.01533 2.02343 2.03920 Alpha virt. eigenvalues -- 2.04385 2.05176 2.05968 2.06806 2.07933 Alpha virt. eigenvalues -- 2.09031 2.09965 2.11146 2.11762 2.12262 Alpha virt. eigenvalues -- 2.13243 2.14156 2.15025 2.16357 2.17073 Alpha virt. eigenvalues -- 2.17861 2.19378 2.19969 2.20466 2.21093 Alpha virt. eigenvalues -- 2.21682 2.22623 2.23669 2.24377 2.25554 Alpha virt. eigenvalues -- 2.27090 2.27336 2.28162 2.28395 2.30332 Alpha virt. eigenvalues -- 2.30739 2.31670 2.32702 2.34189 2.35314 Alpha virt. eigenvalues -- 2.35715 2.35984 2.36941 2.37820 2.39494 Alpha virt. eigenvalues -- 2.41278 2.41775 2.42524 2.43342 2.45228 Alpha virt. eigenvalues -- 2.45522 2.47961 2.48018 2.48686 2.51335 Alpha virt. eigenvalues -- 2.53733 2.54763 2.55035 2.56157 2.59594 Alpha virt. eigenvalues -- 2.60331 2.62420 2.63214 2.65111 2.65317 Alpha virt. eigenvalues -- 2.68051 2.69798 2.70995 2.73913 2.74721 Alpha virt. eigenvalues -- 2.76500 2.77723 2.78786 2.81028 2.82867 Alpha virt. eigenvalues -- 2.84420 2.84492 2.86824 2.88333 2.90569 Alpha virt. eigenvalues -- 2.92019 2.93300 2.97203 2.98822 2.99084 Alpha virt. eigenvalues -- 3.01212 3.02218 3.05273 3.06152 3.07585 Alpha virt. eigenvalues -- 3.09173 3.10767 3.12318 3.13927 3.16501 Alpha virt. eigenvalues -- 3.18893 3.21061 3.23001 3.23155 3.25558 Alpha virt. eigenvalues -- 3.26167 3.27414 3.29034 3.29403 3.31836 Alpha virt. eigenvalues -- 3.33568 3.34149 3.34990 3.38538 3.39147 Alpha virt. eigenvalues -- 3.40328 3.41482 3.42898 3.44525 3.45617 Alpha virt. eigenvalues -- 3.46033 3.46879 3.47979 3.48429 3.50256 Alpha virt. eigenvalues -- 3.51396 3.51928 3.52619 3.54326 3.56121 Alpha virt. eigenvalues -- 3.56376 3.56792 3.57819 3.58329 3.60201 Alpha virt. eigenvalues -- 3.61109 3.62289 3.62659 3.64633 3.65555 Alpha virt. eigenvalues -- 3.66108 3.66767 3.67864 3.68988 3.69924 Alpha virt. eigenvalues -- 3.71385 3.71924 3.72589 3.73646 3.74487 Alpha virt. eigenvalues -- 3.75341 3.77672 3.78578 3.79472 3.80481 Alpha virt. eigenvalues -- 3.81228 3.82552 3.83139 3.85444 3.86695 Alpha virt. eigenvalues -- 3.87678 3.88513 3.90573 3.90979 3.93262 Alpha virt. eigenvalues -- 3.93760 3.94308 3.95052 3.97475 3.98115 Alpha virt. eigenvalues -- 3.98493 3.99303 4.00893 4.02074 4.03712 Alpha virt. eigenvalues -- 4.04130 4.05830 4.06155 4.07499 4.07858 Alpha virt. eigenvalues -- 4.09485 4.10267 4.11327 4.14122 4.15070 Alpha virt. eigenvalues -- 4.15363 4.16399 4.18036 4.18659 4.19602 Alpha virt. eigenvalues -- 4.20448 4.22063 4.22896 4.24381 4.26147 Alpha virt. eigenvalues -- 4.26654 4.28289 4.29100 4.32071 4.33079 Alpha virt. eigenvalues -- 4.34069 4.34672 4.36095 4.38508 4.39177 Alpha virt. eigenvalues -- 4.40737 4.41912 4.43942 4.45793 4.46355 Alpha virt. eigenvalues -- 4.49091 4.49759 4.50595 4.52330 4.53679 Alpha virt. eigenvalues -- 4.54702 4.56050 4.57136 4.58870 4.59453 Alpha virt. eigenvalues -- 4.61018 4.61724 4.62576 4.64212 4.64875 Alpha virt. eigenvalues -- 4.65500 4.66321 4.68642 4.69070 4.70555 Alpha virt. eigenvalues -- 4.72239 4.73600 4.74321 4.75399 4.77346 Alpha virt. eigenvalues -- 4.79094 4.81148 4.82451 4.83988 4.85435 Alpha virt. eigenvalues -- 4.86165 4.88868 4.89511 4.90034 4.91510 Alpha virt. eigenvalues -- 4.93565 4.95113 4.97009 4.97944 4.98731 Alpha virt. eigenvalues -- 4.99972 5.02968 5.03810 5.04518 5.07155 Alpha virt. eigenvalues -- 5.08627 5.09615 5.10365 5.12441 5.13379 Alpha virt. eigenvalues -- 5.14064 5.15235 5.16869 5.19358 5.19447 Alpha virt. eigenvalues -- 5.20934 5.22510 5.23566 5.24977 5.25627 Alpha virt. eigenvalues -- 5.27229 5.28577 5.30164 5.31201 5.33491 Alpha virt. eigenvalues -- 5.34199 5.34529 5.35899 5.38831 5.40791 Alpha virt. eigenvalues -- 5.42308 5.44486 5.46092 5.47535 5.48989 Alpha virt. eigenvalues -- 5.50029 5.52534 5.55176 5.56838 5.57403 Alpha virt. eigenvalues -- 5.59437 5.60486 5.61049 5.68273 5.69520 Alpha virt. eigenvalues -- 5.70783 5.76053 5.77498 5.80549 5.85189 Alpha virt. eigenvalues -- 5.87220 5.89533 5.90445 5.92926 5.93521 Alpha virt. eigenvalues -- 5.96214 5.97255 5.98733 5.99312 6.01571 Alpha virt. eigenvalues -- 6.04027 6.06421 6.06811 6.10496 6.11418 Alpha virt. eigenvalues -- 6.15332 6.23142 6.27628 6.31673 6.33060 Alpha virt. eigenvalues -- 6.36427 6.40524 6.44108 6.44685 6.49595 Alpha virt. eigenvalues -- 6.50447 6.51662 6.54138 6.56576 6.57736 Alpha virt. eigenvalues -- 6.60095 6.62126 6.65949 6.67095 6.68593 Alpha virt. eigenvalues -- 6.69625 6.71087 6.71950 6.73680 6.75149 Alpha virt. eigenvalues -- 6.78318 6.82342 6.85011 6.86267 6.91540 Alpha virt. eigenvalues -- 6.96420 6.99015 7.00845 7.01626 7.05279 Alpha virt. eigenvalues -- 7.06682 7.09367 7.10908 7.14112 7.17282 Alpha virt. eigenvalues -- 7.20111 7.23239 7.26986 7.29329 7.33263 Alpha virt. eigenvalues -- 7.39160 7.44764 7.49033 7.50499 7.55860 Alpha virt. eigenvalues -- 7.72881 7.79442 7.86489 7.91059 7.97814 Alpha virt. eigenvalues -- 8.30701 8.41980 8.47003 13.83227 15.79123 Alpha virt. eigenvalues -- 15.94193 15.95228 17.53637 17.80326 18.05464 Alpha virt. eigenvalues -- 18.22158 18.52005 19.64425 Beta occ. eigenvalues -- -19.37398 -19.31761 -19.31155 -19.30129 -10.36489 Beta occ. eigenvalues -- -10.36198 -10.30793 -10.28843 -10.28766 -10.28519 Beta occ. eigenvalues -- -1.29104 -1.23405 -1.02674 -0.97408 -0.88795 Beta occ. eigenvalues -- -0.87132 -0.80736 -0.78385 -0.72546 -0.66957 Beta occ. eigenvalues -- -0.63291 -0.61266 -0.59822 -0.57666 -0.56089 Beta occ. eigenvalues -- -0.54265 -0.52966 -0.50671 -0.50154 -0.48549 Beta occ. eigenvalues -- -0.48406 -0.48283 -0.47450 -0.45349 -0.44435 Beta occ. eigenvalues -- -0.44117 -0.42331 -0.37975 -0.36247 -0.35796 Beta virt. eigenvalues -- -0.04271 0.02569 0.03366 0.03611 0.04228 Beta virt. eigenvalues -- 0.05189 0.05311 0.05818 0.05892 0.06165 Beta virt. eigenvalues -- 0.07640 0.07762 0.08128 0.08750 0.09790 Beta virt. eigenvalues -- 0.10677 0.10855 0.11381 0.11448 0.11907 Beta virt. eigenvalues -- 0.12048 0.12850 0.13124 0.13377 0.13745 Beta virt. eigenvalues -- 0.14469 0.14722 0.14962 0.15071 0.15701 Beta virt. eigenvalues -- 0.16115 0.16445 0.16577 0.17536 0.18069 Beta virt. eigenvalues -- 0.18527 0.18676 0.19598 0.19962 0.20394 Beta virt. eigenvalues -- 0.20760 0.21519 0.22011 0.22482 0.22764 Beta virt. eigenvalues -- 0.23299 0.23993 0.24599 0.25331 0.25379 Beta virt. eigenvalues -- 0.25865 0.26202 0.26531 0.27355 0.27587 Beta virt. eigenvalues -- 0.27866 0.28059 0.28551 0.28704 0.29409 Beta virt. eigenvalues -- 0.30179 0.30622 0.30894 0.31139 0.31668 Beta virt. eigenvalues -- 0.31773 0.32563 0.32670 0.33115 0.34137 Beta virt. eigenvalues -- 0.34549 0.34817 0.35256 0.35696 0.36482 Beta virt. eigenvalues -- 0.36958 0.37221 0.37679 0.38252 0.38529 Beta virt. eigenvalues -- 0.38699 0.39309 0.39629 0.40009 0.40267 Beta virt. eigenvalues -- 0.41088 0.41428 0.41897 0.42181 0.43107 Beta virt. eigenvalues -- 0.43406 0.43536 0.43669 0.44056 0.44526 Beta virt. eigenvalues -- 0.44948 0.44980 0.46101 0.46292 0.46764 Beta virt. eigenvalues -- 0.46879 0.47558 0.48053 0.48576 0.48848 Beta virt. eigenvalues -- 0.49247 0.50169 0.50487 0.50585 0.51273 Beta virt. eigenvalues -- 0.51957 0.52351 0.52725 0.53008 0.53479 Beta virt. eigenvalues -- 0.54252 0.54720 0.55349 0.55627 0.56221 Beta virt. eigenvalues -- 0.56290 0.56775 0.57733 0.57995 0.58275 Beta virt. eigenvalues -- 0.59282 0.60005 0.60264 0.60983 0.61376 Beta virt. eigenvalues -- 0.62084 0.62744 0.63256 0.63844 0.64682 Beta virt. eigenvalues -- 0.64963 0.65377 0.66099 0.66231 0.67426 Beta virt. eigenvalues -- 0.68053 0.68347 0.69431 0.70505 0.71249 Beta virt. eigenvalues -- 0.71768 0.72266 0.72473 0.73207 0.74438 Beta virt. eigenvalues -- 0.74945 0.75728 0.76076 0.77285 0.77435 Beta virt. eigenvalues -- 0.78039 0.78545 0.79205 0.79516 0.79830 Beta virt. eigenvalues -- 0.80618 0.80897 0.81627 0.82600 0.83095 Beta virt. eigenvalues -- 0.83827 0.84477 0.84714 0.84973 0.85882 Beta virt. eigenvalues -- 0.85929 0.87069 0.87746 0.88140 0.88548 Beta virt. eigenvalues -- 0.89482 0.89665 0.90103 0.90531 0.91610 Beta virt. eigenvalues -- 0.91992 0.92318 0.92808 0.92910 0.93826 Beta virt. eigenvalues -- 0.94176 0.94449 0.95037 0.95956 0.96416 Beta virt. eigenvalues -- 0.97014 0.97193 0.97914 0.98409 0.99187 Beta virt. eigenvalues -- 0.99658 1.01257 1.01498 1.01722 1.02507 Beta virt. eigenvalues -- 1.02635 1.03836 1.04451 1.05068 1.05772 Beta virt. eigenvalues -- 1.06221 1.07342 1.07814 1.08023 1.08496 Beta virt. eigenvalues -- 1.09562 1.09875 1.10220 1.10836 1.11348 Beta virt. eigenvalues -- 1.12457 1.12485 1.13168 1.13835 1.14251 Beta virt. eigenvalues -- 1.15353 1.15833 1.16654 1.16913 1.18460 Beta virt. eigenvalues -- 1.19053 1.19545 1.20223 1.20680 1.21325 Beta virt. eigenvalues -- 1.21736 1.22257 1.22663 1.23781 1.24594 Beta virt. eigenvalues -- 1.24940 1.25514 1.25992 1.27303 1.27343 Beta virt. eigenvalues -- 1.28057 1.29050 1.30066 1.30510 1.30918 Beta virt. eigenvalues -- 1.31973 1.32346 1.33905 1.34600 1.35440 Beta virt. eigenvalues -- 1.36443 1.37351 1.37646 1.38677 1.39094 Beta virt. eigenvalues -- 1.39508 1.40077 1.41097 1.41656 1.41998 Beta virt. eigenvalues -- 1.42531 1.44718 1.44903 1.45418 1.46029 Beta virt. eigenvalues -- 1.46379 1.46743 1.47213 1.47764 1.48663 Beta virt. eigenvalues -- 1.49460 1.50141 1.50789 1.50981 1.52057 Beta virt. eigenvalues -- 1.53022 1.53624 1.55019 1.55631 1.55910 Beta virt. eigenvalues -- 1.56188 1.57182 1.57530 1.58545 1.59222 Beta virt. eigenvalues -- 1.59820 1.60412 1.60926 1.61300 1.61494 Beta virt. eigenvalues -- 1.62126 1.62437 1.63539 1.64286 1.65106 Beta virt. eigenvalues -- 1.65835 1.66017 1.66556 1.67341 1.67544 Beta virt. eigenvalues -- 1.68345 1.68969 1.70063 1.70514 1.71324 Beta virt. eigenvalues -- 1.71636 1.72589 1.73416 1.74129 1.74627 Beta virt. eigenvalues -- 1.75463 1.77060 1.77579 1.77992 1.79146 Beta virt. eigenvalues -- 1.79905 1.80479 1.80852 1.82195 1.82541 Beta virt. eigenvalues -- 1.83595 1.84252 1.84544 1.85002 1.86391 Beta virt. eigenvalues -- 1.86444 1.87955 1.88512 1.88856 1.89653 Beta virt. eigenvalues -- 1.90401 1.92327 1.93244 1.93945 1.94511 Beta virt. eigenvalues -- 1.95100 1.96134 1.96986 1.97427 1.98232 Beta virt. eigenvalues -- 1.98951 1.99997 2.01087 2.01606 2.02444 Beta virt. eigenvalues -- 2.04032 2.04454 2.05456 2.06207 2.06888 Beta virt. eigenvalues -- 2.08150 2.09110 2.10255 2.11278 2.11866 Beta virt. eigenvalues -- 2.12365 2.13342 2.14208 2.15217 2.16612 Beta virt. eigenvalues -- 2.17333 2.18298 2.19509 2.20418 2.21028 Beta virt. eigenvalues -- 2.21242 2.21956 2.22969 2.23933 2.24873 Beta virt. eigenvalues -- 2.26085 2.27334 2.27520 2.28387 2.28672 Beta virt. eigenvalues -- 2.30565 2.30827 2.31871 2.32829 2.34346 Beta virt. eigenvalues -- 2.35547 2.35853 2.36097 2.37212 2.38148 Beta virt. eigenvalues -- 2.39624 2.41586 2.42036 2.42963 2.43560 Beta virt. eigenvalues -- 2.45424 2.45759 2.48137 2.48279 2.48879 Beta virt. eigenvalues -- 2.51695 2.54161 2.55106 2.55234 2.56314 Beta virt. eigenvalues -- 2.59893 2.60503 2.62577 2.63580 2.65270 Beta virt. eigenvalues -- 2.65612 2.68390 2.69988 2.71194 2.74008 Beta virt. eigenvalues -- 2.74942 2.76687 2.77916 2.78995 2.81250 Beta virt. eigenvalues -- 2.83207 2.84616 2.84816 2.87009 2.88518 Beta virt. eigenvalues -- 2.90930 2.92162 2.93655 2.97375 2.99045 Beta virt. eigenvalues -- 2.99284 3.01308 3.02385 3.05562 3.06482 Beta virt. eigenvalues -- 3.07723 3.09314 3.10876 3.12533 3.14115 Beta virt. eigenvalues -- 3.16753 3.19231 3.21199 3.23035 3.23448 Beta virt. eigenvalues -- 3.25600 3.26239 3.27527 3.29250 3.29689 Beta virt. eigenvalues -- 3.32078 3.33665 3.34287 3.35508 3.38651 Beta virt. eigenvalues -- 3.39255 3.40585 3.41773 3.43017 3.44704 Beta virt. eigenvalues -- 3.45704 3.46124 3.46949 3.48126 3.48666 Beta virt. eigenvalues -- 3.50407 3.51456 3.52012 3.52654 3.54441 Beta virt. eigenvalues -- 3.56190 3.56393 3.56859 3.57884 3.58446 Beta virt. eigenvalues -- 3.60260 3.61180 3.62365 3.62809 3.64665 Beta virt. eigenvalues -- 3.65687 3.66156 3.66797 3.67923 3.69038 Beta virt. eigenvalues -- 3.69960 3.71420 3.71989 3.72630 3.73695 Beta virt. eigenvalues -- 3.74524 3.75367 3.77727 3.78612 3.79525 Beta virt. eigenvalues -- 3.80562 3.81281 3.82576 3.83267 3.85485 Beta virt. eigenvalues -- 3.86748 3.87714 3.88582 3.90637 3.91019 Beta virt. eigenvalues -- 3.93312 3.93832 3.94403 3.95104 3.97510 Beta virt. eigenvalues -- 3.98167 3.98530 3.99379 4.00948 4.02155 Beta virt. eigenvalues -- 4.03771 4.04218 4.05879 4.06204 4.07527 Beta virt. eigenvalues -- 4.07917 4.09542 4.10389 4.11410 4.14179 Beta virt. eigenvalues -- 4.15160 4.15488 4.16539 4.18100 4.18829 Beta virt. eigenvalues -- 4.19645 4.20552 4.22226 4.23177 4.24444 Beta virt. eigenvalues -- 4.26232 4.26690 4.28368 4.29186 4.32142 Beta virt. eigenvalues -- 4.33117 4.34110 4.34904 4.36175 4.38599 Beta virt. eigenvalues -- 4.39330 4.40830 4.42134 4.44136 4.45982 Beta virt. eigenvalues -- 4.46587 4.49693 4.49837 4.50709 4.52402 Beta virt. eigenvalues -- 4.53891 4.54896 4.56172 4.57844 4.59177 Beta virt. eigenvalues -- 4.59535 4.61359 4.61816 4.62760 4.64403 Beta virt. eigenvalues -- 4.64915 4.65738 4.67086 4.68662 4.69276 Beta virt. eigenvalues -- 4.70677 4.72642 4.73729 4.74392 4.75449 Beta virt. eigenvalues -- 4.77561 4.79397 4.81338 4.82559 4.84106 Beta virt. eigenvalues -- 4.85672 4.86380 4.89009 4.89647 4.90148 Beta virt. eigenvalues -- 4.91673 4.93688 4.95525 4.97077 4.98079 Beta virt. eigenvalues -- 4.98806 5.00443 5.03178 5.04075 5.04908 Beta virt. eigenvalues -- 5.07206 5.08719 5.09668 5.10398 5.12526 Beta virt. eigenvalues -- 5.13457 5.14178 5.15271 5.16895 5.19403 Beta virt. eigenvalues -- 5.19540 5.20967 5.22599 5.23617 5.25093 Beta virt. eigenvalues -- 5.25675 5.27320 5.28639 5.30235 5.31273 Beta virt. eigenvalues -- 5.33592 5.34273 5.34572 5.36094 5.38869 Beta virt. eigenvalues -- 5.40842 5.42396 5.44596 5.46129 5.47593 Beta virt. eigenvalues -- 5.49046 5.50072 5.52576 5.55278 5.56938 Beta virt. eigenvalues -- 5.57447 5.59512 5.60529 5.61115 5.68452 Beta virt. eigenvalues -- 5.69570 5.70821 5.76191 5.77590 5.80712 Beta virt. eigenvalues -- 5.85371 5.87360 5.89655 5.90918 5.93082 Beta virt. eigenvalues -- 5.93905 5.96551 5.97749 5.99155 6.00034 Beta virt. eigenvalues -- 6.01918 6.04740 6.06714 6.07190 6.10751 Beta virt. eigenvalues -- 6.11768 6.15500 6.23333 6.29083 6.33857 Beta virt. eigenvalues -- 6.34842 6.36857 6.41492 6.46136 6.47252 Beta virt. eigenvalues -- 6.50411 6.51503 6.52592 6.54566 6.57691 Beta virt. eigenvalues -- 6.58392 6.60306 6.62438 6.66239 6.67516 Beta virt. eigenvalues -- 6.69218 6.70746 6.72180 6.72320 6.74363 Beta virt. eigenvalues -- 6.75831 6.79648 6.85080 6.87079 6.87944 Beta virt. eigenvalues -- 6.94952 6.97509 6.99284 7.01527 7.03536 Beta virt. eigenvalues -- 7.05837 7.06867 7.11910 7.12292 7.14595 Beta virt. eigenvalues -- 7.18538 7.22538 7.24326 7.28191 7.30122 Beta virt. eigenvalues -- 7.35519 7.39626 7.46512 7.50728 7.50941 Beta virt. eigenvalues -- 7.56865 7.72942 7.79522 7.86863 7.91788 Beta virt. eigenvalues -- 7.98980 8.30756 8.42917 8.47062 13.85999 Beta virt. eigenvalues -- 15.79193 15.95106 15.95638 17.53644 17.80365 Beta virt. eigenvalues -- 18.05488 18.22155 18.52014 19.64423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408564 0.418187 -0.012443 0.014078 -0.008130 -0.116266 2 C 0.418187 7.162000 0.321047 0.556812 -0.845394 -0.255620 3 H -0.012443 0.321047 0.422680 -0.028337 0.009368 -0.004643 4 H 0.014078 0.556812 -0.028337 0.486526 -0.165544 -0.017605 5 C -0.008130 -0.845394 0.009368 -0.165544 7.527031 -0.501752 6 C -0.116266 -0.255620 -0.004643 -0.017605 -0.501752 6.565769 7 H -0.007342 0.013366 0.015389 -0.003420 -0.334424 0.305032 8 C -0.008821 -0.034710 0.006146 0.003326 -0.095223 -0.317983 9 H -0.001870 0.012521 0.000792 0.001549 -0.010034 -0.024657 10 H -0.015869 -0.035155 -0.013183 -0.000428 -0.113729 -0.057838 11 C 0.001570 -0.003714 -0.000034 -0.000605 0.010987 0.007793 12 H 0.000507 0.002623 0.000200 -0.000099 0.006328 -0.013337 13 H 0.000521 0.000836 -0.000164 0.000191 0.020642 -0.011937 14 H -0.000011 0.001088 -0.000522 0.000050 -0.002587 -0.026969 15 C 0.021258 -0.037909 -0.032227 -0.037430 -0.561479 -0.047725 16 H 0.001853 -0.014221 0.004324 -0.003544 0.037608 -0.045436 17 H 0.003345 0.028997 -0.004118 0.003511 -0.082845 -0.052711 18 H -0.005300 -0.046996 -0.000237 -0.022410 -0.123077 0.044322 19 O 0.016594 0.030112 -0.006964 0.034572 -0.691961 0.160618 20 O -0.003455 0.009941 0.002770 -0.007576 -0.070228 -0.034507 21 H -0.000361 0.005407 0.000245 -0.000249 0.035336 0.003590 22 O 0.019587 0.042259 -0.005492 0.009680 0.041005 -0.231875 23 O 0.008247 -0.005337 0.001977 -0.001150 0.024978 -0.155681 7 8 9 10 11 12 1 H -0.007342 -0.008821 -0.001870 -0.015869 0.001570 0.000507 2 C 0.013366 -0.034710 0.012521 -0.035155 -0.003714 0.002623 3 H 0.015389 0.006146 0.000792 -0.013183 -0.000034 0.000200 4 H -0.003420 0.003326 0.001549 -0.000428 -0.000605 -0.000099 5 C -0.334424 -0.095223 -0.010034 -0.113729 0.010987 0.006328 6 C 0.305032 -0.317983 -0.024657 -0.057838 0.007793 -0.013337 7 H 0.904437 -0.170523 0.003322 0.008092 -0.000128 -0.004827 8 C -0.170523 6.588616 0.357972 0.558047 -0.170177 -0.004930 9 H 0.003322 0.357972 0.393653 -0.020067 -0.038302 0.000598 10 H 0.008092 0.558047 -0.020067 0.546330 -0.053873 -0.007668 11 C -0.000128 -0.170177 -0.038302 -0.053873 6.134130 0.388014 12 H -0.004827 -0.004930 0.000598 -0.007668 0.388014 0.363093 13 H -0.015165 -0.005299 -0.005182 -0.012665 0.391942 0.010574 14 H -0.012214 -0.021928 -0.010880 -0.001057 0.432181 -0.010193 15 C -0.095094 -0.056536 0.005543 0.006145 -0.015520 0.001335 16 H 0.017918 -0.007376 -0.010526 -0.000130 0.000860 0.000019 17 H -0.045827 -0.007006 -0.000448 -0.002893 -0.002800 0.000371 18 H -0.000304 0.004540 0.000819 0.002351 -0.000836 0.000003 19 O 0.086271 0.000363 0.000477 0.009923 -0.001192 -0.000672 20 O -0.049635 0.009738 0.001043 -0.001004 0.001460 0.000632 21 H -0.018890 -0.004540 -0.000004 -0.000706 0.000068 0.000097 22 O -0.081348 0.067665 -0.002876 0.029993 -0.006747 -0.006371 23 O 0.037872 -0.006468 -0.000208 -0.005096 0.007249 0.003448 13 14 15 16 17 18 1 H 0.000521 -0.000011 0.021258 0.001853 0.003345 -0.005300 2 C 0.000836 0.001088 -0.037909 -0.014221 0.028997 -0.046996 3 H -0.000164 -0.000522 -0.032227 0.004324 -0.004118 -0.000237 4 H 0.000191 0.000050 -0.037430 -0.003544 0.003511 -0.022410 5 C 0.020642 -0.002587 -0.561479 0.037608 -0.082845 -0.123077 6 C -0.011937 -0.026969 -0.047725 -0.045436 -0.052711 0.044322 7 H -0.015165 -0.012214 -0.095094 0.017918 -0.045827 -0.000304 8 C -0.005299 -0.021928 -0.056536 -0.007376 -0.007006 0.004540 9 H -0.005182 -0.010880 0.005543 -0.010526 -0.000448 0.000819 10 H -0.012665 -0.001057 0.006145 -0.000130 -0.002893 0.002351 11 C 0.391942 0.432181 -0.015520 0.000860 -0.002800 -0.000836 12 H 0.010574 -0.010193 0.001335 0.000019 0.000371 0.000003 13 H 0.368661 -0.003790 -0.003443 -0.000405 0.001016 -0.000464 14 H -0.003790 0.390700 0.001995 -0.000107 0.000067 0.000075 15 C -0.003443 0.001995 6.814774 0.305380 0.491293 0.524428 16 H -0.000405 -0.000107 0.305380 0.427598 -0.030476 -0.021154 17 H 0.001016 0.000067 0.491293 -0.030476 0.425452 -0.007047 18 H -0.000464 0.000075 0.524428 -0.021154 -0.007047 0.454178 19 O -0.000491 -0.000140 0.094362 -0.003426 0.013592 0.006687 20 O 0.000936 0.000309 0.004002 0.004982 0.006293 -0.001545 21 H -0.000011 0.000152 0.003168 -0.002847 0.003149 0.001738 22 O -0.001436 0.003383 0.025077 0.005437 0.006359 -0.003185 23 O -0.002933 -0.001064 -0.000443 0.000005 -0.002762 0.000917 19 20 21 22 23 1 H 0.016594 -0.003455 -0.000361 0.019587 0.008247 2 C 0.030112 0.009941 0.005407 0.042259 -0.005337 3 H -0.006964 0.002770 0.000245 -0.005492 0.001977 4 H 0.034572 -0.007576 -0.000249 0.009680 -0.001150 5 C -0.691961 -0.070228 0.035336 0.041005 0.024978 6 C 0.160618 -0.034507 0.003590 -0.231875 -0.155681 7 H 0.086271 -0.049635 -0.018890 -0.081348 0.037872 8 C 0.000363 0.009738 -0.004540 0.067665 -0.006468 9 H 0.000477 0.001043 -0.000004 -0.002876 -0.000208 10 H 0.009923 -0.001004 -0.000706 0.029993 -0.005096 11 C -0.001192 0.001460 0.000068 -0.006747 0.007249 12 H -0.000672 0.000632 0.000097 -0.006371 0.003448 13 H -0.000491 0.000936 -0.000011 -0.001436 -0.002933 14 H -0.000140 0.000309 0.000152 0.003383 -0.001064 15 C 0.094362 0.004002 0.003168 0.025077 -0.000443 16 H -0.003426 0.004982 -0.002847 0.005437 0.000005 17 H 0.013592 0.006293 0.003149 0.006359 -0.002762 18 H 0.006687 -0.001545 0.001738 -0.003185 0.000917 19 O 9.074241 -0.208171 0.019142 -0.006646 -0.022783 20 O -0.208171 8.601091 0.165369 0.012268 -0.002300 21 H 0.019142 0.165369 0.545351 -0.007407 0.000261 22 O -0.006646 0.012268 -0.007407 8.702002 -0.289369 23 O -0.022783 -0.002300 0.000261 -0.289369 8.835129 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002539 -0.008589 -0.002126 -0.002969 0.009806 0.003984 2 C -0.008589 0.009851 -0.001688 0.003841 -0.053207 0.020183 3 H -0.002126 -0.001688 -0.001416 0.000913 -0.008692 0.008199 4 H -0.002969 0.003841 0.000913 0.003490 -0.021206 0.008238 5 C 0.009806 -0.053207 -0.008692 -0.021206 0.197184 -0.005385 6 C 0.003984 0.020183 0.008199 0.008238 -0.005385 -0.036923 7 H -0.000303 0.009308 0.000812 0.001225 -0.068167 0.003880 8 C 0.000212 0.005457 0.000577 0.001437 0.014614 -0.023682 9 H -0.000494 0.002782 -0.000228 0.000334 -0.009958 0.003341 10 H 0.001153 0.006530 0.002899 0.000480 0.002108 0.010180 11 C -0.000310 -0.000291 -0.000075 0.000151 -0.003105 -0.006061 12 H -0.000032 -0.000065 -0.000052 -0.000028 -0.000342 0.002471 13 H -0.000050 -0.000333 -0.000086 0.000014 0.001483 -0.004867 14 H 0.000006 -0.000141 -0.000030 0.000038 0.003109 -0.013631 15 C 0.001190 -0.001259 0.000949 0.000145 0.008701 -0.010989 16 H -0.000164 0.000548 -0.000096 0.000740 -0.010877 0.004739 17 H -0.000177 -0.002000 -0.000289 -0.000491 -0.005462 0.004668 18 H 0.000231 0.003252 0.000543 0.000700 0.010484 -0.008899 19 O -0.000350 0.002883 0.000657 0.001563 -0.015529 0.002432 20 O -0.000501 0.000510 0.000038 0.000443 -0.013795 0.007026 21 H -0.000101 0.000087 -0.000027 0.000000 0.002852 -0.000922 22 O -0.006701 0.007511 -0.000585 0.001494 -0.063030 0.037811 23 O 0.001575 -0.005864 -0.000331 -0.001032 0.040247 -0.023110 7 8 9 10 11 12 1 H -0.000303 0.000212 -0.000494 0.001153 -0.000310 -0.000032 2 C 0.009308 0.005457 0.002782 0.006530 -0.000291 -0.000065 3 H 0.000812 0.000577 -0.000228 0.002899 -0.000075 -0.000052 4 H 0.001225 0.001437 0.000334 0.000480 0.000151 -0.000028 5 C -0.068167 0.014614 -0.009958 0.002108 -0.003105 -0.000342 6 C 0.003880 -0.023682 0.003341 0.010180 -0.006061 0.002471 7 H 0.094085 -0.023099 0.005371 0.003480 0.000080 0.001507 8 C -0.023099 0.025620 -0.007606 -0.017312 0.009066 -0.001839 9 H 0.005371 -0.007606 0.004424 0.006261 -0.002237 0.000287 10 H 0.003480 -0.017312 0.006261 -0.014671 0.003272 0.001603 11 C 0.000080 0.009066 -0.002237 0.003272 0.002598 0.000359 12 H 0.001507 -0.001839 0.000287 0.001603 0.000359 0.002052 13 H -0.006164 0.004333 -0.001001 0.000993 -0.000806 -0.001448 14 H -0.003690 0.007535 -0.002224 -0.003201 -0.002916 -0.003667 15 C -0.003594 -0.004740 -0.000749 -0.001547 -0.000398 0.000077 16 H 0.002328 0.000532 0.001018 0.000663 0.000057 0.000002 17 H -0.000227 -0.000046 -0.000065 0.000414 0.000027 0.000022 18 H -0.001060 0.000452 0.000054 -0.000349 -0.000008 0.000000 19 O 0.002310 0.000047 0.000364 -0.000196 0.000064 -0.000004 20 O 0.003487 0.000569 0.000107 0.000257 0.000188 -0.000009 21 H -0.001476 0.000109 -0.000039 0.000102 0.000010 0.000017 22 O -0.018803 0.023421 0.001023 -0.005255 -0.001877 -0.000458 23 O 0.007217 -0.008753 -0.000318 0.000378 0.002082 0.000511 13 14 15 16 17 18 1 H -0.000050 0.000006 0.001190 -0.000164 -0.000177 0.000231 2 C -0.000333 -0.000141 -0.001259 0.000548 -0.002000 0.003252 3 H -0.000086 -0.000030 0.000949 -0.000096 -0.000289 0.000543 4 H 0.000014 0.000038 0.000145 0.000740 -0.000491 0.000700 5 C 0.001483 0.003109 0.008701 -0.010877 -0.005462 0.010484 6 C -0.004867 -0.013631 -0.010989 0.004739 0.004668 -0.008899 7 H -0.006164 -0.003690 -0.003594 0.002328 -0.000227 -0.001060 8 C 0.004333 0.007535 -0.004740 0.000532 -0.000046 0.000452 9 H -0.001001 -0.002224 -0.000749 0.001018 -0.000065 0.000054 10 H 0.000993 -0.003201 -0.001547 0.000663 0.000414 -0.000349 11 C -0.000806 -0.002916 -0.000398 0.000057 0.000027 -0.000008 12 H -0.001448 -0.003667 0.000077 0.000002 0.000022 0.000000 13 H 0.001720 0.003350 -0.000074 -0.000033 -0.000197 0.000052 14 H 0.003350 0.014072 -0.000327 -0.000062 -0.000051 0.000020 15 C -0.000074 -0.000327 0.016853 -0.000569 0.005272 -0.004748 16 H -0.000033 -0.000062 -0.000569 0.001006 -0.001517 0.000852 17 H -0.000197 -0.000051 0.005272 -0.001517 -0.002011 0.002176 18 H 0.000052 0.000020 -0.004748 0.000852 0.002176 -0.004058 19 O -0.000026 -0.000007 0.000958 0.000202 0.000154 -0.000521 20 O -0.000033 -0.000014 -0.000300 0.000224 -0.000197 0.000036 21 H -0.000001 -0.000014 -0.000051 -0.000035 0.000071 0.000061 22 O 0.004074 0.003462 0.000280 0.000236 -0.000204 0.000448 23 O -0.000740 -0.000758 -0.000631 -0.000283 -0.000043 0.000026 19 20 21 22 23 1 H -0.000350 -0.000501 -0.000101 -0.006701 0.001575 2 C 0.002883 0.000510 0.000087 0.007511 -0.005864 3 H 0.000657 0.000038 -0.000027 -0.000585 -0.000331 4 H 0.001563 0.000443 0.000000 0.001494 -0.001032 5 C -0.015529 -0.013795 0.002852 -0.063030 0.040247 6 C 0.002432 0.007026 -0.000922 0.037811 -0.023110 7 H 0.002310 0.003487 -0.001476 -0.018803 0.007217 8 C 0.000047 0.000569 0.000109 0.023421 -0.008753 9 H 0.000364 0.000107 -0.000039 0.001023 -0.000318 10 H -0.000196 0.000257 0.000102 -0.005255 0.000378 11 C 0.000064 0.000188 0.000010 -0.001877 0.002082 12 H -0.000004 -0.000009 0.000017 -0.000458 0.000511 13 H -0.000026 -0.000033 -0.000001 0.004074 -0.000740 14 H -0.000007 -0.000014 -0.000014 0.003462 -0.000758 15 C 0.000958 -0.000300 -0.000051 0.000280 -0.000631 16 H 0.000202 0.000224 -0.000035 0.000236 -0.000283 17 H 0.000154 -0.000197 0.000071 -0.000204 -0.000043 18 H -0.000521 0.000036 0.000061 0.000448 0.000026 19 O 0.005923 0.001182 -0.000331 0.006665 -0.004401 20 O 0.001182 0.000962 -0.000102 0.001625 -0.004116 21 H -0.000331 -0.000102 -0.000337 -0.000708 -0.000432 22 O 0.006665 0.001625 -0.000708 0.468289 -0.159465 23 O -0.004401 -0.004116 -0.000432 -0.159465 0.848115 Mulliken charges and spin densities: 1 2 1 H 0.265557 -0.002173 2 C -1.326140 -0.000695 3 H 0.323427 -0.000131 4 H 0.178102 -0.000483 5 C 1.893125 0.011832 6 C 0.829419 -0.017318 7 H 0.447442 0.008507 8 C -0.684895 0.006905 9 H 0.346765 0.000446 10 H 0.180481 -0.001759 11 C -1.082325 -0.000130 12 H 0.270256 0.000964 13 H 0.268065 0.000160 14 H 0.261462 0.000858 15 C -1.410955 0.004449 16 H 0.333662 -0.000489 17 H 0.255487 -0.000173 18 H 0.192498 -0.000256 19 O -0.604507 0.004037 20 O -0.442413 -0.002412 21 H 0.251942 -0.001267 22 O -0.321965 0.299254 23 O -0.424489 0.689874 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.559054 -0.003482 5 C 1.893125 0.011832 6 C 1.276861 -0.008811 8 C -0.157649 0.005591 11 C -0.282542 0.001852 15 C -0.629308 0.003531 19 O -0.604507 0.004037 20 O -0.190471 -0.003679 22 O -0.321965 0.299254 23 O -0.424489 0.689874 APT charges: 1 1 H 0.018162 2 C -0.023800 3 H 0.007178 4 H 0.013437 5 C 0.432078 6 C 0.274473 7 H -0.009815 8 C 0.065997 9 H -0.005064 10 H -0.009642 11 C 0.055305 12 H 0.001809 13 H -0.014435 14 H -0.017485 15 C -0.034363 16 H 0.005130 17 H 0.015222 18 H 0.003228 19 O -0.345762 20 O -0.320456 21 H 0.294997 22 O -0.288423 23 O -0.117771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.014977 5 C 0.432078 6 C 0.264658 8 C 0.051291 11 C 0.025194 15 C -0.010782 19 O -0.345762 20 O -0.025459 22 O -0.288423 23 O -0.117771 Electronic spatial extent (au): = 1523.0082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3897 Y= -2.8593 Z= -0.5299 Tot= 3.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7486 YY= -61.6260 ZZ= -61.1706 XY= 0.3565 XZ= -2.0192 YZ= -2.5316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2336 YY= 0.8891 ZZ= 1.3445 XY= 0.3565 XZ= -2.0192 YZ= -2.5316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9903 YYY= 11.0806 ZZZ= 1.7057 XYY= -7.8554 XXY= -2.4389 XXZ= 4.1395 XZZ= -1.5224 YZZ= 4.6468 YYZ= -5.4042 XYZ= -0.6424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.9469 YYYY= -606.1043 ZZZZ= -326.5237 XXXY= 8.0445 XXXZ= 0.6635 YYYX= -21.0176 YYYZ= -13.8824 ZZZX= 3.5087 ZZZY= -0.7021 XXYY= -259.1414 XXZZ= -231.3388 YYZZ= -155.2961 XXYZ= 1.7186 YYXZ= 4.5464 ZZXY= -0.4723 N-N= 6.215495289515D+02 E-N=-2.500707204973D+03 KE= 5.340826932239D+02 Exact polarizability: 96.742 -1.631 99.165 0.456 -2.792 85.611 Approx polarizability: 96.016 -3.956 107.310 2.305 -4.561 98.118 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04527 0.01615 0.01510 2 C(13) 0.00000 0.00402 0.00144 0.00134 3 H(1) 0.00004 0.18010 0.06426 0.06007 4 H(1) -0.00003 -0.11191 -0.03993 -0.03733 5 C(13) 0.01006 11.30390 4.03351 3.77058 6 C(13) -0.01011 -11.36436 -4.05509 -3.79074 7 H(1) 0.00184 8.22431 2.93464 2.74333 8 C(13) 0.00249 2.79909 0.99879 0.93368 9 H(1) -0.00017 -0.75433 -0.26916 -0.25162 10 H(1) -0.00019 -0.84162 -0.30031 -0.28074 11 C(13) -0.00023 -0.25654 -0.09154 -0.08557 12 H(1) 0.00007 0.31843 0.11362 0.10622 13 H(1) 0.00013 0.58609 0.20913 0.19550 14 H(1) -0.00003 -0.11942 -0.04261 -0.03983 15 C(13) 0.00170 1.91631 0.68379 0.63921 16 H(1) -0.00004 -0.16728 -0.05969 -0.05580 17 H(1) -0.00002 -0.08964 -0.03199 -0.02990 18 H(1) 0.00023 1.02642 0.36625 0.34238 19 O(17) 0.00031 -0.18582 -0.06630 -0.06198 20 O(17) 0.00007 -0.04452 -0.01588 -0.01485 21 H(1) 0.00013 0.60170 0.21470 0.20071 22 O(17) 0.04198 -25.44805 -9.08050 -8.48856 23 O(17) 0.04149 -25.15400 -8.97557 -8.39047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002851 0.002579 0.000272 2 Atom -0.002092 0.004980 -0.002888 3 Atom -0.002049 0.003765 -0.001716 4 Atom -0.000175 0.001465 -0.001291 5 Atom 0.014303 0.002703 -0.017006 6 Atom -0.004542 0.010643 -0.006101 7 Atom -0.009666 0.002296 0.007369 8 Atom -0.002209 0.008818 -0.006609 9 Atom -0.001842 0.003682 -0.001840 10 Atom -0.001812 0.006042 -0.004230 11 Atom 0.001732 -0.000171 -0.001561 12 Atom 0.008024 -0.003347 -0.004677 13 Atom 0.000625 -0.000836 0.000211 14 Atom 0.001350 0.000108 -0.001458 15 Atom -0.002746 0.003132 -0.000386 16 Atom -0.001319 0.002508 -0.001189 17 Atom -0.001384 0.000816 0.000568 18 Atom 0.000034 0.001071 -0.001105 19 Atom 0.013891 0.001842 -0.015732 20 Atom -0.001613 -0.002389 0.004002 21 Atom 0.007155 -0.010914 0.003759 22 Atom 0.910931 -0.683339 -0.227592 23 Atom 1.669980 -1.254708 -0.415273 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004267 -0.003518 -0.006368 2 Atom 0.004155 -0.001089 -0.001837 3 Atom 0.001004 -0.000160 -0.001867 4 Atom 0.002427 -0.001008 -0.001308 5 Atom 0.021703 0.000723 0.001396 6 Atom 0.001370 0.002058 0.012422 7 Atom -0.000744 0.000626 0.014209 8 Atom -0.008849 -0.000365 0.001737 9 Atom -0.001838 -0.000558 0.002140 10 Atom -0.005372 0.000756 -0.001832 11 Atom -0.004511 -0.002417 0.003025 12 Atom -0.004368 -0.003175 0.000896 13 Atom -0.002479 -0.003057 0.002006 14 Atom -0.002313 -0.000864 0.000681 15 Atom 0.003265 0.002216 0.004869 16 Atom 0.000537 0.000279 0.001478 17 Atom 0.001452 0.001206 0.002325 18 Atom 0.001808 0.000539 0.001020 19 Atom 0.025962 0.009887 0.005738 20 Atom 0.000208 0.005187 0.006705 21 Atom 0.003821 0.016946 0.003431 22 Atom 0.523600 -1.036936 -0.259484 23 Atom 0.895674 -1.817102 -0.501511 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.772 -0.989 -0.925 0.9000 -0.4285 0.0800 1 H(1) Bbb -0.0050 -2.689 -0.959 -0.897 0.1961 0.5619 0.8036 Bcc 0.0102 5.460 1.948 1.821 0.3893 0.7076 -0.5898 Baa -0.0041 -0.547 -0.195 -0.182 0.8945 -0.3556 0.2708 2 C(13) Bbb -0.0033 -0.439 -0.156 -0.146 -0.1679 0.2942 0.9409 Bcc 0.0073 0.985 0.352 0.329 0.4142 0.8871 -0.2035 Baa -0.0024 -1.278 -0.456 -0.426 -0.5857 0.3210 0.7442 3 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.7961 0.0556 0.6026 Bcc 0.0045 2.399 0.856 0.800 0.1521 0.9454 -0.2881 Baa -0.0019 -1.036 -0.370 -0.346 0.8092 -0.4177 0.4132 4 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 -0.1883 0.4819 0.8558 Bcc 0.0037 2.000 0.713 0.667 0.5566 0.7703 -0.3112 Baa -0.0172 -2.306 -0.823 -0.769 0.1004 -0.1782 0.9789 5 C(13) Bbb -0.0138 -1.855 -0.662 -0.619 -0.6015 0.7728 0.2024 Bcc 0.0310 4.161 1.485 1.388 0.7925 0.6091 0.0296 Baa -0.0129 -1.728 -0.617 -0.576 -0.1420 -0.4558 0.8787 6 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 0.9849 -0.1535 0.0795 Bcc 0.0175 2.344 0.836 0.782 0.0986 0.8768 0.4707 Baa -0.0106 -5.659 -2.019 -1.888 0.7187 0.5331 -0.4464 7 H(1) Bbb -0.0087 -4.621 -1.649 -1.541 0.6953 -0.5511 0.4614 Bcc 0.0193 10.280 3.668 3.429 0.0001 0.6420 0.7667 Baa -0.0075 -1.005 -0.359 -0.335 0.6922 0.4368 -0.5745 8 C(13) Bbb -0.0064 -0.856 -0.306 -0.286 0.5372 0.2197 0.8143 Bcc 0.0139 1.861 0.664 0.621 -0.4819 0.8723 0.0826 Baa -0.0026 -1.383 -0.493 -0.461 -0.2860 -0.3833 0.8782 9 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 0.9189 0.1503 0.3648 Bcc 0.0050 2.644 0.944 0.882 -0.2718 0.9113 0.3093 Baa -0.0047 -2.500 -0.892 -0.834 0.6011 0.4174 0.6815 10 H(1) Bbb -0.0044 -2.336 -0.834 -0.779 -0.6630 -0.2158 0.7169 Bcc 0.0091 4.836 1.726 1.613 -0.4463 0.8827 -0.1471 Baa -0.0043 -0.584 -0.208 -0.195 0.3656 0.7717 -0.5204 11 C(13) Bbb -0.0027 -0.364 -0.130 -0.121 0.6239 0.2118 0.7523 Bcc 0.0071 0.948 0.338 0.316 0.6907 -0.5997 -0.4040 Baa -0.0055 -2.908 -1.038 -0.970 0.2812 0.1828 0.9421 12 H(1) Bbb -0.0048 -2.553 -0.911 -0.852 0.2543 0.9324 -0.2568 Bcc 0.0102 5.461 1.949 1.822 0.9253 -0.3118 -0.2157 Baa -0.0028 -1.491 -0.532 -0.497 0.7460 0.5272 0.4069 13 H(1) Bbb -0.0024 -1.267 -0.452 -0.423 -0.1222 0.7089 -0.6946 Bcc 0.0052 2.758 0.984 0.920 0.6547 -0.4684 -0.5933 Baa -0.0017 -0.914 -0.326 -0.305 -0.0072 -0.3584 0.9335 14 H(1) Bbb -0.0017 -0.887 -0.316 -0.296 0.6340 0.7203 0.2815 Bcc 0.0034 1.800 0.642 0.601 0.7733 -0.5939 -0.2220 Baa -0.0042 -0.564 -0.201 -0.188 0.9288 -0.3624 -0.0769 15 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 -0.1357 -0.5261 0.8395 Bcc 0.0080 1.073 0.383 0.358 0.3447 0.7693 0.5378 Baa -0.0017 -0.923 -0.329 -0.308 -0.2462 -0.2913 0.9244 16 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.9599 -0.2054 0.1910 Bcc 0.0031 1.658 0.592 0.553 0.1342 0.9343 0.3301 Baa -0.0021 -1.125 -0.401 -0.375 0.9114 -0.4075 -0.0566 17 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 -0.2218 -0.6026 0.7666 Bcc 0.0037 1.983 0.708 0.661 0.3465 0.6862 0.6396 Baa -0.0016 -0.837 -0.299 -0.279 0.3403 -0.5326 0.7749 18 H(1) Bbb -0.0012 -0.640 -0.228 -0.214 0.7500 -0.3433 -0.5653 Bcc 0.0028 1.477 0.527 0.493 0.5671 0.7736 0.2826 Baa -0.0201 1.456 0.520 0.486 -0.5808 0.5236 0.6233 19 O(17) Bbb -0.0168 1.217 0.434 0.406 0.2660 -0.6015 0.7533 Bcc 0.0369 -2.674 -0.954 -0.892 0.7694 0.6033 0.2101 Baa -0.0079 0.575 0.205 0.192 0.4509 0.6804 -0.5777 20 O(17) Bbb -0.0021 0.151 0.054 0.050 0.8119 -0.5815 -0.0512 Bcc 0.0100 -0.726 -0.259 -0.242 0.3708 0.4460 0.8146 Baa -0.0117 -6.237 -2.225 -2.080 -0.2193 0.9754 0.0239 21 H(1) Bbb -0.0116 -6.173 -2.203 -2.059 -0.6435 -0.1630 0.7479 Bcc 0.0233 12.410 4.428 4.140 0.7334 0.1486 0.6634 Baa -0.8771 63.469 22.647 21.171 -0.5193 0.6301 -0.5773 22 O(17) Bbb -0.7919 57.299 20.446 19.113 0.1704 0.7383 0.6526 Bcc 1.6690 -120.768 -43.093 -40.284 0.8374 0.2405 -0.4908 Baa -1.5090 109.193 38.963 36.423 -0.3579 0.9174 -0.1739 23 O(17) Bbb -1.4626 105.831 37.763 35.301 0.4051 0.3203 0.8563 Bcc 2.9716 -215.024 -76.726 -71.724 0.8413 0.2360 -0.4863 --------------------------------------------------------------------------------- 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 --- -19.6020 -6.3142 0.0010 0.0012 0.0013 7.7817 Low frequencies --- 77.4581 80.6326 119.4521 Diagonal vibrational polarizability: 24.6385554 8.7617388 7.3148701 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 -- 77.3832 80.6213 119.3841 Red. masses -- 4.6840 1.9101 5.7341 Frc consts -- 0.0165 0.0073 0.0482 IR Inten -- 0.4256 0.7929 1.7943 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.26 -0.02 0.04 0.08 0.00 0.34 0.04 -0.06 2 6 0.06 -0.16 -0.07 0.00 0.06 0.04 0.13 0.07 -0.01 3 1 -0.02 -0.23 -0.22 -0.03 0.04 0.06 0.00 -0.04 -0.09 4 1 0.05 -0.07 -0.02 -0.01 0.11 0.07 0.09 0.24 0.11 5 6 0.00 -0.03 -0.02 -0.01 0.00 0.01 0.04 0.05 -0.03 6 6 0.00 -0.02 -0.04 -0.02 -0.02 -0.04 0.05 0.01 -0.10 7 1 0.02 -0.08 -0.06 -0.06 0.02 -0.02 0.07 -0.06 -0.14 8 6 0.00 0.00 0.07 -0.02 -0.04 -0.15 0.00 -0.05 -0.01 9 1 0.06 0.00 0.03 0.03 0.10 -0.42 -0.02 -0.03 -0.03 10 1 -0.11 -0.02 0.08 -0.10 -0.32 -0.21 -0.11 -0.07 0.00 11 6 0.05 0.02 0.23 0.02 0.12 0.12 0.12 -0.16 0.13 12 1 0.00 0.00 0.30 0.02 -0.06 0.45 0.19 -0.22 0.20 13 1 0.17 0.07 0.23 0.08 0.49 0.19 0.24 -0.10 0.13 14 1 0.04 0.01 0.30 -0.01 0.05 -0.07 0.02 -0.28 0.18 15 6 -0.07 0.07 -0.10 -0.04 -0.04 0.06 -0.04 0.04 0.00 16 1 0.00 0.12 -0.29 -0.06 -0.06 0.10 0.01 0.07 -0.11 17 1 -0.23 0.20 -0.05 -0.04 -0.10 0.04 -0.20 0.06 0.00 18 1 -0.02 -0.02 -0.01 -0.05 -0.01 0.09 0.00 -0.02 0.14 19 8 0.02 -0.01 0.13 0.00 0.01 -0.01 0.04 0.04 0.02 20 8 -0.12 0.03 0.16 -0.01 -0.02 -0.03 -0.02 0.06 0.04 21 1 -0.04 -0.01 0.09 -0.03 0.00 -0.04 0.06 0.01 0.03 22 8 -0.04 0.04 -0.10 0.03 -0.05 -0.01 0.11 0.05 -0.17 23 8 0.11 0.05 -0.27 0.05 -0.03 0.02 -0.40 -0.10 0.12 4 5 6 A A A Frequencies -- 153.7667 194.5444 207.5158 Red. masses -- 2.7918 1.6220 2.0836 Frc consts -- 0.0389 0.0362 0.0529 IR Inten -- 5.1758 4.7045 0.9225 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.05 -0.01 -0.30 0.00 0.05 -0.29 0.03 0.03 2 6 -0.01 -0.02 0.02 -0.05 -0.05 0.01 -0.06 -0.02 0.00 3 1 -0.13 -0.12 -0.02 0.11 0.09 0.10 0.10 0.12 0.07 4 1 -0.05 0.13 0.10 0.00 -0.26 -0.11 -0.01 -0.22 -0.12 5 6 -0.03 -0.06 0.00 0.00 -0.02 0.03 0.00 0.01 0.02 6 6 -0.03 -0.07 -0.02 -0.01 -0.01 0.02 0.03 -0.07 0.00 7 1 -0.02 -0.11 -0.03 -0.03 -0.05 0.01 0.03 -0.09 -0.01 8 6 0.02 0.01 0.03 -0.01 -0.01 -0.01 0.07 -0.02 0.01 9 1 0.10 -0.03 0.07 -0.04 0.02 -0.05 0.13 -0.04 0.02 10 1 0.04 0.08 0.04 0.01 -0.06 -0.02 0.09 0.01 0.02 11 6 -0.05 0.12 -0.02 -0.01 -0.01 -0.01 0.00 0.11 0.01 12 1 -0.19 0.21 -0.12 0.16 -0.16 0.19 -0.27 0.28 -0.19 13 1 -0.06 -0.01 -0.04 -0.13 0.27 0.05 0.08 -0.16 -0.06 14 1 0.04 0.26 0.07 -0.07 -0.14 -0.30 0.14 0.34 0.27 15 6 -0.08 -0.07 0.04 0.06 -0.01 0.00 -0.09 0.06 -0.01 16 1 0.12 0.06 -0.19 -0.14 -0.14 0.24 -0.27 -0.07 0.12 17 1 -0.43 0.01 0.06 0.42 -0.09 -0.02 0.14 0.01 -0.01 18 1 0.04 -0.30 0.29 -0.06 0.22 -0.26 -0.19 0.28 -0.14 19 8 0.00 -0.02 -0.03 0.00 -0.02 0.03 0.09 0.10 0.05 20 8 0.23 0.15 0.04 0.09 0.07 0.06 -0.03 -0.04 -0.02 21 1 0.34 0.04 0.19 0.17 0.00 0.12 0.01 -0.04 -0.16 22 8 -0.05 -0.04 -0.04 0.00 0.05 -0.04 0.05 -0.05 -0.03 23 8 -0.04 -0.04 -0.04 -0.07 0.00 -0.08 -0.05 -0.10 -0.02 7 8 9 A A A Frequencies -- 221.2038 241.5227 259.0637 Red. masses -- 1.6921 1.2299 2.3109 Frc consts -- 0.0488 0.0423 0.0914 IR Inten -- 0.6359 0.5340 0.1684 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.13 -0.04 0.47 -0.17 -0.01 -0.19 0.10 -0.02 2 6 0.03 0.04 0.00 0.06 -0.03 0.00 0.16 -0.02 -0.03 3 1 0.14 0.14 0.07 -0.23 -0.28 -0.18 0.51 0.27 0.01 4 1 0.07 -0.09 -0.02 -0.03 0.33 0.17 0.30 -0.46 -0.07 5 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.03 6 6 -0.03 0.02 -0.06 -0.02 0.02 0.00 -0.02 0.04 -0.03 7 1 -0.04 0.03 -0.05 -0.02 0.03 0.01 0.00 0.09 -0.01 8 6 -0.04 0.00 -0.05 -0.03 0.00 -0.01 -0.02 0.03 -0.03 9 1 -0.03 0.01 -0.07 -0.05 0.02 -0.04 -0.06 0.04 -0.03 10 1 -0.10 -0.02 -0.05 -0.04 -0.03 -0.02 -0.05 0.02 -0.03 11 6 0.00 -0.02 0.05 -0.03 0.00 0.00 0.04 -0.06 0.02 12 1 -0.25 0.18 -0.20 -0.08 0.04 -0.05 0.09 -0.08 0.03 13 1 0.25 -0.39 -0.04 0.01 -0.07 -0.02 0.12 -0.06 0.01 14 1 0.06 0.14 0.50 -0.01 0.04 0.08 -0.02 -0.13 0.08 15 6 0.06 -0.07 0.01 -0.02 0.01 0.00 -0.14 -0.01 0.03 16 1 -0.04 -0.13 0.20 -0.25 -0.16 0.23 -0.20 -0.07 0.00 17 1 0.26 -0.18 -0.03 0.32 -0.10 -0.03 -0.20 -0.06 0.01 18 1 -0.01 0.05 -0.12 -0.15 0.28 -0.20 -0.15 0.08 0.14 19 8 -0.07 -0.07 -0.02 0.03 0.01 0.01 0.05 0.03 0.00 20 8 -0.02 0.09 0.06 0.06 -0.04 -0.02 0.08 -0.03 -0.04 21 1 -0.01 0.06 0.17 0.03 -0.01 -0.03 0.03 0.00 -0.04 22 8 0.02 -0.01 -0.04 -0.05 0.01 0.02 -0.16 -0.01 0.07 23 8 0.04 0.03 0.03 -0.01 0.02 0.00 0.00 0.05 0.01 10 11 12 A A A Frequencies -- 288.7158 301.6871 323.1366 Red. masses -- 4.8839 2.2643 2.7173 Frc consts -- 0.2399 0.1214 0.1672 IR Inten -- 6.2670 0.4235 0.9392 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.29 -0.16 0.12 0.08 -0.09 -0.09 -0.19 0.02 2 6 0.04 0.19 0.00 0.13 0.03 -0.04 -0.14 -0.09 -0.06 3 1 -0.06 0.12 0.10 0.22 0.11 -0.07 -0.26 -0.20 -0.09 4 1 0.00 0.38 0.13 0.19 -0.07 0.08 -0.21 0.03 -0.17 5 6 0.03 -0.01 -0.09 -0.02 0.00 -0.05 -0.01 -0.03 -0.03 6 6 0.06 -0.06 0.00 -0.01 -0.03 -0.04 0.02 0.02 -0.05 7 1 0.14 0.03 0.03 0.06 -0.09 -0.07 -0.01 0.01 -0.05 8 6 0.12 0.00 0.04 -0.02 0.01 0.16 0.10 0.11 0.01 9 1 0.15 -0.05 0.12 0.06 -0.13 0.37 0.12 0.03 0.13 10 1 0.15 0.08 0.06 -0.01 0.28 0.22 0.08 0.23 0.04 11 6 0.10 0.00 -0.04 -0.11 0.06 0.03 0.16 0.00 -0.03 12 1 0.22 -0.07 0.03 0.00 -0.04 0.16 0.31 -0.04 -0.01 13 1 -0.02 0.12 -0.01 -0.34 0.27 0.09 0.17 0.03 -0.02 14 1 0.08 -0.07 -0.22 -0.08 0.03 -0.29 0.07 -0.13 -0.06 15 6 0.05 -0.07 -0.03 -0.07 -0.03 -0.02 -0.13 -0.14 0.10 16 1 -0.04 -0.12 0.15 -0.20 -0.12 0.10 -0.24 -0.22 0.27 17 1 0.24 -0.17 -0.06 0.08 -0.11 -0.05 -0.07 -0.34 0.01 18 1 -0.01 0.05 -0.14 -0.14 0.14 -0.08 -0.17 0.03 0.18 19 8 0.05 0.03 -0.02 -0.04 -0.03 -0.04 0.01 0.00 -0.01 20 8 -0.17 0.18 0.08 -0.03 0.02 -0.02 -0.05 0.03 0.01 21 1 0.01 0.07 0.01 -0.04 0.02 0.02 -0.09 0.06 0.03 22 8 -0.22 -0.15 0.13 0.10 -0.03 -0.07 0.03 0.04 -0.04 23 8 -0.02 -0.13 -0.10 0.06 -0.01 0.07 0.03 0.08 0.07 13 14 15 A A A Frequencies -- 370.7122 405.7368 456.6383 Red. masses -- 2.9916 4.3154 3.1237 Frc consts -- 0.2422 0.4186 0.3838 IR Inten -- 2.7083 12.1156 0.3141 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.25 0.05 0.20 -0.30 0.12 0.10 -0.16 0.13 2 6 0.03 -0.11 -0.10 0.11 -0.12 -0.02 0.02 -0.06 0.07 3 1 0.05 -0.10 -0.25 0.20 -0.09 -0.35 0.07 -0.05 -0.13 4 1 0.04 -0.20 -0.19 0.19 -0.28 0.08 0.07 -0.15 0.15 5 6 0.03 0.06 -0.03 -0.05 0.08 0.06 -0.11 0.04 0.09 6 6 -0.01 0.01 -0.01 0.06 0.01 0.16 -0.11 -0.02 -0.10 7 1 0.03 0.02 -0.01 0.09 0.05 0.18 -0.22 -0.05 -0.11 8 6 -0.09 -0.05 0.01 0.08 -0.05 -0.01 0.00 0.13 -0.02 9 1 -0.09 -0.03 -0.02 0.02 0.05 -0.17 0.13 -0.02 0.21 10 1 -0.11 -0.07 0.01 0.17 -0.24 -0.07 -0.03 0.39 0.05 11 6 -0.13 -0.01 0.02 0.07 0.01 -0.02 0.10 0.00 0.00 12 1 -0.19 0.00 0.03 0.01 0.05 -0.07 0.27 -0.05 0.02 13 1 -0.17 0.01 0.03 0.08 -0.05 -0.04 0.21 0.02 -0.01 14 1 -0.08 0.05 -0.01 0.10 0.06 0.03 -0.04 -0.18 0.04 15 6 0.13 -0.12 0.12 -0.05 0.05 0.12 0.10 0.07 0.04 16 1 0.30 0.02 0.28 -0.11 0.01 0.18 0.25 0.19 0.13 17 1 0.02 -0.32 0.03 -0.03 -0.02 0.09 0.25 0.12 0.07 18 1 0.22 -0.31 0.24 -0.07 0.14 0.15 0.14 -0.13 -0.19 19 8 0.13 0.16 0.01 -0.23 -0.02 -0.13 -0.10 0.11 0.04 20 8 -0.08 0.08 -0.03 -0.07 0.13 -0.10 0.04 -0.01 -0.05 21 1 -0.02 0.07 -0.18 0.11 -0.02 -0.01 -0.02 0.03 -0.05 22 8 -0.01 0.00 0.00 0.10 0.04 0.11 -0.06 -0.15 -0.09 23 8 -0.02 0.00 0.00 -0.03 -0.10 -0.11 0.04 -0.07 0.03 16 17 18 A A A Frequencies -- 533.5292 554.2578 580.2436 Red. masses -- 4.1632 1.3503 3.9878 Frc consts -- 0.6982 0.2444 0.7911 IR Inten -- 7.5035 70.6886 3.7767 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.01 0.07 0.06 0.07 -0.09 0.00 -0.01 0.11 2 6 0.04 -0.08 0.18 0.00 0.02 -0.02 0.01 -0.08 0.17 3 1 0.14 -0.01 0.13 0.04 0.05 -0.02 0.00 -0.08 0.27 4 1 0.11 -0.15 0.40 0.03 0.01 0.10 0.00 -0.04 0.16 5 6 -0.06 -0.14 0.07 -0.08 -0.02 -0.03 0.09 -0.13 0.04 6 6 -0.03 -0.16 0.05 -0.03 0.01 0.04 -0.07 0.08 0.05 7 1 -0.10 -0.31 -0.01 0.02 0.01 0.04 -0.26 0.17 0.10 8 6 0.09 -0.13 0.00 -0.01 0.03 -0.01 -0.14 0.22 -0.04 9 1 0.10 -0.07 -0.12 -0.01 0.05 -0.03 -0.17 0.17 0.06 10 1 0.16 -0.28 -0.04 0.01 -0.01 -0.02 -0.17 0.29 -0.01 11 6 0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.04 0.00 0.02 12 1 -0.06 0.01 -0.01 0.06 0.00 -0.02 0.15 -0.03 0.00 13 1 -0.01 0.00 -0.01 0.05 -0.02 -0.01 0.13 -0.05 0.00 14 1 0.13 0.09 -0.05 -0.02 -0.04 0.02 -0.23 -0.21 0.15 15 6 0.00 -0.05 -0.09 -0.01 -0.07 -0.06 -0.03 -0.05 -0.06 16 1 0.03 -0.03 -0.20 0.06 -0.01 0.01 -0.16 -0.17 -0.30 17 1 0.12 0.17 0.01 0.01 -0.10 -0.07 -0.07 0.14 0.02 18 1 -0.01 -0.11 -0.30 0.01 -0.16 -0.11 -0.08 0.11 -0.05 19 8 0.06 0.07 -0.06 -0.01 0.04 0.04 0.15 -0.03 -0.10 20 8 -0.09 0.11 -0.09 -0.02 -0.02 0.02 -0.08 0.11 -0.06 21 1 -0.11 0.13 -0.10 0.74 -0.45 -0.35 -0.03 0.07 -0.07 22 8 -0.07 0.08 -0.08 0.04 0.03 0.02 0.12 -0.01 0.05 23 8 0.00 0.20 0.10 0.01 0.01 0.01 0.00 -0.12 -0.06 19 20 21 A A A Frequencies -- 595.7046 762.2866 796.8585 Red. masses -- 2.0580 1.5158 2.7906 Frc consts -- 0.4303 0.5190 1.0440 IR Inten -- 57.5336 0.8285 1.4121 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.12 0.16 -0.02 -0.03 0.07 -0.10 -0.11 0.26 2 6 0.00 -0.03 0.04 0.00 -0.02 0.05 0.01 -0.07 0.17 3 1 -0.09 -0.10 0.08 -0.02 -0.04 0.06 -0.07 -0.12 0.27 4 1 -0.07 0.01 -0.18 -0.02 0.00 0.02 -0.04 -0.03 0.02 5 6 0.12 0.02 0.04 0.00 0.01 0.00 0.03 0.04 -0.02 6 6 0.04 0.00 -0.09 0.02 0.01 -0.08 0.16 0.16 -0.14 7 1 0.06 -0.05 -0.12 -0.02 0.17 0.00 0.33 0.20 -0.13 8 6 0.00 -0.02 -0.01 0.01 -0.09 -0.10 0.03 0.00 0.06 9 1 0.00 -0.05 0.05 0.01 -0.38 0.44 -0.04 0.16 -0.21 10 1 -0.06 0.06 0.02 0.07 0.48 0.04 -0.21 -0.24 0.03 11 6 -0.03 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.03 12 1 -0.07 -0.01 0.03 -0.31 -0.10 0.28 0.01 0.09 -0.16 13 1 -0.05 0.03 0.02 0.22 0.26 0.02 -0.35 -0.13 0.04 14 1 0.01 0.03 -0.02 0.11 0.14 0.08 0.10 0.09 -0.19 15 6 0.03 0.11 0.10 -0.01 -0.03 -0.03 -0.03 -0.09 -0.11 16 1 -0.10 0.01 -0.03 0.00 -0.02 -0.03 -0.02 -0.08 -0.07 17 1 -0.03 0.18 0.12 0.00 -0.03 -0.03 -0.04 -0.16 -0.14 18 1 -0.02 0.28 0.17 0.00 -0.05 -0.04 -0.02 -0.13 -0.10 19 8 0.00 -0.08 -0.07 -0.02 0.02 0.01 -0.10 0.06 0.06 20 8 -0.07 0.03 0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 21 1 0.62 -0.37 -0.26 0.00 0.00 -0.01 -0.01 0.02 -0.02 22 8 -0.08 -0.04 -0.05 0.02 0.05 0.08 -0.02 -0.03 0.00 23 8 0.02 0.04 0.05 -0.02 0.01 -0.02 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 902.2745 923.6471 952.2212 Red. masses -- 2.5904 2.3294 1.4733 Frc consts -- 1.2425 1.1709 0.7871 IR Inten -- 5.6129 16.8504 1.3718 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.09 -0.08 0.08 -0.13 0.16 0.02 0.29 -0.40 2 6 0.08 0.01 -0.08 -0.04 0.03 0.05 -0.01 -0.11 0.00 3 1 -0.12 -0.11 0.30 0.05 0.07 -0.25 0.04 -0.03 0.47 4 1 -0.07 0.25 -0.42 0.04 -0.13 0.14 -0.03 0.11 0.30 5 6 0.17 -0.06 0.05 -0.02 0.08 0.00 -0.01 -0.05 -0.08 6 6 -0.04 -0.03 0.10 0.05 0.14 0.17 0.03 0.02 0.02 7 1 -0.11 -0.15 0.06 0.11 -0.06 0.07 0.07 0.00 0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 9 1 -0.07 0.00 0.04 -0.41 0.04 0.11 -0.06 0.02 0.01 10 1 0.17 0.01 -0.02 0.34 0.02 -0.02 0.08 0.01 -0.01 11 6 -0.01 0.01 -0.02 0.00 -0.03 -0.05 -0.02 -0.01 -0.01 12 1 -0.01 -0.05 0.08 -0.29 -0.12 0.25 -0.06 -0.04 0.06 13 1 0.18 0.06 -0.03 0.30 0.25 -0.02 0.07 0.04 0.00 14 1 -0.07 -0.05 0.11 0.09 0.13 0.15 -0.03 -0.01 0.06 15 6 0.06 -0.08 -0.04 0.00 -0.03 -0.06 0.01 0.11 0.01 16 1 -0.20 -0.31 -0.30 -0.06 -0.07 -0.02 0.07 0.19 0.38 17 1 -0.15 0.01 -0.02 -0.10 -0.16 -0.12 -0.05 -0.27 -0.15 18 1 -0.01 0.24 0.18 0.00 0.00 0.07 0.08 0.01 0.25 19 8 -0.15 0.10 0.11 0.04 -0.03 -0.04 -0.01 -0.01 0.03 20 8 0.01 0.02 -0.06 0.00 -0.01 0.03 0.00 0.02 -0.04 21 1 -0.01 0.03 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 22 8 -0.02 -0.02 -0.05 -0.05 -0.09 -0.14 0.00 -0.01 -0.02 23 8 0.00 0.01 0.01 0.02 0.00 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.0760 977.7505 1025.2735 Red. masses -- 1.7624 2.0760 2.9191 Frc consts -- 0.9611 1.1693 1.8079 IR Inten -- 7.6922 2.1683 1.4390 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.12 -0.19 0.04 0.11 -0.21 -0.18 -0.13 0.29 2 6 0.00 -0.01 -0.06 -0.02 0.01 -0.09 0.08 0.05 0.03 3 1 0.02 0.02 0.07 0.02 0.04 -0.06 -0.14 -0.12 0.04 4 1 0.00 0.04 0.04 0.00 0.02 0.03 -0.05 0.13 -0.46 5 6 -0.02 -0.07 0.02 -0.04 -0.12 0.04 -0.02 0.07 -0.01 6 6 -0.09 0.12 0.02 0.15 0.06 -0.01 -0.05 -0.02 0.03 7 1 -0.23 0.18 0.05 0.19 0.04 -0.03 0.06 -0.05 0.02 8 6 -0.05 -0.07 0.04 0.05 0.07 -0.02 -0.06 -0.03 0.03 9 1 -0.22 -0.04 0.06 -0.13 0.10 -0.02 -0.07 -0.02 0.02 10 1 -0.28 -0.04 0.08 0.15 0.04 -0.04 0.02 -0.06 0.02 11 6 0.15 -0.02 -0.01 -0.09 -0.04 0.01 0.04 0.03 -0.04 12 1 -0.17 0.10 -0.08 -0.18 -0.09 0.13 0.06 0.00 0.01 13 1 -0.24 0.08 0.04 0.03 0.05 0.02 0.16 0.06 -0.04 14 1 0.50 0.37 -0.30 -0.09 -0.02 0.11 0.01 0.00 0.03 15 6 0.02 0.00 0.05 -0.05 -0.03 0.12 -0.10 0.02 -0.03 16 1 -0.02 -0.04 -0.09 0.10 0.06 -0.17 0.19 0.27 0.26 17 1 0.02 0.16 0.11 0.25 0.47 0.34 0.14 -0.13 -0.08 18 1 -0.01 0.05 -0.02 -0.08 -0.19 -0.43 0.00 -0.34 -0.23 19 8 0.02 0.00 0.02 -0.01 -0.01 0.06 0.07 -0.16 0.17 20 8 0.00 0.01 -0.02 -0.01 0.03 -0.05 -0.02 0.09 -0.18 21 1 0.03 0.00 -0.03 -0.01 0.01 0.01 0.07 -0.02 0.08 22 8 0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 0.00 0.00 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1034.1810 1072.6306 1117.8251 Red. masses -- 1.9917 2.1220 1.8885 Frc consts -- 1.2551 1.4385 1.3903 IR Inten -- 2.2735 2.5949 3.5969 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.01 -0.07 -0.07 -0.03 0.07 0.02 -0.07 0.09 2 6 -0.12 0.04 -0.01 0.04 0.02 -0.01 0.00 0.04 0.00 3 1 0.14 0.20 -0.40 -0.05 -0.05 0.05 0.00 0.02 -0.14 4 1 0.07 -0.22 0.40 -0.03 0.09 -0.20 0.02 -0.05 -0.06 5 6 0.00 0.02 0.02 0.01 0.00 0.03 0.04 -0.02 0.03 6 6 0.02 0.00 -0.03 -0.08 0.09 0.07 0.05 -0.15 -0.02 7 1 -0.12 0.02 -0.01 -0.45 0.22 0.14 -0.13 -0.29 -0.08 8 6 0.04 0.00 -0.04 0.19 0.02 -0.09 0.00 0.17 -0.02 9 1 0.16 -0.04 -0.01 0.42 -0.06 -0.02 -0.37 0.27 -0.07 10 1 -0.03 0.07 -0.01 0.17 0.13 -0.06 -0.15 0.03 -0.03 11 6 -0.03 -0.01 0.04 -0.09 -0.09 0.10 0.02 -0.11 0.01 12 1 0.03 0.02 -0.05 -0.16 -0.01 -0.03 -0.43 -0.04 0.09 13 1 -0.15 -0.09 0.03 -0.41 -0.16 0.12 -0.21 0.15 0.08 14 1 -0.04 -0.04 -0.04 0.02 0.01 -0.10 0.32 0.26 -0.09 15 6 0.09 -0.01 -0.03 -0.05 0.01 -0.03 -0.01 0.03 -0.04 16 1 -0.18 -0.23 -0.15 0.07 0.12 0.15 0.02 0.07 0.16 17 1 -0.20 -0.06 -0.06 0.03 -0.13 -0.09 -0.01 -0.18 -0.13 18 1 0.02 0.32 0.30 0.00 -0.13 -0.05 0.04 -0.07 0.07 19 8 0.02 -0.07 0.15 0.01 -0.01 -0.02 -0.03 0.01 0.00 20 8 -0.01 0.05 -0.12 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.05 -0.01 0.03 0.04 -0.02 -0.02 0.00 0.00 0.02 22 8 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1160.0356 1211.8890 1233.7281 Red. masses -- 2.2733 2.2747 2.7425 Frc consts -- 1.8024 1.9683 2.4595 IR Inten -- 9.7640 14.2522 13.9949 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.02 -0.09 0.17 0.00 -0.08 -0.04 0.27 -0.43 2 6 -0.03 0.01 -0.04 -0.07 0.03 -0.03 0.00 -0.12 -0.07 3 1 0.06 0.08 -0.10 0.10 0.14 -0.23 0.13 0.04 0.36 4 1 0.02 -0.05 0.10 0.03 -0.13 0.13 -0.07 0.27 0.21 5 6 0.10 -0.02 0.09 0.17 -0.08 0.11 0.00 0.29 0.17 6 6 0.17 -0.02 0.11 -0.04 0.08 -0.10 0.01 -0.02 -0.04 7 1 -0.13 -0.07 0.11 -0.47 0.01 -0.11 -0.23 -0.27 -0.13 8 6 -0.11 -0.05 -0.11 0.03 -0.06 0.13 0.02 0.01 0.01 9 1 -0.07 -0.22 0.20 0.05 0.06 -0.11 -0.02 0.04 -0.03 10 1 -0.41 0.33 0.02 0.07 -0.28 0.07 0.02 -0.01 0.00 11 6 0.04 0.08 0.06 -0.03 0.02 -0.08 0.00 -0.01 0.00 12 1 0.30 0.16 -0.22 0.03 -0.11 0.14 -0.04 -0.01 0.02 13 1 -0.16 -0.19 0.02 0.29 0.10 -0.08 -0.01 0.01 0.01 14 1 -0.07 -0.10 -0.15 -0.10 -0.03 0.18 0.01 0.01 0.01 15 6 -0.07 0.01 -0.04 -0.07 0.03 -0.04 -0.02 -0.09 -0.02 16 1 0.08 0.13 0.14 0.10 0.17 0.19 -0.04 -0.12 -0.26 17 1 0.09 -0.16 -0.10 0.11 -0.20 -0.13 -0.03 -0.03 -0.01 18 1 0.02 -0.26 -0.11 0.03 -0.25 -0.05 -0.06 -0.10 -0.26 19 8 -0.03 0.01 -0.01 -0.03 0.02 -0.01 0.04 -0.05 -0.03 20 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 21 1 0.00 0.01 -0.02 0.02 0.00 -0.07 0.03 -0.03 0.05 22 8 -0.02 -0.04 -0.04 0.00 0.03 0.02 -0.03 0.04 0.01 23 8 -0.01 0.04 0.00 0.01 -0.04 0.00 0.02 -0.04 0.01 34 35 36 A A A Frequencies -- 1281.2986 1286.9078 1313.5968 Red. masses -- 3.5745 6.1237 1.3101 Frc consts -- 3.4575 5.9753 1.3319 IR Inten -- 15.6821 11.3383 0.6407 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.11 -0.04 0.14 -0.02 -0.07 0.04 0.01 -0.03 2 6 0.09 0.03 -0.05 -0.07 -0.04 0.02 -0.01 0.00 0.00 3 1 -0.13 -0.14 -0.05 0.12 0.11 0.09 0.05 0.04 -0.06 4 1 -0.03 0.17 -0.36 0.02 -0.08 0.31 -0.03 0.02 -0.04 5 6 -0.23 -0.09 0.22 0.18 0.13 -0.11 0.02 -0.02 0.03 6 6 0.12 0.05 -0.07 -0.09 -0.05 0.02 -0.06 0.04 -0.05 7 1 -0.27 0.00 -0.07 0.03 0.06 0.07 0.17 -0.29 -0.21 8 6 0.03 -0.02 0.04 0.00 0.07 0.05 -0.02 -0.02 -0.04 9 1 -0.13 0.05 -0.04 0.31 0.10 -0.13 -0.41 -0.02 0.11 10 1 -0.21 -0.03 0.07 -0.21 -0.07 0.04 0.68 0.02 -0.12 11 6 -0.03 0.03 -0.03 0.01 -0.05 -0.05 0.02 0.02 0.08 12 1 0.06 -0.04 0.07 -0.20 -0.09 0.10 0.11 0.12 -0.15 13 1 0.13 0.01 -0.05 0.05 0.16 -0.01 -0.15 -0.15 0.06 14 1 -0.10 -0.05 0.10 0.10 0.09 0.08 0.01 -0.03 -0.16 15 6 0.08 0.04 -0.07 -0.06 -0.05 0.04 0.00 0.02 0.00 16 1 -0.22 -0.17 0.14 0.15 0.10 -0.16 -0.02 0.00 0.02 17 1 -0.27 -0.19 -0.18 0.17 0.10 0.11 0.01 -0.05 -0.03 18 1 0.09 0.09 0.25 -0.09 -0.06 -0.23 0.03 -0.08 -0.01 19 8 0.05 -0.01 -0.04 -0.03 0.00 0.02 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.07 0.01 0.00 -0.06 -0.01 0.01 -0.01 22 8 0.06 -0.13 0.06 0.16 -0.32 0.10 0.03 -0.03 0.05 23 8 -0.06 0.12 -0.05 -0.15 0.30 -0.11 -0.02 0.03 -0.02 37 38 39 A A A Frequencies -- 1340.5974 1370.1162 1409.6619 Red. masses -- 1.3575 1.2538 1.4073 Frc consts -- 1.4374 1.3867 1.6477 IR Inten -- 3.8131 10.1989 5.8706 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 -0.11 0.05 0.09 -0.13 -0.04 -0.15 0.14 2 6 -0.01 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.05 3 1 0.06 0.05 -0.12 0.09 0.06 -0.11 -0.05 -0.01 0.20 4 1 -0.04 0.05 -0.08 -0.05 0.05 -0.08 0.05 -0.02 0.16 5 6 0.01 -0.04 0.11 0.03 0.01 0.07 -0.02 0.01 0.01 6 6 -0.04 0.03 0.01 -0.04 -0.09 -0.03 0.09 -0.05 -0.03 7 1 0.63 -0.08 -0.06 0.31 0.75 0.33 -0.36 0.34 0.15 8 6 -0.09 0.03 -0.01 0.03 0.01 0.01 -0.12 0.02 0.03 9 1 0.64 -0.06 -0.11 -0.31 0.05 0.06 0.21 -0.01 -0.03 10 1 0.06 0.05 -0.03 0.05 -0.06 -0.01 0.54 -0.10 -0.08 11 6 0.01 -0.05 -0.01 0.01 0.02 0.01 0.01 -0.03 0.02 12 1 -0.10 -0.01 -0.03 0.00 0.01 0.03 0.05 0.06 -0.14 13 1 0.03 0.13 0.02 -0.04 -0.06 0.00 0.03 0.12 0.04 14 1 0.14 0.11 -0.04 -0.04 -0.04 0.00 0.11 0.09 -0.05 15 6 -0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 -0.04 -0.04 16 1 -0.01 0.01 0.09 -0.06 -0.04 -0.01 0.12 0.08 0.18 17 1 -0.01 -0.05 -0.05 0.02 -0.06 -0.04 0.03 0.21 0.07 18 1 0.01 -0.01 0.07 0.04 -0.10 0.02 -0.04 0.16 0.16 19 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.02 0.00 0.02 -0.03 0.06 0.03 -0.03 0.04 22 8 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.01 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1412.3115 1426.1190 1430.5407 Red. masses -- 1.3763 1.2617 1.2530 Frc consts -- 1.6175 1.5119 1.5108 IR Inten -- 16.9848 1.8286 23.3874 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.22 0.18 -0.01 -0.10 0.09 -0.03 -0.29 0.26 2 6 0.00 0.03 -0.08 0.00 0.02 -0.03 0.00 0.05 -0.10 3 1 -0.07 0.00 0.29 -0.06 -0.02 0.14 -0.16 -0.04 0.39 4 1 0.09 -0.06 0.26 0.06 -0.07 0.12 0.15 -0.16 0.33 5 6 0.01 0.00 0.06 0.00 0.00 0.01 0.00 -0.02 0.02 6 6 -0.06 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 7 1 0.28 -0.09 -0.06 0.09 0.02 0.02 0.11 0.05 0.01 8 6 0.07 -0.01 -0.02 0.04 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.21 0.01 0.04 -0.09 0.02 0.01 0.09 -0.02 0.01 10 1 -0.24 0.04 0.03 -0.12 0.02 0.01 0.06 -0.04 -0.02 11 6 0.00 0.02 -0.01 -0.12 -0.05 0.05 0.04 0.01 -0.02 12 1 -0.03 -0.02 0.08 0.45 0.01 -0.29 -0.17 0.00 0.09 13 1 -0.03 -0.10 -0.02 0.51 0.15 0.01 -0.19 -0.04 0.00 14 1 -0.08 -0.07 0.01 0.27 0.38 -0.23 -0.09 -0.13 0.08 15 6 -0.03 -0.07 -0.08 0.00 0.02 0.01 0.02 0.07 0.05 16 1 0.17 0.14 0.36 -0.08 -0.06 -0.08 -0.22 -0.16 -0.24 17 1 0.11 0.38 0.12 -0.01 -0.10 -0.04 -0.08 -0.31 -0.12 18 1 -0.03 0.16 0.33 0.03 -0.10 -0.06 0.07 -0.23 -0.22 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 -0.01 0.06 0.01 -0.02 0.06 0.01 -0.03 0.09 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1450.7616 1481.7963 1489.3417 Red. masses -- 1.1175 1.0647 1.0541 Frc consts -- 1.3857 1.3773 1.3777 IR Inten -- 59.1048 2.2352 0.0381 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 -0.02 0.14 -0.17 0.10 0.39 -0.15 0.00 2 6 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.03 0.00 0.00 3 1 0.07 0.05 -0.03 0.24 0.21 0.11 0.19 0.19 0.22 4 1 -0.03 0.03 -0.07 -0.09 0.18 -0.07 -0.07 -0.02 -0.26 5 6 0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 6 6 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 7 1 -0.04 -0.06 -0.02 -0.03 0.02 0.02 -0.02 -0.03 -0.01 8 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.01 0.04 -0.02 9 1 0.02 -0.01 -0.01 -0.01 0.23 -0.45 0.03 -0.18 0.35 10 1 -0.01 0.01 0.00 0.07 0.49 0.13 -0.09 -0.38 -0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.01 0.01 -0.05 0.08 0.02 0.03 -0.07 13 1 -0.02 0.00 0.00 0.01 -0.09 -0.02 -0.03 0.11 0.02 14 1 0.00 0.00 0.01 0.03 0.03 -0.03 -0.02 -0.01 0.08 15 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 0.00 -0.01 16 1 0.02 0.02 -0.02 -0.19 -0.14 0.23 -0.11 -0.08 0.28 17 1 0.03 0.00 0.00 -0.21 0.17 0.05 -0.34 0.15 0.04 18 1 -0.01 0.02 0.02 0.06 -0.18 -0.12 0.01 -0.06 -0.22 19 8 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.17 -0.37 0.89 0.00 0.01 -0.02 -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 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1498.3664 1506.0518 1508.1413 Red. masses -- 1.0495 1.0504 1.0548 Frc consts -- 1.3883 1.4037 1.4135 IR Inten -- 2.3685 5.3303 9.0373 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.11 0.17 -0.04 0.17 -0.13 0.15 -0.19 0.12 2 6 0.01 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 3 1 0.26 0.17 -0.13 -0.24 -0.20 -0.06 0.22 0.20 0.14 4 1 -0.12 0.42 0.16 0.10 -0.25 0.03 -0.09 0.17 -0.10 5 6 -0.01 -0.01 -0.03 0.02 0.02 0.00 -0.03 -0.03 0.02 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 -0.02 0.03 -0.01 -0.01 0.05 0.01 0.00 8 6 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 9 1 0.03 -0.08 0.15 -0.06 0.03 -0.08 -0.08 0.02 -0.05 10 1 -0.05 -0.17 -0.04 0.03 0.13 0.02 0.00 0.09 0.01 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.02 -0.01 -0.01 -0.02 12 1 0.05 0.03 -0.09 0.26 0.03 -0.21 0.27 -0.07 -0.02 13 1 -0.08 0.15 0.03 -0.33 0.39 0.10 -0.26 0.14 0.04 14 1 -0.02 0.00 0.15 0.00 0.08 0.50 0.05 0.14 0.37 15 6 -0.01 0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 16 1 -0.25 -0.17 -0.06 -0.13 -0.10 0.16 0.30 0.22 -0.27 17 1 0.33 0.11 0.05 -0.07 0.15 0.05 0.08 -0.28 -0.09 18 1 0.16 -0.31 0.30 0.05 -0.15 -0.03 -0.12 0.32 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 -0.03 0.01 -0.02 0.03 -0.01 0.03 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1512.7170 1518.7857 3054.4184 Red. masses -- 1.0529 1.0549 1.0368 Frc consts -- 1.4195 1.4336 5.6992 IR Inten -- 7.5375 6.6169 21.3013 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 0.02 0.45 -0.02 -0.13 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 0.05 0.05 0.05 -0.06 0.00 0.27 0.00 0.00 0.00 4 1 -0.02 0.03 -0.04 0.03 -0.30 -0.33 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 8 6 0.03 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.06 -0.10 0.04 0.03 -0.06 0.00 0.00 0.00 10 1 -0.07 0.10 0.06 0.02 0.06 0.01 0.00 0.01 -0.05 11 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.04 0.02 -0.03 12 1 -0.34 0.34 -0.48 -0.01 -0.02 0.04 -0.10 -0.44 -0.25 13 1 0.18 0.46 0.09 0.01 -0.05 -0.01 0.07 -0.13 0.67 14 1 -0.24 -0.37 -0.11 0.01 0.01 -0.03 -0.39 0.32 -0.07 15 6 0.00 0.00 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 16 1 0.07 0.05 -0.07 -0.13 -0.10 -0.21 0.00 0.00 0.00 17 1 0.03 -0.06 -0.02 0.46 0.03 0.03 0.00 0.00 0.00 18 1 -0.03 0.08 0.01 0.11 -0.18 0.39 0.00 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 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3065.8126 3067.8660 3072.5696 Red. masses -- 1.0360 1.0426 1.0547 Frc consts -- 5.7374 5.7816 5.8668 IR Inten -- 9.5709 1.8643 22.5354 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.16 0.15 -0.11 -0.32 -0.32 0.06 0.18 0.17 2 6 0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 0.01 -0.02 3 1 0.15 -0.18 0.01 -0.30 0.37 -0.03 0.14 -0.17 0.01 4 1 -0.22 -0.08 0.04 0.44 0.15 -0.08 -0.23 -0.08 0.04 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 0.01 0.00 0.00 0.01 7 1 0.00 0.01 -0.03 0.00 0.03 -0.07 0.00 0.04 -0.10 8 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.04 -0.04 9 1 -0.03 -0.13 -0.07 -0.05 -0.22 -0.13 -0.07 -0.35 -0.21 10 1 0.02 -0.03 0.12 0.05 -0.09 0.42 0.09 -0.15 0.68 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 14 1 -0.01 0.01 0.00 -0.04 0.03 -0.01 -0.08 0.06 -0.01 15 6 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.01 0.01 0.01 16 1 -0.34 0.41 -0.04 -0.10 0.12 -0.01 0.12 -0.15 0.01 17 1 -0.03 -0.20 0.44 -0.01 -0.06 0.13 0.01 0.09 -0.20 18 1 0.49 0.16 -0.09 0.14 0.05 -0.02 -0.21 -0.07 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3101.5563 3114.5911 3130.6935 Red. masses -- 1.0857 1.0989 1.1020 Frc consts -- 6.1535 6.2809 6.3638 IR Inten -- 5.0050 1.9108 31.8313 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 4 1 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.05 -0.02 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 0.03 -0.07 0.00 0.01 -0.03 0.00 0.00 -0.01 7 1 0.03 -0.37 0.84 0.01 -0.13 0.29 0.01 -0.06 0.13 8 6 0.01 0.02 0.02 -0.01 -0.04 -0.05 -0.01 -0.02 -0.04 9 1 -0.06 -0.30 -0.17 0.11 0.53 0.29 0.05 0.27 0.14 10 1 0.00 0.02 -0.05 0.05 -0.09 0.36 0.04 -0.08 0.32 11 6 0.00 -0.01 -0.01 0.02 0.01 0.05 -0.05 0.03 -0.06 12 1 0.02 0.08 0.04 -0.07 -0.35 -0.19 0.01 0.10 0.04 13 1 0.00 -0.01 0.04 -0.04 0.08 -0.39 0.05 -0.10 0.56 14 1 -0.03 0.02 -0.01 -0.13 0.11 -0.01 0.50 -0.40 0.07 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.02 0.03 0.00 0.03 -0.04 0.00 0.05 -0.06 0.01 17 1 0.00 0.02 -0.04 0.00 -0.02 0.05 0.00 -0.01 0.02 18 1 -0.02 -0.01 0.00 0.09 0.03 -0.01 0.09 0.03 -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 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.6006 3145.2917 3149.9643 Red. masses -- 1.1027 1.1021 1.1021 Frc consts -- 6.4041 6.4238 6.4432 IR Inten -- 17.2579 7.8359 24.8036 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 0.16 0.15 2 6 0.01 0.00 0.00 0.04 -0.01 0.00 -0.08 0.00 -0.01 3 1 -0.05 0.07 -0.01 -0.19 0.24 -0.02 0.30 -0.38 0.03 4 1 -0.08 -0.03 0.02 -0.30 -0.11 0.06 0.65 0.23 -0.13 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 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 8 6 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 9 1 0.05 0.23 0.13 -0.04 -0.20 -0.11 -0.01 -0.03 -0.01 10 1 0.01 -0.03 0.12 -0.02 0.03 -0.13 0.00 0.00 0.02 11 6 0.02 -0.07 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 12 1 0.14 0.60 0.33 -0.04 -0.19 -0.10 0.00 -0.02 -0.01 13 1 0.02 -0.04 0.14 -0.01 0.02 -0.09 0.00 0.00 0.00 14 1 -0.41 0.31 -0.07 0.08 -0.06 0.02 0.01 -0.01 0.00 15 6 -0.03 0.01 0.00 -0.07 0.02 0.01 -0.04 0.00 0.01 16 1 0.14 -0.18 0.01 0.34 -0.43 0.04 0.16 -0.21 0.02 17 1 -0.01 -0.02 0.04 -0.01 0.04 -0.07 0.00 0.04 -0.10 18 1 0.19 0.07 -0.03 0.55 0.20 -0.09 0.33 0.12 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3152.2630 3153.3266 3714.0559 Red. masses -- 1.1032 1.1028 1.0681 Frc consts -- 6.4587 6.4610 8.6812 IR Inten -- 6.9752 16.3037 83.7541 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.36 0.36 -0.14 -0.39 -0.40 0.00 0.00 0.00 2 6 -0.01 -0.06 -0.02 0.00 0.06 0.03 0.00 0.00 0.00 3 1 -0.21 0.25 -0.03 0.30 -0.35 0.04 0.00 0.00 0.00 4 1 0.18 0.05 -0.04 -0.12 -0.03 0.03 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 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.06 -0.03 -0.01 -0.05 -0.03 0.00 0.00 0.00 10 1 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.05 -0.05 0.00 0.04 -0.04 0.00 0.00 0.00 16 1 0.19 -0.22 0.01 0.23 -0.27 0.02 0.00 0.00 0.00 17 1 -0.03 -0.25 0.58 -0.03 -0.20 0.48 0.00 0.00 0.00 18 1 -0.26 -0.08 0.03 -0.14 -0.04 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.81 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1108.253341628.522862056.86521 X 0.99971 0.01042 -0.02179 Y -0.01096 0.99964 -0.02465 Z 0.02152 0.02488 0.99946 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07815 0.05319 0.04211 Rotational constants (GHZ): 1.62846 1.10821 0.87742 Zero-point vibrational energy 510788.5 (Joules/Mol) 122.08138 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.34 116.00 171.77 221.24 279.91 (Kelvin) 298.57 318.26 347.50 372.73 415.40 434.06 464.92 533.37 583.76 657.00 767.63 797.45 834.84 857.08 1096.76 1146.50 1298.17 1328.92 1370.03 1384.21 1406.76 1475.14 1487.95 1543.27 1608.30 1669.03 1743.64 1775.06 1843.50 1851.57 1889.97 1928.82 1971.29 2028.19 2032.00 2051.86 2058.23 2087.32 2131.97 2142.83 2155.81 2166.87 2169.88 2176.46 2185.19 4394.62 4411.02 4413.97 4420.74 4462.44 4481.20 4504.36 4517.18 4525.37 4532.09 4535.40 4536.93 5343.69 Zero-point correction= 0.194549 (Hartree/Particle) Thermal correction to Energy= 0.206440 Thermal correction to Enthalpy= 0.207384 Thermal correction to Gibbs Free Energy= 0.157024 Sum of electronic and zero-point Energies= -536.991407 Sum of electronic and thermal Energies= -536.979516 Sum of electronic and thermal Enthalpies= -536.978572 Sum of electronic and thermal Free Energies= -537.028932 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.543 43.655 105.991 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.697 Vibrational 127.765 37.693 34.008 Vibration 1 0.599 1.964 3.956 Vibration 2 0.600 1.962 3.876 Vibration 3 0.609 1.933 3.110 Vibration 4 0.619 1.898 2.625 Vibration 5 0.635 1.847 2.184 Vibration 6 0.641 1.829 2.065 Vibration 7 0.648 1.809 1.949 Vibration 8 0.658 1.777 1.792 Vibration 9 0.668 1.747 1.668 Vibration 10 0.685 1.695 1.481 Vibration 11 0.694 1.671 1.408 Vibration 12 0.708 1.629 1.294 Vibration 13 0.743 1.532 1.077 Vibration 14 0.771 1.458 0.942 Vibration 15 0.815 1.346 0.776 Vibration 16 0.889 1.176 0.579 Vibration 17 0.910 1.130 0.535 Vibration 18 0.937 1.074 0.485 Vibration 19 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.594509D-72 -72.225842 -166.306147 Total V=0 0.182105D+18 17.260322 39.743361 Vib (Bot) 0.602382D-86 -86.220128 -198.529181 Vib (Bot) 1 0.266241D+01 0.425275 0.979231 Vib (Bot) 2 0.255421D+01 0.407257 0.937743 Vib (Bot) 3 0.171201D+01 0.233506 0.537668 Vib (Bot) 4 0.131723D+01 0.119661 0.275531 Vib (Bot) 5 0.102705D+01 0.011590 0.026687 Vib (Bot) 6 0.958062D+00 -0.018606 -0.042843 Vib (Bot) 7 0.893763D+00 -0.048778 -0.112315 Vib (Bot) 8 0.811288D+00 -0.090825 -0.209132 Vib (Bot) 9 0.750090D+00 -0.124887 -0.287562 Vib (Bot) 10 0.662821D+00 -0.178604 -0.411250 Vib (Bot) 11 0.629778D+00 -0.200813 -0.462388 Vib (Bot) 12 0.580649D+00 -0.236087 -0.543609 Vib (Bot) 13 0.490867D+00 -0.309036 -0.711581 Vib (Bot) 14 0.437438D+00 -0.359083 -0.826820 Vib (Bot) 15 0.373513D+00 -0.427695 -0.984804 Vib (Bot) 16 0.298770D+00 -0.524662 -1.208080 Vib (Bot) 17 0.281982D+00 -0.549779 -1.265914 Vib (Bot) 18 0.262554D+00 -0.580782 -1.337300 Vib (Bot) 19 0.251767D+00 -0.599000 -1.379249 Vib (V=0) 0.184517D+04 3.266036 7.520326 Vib (V=0) 1 0.320895D+01 0.506363 1.165945 Vib (V=0) 2 0.310269D+01 0.491738 1.132269 Vib (V=0) 3 0.228353D+01 0.358607 0.825722 Vib (V=0) 4 0.190893D+01 0.280791 0.646545 Vib (V=0) 5 0.164229D+01 0.215450 0.496091 Vib (V=0) 6 0.158069D+01 0.198846 0.457859 Vib (V=0) 7 0.152412D+01 0.183018 0.421414 Vib (V=0) 8 0.145299D+01 0.162262 0.373623 Vib (V=0) 9 0.140146D+01 0.146582 0.337516 Vib (V=0) 10 0.133026D+01 0.123937 0.285375 Vib (V=0) 11 0.130413D+01 0.115320 0.265534 Vib (V=0) 12 0.126626D+01 0.102523 0.236067 Vib (V=0) 13 0.120068D+01 0.079427 0.182887 Vib (V=0) 14 0.116434D+01 0.066081 0.152157 Vib (V=0) 15 0.112411D+01 0.050808 0.116990 Vib (V=0) 16 0.108246D+01 0.034413 0.079239 Vib (V=0) 17 0.107403D+01 0.031018 0.071420 Vib (V=0) 18 0.106474D+01 0.027245 0.062733 Vib (V=0) 19 0.105981D+01 0.025228 0.058089 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.689709D+06 5.838666 13.444025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001048 0.000000395 0.000005175 2 6 0.000016462 -0.000002235 -0.000007945 3 1 0.000000871 0.000002586 0.000004659 4 1 0.000002622 0.000001931 -0.000001056 5 6 -0.000073739 0.000012304 0.000011577 6 6 0.000016994 0.000079105 0.000043999 7 1 -0.000004209 -0.000008364 -0.000007904 8 6 -0.000003981 -0.000021051 0.000002564 9 1 -0.000001035 0.000002991 0.000003974 10 1 -0.000002973 -0.000004906 0.000001739 11 6 0.000006636 -0.000005718 -0.000004087 12 1 0.000003246 -0.000003001 0.000000337 13 1 0.000003565 -0.000002066 0.000002065 14 1 0.000001651 0.000002307 -0.000001053 15 6 0.000014426 -0.000014662 -0.000024459 16 1 -0.000005562 -0.000001143 -0.000003049 17 1 -0.000002212 -0.000006650 -0.000000071 18 1 0.000003235 0.000007197 -0.000003797 19 8 0.000029455 -0.000010057 0.000013684 20 8 0.000008898 0.000022553 0.000000247 21 1 -0.000006627 0.000002975 -0.000003736 22 8 0.000007960 -0.000082976 -0.000024403 23 8 -0.000014635 0.000028485 -0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082976 RMS 0.000019809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064956 RMS 0.000009955 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 --- 0.00161 0.00173 0.00244 0.00297 0.00713 Eigenvalues --- 0.00797 0.01921 0.03507 0.03801 0.03828 Eigenvalues --- 0.03964 0.04430 0.04485 0.04526 0.04567 Eigenvalues --- 0.04584 0.04606 0.04724 0.06449 0.06855 Eigenvalues --- 0.07004 0.07340 0.07625 0.10616 0.12203 Eigenvalues --- 0.12330 0.12615 0.13904 0.14038 0.14361 Eigenvalues --- 0.14598 0.14959 0.16000 0.16991 0.18589 Eigenvalues --- 0.19581 0.20416 0.21078 0.21917 0.24356 Eigenvalues --- 0.27297 0.28254 0.29152 0.29644 0.31659 Eigenvalues --- 0.33083 0.33741 0.33914 0.34236 0.34338 Eigenvalues --- 0.34380 0.34480 0.34522 0.34572 0.34881 Eigenvalues --- 0.34987 0.35019 0.35195 0.36185 0.42358 Eigenvalues --- 0.47584 0.50559 0.54909 Angle between quadratic step and forces= 76.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047847 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R2 2.05724 0.00000 0.00000 -0.00001 -0.00001 2.05723 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 2.87664 0.00000 0.00000 0.00000 0.00000 2.87665 R5 2.91831 0.00001 0.00000 0.00016 0.00016 2.91846 R6 2.88256 0.00003 0.00000 0.00011 0.00011 2.88266 R7 2.69994 -0.00001 0.00000 -0.00016 -0.00016 2.69978 R8 2.05949 0.00000 0.00000 0.00002 0.00002 2.05951 R9 2.86977 0.00002 0.00000 0.00009 0.00009 2.86985 R10 2.75242 -0.00006 0.00000 -0.00036 -0.00036 2.75206 R11 2.05901 -0.00001 0.00000 -0.00002 -0.00002 2.05899 R12 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R13 2.87899 0.00001 0.00000 0.00004 0.00004 2.87903 R14 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R15 2.06137 0.00000 0.00000 -0.00001 -0.00001 2.06136 R16 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05806 R17 2.05749 0.00000 0.00000 -0.00001 -0.00001 2.05748 R18 2.05657 0.00000 0.00000 -0.00001 -0.00001 2.05657 R19 2.05769 -0.00001 0.00000 -0.00001 -0.00001 2.05768 R20 2.68676 0.00001 0.00000 0.00004 0.00004 2.68680 R21 1.83042 -0.00001 0.00000 -0.00002 -0.00002 1.83040 R22 2.45627 0.00004 0.00000 0.00010 0.00010 2.45637 A1 1.90317 -0.00001 0.00000 -0.00004 -0.00004 1.90313 A2 1.89590 0.00000 0.00000 -0.00003 -0.00003 1.89586 A3 1.93921 0.00000 0.00000 -0.00004 -0.00004 1.93917 A4 1.89048 0.00000 0.00000 0.00000 0.00000 1.89048 A5 1.92700 0.00001 0.00000 0.00007 0.00007 1.92707 A6 1.90717 0.00000 0.00000 0.00005 0.00005 1.90722 A7 1.96340 -0.00001 0.00000 -0.00013 -0.00013 1.96327 A8 1.94742 0.00001 0.00000 0.00004 0.00004 1.94746 A9 1.78988 0.00000 0.00000 0.00004 0.00004 1.78992 A10 1.92389 -0.00001 0.00000 -0.00010 -0.00010 1.92378 A11 1.91469 0.00000 0.00000 -0.00003 -0.00003 1.91466 A12 1.92030 0.00001 0.00000 0.00021 0.00021 1.92051 A13 1.89940 0.00000 0.00000 -0.00012 -0.00012 1.89928 A14 2.01895 -0.00001 0.00000 -0.00011 -0.00011 2.01883 A15 1.91499 0.00000 0.00000 0.00008 0.00008 1.91507 A16 1.93131 0.00001 0.00000 -0.00001 -0.00001 1.93131 A17 1.85143 0.00000 0.00000 0.00020 0.00020 1.85162 A18 1.83997 0.00000 0.00000 0.00000 0.00000 1.83997 A19 1.89138 0.00000 0.00000 0.00003 0.00003 1.89141 A20 1.89908 0.00000 0.00000 -0.00005 -0.00005 1.89903 A21 1.96804 0.00000 0.00000 0.00000 0.00000 1.96804 A22 1.86359 0.00000 0.00000 -0.00001 -0.00001 1.86359 A23 1.91638 0.00000 0.00000 0.00002 0.00002 1.91641 A24 1.92217 0.00000 0.00000 0.00000 0.00000 1.92216 A25 1.94080 0.00000 0.00000 -0.00001 -0.00001 1.94079 A26 1.93634 0.00000 0.00000 0.00002 0.00002 1.93635 A27 1.93187 0.00001 0.00000 0.00006 0.00006 1.93192 A28 1.88504 0.00000 0.00000 -0.00001 -0.00001 1.88503 A29 1.88411 0.00000 0.00000 -0.00004 -0.00004 1.88407 A30 1.88357 0.00000 0.00000 -0.00001 -0.00001 1.88356 A31 1.94430 0.00000 0.00000 -0.00002 -0.00002 1.94428 A32 1.93992 0.00001 0.00000 0.00013 0.00013 1.94005 A33 1.89592 0.00000 0.00000 -0.00004 -0.00004 1.89588 A34 1.90239 -0.00001 0.00000 -0.00001 -0.00001 1.90238 A35 1.88970 0.00000 0.00000 -0.00001 -0.00001 1.88969 A36 1.89016 0.00000 0.00000 -0.00005 -0.00005 1.89011 A37 1.92730 0.00003 0.00000 0.00002 0.00002 1.92733 A38 1.75058 0.00001 0.00000 0.00001 0.00001 1.75060 A39 1.97988 0.00000 0.00000 0.00004 0.00004 1.97992 D1 0.94016 0.00000 0.00000 0.00079 0.00079 0.94095 D2 3.11292 -0.00001 0.00000 0.00058 0.00058 3.11351 D3 -1.11547 0.00001 0.00000 0.00086 0.00086 -1.11460 D4 -1.17377 0.00000 0.00000 0.00082 0.00082 -1.17294 D5 0.99900 -0.00001 0.00000 0.00061 0.00061 0.99961 D6 3.05379 0.00001 0.00000 0.00090 0.00090 3.05469 D7 3.03189 0.00000 0.00000 0.00075 0.00075 3.03264 D8 -1.07853 -0.00001 0.00000 0.00054 0.00054 -1.07799 D9 0.97626 0.00001 0.00000 0.00083 0.00083 0.97709 D10 -3.10491 0.00000 0.00000 -0.00023 -0.00023 -3.10513 D11 0.99187 0.00000 0.00000 -0.00003 -0.00003 0.99183 D12 -1.08621 0.00000 0.00000 -0.00001 -0.00001 -1.08622 D13 0.99261 0.00000 0.00000 -0.00010 -0.00010 0.99251 D14 -1.19381 0.00000 0.00000 0.00009 0.00009 -1.19371 D15 3.01130 0.00000 0.00000 0.00011 0.00011 3.01141 D16 -1.12460 -0.00001 0.00000 -0.00027 -0.00027 -1.12487 D17 2.97218 -0.00001 0.00000 -0.00008 -0.00008 2.97209 D18 0.89410 -0.00001 0.00000 -0.00006 -0.00006 0.89404 D19 -0.99925 0.00001 0.00000 0.00111 0.00111 -0.99814 D20 -3.12455 0.00001 0.00000 0.00105 0.00105 -3.12350 D21 1.08074 0.00001 0.00000 0.00106 0.00106 1.08179 D22 1.19549 0.00000 0.00000 0.00089 0.00089 1.19638 D23 -0.92980 0.00000 0.00000 0.00083 0.00083 -0.92898 D24 -3.00771 0.00000 0.00000 0.00083 0.00083 -3.00687 D25 -2.97383 0.00000 0.00000 0.00092 0.00092 -2.97291 D26 1.18405 0.00000 0.00000 0.00086 0.00086 1.18491 D27 -0.89385 0.00000 0.00000 0.00087 0.00087 -0.89298 D28 -3.13828 -0.00002 0.00000 -0.00004 -0.00004 -3.13832 D29 1.05502 0.00000 0.00000 0.00011 0.00011 1.05514 D30 -1.06434 0.00000 0.00000 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 5 days 11 hours 1 minutes 0.2 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 09:10:11 2017.