Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104470/Gau-39081.inp" -scrdir="/scratch/9104470/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39086. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r10.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 -2.90702 0.1828 -1.12562 6 -1.8848 0.04338 -1.48873 1 -1.81306 -0.93983 -1.96697 1 -1.67662 0.81091 -2.24252 6 -0.88912 0.16979 -0.33494 6 0.52804 -0.21482 -0.79024 1 0.4753 -1.23498 -1.19022 1 0.81173 0.44054 -1.6236 6 1.64791 -0.15723 0.25607 1 1.2636 -0.51643 1.2221 6 2.84613 -1.01617 -0.15487 1 2.56941 -2.07614 -0.20405 1 3.66235 -0.92059 0.57297 1 3.22659 -0.70569 -1.13543 6 -1.00384 1.51757 0.37167 1 -2.03838 1.68896 0.68257 1 -0.70196 2.31604 -0.314 1 -0.35128 1.57 1.24574 8 -1.21009 -0.91587 0.6578 8 -2.41031 -0.80411 1.19457 8 2.03055 1.2244 0.38223 1 2.73222 1.294 1.04851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5292 estimate D2E/DX2 ! ! R5 R(5,6) 1.5374 estimate D2E/DX2 ! ! R6 R(5,15) 1.5261 estimate D2E/DX2 ! ! R7 R(5,19) 1.5057 estimate D2E/DX2 ! ! R8 R(6,7) 1.097 estimate D2E/DX2 ! ! R9 R(6,8) 1.0975 estimate D2E/DX2 ! ! R10 R(6,9) 1.5337 estimate D2E/DX2 ! ! R11 R(9,10) 1.1 estimate D2E/DX2 ! ! R12 R(9,11) 1.5305 estimate D2E/DX2 ! ! R13 R(9,21) 1.4392 estimate D2E/DX2 ! ! R14 R(11,12) 1.0966 estimate D2E/DX2 ! ! R15 R(11,13) 1.0978 estimate D2E/DX2 ! ! R16 R(11,14) 1.0967 estimate D2E/DX2 ! ! R17 R(15,16) 1.0938 estimate D2E/DX2 ! ! R18 R(15,17) 1.0949 estimate D2E/DX2 ! ! R19 R(15,18) 1.0921 estimate D2E/DX2 ! ! R20 R(19,20) 1.3195 estimate D2E/DX2 ! ! R21 R(21,22) 0.9701 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6926 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4615 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3348 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4123 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1525 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7204 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8583 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.925 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4003 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.2998 estimate D2E/DX2 ! ! A11 A(6,5,19) 102.2028 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.39 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2357 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.2868 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.4938 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9099 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.5874 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.8703 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3759 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.5563 estimate D2E/DX2 ! ! A21 A(6,9,21) 106.857 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.031 estimate D2E/DX2 ! ! A23 A(10,9,21) 109.2325 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.7421 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.9131 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.8073 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.6587 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5486 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7297 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.0732 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.9441 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.4733 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.5968 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.9365 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2788 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.5458 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6424 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7468 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 172.1506 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -57.5826 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 61.2681 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 51.4949 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -178.2384 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -59.3876 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -68.4036 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 61.8631 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -179.2861 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -56.7962 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 58.2446 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.3223 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.7355 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -70.2237 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 52.2094 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 57.3971 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 172.4379 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -65.129 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 53.7378 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -65.8975 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 175.1636 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -178.3249 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 62.0398 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -56.8991 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -64.5257 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 175.839 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 56.9001 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.8988 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -179.6124 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.2021 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 38.6407 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 159.3434 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -79.4856 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -83.191 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 37.5117 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 158.6827 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 161.287 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -78.0104 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 43.1606 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -63.8938 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 176.732 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 56.8666 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 57.0103 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -62.3639 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 177.7708 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 177.224 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 57.8498 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -62.0155 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 179.2613 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 61.0412 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -59.0523 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.907017 0.182801 -1.125618 2 6 0 -1.884801 0.043378 -1.488729 3 1 0 -1.813059 -0.939829 -1.966967 4 1 0 -1.676622 0.810909 -2.242524 5 6 0 -0.889119 0.169786 -0.334939 6 6 0 0.528038 -0.214819 -0.790235 7 1 0 0.475304 -1.234983 -1.190215 8 1 0 0.811734 0.440535 -1.623598 9 6 0 1.647912 -0.157234 0.256069 10 1 0 1.263596 -0.516431 1.222095 11 6 0 2.846129 -1.016166 -0.154871 12 1 0 2.569406 -2.076142 -0.204052 13 1 0 3.662348 -0.920591 0.572965 14 1 0 3.226587 -0.705685 -1.135435 15 6 0 -1.003841 1.517573 0.371666 16 1 0 -2.038385 1.688962 0.682567 17 1 0 -0.701963 2.316035 -0.313996 18 1 0 -0.351280 1.570002 1.245741 19 8 0 -1.210088 -0.915874 0.657795 20 8 0 -2.410308 -0.804114 1.194572 21 8 0 2.030550 1.224401 0.382228 22 1 0 2.732219 1.294004 1.048510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093716 0.000000 3 H 1.779019 1.095698 0.000000 4 H 1.776477 1.095741 1.777535 0.000000 5 C 2.167315 1.529246 2.179088 2.161037 0.000000 6 C 3.474217 2.525144 2.718653 2.832276 1.537384 7 H 3.668021 2.700632 2.434556 3.150209 2.136942 8 H 3.760787 2.728960 2.985439 2.590784 2.151011 9 C 4.772008 3.945203 4.187202 4.269988 2.625406 10 H 4.836806 4.192178 4.451425 4.733952 2.743981 11 C 5.956388 5.028271 4.999755 5.305825 3.923134 12 H 5.995274 5.097325 4.858506 5.524417 4.125860 13 H 6.874534 5.995889 6.035868 6.279305 4.767501 14 H 6.197629 5.178050 5.113150 5.250444 4.283256 15 C 2.765060 2.531879 3.487530 2.790340 1.526100 16 H 2.508501 2.728747 3.739164 3.075387 2.159636 17 H 3.173591 2.818523 3.816739 2.633360 2.154495 18 H 3.752261 3.487061 4.330998 3.807985 2.179088 19 O 2.695778 2.446010 2.693237 3.407533 1.505722 20 O 2.569825 2.862605 3.220319 3.867845 2.366834 21 O 5.266697 4.497251 4.997593 4.561077 3.186065 22 H 6.145127 5.414658 5.894291 5.522876 4.036321 6 7 8 9 10 6 C 0.000000 7 H 1.097041 0.000000 8 H 1.097482 1.763056 0.000000 9 C 1.533684 2.151346 2.142351 0.000000 10 H 2.163675 2.637605 3.036105 1.099967 0.000000 11 C 2.533652 2.596272 2.901362 1.530477 2.156428 12 H 2.824060 2.462789 3.382039 2.177859 2.484297 13 H 3.490033 3.655803 3.847539 2.177404 2.517683 14 H 2.764467 2.802270 2.717285 2.174695 3.073613 15 C 2.588020 3.493409 2.904721 3.138492 3.162542 16 H 3.518530 4.286654 3.873002 4.144771 4.007234 17 H 2.853932 3.842323 2.742961 3.458894 3.774369 18 H 2.846750 3.805925 3.295664 2.821270 2.638482 19 O 2.368407 2.521412 3.336520 2.984138 2.568482 20 O 3.594524 3.768237 4.457891 4.215257 3.685253 21 O 2.388214 3.307558 2.474530 1.439181 2.079445 22 H 3.242830 4.062183 3.399534 1.977315 2.337661 11 12 13 14 15 11 C 0.000000 12 H 1.096605 0.000000 13 H 1.097767 1.770191 0.000000 14 H 1.096655 1.782558 1.776148 0.000000 15 C 4.638895 5.100425 5.268632 5.011063 0.000000 16 H 5.646016 6.016132 6.270577 6.062953 1.093762 17 H 4.870097 5.477697 5.505421 5.023849 1.094899 18 H 4.344353 4.891490 4.771257 4.863115 1.092058 19 O 4.138041 4.046428 4.873177 4.789983 2.458876 20 O 5.431031 5.326514 6.105499 6.100263 2.836469 21 O 2.444133 3.395243 2.701876 2.731124 3.048539 22 H 2.607295 3.599070 2.448615 3.002128 3.803452 16 17 18 19 20 16 H 0.000000 17 H 1.781118 0.000000 18 H 1.782594 1.764178 0.000000 19 O 2.733470 3.412888 2.694960 0.000000 20 O 2.572140 3.863878 3.143031 1.319526 0.000000 21 O 4.106367 3.023743 2.556992 3.893385 4.949343 22 H 4.800892 3.833350 3.102103 4.536298 5.555989 21 22 21 O 0.000000 22 H 0.970111 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.907017 0.182801 1.125618 2 6 0 1.884801 0.043378 1.488729 3 1 0 1.813059 -0.939829 1.966967 4 1 0 1.676622 0.810909 2.242524 5 6 0 0.889119 0.169786 0.334939 6 6 0 -0.528038 -0.214819 0.790235 7 1 0 -0.475304 -1.234983 1.190215 8 1 0 -0.811734 0.440535 1.623598 9 6 0 -1.647912 -0.157234 -0.256069 10 1 0 -1.263596 -0.516431 -1.222095 11 6 0 -2.846129 -1.016166 0.154871 12 1 0 -2.569406 -2.076142 0.204052 13 1 0 -3.662348 -0.920591 -0.572965 14 1 0 -3.226587 -0.705685 1.135435 15 6 0 1.003841 1.517573 -0.371666 16 1 0 2.038385 1.688962 -0.682567 17 1 0 0.701963 2.316035 0.313996 18 1 0 0.351280 1.570002 -1.245741 19 8 0 1.210088 -0.915874 -0.657795 20 8 0 2.410308 -0.804114 -1.194572 21 8 0 -2.030550 1.224401 -0.382228 22 1 0 -2.732219 1.294004 -1.048510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5184200 0.9530877 0.9167263 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.4022935198 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.3877364233 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048744081 A.U. after 19 cycles NFock= 19 Conv=0.50D-08 -V/T= 2.0066 = 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36095 -19.31619 -19.25992 -10.36472 -10.34964 Alpha occ. eigenvalues -- -10.29775 -10.28650 -10.28609 -10.27832 -1.28207 Alpha occ. eigenvalues -- -1.12802 -0.98620 -0.88932 -0.86487 -0.79821 Alpha occ. eigenvalues -- -0.79601 -0.70386 -0.66395 -0.61536 -0.59231 Alpha occ. eigenvalues -- -0.58457 -0.57906 -0.53897 -0.53121 -0.50780 Alpha occ. eigenvalues -- -0.50189 -0.48507 -0.47607 -0.47074 -0.46471 Alpha occ. eigenvalues -- -0.45707 -0.44352 -0.42790 -0.40845 -0.36885 Alpha occ. eigenvalues -- -0.35938 -0.35701 Alpha virt. eigenvalues -- 0.02704 0.03358 0.03737 0.04347 0.05152 Alpha virt. eigenvalues -- 0.05234 0.05554 0.06064 0.07068 0.07388 Alpha virt. eigenvalues -- 0.07643 0.08157 0.09107 0.09761 0.10311 Alpha virt. eigenvalues -- 0.11225 0.11464 0.11842 0.12477 0.12683 Alpha virt. eigenvalues -- 0.13272 0.13417 0.13761 0.14036 0.14603 Alpha virt. eigenvalues -- 0.14626 0.15122 0.15397 0.15974 0.16992 Alpha virt. eigenvalues -- 0.17525 0.17697 0.18238 0.18801 0.19332 Alpha virt. eigenvalues -- 0.19728 0.20214 0.20447 0.20936 0.21169 Alpha virt. eigenvalues -- 0.21606 0.22312 0.22806 0.23484 0.23867 Alpha virt. eigenvalues -- 0.23987 0.24275 0.25530 0.25868 0.26224 Alpha virt. eigenvalues -- 0.26779 0.27296 0.27841 0.28124 0.28890 Alpha virt. eigenvalues -- 0.28955 0.29594 0.30472 0.30580 0.31643 Alpha virt. eigenvalues -- 0.31867 0.32223 0.32638 0.33446 0.33744 Alpha virt. eigenvalues -- 0.34156 0.34747 0.35045 0.35198 0.35903 Alpha virt. eigenvalues -- 0.36392 0.36754 0.37202 0.37637 0.38094 Alpha virt. eigenvalues -- 0.38546 0.38686 0.39306 0.39421 0.39901 Alpha virt. eigenvalues -- 0.40076 0.40620 0.41119 0.41212 0.41501 Alpha virt. eigenvalues -- 0.41921 0.42855 0.43074 0.43588 0.43702 Alpha virt. eigenvalues -- 0.44326 0.45025 0.45151 0.45761 0.45948 Alpha virt. eigenvalues -- 0.46557 0.47415 0.47716 0.47818 0.48459 Alpha virt. eigenvalues -- 0.49100 0.49414 0.49772 0.50046 0.50243 Alpha virt. eigenvalues -- 0.50890 0.51797 0.52165 0.52768 0.53612 Alpha virt. eigenvalues -- 0.53948 0.54598 0.54631 0.55354 0.55593 Alpha virt. eigenvalues -- 0.55959 0.56657 0.57215 0.57482 0.58856 Alpha virt. eigenvalues -- 0.59680 0.60033 0.60540 0.61162 0.61504 Alpha virt. eigenvalues -- 0.62672 0.62791 0.63841 0.64098 0.64657 Alpha virt. eigenvalues -- 0.64997 0.65895 0.66544 0.66959 0.67781 Alpha virt. eigenvalues -- 0.69170 0.69876 0.70489 0.70686 0.71568 Alpha virt. eigenvalues -- 0.72226 0.73087 0.73274 0.74223 0.74451 Alpha virt. eigenvalues -- 0.74896 0.75764 0.76030 0.76724 0.77780 Alpha virt. eigenvalues -- 0.78196 0.78660 0.79379 0.80548 0.81056 Alpha virt. eigenvalues -- 0.81574 0.82297 0.82997 0.83055 0.83851 Alpha virt. eigenvalues -- 0.84546 0.84950 0.85511 0.85912 0.86401 Alpha virt. eigenvalues -- 0.87179 0.87639 0.88161 0.88542 0.89515 Alpha virt. eigenvalues -- 0.89962 0.90316 0.91466 0.91533 0.92098 Alpha virt. eigenvalues -- 0.92130 0.92858 0.93506 0.93895 0.94056 Alpha virt. eigenvalues -- 0.95409 0.95984 0.96598 0.97053 0.97452 Alpha virt. eigenvalues -- 0.98386 0.99038 0.99521 1.00467 1.00748 Alpha virt. eigenvalues -- 1.01546 1.01675 1.02776 1.03130 1.04532 Alpha virt. eigenvalues -- 1.04646 1.05182 1.05531 1.05695 1.06330 Alpha virt. eigenvalues -- 1.07406 1.07722 1.09056 1.09559 1.10267 Alpha virt. eigenvalues -- 1.10884 1.11298 1.12025 1.12494 1.13020 Alpha virt. eigenvalues -- 1.13653 1.14552 1.14660 1.15543 1.16358 Alpha virt. eigenvalues -- 1.17033 1.17398 1.17894 1.18688 1.19721 Alpha virt. eigenvalues -- 1.20731 1.20943 1.21628 1.22526 1.24284 Alpha virt. eigenvalues -- 1.24490 1.24692 1.25195 1.26437 1.27528 Alpha virt. eigenvalues -- 1.27802 1.28866 1.30045 1.30990 1.31331 Alpha virt. eigenvalues -- 1.31996 1.33034 1.33708 1.33979 1.34498 Alpha virt. eigenvalues -- 1.35297 1.35987 1.36640 1.38090 1.38364 Alpha virt. eigenvalues -- 1.39162 1.40397 1.40996 1.41104 1.42264 Alpha virt. eigenvalues -- 1.43186 1.43447 1.44064 1.45031 1.45917 Alpha virt. eigenvalues -- 1.46536 1.46962 1.48031 1.48231 1.48507 Alpha virt. eigenvalues -- 1.49956 1.50595 1.51483 1.52177 1.53270 Alpha virt. eigenvalues -- 1.53378 1.53741 1.54032 1.55838 1.56163 Alpha virt. eigenvalues -- 1.56751 1.57282 1.58614 1.59185 1.59452 Alpha virt. eigenvalues -- 1.60206 1.60690 1.61213 1.61297 1.61826 Alpha virt. eigenvalues -- 1.62697 1.63581 1.64477 1.65771 1.66219 Alpha virt. eigenvalues -- 1.66393 1.66996 1.67414 1.68010 1.69346 Alpha virt. eigenvalues -- 1.70002 1.71011 1.71322 1.72047 1.72684 Alpha virt. eigenvalues -- 1.73588 1.73791 1.74351 1.76050 1.76209 Alpha virt. eigenvalues -- 1.76980 1.78490 1.79188 1.79589 1.80200 Alpha virt. eigenvalues -- 1.80312 1.80658 1.82376 1.82753 1.83584 Alpha virt. eigenvalues -- 1.84531 1.86135 1.86808 1.87069 1.87992 Alpha virt. eigenvalues -- 1.88528 1.89395 1.90330 1.90502 1.92354 Alpha virt. eigenvalues -- 1.92739 1.93545 1.94909 1.95255 1.95955 Alpha virt. eigenvalues -- 1.97161 1.98373 1.99604 2.00261 2.00986 Alpha virt. eigenvalues -- 2.01455 2.02062 2.03049 2.04303 2.05793 Alpha virt. eigenvalues -- 2.06445 2.07443 2.07539 2.09228 2.09655 Alpha virt. eigenvalues -- 2.10967 2.11487 2.12986 2.13259 2.14426 Alpha virt. eigenvalues -- 2.15227 2.15425 2.17225 2.18740 2.19282 Alpha virt. eigenvalues -- 2.20058 2.20932 2.21990 2.23389 2.23579 Alpha virt. eigenvalues -- 2.24771 2.25732 2.25972 2.26970 2.28313 Alpha virt. eigenvalues -- 2.29680 2.30739 2.31883 2.32473 2.33865 Alpha virt. eigenvalues -- 2.35168 2.36348 2.36997 2.38853 2.40181 Alpha virt. eigenvalues -- 2.41735 2.43413 2.44516 2.46431 2.48165 Alpha virt. eigenvalues -- 2.48469 2.50251 2.51488 2.51910 2.54162 Alpha virt. eigenvalues -- 2.55157 2.57451 2.59428 2.59765 2.61598 Alpha virt. eigenvalues -- 2.62151 2.64113 2.66244 2.68139 2.68841 Alpha virt. eigenvalues -- 2.70619 2.73940 2.76525 2.77332 2.78930 Alpha virt. eigenvalues -- 2.80724 2.82722 2.85865 2.86229 2.88923 Alpha virt. eigenvalues -- 2.91563 2.93043 2.94939 2.95908 2.98105 Alpha virt. eigenvalues -- 3.00440 3.01056 3.03640 3.05433 3.08301 Alpha virt. eigenvalues -- 3.09494 3.11945 3.14069 3.19779 3.20655 Alpha virt. eigenvalues -- 3.22559 3.24447 3.26281 3.26984 3.28178 Alpha virt. eigenvalues -- 3.30013 3.31240 3.33895 3.35102 3.36879 Alpha virt. eigenvalues -- 3.37542 3.38766 3.40193 3.41614 3.43023 Alpha virt. eigenvalues -- 3.43458 3.45515 3.45622 3.46387 3.46995 Alpha virt. eigenvalues -- 3.49640 3.50192 3.50886 3.52454 3.53948 Alpha virt. eigenvalues -- 3.54675 3.56072 3.56936 3.57549 3.58139 Alpha virt. eigenvalues -- 3.58845 3.59114 3.60258 3.61013 3.61839 Alpha virt. eigenvalues -- 3.63823 3.64521 3.66405 3.67907 3.69149 Alpha virt. eigenvalues -- 3.70479 3.71336 3.72065 3.73683 3.74305 Alpha virt. eigenvalues -- 3.74768 3.75422 3.76100 3.77674 3.79398 Alpha virt. eigenvalues -- 3.81995 3.82407 3.82902 3.83095 3.85542 Alpha virt. eigenvalues -- 3.86270 3.87746 3.88519 3.90179 3.90834 Alpha virt. eigenvalues -- 3.91585 3.93140 3.94504 3.95531 3.96203 Alpha virt. eigenvalues -- 3.97542 3.98510 3.99295 4.00914 4.01994 Alpha virt. eigenvalues -- 4.03209 4.03669 4.04187 4.05770 4.06693 Alpha virt. eigenvalues -- 4.07519 4.09330 4.09943 4.12007 4.12641 Alpha virt. eigenvalues -- 4.12938 4.14924 4.16234 4.17254 4.17992 Alpha virt. eigenvalues -- 4.18357 4.20942 4.21618 4.22806 4.24814 Alpha virt. eigenvalues -- 4.26355 4.28842 4.29803 4.30723 4.32982 Alpha virt. eigenvalues -- 4.33672 4.35638 4.37373 4.38955 4.39461 Alpha virt. eigenvalues -- 4.43027 4.43272 4.43605 4.45273 4.46450 Alpha virt. eigenvalues -- 4.48529 4.49491 4.51896 4.52473 4.52934 Alpha virt. eigenvalues -- 4.54683 4.56725 4.57681 4.58305 4.59653 Alpha virt. eigenvalues -- 4.60969 4.62703 4.62835 4.64871 4.65318 Alpha virt. eigenvalues -- 4.67097 4.68629 4.69177 4.71454 4.72335 Alpha virt. eigenvalues -- 4.72905 4.74603 4.76336 4.78235 4.79214 Alpha virt. eigenvalues -- 4.80105 4.82327 4.84067 4.85530 4.86548 Alpha virt. eigenvalues -- 4.88119 4.88818 4.91052 4.92170 4.94702 Alpha virt. eigenvalues -- 4.95295 4.96394 4.97311 4.99773 5.01259 Alpha virt. eigenvalues -- 5.03482 5.04686 5.05752 5.06850 5.08354 Alpha virt. eigenvalues -- 5.08991 5.10570 5.11214 5.12244 5.14406 Alpha virt. eigenvalues -- 5.15472 5.16518 5.17622 5.19459 5.20186 Alpha virt. eigenvalues -- 5.23202 5.24192 5.25013 5.25680 5.26044 Alpha virt. eigenvalues -- 5.28615 5.29624 5.31035 5.33248 5.35572 Alpha virt. eigenvalues -- 5.37798 5.39219 5.41539 5.42375 5.44450 Alpha virt. eigenvalues -- 5.45982 5.48379 5.50803 5.51924 5.54229 Alpha virt. eigenvalues -- 5.55887 5.57510 5.57880 5.58667 5.63516 Alpha virt. eigenvalues -- 5.65575 5.66826 5.73790 5.75872 5.77417 Alpha virt. eigenvalues -- 5.81072 5.82875 5.86215 5.87268 5.88987 Alpha virt. eigenvalues -- 5.90504 5.92091 5.92437 5.97151 5.97709 Alpha virt. eigenvalues -- 5.98844 6.02012 6.03660 6.04853 6.08626 Alpha virt. eigenvalues -- 6.11364 6.13061 6.26426 6.27614 6.29517 Alpha virt. eigenvalues -- 6.30653 6.40950 6.42811 6.44054 6.48229 Alpha virt. eigenvalues -- 6.51395 6.53501 6.57646 6.59403 6.61765 Alpha virt. eigenvalues -- 6.64328 6.65721 6.65884 6.66179 6.68643 Alpha virt. eigenvalues -- 6.71001 6.74652 6.77820 6.80938 6.82429 Alpha virt. eigenvalues -- 6.83690 6.91958 6.96603 7.00483 7.04153 Alpha virt. eigenvalues -- 7.06503 7.14885 7.18051 7.18533 7.19068 Alpha virt. eigenvalues -- 7.24709 7.29092 7.34514 7.40371 7.46754 Alpha virt. eigenvalues -- 7.49344 7.65857 7.81254 7.90152 7.98299 Alpha virt. eigenvalues -- 8.29106 8.37876 13.47869 15.52975 16.00443 Alpha virt. eigenvalues -- 17.33002 17.53209 17.71206 18.15480 18.34543 Alpha virt. eigenvalues -- 19.53866 Beta occ. eigenvalues -- -19.35203 -19.29929 -19.25991 -10.36505 -10.34963 Beta occ. eigenvalues -- -10.29776 -10.28650 -10.28590 -10.27816 -1.25303 Beta occ. eigenvalues -- -1.12799 -0.96458 -0.87715 -0.85544 -0.79712 Beta occ. eigenvalues -- -0.79543 -0.70260 -0.65516 -0.61461 -0.58701 Beta occ. eigenvalues -- -0.57129 -0.54874 -0.52902 -0.52367 -0.50169 Beta occ. eigenvalues -- -0.49204 -0.48169 -0.47290 -0.46449 -0.45795 Beta occ. eigenvalues -- -0.45458 -0.43722 -0.42198 -0.40395 -0.36762 Beta occ. eigenvalues -- -0.33984 Beta virt. eigenvalues -- -0.02611 0.02705 0.03371 0.03758 0.04355 Beta virt. eigenvalues -- 0.05173 0.05250 0.05571 0.06099 0.07108 Beta virt. eigenvalues -- 0.07394 0.07659 0.08159 0.09136 0.09781 Beta virt. eigenvalues -- 0.10331 0.11240 0.11577 0.11865 0.12610 Beta virt. eigenvalues -- 0.12704 0.13318 0.13445 0.13779 0.14192 Beta virt. eigenvalues -- 0.14639 0.14694 0.15164 0.15406 0.15989 Beta virt. eigenvalues -- 0.17030 0.17560 0.17720 0.18509 0.18972 Beta virt. eigenvalues -- 0.19382 0.19839 0.20306 0.20497 0.21040 Beta virt. eigenvalues -- 0.21266 0.21910 0.22329 0.22828 0.23554 Beta virt. eigenvalues -- 0.23961 0.24216 0.24424 0.25682 0.26081 Beta virt. eigenvalues -- 0.26280 0.26804 0.27336 0.27915 0.28252 Beta virt. eigenvalues -- 0.28958 0.29088 0.29942 0.30542 0.30745 Beta virt. eigenvalues -- 0.31715 0.31906 0.32267 0.32736 0.33465 Beta virt. eigenvalues -- 0.33772 0.34166 0.34763 0.35090 0.35250 Beta virt. eigenvalues -- 0.35931 0.36400 0.36762 0.37229 0.37654 Beta virt. eigenvalues -- 0.38128 0.38552 0.38729 0.39335 0.39451 Beta virt. eigenvalues -- 0.39902 0.40100 0.40664 0.41123 0.41268 Beta virt. eigenvalues -- 0.41518 0.41963 0.42887 0.43089 0.43632 Beta virt. eigenvalues -- 0.43742 0.44343 0.45064 0.45152 0.45798 Beta virt. eigenvalues -- 0.45969 0.46607 0.47450 0.47720 0.47821 Beta virt. eigenvalues -- 0.48470 0.49130 0.49426 0.49842 0.50068 Beta virt. eigenvalues -- 0.50272 0.50919 0.51808 0.52212 0.52786 Beta virt. eigenvalues -- 0.53644 0.54059 0.54627 0.54640 0.55385 Beta virt. eigenvalues -- 0.55608 0.55969 0.56657 0.57258 0.57515 Beta virt. eigenvalues -- 0.58904 0.59699 0.60069 0.60582 0.61178 Beta virt. eigenvalues -- 0.61553 0.62690 0.62811 0.63859 0.64157 Beta virt. eigenvalues -- 0.64719 0.65033 0.65905 0.66664 0.66978 Beta virt. eigenvalues -- 0.67834 0.69297 0.69952 0.70678 0.70740 Beta virt. eigenvalues -- 0.71639 0.72299 0.73114 0.73283 0.74282 Beta virt. eigenvalues -- 0.74472 0.75049 0.75805 0.76095 0.76814 Beta virt. eigenvalues -- 0.77811 0.78245 0.78822 0.79544 0.80624 Beta virt. eigenvalues -- 0.81098 0.81612 0.82684 0.83037 0.83089 Beta virt. eigenvalues -- 0.83909 0.84583 0.85089 0.85597 0.85961 Beta virt. eigenvalues -- 0.86484 0.87250 0.87688 0.88230 0.88577 Beta virt. eigenvalues -- 0.89555 0.90016 0.90355 0.91594 0.91639 Beta virt. eigenvalues -- 0.92148 0.92174 0.92916 0.93590 0.93928 Beta virt. eigenvalues -- 0.94118 0.95468 0.96056 0.96730 0.97127 Beta virt. eigenvalues -- 0.97539 0.98492 0.99092 0.99592 1.00536 Beta virt. eigenvalues -- 1.00808 1.01650 1.01739 1.02838 1.03164 Beta virt. eigenvalues -- 1.04621 1.04823 1.05219 1.05623 1.05830 Beta virt. eigenvalues -- 1.06385 1.07501 1.07814 1.09097 1.09600 Beta virt. eigenvalues -- 1.10323 1.10920 1.11375 1.12067 1.12561 Beta virt. eigenvalues -- 1.13037 1.13675 1.14597 1.14678 1.15552 Beta virt. eigenvalues -- 1.16395 1.17054 1.17423 1.17928 1.18725 Beta virt. eigenvalues -- 1.19742 1.20769 1.20973 1.21724 1.22538 Beta virt. eigenvalues -- 1.24302 1.24573 1.24712 1.25243 1.26526 Beta virt. eigenvalues -- 1.27593 1.27826 1.28921 1.30100 1.30995 Beta virt. eigenvalues -- 1.31355 1.32035 1.33124 1.33749 1.34030 Beta virt. eigenvalues -- 1.34514 1.35410 1.36060 1.36671 1.38132 Beta virt. eigenvalues -- 1.38433 1.39230 1.40513 1.41079 1.41166 Beta virt. eigenvalues -- 1.42364 1.43275 1.43659 1.44146 1.45127 Beta virt. eigenvalues -- 1.45965 1.46635 1.47130 1.48078 1.48294 Beta virt. eigenvalues -- 1.48634 1.50138 1.50660 1.51587 1.52209 Beta virt. eigenvalues -- 1.53341 1.53544 1.54067 1.54081 1.55864 Beta virt. eigenvalues -- 1.56191 1.56783 1.57351 1.58633 1.59204 Beta virt. eigenvalues -- 1.59511 1.60240 1.60736 1.61256 1.61372 Beta virt. eigenvalues -- 1.61870 1.62756 1.63614 1.64556 1.65801 Beta virt. eigenvalues -- 1.66283 1.66441 1.67089 1.67553 1.68120 Beta virt. eigenvalues -- 1.69407 1.70070 1.71062 1.71415 1.72074 Beta virt. eigenvalues -- 1.72969 1.73690 1.73836 1.74437 1.76136 Beta virt. eigenvalues -- 1.76265 1.77042 1.78537 1.79257 1.79694 Beta virt. eigenvalues -- 1.80234 1.80391 1.80715 1.82434 1.82814 Beta virt. eigenvalues -- 1.83623 1.84673 1.86207 1.86859 1.87123 Beta virt. eigenvalues -- 1.88132 1.88580 1.89500 1.90424 1.90620 Beta virt. eigenvalues -- 1.92424 1.92791 1.93651 1.95058 1.95420 Beta virt. eigenvalues -- 1.96215 1.97364 1.98437 1.99856 2.00428 Beta virt. eigenvalues -- 2.01097 2.01515 2.02200 2.03133 2.04383 Beta virt. eigenvalues -- 2.05855 2.06607 2.07582 2.07638 2.09363 Beta virt. eigenvalues -- 2.09995 2.11214 2.11673 2.13209 2.13339 Beta virt. eigenvalues -- 2.14783 2.15537 2.15790 2.17718 2.19214 Beta virt. eigenvalues -- 2.19576 2.20283 2.21318 2.22663 2.23665 Beta virt. eigenvalues -- 2.23974 2.25087 2.26113 2.26278 2.27305 Beta virt. eigenvalues -- 2.28550 2.29809 2.31117 2.32101 2.32852 Beta virt. eigenvalues -- 2.34321 2.35507 2.36739 2.37114 2.39303 Beta virt. eigenvalues -- 2.40352 2.41885 2.43501 2.44764 2.46699 Beta virt. eigenvalues -- 2.48245 2.48777 2.50376 2.51789 2.52099 Beta virt. eigenvalues -- 2.54399 2.55496 2.57677 2.59628 2.60012 Beta virt. eigenvalues -- 2.61816 2.62454 2.64587 2.66710 2.68505 Beta virt. eigenvalues -- 2.69188 2.70973 2.74157 2.76674 2.77746 Beta virt. eigenvalues -- 2.79069 2.80961 2.82820 2.85989 2.86402 Beta virt. eigenvalues -- 2.88991 2.91705 2.93239 2.95178 2.96150 Beta virt. eigenvalues -- 2.98299 3.00701 3.01318 3.03867 3.05818 Beta virt. eigenvalues -- 3.08439 3.09782 3.12137 3.14247 3.19852 Beta virt. eigenvalues -- 3.20705 3.22660 3.24962 3.26758 3.27121 Beta virt. eigenvalues -- 3.28675 3.30088 3.31558 3.34195 3.35220 Beta virt. eigenvalues -- 3.36955 3.37675 3.38836 3.40455 3.41808 Beta virt. eigenvalues -- 3.43166 3.43527 3.45559 3.45849 3.46483 Beta virt. eigenvalues -- 3.47092 3.49716 3.50293 3.50901 3.52517 Beta virt. eigenvalues -- 3.54026 3.54705 3.56173 3.57044 3.57646 Beta virt. eigenvalues -- 3.58176 3.58881 3.59151 3.60332 3.61046 Beta virt. eigenvalues -- 3.61883 3.63863 3.64619 3.66453 3.67937 Beta virt. eigenvalues -- 3.69225 3.70580 3.71382 3.72137 3.73761 Beta virt. eigenvalues -- 3.74363 3.74816 3.75486 3.76133 3.77741 Beta virt. eigenvalues -- 3.79416 3.82057 3.82457 3.82934 3.83178 Beta virt. eigenvalues -- 3.85636 3.86308 3.87808 3.88669 3.90235 Beta virt. eigenvalues -- 3.90911 3.91637 3.93165 3.94569 3.95582 Beta virt. eigenvalues -- 3.96243 3.97589 3.98590 3.99386 4.01077 Beta virt. eigenvalues -- 4.02064 4.03260 4.03691 4.04235 4.05804 Beta virt. eigenvalues -- 4.06721 4.07582 4.09393 4.09982 4.12153 Beta virt. eigenvalues -- 4.12701 4.12978 4.14986 4.16297 4.17283 Beta virt. eigenvalues -- 4.18036 4.18453 4.21021 4.21840 4.22872 Beta virt. eigenvalues -- 4.24939 4.26489 4.28876 4.29847 4.30808 Beta virt. eigenvalues -- 4.33079 4.33765 4.36024 4.37407 4.39055 Beta virt. eigenvalues -- 4.39783 4.43080 4.43539 4.43717 4.45584 Beta virt. eigenvalues -- 4.46508 4.48797 4.49628 4.52007 4.52513 Beta virt. eigenvalues -- 4.53012 4.55108 4.57037 4.57991 4.58470 Beta virt. eigenvalues -- 4.59757 4.61217 4.62863 4.62965 4.65344 Beta virt. eigenvalues -- 4.65470 4.67321 4.68766 4.69389 4.71657 Beta virt. eigenvalues -- 4.72462 4.73644 4.75931 4.76688 4.78412 Beta virt. eigenvalues -- 4.79282 4.80371 4.82461 4.84285 4.85569 Beta virt. eigenvalues -- 4.86775 4.88236 4.89047 4.91357 4.92377 Beta virt. eigenvalues -- 4.94733 4.95503 4.96548 4.97519 4.99843 Beta virt. eigenvalues -- 5.01326 5.03573 5.04766 5.05809 5.06896 Beta virt. eigenvalues -- 5.08426 5.09024 5.10616 5.11285 5.12323 Beta virt. eigenvalues -- 5.14494 5.15601 5.16549 5.17675 5.19573 Beta virt. eigenvalues -- 5.20237 5.23247 5.24269 5.25138 5.25734 Beta virt. eigenvalues -- 5.26078 5.28658 5.29687 5.31153 5.33283 Beta virt. eigenvalues -- 5.35615 5.37855 5.39259 5.41597 5.42472 Beta virt. eigenvalues -- 5.44469 5.46016 5.48404 5.50829 5.51988 Beta virt. eigenvalues -- 5.54297 5.55903 5.57588 5.57914 5.58778 Beta virt. eigenvalues -- 5.63547 5.65618 5.66876 5.73888 5.76594 Beta virt. eigenvalues -- 5.77523 5.81439 5.82919 5.86506 5.87445 Beta virt. eigenvalues -- 5.89045 5.90561 5.92217 5.92605 5.97369 Beta virt. eigenvalues -- 5.97992 5.98865 6.02987 6.03779 6.05049 Beta virt. eigenvalues -- 6.09183 6.12823 6.13831 6.28663 6.29531 Beta virt. eigenvalues -- 6.31984 6.34183 6.41247 6.43219 6.44816 Beta virt. eigenvalues -- 6.49322 6.52501 6.54825 6.57951 6.60516 Beta virt. eigenvalues -- 6.62857 6.64881 6.65981 6.66999 6.67783 Beta virt. eigenvalues -- 6.69198 6.72272 6.75058 6.78758 6.81140 Beta virt. eigenvalues -- 6.87651 6.88538 6.93577 6.96995 7.03221 Beta virt. eigenvalues -- 7.05935 7.08511 7.15043 7.18502 7.20440 Beta virt. eigenvalues -- 7.22136 7.25750 7.29345 7.37275 7.41911 Beta virt. eigenvalues -- 7.46960 7.52394 7.65892 7.82286 7.90338 Beta virt. eigenvalues -- 7.99473 8.29112 8.38876 13.50701 15.54289 Beta virt. eigenvalues -- 16.00483 17.33014 17.53233 17.71240 18.15486 Beta virt. eigenvalues -- 18.34550 19.53895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.400330 0.453126 -0.012054 -0.005556 -0.064793 0.007205 2 C 0.453126 7.307469 0.546291 0.429801 -0.684585 -0.156844 3 H -0.012054 0.546291 0.406719 0.007087 -0.105840 -0.046133 4 H -0.005556 0.429801 0.007087 0.378949 0.012459 -0.019746 5 C -0.064793 -0.684585 -0.105840 0.012459 7.503888 -0.814017 6 C 0.007205 -0.156844 -0.046133 -0.019746 -0.814017 6.903810 7 H -0.011814 -0.183285 -0.039309 -0.006324 -0.277851 0.494036 8 H -0.002738 -0.038225 -0.002794 -0.015202 -0.033045 0.255451 9 C 0.001470 -0.030323 0.000393 0.003918 0.186635 -0.150165 10 H -0.000237 0.006508 0.001300 0.000682 0.094894 -0.102977 11 C 0.000126 -0.007823 -0.000987 0.000942 -0.043218 0.081925 12 H 0.000063 0.000543 -0.000047 0.000068 -0.002530 0.004157 13 H -0.000025 -0.000339 -0.000074 0.000051 -0.000591 -0.004411 14 H 0.000149 0.000875 0.000059 0.000183 -0.002788 -0.007282 15 C -0.058490 -0.166648 -0.000243 -0.024291 -0.832845 0.053572 16 H -0.008423 -0.081986 -0.005427 -0.006443 -0.147168 0.033867 17 H 0.000928 -0.025938 -0.002351 -0.004186 0.037843 0.006728 18 H -0.004213 0.022721 0.002308 0.001471 -0.131796 -0.036019 19 O -0.006249 0.104260 0.031220 -0.002688 -0.429912 0.067123 20 O 0.011453 0.066866 0.008543 0.000507 -0.269692 0.008487 21 O -0.000513 0.002056 0.000192 -0.001150 -0.057516 0.030349 22 H 0.000075 -0.000376 -0.000091 0.000213 0.023020 -0.029227 7 8 9 10 11 12 1 H -0.011814 -0.002738 0.001470 -0.000237 0.000126 0.000063 2 C -0.183285 -0.038225 -0.030323 0.006508 -0.007823 0.000543 3 H -0.039309 -0.002794 0.000393 0.001300 -0.000987 -0.000047 4 H -0.006324 -0.015202 0.003918 0.000682 0.000942 0.000068 5 C -0.277851 -0.033045 0.186635 0.094894 -0.043218 -0.002530 6 C 0.494036 0.255451 -0.150165 -0.102977 0.081925 0.004157 7 H 0.694950 -0.008705 -0.033146 -0.027631 -0.027159 -0.004866 8 H -0.008705 0.444646 -0.005510 0.018073 -0.045407 -0.002009 9 C -0.033146 -0.005510 5.480585 0.449137 -0.283644 -0.018587 10 H -0.027631 0.018073 0.449137 0.515398 -0.120605 -0.004858 11 C -0.027159 -0.045407 -0.283644 -0.120605 6.395646 0.422910 12 H -0.004866 -0.002009 -0.018587 -0.004858 0.422910 0.336179 13 H 0.003889 -0.003868 -0.030216 -0.013595 0.420394 0.005361 14 H -0.013024 -0.008532 -0.028488 -0.009878 0.421020 0.006666 15 C 0.080813 0.026426 -0.047947 -0.028729 -0.010668 0.000122 16 H 0.008547 0.003937 -0.003698 -0.002699 0.000498 -0.000026 17 H 0.006639 -0.001565 -0.000012 -0.001837 0.000981 0.000009 18 H 0.002796 0.000525 -0.000976 -0.004932 -0.004584 -0.000085 19 O 0.013553 -0.001641 -0.008181 -0.033533 0.008661 -0.000242 20 O -0.007217 -0.003714 -0.004255 0.004812 -0.000939 0.000331 21 O 0.017254 -0.013079 -0.100165 -0.044948 0.015915 0.004109 22 H -0.004364 -0.005027 0.015602 0.023034 0.019505 -0.003272 13 14 15 16 17 18 1 H -0.000025 0.000149 -0.058490 -0.008423 0.000928 -0.004213 2 C -0.000339 0.000875 -0.166648 -0.081986 -0.025938 0.022721 3 H -0.000074 0.000059 -0.000243 -0.005427 -0.002351 0.002308 4 H 0.000051 0.000183 -0.024291 -0.006443 -0.004186 0.001471 5 C -0.000591 -0.002788 -0.832845 -0.147168 0.037843 -0.131796 6 C -0.004411 -0.007282 0.053572 0.033867 0.006728 -0.036019 7 H 0.003889 -0.013024 0.080813 0.008547 0.006639 0.002796 8 H -0.003868 -0.008532 0.026426 0.003937 -0.001565 0.000525 9 C -0.030216 -0.028488 -0.047947 -0.003698 -0.000012 -0.000976 10 H -0.013595 -0.009878 -0.028729 -0.002699 -0.001837 -0.004932 11 C 0.420394 0.421020 -0.010668 0.000498 0.000981 -0.004584 12 H 0.005361 0.006666 0.000122 -0.000026 0.000009 -0.000085 13 H 0.341311 -0.005515 0.000586 0.000051 0.000099 0.000249 14 H -0.005515 0.388756 -0.000406 -0.000054 -0.000210 -0.000359 15 C 0.000586 -0.000406 6.931045 0.535239 0.327364 0.447910 16 H 0.000051 -0.000054 0.535239 0.387394 0.005790 0.003565 17 H 0.000099 -0.000210 0.327364 0.005790 0.360361 -0.021619 18 H 0.000249 -0.000359 0.447910 0.003565 -0.021619 0.405770 19 O 0.000916 0.000069 0.117270 0.007268 -0.004632 0.033897 20 O -0.000174 -0.000058 0.043023 0.022069 0.000792 0.001701 21 O -0.000081 0.000315 0.013377 0.001746 0.004696 0.009121 22 H 0.000691 0.009736 -0.009979 -0.000496 -0.000417 -0.002420 19 20 21 22 1 H -0.006249 0.011453 -0.000513 0.000075 2 C 0.104260 0.066866 0.002056 -0.000376 3 H 0.031220 0.008543 0.000192 -0.000091 4 H -0.002688 0.000507 -0.001150 0.000213 5 C -0.429912 -0.269692 -0.057516 0.023020 6 C 0.067123 0.008487 0.030349 -0.029227 7 H 0.013553 -0.007217 0.017254 -0.004364 8 H -0.001641 -0.003714 -0.013079 -0.005027 9 C -0.008181 -0.004255 -0.100165 0.015602 10 H -0.033533 0.004812 -0.044948 0.023034 11 C 0.008661 -0.000939 0.015915 0.019505 12 H -0.000242 0.000331 0.004109 -0.003272 13 H 0.000916 -0.000174 -0.000081 0.000691 14 H 0.000069 -0.000058 0.000315 0.009736 15 C 0.117270 0.043023 0.013377 -0.009979 16 H 0.007268 0.022069 0.001746 -0.000496 17 H -0.004632 0.000792 0.004696 -0.000417 18 H 0.033897 0.001701 0.009121 -0.002420 19 O 8.638452 -0.241326 0.002996 -0.001684 20 O -0.241326 8.806425 0.001287 -0.000115 21 O 0.002996 0.001287 8.566890 0.154327 22 H -0.001684 -0.000115 0.154327 0.752211 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003193 -0.001811 -0.001811 0.003301 0.004207 -0.006677 2 C -0.001811 0.004225 -0.018042 0.020122 0.089521 -0.080195 3 H -0.001811 -0.018042 0.000094 0.000329 0.013219 0.002612 4 H 0.003301 0.020122 0.000329 -0.001072 -0.006215 -0.006749 5 C 0.004207 0.089521 0.013219 -0.006215 0.000243 -0.096991 6 C -0.006677 -0.080195 0.002612 -0.006749 -0.096991 0.149399 7 H 0.000293 0.000871 0.002262 -0.003536 -0.081887 0.043379 8 H -0.000762 -0.008275 0.000785 -0.001780 -0.012037 0.002914 9 C 0.000351 0.003843 -0.000705 0.000819 -0.010829 -0.019818 10 H -0.000078 -0.002045 -0.000206 0.000032 -0.005261 -0.000417 11 C 0.000018 0.001328 0.000228 0.000123 0.008106 0.002417 12 H 0.000006 0.000414 0.000075 0.000043 0.002160 -0.000590 13 H 0.000020 0.000013 -0.000016 -0.000028 -0.000673 0.001127 14 H -0.000039 -0.000341 -0.000015 0.000057 0.002323 -0.000650 15 C 0.005780 0.032528 0.003245 -0.004129 0.048727 0.000300 16 H 0.000561 0.000614 0.000522 -0.001313 0.003209 0.004915 17 H -0.001439 -0.013777 -0.000295 -0.000511 -0.009381 0.008310 18 H 0.000907 0.011538 0.000147 0.000647 0.004062 -0.011410 19 O -0.006281 -0.056793 -0.000799 -0.000538 0.050790 0.023287 20 O 0.003395 0.012637 -0.002428 0.001597 -0.015891 -0.000798 21 O 0.000069 0.000873 0.000081 -0.000050 0.001328 0.001239 22 H -0.000033 0.000069 0.000011 0.000054 -0.000952 -0.001473 7 8 9 10 11 12 1 H 0.000293 -0.000762 0.000351 -0.000078 0.000018 0.000006 2 C 0.000871 -0.008275 0.003843 -0.002045 0.001328 0.000414 3 H 0.002262 0.000785 -0.000705 -0.000206 0.000228 0.000075 4 H -0.003536 -0.001780 0.000819 0.000032 0.000123 0.000043 5 C -0.081887 -0.012037 -0.010829 -0.005261 0.008106 0.002160 6 C 0.043379 0.002914 -0.019818 -0.000417 0.002417 -0.000590 7 H 0.040038 0.005596 0.014819 0.005652 -0.016339 -0.003528 8 H 0.005596 0.010670 -0.003535 -0.001916 0.003715 0.000001 9 C 0.014819 -0.003535 0.032083 -0.000612 -0.018693 -0.003100 10 H 0.005652 -0.001916 -0.000612 0.001317 -0.001783 -0.000219 11 C -0.016339 0.003715 -0.018693 -0.001783 0.016530 0.003083 12 H -0.003528 0.000001 -0.003100 -0.000219 0.003083 0.001325 13 H 0.001378 -0.000055 0.003277 0.000750 -0.004556 -0.001025 14 H -0.003403 0.000720 -0.004623 -0.000763 0.004492 0.001131 15 C -0.009240 0.001871 0.002179 0.003112 0.000089 -0.000126 16 H 0.000191 0.000484 -0.000856 0.000168 -0.000043 -0.000005 17 H 0.002444 0.001076 -0.002377 0.000011 -0.000352 -0.000052 18 H -0.004300 0.000074 0.004903 0.000039 0.000648 0.000092 19 O 0.008665 0.003119 0.004652 0.001768 0.000264 0.000174 20 O -0.000668 -0.001115 -0.002078 0.000578 -0.000268 -0.000088 21 O 0.001110 -0.001181 0.000902 0.001449 -0.001614 -0.000274 22 H -0.000863 0.000139 -0.000805 -0.001121 0.002315 0.000265 13 14 15 16 17 18 1 H 0.000020 -0.000039 0.005780 0.000561 -0.001439 0.000907 2 C 0.000013 -0.000341 0.032528 0.000614 -0.013777 0.011538 3 H -0.000016 -0.000015 0.003245 0.000522 -0.000295 0.000147 4 H -0.000028 0.000057 -0.004129 -0.001313 -0.000511 0.000647 5 C -0.000673 0.002323 0.048727 0.003209 -0.009381 0.004062 6 C 0.001127 -0.000650 0.000300 0.004915 0.008310 -0.011410 7 H 0.001378 -0.003403 -0.009240 0.000191 0.002444 -0.004300 8 H -0.000055 0.000720 0.001871 0.000484 0.001076 0.000074 9 C 0.003277 -0.004623 0.002179 -0.000856 -0.002377 0.004903 10 H 0.000750 -0.000763 0.003112 0.000168 0.000011 0.000039 11 C -0.004556 0.004492 0.000089 -0.000043 -0.000352 0.000648 12 H -0.001025 0.001131 -0.000126 -0.000005 -0.000052 0.000092 13 H 0.001475 -0.001267 -0.000101 -0.000016 0.000027 -0.000136 14 H -0.001267 0.001587 0.000396 0.000030 -0.000068 0.000176 15 C -0.000101 0.000396 -0.051335 -0.008705 0.014817 -0.012093 16 H -0.000016 0.000030 -0.008705 -0.000885 0.007309 -0.007108 17 H 0.000027 -0.000068 0.014817 0.007309 -0.002075 -0.004782 18 H -0.000136 0.000176 -0.012093 -0.007108 -0.004782 0.016093 19 O -0.000174 0.000050 -0.028718 -0.006514 -0.001301 0.010430 20 O 0.000041 -0.000015 0.003001 0.005023 0.002439 -0.008906 21 O 0.000520 -0.000275 -0.001968 -0.000193 0.000807 -0.001265 22 H -0.000510 0.000445 0.000355 -0.000023 -0.000223 0.001060 19 20 21 22 1 H -0.006281 0.003395 0.000069 -0.000033 2 C -0.056793 0.012637 0.000873 0.000069 3 H -0.000799 -0.002428 0.000081 0.000011 4 H -0.000538 0.001597 -0.000050 0.000054 5 C 0.050790 -0.015891 0.001328 -0.000952 6 C 0.023287 -0.000798 0.001239 -0.001473 7 H 0.008665 -0.000668 0.001110 -0.000863 8 H 0.003119 -0.001115 -0.001181 0.000139 9 C 0.004652 -0.002078 0.000902 -0.000805 10 H 0.001768 0.000578 0.001449 -0.001121 11 C 0.000264 -0.000268 -0.001614 0.002315 12 H 0.000174 -0.000088 -0.000274 0.000265 13 H -0.000174 0.000041 0.000520 -0.000510 14 H 0.000050 -0.000015 -0.000275 0.000445 15 C -0.028718 0.003001 -0.001968 0.000355 16 H -0.006514 0.005023 -0.000193 -0.000023 17 H -0.001301 0.002439 0.000807 -0.000223 18 H 0.010430 -0.008906 -0.001265 0.001060 19 O 0.450168 -0.164288 -0.001297 0.000618 20 O -0.164288 0.882045 0.000190 -0.000137 21 O -0.001297 0.000190 0.000209 -0.000556 22 H 0.000618 -0.000137 -0.000556 0.001263 Mulliken charges and spin densities: 1 2 1 H 0.300180 -0.003218 2 C -1.564145 -0.002683 3 H 0.211239 -0.000709 4 H 0.249253 0.001201 5 C 2.039445 -0.012221 6 C -0.579889 0.014134 7 H 0.322220 0.002935 8 H 0.442003 0.000509 9 C 0.607572 -0.000204 10 H 0.282621 0.000452 11 C -1.243490 -0.000293 12 H 0.256005 -0.000240 13 H 0.285293 0.000071 14 H 0.248766 -0.000052 15 C -1.396502 -0.000016 16 H 0.246448 -0.002634 17 H 0.310538 0.000606 18 H 0.274970 0.000818 19 O -0.295597 0.287280 20 O -0.448807 0.714264 21 O -0.607175 0.000104 22 H 0.059052 -0.000104 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.803472 -0.005409 5 C 2.039445 -0.012221 6 C 0.184333 0.017578 9 C 0.890193 0.000248 11 C -0.453426 -0.000514 15 C -0.564546 -0.001227 19 O -0.295597 0.287280 20 O -0.448807 0.714264 21 O -0.548123 0.000000 Electronic spatial extent (au): = 1451.6457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3342 Y= 0.4290 Z= 1.1959 Tot= 2.6576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8348 YY= -58.1415 ZZ= -54.9621 XY= 4.1596 XZ= 7.1082 YZ= -2.7633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4780 YY= -1.8287 ZZ= 1.3507 XY= 4.1596 XZ= 7.1082 YZ= -2.7633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8929 YYY= -2.8745 ZZZ= -7.6798 XYY= 0.9225 XXY= 6.5128 XXZ= -5.5036 XZZ= -7.2788 YZZ= 4.5050 YYZ= -0.7362 XYZ= 0.1451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6831 YYYY= -357.6860 ZZZZ= -310.3739 XXXY= -22.9476 XXXZ= 45.4035 YYYX= -15.1998 YYYZ= -1.4005 ZZZX= 2.2409 ZZZY= 0.3558 XXYY= -263.8729 XXZZ= -244.5216 YYZZ= -109.0464 XXYZ= -21.1647 YYXZ= 8.1735 ZZXY= -9.0660 N-N= 5.013877364233D+02 E-N=-2.082897714950D+03 KE= 4.590032318213D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00016 -0.72280 -0.25791 -0.24110 2 C(13) 0.00293 3.29491 1.17571 1.09906 3 H(1) -0.00021 -0.95662 -0.34135 -0.31909 4 H(1) -0.00035 -1.56548 -0.55860 -0.52219 5 C(13) -0.00873 -9.81443 -3.50203 -3.27374 6 C(13) -0.00096 -1.07530 -0.38369 -0.35868 7 H(1) -0.00011 -0.47145 -0.16823 -0.15726 8 H(1) -0.00040 -1.80887 -0.64545 -0.60337 9 C(13) 0.00023 0.26101 0.09313 0.08706 10 H(1) 0.00013 0.59899 0.21373 0.19980 11 C(13) 0.00011 0.12353 0.04408 0.04121 12 H(1) 0.00000 -0.01020 -0.00364 -0.00340 13 H(1) 0.00001 0.02746 0.00980 0.00916 14 H(1) 0.00003 0.13395 0.04780 0.04468 15 C(13) 0.00222 2.49395 0.88990 0.83189 16 H(1) -0.00007 -0.32538 -0.11610 -0.10853 17 H(1) -0.00044 -1.94648 -0.69455 -0.64928 18 H(1) -0.00024 -1.06385 -0.37961 -0.35486 19 O(17) 0.03969 -24.05843 -8.58465 -8.02503 20 O(17) 0.03889 -23.57572 -8.41240 -7.86402 21 O(17) 0.00021 -0.12455 -0.04444 -0.04155 22 H(1) 0.00000 -0.00185 -0.00066 -0.00062 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004517 -0.004190 0.008707 2 Atom 0.002626 -0.011408 0.008782 3 Atom -0.005111 -0.004797 0.009908 4 Atom -0.002649 -0.000885 0.003534 5 Atom -0.003396 0.000866 0.002530 6 Atom 0.002663 -0.003152 0.000489 7 Atom 0.002896 -0.004765 0.001869 8 Atom 0.000779 -0.001545 0.000766 9 Atom 0.005064 -0.003244 -0.001820 10 Atom 0.009450 -0.004974 -0.004476 11 Atom 0.002437 -0.001320 -0.001117 12 Atom 0.002185 -0.001044 -0.001141 13 Atom 0.001709 -0.000863 -0.000846 14 Atom 0.001346 -0.000868 -0.000478 15 Atom -0.008614 0.018058 -0.009444 16 Atom -0.006050 0.013151 -0.007102 17 Atom -0.002233 0.003765 -0.001532 18 Atom -0.001149 0.006044 -0.004895 19 Atom -0.500738 -0.037256 0.537994 20 Atom -0.867574 -0.098749 0.966322 21 Atom 0.002374 -0.000656 -0.001718 22 Atom 0.001614 -0.000508 -0.001106 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003066 0.004446 0.008447 2 Atom 0.002461 0.011120 0.008202 3 Atom -0.000080 0.000272 -0.000647 4 Atom -0.000580 -0.000545 0.004246 5 Atom -0.004663 -0.005421 0.007647 6 Atom -0.003124 -0.006356 0.001906 7 Atom 0.000872 -0.006964 -0.001009 8 Atom -0.001696 -0.003065 0.001461 9 Atom -0.001967 -0.002543 0.000713 10 Atom -0.001536 0.001372 -0.000132 11 Atom 0.000243 -0.000934 -0.000129 12 Atom 0.001030 -0.000891 -0.000287 13 Atom 0.000058 -0.000153 -0.000010 14 Atom -0.000069 -0.000927 0.000020 15 Atom 0.001338 -0.004670 -0.002272 16 Atom -0.000682 -0.000837 0.004119 17 Atom -0.002329 -0.001515 0.003055 18 Atom -0.006683 0.000891 -0.001475 19 Atom -0.537265 0.694774 -0.970693 20 Atom -0.958014 1.287710 -1.851785 21 Atom -0.002598 -0.000978 0.000671 22 Atom -0.001283 0.000076 -0.000040 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.583 -1.635 -1.529 -0.2719 0.8904 -0.3650 1 H(1) Bbb -0.0058 -3.100 -1.106 -1.034 0.9230 0.1340 -0.3607 Bcc 0.0144 7.682 2.741 2.563 0.2722 0.4350 0.8583 Baa -0.0145 -1.943 -0.693 -0.648 0.1137 0.9187 -0.3783 2 C(13) Bbb -0.0049 -0.654 -0.233 -0.218 0.8200 -0.3018 -0.4864 Bcc 0.0194 2.597 0.927 0.866 0.5610 0.2549 0.7876 Baa -0.0051 -2.738 -0.977 -0.913 0.9759 0.2182 -0.0082 3 H(1) Bbb -0.0048 -2.567 -0.916 -0.856 -0.2176 0.9749 0.0469 Bcc 0.0099 5.304 1.893 1.769 0.0183 -0.0440 0.9989 Baa -0.0035 -1.877 -0.670 -0.626 0.2544 0.8371 -0.4844 4 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.9632 -0.1745 0.2044 Bcc 0.0062 3.296 1.176 1.099 -0.0866 0.5186 0.8507 Baa -0.0066 -0.889 -0.317 -0.296 0.8923 0.1080 0.4383 5 C(13) Bbb -0.0060 -0.800 -0.286 -0.267 0.1925 0.7872 -0.5858 Bcc 0.0126 1.689 0.603 0.563 -0.4083 0.6071 0.6817 Baa -0.0052 -0.694 -0.248 -0.232 0.6612 0.4720 0.5832 6 C(13) Bbb -0.0039 -0.526 -0.188 -0.176 -0.1223 0.8347 -0.5370 Bcc 0.0091 1.220 0.435 0.407 0.7402 -0.2837 -0.6096 Baa -0.0049 -2.640 -0.942 -0.881 0.2001 0.9187 0.3404 7 H(1) Bbb -0.0045 -2.422 -0.864 -0.808 0.6548 -0.3838 0.6511 Bcc 0.0095 5.063 1.806 1.689 0.7288 0.0926 -0.6784 Baa -0.0025 -1.322 -0.472 -0.441 0.6331 0.7249 0.2717 8 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.3852 -0.5994 0.7016 Bcc 0.0046 2.477 0.884 0.826 0.6715 -0.3395 -0.6587 Baa -0.0037 -0.497 -0.177 -0.166 0.1838 0.9755 -0.1211 9 C(13) Bbb -0.0027 -0.356 -0.127 -0.119 0.3253 0.0559 0.9440 Bcc 0.0064 0.853 0.304 0.285 0.9276 -0.2128 -0.3070 Baa -0.0051 -2.741 -0.978 -0.914 0.1070 0.9940 -0.0240 10 H(1) Bbb -0.0046 -2.459 -0.877 -0.820 -0.0934 0.0341 0.9950 Bcc 0.0097 5.200 1.855 1.734 0.9899 -0.1042 0.0965 Baa -0.0014 -0.189 -0.067 -0.063 0.1324 0.6791 0.7220 11 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 -0.2110 0.7310 -0.6489 Bcc 0.0027 0.360 0.129 0.120 0.9685 0.0665 -0.2401 Baa -0.0014 -0.738 -0.264 -0.246 0.0386 0.5738 0.8181 12 H(1) Bbb -0.0013 -0.709 -0.253 -0.236 -0.3592 0.7719 -0.5245 Bcc 0.0027 1.447 0.516 0.483 0.9325 0.2736 -0.2359 Baa -0.0009 -0.463 -0.165 -0.154 0.0083 0.8817 0.4717 13 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 0.0633 -0.4712 0.8798 Bcc 0.0017 0.917 0.327 0.306 0.9980 0.0225 -0.0597 Baa -0.0009 -0.468 -0.167 -0.156 0.2619 0.7787 0.5701 14 H(1) Bbb -0.0009 -0.459 -0.164 -0.153 0.2851 -0.6268 0.7251 Bcc 0.0017 0.926 0.331 0.309 0.9220 -0.0274 -0.3862 Baa -0.0137 -1.843 -0.658 -0.615 0.6699 0.0248 0.7420 15 C(13) Bbb -0.0046 -0.620 -0.221 -0.207 0.7396 -0.1102 -0.6640 Bcc 0.0184 2.463 0.879 0.822 0.0653 0.9936 -0.0922 Baa -0.0081 -4.343 -1.550 -1.449 0.3180 -0.1703 0.9327 16 H(1) Bbb -0.0059 -3.123 -1.114 -1.042 0.9472 0.1001 -0.3047 Bcc 0.0140 7.465 2.664 2.490 -0.0414 0.9803 0.1931 Baa -0.0034 -1.836 -0.655 -0.612 0.7575 -0.0317 0.6521 17 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 -0.5720 -0.5137 0.6394 Bcc 0.0061 3.239 1.156 1.080 -0.3148 0.8574 0.4073 Baa -0.0051 -2.744 -0.979 -0.915 0.8566 0.4908 -0.1592 18 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 0.0803 0.1781 0.9807 Bcc 0.0102 5.460 1.948 1.821 -0.5097 0.8529 -0.1132 Baa -0.8652 62.608 22.340 20.884 0.9163 0.3317 -0.2242 19 O(17) Bbb -0.7602 55.010 19.629 18.349 -0.1208 0.7629 0.6351 Bcc 1.6255 -117.618 -41.969 -39.233 0.3817 -0.5549 0.7392 Baa -1.5316 110.825 39.545 36.967 0.9026 0.0510 -0.4275 20 O(17) Bbb -1.4912 107.899 38.501 35.991 0.1997 0.8300 0.5208 Bcc 3.0228 -218.725 -78.046 -72.959 0.3814 -0.5554 0.7390 Baa -0.0022 0.158 0.056 0.053 0.3988 0.8392 -0.3698 21 O(17) Bbb -0.0019 0.139 0.050 0.046 0.3485 0.2344 0.9075 Bcc 0.0041 -0.297 -0.106 -0.099 0.8483 -0.4908 -0.1990 Baa -0.0011 -0.595 -0.212 -0.198 0.3592 0.7927 0.4926 22 H(1) Bbb -0.0011 -0.590 -0.211 -0.197 -0.2300 -0.4364 0.8699 Bcc 0.0022 1.185 0.423 0.395 0.9045 -0.4257 0.0256 --------------------------------------------------------------------------------- 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 0.003616142 -0.000287498 -0.000593100 2 6 0.001096563 0.000272499 0.000495061 3 1 0.000221415 0.003296303 0.002097625 4 1 -0.000224837 -0.002450387 0.003036216 5 6 -0.001917461 -0.003854128 0.003764155 6 6 -0.000213748 0.000031447 0.000553314 7 1 0.000046065 0.003226099 0.001493599 8 1 -0.001057712 -0.001866787 0.002851615 9 6 0.001122047 0.004864619 -0.000272537 10 1 0.000852159 0.001024966 -0.003128328 11 6 -0.000550137 0.000209460 0.000137188 12 1 0.000418463 0.004102656 0.000181107 13 1 -0.003419594 0.000142763 -0.002409268 14 1 -0.001870268 -0.000726695 0.003319411 15 6 0.000373676 -0.000886995 -0.000886835 16 1 0.003295508 -0.001098087 -0.001328835 17 1 -0.000832283 -0.003175446 0.001845206 18 1 -0.001854686 -0.000950815 -0.002807005 19 8 -0.015851207 0.007217647 0.002731676 20 8 0.019233840 -0.000441185 -0.009558386 21 8 0.006674434 -0.006883888 0.006927249 22 1 -0.009158379 -0.001766549 -0.008449128 ------------------------------------------------------------------- Cartesian Forces: Max 0.019233840 RMS 0.004443501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021420482 RMS 0.003371105 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00293 0.00320 0.00363 0.00379 Eigenvalues --- 0.00421 0.01173 0.03075 0.03703 0.04384 Eigenvalues --- 0.04707 0.04904 0.05537 0.05566 0.05567 Eigenvalues --- 0.05581 0.05715 0.05790 0.06093 0.07030 Eigenvalues --- 0.07224 0.09077 0.12731 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16158 0.16444 Eigenvalues --- 0.16991 0.19647 0.22031 0.25000 0.28752 Eigenvalues --- 0.29086 0.29379 0.29493 0.29787 0.31784 Eigenvalues --- 0.33686 0.33930 0.33962 0.34011 0.34055 Eigenvalues --- 0.34060 0.34157 0.34162 0.34253 0.34382 Eigenvalues --- 0.34387 0.34576 0.39698 0.53354 0.62050 RFO step: Lambda=-3.11937636D-03 EMin= 2.71429419D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03212859 RMS(Int)= 0.00017766 Iteration 2 RMS(Cart)= 0.00028945 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06682 -0.00361 0.00000 -0.01041 -0.01041 2.05641 R2 2.07057 -0.00386 0.00000 -0.01120 -0.01120 2.05937 R3 2.07065 -0.00385 0.00000 -0.01116 -0.01116 2.05949 R4 2.88986 -0.00694 0.00000 -0.02327 -0.02327 2.86659 R5 2.90523 -0.00754 0.00000 -0.02595 -0.02595 2.87929 R6 2.88391 -0.00694 0.00000 -0.02306 -0.02306 2.86085 R7 2.84540 -0.01011 0.00000 -0.03149 -0.03149 2.81391 R8 2.07311 -0.00355 0.00000 -0.01033 -0.01033 2.06277 R9 2.07394 -0.00355 0.00000 -0.01037 -0.01037 2.06357 R10 2.89824 -0.00682 0.00000 -0.02320 -0.02320 2.87504 R11 2.07864 -0.00338 0.00000 -0.00994 -0.00994 2.06869 R12 2.89218 -0.00666 0.00000 -0.02245 -0.02245 2.86974 R13 2.71966 -0.00910 0.00000 -0.02274 -0.02274 2.69691 R14 2.07228 -0.00408 0.00000 -0.01187 -0.01187 2.06042 R15 2.07448 -0.00413 0.00000 -0.01206 -0.01206 2.06242 R16 2.07238 -0.00382 0.00000 -0.01112 -0.01112 2.06126 R17 2.06691 -0.00367 0.00000 -0.01057 -0.01057 2.05634 R18 2.06906 -0.00370 0.00000 -0.01071 -0.01071 2.05835 R19 2.06369 -0.00340 0.00000 -0.00974 -0.00974 2.05395 R20 2.49354 -0.02142 0.00000 -0.03435 -0.03435 2.45919 R21 1.83324 -0.01255 0.00000 -0.02339 -0.02339 1.80985 A1 1.89704 0.00072 0.00000 0.00468 0.00467 1.90172 A2 1.89301 0.00066 0.00000 0.00370 0.00369 1.89670 A3 1.92571 -0.00067 0.00000 -0.00414 -0.00415 1.92155 A4 1.89215 0.00070 0.00000 0.00431 0.00430 1.89645 A5 1.93998 -0.00062 0.00000 -0.00360 -0.00360 1.93637 A6 1.91498 -0.00072 0.00000 -0.00455 -0.00456 1.91043 A7 1.93484 0.00004 0.00000 -0.00049 -0.00050 1.93434 A8 1.95346 0.00030 0.00000 0.00067 0.00066 1.95412 A9 1.87449 0.00000 0.00000 0.00290 0.00290 1.87739 A10 2.01236 -0.00057 0.00000 -0.00563 -0.00563 2.00673 A11 1.78378 0.00032 0.00000 0.00316 0.00316 1.78693 A12 1.89176 -0.00005 0.00000 0.00027 0.00028 1.89204 A13 1.87162 0.00053 0.00000 0.00245 0.00247 1.87409 A14 1.88996 0.00061 0.00000 0.00028 0.00024 1.89021 A15 2.05065 -0.00221 0.00000 -0.01132 -0.01133 2.03932 A16 1.86593 -0.00017 0.00000 0.00446 0.00445 1.87038 A17 1.89521 0.00085 0.00000 0.00547 0.00547 1.90068 A18 1.88269 0.00052 0.00000 0.00002 -0.00001 1.88268 A19 1.90897 0.00000 0.00000 -0.00081 -0.00080 1.90816 A20 1.94702 -0.00085 0.00000 -0.00597 -0.00598 1.94105 A21 1.86501 0.00046 0.00000 0.00107 0.00106 1.86607 A22 1.90295 0.00043 0.00000 0.00315 0.00315 1.90610 A23 1.90647 0.00003 0.00000 0.00411 0.00411 1.91057 A24 1.93281 -0.00006 0.00000 -0.00143 -0.00144 1.93138 A25 1.93580 -0.00058 0.00000 -0.00359 -0.00360 1.93220 A26 1.93395 -0.00067 0.00000 -0.00369 -0.00370 1.93025 A27 1.93136 -0.00066 0.00000 -0.00445 -0.00446 1.92690 A28 1.87708 0.00074 0.00000 0.00529 0.00528 1.88236 A29 1.89769 0.00056 0.00000 0.00261 0.00260 1.90029 A30 1.88623 0.00071 0.00000 0.00441 0.00440 1.89064 A31 1.91889 -0.00055 0.00000 -0.00328 -0.00329 1.91560 A32 1.91067 -0.00069 0.00000 -0.00412 -0.00413 1.90654 A33 1.94773 -0.00088 0.00000 -0.00559 -0.00560 1.94213 A34 1.90130 0.00067 0.00000 0.00445 0.00445 1.90575 A35 1.90727 0.00074 0.00000 0.00430 0.00429 1.91156 A36 1.87703 0.00078 0.00000 0.00465 0.00464 1.88167 A37 1.98343 -0.00407 0.00000 -0.01606 -0.01606 1.96737 A38 1.89799 -0.00162 0.00000 -0.00995 -0.00995 1.88804 D1 3.00460 0.00034 0.00000 0.00650 0.00651 3.01110 D2 -1.00501 -0.00016 0.00000 -0.00104 -0.00105 -1.00606 D3 1.06933 -0.00005 0.00000 0.00151 0.00151 1.07084 D4 0.89876 0.00030 0.00000 0.00577 0.00577 0.90452 D5 -3.11085 -0.00020 0.00000 -0.00178 -0.00179 -3.11263 D6 -1.03651 -0.00009 0.00000 0.00077 0.00077 -1.03574 D7 -1.19387 0.00029 0.00000 0.00565 0.00565 -1.18822 D8 1.07972 -0.00021 0.00000 -0.00190 -0.00191 1.07781 D9 -3.12913 -0.00010 0.00000 0.00065 0.00065 -3.12848 D10 -0.99128 -0.00035 0.00000 -0.03193 -0.03193 -1.02321 D11 1.01656 0.00003 0.00000 -0.02535 -0.02535 0.99121 D12 -3.12976 -0.00036 0.00000 -0.03327 -0.03326 3.12016 D13 3.04971 -0.00032 0.00000 -0.02757 -0.02757 3.02214 D14 -1.22563 0.00006 0.00000 -0.02098 -0.02099 -1.24663 D15 0.91123 -0.00033 0.00000 -0.02890 -0.02890 0.88232 D16 1.00177 -0.00017 0.00000 -0.02719 -0.02718 0.97459 D17 3.00961 0.00020 0.00000 -0.02060 -0.02060 2.98900 D18 -1.13672 -0.00019 0.00000 -0.02852 -0.02851 -1.16523 D19 0.93790 0.00009 0.00000 -0.00310 -0.00311 0.93479 D20 -1.15013 0.00003 0.00000 -0.00401 -0.00401 -1.15414 D21 3.05718 0.00005 0.00000 -0.00364 -0.00364 3.05354 D22 -3.11236 -0.00009 0.00000 -0.00814 -0.00814 -3.12050 D23 1.08280 -0.00014 0.00000 -0.00904 -0.00904 1.07376 D24 -0.99308 -0.00012 0.00000 -0.00868 -0.00868 -1.00175 D25 -1.12619 -0.00006 0.00000 -0.00724 -0.00724 -1.13343 D26 3.06897 -0.00011 0.00000 -0.00815 -0.00815 3.06082 D27 0.99309 -0.00009 0.00000 -0.00778 -0.00778 0.98531 D28 -1.09779 -0.00009 0.00000 -0.00683 -0.00683 -1.10462 D29 -3.13483 -0.00027 0.00000 -0.00889 -0.00889 3.13947 D30 1.01582 0.00024 0.00000 -0.00420 -0.00421 1.01161 D31 0.67441 0.00008 0.00000 -0.00655 -0.00656 0.66785 D32 2.78107 0.00008 0.00000 -0.00698 -0.00699 2.77408 D33 -1.38729 -0.00021 0.00000 -0.01159 -0.01160 -1.39888 D34 -1.45196 0.00027 0.00000 -0.00618 -0.00618 -1.45813 D35 0.65470 0.00026 0.00000 -0.00662 -0.00661 0.64809 D36 2.76954 -0.00003 0.00000 -0.01122 -0.01122 2.75832 D37 2.81499 -0.00026 0.00000 -0.01427 -0.01427 2.80072 D38 -1.36154 -0.00026 0.00000 -0.01470 -0.01470 -1.37624 D39 0.75330 -0.00055 0.00000 -0.01931 -0.01931 0.73399 D40 -1.11516 0.00014 0.00000 -0.00090 -0.00090 -1.11605 D41 3.08456 0.00003 0.00000 -0.00277 -0.00277 3.08179 D42 0.99251 0.00002 0.00000 -0.00298 -0.00297 0.98954 D43 0.99502 -0.00011 0.00000 -0.00362 -0.00363 0.99139 D44 -1.08846 -0.00022 0.00000 -0.00549 -0.00550 -1.09395 D45 3.10269 -0.00023 0.00000 -0.00570 -0.00570 3.09699 D46 3.09314 0.00016 0.00000 0.00258 0.00258 3.09572 D47 1.00967 0.00005 0.00000 0.00071 0.00071 1.01038 D48 -1.08238 0.00004 0.00000 0.00050 0.00050 -1.08187 D49 3.12870 0.00032 0.00000 0.00046 0.00047 3.12917 D50 1.06537 0.00004 0.00000 -0.00136 -0.00136 1.06401 D51 -1.03066 -0.00047 0.00000 -0.00700 -0.00700 -1.03765 Item Value Threshold Converged? Maximum Force 0.021420 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.105776 0.001800 NO RMS Displacement 0.032080 0.001200 NO Predicted change in Energy=-1.586587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.881594 0.199079 -1.115868 2 6 0 -1.866974 0.054196 -1.481583 3 1 0 -1.801111 -0.919399 -1.966741 4 1 0 -1.648122 0.826575 -2.218655 5 6 0 -0.879838 0.156265 -0.334314 6 6 0 0.522977 -0.224511 -0.791089 7 1 0 0.474819 -1.244889 -1.175849 8 1 0 0.798928 0.422259 -1.626550 9 6 0 1.630301 -0.141724 0.248940 10 1 0 1.245073 -0.480208 1.216106 11 6 0 2.818778 -1.001454 -0.144161 12 1 0 2.540310 -2.055288 -0.170622 13 1 0 3.630068 -0.887792 0.576961 14 1 0 3.190449 -0.709825 -1.127316 15 6 0 -0.979906 1.486158 0.382106 16 1 0 -2.009185 1.662646 0.687959 17 1 0 -0.665349 2.281621 -0.292224 18 1 0 -0.331919 1.514028 1.254283 19 8 0 -1.204600 -0.925892 0.635613 20 8 0 -2.387229 -0.791144 1.161675 21 8 0 2.010569 1.230652 0.342348 22 1 0 2.700895 1.305165 1.002007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088206 0.000000 3 H 1.772688 1.089773 0.000000 4 H 1.769560 1.089835 1.770675 0.000000 5 C 2.149346 1.516932 2.161161 2.142503 0.000000 6 C 3.446159 2.503263 2.695629 2.802927 1.523654 7 H 3.654333 2.695383 2.431319 3.144087 2.122854 8 H 3.722479 2.695092 2.945502 2.549925 2.135154 9 C 4.726102 3.906920 4.157958 4.216004 2.594182 10 H 4.788415 4.153065 4.427488 4.677162 2.706316 11 C 5.905907 4.985917 4.967083 5.253420 3.880236 12 H 5.947495 5.058922 4.833655 5.481107 4.076171 13 H 6.815328 5.944949 5.997427 6.214001 4.718021 14 H 6.139702 5.127062 5.065988 5.192621 4.236295 15 C 2.741700 2.512119 3.460949 2.765053 1.513898 16 H 2.481314 2.704487 3.709136 3.045946 2.142347 17 H 3.150733 2.796408 3.786885 2.606557 2.136566 18 H 3.721229 3.460125 4.295939 3.777073 2.160411 19 O 2.673117 2.425249 2.669853 3.378564 1.489057 20 O 2.532220 2.823487 3.185431 3.819676 2.325466 21 O 5.208051 4.443660 4.948082 4.484198 3.156997 22 H 6.072314 5.347763 5.833542 5.432832 3.990911 6 7 8 9 10 6 C 0.000000 7 H 1.091573 0.000000 8 H 1.091996 1.757145 0.000000 9 C 1.521407 2.140593 2.127609 0.000000 10 H 2.148403 2.626686 3.015656 1.094706 0.000000 11 C 2.508558 2.572506 2.881706 1.518599 2.144427 12 H 2.793986 2.435874 3.360115 2.160064 2.466076 13 H 3.459121 3.627045 3.819299 2.159464 2.502565 14 H 2.732030 2.768266 2.692623 2.156590 3.054314 15 C 2.561529 3.464400 2.886318 3.079109 3.084264 16 H 3.487232 4.254153 3.844609 4.085872 3.932043 17 H 2.818099 3.810124 2.716940 3.381636 3.681368 18 H 2.817252 3.764039 3.281764 2.757269 2.542703 19 O 2.347751 2.490704 3.308930 2.966664 2.556659 20 O 3.550163 3.723066 4.404332 4.170776 3.645993 21 O 2.369622 3.285081 2.449108 1.427146 2.067965 22 H 3.209116 4.025077 3.362485 1.951094 2.313614 11 12 13 14 15 11 C 0.000000 12 H 1.090326 0.000000 13 H 1.091387 1.763377 0.000000 14 H 1.090770 1.774321 1.769038 0.000000 15 C 4.571124 5.023870 5.188975 4.948995 0.000000 16 H 5.576655 5.937853 6.190172 5.996669 1.088168 17 H 4.789535 5.394424 5.408444 4.951091 1.089233 18 H 4.267340 4.797924 4.682398 4.798397 1.086902 19 O 4.098943 3.993733 4.835174 4.740365 2.435721 20 O 5.371401 5.258680 6.046411 6.029642 2.788259 21 O 2.423260 3.367665 2.676869 2.705084 3.001633 22 H 2.578388 3.562792 2.419315 2.972181 3.737021 16 17 18 19 20 16 H 0.000000 17 H 1.774764 0.000000 18 H 1.776522 1.758425 0.000000 19 O 2.711204 3.382279 2.664119 0.000000 20 O 2.527530 3.810587 3.089772 1.301349 0.000000 21 O 4.057646 2.944105 2.529660 3.882525 4.909133 22 H 4.734055 3.736321 3.050447 4.512732 5.505362 21 22 21 O 0.000000 22 H 0.957733 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.881755 0.223841 1.105381 2 6 0 1.868037 0.076711 1.472698 3 1 0 1.807494 -0.893045 1.966168 4 1 0 1.645336 0.854180 2.203236 5 6 0 0.879997 0.163757 0.324968 6 6 0 -0.520630 -0.220533 0.785498 7 1 0 -0.466938 -1.237322 1.178931 8 1 0 -0.799731 0.431870 1.615515 9 6 0 -1.628718 -0.152489 -0.254786 10 1 0 -1.242019 -0.497168 -1.219173 11 6 0 -2.812493 -1.015118 0.146078 12 1 0 -2.528434 -2.067198 0.181424 13 1 0 -3.624610 -0.911912 -0.575684 14 1 0 -3.185381 -0.717084 1.126848 15 6 0 0.972780 1.488001 -0.402807 16 1 0 2.001010 1.667323 -0.710539 17 1 0 0.654233 2.287511 0.264831 18 1 0 0.324369 1.504996 -1.274948 19 8 0 1.210172 -0.924900 -0.635814 20 8 0 2.391898 -0.788382 -1.163447 21 8 0 -2.016285 1.217006 -0.359754 22 1 0 -2.707213 1.282230 -1.019767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5777226 0.9736954 0.9348404 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.4346106992 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.4199427112 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004304 -0.000064 -0.002062 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050255528 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000085740 -0.000011100 -0.000282682 2 6 -0.000520838 0.000320702 -0.000656032 3 1 -0.000082856 0.000009828 -0.000146129 4 1 -0.000110405 -0.000126347 0.000005337 5 6 0.000327599 -0.003293419 0.001563622 6 6 -0.000012950 0.000182311 -0.000790305 7 1 -0.000017270 0.000094276 -0.000133056 8 1 0.000247302 -0.000282187 -0.000092326 9 6 0.000537451 0.002405774 -0.001324846 10 1 -0.000186199 -0.000269165 0.000351239 11 6 0.000569250 -0.000765842 0.000583403 12 1 0.000182687 0.000000972 -0.000027351 13 1 0.000240929 -0.000170165 -0.000134961 14 1 -0.000066935 0.000016086 0.000002858 15 6 -0.000193573 0.001144438 -0.000042388 16 1 0.000185303 0.000201958 0.000066080 17 1 0.000078355 0.000004347 0.000319106 18 1 -0.000258734 0.000302372 0.000131272 19 8 -0.005113584 0.003070406 0.000266825 20 8 0.003550802 -0.002004832 -0.000438662 21 8 0.000851586 -0.001692967 0.001031661 22 1 -0.000122180 0.000862555 -0.000252666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113584 RMS 0.001130142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004774243 RMS 0.000735661 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-03 DEPred=-1.59D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9427D-01 Trust test= 9.53D-01 RLast= 1.31D-01 DXMaxT set to 3.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00293 0.00319 0.00363 0.00379 Eigenvalues --- 0.00420 0.01173 0.03143 0.03719 0.04421 Eigenvalues --- 0.04742 0.04948 0.05580 0.05605 0.05617 Eigenvalues --- 0.05618 0.05762 0.05831 0.06088 0.06998 Eigenvalues --- 0.07177 0.08961 0.12639 0.15948 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.16254 0.16343 Eigenvalues --- 0.16949 0.19629 0.22145 0.24771 0.28856 Eigenvalues --- 0.29185 0.29433 0.29674 0.30715 0.32816 Eigenvalues --- 0.33703 0.33942 0.33981 0.34026 0.34057 Eigenvalues --- 0.34117 0.34157 0.34230 0.34338 0.34383 Eigenvalues --- 0.34550 0.36294 0.39482 0.52660 0.58081 RFO step: Lambda=-2.78316404D-04 EMin= 2.72100445D-03 Quartic linear search produced a step of -0.04047. Iteration 1 RMS(Cart)= 0.03236545 RMS(Int)= 0.00038201 Iteration 2 RMS(Cart)= 0.00062840 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 -0.00002 0.00042 -0.00130 -0.00088 2.05553 R2 2.05937 0.00005 0.00045 -0.00120 -0.00075 2.05862 R3 2.05949 -0.00011 0.00045 -0.00166 -0.00121 2.05828 R4 2.86659 0.00133 0.00094 0.00150 0.00244 2.86903 R5 2.87929 0.00219 0.00105 0.00415 0.00520 2.88449 R6 2.86085 0.00169 0.00093 0.00266 0.00359 2.86444 R7 2.81391 -0.00055 0.00127 -0.00544 -0.00416 2.80975 R8 2.06277 -0.00004 0.00042 -0.00136 -0.00094 2.06184 R9 2.06357 -0.00003 0.00042 -0.00134 -0.00092 2.06265 R10 2.87504 0.00164 0.00094 0.00261 0.00355 2.87859 R11 2.06869 0.00046 0.00040 0.00011 0.00051 2.06921 R12 2.86974 0.00114 0.00091 0.00100 0.00191 2.87164 R13 2.69691 -0.00055 0.00092 -0.00407 -0.00315 2.69376 R14 2.06042 -0.00005 0.00048 -0.00156 -0.00108 2.05934 R15 2.06242 0.00007 0.00049 -0.00125 -0.00076 2.06167 R16 2.06126 -0.00002 0.00045 -0.00140 -0.00095 2.06031 R17 2.05634 -0.00012 0.00043 -0.00162 -0.00119 2.05515 R18 2.05835 -0.00017 0.00043 -0.00177 -0.00133 2.05702 R19 2.05395 -0.00004 0.00039 -0.00129 -0.00089 2.05306 R20 2.45919 -0.00361 0.00139 -0.00969 -0.00830 2.45089 R21 1.80985 -0.00019 0.00095 -0.00315 -0.00221 1.80765 A1 1.90172 -0.00022 -0.00019 -0.00033 -0.00052 1.90120 A2 1.89670 -0.00022 -0.00015 -0.00082 -0.00096 1.89574 A3 1.92155 0.00038 0.00017 0.00202 0.00219 1.92374 A4 1.89645 -0.00015 -0.00017 -0.00085 -0.00102 1.89543 A5 1.93637 0.00013 0.00015 0.00033 0.00047 1.93685 A6 1.91043 0.00006 0.00018 -0.00042 -0.00023 1.91020 A7 1.93434 -0.00027 0.00002 -0.00372 -0.00370 1.93063 A8 1.95412 -0.00014 -0.00003 -0.00303 -0.00307 1.95105 A9 1.87739 0.00006 -0.00012 0.00140 0.00130 1.87868 A10 2.00673 0.00015 0.00023 -0.00066 -0.00045 2.00629 A11 1.78693 0.00018 -0.00013 0.00424 0.00412 1.79105 A12 1.89204 0.00006 -0.00001 0.00286 0.00284 1.89488 A13 1.87409 -0.00066 -0.00010 -0.00407 -0.00417 1.86992 A14 1.89021 -0.00002 -0.00001 0.00341 0.00339 1.89360 A15 2.03932 0.00142 0.00046 0.00583 0.00628 2.04560 A16 1.87038 0.00009 -0.00018 -0.00284 -0.00302 1.86736 A17 1.90068 -0.00026 -0.00022 -0.00119 -0.00141 1.89927 A18 1.88268 -0.00064 0.00000 -0.00179 -0.00181 1.88087 A19 1.90816 -0.00029 0.00003 -0.00348 -0.00344 1.90472 A20 1.94105 0.00022 0.00024 0.00150 0.00173 1.94278 A21 1.86607 0.00055 -0.00004 0.00625 0.00620 1.87227 A22 1.90610 -0.00015 -0.00013 -0.00417 -0.00430 1.90179 A23 1.91057 0.00000 -0.00017 -0.00004 -0.00020 1.91037 A24 1.93138 -0.00033 0.00006 0.00006 0.00011 1.93148 A25 1.93220 0.00020 0.00015 0.00082 0.00096 1.93316 A26 1.93025 0.00045 0.00015 0.00252 0.00267 1.93292 A27 1.92690 -0.00022 0.00018 -0.00218 -0.00200 1.92490 A28 1.88236 -0.00026 -0.00021 -0.00024 -0.00045 1.88191 A29 1.90029 -0.00006 -0.00011 -0.00058 -0.00069 1.89960 A30 1.89064 -0.00013 -0.00018 -0.00035 -0.00052 1.89011 A31 1.91560 0.00023 0.00013 0.00093 0.00106 1.91666 A32 1.90654 0.00020 0.00017 0.00079 0.00096 1.90750 A33 1.94213 0.00044 0.00023 0.00184 0.00207 1.94419 A34 1.90575 -0.00019 -0.00018 -0.00037 -0.00055 1.90520 A35 1.91156 -0.00038 -0.00017 -0.00198 -0.00215 1.90941 A36 1.88167 -0.00031 -0.00019 -0.00128 -0.00147 1.88020 A37 1.96737 0.00477 0.00065 0.01635 0.01700 1.98437 A38 1.88804 0.00160 0.00040 0.00836 0.00876 1.89681 D1 3.01110 0.00010 -0.00026 0.00417 0.00390 3.01500 D2 -1.00606 -0.00004 0.00004 -0.00238 -0.00233 -1.00839 D3 1.07084 -0.00001 -0.00006 0.00024 0.00018 1.07102 D4 0.90452 0.00004 -0.00023 0.00303 0.00279 0.90731 D5 -3.11263 -0.00010 0.00007 -0.00352 -0.00344 -3.11607 D6 -1.03574 -0.00007 -0.00003 -0.00090 -0.00093 -1.03667 D7 -1.18822 0.00011 -0.00023 0.00414 0.00391 -1.18431 D8 1.07781 -0.00003 0.00008 -0.00240 -0.00232 1.07549 D9 -3.12848 -0.00001 -0.00003 0.00022 0.00019 -3.12829 D10 -1.02321 -0.00006 0.00129 -0.02865 -0.02735 -1.05056 D11 0.99121 -0.00031 0.00103 -0.03235 -0.03133 0.95988 D12 3.12016 -0.00017 0.00135 -0.02787 -0.02651 3.09365 D13 3.02214 0.00025 0.00112 -0.02055 -0.01943 3.00271 D14 -1.24663 0.00000 0.00085 -0.02425 -0.02341 -1.27003 D15 0.88232 0.00014 0.00117 -0.01977 -0.01859 0.86374 D16 0.97459 -0.00001 0.00110 -0.02638 -0.02528 0.94930 D17 2.98900 -0.00026 0.00083 -0.03008 -0.02926 2.95975 D18 -1.16523 -0.00012 0.00115 -0.02560 -0.02444 -1.18967 D19 0.93479 0.00008 0.00013 -0.01288 -0.01276 0.92204 D20 -1.15414 0.00005 0.00016 -0.01348 -0.01332 -1.16746 D21 3.05354 0.00005 0.00015 -0.01354 -0.01339 3.04015 D22 -3.12050 -0.00029 0.00033 -0.02140 -0.02107 -3.14157 D23 1.07376 -0.00032 0.00037 -0.02200 -0.02163 1.05212 D24 -1.00175 -0.00032 0.00035 -0.02205 -0.02170 -1.02345 D25 -1.13343 0.00006 0.00029 -0.01463 -0.01433 -1.14776 D26 3.06082 0.00003 0.00033 -0.01523 -0.01490 3.04592 D27 0.98531 0.00002 0.00031 -0.01528 -0.01497 0.97035 D28 -1.10462 -0.00001 0.00028 0.00515 0.00543 -1.09919 D29 3.13947 0.00019 0.00036 0.00679 0.00715 -3.13657 D30 1.01161 -0.00011 0.00017 0.00397 0.00413 1.01575 D31 0.66785 -0.00017 0.00027 -0.03626 -0.03600 0.63185 D32 2.77408 -0.00040 0.00028 -0.04280 -0.04252 2.73156 D33 -1.39888 -0.00033 0.00047 -0.03787 -0.03740 -1.43628 D34 -1.45813 -0.00009 0.00025 -0.03406 -0.03381 -1.49194 D35 0.64809 -0.00032 0.00027 -0.04060 -0.04033 0.60776 D36 2.75832 -0.00025 0.00045 -0.03567 -0.03521 2.72311 D37 2.80072 0.00029 0.00058 -0.02911 -0.02854 2.77218 D38 -1.37624 0.00006 0.00059 -0.03565 -0.03507 -1.41130 D39 0.73399 0.00013 0.00078 -0.03073 -0.02994 0.70405 D40 -1.11605 0.00035 0.00004 0.00150 0.00154 -1.11451 D41 3.08179 0.00025 0.00011 -0.00036 -0.00025 3.08154 D42 0.98954 0.00027 0.00012 -0.00013 -0.00001 0.98953 D43 0.99139 0.00004 0.00015 -0.00463 -0.00448 0.98691 D44 -1.09395 -0.00006 0.00022 -0.00649 -0.00627 -1.10022 D45 3.09699 -0.00004 0.00023 -0.00626 -0.00603 3.09095 D46 3.09572 -0.00026 -0.00010 -0.00732 -0.00742 3.08830 D47 1.01038 -0.00036 -0.00003 -0.00918 -0.00921 1.00117 D48 -1.08187 -0.00034 -0.00002 -0.00896 -0.00897 -1.09085 D49 3.12917 -0.00017 -0.00002 -0.00392 -0.00394 3.12523 D50 1.06401 -0.00014 0.00006 -0.00330 -0.00325 1.06076 D51 -1.03765 0.00025 0.00028 0.00186 0.00215 -1.03550 Item Value Threshold Converged? Maximum Force 0.004774 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.111113 0.001800 NO RMS Displacement 0.032350 0.001200 NO Predicted change in Energy=-1.421174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.882318 0.203533 -1.127859 2 6 0 -1.864710 0.065891 -1.486620 3 1 0 -1.793934 -0.899079 -1.987184 4 1 0 -1.641921 0.849470 -2.209609 5 6 0 -0.884532 0.151467 -0.330362 6 6 0 0.523410 -0.216662 -0.790908 7 1 0 0.481231 -1.239741 -1.167708 8 1 0 0.790252 0.423055 -1.634085 9 6 0 1.641159 -0.118094 0.239295 10 1 0 1.254962 -0.421410 1.217982 11 6 0 2.812139 -1.013928 -0.128802 12 1 0 2.515081 -2.062350 -0.117045 13 1 0 3.631098 -0.890872 0.581419 14 1 0 3.181386 -0.763766 -1.123668 15 6 0 -0.992390 1.474279 0.401879 16 1 0 -2.025630 1.652727 0.690519 17 1 0 -0.661167 2.276826 -0.254704 18 1 0 -0.362589 1.489800 1.287002 19 8 0 -1.212209 -0.943948 0.620127 20 8 0 -2.393325 -0.841762 1.146073 21 8 0 2.049038 1.246767 0.292022 22 1 0 2.742309 1.334314 0.945266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087742 0.000000 3 H 1.771658 1.089375 0.000000 4 H 1.768051 1.089195 1.769182 0.000000 5 C 2.151712 1.518225 2.162341 2.142992 0.000000 6 C 3.448055 2.503392 2.695710 2.799644 1.526409 7 H 3.660340 2.703667 2.442124 3.155651 2.121772 8 H 3.713788 2.682934 2.924163 2.535453 2.139709 9 C 4.736496 3.912001 4.167374 4.208553 2.603130 10 H 4.796938 4.157486 4.449385 4.664274 2.702405 11 C 5.908229 4.988246 4.968167 5.257439 3.881256 12 H 5.940361 5.058430 4.839239 5.489826 4.062494 13 H 6.822312 5.949461 6.002396 6.214769 4.723212 14 H 6.140374 5.126710 5.051513 5.200586 4.242485 15 C 2.743487 2.512157 3.461636 2.762634 1.515797 16 H 2.478019 2.698866 3.706142 3.033677 2.144314 17 H 3.161401 2.802565 3.790913 2.611681 2.138403 18 H 3.719552 3.460761 4.298346 3.777962 2.163198 19 O 2.676086 2.425679 2.671795 3.377634 1.486854 20 O 2.550005 2.834492 3.190589 3.832164 2.332985 21 O 5.236666 4.458190 4.956598 4.476514 3.192628 22 H 6.100241 5.361678 5.845067 5.423078 4.022478 6 7 8 9 10 6 C 0.000000 7 H 1.091076 0.000000 8 H 1.091507 1.754392 0.000000 9 C 1.523284 2.140837 2.127542 0.000000 10 H 2.147727 2.638151 3.010541 1.094978 0.000000 11 C 2.512428 2.561923 2.901521 1.519608 2.142359 12 H 2.797750 2.432514 3.384329 2.161215 2.462292 13 H 3.463461 3.619782 3.834745 2.161965 2.504322 14 H 2.734024 2.742140 2.717829 2.155658 3.051498 15 C 2.565088 3.464255 2.903107 3.081828 3.051271 16 H 3.490967 4.254848 3.852929 4.096919 3.916956 17 H 2.812156 3.808529 2.728695 3.358627 3.622269 18 H 2.831028 3.766699 3.316585 2.774530 2.504787 19 O 2.352092 2.480239 3.310591 2.994791 2.591796 20 O 3.556683 3.711474 4.411825 4.197976 3.673127 21 O 2.375268 3.282004 2.443958 1.425479 2.066584 22 H 3.216106 4.025281 3.360650 1.954588 2.317140 11 12 13 14 15 11 C 0.000000 12 H 1.089757 0.000000 13 H 1.090986 1.762302 0.000000 14 H 1.090268 1.773013 1.767971 0.000000 15 C 4.576815 5.007932 5.196423 4.975595 0.000000 16 H 5.584473 5.922163 6.203255 6.020277 1.087539 17 H 4.786310 5.379215 5.399717 4.976496 1.088527 18 H 4.283929 4.782270 4.702657 4.842484 1.086431 19 O 4.094040 3.960673 4.843752 4.730430 2.437986 20 O 5.362070 5.213229 6.051026 6.019569 2.807221 21 O 2.422840 3.366717 2.675101 2.707145 3.051903 22 H 2.583164 3.566155 2.423589 2.979130 3.776616 16 17 18 19 20 16 H 0.000000 17 H 1.773331 0.000000 18 H 1.774272 1.756535 0.000000 19 O 2.722009 3.382656 2.662650 0.000000 20 O 2.562266 3.832511 3.095146 1.296957 0.000000 21 O 4.114185 2.950447 2.620113 3.942412 4.982563 22 H 4.785344 3.729866 3.127515 4.575412 5.581250 21 22 21 O 0.000000 22 H 0.956566 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.880111 0.334350 1.095437 2 6 0 1.864238 0.208952 1.463485 3 1 0 1.807272 -0.716433 2.035461 4 1 0 1.628900 1.041443 2.125240 5 6 0 0.884291 0.192316 0.303988 6 6 0 -0.518554 -0.161049 0.790899 7 1 0 -0.461559 -1.152021 1.243860 8 1 0 -0.795936 0.536418 1.583356 9 6 0 -1.636402 -0.157277 -0.243893 10 1 0 -1.244536 -0.527781 -1.196860 11 6 0 -2.794321 -1.040210 0.190687 12 1 0 -2.481629 -2.081961 0.258135 13 1 0 -3.614166 -0.983395 -0.526862 14 1 0 -3.168466 -0.721227 1.163801 15 6 0 0.973273 1.457551 -0.526015 16 1 0 2.004082 1.629160 -0.827221 17 1 0 0.629310 2.302317 0.068083 18 1 0 0.344382 1.396781 -1.409834 19 8 0 1.229436 -0.966687 -0.561069 20 8 0 2.409531 -0.886810 -1.093135 21 8 0 -2.064549 1.193447 -0.399537 22 1 0 -2.758260 1.221042 -1.057582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5682071 0.9691504 0.9238615 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.4532407194 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.4385624753 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.035112 0.000236 -0.003399 Ang= 4.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050354334 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000343628 -0.000049692 0.000057497 2 6 -0.000147239 0.000168225 -0.000202789 3 1 0.000005967 -0.000280381 -0.000179057 4 1 0.000002557 0.000212084 -0.000193962 5 6 -0.000244738 -0.000919482 0.000426098 6 6 -0.000037982 0.000038621 0.000171409 7 1 -0.000009747 -0.000243988 -0.000210531 8 1 -0.000138967 0.000181679 -0.000139886 9 6 0.000389018 0.000687743 0.000276954 10 1 -0.000212578 -0.000178129 0.000490417 11 6 0.000071029 -0.000305410 0.000045508 12 1 -0.000070103 -0.000293392 -0.000015224 13 1 0.000225027 0.000070983 0.000152941 14 1 0.000199847 0.000034324 -0.000362556 15 6 0.000271689 0.000105186 -0.000584032 16 1 -0.000237591 0.000135376 0.000414159 17 1 0.000096012 0.000183613 -0.000150624 18 1 0.000243264 0.000009278 0.000654926 19 8 0.000626046 0.000197341 -0.000257695 20 8 0.000249489 0.000467576 -0.000284375 21 8 -0.001448710 -0.000362447 -0.000709909 22 1 0.000511337 0.000140891 0.000600731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448710 RMS 0.000361530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001384736 RMS 0.000348847 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.88D-05 DEPred=-1.42D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 6.6309D-01 4.3566D-01 Trust test= 6.95D-01 RLast= 1.45D-01 DXMaxT set to 4.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00267 0.00293 0.00362 0.00371 0.00387 Eigenvalues --- 0.00430 0.01172 0.03155 0.03714 0.04410 Eigenvalues --- 0.04763 0.04889 0.05569 0.05592 0.05604 Eigenvalues --- 0.05609 0.05756 0.05816 0.06169 0.07000 Eigenvalues --- 0.07267 0.09041 0.12741 0.15435 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16045 0.16201 0.16913 Eigenvalues --- 0.17030 0.19669 0.22074 0.26229 0.28885 Eigenvalues --- 0.29068 0.29428 0.29667 0.30128 0.33667 Eigenvalues --- 0.33932 0.33956 0.34021 0.34053 0.34110 Eigenvalues --- 0.34156 0.34216 0.34284 0.34382 0.34433 Eigenvalues --- 0.35707 0.36332 0.39467 0.53051 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.65028634D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76038 0.23962 Iteration 1 RMS(Cart)= 0.01537427 RMS(Int)= 0.00011418 Iteration 2 RMS(Cart)= 0.00014805 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 0.00034 0.00021 0.00033 0.00054 2.05608 R2 2.05862 0.00033 0.00018 0.00038 0.00056 2.05918 R3 2.05828 0.00028 0.00029 0.00008 0.00036 2.05864 R4 2.86903 0.00070 -0.00059 0.00278 0.00220 2.87123 R5 2.88449 -0.00051 -0.00125 0.00085 -0.00039 2.88410 R6 2.86444 0.00052 -0.00086 0.00279 0.00193 2.86637 R7 2.80975 -0.00103 0.00100 -0.00427 -0.00327 2.80648 R8 2.06184 0.00030 0.00022 0.00024 0.00047 2.06230 R9 2.06265 0.00018 0.00022 -0.00002 0.00020 2.06285 R10 2.87859 0.00006 -0.00085 0.00163 0.00078 2.87937 R11 2.06921 0.00056 -0.00012 0.00145 0.00133 2.07053 R12 2.87164 0.00066 -0.00046 0.00247 0.00201 2.87365 R13 2.69376 -0.00048 0.00075 -0.00231 -0.00155 2.69221 R14 2.05934 0.00030 0.00026 0.00018 0.00044 2.05978 R15 2.06167 0.00028 0.00018 0.00026 0.00044 2.06211 R16 2.06031 0.00041 0.00023 0.00047 0.00069 2.06100 R17 2.05515 0.00036 0.00028 0.00025 0.00053 2.05568 R18 2.05702 0.00026 0.00032 -0.00003 0.00028 2.05730 R19 2.05306 0.00068 0.00021 0.00106 0.00127 2.05433 R20 2.45089 -0.00031 0.00199 -0.00400 -0.00201 2.44888 R21 1.80765 0.00079 0.00053 0.00012 0.00065 1.80829 A1 1.90120 -0.00007 0.00012 -0.00072 -0.00059 1.90060 A2 1.89574 -0.00004 0.00023 -0.00047 -0.00023 1.89550 A3 1.92374 0.00008 -0.00052 0.00129 0.00077 1.92451 A4 1.89543 -0.00003 0.00025 -0.00055 -0.00031 1.89512 A5 1.93685 0.00001 -0.00011 0.00018 0.00007 1.93692 A6 1.91020 0.00005 0.00006 0.00021 0.00027 1.91047 A7 1.93063 0.00039 0.00089 0.00088 0.00177 1.93240 A8 1.95105 0.00016 0.00074 0.00019 0.00092 1.95197 A9 1.87868 0.00002 -0.00031 0.00247 0.00216 1.88084 A10 2.00629 -0.00056 0.00011 -0.00393 -0.00382 2.00247 A11 1.79105 -0.00004 -0.00099 0.00054 -0.00046 1.79059 A12 1.89488 0.00003 -0.00068 0.00031 -0.00038 1.89451 A13 1.86992 0.00059 0.00100 0.00190 0.00291 1.87283 A14 1.89360 0.00011 -0.00081 -0.00097 -0.00178 1.89181 A15 2.04560 -0.00138 -0.00151 -0.00241 -0.00392 2.04168 A16 1.86736 -0.00021 0.00072 -0.00057 0.00016 1.86752 A17 1.89927 0.00041 0.00034 0.00244 0.00278 1.90205 A18 1.88087 0.00055 0.00043 -0.00029 0.00014 1.88100 A19 1.90472 0.00008 0.00083 -0.00174 -0.00091 1.90381 A20 1.94278 0.00033 -0.00042 0.00220 0.00179 1.94457 A21 1.87227 -0.00086 -0.00149 -0.00158 -0.00307 1.86920 A22 1.90179 -0.00019 0.00103 -0.00111 -0.00008 1.90172 A23 1.91037 0.00001 0.00005 -0.00101 -0.00097 1.90940 A24 1.93148 0.00062 -0.00003 0.00315 0.00313 1.93461 A25 1.93316 0.00001 -0.00023 0.00050 0.00027 1.93344 A26 1.93292 -0.00003 -0.00064 0.00098 0.00034 1.93326 A27 1.92490 0.00012 0.00048 -0.00034 0.00014 1.92504 A28 1.88191 0.00001 0.00011 -0.00010 0.00001 1.88192 A29 1.89960 -0.00006 0.00016 -0.00051 -0.00034 1.89926 A30 1.89011 -0.00006 0.00013 -0.00058 -0.00045 1.88966 A31 1.91666 0.00031 -0.00025 0.00184 0.00159 1.91825 A32 1.90750 -0.00002 -0.00023 0.00070 0.00047 1.90797 A33 1.94419 0.00000 -0.00050 0.00052 0.00002 1.94422 A34 1.90520 -0.00004 0.00013 0.00032 0.00045 1.90565 A35 1.90941 -0.00027 0.00052 -0.00291 -0.00239 1.90702 A36 1.88020 0.00001 0.00035 -0.00051 -0.00016 1.88004 A37 1.98437 -0.00123 -0.00407 0.00360 -0.00047 1.98390 A38 1.89681 0.00009 -0.00210 0.00419 0.00209 1.89889 D1 3.01500 0.00010 -0.00093 -0.00334 -0.00427 3.01073 D2 -1.00839 -0.00019 0.00056 -0.00777 -0.00721 -1.01560 D3 1.07102 -0.00005 -0.00004 -0.00571 -0.00575 1.06527 D4 0.90731 0.00013 -0.00067 -0.00342 -0.00408 0.90323 D5 -3.11607 -0.00016 0.00082 -0.00785 -0.00702 -3.12310 D6 -1.03667 -0.00002 0.00022 -0.00578 -0.00556 -1.04223 D7 -1.18431 0.00013 -0.00094 -0.00299 -0.00392 -1.18823 D8 1.07549 -0.00017 0.00056 -0.00741 -0.00686 1.06863 D9 -3.12829 -0.00002 -0.00005 -0.00535 -0.00540 -3.13369 D10 -1.05056 -0.00002 0.00655 -0.00671 -0.00015 -1.05071 D11 0.95988 0.00010 0.00751 -0.00687 0.00064 0.96052 D12 3.09365 -0.00009 0.00635 -0.00979 -0.00344 3.09022 D13 3.00271 -0.00012 0.00466 -0.00445 0.00021 3.00291 D14 -1.27003 -0.00001 0.00561 -0.00461 0.00099 -1.26904 D15 0.86374 -0.00019 0.00445 -0.00753 -0.00308 0.86066 D16 0.94930 0.00015 0.00606 -0.00322 0.00284 0.95214 D17 2.95975 0.00026 0.00701 -0.00338 0.00362 2.96337 D18 -1.18967 0.00008 0.00586 -0.00630 -0.00045 -1.19011 D19 0.92204 0.00008 0.00306 -0.00136 0.00170 0.92373 D20 -1.16746 -0.00005 0.00319 -0.00330 -0.00011 -1.16757 D21 3.04015 -0.00005 0.00321 -0.00344 -0.00023 3.03992 D22 -3.14157 0.00030 0.00505 -0.00333 0.00172 -3.13984 D23 1.05212 0.00016 0.00518 -0.00527 -0.00008 1.05204 D24 -1.02345 0.00016 0.00520 -0.00540 -0.00020 -1.02366 D25 -1.14776 -0.00006 0.00343 -0.00472 -0.00129 -1.14905 D26 3.04592 -0.00019 0.00357 -0.00666 -0.00309 3.04283 D27 0.97035 -0.00020 0.00359 -0.00680 -0.00321 0.96713 D28 -1.09919 -0.00003 -0.00130 -0.02295 -0.02425 -1.12344 D29 -3.13657 -0.00046 -0.00171 -0.02521 -0.02692 3.11970 D30 1.01575 0.00019 -0.00099 -0.02110 -0.02209 0.99366 D31 0.63185 0.00014 0.00863 0.01137 0.01999 0.65185 D32 2.73156 0.00016 0.01019 0.01023 0.02042 2.75198 D33 -1.43628 0.00057 0.00896 0.01440 0.02336 -1.41292 D34 -1.49194 0.00000 0.00810 0.00857 0.01668 -1.47527 D35 0.60776 0.00003 0.00966 0.00744 0.01711 0.62487 D36 2.72311 0.00043 0.00844 0.01161 0.02004 2.74315 D37 2.77218 -0.00026 0.00684 0.00813 0.01497 2.78715 D38 -1.41130 -0.00023 0.00840 0.00700 0.01540 -1.39590 D39 0.70405 0.00017 0.00717 0.01116 0.01834 0.72238 D40 -1.11451 -0.00022 -0.00037 -0.00206 -0.00243 -1.11694 D41 3.08154 -0.00023 0.00006 -0.00290 -0.00284 3.07870 D42 0.98953 -0.00021 0.00000 -0.00259 -0.00259 0.98694 D43 0.98691 -0.00004 0.00107 -0.00357 -0.00249 0.98442 D44 -1.10022 -0.00004 0.00150 -0.00441 -0.00291 -1.10312 D45 3.09095 -0.00003 0.00145 -0.00410 -0.00265 3.08830 D46 3.08830 0.00023 0.00178 -0.00357 -0.00180 3.08650 D47 1.00117 0.00023 0.00221 -0.00441 -0.00221 0.99896 D48 -1.09085 0.00024 0.00215 -0.00411 -0.00196 -1.09280 D49 3.12523 -0.00026 0.00094 -0.00656 -0.00561 3.11962 D50 1.06076 0.00013 0.00078 -0.00304 -0.00226 1.05850 D51 -1.03550 -0.00003 -0.00052 -0.00299 -0.00351 -1.03901 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.060227 0.001800 NO RMS Displacement 0.015386 0.001200 NO Predicted change in Energy=-3.626556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.885751 0.205630 -1.129453 2 6 0 -1.868453 0.066452 -1.489368 3 1 0 -1.800773 -0.898032 -1.991934 4 1 0 -1.644997 0.850728 -2.211687 5 6 0 -0.885544 0.147716 -0.333588 6 6 0 0.520488 -0.228063 -0.793098 7 1 0 0.476370 -1.251542 -1.169303 8 1 0 0.789448 0.410679 -1.636478 9 6 0 1.635469 -0.127663 0.240534 10 1 0 1.249483 -0.444851 1.215685 11 6 0 2.818919 -1.006858 -0.132167 12 1 0 2.535027 -2.059221 -0.128766 13 1 0 3.635539 -0.878859 0.580227 14 1 0 3.186984 -0.744957 -1.124850 15 6 0 -0.981393 1.473821 0.396480 16 1 0 -2.012192 1.662171 0.688595 17 1 0 -0.644474 2.272640 -0.261998 18 1 0 -0.349930 1.485953 1.281298 19 8 0 -1.216470 -0.941580 0.620098 20 8 0 -2.383350 -0.815398 1.169468 21 8 0 2.022502 1.241780 0.307446 22 1 0 2.710438 1.335971 0.965888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088028 0.000000 3 H 1.771757 1.089671 0.000000 4 H 1.768291 1.089388 1.769384 0.000000 5 C 2.153505 1.519388 2.163641 2.144353 0.000000 6 C 3.450173 2.505708 2.697095 2.804552 1.526200 7 H 3.664532 2.708827 2.446849 3.163274 2.123947 8 H 3.715671 2.684133 2.923751 2.539888 2.138287 9 C 4.735967 3.912507 4.169549 4.210949 2.600184 10 H 4.798225 4.159360 4.449524 4.669414 2.703651 11 C 5.916753 4.996543 4.981177 5.263228 3.885441 12 H 5.959510 5.075466 4.859930 5.502632 4.075884 13 H 6.828349 5.955734 6.014139 6.218546 4.725369 14 H 6.146686 5.133098 5.064877 5.203408 4.243635 15 C 2.750156 2.514753 3.464331 2.762453 1.516820 16 H 2.487955 2.703795 3.712759 3.033959 2.146572 17 H 3.169910 2.805677 3.792475 2.612310 2.139753 18 H 3.725766 3.463739 4.301439 3.779107 2.164629 19 O 2.676474 2.427150 2.676942 3.378610 1.485124 20 O 2.565140 2.848191 3.215695 3.841009 2.330276 21 O 5.218164 4.444037 4.948068 4.466486 3.172481 22 H 6.081567 5.348476 5.838707 5.413155 4.003957 6 7 8 9 10 6 C 0.000000 7 H 1.091323 0.000000 8 H 1.091614 1.754779 0.000000 9 C 1.523698 2.143421 2.128083 0.000000 10 H 2.147939 2.633747 3.013039 1.095680 0.000000 11 C 2.515180 2.573530 2.896742 1.520672 2.143755 12 H 2.802292 2.443999 3.379445 2.162522 2.462998 13 H 3.465992 3.630441 3.831048 2.163323 2.507077 14 H 2.736318 2.757903 2.710246 2.156971 3.053208 15 C 2.562645 3.464730 2.898115 3.071976 3.054376 16 H 3.490397 4.258456 3.849855 4.087749 3.918659 17 H 2.809398 3.807801 2.722540 3.348452 3.627035 18 H 2.828179 3.765912 3.311769 2.762020 2.508073 19 O 2.350160 2.482688 3.308239 2.989998 2.585032 20 O 3.553717 3.719956 4.409450 4.181723 3.651975 21 O 2.372273 3.284504 2.447446 1.424656 2.065716 22 H 3.214982 4.030549 3.364324 1.955485 2.316919 11 12 13 14 15 11 C 0.000000 12 H 1.089988 0.000000 13 H 1.091219 1.762684 0.000000 14 H 1.090635 1.773280 1.768169 0.000000 15 C 4.568983 5.012333 5.185068 4.961127 0.000000 16 H 5.580053 5.932456 6.193985 6.009515 1.087820 17 H 4.771483 5.375127 5.381431 4.952824 1.088678 18 H 4.272422 4.783254 4.686982 4.824548 1.087104 19 O 4.105426 3.985429 4.852579 4.740665 2.437094 20 O 5.366052 5.236692 6.047997 6.024739 2.793477 21 O 2.425677 3.368912 2.678322 2.711939 3.014159 22 H 2.589660 3.571605 2.431053 2.988067 3.738026 16 17 18 19 20 16 H 0.000000 17 H 1.773965 0.000000 18 H 1.773545 1.757099 0.000000 19 O 2.723488 3.381787 2.661013 0.000000 20 O 2.550950 3.822141 3.073030 1.295893 0.000000 21 O 4.074403 2.915425 2.576130 3.918642 4.938279 22 H 4.741996 3.693303 3.080232 4.552737 5.533218 21 22 21 O 0.000000 22 H 0.956908 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882636 0.305804 1.106177 2 6 0 1.866345 0.177572 1.472941 3 1 0 1.808131 -0.755826 2.032192 4 1 0 1.633572 1.001185 2.146918 5 6 0 0.884305 0.179180 0.313572 6 6 0 -0.518342 -0.183400 0.793575 7 1 0 -0.463958 -1.182045 1.230307 8 1 0 -0.795254 0.501697 1.597058 9 6 0 -1.632825 -0.156797 -0.245115 10 1 0 -1.242101 -0.527561 -1.199254 11 6 0 -2.807459 -1.024685 0.178500 12 1 0 -2.512461 -2.072293 0.238226 13 1 0 -3.624355 -0.948169 -0.540933 14 1 0 -3.179705 -0.707868 1.153459 15 6 0 0.967195 1.460239 -0.494362 16 1 0 1.996368 1.641748 -0.796374 17 1 0 0.620905 2.293347 0.114928 18 1 0 0.336920 1.412768 -1.378837 19 8 0 1.228099 -0.961571 -0.573043 20 8 0 2.394374 -0.856040 -1.128025 21 8 0 -2.034207 1.202009 -0.394060 22 1 0 -2.722146 1.249372 -1.057513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5646255 0.9712972 0.9297445 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8378232172 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8231357223 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009001 -0.000117 0.001684 Ang= -1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050376891 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000173031 0.000011182 0.000156951 2 6 0.000091024 -0.000084471 0.000185777 3 1 0.000026712 -0.000147998 -0.000065978 4 1 0.000012054 0.000129577 -0.000062873 5 6 -0.000020518 0.000031939 0.000565785 6 6 0.000192975 0.000083850 -0.000037866 7 1 0.000045339 -0.000163088 0.000011305 8 1 -0.000007552 0.000089952 -0.000153549 9 6 -0.000013991 0.000091214 0.000441731 10 1 -0.000049499 -0.000196494 0.000081554 11 6 -0.000160054 0.000123123 -0.000129409 12 1 -0.000107711 -0.000111104 -0.000006911 13 1 0.000030651 0.000087221 0.000101738 14 1 0.000118896 0.000005594 -0.000151909 15 6 -0.000206886 0.000202225 -0.000257077 16 1 -0.000138250 0.000007267 0.000068412 17 1 0.000068532 0.000037005 -0.000053828 18 1 -0.000071529 -0.000065093 0.000087107 19 8 0.001097562 -0.000232744 -0.000589642 20 8 -0.000905977 0.000244827 0.000122309 21 8 -0.000121369 -0.000093132 -0.000646640 22 1 0.000292622 -0.000050852 0.000333014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097562 RMS 0.000255593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000892113 RMS 0.000172715 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-05 DEPred=-3.63D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 7.3269D-01 2.2316D-01 Trust test= 6.22D-01 RLast= 7.44D-02 DXMaxT set to 4.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00275 0.00311 0.00356 0.00369 0.00399 Eigenvalues --- 0.00473 0.01162 0.03284 0.03761 0.04383 Eigenvalues --- 0.04767 0.05054 0.05530 0.05583 0.05596 Eigenvalues --- 0.05607 0.05754 0.05788 0.06305 0.07128 Eigenvalues --- 0.07944 0.09013 0.12719 0.15355 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16007 0.16188 0.16265 0.16836 Eigenvalues --- 0.17450 0.19811 0.24062 0.25610 0.27372 Eigenvalues --- 0.29075 0.29429 0.29710 0.30805 0.33632 Eigenvalues --- 0.33922 0.33977 0.34019 0.34053 0.34087 Eigenvalues --- 0.34156 0.34191 0.34264 0.34385 0.34457 Eigenvalues --- 0.34744 0.36270 0.39126 0.53469 0.57571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.71388193D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65250 0.27758 0.06992 Iteration 1 RMS(Cart)= 0.00605170 RMS(Int)= 0.00003823 Iteration 2 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 0.00022 -0.00013 0.00067 0.00055 2.05662 R2 2.05918 0.00016 -0.00014 0.00059 0.00045 2.05963 R3 2.05864 0.00014 -0.00004 0.00042 0.00037 2.05902 R4 2.87123 -0.00013 -0.00093 0.00111 0.00017 2.87140 R5 2.88410 0.00028 -0.00023 0.00068 0.00045 2.88455 R6 2.86637 0.00011 -0.00092 0.00152 0.00060 2.86697 R7 2.80648 -0.00035 0.00143 -0.00271 -0.00129 2.80519 R8 2.06230 0.00015 -0.00010 0.00051 0.00041 2.06271 R9 2.06285 0.00017 -0.00001 0.00040 0.00039 2.06324 R10 2.87937 0.00000 -0.00052 0.00063 0.00011 2.87948 R11 2.07053 0.00015 -0.00050 0.00106 0.00056 2.07110 R12 2.87365 -0.00011 -0.00083 0.00103 0.00019 2.87385 R13 2.69221 -0.00011 0.00076 -0.00117 -0.00041 2.69180 R14 2.05978 0.00014 -0.00008 0.00046 0.00039 2.06017 R15 2.06211 0.00010 -0.00010 0.00041 0.00031 2.06242 R16 2.06100 0.00018 -0.00017 0.00069 0.00052 2.06152 R17 2.05568 0.00015 -0.00010 0.00053 0.00043 2.05611 R18 2.05730 0.00008 -0.00001 0.00026 0.00026 2.05756 R19 2.05433 0.00003 -0.00038 0.00074 0.00036 2.05469 R20 2.44888 0.00089 0.00128 -0.00058 0.00070 2.44958 R21 1.80829 0.00043 -0.00007 0.00080 0.00073 1.80903 A1 1.90060 0.00005 0.00024 -0.00026 -0.00002 1.90059 A2 1.89550 0.00005 0.00015 -0.00007 0.00008 1.89558 A3 1.92451 -0.00013 -0.00042 -0.00007 -0.00049 1.92402 A4 1.89512 0.00003 0.00018 0.00005 0.00023 1.89535 A5 1.93692 0.00000 -0.00006 0.00011 0.00005 1.93697 A6 1.91047 0.00001 -0.00008 0.00024 0.00016 1.91062 A7 1.93240 -0.00003 -0.00036 0.00047 0.00011 1.93252 A8 1.95197 -0.00024 -0.00011 -0.00065 -0.00075 1.95122 A9 1.88084 -0.00010 -0.00084 -0.00050 -0.00135 1.87950 A10 2.00247 0.00033 0.00136 0.00007 0.00143 2.00390 A11 1.79059 -0.00011 -0.00013 -0.00028 -0.00041 1.79018 A12 1.89451 0.00014 -0.00007 0.00091 0.00084 1.89535 A13 1.87283 -0.00015 -0.00072 0.00018 -0.00054 1.87229 A14 1.89181 -0.00010 0.00038 -0.00019 0.00020 1.89201 A15 2.04168 0.00043 0.00092 -0.00058 0.00035 2.04203 A16 1.86752 0.00007 0.00016 -0.00018 -0.00003 1.86749 A17 1.90205 -0.00022 -0.00087 -0.00011 -0.00098 1.90107 A18 1.88100 -0.00005 0.00008 0.00088 0.00096 1.88197 A19 1.90381 0.00004 0.00056 -0.00033 0.00023 1.90404 A20 1.94457 -0.00019 -0.00074 -0.00017 -0.00091 1.94366 A21 1.86920 0.00013 0.00063 -0.00129 -0.00065 1.86855 A22 1.90172 0.00003 0.00033 -0.00040 -0.00008 1.90164 A23 1.90940 0.00012 0.00035 0.00138 0.00173 1.91113 A24 1.93461 -0.00012 -0.00109 0.00083 -0.00027 1.93434 A25 1.93344 -0.00010 -0.00016 -0.00019 -0.00035 1.93308 A26 1.93326 -0.00014 -0.00030 -0.00027 -0.00057 1.93269 A27 1.92504 0.00014 0.00009 0.00061 0.00070 1.92573 A28 1.88192 0.00010 0.00003 0.00026 0.00029 1.88220 A29 1.89926 -0.00001 0.00017 -0.00015 0.00002 1.89927 A30 1.88966 0.00000 0.00019 -0.00026 -0.00007 1.88959 A31 1.91825 0.00000 -0.00063 0.00087 0.00025 1.91849 A32 1.90797 -0.00001 -0.00023 0.00042 0.00019 1.90816 A33 1.94422 -0.00004 -0.00015 -0.00011 -0.00026 1.94395 A34 1.90565 0.00004 -0.00012 0.00052 0.00041 1.90605 A35 1.90702 -0.00003 0.00098 -0.00186 -0.00088 1.90614 A36 1.88004 0.00005 0.00016 0.00016 0.00031 1.88036 A37 1.98390 -0.00069 -0.00103 -0.00119 -0.00221 1.98169 A38 1.89889 -0.00018 -0.00134 0.00090 -0.00044 1.89845 D1 3.01073 -0.00016 0.00121 -0.00589 -0.00468 3.00605 D2 -1.01560 0.00007 0.00267 -0.00594 -0.00327 -1.01887 D3 1.06527 0.00004 0.00199 -0.00552 -0.00354 1.06173 D4 0.90323 -0.00014 0.00122 -0.00559 -0.00437 0.89886 D5 -3.12310 0.00009 0.00268 -0.00564 -0.00296 -3.12606 D6 -1.04223 0.00006 0.00200 -0.00522 -0.00323 -1.04545 D7 -1.18823 -0.00018 0.00109 -0.00588 -0.00479 -1.19302 D8 1.06863 0.00005 0.00255 -0.00592 -0.00338 1.06525 D9 -3.13369 0.00002 0.00186 -0.00551 -0.00364 -3.13733 D10 -1.05071 0.00003 0.00197 0.00186 0.00382 -1.04689 D11 0.96052 -0.00002 0.00197 0.00164 0.00361 0.96413 D12 3.09022 0.00014 0.00305 0.00225 0.00530 3.09552 D13 3.00291 0.00011 0.00129 0.00228 0.00357 3.00648 D14 -1.26904 0.00006 0.00129 0.00207 0.00336 -1.26568 D15 0.86066 0.00022 0.00237 0.00268 0.00505 0.86571 D16 0.95214 -0.00016 0.00078 0.00133 0.00211 0.95425 D17 2.96337 -0.00020 0.00079 0.00111 0.00190 2.96528 D18 -1.19011 -0.00005 0.00186 0.00173 0.00359 -1.18652 D19 0.92373 -0.00006 0.00030 -0.00446 -0.00416 0.91957 D20 -1.16757 -0.00010 0.00097 -0.00590 -0.00493 -1.17250 D21 3.03992 -0.00013 0.00102 -0.00629 -0.00527 3.03465 D22 -3.13984 -0.00003 0.00087 -0.00432 -0.00345 3.13990 D23 1.05204 -0.00007 0.00154 -0.00576 -0.00422 1.04783 D24 -1.02366 -0.00010 0.00159 -0.00615 -0.00456 -1.02822 D25 -1.14905 0.00011 0.00145 -0.00403 -0.00258 -1.15164 D26 3.04283 0.00007 0.00212 -0.00547 -0.00335 3.03948 D27 0.96713 0.00005 0.00216 -0.00586 -0.00370 0.96344 D28 -1.12344 0.00015 0.00805 0.01040 0.01844 -1.10499 D29 3.11970 0.00028 0.00885 0.01021 0.01906 3.13876 D30 0.99366 -0.00011 0.00739 0.00985 0.01723 1.01089 D31 0.65185 -0.00002 -0.00443 -0.00154 -0.00597 0.64588 D32 2.75198 -0.00008 -0.00412 -0.00236 -0.00648 2.74550 D33 -1.41292 -0.00026 -0.00550 -0.00227 -0.00778 -1.42070 D34 -1.47527 0.00005 -0.00343 -0.00128 -0.00471 -1.47997 D35 0.62487 -0.00001 -0.00313 -0.00210 -0.00522 0.61965 D36 2.74315 -0.00019 -0.00450 -0.00201 -0.00652 2.73664 D37 2.78715 0.00011 -0.00321 -0.00148 -0.00468 2.78247 D38 -1.39590 0.00005 -0.00290 -0.00230 -0.00520 -1.40110 D39 0.72238 -0.00013 -0.00428 -0.00222 -0.00649 0.71589 D40 -1.11694 -0.00001 0.00074 -0.00090 -0.00016 -1.11711 D41 3.07870 0.00002 0.00100 -0.00092 0.00008 3.07878 D42 0.98694 0.00002 0.00090 -0.00081 0.00009 0.98702 D43 0.98442 -0.00006 0.00118 -0.00167 -0.00049 0.98392 D44 -1.10312 -0.00003 0.00145 -0.00170 -0.00025 -1.10337 D45 3.08830 -0.00004 0.00134 -0.00159 -0.00024 3.08805 D46 3.08650 0.00003 0.00114 0.00029 0.00143 3.08793 D47 0.99896 0.00006 0.00141 0.00026 0.00168 1.00064 D48 -1.09280 0.00006 0.00131 0.00037 0.00168 -1.09112 D49 3.11962 0.00013 0.00223 -0.00282 -0.00060 3.11902 D50 1.05850 -0.00006 0.00101 -0.00245 -0.00143 1.05706 D51 -1.03901 -0.00010 0.00107 -0.00336 -0.00229 -1.04130 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.028896 0.001800 NO RMS Displacement 0.006059 0.001200 NO Predicted change in Energy=-1.043653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886170 0.197252 -1.123832 2 6 0 -1.868601 0.064405 -1.486241 3 1 0 -1.796372 -0.899341 -1.990106 4 1 0 -1.651132 0.851051 -2.208109 5 6 0 -0.884160 0.149963 -0.331957 6 6 0 0.522351 -0.223420 -0.792747 7 1 0 0.478703 -1.246516 -1.170674 8 1 0 0.790385 0.416988 -1.635428 9 6 0 1.637684 -0.125581 0.240834 10 1 0 1.250718 -0.440321 1.216726 11 6 0 2.817252 -1.010277 -0.131572 12 1 0 2.528551 -2.061536 -0.126456 13 1 0 3.634607 -0.884496 0.580628 14 1 0 3.186474 -0.751547 -1.124958 15 6 0 -0.984220 1.476962 0.396578 16 1 0 -2.016206 1.664010 0.686177 17 1 0 -0.646437 2.275825 -0.261627 18 1 0 -0.355575 1.490549 1.283614 19 8 0 -1.211547 -0.939492 0.621708 20 8 0 -2.387877 -0.825384 1.154177 21 8 0 2.030364 1.242218 0.303688 22 1 0 2.718549 1.335205 0.962605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088318 0.000000 3 H 1.772176 1.089910 0.000000 4 H 1.768736 1.089586 1.769884 0.000000 5 C 2.153450 1.519479 2.163939 2.144695 0.000000 6 C 3.450304 2.506078 2.695740 2.807448 1.526439 7 H 3.661835 2.707016 2.442942 3.164215 2.123911 8 H 3.718478 2.686406 2.924010 2.545071 2.138795 9 C 4.736221 3.913172 4.167558 4.215144 2.600714 10 H 4.795681 4.158236 4.447384 4.670960 2.702695 11 C 5.913690 4.994726 4.975137 5.267163 3.884169 12 H 5.951142 5.069871 4.850655 5.503290 4.071801 13 H 6.826119 5.954633 6.008696 6.223200 4.724635 14 H 6.146318 5.133233 5.059553 5.209987 4.244011 15 C 2.750767 2.514449 3.464487 2.760604 1.517136 16 H 2.486835 2.701836 3.712356 3.028378 2.147198 17 H 3.174944 2.807800 3.793635 2.613080 2.140268 18 H 3.724558 3.463413 4.301711 3.778831 2.164866 19 O 2.672725 2.425486 2.676791 3.377446 1.484443 20 O 2.546254 2.834287 3.200292 3.828602 2.328317 21 O 5.225139 4.448934 4.948907 4.473874 3.176715 22 H 6.087777 5.352917 5.839196 5.420512 4.007518 6 7 8 9 10 6 C 0.000000 7 H 1.091540 0.000000 8 H 1.091822 1.755103 0.000000 9 C 1.523755 2.142915 2.129002 0.000000 10 H 2.148382 2.635457 3.013580 1.095979 0.000000 11 C 2.514532 2.569893 2.899458 1.520775 2.144012 12 H 2.801331 2.440600 3.382499 2.162515 2.462790 13 H 3.465446 3.627374 3.833322 2.163126 2.506958 14 H 2.736208 2.753017 2.714275 2.157770 3.054095 15 C 2.564283 3.466086 2.898589 3.076813 3.056724 16 H 3.491974 4.259534 3.849918 4.092906 3.922051 17 H 2.809694 3.807780 2.721592 3.352078 3.627971 18 H 2.831911 3.769758 3.314599 2.769900 2.512551 19 O 2.349435 2.482709 3.307935 2.987580 2.581853 20 O 3.552788 3.714777 4.407577 4.186772 3.659448 21 O 2.371575 3.282558 2.445143 1.424437 2.066984 22 H 3.214632 4.029028 3.363140 1.955280 2.317671 11 12 13 14 15 11 C 0.000000 12 H 1.090193 0.000000 13 H 1.091384 1.763165 0.000000 14 H 1.090909 1.773681 1.768481 0.000000 15 C 4.573455 5.013392 5.190753 4.967495 0.000000 16 H 5.584160 5.932528 6.199815 6.015231 1.088048 17 H 4.776246 5.376944 5.387426 4.959992 1.088813 18 H 4.280621 4.787880 4.696443 4.834700 1.087296 19 O 4.099227 3.975810 4.846640 4.735901 2.437542 20 O 5.364765 5.228705 6.050022 6.022732 2.800894 21 O 2.425362 3.368680 2.678283 2.711590 3.025136 22 H 2.590030 3.572115 2.431490 2.988546 3.748463 16 17 18 19 20 16 H 0.000000 17 H 1.774518 0.000000 18 H 1.773335 1.757564 0.000000 19 O 2.725776 3.381995 2.660058 0.000000 20 O 2.560127 3.828134 3.083919 1.296262 0.000000 21 O 4.086433 2.924584 2.591260 3.920584 4.951683 22 H 4.754201 3.702248 3.094740 4.553692 5.548011 21 22 21 O 0.000000 22 H 0.957296 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.884675 0.298548 1.097689 2 6 0 1.868473 0.175382 1.467285 3 1 0 1.807039 -0.758020 2.026652 4 1 0 1.641489 1.000330 2.141921 5 6 0 0.883849 0.181919 0.310009 6 6 0 -0.518558 -0.180094 0.791900 7 1 0 -0.463359 -1.178766 1.229010 8 1 0 -0.794496 0.505358 1.595695 9 6 0 -1.634285 -0.155750 -0.245593 10 1 0 -1.243093 -0.522531 -1.201422 11 6 0 -2.803813 -1.030716 0.177958 12 1 0 -2.503007 -2.077071 0.234319 13 1 0 -3.622108 -0.956244 -0.540349 14 1 0 -3.176626 -0.718617 1.154527 15 6 0 0.969067 1.465110 -0.494888 16 1 0 1.999013 1.646807 -0.794968 17 1 0 0.621677 2.297143 0.115485 18 1 0 0.340874 1.419542 -1.381177 19 8 0 1.224383 -0.957587 -0.578322 20 8 0 2.399658 -0.861237 -1.116597 21 8 0 -2.042668 1.201407 -0.388317 22 1 0 -2.731459 1.247750 -1.051518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5687991 0.9711317 0.9277996 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.7717193855 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.7570377688 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000136 -0.000341 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050385971 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067493 0.000001690 0.000040835 2 6 0.000051882 0.000087311 -0.000072653 3 1 0.000018669 -0.000001570 0.000002204 4 1 0.000007321 0.000014792 -0.000004811 5 6 -0.000087045 -0.000179930 0.000061965 6 6 0.000006540 0.000006460 -0.000119415 7 1 -0.000032486 0.000002217 0.000012106 8 1 0.000022490 0.000016583 0.000012707 9 6 -0.000038228 0.000019048 0.000093809 10 1 0.000059307 -0.000008482 -0.000057610 11 6 -0.000043817 0.000045648 -0.000043428 12 1 -0.000030313 0.000005505 0.000005457 13 1 -0.000008004 0.000026043 0.000017566 14 1 -0.000000139 0.000000643 0.000014291 15 6 0.000019409 0.000010247 -0.000080364 16 1 -0.000042181 -0.000033334 -0.000004315 17 1 0.000007134 -0.000029623 0.000001799 18 1 -0.000016021 -0.000043725 0.000003732 19 8 0.000590080 -0.000013725 -0.000241568 20 8 -0.000615015 0.000074931 0.000357258 21 8 0.000049234 0.000019933 -0.000070291 22 1 0.000013689 -0.000020664 0.000070725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615015 RMS 0.000126310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000711920 RMS 0.000078293 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.08D-06 DEPred=-1.04D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 7.3269D-01 1.2626D-01 Trust test= 8.70D-01 RLast= 4.21D-02 DXMaxT set to 4.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00273 0.00308 0.00362 0.00367 0.00403 Eigenvalues --- 0.00535 0.01143 0.03272 0.03763 0.04385 Eigenvalues --- 0.04771 0.05000 0.05494 0.05577 0.05592 Eigenvalues --- 0.05607 0.05752 0.05788 0.06276 0.07266 Eigenvalues --- 0.08349 0.09022 0.12760 0.15634 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16039 0.16186 0.16241 0.17148 Eigenvalues --- 0.17373 0.19853 0.24238 0.26221 0.27902 Eigenvalues --- 0.29163 0.29439 0.29864 0.30792 0.33637 Eigenvalues --- 0.33799 0.33950 0.34006 0.34037 0.34057 Eigenvalues --- 0.34120 0.34157 0.34273 0.34335 0.34569 Eigenvalues --- 0.34793 0.36218 0.39459 0.52289 0.58848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.15995073D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79403 0.11951 0.05950 0.02695 Iteration 1 RMS(Cart)= 0.00260117 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 -0.00005 -0.00014 0.00017 0.00003 2.05666 R2 2.05963 0.00000 -0.00012 0.00025 0.00013 2.05976 R3 2.05902 0.00001 -0.00008 0.00022 0.00014 2.05916 R4 2.87140 -0.00008 -0.00029 0.00019 -0.00010 2.87129 R5 2.88455 -0.00001 -0.00020 0.00031 0.00011 2.88466 R6 2.86697 -0.00012 -0.00039 0.00027 -0.00012 2.86685 R7 2.80519 0.00003 0.00066 -0.00092 -0.00026 2.80493 R8 2.06271 0.00000 -0.00010 0.00020 0.00010 2.06281 R9 2.06324 0.00001 -0.00007 0.00019 0.00012 2.06336 R10 2.87948 0.00002 -0.00019 0.00031 0.00012 2.87960 R11 2.07110 -0.00007 -0.00024 0.00024 0.00000 2.07110 R12 2.87385 -0.00011 -0.00027 0.00008 -0.00019 2.87366 R13 2.69180 0.00002 0.00030 -0.00038 -0.00008 2.69172 R14 2.06017 0.00000 -0.00009 0.00021 0.00012 2.06028 R15 2.06242 0.00001 -0.00008 0.00019 0.00011 2.06253 R16 2.06152 -0.00001 -0.00014 0.00026 0.00012 2.06163 R17 2.05611 0.00003 -0.00010 0.00030 0.00020 2.05631 R18 2.05756 -0.00002 -0.00004 0.00007 0.00003 2.05759 R19 2.05469 -0.00001 -0.00016 0.00026 0.00010 2.05479 R20 2.44958 0.00071 0.00025 0.00082 0.00108 2.45066 R21 1.80903 0.00006 -0.00015 0.00044 0.00029 1.80932 A1 1.90059 0.00004 0.00007 0.00011 0.00018 1.90076 A2 1.89558 0.00003 0.00003 0.00011 0.00014 1.89572 A3 1.92402 -0.00009 -0.00002 -0.00056 -0.00058 1.92344 A4 1.89535 0.00001 0.00001 0.00015 0.00016 1.89551 A5 1.93697 0.00000 -0.00003 0.00005 0.00002 1.93699 A6 1.91062 0.00001 -0.00005 0.00014 0.00009 1.91072 A7 1.93252 -0.00006 -0.00008 -0.00024 -0.00032 1.93220 A8 1.95122 -0.00002 0.00016 -0.00078 -0.00062 1.95060 A9 1.87950 0.00009 0.00006 0.00059 0.00065 1.88015 A10 2.00390 0.00004 0.00005 0.00008 0.00012 2.00402 A11 1.79018 0.00004 0.00001 0.00051 0.00052 1.79070 A12 1.89535 -0.00008 -0.00022 0.00001 -0.00021 1.89515 A13 1.87229 -0.00003 -0.00003 -0.00030 -0.00033 1.87196 A14 1.89201 0.00002 0.00002 0.00014 0.00016 1.89217 A15 2.04203 0.00000 0.00010 -0.00010 0.00000 2.04203 A16 1.86749 0.00001 0.00007 0.00008 0.00015 1.86765 A17 1.90107 0.00002 0.00000 -0.00008 -0.00008 1.90100 A18 1.88197 -0.00002 -0.00016 0.00027 0.00011 1.88208 A19 1.90404 0.00001 0.00012 0.00004 0.00017 1.90421 A20 1.94366 -0.00006 -0.00001 -0.00044 -0.00046 1.94320 A21 1.86855 0.00009 0.00023 0.00004 0.00027 1.86882 A22 1.90164 0.00001 0.00014 -0.00039 -0.00025 1.90139 A23 1.91113 0.00000 -0.00027 0.00081 0.00055 1.91168 A24 1.93434 -0.00004 -0.00022 -0.00003 -0.00024 1.93410 A25 1.93308 -0.00004 0.00002 -0.00029 -0.00027 1.93281 A26 1.93269 -0.00004 0.00002 -0.00034 -0.00032 1.93236 A27 1.92573 0.00002 -0.00010 0.00037 0.00027 1.92600 A28 1.88220 0.00003 -0.00005 0.00026 0.00021 1.88241 A29 1.89927 0.00002 0.00004 0.00005 0.00010 1.89937 A30 1.88959 0.00001 0.00007 -0.00004 0.00003 1.88962 A31 1.91849 -0.00005 -0.00022 0.00002 -0.00019 1.91830 A32 1.90816 -0.00001 -0.00011 0.00019 0.00009 1.90824 A33 1.94395 -0.00004 0.00000 -0.00028 -0.00028 1.94367 A34 1.90605 0.00004 -0.00011 0.00044 0.00033 1.90639 A35 1.90614 0.00003 0.00045 -0.00066 -0.00022 1.90592 A36 1.88036 0.00003 -0.00001 0.00031 0.00030 1.88065 A37 1.98169 0.00007 0.00004 -0.00032 -0.00029 1.98141 A38 1.89845 -0.00006 -0.00033 -0.00003 -0.00035 1.89810 D1 3.00605 0.00003 0.00123 -0.00225 -0.00102 3.00503 D2 -1.01887 0.00001 0.00136 -0.00298 -0.00162 -1.02049 D3 1.06173 -0.00004 0.00122 -0.00304 -0.00182 1.05991 D4 0.89886 0.00003 0.00118 -0.00205 -0.00087 0.89799 D5 -3.12606 0.00001 0.00131 -0.00278 -0.00147 -3.12753 D6 -1.04545 -0.00004 0.00117 -0.00285 -0.00167 -1.04713 D7 -1.19302 0.00002 0.00122 -0.00237 -0.00115 -1.19416 D8 1.06525 0.00000 0.00135 -0.00310 -0.00175 1.06351 D9 -3.13733 -0.00005 0.00121 -0.00316 -0.00195 -3.13928 D10 -1.04689 -0.00005 -0.00004 0.00019 0.00015 -1.04674 D11 0.96413 -0.00005 0.00005 0.00020 0.00025 0.96438 D12 3.09552 -0.00006 -0.00008 0.00060 0.00052 3.09604 D13 3.00648 0.00000 -0.00023 0.00141 0.00118 3.00767 D14 -1.26568 0.00001 -0.00015 0.00142 0.00128 -1.26440 D15 0.86571 0.00000 -0.00027 0.00182 0.00155 0.86726 D16 0.95425 0.00005 0.00000 0.00103 0.00104 0.95529 D17 2.96528 0.00006 0.00008 0.00104 0.00113 2.96640 D18 -1.18652 0.00004 -0.00004 0.00144 0.00140 -1.18512 D19 0.91957 0.00004 0.00105 -0.00277 -0.00172 0.91785 D20 -1.17250 0.00004 0.00138 -0.00345 -0.00206 -1.17456 D21 3.03465 0.00002 0.00147 -0.00378 -0.00231 3.03234 D22 3.13990 -0.00003 0.00113 -0.00373 -0.00260 3.13729 D23 1.04783 -0.00004 0.00146 -0.00440 -0.00295 1.04488 D24 -1.02822 -0.00005 0.00154 -0.00474 -0.00319 -1.03141 D25 -1.15164 -0.00001 0.00103 -0.00305 -0.00202 -1.15365 D26 3.03948 -0.00002 0.00136 -0.00372 -0.00236 3.03712 D27 0.96344 -0.00003 0.00144 -0.00405 -0.00261 0.96083 D28 -1.10499 -0.00005 -0.00185 -0.00825 -0.01010 -1.11510 D29 3.13876 -0.00004 -0.00179 -0.00846 -0.01026 3.12850 D30 1.01089 -0.00007 -0.00175 -0.00883 -0.01058 1.00031 D31 0.64588 0.00001 0.00047 -0.00195 -0.00148 0.64440 D32 2.74550 -0.00001 0.00072 -0.00269 -0.00197 2.74353 D33 -1.42070 -0.00004 0.00059 -0.00296 -0.00237 -1.42307 D34 -1.47997 0.00003 0.00044 -0.00142 -0.00098 -1.48095 D35 0.61965 0.00001 0.00068 -0.00215 -0.00147 0.61818 D36 2.73664 -0.00002 0.00056 -0.00243 -0.00187 2.73477 D37 2.78247 0.00002 0.00044 -0.00162 -0.00118 2.78129 D38 -1.40110 0.00000 0.00068 -0.00235 -0.00167 -1.40277 D39 0.71589 -0.00003 0.00056 -0.00263 -0.00207 0.71382 D40 -1.11711 0.00002 0.00020 -0.00013 0.00008 -1.11703 D41 3.07878 0.00002 0.00024 -0.00003 0.00020 3.07898 D42 0.98702 0.00002 0.00021 -0.00001 0.00020 0.98722 D43 0.98392 0.00000 0.00044 -0.00061 -0.00017 0.98376 D44 -1.10337 0.00000 0.00047 -0.00051 -0.00004 -1.10341 D45 3.08805 0.00000 0.00044 -0.00049 -0.00004 3.08801 D46 3.08793 -0.00003 0.00006 0.00013 0.00019 3.08813 D47 1.00064 -0.00002 0.00009 0.00023 0.00032 1.00095 D48 -1.09112 -0.00002 0.00007 0.00025 0.00032 -1.09081 D49 3.11902 0.00001 0.00071 -0.00210 -0.00138 3.11764 D50 1.05706 -0.00005 0.00058 -0.00261 -0.00203 1.05503 D51 -1.04130 -0.00003 0.00072 -0.00263 -0.00192 -1.04322 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.015852 0.001800 NO RMS Displacement 0.002602 0.001200 NO Predicted change in Energy=-1.807390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.885738 0.194604 -1.124352 2 6 0 -1.868011 0.063953 -1.487170 3 1 0 -1.794087 -0.899013 -1.992426 4 1 0 -1.651737 0.852160 -2.207803 5 6 0 -0.884188 0.149408 -0.332424 6 6 0 0.522748 -0.222390 -0.793389 7 1 0 0.479621 -1.245183 -1.172352 8 1 0 0.790627 0.419143 -1.635342 9 6 0 1.637794 -0.125235 0.240662 10 1 0 1.250544 -0.440127 1.216393 11 6 0 2.816512 -1.010872 -0.131797 12 1 0 2.526562 -2.061853 -0.126839 13 1 0 3.633723 -0.885831 0.580786 14 1 0 3.186356 -0.752386 -1.125083 15 6 0 -0.985864 1.476232 0.396073 16 1 0 -2.018646 1.663064 0.683354 17 1 0 -0.646313 2.275236 -0.261074 18 1 0 -0.359518 1.489179 1.284810 19 8 0 -1.210960 -0.940087 0.621195 20 8 0 -2.383239 -0.819875 1.162566 21 8 0 2.031970 1.242091 0.303489 22 1 0 2.719181 1.334298 0.963753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088336 0.000000 3 H 1.772359 1.089978 0.000000 4 H 1.768899 1.089659 1.770102 0.000000 5 C 2.152997 1.519424 2.163957 2.144770 0.000000 6 C 3.449811 2.505803 2.695038 2.807777 1.526496 7 H 3.660728 2.706348 2.441741 3.164442 2.123755 8 H 3.718493 2.686349 2.923319 2.545655 2.139009 9 C 4.735811 3.913038 4.166920 4.215602 2.600817 10 H 4.794872 4.157972 4.447119 4.671012 2.702492 11 C 5.912190 4.993699 4.973135 5.267441 3.883514 12 H 5.948077 5.067723 4.847743 5.502733 4.070031 13 H 6.824823 5.953789 6.006889 6.223579 4.724107 14 H 6.145495 5.132654 5.057528 5.210949 4.243921 15 C 2.750233 2.513826 3.464094 2.759171 1.517073 16 H 2.485161 2.700190 3.711398 3.025058 2.147081 17 H 3.176367 2.808137 3.793525 2.612619 2.140286 18 H 3.723140 3.462758 4.301363 3.778091 2.164650 19 O 2.671955 2.425905 2.678197 3.377820 1.484307 20 O 2.551797 2.840372 3.210505 3.832778 2.328445 21 O 5.226836 4.450204 4.949168 4.475302 3.178414 22 H 6.088859 5.353795 5.839200 5.421821 4.008529 6 7 8 9 10 6 C 0.000000 7 H 1.091594 0.000000 8 H 1.091884 1.755297 0.000000 9 C 1.523821 2.142956 2.129186 0.000000 10 H 2.148562 2.636008 3.013679 1.095979 0.000000 11 C 2.514112 2.568796 2.899966 1.520676 2.143740 12 H 2.800568 2.439265 3.382956 2.162280 2.462212 13 H 3.465065 3.626429 3.833716 2.162850 2.506430 14 H 2.736005 2.751635 2.715209 2.157921 3.054076 15 C 2.564381 3.466079 2.898277 3.077731 3.057266 16 H 3.492047 4.259447 3.849118 4.094331 3.923665 17 H 2.808594 3.806771 2.720017 3.351290 3.626868 18 H 2.833156 3.770747 3.315886 2.772333 2.513802 19 O 2.349868 2.483537 3.308447 2.987338 2.581322 20 O 3.553520 3.718696 4.408728 4.183436 3.653968 21 O 2.371834 3.282442 2.444840 1.424395 2.067336 22 H 3.214832 4.028932 3.363350 1.955119 2.317176 11 12 13 14 15 11 C 0.000000 12 H 1.090255 0.000000 13 H 1.091442 1.763396 0.000000 14 H 1.090970 1.773844 1.768597 0.000000 15 C 4.574101 5.012845 5.191728 4.968709 0.000000 16 H 5.585084 5.932144 6.201343 6.016385 1.088152 17 H 4.775602 5.375453 5.387001 4.960076 1.088827 18 H 4.283012 4.788740 4.699180 4.837914 1.087350 19 O 4.097869 3.973283 4.845155 4.735092 2.437201 20 O 5.361834 5.226013 6.045382 6.021484 2.795045 21 O 2.425041 3.368360 2.677790 2.711339 3.028319 22 H 2.590275 3.572161 2.431465 2.989270 3.750968 16 17 18 19 20 16 H 0.000000 17 H 1.774823 0.000000 18 H 1.773328 1.757809 0.000000 19 O 2.726283 3.381646 2.658321 0.000000 20 O 2.554909 3.824052 3.072803 1.296832 0.000000 21 O 4.090111 2.925631 2.596778 3.921662 4.948109 22 H 4.757490 3.702987 3.099266 4.553699 5.542082 21 22 21 O 0.000000 22 H 0.957449 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.884363 0.296072 1.100043 2 6 0 1.867668 0.176630 1.469559 3 1 0 1.803551 -0.754638 2.032305 4 1 0 1.642006 1.004729 2.140889 5 6 0 0.884382 0.181132 0.311208 6 6 0 -0.519009 -0.177272 0.793113 7 1 0 -0.465281 -1.174645 1.233496 8 1 0 -0.794834 0.511237 1.594416 9 6 0 -1.633784 -0.155191 -0.245549 10 1 0 -1.241965 -0.524503 -1.200146 11 6 0 -2.803304 -1.029348 0.179337 12 1 0 -2.501997 -2.075477 0.238355 13 1 0 -3.620954 -0.956683 -0.539977 14 1 0 -3.177128 -0.715080 1.154892 15 6 0 0.972584 1.462315 -0.496442 16 1 0 2.003633 1.642581 -0.793962 17 1 0 0.623612 2.295998 0.110796 18 1 0 0.347214 1.414481 -1.384673 19 8 0 1.224078 -0.960623 -0.574325 20 8 0 2.395645 -0.860758 -1.121345 21 8 0 -2.042651 1.201434 -0.391490 22 1 0 -2.730016 1.245915 -1.056516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5661035 0.9711408 0.9285179 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.7582314170 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.7435479428 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000742 0.000023 0.000264 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050387211 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027010 0.000004405 0.000003647 2 6 -0.000006431 -0.000055634 -0.000031020 3 1 -0.000008506 0.000044082 0.000007939 4 1 -0.000008830 -0.000028898 0.000033586 5 6 0.000017726 0.000016373 0.000084979 6 6 -0.000056951 -0.000039072 -0.000024339 7 1 -0.000007343 0.000032568 0.000007421 8 1 -0.000005264 -0.000018966 0.000048473 9 6 -0.000031249 -0.000027022 -0.000045795 10 1 0.000039057 0.000050096 -0.000055625 11 6 0.000033442 -0.000016996 -0.000004682 12 1 0.000014965 0.000033160 0.000004795 13 1 -0.000013145 -0.000008759 -0.000020930 14 1 -0.000027672 -0.000002663 0.000053700 15 6 0.000038444 0.000078794 -0.000047243 16 1 0.000076235 -0.000004683 -0.000018966 17 1 0.000001222 -0.000041424 0.000014899 18 1 -0.000017170 -0.000011887 -0.000014784 19 8 0.000130847 0.000018893 -0.000128257 20 8 -0.000179291 -0.000056293 0.000070514 21 8 0.000077256 0.000037723 0.000105534 22 1 -0.000094353 -0.000003799 -0.000043848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179291 RMS 0.000050211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000186692 RMS 0.000040411 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.24D-06 DEPred=-1.81D-06 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 7.3269D-01 6.3401D-02 Trust test= 6.86D-01 RLast= 2.11D-02 DXMaxT set to 4.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00286 0.00363 0.00395 0.00433 Eigenvalues --- 0.00645 0.01080 0.03337 0.03559 0.04394 Eigenvalues --- 0.04758 0.05242 0.05498 0.05582 0.05595 Eigenvalues --- 0.05609 0.05748 0.05786 0.06418 0.07340 Eigenvalues --- 0.08424 0.09023 0.12756 0.15523 0.15749 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16061 0.16066 0.16813 0.17186 Eigenvalues --- 0.18425 0.19932 0.24697 0.26159 0.28695 Eigenvalues --- 0.29355 0.29440 0.29956 0.31363 0.33487 Eigenvalues --- 0.33912 0.33992 0.34017 0.34045 0.34115 Eigenvalues --- 0.34157 0.34202 0.34304 0.34537 0.34741 Eigenvalues --- 0.35642 0.36310 0.39541 0.48562 0.55767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.85750381D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72751 0.27427 -0.00857 -0.00065 0.00744 Iteration 1 RMS(Cart)= 0.00180679 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00002 -0.00001 -0.00001 -0.00001 2.05665 R2 2.05976 -0.00004 -0.00003 0.00001 -0.00002 2.05974 R3 2.05916 -0.00005 -0.00003 0.00000 -0.00003 2.05913 R4 2.87129 -0.00001 0.00000 -0.00002 -0.00003 2.87127 R5 2.88466 -0.00008 -0.00006 -0.00005 -0.00012 2.88454 R6 2.86685 -0.00002 -0.00001 -0.00002 -0.00003 2.86683 R7 2.80493 0.00000 0.00012 -0.00035 -0.00023 2.80470 R8 2.06281 -0.00003 -0.00002 0.00001 -0.00001 2.06280 R9 2.06336 -0.00005 -0.00003 -0.00002 -0.00005 2.06332 R10 2.87960 -0.00001 -0.00007 0.00012 0.00006 2.87966 R11 2.07110 -0.00008 -0.00001 -0.00011 -0.00012 2.07098 R12 2.87366 0.00000 0.00002 -0.00006 -0.00004 2.87362 R13 2.69172 0.00003 0.00005 -0.00010 -0.00004 2.69167 R14 2.06028 -0.00003 -0.00003 0.00001 -0.00001 2.06027 R15 2.06253 -0.00003 -0.00003 0.00003 0.00000 2.06253 R16 2.06163 -0.00006 -0.00003 -0.00002 -0.00005 2.06158 R17 2.05631 -0.00008 -0.00005 -0.00002 -0.00007 2.05624 R18 2.05759 -0.00004 0.00000 -0.00007 -0.00006 2.05752 R19 2.05479 -0.00002 -0.00003 0.00005 0.00002 2.05482 R20 2.45066 0.00019 -0.00022 0.00080 0.00059 2.45124 R21 1.80932 -0.00010 -0.00007 0.00007 0.00001 1.80932 A1 1.90076 0.00000 -0.00004 0.00014 0.00010 1.90087 A2 1.89572 0.00001 -0.00003 0.00005 0.00002 1.89574 A3 1.92344 -0.00003 0.00014 -0.00049 -0.00036 1.92308 A4 1.89551 -0.00001 -0.00003 0.00011 0.00007 1.89558 A5 1.93699 0.00003 -0.00001 0.00017 0.00016 1.93715 A6 1.91072 -0.00001 -0.00003 0.00003 0.00000 1.91072 A7 1.93220 0.00006 0.00010 -0.00018 -0.00008 1.93212 A8 1.95060 0.00003 0.00018 -0.00035 -0.00017 1.95043 A9 1.88015 -0.00007 -0.00020 0.00025 0.00005 1.88019 A10 2.00402 -0.00011 0.00000 -0.00055 -0.00055 2.00347 A11 1.79070 0.00001 -0.00017 0.00043 0.00026 1.79097 A12 1.89515 0.00008 0.00004 0.00055 0.00059 1.89573 A13 1.87196 0.00003 0.00010 0.00007 0.00017 1.87213 A14 1.89217 0.00002 -0.00006 -0.00008 -0.00013 1.89204 A15 2.04203 -0.00008 -0.00002 -0.00029 -0.00031 2.04172 A16 1.86765 -0.00001 -0.00002 0.00016 0.00014 1.86779 A17 1.90100 0.00004 0.00001 0.00033 0.00034 1.90134 A18 1.88208 0.00001 -0.00002 -0.00015 -0.00017 1.88191 A19 1.90421 -0.00001 -0.00001 -0.00001 -0.00003 1.90418 A20 1.94320 0.00002 0.00010 -0.00005 0.00004 1.94324 A21 1.86882 0.00000 -0.00010 0.00027 0.00017 1.86899 A22 1.90139 0.00000 0.00010 -0.00022 -0.00011 1.90128 A23 1.91168 -0.00003 -0.00014 -0.00003 -0.00017 1.91151 A24 1.93410 0.00001 0.00004 0.00004 0.00009 1.93419 A25 1.93281 0.00001 0.00006 -0.00014 -0.00008 1.93273 A26 1.93236 0.00002 0.00006 -0.00011 -0.00005 1.93231 A27 1.92600 -0.00002 -0.00006 0.00007 0.00001 1.92601 A28 1.88241 -0.00001 -0.00005 0.00013 0.00007 1.88248 A29 1.89937 0.00001 -0.00002 0.00007 0.00005 1.89942 A30 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A31 1.91830 0.00002 0.00003 0.00005 0.00008 1.91838 A32 1.90824 -0.00003 -0.00003 -0.00003 -0.00007 1.90818 A33 1.94367 -0.00001 0.00006 -0.00025 -0.00019 1.94348 A34 1.90639 0.00001 -0.00009 0.00030 0.00021 1.90660 A35 1.90592 0.00000 0.00009 -0.00026 -0.00017 1.90576 A36 1.88065 0.00001 -0.00007 0.00020 0.00014 1.88079 A37 1.98141 0.00014 -0.00005 0.00032 0.00027 1.98168 A38 1.89810 0.00000 0.00002 -0.00010 -0.00009 1.89801 D1 3.00503 0.00003 0.00027 -0.00072 -0.00045 3.00458 D2 -1.02049 -0.00005 0.00050 -0.00190 -0.00140 -1.02189 D3 1.05991 0.00003 0.00053 -0.00128 -0.00075 1.05917 D4 0.89799 0.00003 0.00024 -0.00069 -0.00045 0.89754 D5 -3.12753 -0.00005 0.00047 -0.00187 -0.00140 -3.12893 D6 -1.04713 0.00002 0.00050 -0.00124 -0.00075 -1.04787 D7 -1.19416 0.00002 0.00030 -0.00095 -0.00065 -1.19481 D8 1.06351 -0.00006 0.00053 -0.00212 -0.00159 1.06191 D9 -3.13928 0.00002 0.00056 -0.00150 -0.00094 -3.14022 D10 -1.04674 0.00001 0.00017 -0.00148 -0.00131 -1.04805 D11 0.96438 0.00003 0.00017 -0.00129 -0.00112 0.96326 D12 3.09604 -0.00001 0.00009 -0.00176 -0.00167 3.09436 D13 3.00767 0.00001 -0.00017 -0.00037 -0.00055 3.00712 D14 -1.26440 0.00003 -0.00017 -0.00018 -0.00036 -1.26476 D15 0.86726 -0.00001 -0.00025 -0.00066 -0.00091 0.86634 D16 0.95529 -0.00004 -0.00011 -0.00104 -0.00115 0.95414 D17 2.96640 -0.00002 -0.00011 -0.00085 -0.00096 2.96544 D18 -1.18512 -0.00006 -0.00019 -0.00133 -0.00152 -1.18664 D19 0.91785 -0.00001 0.00054 -0.00200 -0.00146 0.91640 D20 -1.17456 -0.00002 0.00065 -0.00237 -0.00172 -1.17628 D21 3.03234 -0.00001 0.00072 -0.00245 -0.00173 3.03060 D22 3.13729 0.00000 0.00085 -0.00303 -0.00218 3.13511 D23 1.04488 -0.00001 0.00096 -0.00341 -0.00245 1.04243 D24 -1.03141 0.00000 0.00103 -0.00349 -0.00246 -1.03387 D25 -1.15365 0.00000 0.00066 -0.00245 -0.00179 -1.15544 D26 3.03712 0.00000 0.00077 -0.00282 -0.00205 3.03507 D27 0.96083 0.00000 0.00084 -0.00290 -0.00206 0.95876 D28 -1.11510 0.00003 0.00291 0.00152 0.00443 -1.11067 D29 3.12850 -0.00001 0.00296 0.00142 0.00437 3.13288 D30 1.00031 0.00008 0.00303 0.00156 0.00459 1.00490 D31 0.64440 0.00001 0.00052 0.00120 0.00172 0.64612 D32 2.74353 0.00002 0.00070 0.00089 0.00159 2.74512 D33 -1.42307 0.00005 0.00075 0.00108 0.00184 -1.42123 D34 -1.48095 -0.00001 0.00040 0.00105 0.00145 -1.47951 D35 0.61818 0.00000 0.00058 0.00074 0.00131 0.61949 D36 2.73477 0.00003 0.00062 0.00094 0.00156 2.73633 D37 2.78129 -0.00002 0.00042 0.00077 0.00119 2.78248 D38 -1.40277 -0.00001 0.00060 0.00046 0.00106 -1.40171 D39 0.71382 0.00002 0.00065 0.00065 0.00130 0.71512 D40 -1.11703 0.00001 -0.00002 -0.00007 -0.00009 -1.11712 D41 3.07898 0.00000 -0.00003 -0.00006 -0.00010 3.07889 D42 0.98722 0.00001 -0.00004 -0.00003 -0.00007 0.98716 D43 0.98376 0.00001 0.00010 -0.00026 -0.00017 0.98359 D44 -1.10341 0.00001 0.00008 -0.00025 -0.00018 -1.10359 D45 3.08801 0.00001 0.00007 -0.00022 -0.00015 3.08786 D46 3.08813 -0.00002 0.00002 -0.00041 -0.00039 3.08774 D47 1.00095 -0.00002 0.00000 -0.00040 -0.00040 1.00055 D48 -1.09081 -0.00002 0.00000 -0.00037 -0.00037 -1.09118 D49 3.11764 -0.00004 0.00044 -0.00245 -0.00201 3.11563 D50 1.05503 -0.00001 0.00059 -0.00258 -0.00199 1.05304 D51 -1.04322 0.00000 0.00053 -0.00232 -0.00180 -1.04501 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008315 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-7.261826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.885730 0.195243 -1.123187 2 6 0 -1.868232 0.064350 -1.486543 3 1 0 -1.794847 -0.898349 -1.992364 4 1 0 -1.651882 0.852924 -2.206730 5 6 0 -0.884255 0.148905 -0.331881 6 6 0 0.522276 -0.223815 -0.793131 7 1 0 0.478804 -1.246965 -1.171069 8 1 0 0.789898 0.416955 -1.635716 9 6 0 1.637647 -0.125358 0.240493 10 1 0 1.251098 -0.440492 1.216350 11 6 0 2.817070 -1.009945 -0.132142 12 1 0 2.528077 -2.061179 -0.126701 13 1 0 3.634418 -0.883825 0.580096 14 1 0 3.186275 -0.751421 -1.125625 15 6 0 -0.984193 1.476255 0.395871 16 1 0 -2.016910 1.665379 0.681748 17 1 0 -0.641912 2.274163 -0.261135 18 1 0 -0.359126 1.488052 1.285539 19 8 0 -1.211895 -0.940159 0.621743 20 8 0 -2.386330 -0.821930 1.159612 21 8 0 2.030497 1.242329 0.303247 22 1 0 2.716591 1.335400 0.964555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088330 0.000000 3 H 1.772410 1.089967 0.000000 4 H 1.768895 1.089645 1.770127 0.000000 5 C 2.152722 1.519410 2.164052 2.144750 0.000000 6 C 3.449500 2.505672 2.694850 2.807952 1.526435 7 H 3.660922 2.706964 2.442447 3.165747 2.123823 8 H 3.717807 2.685562 2.922008 2.545274 2.138837 9 C 4.735329 3.912778 4.167154 4.215084 2.600543 10 H 4.794887 4.158211 4.447837 4.670942 2.702618 11 C 5.912409 4.994054 4.974199 5.267422 3.883637 12 H 5.949263 5.068982 4.849798 5.503687 4.070698 13 H 6.824800 5.953923 6.007885 6.223155 4.724049 14 H 6.145359 5.132621 5.058103 5.210612 4.243800 15 C 2.750340 2.513660 3.464039 2.758239 1.517059 16 H 2.484742 2.699424 3.711185 3.022687 2.147101 17 H 3.178012 2.808694 3.793579 2.612528 2.140200 18 H 3.722505 3.462481 4.301262 3.777638 2.164514 19 O 2.671262 2.425837 2.678644 3.377720 1.484186 20 O 2.548571 2.838319 3.207903 3.831032 2.328798 21 O 5.224978 4.448717 4.948292 4.473426 3.177223 22 H 6.086429 5.352014 5.838328 5.419722 4.006820 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091859 1.755365 0.000000 9 C 1.523852 2.143228 2.129070 0.000000 10 H 2.148521 2.635642 3.013669 1.095914 0.000000 11 C 2.514157 2.569637 2.899345 1.520655 2.143589 12 H 2.800584 2.439911 3.382239 2.162198 2.461927 13 H 3.465082 3.627168 3.833163 2.162798 2.506307 14 H 2.736021 2.752822 2.714391 2.157889 3.053922 15 C 2.563867 3.465774 2.897733 3.076255 3.056735 16 H 3.491674 4.259492 3.848035 4.093559 3.924330 17 H 2.806822 3.805566 2.718231 3.347495 3.624335 18 H 2.833413 3.770593 3.316811 2.771699 2.513343 19 O 2.349972 2.483299 3.308331 2.988167 2.582549 20 O 3.554003 3.717758 4.408755 4.185974 3.657813 21 O 2.371994 3.282979 2.445385 1.424373 2.067150 22 H 3.214907 4.029540 3.364089 1.955044 2.316217 11 12 13 14 15 11 C 0.000000 12 H 1.090248 0.000000 13 H 1.091442 1.763439 0.000000 14 H 1.090943 1.773849 1.768572 0.000000 15 C 4.572700 5.012241 5.189940 4.966920 0.000000 16 H 5.584545 5.932768 6.200506 6.015036 1.088117 17 H 4.771432 5.372346 5.382152 4.955455 1.088793 18 H 4.282292 4.788257 4.698068 4.837233 1.087362 19 O 4.099485 3.975455 4.846819 4.736330 2.437606 20 O 5.364639 5.228932 6.048890 6.023388 2.798382 21 O 2.425077 3.368325 2.677636 2.711557 3.025170 22 H 2.591038 3.572552 2.432112 2.990699 3.746871 16 17 18 19 20 16 H 0.000000 17 H 1.774898 0.000000 18 H 1.773205 1.757879 0.000000 19 O 2.727724 3.381748 2.657828 0.000000 20 O 2.559596 3.827180 3.075944 1.297142 0.000000 21 O 4.087020 2.919757 2.595298 3.921454 4.950039 22 H 4.753408 3.696368 3.096186 4.552877 5.543637 21 22 21 O 0.000000 22 H 0.957452 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.883806 0.297654 1.098679 2 6 0 1.867414 0.177312 1.468719 3 1 0 1.804304 -0.753983 2.031510 4 1 0 1.641295 1.005277 2.140037 5 6 0 0.883940 0.181070 0.310544 6 6 0 -0.518845 -0.179173 0.792646 7 1 0 -0.464268 -1.177173 1.231486 8 1 0 -0.794710 0.508047 1.595007 9 6 0 -1.634008 -0.155750 -0.245616 10 1 0 -1.242744 -0.524612 -1.200539 11 6 0 -2.803807 -1.029651 0.178950 12 1 0 -2.502943 -2.075960 0.236925 13 1 0 -3.621667 -0.955898 -0.540016 14 1 0 -3.177110 -0.716037 1.154884 15 6 0 0.969747 1.463282 -0.495704 16 1 0 2.000605 1.646580 -0.791901 17 1 0 0.617676 2.295334 0.111920 18 1 0 0.345661 1.414437 -1.384799 19 8 0 1.225020 -0.959601 -0.575650 20 8 0 2.398692 -0.860617 -1.119041 21 8 0 -2.042216 1.201136 -0.390758 22 1 0 -2.728519 1.246456 -1.056828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5675433 0.9710615 0.9281862 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.7587727248 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.7440870006 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000076 -0.000209 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050387761 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020694 -0.000003264 -0.000027305 2 6 -0.000033416 -0.000032936 -0.000019348 3 1 -0.000006166 0.000035776 0.000010296 4 1 -0.000002700 -0.000027607 0.000026745 5 6 -0.000033481 0.000028486 -0.000057260 6 6 -0.000004646 -0.000019517 0.000047819 7 1 0.000017519 0.000033450 0.000017766 8 1 -0.000006618 -0.000015586 0.000023851 9 6 -0.000030171 -0.000080209 -0.000051715 10 1 0.000009537 0.000028832 -0.000021006 11 6 0.000034382 -0.000009919 0.000003813 12 1 0.000020842 0.000026417 0.000000690 13 1 -0.000013973 -0.000014845 -0.000023901 14 1 -0.000019238 -0.000001931 0.000038199 15 6 -0.000014468 -0.000003059 0.000065484 16 1 0.000028414 0.000003759 -0.000014602 17 1 -0.000010129 -0.000025574 0.000022777 18 1 -0.000019400 0.000012110 -0.000031032 19 8 -0.000057691 0.000025568 0.000016327 20 8 0.000101654 0.000007247 -0.000047000 21 8 0.000107505 0.000033709 0.000078250 22 1 -0.000088449 -0.000000905 -0.000058848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107505 RMS 0.000036731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000110454 RMS 0.000023070 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.50D-07 DEPred=-7.26D-07 R= 7.57D-01 Trust test= 7.57D-01 RLast= 1.23D-02 DXMaxT set to 4.36D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00248 0.00282 0.00363 0.00390 0.00437 Eigenvalues --- 0.00698 0.01001 0.03337 0.04027 0.04397 Eigenvalues --- 0.04805 0.05193 0.05518 0.05585 0.05604 Eigenvalues --- 0.05619 0.05741 0.05786 0.06393 0.07364 Eigenvalues --- 0.08515 0.09026 0.12789 0.15652 0.15836 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16060 0.16567 0.16733 0.17173 Eigenvalues --- 0.18381 0.20037 0.24823 0.26416 0.28643 Eigenvalues --- 0.29440 0.29707 0.30364 0.31620 0.33666 Eigenvalues --- 0.33911 0.34005 0.34035 0.34042 0.34112 Eigenvalues --- 0.34157 0.34213 0.34306 0.34540 0.34888 Eigenvalues --- 0.35146 0.35920 0.39586 0.54132 0.54939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00932038D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81874 0.13075 0.02973 0.01809 0.00269 Iteration 1 RMS(Cart)= 0.00037746 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00003 -0.00001 -0.00005 -0.00007 2.05658 R2 2.05974 -0.00004 -0.00001 -0.00008 -0.00010 2.05964 R3 2.05913 -0.00004 -0.00001 -0.00009 -0.00010 2.05903 R4 2.87127 0.00002 0.00000 0.00005 0.00005 2.87132 R5 2.88454 0.00002 0.00001 0.00002 0.00003 2.88457 R6 2.86683 0.00001 -0.00001 0.00004 0.00004 2.86686 R7 2.80470 -0.00005 0.00009 -0.00028 -0.00019 2.80451 R8 2.06280 -0.00004 -0.00001 -0.00008 -0.00010 2.06271 R9 2.06332 -0.00003 -0.00001 -0.00007 -0.00008 2.06323 R10 2.87966 -0.00002 -0.00002 -0.00002 -0.00004 2.87962 R11 2.07098 -0.00003 0.00001 -0.00010 -0.00009 2.07089 R12 2.87362 0.00002 0.00001 0.00003 0.00003 2.87366 R13 2.69167 0.00004 0.00002 0.00003 0.00005 2.69173 R14 2.06027 -0.00003 -0.00001 -0.00007 -0.00008 2.06019 R15 2.06253 -0.00003 -0.00001 -0.00006 -0.00007 2.06245 R16 2.06158 -0.00004 -0.00001 -0.00010 -0.00011 2.06147 R17 2.05624 -0.00003 -0.00001 -0.00008 -0.00009 2.05615 R18 2.05752 -0.00004 0.00000 -0.00010 -0.00010 2.05742 R19 2.05482 -0.00004 -0.00002 -0.00006 -0.00008 2.05473 R20 2.45124 -0.00011 -0.00017 0.00007 -0.00010 2.45114 R21 1.80932 -0.00010 -0.00003 -0.00014 -0.00017 1.80915 A1 1.90087 -0.00001 -0.00003 0.00002 -0.00001 1.90086 A2 1.89574 -0.00001 -0.00001 -0.00003 -0.00004 1.89570 A3 1.92308 0.00003 0.00010 0.00000 0.00010 1.92318 A4 1.89558 0.00000 -0.00003 -0.00001 -0.00003 1.89555 A5 1.93715 0.00001 -0.00003 0.00011 0.00008 1.93723 A6 1.91072 -0.00001 -0.00001 -0.00008 -0.00009 1.91063 A7 1.93212 0.00000 0.00002 0.00006 0.00009 1.93221 A8 1.95043 0.00001 0.00007 0.00006 0.00013 1.95057 A9 1.88019 0.00001 -0.00002 -0.00001 -0.00003 1.88016 A10 2.00347 0.00001 0.00007 -0.00002 0.00005 2.00352 A11 1.79097 -0.00002 -0.00006 -0.00014 -0.00021 1.79076 A12 1.89573 -0.00001 -0.00011 0.00004 -0.00007 1.89566 A13 1.87213 -0.00001 -0.00001 0.00003 0.00002 1.87215 A14 1.89204 -0.00002 0.00002 -0.00007 -0.00005 1.89199 A15 2.04172 0.00007 0.00006 0.00017 0.00023 2.04194 A16 1.86779 0.00001 -0.00003 0.00001 -0.00002 1.86777 A17 1.90134 -0.00003 -0.00005 -0.00010 -0.00014 1.90119 A18 1.88191 -0.00002 0.00000 -0.00005 -0.00005 1.88186 A19 1.90418 -0.00001 -0.00001 -0.00004 -0.00004 1.90414 A20 1.94324 0.00001 0.00003 0.00009 0.00012 1.94336 A21 1.86899 0.00001 -0.00002 0.00010 0.00007 1.86907 A22 1.90128 0.00001 0.00004 0.00002 0.00006 1.90134 A23 1.91151 -0.00001 -0.00003 -0.00015 -0.00018 1.91133 A24 1.93419 -0.00001 -0.00001 -0.00002 -0.00003 1.93416 A25 1.93273 0.00002 0.00003 0.00004 0.00008 1.93281 A26 1.93231 0.00002 0.00004 0.00009 0.00012 1.93244 A27 1.92601 -0.00002 -0.00003 -0.00009 -0.00012 1.92589 A28 1.88248 -0.00002 -0.00003 -0.00002 -0.00005 1.88244 A29 1.89942 0.00000 -0.00001 0.00000 -0.00001 1.89941 A30 1.88962 0.00000 0.00000 -0.00003 -0.00002 1.88959 A31 1.91838 0.00001 -0.00001 0.00009 0.00007 1.91846 A32 1.90818 -0.00001 0.00000 -0.00007 -0.00007 1.90811 A33 1.94348 0.00002 0.00005 0.00002 0.00007 1.94356 A34 1.90660 -0.00001 -0.00006 0.00003 -0.00003 1.90656 A35 1.90576 0.00000 0.00007 -0.00006 0.00000 1.90576 A36 1.88079 -0.00001 -0.00005 -0.00001 -0.00005 1.88074 A37 1.98168 -0.00004 0.00001 -0.00009 -0.00007 1.98160 A38 1.89801 0.00001 0.00004 0.00001 0.00005 1.89806 D1 3.00458 -0.00001 0.00024 -0.00036 -0.00012 3.00446 D2 -1.02189 0.00001 0.00042 -0.00029 0.00013 -1.02176 D3 1.05917 0.00001 0.00032 -0.00022 0.00010 1.05926 D4 0.89754 -0.00002 0.00023 -0.00045 -0.00022 0.89732 D5 -3.12893 0.00001 0.00041 -0.00038 0.00003 -3.12890 D6 -1.04787 0.00000 0.00030 -0.00031 0.00000 -1.04788 D7 -1.19481 -0.00001 0.00028 -0.00045 -0.00017 -1.19497 D8 1.06191 0.00001 0.00047 -0.00038 0.00008 1.06200 D9 -3.14022 0.00000 0.00036 -0.00031 0.00005 -3.14017 D10 -1.04805 0.00001 0.00015 0.00021 0.00036 -1.04768 D11 0.96326 0.00000 0.00011 0.00021 0.00032 0.96358 D12 3.09436 0.00001 0.00018 0.00020 0.00038 3.09474 D13 3.00712 -0.00001 -0.00004 0.00009 0.00006 3.00718 D14 -1.26476 -0.00002 -0.00007 0.00009 0.00002 -1.26474 D15 0.86634 -0.00001 -0.00001 0.00008 0.00008 0.86642 D16 0.95414 0.00001 0.00010 0.00015 0.00025 0.95439 D17 2.96544 0.00000 0.00007 0.00015 0.00022 2.96566 D18 -1.18664 0.00001 0.00013 0.00014 0.00027 -1.18637 D19 0.91640 -0.00001 0.00043 -0.00105 -0.00061 0.91578 D20 -1.17628 0.00000 0.00052 -0.00110 -0.00058 -1.17686 D21 3.03060 0.00000 0.00054 -0.00106 -0.00052 3.03009 D22 3.13511 0.00001 0.00059 -0.00093 -0.00033 3.13478 D23 1.04243 0.00001 0.00068 -0.00098 -0.00030 1.04213 D24 -1.03387 0.00002 0.00070 -0.00093 -0.00023 -1.03410 D25 -1.15544 -0.00001 0.00048 -0.00109 -0.00061 -1.15605 D26 3.03507 -0.00001 0.00057 -0.00114 -0.00057 3.03449 D27 0.95876 0.00000 0.00059 -0.00110 -0.00051 0.95826 D28 -1.11067 -0.00001 -0.00061 -0.00043 -0.00104 -1.11171 D29 3.13288 -0.00001 -0.00060 -0.00043 -0.00103 3.13185 D30 1.00490 -0.00001 -0.00060 -0.00035 -0.00094 1.00396 D31 0.64612 -0.00001 -0.00017 0.00001 -0.00016 0.64597 D32 2.74512 0.00000 -0.00011 0.00007 -0.00004 2.74508 D33 -1.42123 0.00000 -0.00011 0.00016 0.00004 -1.42119 D34 -1.47951 -0.00002 -0.00016 -0.00007 -0.00023 -1.47973 D35 0.61949 0.00000 -0.00010 -0.00001 -0.00011 0.61938 D36 2.73633 -0.00001 -0.00011 0.00008 -0.00003 2.73630 D37 2.78248 0.00000 -0.00010 0.00000 -0.00010 2.78237 D38 -1.40171 0.00001 -0.00004 0.00006 0.00002 -1.40170 D39 0.71512 0.00001 -0.00005 0.00014 0.00010 0.71522 D40 -1.11712 0.00001 0.00002 -0.00001 0.00001 -1.11711 D41 3.07889 0.00000 0.00001 -0.00007 -0.00006 3.07883 D42 0.98716 0.00000 0.00001 -0.00004 -0.00003 0.98712 D43 0.98359 0.00001 0.00006 0.00001 0.00007 0.98366 D44 -1.10359 0.00000 0.00005 -0.00005 0.00000 -1.10359 D45 3.08786 0.00000 0.00004 -0.00002 0.00002 3.08789 D46 3.08774 -0.00001 0.00004 -0.00018 -0.00014 3.08759 D47 1.00055 -0.00001 0.00003 -0.00024 -0.00021 1.00034 D48 -1.09118 -0.00001 0.00002 -0.00021 -0.00018 -1.09136 D49 3.11563 -0.00002 0.00046 -0.00153 -0.00106 3.11456 D50 1.05304 -0.00001 0.00050 -0.00145 -0.00096 1.05209 D51 -1.04501 0.00000 0.00048 -0.00137 -0.00089 -1.04590 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001511 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.144909D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5194 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5171 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4842 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5239 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5207 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4244 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0914 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0909 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0874 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2971 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9575 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.9117 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6178 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1845 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.609 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9907 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4763 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7022 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7516 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.7271 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.7904 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.6148 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.6176 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2651 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4056 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9817 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 107.0164 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9386 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8255 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1014 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.3396 -DE/DX = 0.0 ! ! A21 A(6,9,21) 107.0854 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.9352 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.5215 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8207 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7374 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7135 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3524 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8584 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.829 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.2671 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9152 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.3305 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.3534 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.2399 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1919 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7613 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5418 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.748 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 172.1495 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -58.5498 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 60.6857 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 51.4251 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -179.2743 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -60.0388 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -68.4574 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 60.8432 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -179.9212 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.0486 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 55.1907 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.2939 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 172.2954 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -72.4654 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 49.6379 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.668 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 169.9072 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -67.9895 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 52.5057 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -67.3959 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 173.6407 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 179.6285 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.7269 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -59.2365 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -66.2018 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 173.8965 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 54.9332 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.6367 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.5006 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.5767 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 37.0201 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 157.2838 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -81.4305 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -84.7694 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 35.4942 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 156.78 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 159.4242 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -80.3122 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 40.9736 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -64.006 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 176.4073 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 56.5599 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 56.3556 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -63.231 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.9215 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 176.9142 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 57.3276 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -62.5199 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 178.5123 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 60.3349 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -59.8749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.885730 0.195243 -1.123187 2 6 0 -1.868232 0.064350 -1.486543 3 1 0 -1.794847 -0.898349 -1.992364 4 1 0 -1.651882 0.852924 -2.206730 5 6 0 -0.884255 0.148905 -0.331881 6 6 0 0.522276 -0.223815 -0.793131 7 1 0 0.478804 -1.246965 -1.171069 8 1 0 0.789898 0.416955 -1.635716 9 6 0 1.637647 -0.125358 0.240493 10 1 0 1.251098 -0.440492 1.216350 11 6 0 2.817070 -1.009945 -0.132142 12 1 0 2.528077 -2.061179 -0.126701 13 1 0 3.634418 -0.883825 0.580096 14 1 0 3.186275 -0.751421 -1.125625 15 6 0 -0.984193 1.476255 0.395871 16 1 0 -2.016910 1.665379 0.681748 17 1 0 -0.641912 2.274163 -0.261135 18 1 0 -0.359126 1.488052 1.285539 19 8 0 -1.211895 -0.940159 0.621743 20 8 0 -2.386330 -0.821930 1.159612 21 8 0 2.030497 1.242329 0.303247 22 1 0 2.716591 1.335400 0.964555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088330 0.000000 3 H 1.772410 1.089967 0.000000 4 H 1.768895 1.089645 1.770127 0.000000 5 C 2.152722 1.519410 2.164052 2.144750 0.000000 6 C 3.449500 2.505672 2.694850 2.807952 1.526435 7 H 3.660922 2.706964 2.442447 3.165747 2.123823 8 H 3.717807 2.685562 2.922008 2.545274 2.138837 9 C 4.735329 3.912778 4.167154 4.215084 2.600543 10 H 4.794887 4.158211 4.447837 4.670942 2.702618 11 C 5.912409 4.994054 4.974199 5.267422 3.883637 12 H 5.949263 5.068982 4.849798 5.503687 4.070698 13 H 6.824800 5.953923 6.007885 6.223155 4.724049 14 H 6.145359 5.132621 5.058103 5.210612 4.243800 15 C 2.750340 2.513660 3.464039 2.758239 1.517059 16 H 2.484742 2.699424 3.711185 3.022687 2.147101 17 H 3.178012 2.808694 3.793579 2.612528 2.140200 18 H 3.722505 3.462481 4.301262 3.777638 2.164514 19 O 2.671262 2.425837 2.678644 3.377720 1.484186 20 O 2.548571 2.838319 3.207903 3.831032 2.328798 21 O 5.224978 4.448717 4.948292 4.473426 3.177223 22 H 6.086429 5.352014 5.838328 5.419722 4.006820 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091859 1.755365 0.000000 9 C 1.523852 2.143228 2.129070 0.000000 10 H 2.148521 2.635642 3.013669 1.095914 0.000000 11 C 2.514157 2.569637 2.899345 1.520655 2.143589 12 H 2.800584 2.439911 3.382239 2.162198 2.461927 13 H 3.465082 3.627168 3.833163 2.162798 2.506307 14 H 2.736021 2.752822 2.714391 2.157889 3.053922 15 C 2.563867 3.465774 2.897733 3.076255 3.056735 16 H 3.491674 4.259492 3.848035 4.093559 3.924330 17 H 2.806822 3.805566 2.718231 3.347495 3.624335 18 H 2.833413 3.770593 3.316811 2.771699 2.513343 19 O 2.349972 2.483299 3.308331 2.988167 2.582549 20 O 3.554003 3.717758 4.408755 4.185974 3.657813 21 O 2.371994 3.282979 2.445385 1.424373 2.067150 22 H 3.214907 4.029540 3.364089 1.955044 2.316217 11 12 13 14 15 11 C 0.000000 12 H 1.090248 0.000000 13 H 1.091442 1.763439 0.000000 14 H 1.090943 1.773849 1.768572 0.000000 15 C 4.572700 5.012241 5.189940 4.966920 0.000000 16 H 5.584545 5.932768 6.200506 6.015036 1.088117 17 H 4.771432 5.372346 5.382152 4.955455 1.088793 18 H 4.282292 4.788257 4.698068 4.837233 1.087362 19 O 4.099485 3.975455 4.846819 4.736330 2.437606 20 O 5.364639 5.228932 6.048890 6.023388 2.798382 21 O 2.425077 3.368325 2.677636 2.711557 3.025170 22 H 2.591038 3.572552 2.432112 2.990699 3.746871 16 17 18 19 20 16 H 0.000000 17 H 1.774898 0.000000 18 H 1.773205 1.757879 0.000000 19 O 2.727724 3.381748 2.657828 0.000000 20 O 2.559596 3.827180 3.075944 1.297142 0.000000 21 O 4.087020 2.919757 2.595298 3.921454 4.950039 22 H 4.753408 3.696368 3.096186 4.552877 5.543637 21 22 21 O 0.000000 22 H 0.957452 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.883806 0.297654 1.098679 2 6 0 1.867414 0.177312 1.468719 3 1 0 1.804304 -0.753983 2.031510 4 1 0 1.641295 1.005277 2.140037 5 6 0 0.883940 0.181070 0.310544 6 6 0 -0.518845 -0.179173 0.792646 7 1 0 -0.464268 -1.177173 1.231486 8 1 0 -0.794710 0.508047 1.595007 9 6 0 -1.634008 -0.155750 -0.245616 10 1 0 -1.242744 -0.524612 -1.200539 11 6 0 -2.803807 -1.029651 0.178950 12 1 0 -2.502943 -2.075960 0.236925 13 1 0 -3.621667 -0.955898 -0.540016 14 1 0 -3.177110 -0.716037 1.154884 15 6 0 0.969747 1.463282 -0.495704 16 1 0 2.000605 1.646580 -0.791901 17 1 0 0.617676 2.295334 0.111920 18 1 0 0.345661 1.414437 -1.384799 19 8 0 1.225020 -0.959601 -0.575650 20 8 0 2.398692 -0.860617 -1.119041 21 8 0 -2.042216 1.201136 -0.390758 22 1 0 -2.728519 1.246456 -1.056828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5675433 0.9710615 0.9281862 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36282 -19.31357 -19.25908 -10.35981 -10.34608 Alpha occ. eigenvalues -- -10.29341 -10.28283 -10.28278 -10.27557 -1.29916 Alpha occ. eigenvalues -- -1.13539 -0.99085 -0.89097 -0.86709 -0.80083 Alpha occ. eigenvalues -- -0.79769 -0.70587 -0.66755 -0.62038 -0.59819 Alpha occ. eigenvalues -- -0.59102 -0.58359 -0.54269 -0.53462 -0.50924 Alpha occ. eigenvalues -- -0.50310 -0.48731 -0.47698 -0.47205 -0.46573 Alpha occ. eigenvalues -- -0.45874 -0.44431 -0.42755 -0.40799 -0.36865 Alpha occ. eigenvalues -- -0.35699 -0.35406 Alpha virt. eigenvalues -- 0.02715 0.03368 0.03730 0.04368 0.05173 Alpha virt. eigenvalues -- 0.05230 0.05569 0.06032 0.07092 0.07452 Alpha virt. eigenvalues -- 0.07650 0.08174 0.09125 0.09695 0.10269 Alpha virt. eigenvalues -- 0.11210 0.11600 0.11916 0.12677 0.12738 Alpha virt. eigenvalues -- 0.13281 0.13417 0.13787 0.14022 0.14575 Alpha virt. eigenvalues -- 0.14658 0.15170 0.15474 0.15945 0.17007 Alpha virt. eigenvalues -- 0.17569 0.17784 0.18679 0.19100 0.19528 Alpha virt. eigenvalues -- 0.19908 0.20417 0.20568 0.21181 0.21411 Alpha virt. eigenvalues -- 0.21979 0.22453 0.22869 0.23557 0.24075 Alpha virt. eigenvalues -- 0.24232 0.24470 0.25611 0.26235 0.26360 Alpha virt. eigenvalues -- 0.26918 0.27325 0.27991 0.28292 0.28987 Alpha virt. eigenvalues -- 0.29120 0.29835 0.30650 0.30765 0.31712 Alpha virt. eigenvalues -- 0.32006 0.32462 0.32810 0.33527 0.33925 Alpha virt. eigenvalues -- 0.34349 0.35021 0.35300 0.35447 0.36029 Alpha virt. eigenvalues -- 0.36345 0.36977 0.37347 0.37885 0.38284 Alpha virt. eigenvalues -- 0.38791 0.38896 0.39634 0.39762 0.40168 Alpha virt. eigenvalues -- 0.40238 0.40731 0.41405 0.41454 0.41635 Alpha virt. eigenvalues -- 0.42241 0.42995 0.43291 0.43694 0.43818 Alpha virt. eigenvalues -- 0.44292 0.45287 0.45360 0.45932 0.46226 Alpha virt. eigenvalues -- 0.46855 0.47764 0.47864 0.48147 0.48712 Alpha virt. eigenvalues -- 0.49264 0.49743 0.50211 0.50263 0.50557 Alpha virt. eigenvalues -- 0.51026 0.51782 0.52442 0.53091 0.53986 Alpha virt. eigenvalues -- 0.54120 0.54762 0.55133 0.55665 0.55726 Alpha virt. eigenvalues -- 0.56013 0.56968 0.57232 0.57528 0.58853 Alpha virt. eigenvalues -- 0.59886 0.60439 0.60740 0.61351 0.61741 Alpha virt. eigenvalues -- 0.63040 0.63048 0.64083 0.64399 0.64907 Alpha virt. eigenvalues -- 0.65243 0.66341 0.67038 0.67198 0.68124 Alpha virt. eigenvalues -- 0.69394 0.70020 0.70483 0.71040 0.71688 Alpha virt. eigenvalues -- 0.72116 0.73111 0.73650 0.74114 0.74589 Alpha virt. eigenvalues -- 0.74928 0.76157 0.76198 0.77147 0.78072 Alpha virt. eigenvalues -- 0.78293 0.78931 0.79390 0.80619 0.81264 Alpha virt. eigenvalues -- 0.82000 0.82342 0.82895 0.83268 0.84125 Alpha virt. eigenvalues -- 0.84963 0.85139 0.85746 0.86019 0.86760 Alpha virt. eigenvalues -- 0.87633 0.87965 0.88569 0.88863 0.89328 Alpha virt. eigenvalues -- 0.90098 0.90492 0.91550 0.91976 0.92425 Alpha virt. eigenvalues -- 0.92607 0.92924 0.93444 0.94070 0.94450 Alpha virt. eigenvalues -- 0.95833 0.96215 0.96874 0.97487 0.97927 Alpha virt. eigenvalues -- 0.98568 0.99520 0.99995 1.00255 1.01020 Alpha virt. eigenvalues -- 1.02007 1.02186 1.03425 1.03549 1.04674 Alpha virt. eigenvalues -- 1.05174 1.05384 1.05764 1.06486 1.06715 Alpha virt. eigenvalues -- 1.07710 1.08131 1.09586 1.10160 1.10757 Alpha virt. eigenvalues -- 1.11454 1.11899 1.12164 1.13256 1.13671 Alpha virt. eigenvalues -- 1.13825 1.14858 1.15291 1.16019 1.16558 Alpha virt. eigenvalues -- 1.17497 1.17988 1.18851 1.19001 1.20184 Alpha virt. eigenvalues -- 1.21123 1.21248 1.22482 1.22948 1.24747 Alpha virt. eigenvalues -- 1.25056 1.25314 1.26011 1.27036 1.27942 Alpha virt. eigenvalues -- 1.28725 1.29501 1.30278 1.31470 1.31770 Alpha virt. eigenvalues -- 1.32595 1.33301 1.34056 1.34481 1.35337 Alpha virt. eigenvalues -- 1.35765 1.36918 1.37149 1.38356 1.39341 Alpha virt. eigenvalues -- 1.39372 1.41158 1.41495 1.41948 1.43341 Alpha virt. eigenvalues -- 1.43554 1.43927 1.44651 1.45039 1.46228 Alpha virt. eigenvalues -- 1.46778 1.47519 1.48645 1.48909 1.49503 Alpha virt. eigenvalues -- 1.50347 1.51429 1.51999 1.52388 1.53405 Alpha virt. eigenvalues -- 1.54109 1.54463 1.55255 1.56212 1.57236 Alpha virt. eigenvalues -- 1.57590 1.57977 1.59127 1.59759 1.60261 Alpha virt. eigenvalues -- 1.60643 1.61003 1.61670 1.61909 1.62094 Alpha virt. eigenvalues -- 1.63187 1.64354 1.65315 1.65932 1.66456 Alpha virt. eigenvalues -- 1.66671 1.67730 1.67984 1.68800 1.69908 Alpha virt. eigenvalues -- 1.70189 1.71644 1.71986 1.72701 1.73000 Alpha virt. eigenvalues -- 1.74199 1.74459 1.75107 1.76882 1.77334 Alpha virt. eigenvalues -- 1.78227 1.78944 1.79595 1.80205 1.80737 Alpha virt. eigenvalues -- 1.81035 1.81724 1.83112 1.83532 1.84410 Alpha virt. eigenvalues -- 1.85117 1.87116 1.87513 1.88708 1.88856 Alpha virt. eigenvalues -- 1.89487 1.90100 1.90839 1.91449 1.93186 Alpha virt. eigenvalues -- 1.93374 1.94474 1.95420 1.96312 1.96739 Alpha virt. eigenvalues -- 1.97602 1.99590 2.00399 2.01011 2.02050 Alpha virt. eigenvalues -- 2.02701 2.02843 2.04053 2.05396 2.06788 Alpha virt. eigenvalues -- 2.07715 2.08111 2.08957 2.09298 2.10447 Alpha virt. eigenvalues -- 2.11621 2.12359 2.14074 2.14421 2.15326 Alpha virt. eigenvalues -- 2.15787 2.16465 2.18088 2.19363 2.20029 Alpha virt. eigenvalues -- 2.20940 2.21877 2.22362 2.23695 2.24823 Alpha virt. eigenvalues -- 2.25549 2.26597 2.27029 2.28148 2.29943 Alpha virt. eigenvalues -- 2.30501 2.32380 2.33112 2.33479 2.34819 Alpha virt. eigenvalues -- 2.36258 2.37292 2.37963 2.39851 2.40737 Alpha virt. eigenvalues -- 2.42902 2.44639 2.45373 2.47889 2.48344 Alpha virt. eigenvalues -- 2.50025 2.51154 2.51928 2.53117 2.55033 Alpha virt. eigenvalues -- 2.56421 2.58084 2.59807 2.60093 2.61989 Alpha virt. eigenvalues -- 2.63667 2.65322 2.67938 2.69982 2.70179 Alpha virt. eigenvalues -- 2.71561 2.75315 2.76819 2.78970 2.80118 Alpha virt. eigenvalues -- 2.82046 2.83063 2.87288 2.87616 2.90554 Alpha virt. eigenvalues -- 2.93015 2.94194 2.96808 2.97320 3.00334 Alpha virt. eigenvalues -- 3.01842 3.02028 3.05157 3.06246 3.09841 Alpha virt. eigenvalues -- 3.10127 3.13430 3.15326 3.20664 3.21269 Alpha virt. eigenvalues -- 3.23757 3.25615 3.27410 3.27556 3.29208 Alpha virt. eigenvalues -- 3.31023 3.32443 3.34111 3.35933 3.37915 Alpha virt. eigenvalues -- 3.38681 3.39177 3.41431 3.42791 3.43911 Alpha virt. eigenvalues -- 3.44877 3.46053 3.46921 3.47797 3.48522 Alpha virt. eigenvalues -- 3.50471 3.51219 3.51597 3.53561 3.55056 Alpha virt. eigenvalues -- 3.55534 3.57181 3.57841 3.58705 3.59329 Alpha virt. eigenvalues -- 3.60123 3.60629 3.61329 3.62118 3.62447 Alpha virt. eigenvalues -- 3.65388 3.65743 3.67845 3.68578 3.70672 Alpha virt. eigenvalues -- 3.71119 3.72225 3.73391 3.74163 3.75312 Alpha virt. eigenvalues -- 3.75580 3.76688 3.77497 3.78682 3.80111 Alpha virt. eigenvalues -- 3.81865 3.84014 3.84385 3.84998 3.86826 Alpha virt. eigenvalues -- 3.87238 3.87927 3.90014 3.91458 3.92433 Alpha virt. eigenvalues -- 3.92934 3.94552 3.95455 3.96888 3.97789 Alpha virt. eigenvalues -- 3.99054 4.00008 4.00984 4.02906 4.03392 Alpha virt. eigenvalues -- 4.04654 4.04868 4.05628 4.06936 4.08319 Alpha virt. eigenvalues -- 4.09251 4.11104 4.12056 4.13182 4.14145 Alpha virt. eigenvalues -- 4.15006 4.16586 4.17771 4.18431 4.19668 Alpha virt. eigenvalues -- 4.20849 4.22989 4.23815 4.25706 4.27219 Alpha virt. eigenvalues -- 4.27961 4.31140 4.31986 4.32851 4.34459 Alpha virt. eigenvalues -- 4.35993 4.37201 4.39106 4.40618 4.41329 Alpha virt. eigenvalues -- 4.44062 4.45031 4.45604 4.47143 4.48207 Alpha virt. eigenvalues -- 4.49995 4.50391 4.53323 4.55103 4.55419 Alpha virt. eigenvalues -- 4.56358 4.58451 4.59014 4.60151 4.61056 Alpha virt. eigenvalues -- 4.62803 4.64072 4.65415 4.66598 4.67520 Alpha virt. eigenvalues -- 4.69147 4.70200 4.70822 4.72558 4.74741 Alpha virt. eigenvalues -- 4.75479 4.77331 4.78080 4.80468 4.81487 Alpha virt. eigenvalues -- 4.82294 4.84513 4.86262 4.87928 4.89306 Alpha virt. eigenvalues -- 4.89992 4.90111 4.93259 4.94105 4.96389 Alpha virt. eigenvalues -- 4.97118 4.99439 4.99708 5.01626 5.03367 Alpha virt. eigenvalues -- 5.04989 5.07345 5.08328 5.09644 5.11156 Alpha virt. eigenvalues -- 5.11686 5.12525 5.13623 5.14761 5.17120 Alpha virt. eigenvalues -- 5.17782 5.18731 5.19493 5.21534 5.22050 Alpha virt. eigenvalues -- 5.25690 5.26650 5.27535 5.27934 5.29898 Alpha virt. eigenvalues -- 5.30798 5.32031 5.33557 5.35964 5.38093 Alpha virt. eigenvalues -- 5.39075 5.41925 5.44260 5.45528 5.48033 Alpha virt. eigenvalues -- 5.48979 5.51259 5.53377 5.55329 5.56581 Alpha virt. eigenvalues -- 5.59359 5.60679 5.61440 5.62430 5.66538 Alpha virt. eigenvalues -- 5.69161 5.70080 5.77570 5.80037 5.81831 Alpha virt. eigenvalues -- 5.84431 5.85404 5.89500 5.90886 5.91800 Alpha virt. eigenvalues -- 5.92661 5.94769 5.95674 5.99268 6.00206 Alpha virt. eigenvalues -- 6.01487 6.06105 6.06834 6.07961 6.10568 Alpha virt. eigenvalues -- 6.12358 6.17466 6.26882 6.28932 6.29428 Alpha virt. eigenvalues -- 6.31964 6.42355 6.44593 6.45533 6.48985 Alpha virt. eigenvalues -- 6.52386 6.54008 6.58532 6.60578 6.62755 Alpha virt. eigenvalues -- 6.65198 6.66303 6.66592 6.67640 6.69431 Alpha virt. eigenvalues -- 6.72734 6.76038 6.79364 6.82770 6.84076 Alpha virt. eigenvalues -- 6.85059 6.95334 6.99626 7.02575 7.07030 Alpha virt. eigenvalues -- 7.08382 7.17518 7.19955 7.21501 7.23987 Alpha virt. eigenvalues -- 7.29617 7.31072 7.37288 7.43981 7.49065 Alpha virt. eigenvalues -- 7.51937 7.67390 7.84426 7.93071 8.03545 Alpha virt. eigenvalues -- 8.33735 8.41361 13.72329 15.85598 16.33258 Alpha virt. eigenvalues -- 17.57382 17.81329 17.94484 18.47173 18.61131 Alpha virt. eigenvalues -- 19.77067 Beta occ. eigenvalues -- -19.35375 -19.29687 -19.25907 -10.36015 -10.34606 Beta occ. eigenvalues -- -10.29342 -10.28283 -10.28257 -10.27540 -1.27042 Beta occ. eigenvalues -- -1.13535 -0.97047 -0.87980 -0.85657 -0.79960 Beta occ. eigenvalues -- -0.79706 -0.70440 -0.65775 -0.61950 -0.59214 Beta occ. eigenvalues -- -0.57450 -0.55370 -0.53276 -0.52767 -0.50340 Beta occ. eigenvalues -- -0.49405 -0.48377 -0.47444 -0.46587 -0.45947 Beta occ. eigenvalues -- -0.45667 -0.43830 -0.42238 -0.40349 -0.36776 Beta occ. eigenvalues -- -0.33798 Beta virt. eigenvalues -- -0.02271 0.02716 0.03384 0.03753 0.04378 Beta virt. eigenvalues -- 0.05198 0.05246 0.05588 0.06071 0.07136 Beta virt. eigenvalues -- 0.07464 0.07668 0.08178 0.09158 0.09725 Beta virt. eigenvalues -- 0.10287 0.11226 0.11684 0.11941 0.12727 Beta virt. eigenvalues -- 0.12809 0.13337 0.13444 0.13807 0.14184 Beta virt. eigenvalues -- 0.14634 0.14688 0.15204 0.15483 0.15958 Beta virt. eigenvalues -- 0.17038 0.17611 0.17800 0.18772 0.19227 Beta virt. eigenvalues -- 0.19645 0.20108 0.20486 0.20596 0.21296 Beta virt. eigenvalues -- 0.21514 0.22239 0.22465 0.22892 0.23621 Beta virt. eigenvalues -- 0.24169 0.24348 0.24685 0.25753 0.26364 Beta virt. eigenvalues -- 0.26610 0.26942 0.27367 0.28068 0.28408 Beta virt. eigenvalues -- 0.29056 0.29268 0.30165 0.30734 0.31107 Beta virt. eigenvalues -- 0.31798 0.32042 0.32515 0.32938 0.33549 Beta virt. eigenvalues -- 0.33941 0.34370 0.35050 0.35335 0.35509 Beta virt. eigenvalues -- 0.36068 0.36372 0.36987 0.37382 0.37902 Beta virt. eigenvalues -- 0.38334 0.38798 0.38935 0.39679 0.39776 Beta virt. eigenvalues -- 0.40167 0.40278 0.40768 0.41429 0.41473 Beta virt. eigenvalues -- 0.41673 0.42299 0.43025 0.43312 0.43729 Beta virt. eigenvalues -- 0.43874 0.44314 0.45309 0.45378 0.45982 Beta virt. eigenvalues -- 0.46246 0.46908 0.47784 0.47902 0.48148 Beta virt. eigenvalues -- 0.48726 0.49301 0.49756 0.50247 0.50330 Beta virt. eigenvalues -- 0.50589 0.51061 0.51797 0.52480 0.53103 Beta virt. eigenvalues -- 0.54020 0.54233 0.54790 0.55147 0.55699 Beta virt. eigenvalues -- 0.55740 0.56024 0.56971 0.57271 0.57579 Beta virt. eigenvalues -- 0.58902 0.59902 0.60477 0.60770 0.61379 Beta virt. eigenvalues -- 0.61795 0.63052 0.63081 0.64150 0.64418 Beta virt. eigenvalues -- 0.64947 0.65281 0.66366 0.67092 0.67302 Beta virt. eigenvalues -- 0.68166 0.69519 0.70085 0.70724 0.71071 Beta virt. eigenvalues -- 0.71773 0.72171 0.73141 0.73661 0.74139 Beta virt. eigenvalues -- 0.74659 0.75040 0.76216 0.76228 0.77221 Beta virt. eigenvalues -- 0.78119 0.78364 0.79132 0.79477 0.80688 Beta virt. eigenvalues -- 0.81336 0.82038 0.82694 0.82978 0.83295 Beta virt. eigenvalues -- 0.84160 0.85035 0.85240 0.85840 0.86059 Beta virt. eigenvalues -- 0.86873 0.87721 0.87993 0.88628 0.88913 Beta virt. eigenvalues -- 0.89369 0.90132 0.90530 0.91709 0.92054 Beta virt. eigenvalues -- 0.92433 0.92678 0.92968 0.93541 0.94128 Beta virt. eigenvalues -- 0.94486 0.95877 0.96297 0.97038 0.97569 Beta virt. eigenvalues -- 0.97980 0.98659 0.99613 1.00033 1.00319 Beta virt. eigenvalues -- 1.01107 1.02087 1.02252 1.03495 1.03618 Beta virt. eigenvalues -- 1.04860 1.05248 1.05486 1.05785 1.06632 Beta virt. eigenvalues -- 1.06759 1.07801 1.08240 1.09608 1.10205 Beta virt. eigenvalues -- 1.10796 1.11486 1.11972 1.12200 1.13316 Beta virt. eigenvalues -- 1.13688 1.13866 1.14901 1.15304 1.16029 Beta virt. eigenvalues -- 1.16595 1.17520 1.18001 1.18881 1.19035 Beta virt. eigenvalues -- 1.20211 1.21154 1.21306 1.22542 1.22992 Beta virt. eigenvalues -- 1.24778 1.25076 1.25390 1.26061 1.27134 Beta virt. eigenvalues -- 1.28004 1.28757 1.29550 1.30326 1.31481 Beta virt. eigenvalues -- 1.31809 1.32626 1.33359 1.34118 1.34520 Beta virt. eigenvalues -- 1.35352 1.35893 1.37021 1.37175 1.38485 Beta virt. eigenvalues -- 1.39353 1.39457 1.41226 1.41543 1.42108 Beta virt. eigenvalues -- 1.43415 1.43782 1.44004 1.44687 1.45149 Beta virt. eigenvalues -- 1.46352 1.46834 1.47697 1.48697 1.48943 Beta virt. eigenvalues -- 1.49663 1.50507 1.51529 1.52059 1.52412 Beta virt. eigenvalues -- 1.53501 1.54305 1.54608 1.55402 1.56256 Beta virt. eigenvalues -- 1.57262 1.57611 1.58050 1.59142 1.59800 Beta virt. eigenvalues -- 1.60291 1.60684 1.61065 1.61753 1.61969 Beta virt. eigenvalues -- 1.62157 1.63235 1.64405 1.65379 1.65965 Beta virt. eigenvalues -- 1.66524 1.66727 1.67797 1.68152 1.68893 Beta virt. eigenvalues -- 1.69989 1.70277 1.71693 1.72080 1.72790 Beta virt. eigenvalues -- 1.73224 1.74288 1.74559 1.75174 1.76990 Beta virt. eigenvalues -- 1.77375 1.78303 1.78992 1.79674 1.80243 Beta virt. eigenvalues -- 1.80795 1.81104 1.81790 1.83204 1.83565 Beta virt. eigenvalues -- 1.84458 1.85259 1.87173 1.87580 1.88777 Beta virt. eigenvalues -- 1.88910 1.89595 1.90180 1.90944 1.91535 Beta virt. eigenvalues -- 1.93261 1.93419 1.94601 1.95672 1.96430 Beta virt. eigenvalues -- 1.97037 1.97768 1.99662 2.00670 2.01063 Beta virt. eigenvalues -- 2.02165 2.02851 2.02949 2.04181 2.05461 Beta virt. eigenvalues -- 2.06948 2.07779 2.08230 2.09010 2.09555 Beta virt. eigenvalues -- 2.10776 2.11848 2.12534 2.14293 2.14591 Beta virt. eigenvalues -- 2.15480 2.16102 2.16796 2.18565 2.19497 Beta virt. eigenvalues -- 2.20551 2.21080 2.22210 2.23256 2.24027 Beta virt. eigenvalues -- 2.25280 2.25693 2.26826 2.27431 2.28472 Beta virt. eigenvalues -- 2.30188 2.30614 2.32664 2.33252 2.33991 Beta virt. eigenvalues -- 2.35218 2.36657 2.37707 2.38159 2.40303 Beta virt. eigenvalues -- 2.40961 2.43012 2.44761 2.45616 2.48076 Beta virt. eigenvalues -- 2.48506 2.50276 2.51384 2.52063 2.53357 Beta virt. eigenvalues -- 2.55345 2.56662 2.58295 2.59979 2.60371 Beta virt. eigenvalues -- 2.62410 2.64133 2.65546 2.68294 2.70315 Beta virt. eigenvalues -- 2.70631 2.71811 2.75511 2.77020 2.79261 Beta virt. eigenvalues -- 2.80341 2.82294 2.83212 2.87458 2.87755 Beta virt. eigenvalues -- 2.90609 2.93168 2.94411 2.96971 2.97654 Beta virt. eigenvalues -- 3.00492 3.02146 3.02326 3.05439 3.06590 Beta virt. eigenvalues -- 3.10140 3.10257 3.13651 3.15516 3.20747 Beta virt. eigenvalues -- 3.21323 3.23878 3.25978 3.27637 3.27957 Beta virt. eigenvalues -- 3.29491 3.31219 3.32736 3.34513 3.36067 Beta virt. eigenvalues -- 3.37991 3.38809 3.39287 3.41536 3.42984 Beta virt. eigenvalues -- 3.43997 3.45094 3.46092 3.47047 3.47852 Beta virt. eigenvalues -- 3.48833 3.50559 3.51278 3.51671 3.53635 Beta virt. eigenvalues -- 3.55156 3.55566 3.57285 3.57901 3.58801 Beta virt. eigenvalues -- 3.59395 3.60164 3.60676 3.61416 3.62154 Beta virt. eigenvalues -- 3.62497 3.65447 3.65857 3.67898 3.68623 Beta virt. eigenvalues -- 3.70800 3.71187 3.72272 3.73479 3.74219 Beta virt. eigenvalues -- 3.75338 3.75679 3.76752 3.77554 3.78752 Beta virt. eigenvalues -- 3.80131 3.81907 3.84048 3.84458 3.85065 Beta virt. eigenvalues -- 3.86888 3.87347 3.87989 3.90175 3.91510 Beta virt. eigenvalues -- 3.92487 3.92989 3.94580 3.95512 3.96945 Beta virt. eigenvalues -- 3.97860 3.99111 4.00044 4.01106 4.03016 Beta virt. eigenvalues -- 4.03538 4.04710 4.04921 4.05689 4.06972 Beta virt. eigenvalues -- 4.08346 4.09295 4.11170 4.12084 4.13290 Beta virt. eigenvalues -- 4.14214 4.15115 4.16692 4.17816 4.18479 Beta virt. eigenvalues -- 4.19703 4.20941 4.23027 4.23981 4.25798 Beta virt. eigenvalues -- 4.27308 4.28076 4.31189 4.32067 4.32938 Beta virt. eigenvalues -- 4.34635 4.36058 4.37612 4.39143 4.40828 Beta virt. eigenvalues -- 4.41755 4.44179 4.45169 4.45653 4.47525 Beta virt. eigenvalues -- 4.48249 4.50114 4.50552 4.53436 4.55149 Beta virt. eigenvalues -- 4.55472 4.56647 4.58615 4.59480 4.60235 Beta virt. eigenvalues -- 4.61146 4.62944 4.64286 4.65504 4.66979 Beta virt. eigenvalues -- 4.67638 4.69443 4.70382 4.71055 4.72643 Beta virt. eigenvalues -- 4.74867 4.76331 4.77904 4.79226 4.80641 Beta virt. eigenvalues -- 4.81740 4.82448 4.84662 4.86465 4.88014 Beta virt. eigenvalues -- 4.89408 4.90116 4.90476 4.93561 4.94245 Beta virt. eigenvalues -- 4.96599 4.97224 4.99598 4.99944 5.01683 Beta virt. eigenvalues -- 5.03449 5.05132 5.07385 5.08418 5.09685 Beta virt. eigenvalues -- 5.11252 5.11754 5.12550 5.13661 5.14839 Beta virt. eigenvalues -- 5.17232 5.17909 5.18768 5.19522 5.21647 Beta virt. eigenvalues -- 5.22142 5.25803 5.26695 5.27588 5.27995 Beta virt. eigenvalues -- 5.29960 5.30845 5.32105 5.33687 5.36004 Beta virt. eigenvalues -- 5.38157 5.39127 5.41974 5.44322 5.45610 Beta virt. eigenvalues -- 5.48065 5.49015 5.51288 5.53411 5.55370 Beta virt. eigenvalues -- 5.56659 5.59373 5.60783 5.61486 5.62537 Beta virt. eigenvalues -- 5.66571 5.69251 5.70120 5.77671 5.80486 Beta virt. eigenvalues -- 5.82262 5.84625 5.85476 5.89610 5.91267 Beta virt. eigenvalues -- 5.91935 5.92691 5.95033 5.95732 5.99704 Beta virt. eigenvalues -- 6.00509 6.01529 6.06571 6.07423 6.08243 Beta virt. eigenvalues -- 6.11786 6.13511 6.17624 6.28815 6.30896 Beta virt. eigenvalues -- 6.32321 6.35081 6.42600 6.44882 6.46401 Beta virt. eigenvalues -- 6.50010 6.53517 6.55149 6.58784 6.61664 Beta virt. eigenvalues -- 6.63641 6.65803 6.66476 6.67790 6.69160 Beta virt. eigenvalues -- 6.70293 6.74054 6.76459 6.80399 6.82870 Beta virt. eigenvalues -- 6.89272 6.89877 6.96960 7.00142 7.05526 Beta virt. eigenvalues -- 7.08301 7.10579 7.17777 7.20131 7.23181 Beta virt. eigenvalues -- 7.27342 7.30497 7.31575 7.40063 7.45402 Beta virt. eigenvalues -- 7.49255 7.55031 7.67429 7.85432 7.93243 Beta virt. eigenvalues -- 8.04764 8.33741 8.42389 13.75113 15.86889 Beta virt. eigenvalues -- 16.33330 17.57398 17.81340 17.94518 18.47180 Beta virt. eigenvalues -- 18.61138 19.77102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406459 0.460423 -0.013674 -0.004716 -0.054831 0.003417 2 C 0.460423 7.329800 0.550519 0.432023 -0.682817 -0.158666 3 H -0.013674 0.550519 0.415344 0.006253 -0.120865 -0.042757 4 H -0.004716 0.432023 0.006253 0.381169 0.023064 -0.021672 5 C -0.054831 -0.682817 -0.120865 0.023064 7.608802 -0.886248 6 C 0.003417 -0.158666 -0.042757 -0.021672 -0.886248 7.074702 7 H -0.013755 -0.180511 -0.036905 -0.007121 -0.294558 0.485408 8 H -0.003943 -0.053028 -0.004020 -0.018361 -0.037210 0.234486 9 C 0.003472 -0.022155 0.001777 0.003625 0.228445 -0.230638 10 H -0.000098 0.005078 0.001021 0.000724 0.106067 -0.109115 11 C 0.000006 -0.007282 -0.001016 0.001119 -0.046619 0.095328 12 H 0.000053 0.000423 -0.000157 0.000041 -0.004826 0.001810 13 H -0.000046 -0.000373 -0.000083 0.000041 -0.001720 -0.001789 14 H 0.000180 0.001256 0.000094 0.000259 -0.001804 -0.006756 15 C -0.067247 -0.176787 0.002543 -0.028694 -0.916893 0.071581 16 H -0.010897 -0.082620 -0.004520 -0.008031 -0.181372 0.039424 17 H 0.001272 -0.031547 -0.002954 -0.005341 0.048654 0.007092 18 H -0.005309 0.021166 0.002336 0.001585 -0.145337 -0.036557 19 O -0.010121 0.092090 0.033408 -0.003326 -0.411384 0.060736 20 O 0.011325 0.068908 0.009393 -0.000379 -0.281658 0.012927 21 O -0.000583 -0.000474 0.000009 -0.001794 -0.054033 0.035598 22 H 0.000147 0.000684 -0.000040 0.000356 0.024083 -0.033243 7 8 9 10 11 12 1 H -0.013755 -0.003943 0.003472 -0.000098 0.000006 0.000053 2 C -0.180511 -0.053028 -0.022155 0.005078 -0.007282 0.000423 3 H -0.036905 -0.004020 0.001777 0.001021 -0.001016 -0.000157 4 H -0.007121 -0.018361 0.003625 0.000724 0.001119 0.000041 5 C -0.294558 -0.037210 0.228445 0.106067 -0.046619 -0.004826 6 C 0.485408 0.234486 -0.230638 -0.109115 0.095328 0.001810 7 H 0.696105 -0.000794 -0.043812 -0.026563 -0.026242 -0.002365 8 H -0.000794 0.447557 0.000621 0.016673 -0.046933 -0.002299 9 C -0.043812 0.000621 5.567219 0.475998 -0.347086 -0.014703 10 H -0.026563 0.016673 0.475998 0.521629 -0.117980 -0.003373 11 C -0.026242 -0.046933 -0.347086 -0.117980 6.447032 0.421275 12 H -0.002365 -0.002299 -0.014703 -0.003373 0.421275 0.335957 13 H 0.004672 -0.003839 -0.036131 -0.015528 0.427224 0.005496 14 H -0.014737 -0.009544 -0.032589 -0.009594 0.422635 0.006635 15 C 0.088120 0.035010 -0.059164 -0.040993 -0.009855 0.000718 16 H 0.009178 0.006315 -0.006049 -0.003418 0.000410 -0.000034 17 H 0.007382 -0.002081 0.003513 -0.001636 0.000445 0.000013 18 H 0.004394 0.000734 -0.008022 -0.009825 -0.003454 -0.000061 19 O 0.014011 -0.002169 -0.011095 -0.036620 0.008722 -0.000351 20 O -0.007437 -0.004390 -0.005033 0.005275 -0.001116 0.000330 21 O 0.016261 -0.014038 -0.122182 -0.043923 0.012549 0.004277 22 H -0.005520 -0.005709 0.011553 0.019170 0.023469 -0.003772 13 14 15 16 17 18 1 H -0.000046 0.000180 -0.067247 -0.010897 0.001272 -0.005309 2 C -0.000373 0.001256 -0.176787 -0.082620 -0.031547 0.021166 3 H -0.000083 0.000094 0.002543 -0.004520 -0.002954 0.002336 4 H 0.000041 0.000259 -0.028694 -0.008031 -0.005341 0.001585 5 C -0.001720 -0.001804 -0.916893 -0.181372 0.048654 -0.145337 6 C -0.001789 -0.006756 0.071581 0.039424 0.007092 -0.036557 7 H 0.004672 -0.014737 0.088120 0.009178 0.007382 0.004394 8 H -0.003839 -0.009544 0.035010 0.006315 -0.002081 0.000734 9 C -0.036131 -0.032589 -0.059164 -0.006049 0.003513 -0.008022 10 H -0.015528 -0.009594 -0.040993 -0.003418 -0.001636 -0.009825 11 C 0.427224 0.422635 -0.009855 0.000410 0.000445 -0.003454 12 H 0.005496 0.006635 0.000718 -0.000034 0.000013 -0.000061 13 H 0.341128 -0.005192 0.001297 0.000087 0.000083 0.000550 14 H -0.005192 0.392950 -0.001118 -0.000115 -0.000261 -0.000383 15 C 0.001297 -0.001118 6.990259 0.563966 0.317672 0.462088 16 H 0.000087 -0.000115 0.563966 0.407626 0.004826 0.003379 17 H 0.000083 -0.000261 0.317672 0.004826 0.369396 -0.027692 18 H 0.000550 -0.000383 0.462088 0.003379 -0.027692 0.423731 19 O 0.001053 -0.000091 0.115181 0.007640 -0.004877 0.036422 20 O -0.000153 -0.000072 0.037836 0.027517 0.000854 0.003118 21 O -0.000804 -0.000899 0.020285 0.001753 0.005524 0.002019 22 H 0.000842 0.011460 -0.011641 -0.000745 -0.000947 -0.000285 19 20 21 22 1 H -0.010121 0.011325 -0.000583 0.000147 2 C 0.092090 0.068908 -0.000474 0.000684 3 H 0.033408 0.009393 0.000009 -0.000040 4 H -0.003326 -0.000379 -0.001794 0.000356 5 C -0.411384 -0.281658 -0.054033 0.024083 6 C 0.060736 0.012927 0.035598 -0.033243 7 H 0.014011 -0.007437 0.016261 -0.005520 8 H -0.002169 -0.004390 -0.014038 -0.005709 9 C -0.011095 -0.005033 -0.122182 0.011553 10 H -0.036620 0.005275 -0.043923 0.019170 11 C 0.008722 -0.001116 0.012549 0.023469 12 H -0.000351 0.000330 0.004277 -0.003772 13 H 0.001053 -0.000153 -0.000804 0.000842 14 H -0.000091 -0.000072 -0.000899 0.011460 15 C 0.115181 0.037836 0.020285 -0.011641 16 H 0.007640 0.027517 0.001753 -0.000745 17 H -0.004877 0.000854 0.005524 -0.000947 18 H 0.036422 0.003118 0.002019 -0.000285 19 O 8.700917 -0.297720 0.002426 -0.001350 20 O -0.297720 8.888060 0.001162 -0.000208 21 O 0.002426 0.001162 8.604445 0.137207 22 H -0.001350 -0.000208 0.137207 0.803383 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002500 0.001648 -0.002266 0.003561 0.003254 -0.008971 2 C 0.001648 0.022559 -0.020254 0.020842 0.089708 -0.091127 3 H -0.002266 -0.020254 0.000240 0.000449 0.013817 0.003764 4 H 0.003561 0.020842 0.000449 -0.001286 -0.006380 -0.006516 5 C 0.003254 0.089708 0.013817 -0.006380 0.020113 -0.106849 6 C -0.008971 -0.091127 0.003764 -0.006516 -0.106849 0.164738 7 H -0.000108 -0.002209 0.002473 -0.003658 -0.089348 0.045560 8 H -0.001052 -0.009382 0.001117 -0.002188 -0.015477 0.005457 9 C 0.000081 0.000472 -0.000857 0.000840 -0.014978 -0.018199 10 H -0.000128 -0.002704 -0.000224 0.000022 -0.006139 -0.000372 11 C 0.000056 0.001615 0.000242 0.000116 0.009174 0.002880 12 H 0.000018 0.000501 0.000078 0.000038 0.002187 -0.000700 13 H 0.000021 0.000053 -0.000010 -0.000027 -0.000678 0.000862 14 H -0.000043 -0.000342 -0.000013 0.000071 0.003026 -0.000612 15 C 0.006628 0.036636 0.003457 -0.004342 0.053259 -0.002489 16 H 0.000040 -0.003586 0.000529 -0.001597 0.002345 0.007102 17 H -0.001817 -0.015185 -0.000251 -0.000396 -0.010845 0.009607 18 H 0.001407 0.015107 0.000185 0.000682 0.006779 -0.013117 19 O -0.007721 -0.061096 -0.000149 -0.000372 0.052350 0.025511 20 O 0.004835 0.013984 -0.003043 0.001631 -0.019306 -0.000335 21 O 0.000052 0.000629 0.000068 -0.000066 0.000613 0.001569 22 H -0.000040 0.000114 0.000016 0.000073 -0.000886 -0.001913 7 8 9 10 11 12 1 H -0.000108 -0.001052 0.000081 -0.000128 0.000056 0.000018 2 C -0.002209 -0.009382 0.000472 -0.002704 0.001615 0.000501 3 H 0.002473 0.001117 -0.000857 -0.000224 0.000242 0.000078 4 H -0.003658 -0.002188 0.000840 0.000022 0.000116 0.000038 5 C -0.089348 -0.015477 -0.014978 -0.006139 0.009174 0.002187 6 C 0.045560 0.005457 -0.018199 -0.000372 0.002880 -0.000700 7 H 0.045129 0.007124 0.018817 0.006711 -0.017260 -0.003402 8 H 0.007124 0.013802 -0.004714 -0.002087 0.003521 -0.000074 9 C 0.018817 -0.004714 0.032428 -0.001160 -0.019888 -0.002554 10 H 0.006711 -0.002087 -0.001160 0.002915 -0.002626 -0.000100 11 C -0.017260 0.003521 -0.019888 -0.002626 0.017535 0.002672 12 H -0.003402 -0.000074 -0.002554 -0.000100 0.002672 0.000983 13 H 0.001296 -0.000017 0.003708 0.000882 -0.004570 -0.000935 14 H -0.004198 0.000795 -0.005984 -0.001111 0.005352 0.001233 15 C -0.010500 0.000885 0.006720 0.003898 -0.000181 -0.000216 16 H 0.000668 0.000799 -0.000412 0.000275 -0.000115 -0.000023 17 H 0.002825 0.001369 -0.002665 0.000056 -0.000392 -0.000053 18 H -0.005085 -0.000328 0.004858 -0.000273 0.000679 0.000078 19 O 0.007973 0.003418 0.004288 0.001393 0.000381 0.000199 20 O -0.000479 -0.001218 -0.001584 0.000881 -0.000370 -0.000126 21 O 0.001591 -0.001342 0.001629 0.001671 -0.002009 -0.000309 22 H -0.001113 0.000169 -0.001202 -0.001632 0.002883 0.000282 13 14 15 16 17 18 1 H 0.000021 -0.000043 0.006628 0.000040 -0.001817 0.001407 2 C 0.000053 -0.000342 0.036636 -0.003586 -0.015185 0.015107 3 H -0.000010 -0.000013 0.003457 0.000529 -0.000251 0.000185 4 H -0.000027 0.000071 -0.004342 -0.001597 -0.000396 0.000682 5 C -0.000678 0.003026 0.053259 0.002345 -0.010845 0.006779 6 C 0.000862 -0.000612 -0.002489 0.007102 0.009607 -0.013117 7 H 0.001296 -0.004198 -0.010500 0.000668 0.002825 -0.005085 8 H -0.000017 0.000795 0.000885 0.000799 0.001369 -0.000328 9 C 0.003708 -0.005984 0.006720 -0.000412 -0.002665 0.004858 10 H 0.000882 -0.001111 0.003898 0.000275 0.000056 -0.000273 11 C -0.004570 0.005352 -0.000181 -0.000115 -0.000392 0.000679 12 H -0.000935 0.001233 -0.000216 -0.000023 -0.000053 0.000078 13 H 0.001397 -0.001306 -0.000188 -0.000014 0.000028 -0.000163 14 H -0.001306 0.002073 0.000516 0.000027 -0.000084 0.000234 15 C -0.000188 0.000516 -0.058802 -0.008777 0.015476 -0.014306 16 H -0.000014 0.000027 -0.008777 0.002833 0.008401 -0.009924 17 H 0.000028 -0.000084 0.015476 0.008401 -0.001853 -0.005200 18 H -0.000163 0.000234 -0.014306 -0.009924 -0.005200 0.018282 19 O -0.000247 0.000111 -0.027832 -0.007608 -0.001643 0.011219 20 O 0.000046 -0.000026 0.002645 0.006984 0.002797 -0.010773 21 O 0.000498 -0.000438 -0.001851 -0.000116 0.000895 -0.001491 22 H -0.000555 0.000637 0.000455 -0.000068 -0.000318 0.001416 19 20 21 22 1 H -0.007721 0.004835 0.000052 -0.000040 2 C -0.061096 0.013984 0.000629 0.000114 3 H -0.000149 -0.003043 0.000068 0.000016 4 H -0.000372 0.001631 -0.000066 0.000073 5 C 0.052350 -0.019306 0.000613 -0.000886 6 C 0.025511 -0.000335 0.001569 -0.001913 7 H 0.007973 -0.000479 0.001591 -0.001113 8 H 0.003418 -0.001218 -0.001342 0.000169 9 C 0.004288 -0.001584 0.001629 -0.001202 10 H 0.001393 0.000881 0.001671 -0.001632 11 C 0.000381 -0.000370 -0.002009 0.002883 12 H 0.000199 -0.000126 -0.000309 0.000282 13 H -0.000247 0.000046 0.000498 -0.000555 14 H 0.000111 -0.000026 -0.000438 0.000637 15 C -0.027832 0.002645 -0.001851 0.000455 16 H -0.007608 0.006984 -0.000116 -0.000068 17 H -0.001643 0.002797 0.000895 -0.000318 18 H 0.011219 -0.010773 -0.001491 0.001416 19 O 0.467516 -0.176013 -0.001226 0.000721 20 O -0.176013 0.888172 0.000224 -0.000167 21 O -0.001226 0.000224 0.000618 -0.000856 22 H 0.000721 -0.000167 -0.000856 0.001796 Mulliken charges and spin densities: 1 2 1 H 0.298466 -0.003046 2 C -1.566110 -0.002016 3 H 0.204294 -0.000633 4 H 0.249180 0.001496 5 C 2.083059 -0.014260 6 C -0.595067 0.015850 7 H 0.334788 0.002808 8 H 0.466961 0.000576 9 C 0.642435 -0.000357 10 H 0.267032 0.000145 11 C -1.252631 -0.000307 12 H 0.254912 -0.000222 13 H 0.283186 0.000080 14 H 0.247685 -0.000081 15 C -1.394164 0.001091 16 H 0.225682 -0.002237 17 H 0.310610 0.000754 18 H 0.275406 0.000263 19 O -0.293504 0.291172 20 O -0.468539 0.708758 21 O -0.604785 0.000353 22 H 0.031105 -0.000188 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.814170 -0.004199 5 C 2.083059 -0.014260 6 C 0.206682 0.019233 9 C 0.909468 -0.000211 11 C -0.466848 -0.000530 15 C -0.582467 -0.000129 19 O -0.293504 0.291172 20 O -0.468539 0.708758 21 O -0.573680 0.000165 Electronic spatial extent (au): = 1429.6719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3205 Y= 0.5202 Z= 1.0417 Tot= 2.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1436 YY= -58.3442 ZZ= -54.6173 XY= 4.3981 XZ= 6.8519 YZ= -2.5998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2248 YY= -1.9759 ZZ= 1.7511 XY= 4.3981 XZ= 6.8519 YZ= -2.5998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6425 YYY= -2.7973 ZZZ= -7.9737 XYY= 0.7626 XXY= 6.6403 XXZ= -5.6948 XZZ= -6.9315 YZZ= 3.8235 YYZ= -0.2117 XYZ= -0.0516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.9963 YYYY= -355.0999 ZZZZ= -302.7719 XXXY= -20.9987 XXXZ= 46.0439 YYYX= -14.7792 YYYZ= -0.6874 ZZZX= 2.4604 ZZZY= -0.0685 XXYY= -262.0545 XXZZ= -238.7926 YYZZ= -107.4540 XXYZ= -20.6541 YYXZ= 8.1363 ZZXY= -9.6811 N-N= 5.057440870006D+02 E-N=-2.091786385461D+03 KE= 4.593273156949D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00018 -0.80755 -0.28815 -0.26937 2 C(13) 0.00349 3.91952 1.39858 1.30741 3 H(1) -0.00022 -0.99698 -0.35575 -0.33256 4 H(1) -0.00033 -1.47785 -0.52733 -0.49296 5 C(13) -0.00921 -10.35561 -3.69514 -3.45426 6 C(13) -0.00097 -1.08926 -0.38868 -0.36334 7 H(1) -0.00013 -0.57379 -0.20474 -0.19140 8 H(1) -0.00040 -1.78099 -0.63550 -0.59408 9 C(13) 0.00027 0.30105 0.10742 0.10042 10 H(1) 0.00014 0.61851 0.22070 0.20631 11 C(13) 0.00008 0.09360 0.03340 0.03122 12 H(1) 0.00000 -0.01052 -0.00375 -0.00351 13 H(1) 0.00001 0.03789 0.01352 0.01264 14 H(1) 0.00003 0.13482 0.04811 0.04497 15 C(13) 0.00248 2.78984 0.99548 0.93059 16 H(1) -0.00006 -0.26346 -0.09401 -0.08788 17 H(1) -0.00045 -2.01119 -0.71764 -0.67086 18 H(1) -0.00026 -1.14051 -0.40696 -0.38043 19 O(17) 0.03981 -24.13059 -8.61039 -8.04910 20 O(17) 0.04019 -24.36056 -8.69245 -8.12581 21 O(17) 0.00024 -0.14298 -0.05102 -0.04769 22 H(1) 0.00000 -0.00992 -0.00354 -0.00331 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004592 -0.002849 0.007441 2 Atom 0.003112 -0.010659 0.007547 3 Atom -0.005272 -0.004835 0.010107 4 Atom -0.002711 -0.000124 0.002836 5 Atom -0.003923 0.002472 0.001451 6 Atom 0.002939 -0.003071 0.000132 7 Atom 0.003247 -0.005110 0.001863 8 Atom 0.000855 -0.001441 0.000586 9 Atom 0.005144 -0.003264 -0.001879 10 Atom 0.009457 -0.004999 -0.004458 11 Atom 0.002525 -0.001370 -0.001154 12 Atom 0.002339 -0.001124 -0.001215 13 Atom 0.001759 -0.000887 -0.000872 14 Atom 0.001418 -0.000905 -0.000513 15 Atom -0.009409 0.018722 -0.009313 16 Atom -0.006001 0.013693 -0.007692 17 Atom -0.002175 0.004275 -0.002100 18 Atom -0.001044 0.005812 -0.004767 19 Atom -0.463398 -0.232592 0.695990 20 Atom -0.794286 -0.446243 1.240529 21 Atom 0.002511 -0.000708 -0.001803 22 Atom 0.001623 -0.000523 -0.001101 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003516 0.004142 0.009646 2 Atom 0.004089 0.012037 0.010417 3 Atom -0.000078 0.000341 0.000454 4 Atom -0.000722 -0.000561 0.004761 5 Atom -0.005916 -0.005802 0.009147 6 Atom -0.003531 -0.006447 0.002109 7 Atom 0.000577 -0.007345 -0.000727 8 Atom -0.001931 -0.003082 0.001631 9 Atom -0.002160 -0.002453 0.000754 10 Atom -0.001828 0.001634 -0.000151 11 Atom 0.000209 -0.000918 -0.000118 12 Atom 0.001081 -0.000924 -0.000292 13 Atom 0.000056 -0.000139 -0.000009 14 Atom -0.000089 -0.000950 0.000026 15 Atom 0.000347 -0.004780 -0.005095 16 Atom -0.000934 -0.000800 0.002519 17 Atom -0.002727 -0.001455 0.002587 18 Atom -0.007022 0.001624 -0.002571 19 Atom -0.496718 0.781190 -0.901340 20 Atom -0.861867 1.418413 -1.674362 21 Atom -0.002827 -0.001105 0.000778 22 Atom -0.001293 0.000143 -0.000062 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.747 -1.694 -1.583 -0.2816 0.8558 -0.4339 1 H(1) Bbb -0.0058 -3.106 -1.108 -1.036 0.9214 0.1149 -0.3713 Bcc 0.0147 7.853 2.802 2.620 0.2679 0.5043 0.8209 Baa -0.0155 -2.082 -0.743 -0.694 0.0969 0.8871 -0.4513 2 C(13) Bbb -0.0057 -0.758 -0.271 -0.253 0.8126 -0.3324 -0.4787 Bcc 0.0212 2.840 1.013 0.947 0.5747 0.3204 0.7531 Baa -0.0053 -2.826 -1.008 -0.943 0.9811 0.1916 -0.0274 3 H(1) Bbb -0.0048 -2.578 -0.920 -0.860 -0.1923 0.9810 -0.0254 Bcc 0.0101 5.404 1.928 1.803 0.0220 0.0302 0.9993 Baa -0.0037 -1.973 -0.704 -0.658 0.2634 0.7903 -0.5533 4 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.9599 -0.1577 0.2317 Bcc 0.0064 3.428 1.223 1.144 -0.0959 0.5921 0.8001 Baa -0.0076 -1.025 -0.366 -0.342 0.8721 0.0725 0.4840 5 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 0.2749 0.7456 -0.6070 Bcc 0.0148 1.985 0.708 0.662 -0.4048 0.6624 0.6303 Baa -0.0054 -0.720 -0.257 -0.240 0.6573 0.4676 0.5910 6 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 -0.0915 0.8280 -0.5533 Bcc 0.0095 1.269 0.453 0.423 0.7480 -0.3096 -0.5870 Baa -0.0052 -2.786 -0.994 -0.929 0.1940 0.9349 0.2971 7 H(1) Bbb -0.0048 -2.544 -0.908 -0.848 0.6466 -0.3496 0.6780 Bcc 0.0100 5.329 1.902 1.778 0.7378 0.0605 -0.6723 Baa -0.0026 -1.368 -0.488 -0.456 0.6233 0.7499 0.2215 8 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 0.3937 -0.5458 0.7397 Bcc 0.0048 2.573 0.918 0.858 0.6756 -0.3738 -0.6355 Baa -0.0038 -0.511 -0.182 -0.170 0.2000 0.9717 -0.1257 9 C(13) Bbb -0.0026 -0.355 -0.127 -0.118 0.3144 0.0578 0.9475 Bcc 0.0065 0.866 0.309 0.289 0.9280 -0.2290 -0.2940 Baa -0.0052 -2.791 -0.996 -0.931 0.1327 0.9873 -0.0877 10 H(1) Bbb -0.0046 -2.476 -0.884 -0.826 -0.1015 0.1016 0.9896 Bcc 0.0099 5.267 1.879 1.757 0.9859 -0.1224 0.1137 Baa -0.0014 -0.194 -0.069 -0.065 0.1148 0.7381 0.6648 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.2068 -0.6723 0.7108 Bcc 0.0028 0.370 0.132 0.123 0.9716 0.0559 -0.2298 Baa -0.0015 -0.782 -0.279 -0.261 -0.0028 0.6555 0.7552 12 H(1) Bbb -0.0014 -0.754 -0.269 -0.251 -0.3544 0.7055 -0.6137 Bcc 0.0029 1.536 0.548 0.512 0.9351 0.2694 -0.2303 Baa -0.0009 -0.475 -0.170 -0.159 0.0052 0.8889 0.4581 13 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.0564 -0.4576 0.8874 Bcc 0.0018 0.943 0.336 0.314 0.9984 0.0213 -0.0525 Baa -0.0009 -0.488 -0.174 -0.163 0.2489 0.8066 0.5361 14 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2872 -0.5901 0.7545 Bcc 0.0018 0.966 0.345 0.322 0.9249 -0.0338 -0.3786 Baa -0.0145 -1.945 -0.694 -0.649 0.6774 0.1046 0.7281 15 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 0.7344 -0.1517 -0.6615 Bcc 0.0197 2.639 0.942 0.880 0.0413 0.9829 -0.1796 Baa -0.0082 -4.377 -1.562 -1.460 0.3036 -0.0961 0.9480 16 H(1) Bbb -0.0058 -3.113 -1.111 -1.038 0.9515 0.0837 -0.2962 Bcc 0.0140 7.490 2.673 2.498 -0.0509 0.9918 0.1169 Baa -0.0036 -1.921 -0.685 -0.641 0.7575 0.0484 0.6511 17 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 -0.5573 -0.4715 0.6835 Bcc 0.0063 3.361 1.199 1.121 -0.3401 0.8806 0.3301 Baa -0.0054 -2.899 -1.034 -0.967 0.8504 0.4836 -0.2075 18 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.0799 0.2710 0.9593 Bcc 0.0108 5.758 2.055 1.921 -0.5201 0.8323 -0.1918 Baa -0.8715 63.058 22.500 21.034 0.9020 0.3554 -0.2452 19 O(17) Bbb -0.7794 56.395 20.123 18.811 -0.1599 0.8024 0.5749 Bcc 1.6508 -119.452 -42.623 -39.845 0.4011 -0.4794 0.7806 Baa -1.5225 110.168 39.311 36.748 0.8973 0.0339 -0.4401 20 O(17) Bbb -1.4757 106.783 38.103 35.619 0.1846 0.8768 0.4441 Bcc 2.9982 -216.951 -77.414 -72.367 0.4009 -0.4797 0.7805 Baa -0.0024 0.173 0.062 0.058 0.4083 0.8443 -0.3470 21 O(17) Bbb -0.0020 0.148 0.053 0.049 0.3495 0.2066 0.9139 Bcc 0.0044 -0.322 -0.115 -0.107 0.8433 -0.4944 -0.2108 Baa -0.0011 -0.603 -0.215 -0.201 0.4249 0.8830 -0.1996 22 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 0.0437 0.2002 0.9788 Bcc 0.0022 1.194 0.426 0.398 0.9042 -0.4246 0.0465 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.885730 1407,0.1952428719,-1.123186738\C,-1.8682323913,0.0643496106,-1.4865434 48\H,-1.7948468052,-0.8983489262,-1.9923638414\H,-1.6518821882,0.85292 38692,-2.2067299499\C,-0.8842552644,0.1489054091,-0.3318811226\C,0.522 2761812,-0.2238150973,-0.7931310796\H,0.4788043391,-1.2469654721,-1.17 10693924\H,0.7898983591,0.4169550527,-1.6357156949\C,1.6376467678,-0.1 253578303,0.2404927478\H,1.2510980945,-0.4404922771,1.2163498747\C,2.8 170703001,-1.0099446498,-0.1321419989\H,2.5280766562,-2.0611793521,-0. 1267011511\H,3.6344178732,-0.8838245471,0.5800962178\H,3.1862754669,-0 .751421409,-1.1256254026\C,-0.9841926268,1.4762550061,0.3958705732\H,- 2.016909606,1.6653794567,0.6817483583\H,-0.6419124702,2.27416344,-0.26 11350792\H,-0.3591256935,1.4880524918,1.2855385729\O,-1.2118952137,-0. 9401585092,0.6217430415\O,-2.3863295403,-0.8219298589,1.159612126\O,2. 0304971155,1.2423292164,0.3032473297\H,2.7165907867,1.3353995048,0.964 5550569\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0503878\S2=0.75464 2\S2-1=0.\S2A=0.750014\RMSD=4.383e-09\RMSF=3.673e-05\Dipole=0.910358,0 .1899433,-0.4224988\Quadrupole=0.2464745,-1.2934316,1.0469572,-2.93829 51,5.2588534,2.1484791\PG=C01 [X(C6H13O3)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 4 days 14 hours 14 minutes 11.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 20:07:42 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r10.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.8857301407,0.1952428719,-1.123186738 C,0,-1.8682323913,0.0643496106,-1.486543448 H,0,-1.7948468052,-0.8983489262,-1.9923638414 H,0,-1.6518821882,0.8529238692,-2.2067299499 C,0,-0.8842552644,0.1489054091,-0.3318811226 C,0,0.5222761812,-0.2238150973,-0.7931310796 H,0,0.4788043391,-1.2469654721,-1.1710693924 H,0,0.7898983591,0.4169550527,-1.6357156949 C,0,1.6376467678,-0.1253578303,0.2404927478 H,0,1.2510980945,-0.4404922771,1.2163498747 C,0,2.8170703001,-1.0099446498,-0.1321419989 H,0,2.5280766562,-2.0611793521,-0.1267011511 H,0,3.6344178732,-0.8838245471,0.5800962178 H,0,3.1862754669,-0.751421409,-1.1256254026 C,0,-0.9841926268,1.4762550061,0.3958705732 H,0,-2.016909606,1.6653794567,0.6817483583 H,0,-0.6419124702,2.27416344,-0.2611350792 H,0,-0.3591256935,1.4880524918,1.2855385729 O,0,-1.2118952137,-0.9401585092,0.6217430415 O,0,-2.3863295403,-0.8219298589,1.159612126 O,0,2.0304971155,1.2423292164,0.3032473297 H,0,2.7165907867,1.3353995048,0.9645550569 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5194 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5264 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5171 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4842 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5239 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5207 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4244 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0874 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2971 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9575 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9117 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6178 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1845 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.609 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9907 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4763 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7022 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7516 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.7271 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.7904 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.6148 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.6176 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.2651 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4056 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.9817 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0164 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.9386 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.8255 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.1014 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.3396 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 107.0854 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.9352 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.5215 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.8207 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.7374 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7135 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3524 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.8584 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.829 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.2671 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.9152 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.3305 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.3534 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.2399 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1919 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7613 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5418 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.748 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 172.1495 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -58.5498 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 60.6857 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 51.4251 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -179.2743 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -60.0388 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -68.4574 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 60.8432 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -179.9212 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.0486 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 55.1907 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 177.2939 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 172.2954 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -72.4654 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 49.6379 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 54.668 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 169.9072 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -67.9895 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 52.5057 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -67.3959 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 173.6407 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 179.6285 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.7269 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -59.2365 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -66.2018 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.8965 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 54.9332 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -63.6367 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 179.5006 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 57.5767 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 37.0201 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 157.2838 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -81.4305 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -84.7694 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 35.4942 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 156.78 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 159.4242 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -80.3122 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 40.9736 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -64.006 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 176.4073 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 56.5599 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 56.3556 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -63.231 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 176.9215 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 176.9142 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 57.3276 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -62.5199 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 178.5123 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 60.3349 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -59.8749 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 -2.885730 0.195243 -1.123187 2 6 0 -1.868232 0.064350 -1.486543 3 1 0 -1.794847 -0.898349 -1.992364 4 1 0 -1.651882 0.852924 -2.206730 5 6 0 -0.884255 0.148905 -0.331881 6 6 0 0.522276 -0.223815 -0.793131 7 1 0 0.478804 -1.246965 -1.171069 8 1 0 0.789898 0.416955 -1.635716 9 6 0 1.637647 -0.125358 0.240493 10 1 0 1.251098 -0.440492 1.216350 11 6 0 2.817070 -1.009945 -0.132142 12 1 0 2.528077 -2.061179 -0.126701 13 1 0 3.634418 -0.883825 0.580096 14 1 0 3.186275 -0.751421 -1.125625 15 6 0 -0.984193 1.476255 0.395871 16 1 0 -2.016910 1.665379 0.681748 17 1 0 -0.641912 2.274163 -0.261135 18 1 0 -0.359126 1.488052 1.285539 19 8 0 -1.211895 -0.940159 0.621743 20 8 0 -2.386330 -0.821930 1.159612 21 8 0 2.030497 1.242329 0.303247 22 1 0 2.716591 1.335400 0.964555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088330 0.000000 3 H 1.772410 1.089967 0.000000 4 H 1.768895 1.089645 1.770127 0.000000 5 C 2.152722 1.519410 2.164052 2.144750 0.000000 6 C 3.449500 2.505672 2.694850 2.807952 1.526435 7 H 3.660922 2.706964 2.442447 3.165747 2.123823 8 H 3.717807 2.685562 2.922008 2.545274 2.138837 9 C 4.735329 3.912778 4.167154 4.215084 2.600543 10 H 4.794887 4.158211 4.447837 4.670942 2.702618 11 C 5.912409 4.994054 4.974199 5.267422 3.883637 12 H 5.949263 5.068982 4.849798 5.503687 4.070698 13 H 6.824800 5.953923 6.007885 6.223155 4.724049 14 H 6.145359 5.132621 5.058103 5.210612 4.243800 15 C 2.750340 2.513660 3.464039 2.758239 1.517059 16 H 2.484742 2.699424 3.711185 3.022687 2.147101 17 H 3.178012 2.808694 3.793579 2.612528 2.140200 18 H 3.722505 3.462481 4.301262 3.777638 2.164514 19 O 2.671262 2.425837 2.678644 3.377720 1.484186 20 O 2.548571 2.838319 3.207903 3.831032 2.328798 21 O 5.224978 4.448717 4.948292 4.473426 3.177223 22 H 6.086429 5.352014 5.838328 5.419722 4.006820 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091859 1.755365 0.000000 9 C 1.523852 2.143228 2.129070 0.000000 10 H 2.148521 2.635642 3.013669 1.095914 0.000000 11 C 2.514157 2.569637 2.899345 1.520655 2.143589 12 H 2.800584 2.439911 3.382239 2.162198 2.461927 13 H 3.465082 3.627168 3.833163 2.162798 2.506307 14 H 2.736021 2.752822 2.714391 2.157889 3.053922 15 C 2.563867 3.465774 2.897733 3.076255 3.056735 16 H 3.491674 4.259492 3.848035 4.093559 3.924330 17 H 2.806822 3.805566 2.718231 3.347495 3.624335 18 H 2.833413 3.770593 3.316811 2.771699 2.513343 19 O 2.349972 2.483299 3.308331 2.988167 2.582549 20 O 3.554003 3.717758 4.408755 4.185974 3.657813 21 O 2.371994 3.282979 2.445385 1.424373 2.067150 22 H 3.214907 4.029540 3.364089 1.955044 2.316217 11 12 13 14 15 11 C 0.000000 12 H 1.090248 0.000000 13 H 1.091442 1.763439 0.000000 14 H 1.090943 1.773849 1.768572 0.000000 15 C 4.572700 5.012241 5.189940 4.966920 0.000000 16 H 5.584545 5.932768 6.200506 6.015036 1.088117 17 H 4.771432 5.372346 5.382152 4.955455 1.088793 18 H 4.282292 4.788257 4.698068 4.837233 1.087362 19 O 4.099485 3.975455 4.846819 4.736330 2.437606 20 O 5.364639 5.228932 6.048890 6.023388 2.798382 21 O 2.425077 3.368325 2.677636 2.711557 3.025170 22 H 2.591038 3.572552 2.432112 2.990699 3.746871 16 17 18 19 20 16 H 0.000000 17 H 1.774898 0.000000 18 H 1.773205 1.757879 0.000000 19 O 2.727724 3.381748 2.657828 0.000000 20 O 2.559596 3.827180 3.075944 1.297142 0.000000 21 O 4.087020 2.919757 2.595298 3.921454 4.950039 22 H 4.753408 3.696368 3.096186 4.552877 5.543637 21 22 21 O 0.000000 22 H 0.957452 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.883806 0.297654 1.098679 2 6 0 1.867414 0.177312 1.468719 3 1 0 1.804304 -0.753983 2.031510 4 1 0 1.641295 1.005277 2.140037 5 6 0 0.883940 0.181070 0.310544 6 6 0 -0.518845 -0.179173 0.792646 7 1 0 -0.464268 -1.177173 1.231486 8 1 0 -0.794710 0.508047 1.595007 9 6 0 -1.634008 -0.155750 -0.245616 10 1 0 -1.242744 -0.524612 -1.200539 11 6 0 -2.803807 -1.029651 0.178950 12 1 0 -2.502943 -2.075960 0.236925 13 1 0 -3.621667 -0.955898 -0.540016 14 1 0 -3.177110 -0.716037 1.154884 15 6 0 0.969747 1.463282 -0.495704 16 1 0 2.000605 1.646580 -0.791901 17 1 0 0.617676 2.295334 0.111920 18 1 0 0.345661 1.414437 -1.384799 19 8 0 1.225020 -0.959601 -0.575650 20 8 0 2.398692 -0.860617 -1.119041 21 8 0 -2.042216 1.201136 -0.390758 22 1 0 -2.728519 1.246456 -1.056828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5675433 0.9710615 0.9281862 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.7587727248 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.7440870006 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r10.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050387761 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12186272D+03 **** Warning!!: The largest beta MO coefficient is 0.11909442D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.81D+01 9.72D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.19D+00 3.61D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.78D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-02 2.09D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-04 2.19D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.98D-06 1.42D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.08D-08 1.14D-05. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-10 8.11D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.67D-12 6.71D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.78D-14 9.66D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.35D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36282 -19.31357 -19.25908 -10.35981 -10.34608 Alpha occ. eigenvalues -- -10.29341 -10.28283 -10.28278 -10.27557 -1.29916 Alpha occ. eigenvalues -- -1.13539 -0.99085 -0.89097 -0.86709 -0.80083 Alpha occ. eigenvalues -- -0.79769 -0.70587 -0.66755 -0.62038 -0.59819 Alpha occ. eigenvalues -- -0.59102 -0.58359 -0.54269 -0.53462 -0.50924 Alpha occ. eigenvalues -- -0.50310 -0.48731 -0.47698 -0.47205 -0.46573 Alpha occ. eigenvalues -- -0.45874 -0.44431 -0.42755 -0.40799 -0.36865 Alpha occ. eigenvalues -- -0.35699 -0.35406 Alpha virt. eigenvalues -- 0.02715 0.03368 0.03730 0.04368 0.05173 Alpha virt. eigenvalues -- 0.05230 0.05569 0.06032 0.07092 0.07452 Alpha virt. eigenvalues -- 0.07650 0.08174 0.09125 0.09695 0.10269 Alpha virt. eigenvalues -- 0.11210 0.11600 0.11916 0.12677 0.12738 Alpha virt. eigenvalues -- 0.13281 0.13417 0.13787 0.14022 0.14575 Alpha virt. eigenvalues -- 0.14658 0.15170 0.15474 0.15945 0.17007 Alpha virt. eigenvalues -- 0.17569 0.17784 0.18679 0.19100 0.19528 Alpha virt. eigenvalues -- 0.19908 0.20417 0.20568 0.21181 0.21411 Alpha virt. eigenvalues -- 0.21979 0.22453 0.22869 0.23557 0.24075 Alpha virt. eigenvalues -- 0.24232 0.24470 0.25611 0.26235 0.26360 Alpha virt. eigenvalues -- 0.26918 0.27325 0.27991 0.28292 0.28987 Alpha virt. eigenvalues -- 0.29120 0.29835 0.30650 0.30765 0.31712 Alpha virt. eigenvalues -- 0.32006 0.32462 0.32810 0.33527 0.33925 Alpha virt. eigenvalues -- 0.34349 0.35021 0.35300 0.35447 0.36029 Alpha virt. eigenvalues -- 0.36345 0.36977 0.37347 0.37885 0.38284 Alpha virt. eigenvalues -- 0.38791 0.38896 0.39634 0.39762 0.40168 Alpha virt. eigenvalues -- 0.40238 0.40731 0.41405 0.41454 0.41635 Alpha virt. eigenvalues -- 0.42241 0.42995 0.43291 0.43694 0.43818 Alpha virt. eigenvalues -- 0.44292 0.45287 0.45360 0.45932 0.46226 Alpha virt. eigenvalues -- 0.46855 0.47764 0.47864 0.48147 0.48712 Alpha virt. eigenvalues -- 0.49264 0.49743 0.50211 0.50263 0.50557 Alpha virt. eigenvalues -- 0.51026 0.51782 0.52442 0.53091 0.53986 Alpha virt. eigenvalues -- 0.54120 0.54762 0.55133 0.55665 0.55726 Alpha virt. eigenvalues -- 0.56013 0.56968 0.57232 0.57528 0.58853 Alpha virt. eigenvalues -- 0.59886 0.60439 0.60740 0.61351 0.61741 Alpha virt. eigenvalues -- 0.63040 0.63048 0.64083 0.64399 0.64907 Alpha virt. eigenvalues -- 0.65243 0.66341 0.67038 0.67198 0.68124 Alpha virt. eigenvalues -- 0.69394 0.70020 0.70483 0.71040 0.71688 Alpha virt. eigenvalues -- 0.72116 0.73111 0.73650 0.74114 0.74589 Alpha virt. eigenvalues -- 0.74928 0.76157 0.76198 0.77147 0.78072 Alpha virt. eigenvalues -- 0.78293 0.78931 0.79390 0.80619 0.81264 Alpha virt. eigenvalues -- 0.82000 0.82342 0.82895 0.83268 0.84125 Alpha virt. eigenvalues -- 0.84963 0.85139 0.85746 0.86019 0.86760 Alpha virt. eigenvalues -- 0.87633 0.87965 0.88569 0.88863 0.89328 Alpha virt. eigenvalues -- 0.90098 0.90492 0.91550 0.91976 0.92425 Alpha virt. eigenvalues -- 0.92607 0.92924 0.93444 0.94070 0.94450 Alpha virt. eigenvalues -- 0.95833 0.96215 0.96874 0.97487 0.97927 Alpha virt. eigenvalues -- 0.98568 0.99520 0.99995 1.00255 1.01020 Alpha virt. eigenvalues -- 1.02007 1.02186 1.03425 1.03549 1.04674 Alpha virt. eigenvalues -- 1.05174 1.05384 1.05764 1.06486 1.06715 Alpha virt. eigenvalues -- 1.07710 1.08131 1.09586 1.10160 1.10757 Alpha virt. eigenvalues -- 1.11454 1.11899 1.12164 1.13256 1.13671 Alpha virt. eigenvalues -- 1.13825 1.14858 1.15291 1.16019 1.16558 Alpha virt. eigenvalues -- 1.17497 1.17988 1.18851 1.19001 1.20184 Alpha virt. eigenvalues -- 1.21123 1.21248 1.22482 1.22948 1.24747 Alpha virt. eigenvalues -- 1.25055 1.25314 1.26011 1.27036 1.27942 Alpha virt. eigenvalues -- 1.28725 1.29501 1.30278 1.31470 1.31770 Alpha virt. eigenvalues -- 1.32595 1.33301 1.34056 1.34481 1.35337 Alpha virt. eigenvalues -- 1.35765 1.36918 1.37149 1.38356 1.39341 Alpha virt. eigenvalues -- 1.39372 1.41158 1.41495 1.41948 1.43341 Alpha virt. eigenvalues -- 1.43554 1.43927 1.44651 1.45039 1.46228 Alpha virt. eigenvalues -- 1.46778 1.47519 1.48645 1.48909 1.49503 Alpha virt. eigenvalues -- 1.50347 1.51429 1.51999 1.52388 1.53405 Alpha virt. eigenvalues -- 1.54109 1.54463 1.55255 1.56212 1.57236 Alpha virt. eigenvalues -- 1.57590 1.57977 1.59127 1.59759 1.60261 Alpha virt. eigenvalues -- 1.60643 1.61003 1.61670 1.61909 1.62094 Alpha virt. eigenvalues -- 1.63187 1.64354 1.65315 1.65932 1.66456 Alpha virt. eigenvalues -- 1.66671 1.67730 1.67984 1.68800 1.69908 Alpha virt. eigenvalues -- 1.70189 1.71644 1.71986 1.72701 1.73000 Alpha virt. eigenvalues -- 1.74199 1.74459 1.75107 1.76882 1.77334 Alpha virt. eigenvalues -- 1.78227 1.78944 1.79595 1.80205 1.80737 Alpha virt. eigenvalues -- 1.81035 1.81724 1.83112 1.83532 1.84410 Alpha virt. eigenvalues -- 1.85117 1.87116 1.87513 1.88708 1.88856 Alpha virt. eigenvalues -- 1.89487 1.90100 1.90839 1.91449 1.93186 Alpha virt. eigenvalues -- 1.93374 1.94474 1.95420 1.96312 1.96739 Alpha virt. eigenvalues -- 1.97602 1.99590 2.00399 2.01011 2.02050 Alpha virt. eigenvalues -- 2.02701 2.02843 2.04053 2.05396 2.06788 Alpha virt. eigenvalues -- 2.07715 2.08111 2.08957 2.09298 2.10447 Alpha virt. eigenvalues -- 2.11621 2.12359 2.14074 2.14421 2.15326 Alpha virt. eigenvalues -- 2.15787 2.16465 2.18088 2.19363 2.20029 Alpha virt. eigenvalues -- 2.20940 2.21877 2.22362 2.23695 2.24823 Alpha virt. eigenvalues -- 2.25549 2.26597 2.27029 2.28148 2.29943 Alpha virt. eigenvalues -- 2.30501 2.32380 2.33112 2.33479 2.34819 Alpha virt. eigenvalues -- 2.36258 2.37292 2.37963 2.39851 2.40737 Alpha virt. eigenvalues -- 2.42902 2.44639 2.45373 2.47889 2.48344 Alpha virt. eigenvalues -- 2.50025 2.51154 2.51928 2.53117 2.55033 Alpha virt. eigenvalues -- 2.56421 2.58084 2.59807 2.60093 2.61989 Alpha virt. eigenvalues -- 2.63667 2.65322 2.67938 2.69982 2.70179 Alpha virt. eigenvalues -- 2.71561 2.75315 2.76819 2.78970 2.80118 Alpha virt. eigenvalues -- 2.82046 2.83063 2.87288 2.87616 2.90554 Alpha virt. eigenvalues -- 2.93015 2.94194 2.96808 2.97320 3.00334 Alpha virt. eigenvalues -- 3.01842 3.02028 3.05157 3.06246 3.09841 Alpha virt. eigenvalues -- 3.10127 3.13430 3.15326 3.20664 3.21269 Alpha virt. eigenvalues -- 3.23757 3.25615 3.27410 3.27556 3.29208 Alpha virt. eigenvalues -- 3.31023 3.32443 3.34111 3.35933 3.37915 Alpha virt. eigenvalues -- 3.38681 3.39177 3.41431 3.42791 3.43911 Alpha virt. eigenvalues -- 3.44877 3.46053 3.46921 3.47797 3.48522 Alpha virt. eigenvalues -- 3.50471 3.51219 3.51597 3.53561 3.55056 Alpha virt. eigenvalues -- 3.55534 3.57181 3.57841 3.58705 3.59329 Alpha virt. eigenvalues -- 3.60123 3.60629 3.61329 3.62118 3.62447 Alpha virt. eigenvalues -- 3.65388 3.65743 3.67845 3.68578 3.70672 Alpha virt. eigenvalues -- 3.71119 3.72225 3.73391 3.74163 3.75312 Alpha virt. eigenvalues -- 3.75580 3.76688 3.77497 3.78682 3.80111 Alpha virt. eigenvalues -- 3.81865 3.84014 3.84385 3.84998 3.86826 Alpha virt. eigenvalues -- 3.87238 3.87927 3.90014 3.91458 3.92433 Alpha virt. eigenvalues -- 3.92934 3.94552 3.95455 3.96888 3.97789 Alpha virt. eigenvalues -- 3.99054 4.00008 4.00984 4.02906 4.03392 Alpha virt. eigenvalues -- 4.04654 4.04868 4.05628 4.06936 4.08319 Alpha virt. eigenvalues -- 4.09251 4.11104 4.12056 4.13182 4.14145 Alpha virt. eigenvalues -- 4.15006 4.16586 4.17771 4.18431 4.19668 Alpha virt. eigenvalues -- 4.20849 4.22989 4.23815 4.25706 4.27219 Alpha virt. eigenvalues -- 4.27961 4.31140 4.31986 4.32851 4.34459 Alpha virt. eigenvalues -- 4.35993 4.37201 4.39106 4.40618 4.41329 Alpha virt. eigenvalues -- 4.44062 4.45031 4.45604 4.47143 4.48207 Alpha virt. eigenvalues -- 4.49995 4.50391 4.53323 4.55103 4.55419 Alpha virt. eigenvalues -- 4.56358 4.58451 4.59014 4.60151 4.61056 Alpha virt. eigenvalues -- 4.62803 4.64072 4.65415 4.66598 4.67520 Alpha virt. eigenvalues -- 4.69147 4.70200 4.70822 4.72558 4.74741 Alpha virt. eigenvalues -- 4.75479 4.77331 4.78080 4.80468 4.81487 Alpha virt. eigenvalues -- 4.82294 4.84513 4.86262 4.87928 4.89306 Alpha virt. eigenvalues -- 4.89992 4.90111 4.93259 4.94105 4.96389 Alpha virt. eigenvalues -- 4.97118 4.99439 4.99708 5.01626 5.03367 Alpha virt. eigenvalues -- 5.04989 5.07345 5.08328 5.09644 5.11156 Alpha virt. eigenvalues -- 5.11686 5.12525 5.13623 5.14761 5.17120 Alpha virt. eigenvalues -- 5.17782 5.18731 5.19493 5.21534 5.22050 Alpha virt. eigenvalues -- 5.25690 5.26650 5.27535 5.27934 5.29898 Alpha virt. eigenvalues -- 5.30798 5.32031 5.33557 5.35964 5.38093 Alpha virt. eigenvalues -- 5.39075 5.41925 5.44260 5.45528 5.48033 Alpha virt. eigenvalues -- 5.48979 5.51259 5.53377 5.55329 5.56581 Alpha virt. eigenvalues -- 5.59359 5.60679 5.61440 5.62430 5.66538 Alpha virt. eigenvalues -- 5.69161 5.70080 5.77570 5.80037 5.81831 Alpha virt. eigenvalues -- 5.84431 5.85404 5.89500 5.90886 5.91800 Alpha virt. eigenvalues -- 5.92661 5.94769 5.95674 5.99268 6.00206 Alpha virt. eigenvalues -- 6.01487 6.06105 6.06834 6.07961 6.10568 Alpha virt. eigenvalues -- 6.12358 6.17466 6.26882 6.28932 6.29428 Alpha virt. eigenvalues -- 6.31964 6.42355 6.44593 6.45533 6.48985 Alpha virt. eigenvalues -- 6.52386 6.54008 6.58532 6.60578 6.62755 Alpha virt. eigenvalues -- 6.65198 6.66303 6.66592 6.67640 6.69431 Alpha virt. eigenvalues -- 6.72734 6.76038 6.79364 6.82770 6.84076 Alpha virt. eigenvalues -- 6.85059 6.95334 6.99626 7.02575 7.07030 Alpha virt. eigenvalues -- 7.08382 7.17518 7.19955 7.21501 7.23987 Alpha virt. eigenvalues -- 7.29617 7.31072 7.37288 7.43981 7.49065 Alpha virt. eigenvalues -- 7.51937 7.67390 7.84426 7.93071 8.03545 Alpha virt. eigenvalues -- 8.33735 8.41361 13.72329 15.85598 16.33258 Alpha virt. eigenvalues -- 17.57382 17.81329 17.94484 18.47173 18.61131 Alpha virt. eigenvalues -- 19.77067 Beta occ. eigenvalues -- -19.35375 -19.29687 -19.25907 -10.36015 -10.34606 Beta occ. eigenvalues -- -10.29342 -10.28283 -10.28257 -10.27540 -1.27042 Beta occ. eigenvalues -- -1.13535 -0.97047 -0.87980 -0.85657 -0.79960 Beta occ. eigenvalues -- -0.79706 -0.70440 -0.65775 -0.61950 -0.59214 Beta occ. eigenvalues -- -0.57450 -0.55370 -0.53276 -0.52767 -0.50340 Beta occ. eigenvalues -- -0.49405 -0.48377 -0.47444 -0.46587 -0.45947 Beta occ. eigenvalues -- -0.45667 -0.43830 -0.42238 -0.40349 -0.36776 Beta occ. eigenvalues -- -0.33798 Beta virt. eigenvalues -- -0.02271 0.02716 0.03384 0.03753 0.04378 Beta virt. eigenvalues -- 0.05198 0.05246 0.05588 0.06071 0.07136 Beta virt. eigenvalues -- 0.07464 0.07668 0.08178 0.09158 0.09725 Beta virt. eigenvalues -- 0.10287 0.11226 0.11684 0.11941 0.12727 Beta virt. eigenvalues -- 0.12809 0.13337 0.13444 0.13807 0.14184 Beta virt. eigenvalues -- 0.14634 0.14688 0.15204 0.15483 0.15958 Beta virt. eigenvalues -- 0.17038 0.17611 0.17800 0.18772 0.19227 Beta virt. eigenvalues -- 0.19645 0.20108 0.20486 0.20596 0.21296 Beta virt. eigenvalues -- 0.21514 0.22239 0.22465 0.22892 0.23621 Beta virt. eigenvalues -- 0.24169 0.24348 0.24685 0.25753 0.26364 Beta virt. eigenvalues -- 0.26610 0.26942 0.27367 0.28068 0.28408 Beta virt. eigenvalues -- 0.29056 0.29268 0.30165 0.30734 0.31107 Beta virt. eigenvalues -- 0.31798 0.32042 0.32515 0.32938 0.33549 Beta virt. eigenvalues -- 0.33941 0.34370 0.35050 0.35335 0.35509 Beta virt. eigenvalues -- 0.36068 0.36372 0.36987 0.37382 0.37902 Beta virt. eigenvalues -- 0.38334 0.38798 0.38935 0.39679 0.39776 Beta virt. eigenvalues -- 0.40167 0.40278 0.40768 0.41429 0.41473 Beta virt. eigenvalues -- 0.41673 0.42299 0.43025 0.43312 0.43729 Beta virt. eigenvalues -- 0.43874 0.44314 0.45309 0.45378 0.45982 Beta virt. eigenvalues -- 0.46246 0.46908 0.47784 0.47902 0.48148 Beta virt. eigenvalues -- 0.48726 0.49301 0.49756 0.50247 0.50330 Beta virt. eigenvalues -- 0.50589 0.51061 0.51797 0.52480 0.53103 Beta virt. eigenvalues -- 0.54020 0.54233 0.54790 0.55147 0.55699 Beta virt. eigenvalues -- 0.55740 0.56024 0.56971 0.57271 0.57579 Beta virt. eigenvalues -- 0.58902 0.59902 0.60477 0.60770 0.61379 Beta virt. eigenvalues -- 0.61795 0.63052 0.63081 0.64150 0.64418 Beta virt. eigenvalues -- 0.64947 0.65281 0.66366 0.67092 0.67302 Beta virt. eigenvalues -- 0.68166 0.69519 0.70085 0.70724 0.71071 Beta virt. eigenvalues -- 0.71773 0.72171 0.73141 0.73661 0.74139 Beta virt. eigenvalues -- 0.74659 0.75040 0.76216 0.76228 0.77221 Beta virt. eigenvalues -- 0.78119 0.78364 0.79132 0.79477 0.80688 Beta virt. eigenvalues -- 0.81336 0.82038 0.82694 0.82978 0.83295 Beta virt. eigenvalues -- 0.84160 0.85035 0.85240 0.85840 0.86059 Beta virt. eigenvalues -- 0.86873 0.87721 0.87993 0.88628 0.88913 Beta virt. eigenvalues -- 0.89369 0.90132 0.90530 0.91709 0.92054 Beta virt. eigenvalues -- 0.92433 0.92678 0.92968 0.93541 0.94128 Beta virt. eigenvalues -- 0.94486 0.95877 0.96297 0.97038 0.97569 Beta virt. eigenvalues -- 0.97980 0.98659 0.99613 1.00033 1.00319 Beta virt. eigenvalues -- 1.01107 1.02087 1.02252 1.03495 1.03618 Beta virt. eigenvalues -- 1.04860 1.05248 1.05486 1.05785 1.06632 Beta virt. eigenvalues -- 1.06759 1.07801 1.08240 1.09608 1.10205 Beta virt. eigenvalues -- 1.10796 1.11486 1.11972 1.12200 1.13316 Beta virt. eigenvalues -- 1.13688 1.13866 1.14901 1.15304 1.16029 Beta virt. eigenvalues -- 1.16595 1.17520 1.18001 1.18881 1.19035 Beta virt. eigenvalues -- 1.20211 1.21154 1.21306 1.22542 1.22992 Beta virt. eigenvalues -- 1.24778 1.25076 1.25390 1.26061 1.27134 Beta virt. eigenvalues -- 1.28004 1.28757 1.29550 1.30326 1.31481 Beta virt. eigenvalues -- 1.31809 1.32626 1.33359 1.34118 1.34520 Beta virt. eigenvalues -- 1.35352 1.35893 1.37021 1.37175 1.38485 Beta virt. eigenvalues -- 1.39353 1.39457 1.41226 1.41543 1.42108 Beta virt. eigenvalues -- 1.43415 1.43782 1.44004 1.44687 1.45149 Beta virt. eigenvalues -- 1.46352 1.46834 1.47697 1.48697 1.48943 Beta virt. eigenvalues -- 1.49663 1.50507 1.51529 1.52059 1.52412 Beta virt. eigenvalues -- 1.53501 1.54305 1.54608 1.55402 1.56256 Beta virt. eigenvalues -- 1.57262 1.57611 1.58050 1.59142 1.59800 Beta virt. eigenvalues -- 1.60291 1.60684 1.61065 1.61753 1.61969 Beta virt. eigenvalues -- 1.62157 1.63235 1.64405 1.65379 1.65965 Beta virt. eigenvalues -- 1.66524 1.66727 1.67797 1.68152 1.68893 Beta virt. eigenvalues -- 1.69989 1.70277 1.71693 1.72080 1.72790 Beta virt. eigenvalues -- 1.73224 1.74288 1.74559 1.75174 1.76990 Beta virt. eigenvalues -- 1.77375 1.78303 1.78992 1.79674 1.80243 Beta virt. eigenvalues -- 1.80795 1.81104 1.81790 1.83204 1.83565 Beta virt. eigenvalues -- 1.84458 1.85259 1.87173 1.87580 1.88777 Beta virt. eigenvalues -- 1.88910 1.89595 1.90180 1.90944 1.91535 Beta virt. eigenvalues -- 1.93261 1.93419 1.94601 1.95672 1.96430 Beta virt. eigenvalues -- 1.97037 1.97768 1.99662 2.00670 2.01063 Beta virt. eigenvalues -- 2.02165 2.02851 2.02949 2.04181 2.05461 Beta virt. eigenvalues -- 2.06948 2.07779 2.08230 2.09010 2.09555 Beta virt. eigenvalues -- 2.10776 2.11848 2.12534 2.14293 2.14591 Beta virt. eigenvalues -- 2.15480 2.16102 2.16796 2.18565 2.19497 Beta virt. eigenvalues -- 2.20551 2.21080 2.22210 2.23256 2.24027 Beta virt. eigenvalues -- 2.25280 2.25693 2.26826 2.27431 2.28472 Beta virt. eigenvalues -- 2.30188 2.30614 2.32664 2.33252 2.33991 Beta virt. eigenvalues -- 2.35218 2.36657 2.37707 2.38159 2.40303 Beta virt. eigenvalues -- 2.40961 2.43012 2.44761 2.45616 2.48076 Beta virt. eigenvalues -- 2.48506 2.50276 2.51384 2.52063 2.53357 Beta virt. eigenvalues -- 2.55345 2.56662 2.58295 2.59979 2.60371 Beta virt. eigenvalues -- 2.62410 2.64133 2.65546 2.68294 2.70315 Beta virt. eigenvalues -- 2.70631 2.71811 2.75511 2.77020 2.79261 Beta virt. eigenvalues -- 2.80341 2.82294 2.83212 2.87458 2.87755 Beta virt. eigenvalues -- 2.90609 2.93168 2.94411 2.96971 2.97654 Beta virt. eigenvalues -- 3.00492 3.02146 3.02326 3.05439 3.06590 Beta virt. eigenvalues -- 3.10140 3.10257 3.13651 3.15516 3.20747 Beta virt. eigenvalues -- 3.21323 3.23878 3.25977 3.27637 3.27957 Beta virt. eigenvalues -- 3.29491 3.31219 3.32736 3.34513 3.36067 Beta virt. eigenvalues -- 3.37991 3.38809 3.39287 3.41536 3.42984 Beta virt. eigenvalues -- 3.43997 3.45094 3.46092 3.47047 3.47852 Beta virt. eigenvalues -- 3.48833 3.50559 3.51278 3.51671 3.53635 Beta virt. eigenvalues -- 3.55155 3.55566 3.57285 3.57901 3.58801 Beta virt. eigenvalues -- 3.59395 3.60164 3.60676 3.61416 3.62154 Beta virt. eigenvalues -- 3.62497 3.65447 3.65857 3.67898 3.68623 Beta virt. eigenvalues -- 3.70800 3.71187 3.72272 3.73479 3.74219 Beta virt. eigenvalues -- 3.75338 3.75679 3.76752 3.77554 3.78752 Beta virt. eigenvalues -- 3.80131 3.81907 3.84048 3.84458 3.85065 Beta virt. eigenvalues -- 3.86888 3.87347 3.87989 3.90175 3.91510 Beta virt. eigenvalues -- 3.92487 3.92989 3.94580 3.95512 3.96945 Beta virt. eigenvalues -- 3.97860 3.99111 4.00044 4.01106 4.03016 Beta virt. eigenvalues -- 4.03538 4.04710 4.04921 4.05689 4.06972 Beta virt. eigenvalues -- 4.08346 4.09295 4.11170 4.12084 4.13290 Beta virt. eigenvalues -- 4.14214 4.15115 4.16692 4.17816 4.18479 Beta virt. eigenvalues -- 4.19703 4.20941 4.23027 4.23981 4.25798 Beta virt. eigenvalues -- 4.27308 4.28076 4.31189 4.32067 4.32938 Beta virt. eigenvalues -- 4.34635 4.36058 4.37612 4.39143 4.40828 Beta virt. eigenvalues -- 4.41755 4.44179 4.45169 4.45653 4.47525 Beta virt. eigenvalues -- 4.48249 4.50114 4.50552 4.53436 4.55149 Beta virt. eigenvalues -- 4.55472 4.56647 4.58615 4.59480 4.60235 Beta virt. eigenvalues -- 4.61146 4.62944 4.64286 4.65504 4.66979 Beta virt. eigenvalues -- 4.67638 4.69443 4.70382 4.71055 4.72643 Beta virt. eigenvalues -- 4.74867 4.76331 4.77904 4.79226 4.80641 Beta virt. eigenvalues -- 4.81740 4.82448 4.84662 4.86465 4.88014 Beta virt. eigenvalues -- 4.89408 4.90116 4.90476 4.93561 4.94245 Beta virt. eigenvalues -- 4.96599 4.97224 4.99598 4.99944 5.01683 Beta virt. eigenvalues -- 5.03449 5.05132 5.07385 5.08418 5.09685 Beta virt. eigenvalues -- 5.11252 5.11754 5.12550 5.13661 5.14839 Beta virt. eigenvalues -- 5.17232 5.17909 5.18768 5.19522 5.21647 Beta virt. eigenvalues -- 5.22142 5.25803 5.26695 5.27588 5.27995 Beta virt. eigenvalues -- 5.29960 5.30845 5.32105 5.33687 5.36004 Beta virt. eigenvalues -- 5.38157 5.39127 5.41974 5.44322 5.45610 Beta virt. eigenvalues -- 5.48065 5.49015 5.51288 5.53411 5.55370 Beta virt. eigenvalues -- 5.56659 5.59373 5.60783 5.61486 5.62537 Beta virt. eigenvalues -- 5.66570 5.69251 5.70120 5.77671 5.80486 Beta virt. eigenvalues -- 5.82262 5.84625 5.85476 5.89610 5.91267 Beta virt. eigenvalues -- 5.91935 5.92691 5.95033 5.95732 5.99704 Beta virt. eigenvalues -- 6.00509 6.01529 6.06571 6.07423 6.08243 Beta virt. eigenvalues -- 6.11786 6.13511 6.17624 6.28815 6.30896 Beta virt. eigenvalues -- 6.32321 6.35081 6.42600 6.44882 6.46401 Beta virt. eigenvalues -- 6.50010 6.53517 6.55149 6.58784 6.61664 Beta virt. eigenvalues -- 6.63641 6.65803 6.66476 6.67790 6.69160 Beta virt. eigenvalues -- 6.70293 6.74054 6.76459 6.80399 6.82870 Beta virt. eigenvalues -- 6.89272 6.89877 6.96960 7.00142 7.05526 Beta virt. eigenvalues -- 7.08301 7.10579 7.17777 7.20131 7.23181 Beta virt. eigenvalues -- 7.27342 7.30497 7.31575 7.40063 7.45402 Beta virt. eigenvalues -- 7.49255 7.55031 7.67429 7.85432 7.93243 Beta virt. eigenvalues -- 8.04764 8.33741 8.42389 13.75113 15.86889 Beta virt. eigenvalues -- 16.33330 17.57398 17.81340 17.94518 18.47180 Beta virt. eigenvalues -- 18.61138 19.77102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406459 0.460423 -0.013674 -0.004716 -0.054831 0.003417 2 C 0.460423 7.329799 0.550519 0.432023 -0.682817 -0.158666 3 H -0.013674 0.550519 0.415344 0.006253 -0.120865 -0.042757 4 H -0.004716 0.432023 0.006253 0.381168 0.023064 -0.021672 5 C -0.054831 -0.682817 -0.120865 0.023064 7.608800 -0.886247 6 C 0.003417 -0.158666 -0.042757 -0.021672 -0.886247 7.074702 7 H -0.013755 -0.180511 -0.036905 -0.007121 -0.294558 0.485408 8 H -0.003943 -0.053028 -0.004020 -0.018361 -0.037210 0.234485 9 C 0.003472 -0.022154 0.001777 0.003625 0.228445 -0.230638 10 H -0.000098 0.005078 0.001021 0.000724 0.106067 -0.109115 11 C 0.000006 -0.007282 -0.001016 0.001119 -0.046619 0.095329 12 H 0.000053 0.000423 -0.000157 0.000041 -0.004826 0.001810 13 H -0.000046 -0.000373 -0.000083 0.000041 -0.001720 -0.001789 14 H 0.000180 0.001256 0.000094 0.000259 -0.001804 -0.006756 15 C -0.067247 -0.176786 0.002543 -0.028694 -0.916893 0.071581 16 H -0.010897 -0.082620 -0.004520 -0.008031 -0.181372 0.039424 17 H 0.001272 -0.031547 -0.002954 -0.005341 0.048654 0.007092 18 H -0.005309 0.021166 0.002336 0.001585 -0.145338 -0.036557 19 O -0.010121 0.092090 0.033408 -0.003326 -0.411384 0.060736 20 O 0.011325 0.068908 0.009393 -0.000379 -0.281657 0.012927 21 O -0.000583 -0.000474 0.000009 -0.001794 -0.054033 0.035598 22 H 0.000147 0.000684 -0.000040 0.000356 0.024083 -0.033243 7 8 9 10 11 12 1 H -0.013755 -0.003943 0.003472 -0.000098 0.000006 0.000053 2 C -0.180511 -0.053028 -0.022154 0.005078 -0.007282 0.000423 3 H -0.036905 -0.004020 0.001777 0.001021 -0.001016 -0.000157 4 H -0.007121 -0.018361 0.003625 0.000724 0.001119 0.000041 5 C -0.294558 -0.037210 0.228445 0.106067 -0.046619 -0.004826 6 C 0.485408 0.234485 -0.230638 -0.109115 0.095329 0.001810 7 H 0.696105 -0.000794 -0.043812 -0.026563 -0.026242 -0.002365 8 H -0.000794 0.447557 0.000621 0.016673 -0.046933 -0.002299 9 C -0.043812 0.000621 5.567219 0.475998 -0.347086 -0.014704 10 H -0.026563 0.016673 0.475998 0.521629 -0.117980 -0.003373 11 C -0.026242 -0.046933 -0.347086 -0.117980 6.447031 0.421275 12 H -0.002365 -0.002299 -0.014704 -0.003373 0.421275 0.335957 13 H 0.004672 -0.003839 -0.036131 -0.015528 0.427224 0.005496 14 H -0.014737 -0.009544 -0.032589 -0.009594 0.422635 0.006635 15 C 0.088120 0.035010 -0.059164 -0.040993 -0.009855 0.000718 16 H 0.009178 0.006315 -0.006049 -0.003418 0.000410 -0.000034 17 H 0.007382 -0.002081 0.003513 -0.001636 0.000445 0.000013 18 H 0.004394 0.000734 -0.008022 -0.009825 -0.003454 -0.000061 19 O 0.014011 -0.002169 -0.011095 -0.036620 0.008722 -0.000351 20 O -0.007437 -0.004390 -0.005033 0.005275 -0.001116 0.000330 21 O 0.016261 -0.014038 -0.122182 -0.043923 0.012549 0.004277 22 H -0.005520 -0.005709 0.011554 0.019170 0.023469 -0.003772 13 14 15 16 17 18 1 H -0.000046 0.000180 -0.067247 -0.010897 0.001272 -0.005309 2 C -0.000373 0.001256 -0.176786 -0.082620 -0.031547 0.021166 3 H -0.000083 0.000094 0.002543 -0.004520 -0.002954 0.002336 4 H 0.000041 0.000259 -0.028694 -0.008031 -0.005341 0.001585 5 C -0.001720 -0.001804 -0.916893 -0.181372 0.048654 -0.145338 6 C -0.001789 -0.006756 0.071581 0.039424 0.007092 -0.036557 7 H 0.004672 -0.014737 0.088120 0.009178 0.007382 0.004394 8 H -0.003839 -0.009544 0.035010 0.006315 -0.002081 0.000734 9 C -0.036131 -0.032589 -0.059164 -0.006049 0.003513 -0.008022 10 H -0.015528 -0.009594 -0.040993 -0.003418 -0.001636 -0.009825 11 C 0.427224 0.422635 -0.009855 0.000410 0.000445 -0.003454 12 H 0.005496 0.006635 0.000718 -0.000034 0.000013 -0.000061 13 H 0.341128 -0.005192 0.001297 0.000087 0.000083 0.000550 14 H -0.005192 0.392950 -0.001118 -0.000115 -0.000261 -0.000383 15 C 0.001297 -0.001118 6.990259 0.563966 0.317672 0.462088 16 H 0.000087 -0.000115 0.563966 0.407625 0.004826 0.003379 17 H 0.000083 -0.000261 0.317672 0.004826 0.369396 -0.027692 18 H 0.000550 -0.000383 0.462088 0.003379 -0.027692 0.423731 19 O 0.001053 -0.000091 0.115181 0.007640 -0.004877 0.036422 20 O -0.000153 -0.000072 0.037836 0.027516 0.000854 0.003118 21 O -0.000804 -0.000899 0.020285 0.001753 0.005524 0.002019 22 H 0.000842 0.011459 -0.011641 -0.000745 -0.000947 -0.000285 19 20 21 22 1 H -0.010121 0.011325 -0.000583 0.000147 2 C 0.092090 0.068908 -0.000474 0.000684 3 H 0.033408 0.009393 0.000009 -0.000040 4 H -0.003326 -0.000379 -0.001794 0.000356 5 C -0.411384 -0.281657 -0.054033 0.024083 6 C 0.060736 0.012927 0.035598 -0.033243 7 H 0.014011 -0.007437 0.016261 -0.005520 8 H -0.002169 -0.004390 -0.014038 -0.005709 9 C -0.011095 -0.005033 -0.122182 0.011554 10 H -0.036620 0.005275 -0.043923 0.019170 11 C 0.008722 -0.001116 0.012549 0.023469 12 H -0.000351 0.000330 0.004277 -0.003772 13 H 0.001053 -0.000153 -0.000804 0.000842 14 H -0.000091 -0.000072 -0.000899 0.011459 15 C 0.115181 0.037836 0.020285 -0.011641 16 H 0.007640 0.027516 0.001753 -0.000745 17 H -0.004877 0.000854 0.005524 -0.000947 18 H 0.036422 0.003118 0.002019 -0.000285 19 O 8.700917 -0.297720 0.002426 -0.001350 20 O -0.297720 8.888060 0.001162 -0.000208 21 O 0.002426 0.001162 8.604445 0.137207 22 H -0.001350 -0.000208 0.137207 0.803383 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002500 0.001648 -0.002266 0.003561 0.003254 -0.008971 2 C 0.001648 0.022559 -0.020254 0.020842 0.089708 -0.091127 3 H -0.002266 -0.020254 0.000240 0.000449 0.013817 0.003764 4 H 0.003561 0.020842 0.000449 -0.001286 -0.006380 -0.006516 5 C 0.003254 0.089708 0.013817 -0.006380 0.020113 -0.106849 6 C -0.008971 -0.091127 0.003764 -0.006516 -0.106849 0.164738 7 H -0.000108 -0.002209 0.002473 -0.003658 -0.089347 0.045560 8 H -0.001052 -0.009382 0.001117 -0.002188 -0.015477 0.005457 9 C 0.000081 0.000472 -0.000857 0.000840 -0.014978 -0.018199 10 H -0.000128 -0.002704 -0.000224 0.000022 -0.006139 -0.000372 11 C 0.000056 0.001615 0.000242 0.000116 0.009174 0.002880 12 H 0.000018 0.000501 0.000078 0.000038 0.002187 -0.000700 13 H 0.000021 0.000053 -0.000010 -0.000027 -0.000678 0.000862 14 H -0.000043 -0.000342 -0.000013 0.000071 0.003026 -0.000612 15 C 0.006628 0.036636 0.003457 -0.004342 0.053259 -0.002489 16 H 0.000040 -0.003586 0.000529 -0.001597 0.002345 0.007102 17 H -0.001817 -0.015185 -0.000251 -0.000396 -0.010844 0.009607 18 H 0.001407 0.015107 0.000185 0.000682 0.006779 -0.013117 19 O -0.007721 -0.061096 -0.000149 -0.000372 0.052350 0.025511 20 O 0.004835 0.013984 -0.003043 0.001631 -0.019306 -0.000335 21 O 0.000052 0.000629 0.000068 -0.000066 0.000613 0.001569 22 H -0.000040 0.000114 0.000016 0.000073 -0.000886 -0.001913 7 8 9 10 11 12 1 H -0.000108 -0.001052 0.000081 -0.000128 0.000056 0.000018 2 C -0.002209 -0.009382 0.000472 -0.002704 0.001615 0.000501 3 H 0.002473 0.001117 -0.000857 -0.000224 0.000242 0.000078 4 H -0.003658 -0.002188 0.000840 0.000022 0.000116 0.000038 5 C -0.089347 -0.015477 -0.014978 -0.006139 0.009174 0.002187 6 C 0.045560 0.005457 -0.018199 -0.000372 0.002880 -0.000700 7 H 0.045129 0.007124 0.018817 0.006711 -0.017260 -0.003402 8 H 0.007124 0.013802 -0.004714 -0.002087 0.003521 -0.000074 9 C 0.018817 -0.004714 0.032428 -0.001160 -0.019888 -0.002554 10 H 0.006711 -0.002087 -0.001160 0.002915 -0.002626 -0.000100 11 C -0.017260 0.003521 -0.019888 -0.002626 0.017535 0.002672 12 H -0.003402 -0.000074 -0.002554 -0.000100 0.002672 0.000983 13 H 0.001296 -0.000017 0.003708 0.000882 -0.004570 -0.000935 14 H -0.004198 0.000795 -0.005984 -0.001111 0.005352 0.001234 15 C -0.010500 0.000885 0.006720 0.003898 -0.000181 -0.000216 16 H 0.000668 0.000799 -0.000412 0.000275 -0.000115 -0.000023 17 H 0.002825 0.001369 -0.002665 0.000056 -0.000392 -0.000053 18 H -0.005085 -0.000328 0.004858 -0.000273 0.000679 0.000078 19 O 0.007973 0.003418 0.004288 0.001393 0.000381 0.000199 20 O -0.000479 -0.001218 -0.001584 0.000881 -0.000370 -0.000126 21 O 0.001591 -0.001342 0.001629 0.001671 -0.002009 -0.000309 22 H -0.001113 0.000169 -0.001202 -0.001632 0.002883 0.000282 13 14 15 16 17 18 1 H 0.000021 -0.000043 0.006628 0.000040 -0.001817 0.001407 2 C 0.000053 -0.000342 0.036636 -0.003586 -0.015185 0.015107 3 H -0.000010 -0.000013 0.003457 0.000529 -0.000251 0.000185 4 H -0.000027 0.000071 -0.004342 -0.001597 -0.000396 0.000682 5 C -0.000678 0.003026 0.053259 0.002345 -0.010844 0.006779 6 C 0.000862 -0.000612 -0.002489 0.007102 0.009607 -0.013117 7 H 0.001296 -0.004198 -0.010500 0.000668 0.002825 -0.005085 8 H -0.000017 0.000795 0.000885 0.000799 0.001369 -0.000328 9 C 0.003708 -0.005984 0.006720 -0.000412 -0.002665 0.004858 10 H 0.000882 -0.001111 0.003898 0.000275 0.000056 -0.000273 11 C -0.004570 0.005352 -0.000181 -0.000115 -0.000392 0.000679 12 H -0.000935 0.001234 -0.000216 -0.000023 -0.000053 0.000078 13 H 0.001397 -0.001306 -0.000188 -0.000014 0.000028 -0.000163 14 H -0.001306 0.002073 0.000516 0.000027 -0.000084 0.000234 15 C -0.000188 0.000516 -0.058802 -0.008777 0.015476 -0.014306 16 H -0.000014 0.000027 -0.008777 0.002833 0.008401 -0.009924 17 H 0.000028 -0.000084 0.015476 0.008401 -0.001853 -0.005200 18 H -0.000163 0.000234 -0.014306 -0.009924 -0.005200 0.018282 19 O -0.000247 0.000111 -0.027832 -0.007608 -0.001643 0.011219 20 O 0.000046 -0.000026 0.002645 0.006984 0.002797 -0.010773 21 O 0.000498 -0.000438 -0.001851 -0.000116 0.000895 -0.001491 22 H -0.000555 0.000637 0.000455 -0.000068 -0.000318 0.001416 19 20 21 22 1 H -0.007721 0.004835 0.000052 -0.000040 2 C -0.061096 0.013984 0.000629 0.000114 3 H -0.000149 -0.003043 0.000068 0.000016 4 H -0.000372 0.001631 -0.000066 0.000073 5 C 0.052350 -0.019306 0.000613 -0.000886 6 C 0.025511 -0.000335 0.001569 -0.001913 7 H 0.007973 -0.000479 0.001591 -0.001113 8 H 0.003418 -0.001218 -0.001342 0.000169 9 C 0.004288 -0.001584 0.001629 -0.001202 10 H 0.001393 0.000881 0.001671 -0.001632 11 C 0.000381 -0.000370 -0.002009 0.002883 12 H 0.000199 -0.000126 -0.000309 0.000282 13 H -0.000247 0.000046 0.000498 -0.000555 14 H 0.000111 -0.000026 -0.000438 0.000637 15 C -0.027832 0.002645 -0.001851 0.000455 16 H -0.007608 0.006984 -0.000116 -0.000068 17 H -0.001643 0.002797 0.000895 -0.000318 18 H 0.011219 -0.010773 -0.001491 0.001416 19 O 0.467516 -0.176013 -0.001226 0.000721 20 O -0.176013 0.888172 0.000224 -0.000167 21 O -0.001226 0.000224 0.000618 -0.000856 22 H 0.000721 -0.000167 -0.000856 0.001796 Mulliken charges and spin densities: 1 2 1 H 0.298466 -0.003046 2 C -1.566110 -0.002016 3 H 0.204294 -0.000633 4 H 0.249180 0.001496 5 C 2.083059 -0.014260 6 C -0.595068 0.015850 7 H 0.334788 0.002808 8 H 0.466962 0.000576 9 C 0.642435 -0.000357 10 H 0.267032 0.000145 11 C -1.252631 -0.000307 12 H 0.254912 -0.000222 13 H 0.283186 0.000080 14 H 0.247684 -0.000081 15 C -1.394165 0.001091 16 H 0.225682 -0.002237 17 H 0.310610 0.000754 18 H 0.275406 0.000263 19 O -0.293505 0.291172 20 O -0.468539 0.708758 21 O -0.604785 0.000353 22 H 0.031105 -0.000188 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.814170 -0.004199 5 C 2.083059 -0.014260 6 C 0.206682 0.019233 9 C 0.909468 -0.000211 11 C -0.466848 -0.000530 15 C -0.582467 -0.000129 19 O -0.293505 0.291172 20 O -0.468539 0.708758 21 O -0.573680 0.000165 APT charges: 1 1 H 0.012280 2 C -0.035142 3 H -0.002720 4 H 0.013989 5 C 0.455173 6 C -0.002908 7 H -0.006178 8 H 0.002186 9 C 0.486571 10 H -0.057425 11 C 0.004028 12 H -0.000911 13 H -0.028834 14 H -0.006591 15 C -0.044138 16 H 0.010981 17 H 0.023092 18 H 0.014319 19 O -0.332614 20 O -0.127377 21 O -0.617477 22 H 0.239695 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.011593 5 C 0.455173 6 C -0.006900 9 C 0.429146 11 C -0.032308 15 C 0.004253 19 O -0.332614 20 O -0.127377 21 O -0.377782 Electronic spatial extent (au): = 1429.6719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3205 Y= 0.5202 Z= 1.0417 Tot= 2.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1436 YY= -58.3442 ZZ= -54.6173 XY= 4.3981 XZ= 6.8519 YZ= -2.5999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2248 YY= -1.9759 ZZ= 1.7511 XY= 4.3981 XZ= 6.8519 YZ= -2.5999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6425 YYY= -2.7973 ZZZ= -7.9737 XYY= 0.7626 XXY= 6.6402 XXZ= -5.6948 XZZ= -6.9315 YZZ= 3.8235 YYZ= -0.2117 XYZ= -0.0516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.9963 YYYY= -355.0999 ZZZZ= -302.7719 XXXY= -20.9986 XXXZ= 46.0439 YYYX= -14.7792 YYYZ= -0.6874 ZZZX= 2.4604 ZZZY= -0.0685 XXYY= -262.0545 XXZZ= -238.7926 YYZZ= -107.4540 XXYZ= -20.6541 YYXZ= 8.1363 ZZXY= -9.6811 N-N= 5.057440870006D+02 E-N=-2.091786389721D+03 KE= 4.593273174911D+02 Exact polarizability: 100.480 0.584 83.163 -1.904 -0.101 83.299 Approx polarizability: 97.570 -1.313 91.125 -3.891 1.419 91.918 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00018 -0.80757 -0.28816 -0.26938 2 C(13) 0.00349 3.91955 1.39859 1.30742 3 H(1) -0.00022 -0.99700 -0.35575 -0.33256 4 H(1) -0.00033 -1.47788 -0.52734 -0.49297 5 C(13) -0.00921 -10.35561 -3.69514 -3.45426 6 C(13) -0.00097 -1.08926 -0.38867 -0.36334 7 H(1) -0.00013 -0.57379 -0.20474 -0.19140 8 H(1) -0.00040 -1.78100 -0.63550 -0.59408 9 C(13) 0.00027 0.30105 0.10742 0.10042 10 H(1) 0.00014 0.61851 0.22070 0.20631 11 C(13) 0.00008 0.09360 0.03340 0.03122 12 H(1) 0.00000 -0.01051 -0.00375 -0.00351 13 H(1) 0.00001 0.03789 0.01352 0.01264 14 H(1) 0.00003 0.13482 0.04811 0.04497 15 C(13) 0.00248 2.78982 0.99548 0.93059 16 H(1) -0.00006 -0.26345 -0.09400 -0.08788 17 H(1) -0.00045 -2.01117 -0.71764 -0.67086 18 H(1) -0.00026 -1.14050 -0.40696 -0.38043 19 O(17) 0.03981 -24.13060 -8.61040 -8.04910 20 O(17) 0.04019 -24.36055 -8.69245 -8.12580 21 O(17) 0.00024 -0.14298 -0.05102 -0.04769 22 H(1) 0.00000 -0.00992 -0.00354 -0.00331 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004592 -0.002849 0.007441 2 Atom 0.003112 -0.010659 0.007547 3 Atom -0.005272 -0.004835 0.010107 4 Atom -0.002711 -0.000124 0.002836 5 Atom -0.003923 0.002472 0.001451 6 Atom 0.002939 -0.003071 0.000132 7 Atom 0.003247 -0.005110 0.001863 8 Atom 0.000855 -0.001441 0.000586 9 Atom 0.005144 -0.003264 -0.001879 10 Atom 0.009457 -0.004999 -0.004458 11 Atom 0.002525 -0.001370 -0.001154 12 Atom 0.002339 -0.001124 -0.001215 13 Atom 0.001759 -0.000887 -0.000872 14 Atom 0.001418 -0.000905 -0.000513 15 Atom -0.009409 0.018722 -0.009313 16 Atom -0.006001 0.013693 -0.007692 17 Atom -0.002175 0.004275 -0.002100 18 Atom -0.001044 0.005812 -0.004767 19 Atom -0.463397 -0.232593 0.695990 20 Atom -0.794286 -0.446243 1.240529 21 Atom 0.002511 -0.000708 -0.001803 22 Atom 0.001623 -0.000523 -0.001101 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003516 0.004142 0.009646 2 Atom 0.004089 0.012037 0.010417 3 Atom -0.000078 0.000341 0.000454 4 Atom -0.000722 -0.000561 0.004761 5 Atom -0.005916 -0.005802 0.009147 6 Atom -0.003531 -0.006447 0.002109 7 Atom 0.000577 -0.007345 -0.000727 8 Atom -0.001931 -0.003082 0.001631 9 Atom -0.002160 -0.002453 0.000754 10 Atom -0.001828 0.001634 -0.000151 11 Atom 0.000209 -0.000918 -0.000118 12 Atom 0.001081 -0.000924 -0.000292 13 Atom 0.000056 -0.000139 -0.000009 14 Atom -0.000089 -0.000950 0.000026 15 Atom 0.000347 -0.004780 -0.005095 16 Atom -0.000934 -0.000800 0.002519 17 Atom -0.002727 -0.001455 0.002587 18 Atom -0.007022 0.001624 -0.002571 19 Atom -0.496718 0.781191 -0.901340 20 Atom -0.861867 1.418412 -1.674363 21 Atom -0.002827 -0.001105 0.000778 22 Atom -0.001293 0.000143 -0.000062 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.747 -1.694 -1.583 -0.2816 0.8558 -0.4339 1 H(1) Bbb -0.0058 -3.106 -1.108 -1.036 0.9214 0.1149 -0.3713 Bcc 0.0147 7.853 2.802 2.620 0.2679 0.5043 0.8209 Baa -0.0155 -2.082 -0.743 -0.694 0.0969 0.8871 -0.4513 2 C(13) Bbb -0.0057 -0.758 -0.271 -0.253 0.8126 -0.3324 -0.4787 Bcc 0.0212 2.840 1.013 0.947 0.5747 0.3204 0.7531 Baa -0.0053 -2.826 -1.008 -0.943 0.9811 0.1916 -0.0274 3 H(1) Bbb -0.0048 -2.578 -0.920 -0.860 -0.1923 0.9810 -0.0254 Bcc 0.0101 5.404 1.928 1.803 0.0220 0.0302 0.9993 Baa -0.0037 -1.973 -0.704 -0.658 0.2634 0.7903 -0.5533 4 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.9599 -0.1577 0.2317 Bcc 0.0064 3.428 1.223 1.144 -0.0959 0.5921 0.8001 Baa -0.0076 -1.025 -0.366 -0.342 0.8721 0.0724 0.4840 5 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 0.2749 0.7456 -0.6070 Bcc 0.0148 1.985 0.708 0.662 -0.4048 0.6624 0.6303 Baa -0.0054 -0.720 -0.257 -0.240 0.6573 0.4676 0.5910 6 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 -0.0915 0.8280 -0.5533 Bcc 0.0095 1.269 0.453 0.423 0.7480 -0.3096 -0.5870 Baa -0.0052 -2.786 -0.994 -0.929 0.1940 0.9349 0.2971 7 H(1) Bbb -0.0048 -2.544 -0.908 -0.848 0.6466 -0.3496 0.6780 Bcc 0.0100 5.329 1.902 1.778 0.7378 0.0605 -0.6723 Baa -0.0026 -1.368 -0.488 -0.456 0.6233 0.7499 0.2215 8 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 0.3937 -0.5458 0.7397 Bcc 0.0048 2.573 0.918 0.858 0.6756 -0.3738 -0.6355 Baa -0.0038 -0.511 -0.182 -0.170 0.2000 0.9717 -0.1257 9 C(13) Bbb -0.0026 -0.355 -0.127 -0.118 0.3144 0.0578 0.9475 Bcc 0.0065 0.866 0.309 0.289 0.9280 -0.2290 -0.2940 Baa -0.0052 -2.791 -0.996 -0.931 0.1327 0.9873 -0.0877 10 H(1) Bbb -0.0046 -2.476 -0.884 -0.826 -0.1015 0.1016 0.9896 Bcc 0.0099 5.267 1.879 1.757 0.9859 -0.1224 0.1137 Baa -0.0014 -0.194 -0.069 -0.065 0.1148 0.7381 0.6648 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.2068 -0.6723 0.7108 Bcc 0.0028 0.370 0.132 0.123 0.9716 0.0559 -0.2298 Baa -0.0015 -0.782 -0.279 -0.261 -0.0028 0.6555 0.7552 12 H(1) Bbb -0.0014 -0.754 -0.269 -0.251 -0.3544 0.7055 -0.6137 Bcc 0.0029 1.536 0.548 0.512 0.9351 0.2694 -0.2303 Baa -0.0009 -0.475 -0.170 -0.159 0.0052 0.8889 0.4581 13 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.0564 -0.4576 0.8874 Bcc 0.0018 0.943 0.336 0.314 0.9984 0.0213 -0.0525 Baa -0.0009 -0.488 -0.174 -0.163 0.2489 0.8066 0.5361 14 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2872 -0.5901 0.7545 Bcc 0.0018 0.966 0.345 0.322 0.9249 -0.0338 -0.3786 Baa -0.0145 -1.945 -0.694 -0.649 0.6774 0.1046 0.7281 15 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 0.7344 -0.1517 -0.6615 Bcc 0.0197 2.639 0.942 0.880 0.0413 0.9829 -0.1796 Baa -0.0082 -4.377 -1.562 -1.460 0.3036 -0.0961 0.9480 16 H(1) Bbb -0.0058 -3.113 -1.111 -1.038 0.9515 0.0837 -0.2962 Bcc 0.0140 7.490 2.673 2.498 -0.0509 0.9918 0.1169 Baa -0.0036 -1.921 -0.685 -0.641 0.7575 0.0484 0.6511 17 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 -0.5573 -0.4715 0.6835 Bcc 0.0063 3.361 1.199 1.121 -0.3401 0.8806 0.3301 Baa -0.0054 -2.899 -1.034 -0.967 0.8504 0.4836 -0.2075 18 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.0799 0.2710 0.9593 Bcc 0.0108 5.758 2.055 1.921 -0.5201 0.8323 -0.1918 Baa -0.8715 63.058 22.500 21.034 0.9020 0.3554 -0.2452 19 O(17) Bbb -0.7794 56.395 20.123 18.811 -0.1599 0.8024 0.5749 Bcc 1.6508 -119.452 -42.623 -39.845 0.4011 -0.4794 0.7806 Baa -1.5225 110.168 39.311 36.748 0.8973 0.0339 -0.4401 20 O(17) Bbb -1.4757 106.783 38.103 35.619 0.1846 0.8768 0.4441 Bcc 2.9982 -216.951 -77.414 -72.367 0.4009 -0.4797 0.7805 Baa -0.0024 0.173 0.062 0.058 0.4083 0.8443 -0.3470 21 O(17) Bbb -0.0020 0.148 0.053 0.049 0.3495 0.2066 0.9139 Bcc 0.0044 -0.322 -0.115 -0.107 0.8433 -0.4944 -0.2108 Baa -0.0011 -0.603 -0.215 -0.201 0.4249 0.8830 -0.1996 22 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 0.0437 0.2002 0.9788 Bcc 0.0022 1.194 0.426 0.398 0.9042 -0.4246 0.0465 --------------------------------------------------------------------------------- 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 --- -11.8365 -0.0012 -0.0011 -0.0008 4.3756 9.0502 Low frequencies --- 60.8397 88.3725 108.8958 Diagonal vibrational polarizability: 38.5418283 13.4888367 31.5866420 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 -- 60.7677 88.3697 108.8926 Red. masses -- 3.8507 3.5530 5.7421 Frc consts -- 0.0084 0.0163 0.0401 IR Inten -- 2.3408 5.0200 0.1494 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.09 0.04 0.06 -0.09 -0.03 0.02 0.01 -0.09 2 6 0.01 -0.12 0.03 0.07 -0.03 0.02 0.03 -0.11 -0.11 3 1 0.00 -0.17 -0.06 0.04 -0.04 0.00 0.09 -0.22 -0.28 4 1 0.03 -0.18 0.12 0.15 -0.03 0.04 -0.01 -0.26 0.06 5 6 0.00 0.01 0.04 0.02 0.05 0.06 0.00 0.05 -0.07 6 6 -0.01 0.02 0.03 0.00 0.18 0.08 0.00 0.07 -0.04 7 1 -0.01 0.05 0.11 -0.05 0.25 0.25 0.01 0.10 0.01 8 1 -0.03 0.08 -0.03 -0.02 0.32 -0.05 0.02 0.12 -0.07 9 6 0.01 -0.10 0.01 0.07 0.03 0.00 -0.04 0.01 0.00 10 1 0.00 -0.31 0.09 0.20 0.10 0.03 -0.07 0.01 -0.01 11 6 -0.05 0.07 0.18 0.16 -0.14 -0.12 0.03 -0.05 0.08 12 1 -0.12 0.06 0.41 0.32 -0.10 -0.12 0.09 -0.04 0.08 13 1 -0.04 -0.03 0.16 0.21 -0.25 -0.19 -0.02 -0.11 0.14 14 1 -0.04 0.30 0.11 0.03 -0.22 -0.15 0.08 -0.06 0.10 15 6 0.04 0.07 0.14 0.09 0.04 0.05 0.03 0.12 0.04 16 1 0.05 0.08 0.18 0.09 -0.06 -0.04 0.00 -0.02 -0.15 17 1 0.04 0.02 0.20 0.23 0.07 0.09 0.30 0.12 0.19 18 1 0.05 0.15 0.13 0.01 0.11 0.10 -0.17 0.31 0.17 19 8 -0.04 0.06 -0.05 -0.12 0.00 0.06 -0.10 0.15 -0.24 20 8 -0.06 0.10 -0.08 -0.18 -0.08 -0.08 0.18 -0.19 0.30 21 8 0.09 -0.10 -0.27 -0.09 -0.02 -0.03 -0.12 -0.02 0.00 22 1 0.09 -0.20 -0.27 -0.01 -0.10 -0.12 -0.16 -0.07 0.03 4 5 6 A A A Frequencies -- 180.4983 212.1678 250.5103 Red. masses -- 3.2269 1.1066 1.0644 Frc consts -- 0.0619 0.0293 0.0394 IR Inten -- 0.3105 0.9739 1.6573 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.25 0.21 -0.04 0.36 0.09 -0.03 0.40 0.07 2 6 -0.10 -0.08 0.09 -0.02 0.01 0.02 -0.01 -0.01 0.00 3 1 -0.31 -0.04 0.13 0.21 -0.14 -0.20 0.26 -0.19 -0.27 4 1 -0.07 -0.02 0.02 -0.27 -0.21 0.21 -0.28 -0.27 0.23 5 6 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.01 0.08 -0.11 0.00 0.00 -0.01 0.00 0.02 0.00 7 1 -0.06 0.10 -0.05 -0.01 0.01 0.01 -0.01 0.03 0.02 8 1 0.02 0.12 -0.13 -0.01 0.01 -0.02 0.00 0.04 -0.02 9 6 -0.08 0.05 -0.04 -0.01 0.00 0.00 0.01 0.01 -0.01 10 1 -0.16 0.07 -0.08 -0.01 0.00 -0.01 0.01 0.02 -0.01 11 6 0.03 -0.03 0.13 -0.01 0.01 0.00 0.04 -0.01 0.02 12 1 0.10 -0.02 0.03 -0.02 0.01 0.01 0.03 -0.02 -0.13 13 1 -0.11 -0.04 0.29 -0.01 0.01 0.00 -0.04 0.09 0.12 14 1 0.20 -0.09 0.21 -0.01 0.02 0.00 0.15 -0.12 0.10 15 6 0.19 -0.03 -0.03 0.02 -0.03 -0.03 -0.02 0.00 -0.01 16 1 0.23 -0.03 0.13 -0.04 -0.28 -0.37 0.01 0.20 0.24 17 1 0.08 -0.02 -0.10 0.44 0.06 0.11 -0.34 -0.05 -0.12 18 1 0.34 -0.05 -0.14 -0.31 0.14 0.20 0.22 -0.14 -0.17 19 8 0.10 -0.04 0.02 0.03 -0.02 0.03 -0.02 -0.01 0.01 20 8 0.06 0.07 -0.06 0.00 0.03 -0.03 -0.02 -0.02 0.00 21 8 -0.20 0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 22 1 -0.27 -0.04 0.06 -0.05 -0.01 0.04 0.10 0.03 -0.10 7 8 9 A A A Frequencies -- 253.8761 275.6452 278.4744 Red. masses -- 1.3187 1.3940 1.6872 Frc consts -- 0.0501 0.0624 0.0771 IR Inten -- 1.4429 55.9964 30.1016 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.05 -0.06 -0.02 0.15 0.10 0.07 -0.11 -0.16 2 6 0.05 -0.06 -0.03 -0.04 0.06 0.04 0.10 -0.05 -0.05 3 1 0.13 -0.12 -0.13 0.00 0.04 0.01 0.11 -0.04 -0.03 4 1 0.02 -0.14 0.06 -0.14 0.03 0.04 0.22 -0.03 -0.03 5 6 0.01 -0.03 0.00 0.01 0.03 -0.01 0.01 -0.04 0.03 6 6 0.00 0.04 0.03 0.02 -0.04 -0.04 -0.01 0.03 0.02 7 1 -0.04 0.07 0.10 0.07 -0.08 -0.14 -0.09 0.04 0.06 8 1 0.04 0.10 -0.01 -0.01 -0.13 0.02 0.01 0.08 -0.02 9 6 -0.01 0.02 0.03 0.02 -0.01 -0.03 0.01 0.04 -0.02 10 1 0.02 0.03 0.04 -0.01 -0.01 -0.04 0.02 0.01 0.00 11 6 -0.03 0.02 -0.03 0.02 0.01 0.00 0.02 0.03 -0.01 12 1 0.07 0.08 0.43 0.04 0.03 0.16 -0.04 0.00 -0.33 13 1 0.19 -0.33 -0.32 0.06 -0.12 -0.06 -0.11 0.26 0.15 14 1 -0.37 0.33 -0.26 -0.05 0.13 -0.06 0.21 -0.19 0.13 15 6 -0.02 -0.04 -0.02 0.03 0.06 0.04 -0.11 -0.03 0.03 16 1 -0.02 0.07 0.07 0.04 0.10 0.12 -0.15 0.05 -0.05 17 1 -0.18 -0.06 -0.08 -0.04 0.02 0.05 -0.12 -0.07 0.07 18 1 0.07 -0.13 -0.08 0.09 0.08 -0.01 -0.18 -0.06 0.09 19 8 0.03 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.04 0.05 20 8 0.04 0.05 0.02 -0.03 -0.09 -0.04 0.02 0.04 0.03 21 8 -0.06 0.01 0.01 0.04 -0.01 -0.01 -0.03 0.02 -0.10 22 1 -0.14 -0.04 0.08 -0.59 -0.11 0.62 -0.50 -0.14 0.37 10 11 12 A A A Frequencies -- 309.4181 323.6789 383.9082 Red. masses -- 3.0963 2.2209 2.4450 Frc consts -- 0.1747 0.1371 0.2123 IR Inten -- 11.3320 4.8426 3.7764 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.24 -0.18 0.02 0.07 -0.08 -0.02 0.01 0.28 2 6 0.15 0.11 -0.05 0.05 0.01 -0.03 -0.09 0.02 0.09 3 1 0.35 0.11 -0.03 0.12 -0.02 -0.08 -0.19 0.06 0.15 4 1 0.13 0.09 -0.03 0.05 -0.04 0.02 -0.22 0.06 0.00 5 6 0.06 0.01 0.02 0.00 0.03 0.00 0.05 -0.03 -0.02 6 6 0.01 -0.04 -0.04 -0.02 0.02 0.06 0.03 0.11 0.09 7 1 0.01 -0.08 -0.12 0.04 0.06 0.14 -0.06 0.25 0.40 8 1 0.00 -0.11 0.02 -0.02 0.08 0.01 0.13 0.40 -0.12 9 6 -0.08 -0.01 -0.02 -0.03 -0.08 0.06 0.02 -0.02 0.09 10 1 -0.10 0.00 -0.04 0.00 -0.11 0.09 0.08 -0.05 0.12 11 6 -0.14 0.04 -0.03 -0.15 -0.01 -0.07 -0.06 0.02 -0.05 12 1 -0.26 0.00 -0.06 -0.32 -0.07 -0.31 -0.20 -0.02 -0.19 13 1 -0.12 0.16 -0.04 -0.12 0.28 -0.08 0.00 0.23 -0.10 14 1 -0.12 0.06 -0.04 -0.13 -0.17 -0.02 -0.11 -0.08 -0.03 15 6 0.05 0.09 0.15 0.18 -0.02 -0.07 -0.08 0.01 0.02 16 1 0.06 0.18 0.22 0.24 -0.13 0.09 -0.12 0.13 -0.04 17 1 0.01 -0.02 0.27 0.13 0.07 -0.22 -0.13 -0.05 0.08 18 1 0.09 0.22 0.12 0.35 -0.07 -0.19 -0.15 -0.02 0.07 19 8 0.08 -0.05 0.07 -0.04 0.05 -0.01 0.07 0.00 -0.11 20 8 0.02 -0.12 -0.07 -0.02 0.07 0.04 0.09 -0.10 -0.11 21 8 -0.17 -0.03 0.00 0.03 -0.07 0.02 0.00 -0.04 0.01 22 1 0.19 -0.02 -0.37 -0.23 -0.11 0.29 -0.03 -0.10 0.04 13 14 15 A A A Frequencies -- 420.0579 421.7127 475.8452 Red. masses -- 3.0257 2.5689 2.7322 Frc consts -- 0.3146 0.2692 0.3645 IR Inten -- 4.3169 9.8442 6.7825 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.39 -0.03 0.09 -0.05 0.22 0.00 -0.04 -0.01 2 6 0.02 0.16 0.02 0.06 -0.02 0.15 0.00 -0.02 0.00 3 1 0.30 0.29 0.26 -0.01 -0.05 0.10 -0.03 -0.05 -0.06 4 1 -0.20 0.27 -0.19 0.06 -0.05 0.18 0.05 -0.05 0.07 5 6 -0.02 -0.17 0.05 0.07 0.05 0.10 -0.01 0.05 0.01 6 6 -0.04 -0.04 0.06 0.07 -0.08 0.03 -0.03 -0.03 0.08 7 1 -0.17 -0.04 0.08 0.12 -0.22 -0.29 0.05 -0.15 -0.21 8 1 0.03 0.01 0.04 0.03 -0.35 0.25 0.09 -0.27 0.32 9 6 -0.01 0.06 0.01 0.05 0.03 0.02 -0.13 0.09 0.16 10 1 0.02 0.06 0.03 0.08 0.04 0.03 -0.10 -0.02 0.21 11 6 0.05 -0.01 0.02 0.02 0.08 -0.02 -0.07 -0.15 0.02 12 1 0.17 0.03 0.01 -0.11 0.05 -0.03 0.27 -0.06 -0.16 13 1 0.03 -0.10 0.03 0.04 0.20 -0.03 0.01 -0.31 -0.08 14 1 0.04 -0.05 0.03 0.03 0.12 -0.03 -0.29 -0.48 0.04 15 6 0.07 -0.17 0.11 -0.03 -0.07 -0.09 0.01 0.03 -0.03 16 1 0.11 -0.25 0.20 -0.06 -0.10 -0.21 0.02 -0.01 -0.02 17 1 0.10 -0.17 0.12 -0.05 0.07 -0.30 0.02 0.07 -0.07 18 1 0.15 -0.09 0.05 -0.07 -0.36 -0.05 0.02 0.00 -0.03 19 8 -0.07 -0.02 -0.18 -0.04 0.13 -0.05 0.06 0.02 0.00 20 8 0.02 0.06 0.01 -0.02 -0.04 -0.02 0.05 -0.05 -0.05 21 8 -0.03 0.06 -0.06 -0.14 -0.03 -0.04 0.06 0.13 -0.13 22 1 -0.07 -0.02 -0.03 -0.03 -0.19 -0.16 -0.03 0.05 -0.05 16 17 18 A A A Frequencies -- 506.7513 609.1040 751.6623 Red. masses -- 2.6808 3.0727 5.1851 Frc consts -- 0.4056 0.6717 1.7261 IR Inten -- 6.9610 6.2485 5.5045 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.01 0.01 0.17 0.04 0.37 0.16 0.02 0.24 2 6 0.13 0.01 0.11 0.07 0.00 0.08 0.14 0.01 0.19 3 1 0.20 0.00 0.11 -0.04 0.06 0.17 0.13 0.01 0.19 4 1 0.21 0.01 0.14 -0.19 0.04 -0.07 0.15 -0.01 0.23 5 6 0.05 0.02 0.11 0.19 -0.09 -0.12 -0.04 0.08 0.07 6 6 -0.08 0.04 -0.10 0.17 0.03 -0.12 -0.11 0.01 0.09 7 1 -0.16 0.16 0.17 0.17 0.03 -0.12 -0.05 -0.06 -0.06 8 1 -0.20 0.25 -0.31 0.30 0.03 -0.09 -0.29 -0.15 0.17 9 6 -0.11 -0.05 -0.14 -0.04 0.01 0.04 -0.01 -0.01 -0.05 10 1 -0.22 -0.02 -0.19 -0.18 -0.04 0.00 0.09 0.02 -0.02 11 6 -0.08 -0.09 0.03 -0.09 -0.06 0.01 0.00 0.00 -0.01 12 1 0.04 -0.05 0.11 -0.05 -0.06 -0.07 0.00 0.00 0.07 13 1 -0.16 -0.26 0.11 0.00 -0.05 -0.09 -0.09 -0.05 0.10 14 1 0.01 -0.04 0.04 -0.23 -0.19 -0.01 0.14 0.10 0.01 15 6 -0.03 -0.06 0.00 0.00 0.01 -0.02 0.01 0.23 -0.13 16 1 -0.07 -0.06 -0.11 -0.10 0.34 -0.15 0.00 0.27 -0.14 17 1 -0.07 0.03 -0.15 -0.13 -0.20 0.20 -0.01 0.26 -0.15 18 1 -0.08 -0.29 0.04 -0.18 0.05 0.10 -0.01 0.24 -0.12 19 8 0.01 0.11 -0.02 -0.11 -0.04 0.01 -0.04 -0.34 -0.19 20 8 0.01 -0.05 -0.04 -0.10 0.08 0.10 0.03 0.07 0.03 21 8 0.09 0.04 0.04 0.01 0.03 -0.02 0.01 -0.01 0.01 22 1 0.04 0.30 0.11 0.02 0.03 -0.03 0.00 0.06 0.02 19 20 21 A A A Frequencies -- 830.0193 881.1653 900.7931 Red. masses -- 2.7560 2.0920 2.1150 Frc consts -- 1.1187 0.9570 1.0111 IR Inten -- 7.1433 1.7931 7.5321 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.01 -0.23 -0.01 0.02 -0.06 -0.12 -0.05 -0.21 2 6 -0.04 0.03 0.00 0.04 -0.01 0.07 -0.04 0.02 0.03 3 1 0.03 -0.04 -0.11 0.18 0.01 0.13 0.06 -0.05 -0.07 4 1 0.17 -0.01 0.12 0.10 0.02 0.05 0.21 -0.02 0.16 5 6 -0.05 0.13 0.08 -0.04 -0.06 -0.02 -0.07 0.05 0.07 6 6 0.04 0.21 -0.16 -0.07 -0.06 -0.11 0.17 -0.12 -0.07 7 1 0.22 0.05 -0.56 -0.21 0.02 0.07 0.14 0.08 0.38 8 1 -0.03 -0.19 0.16 0.00 0.11 -0.23 0.18 0.24 -0.36 9 6 0.01 0.02 0.04 -0.07 0.03 0.10 0.05 -0.04 0.02 10 1 -0.07 -0.11 0.06 -0.27 -0.16 0.08 -0.16 0.03 -0.08 11 6 0.00 0.00 0.03 0.10 0.14 0.02 -0.01 -0.03 0.03 12 1 -0.06 -0.02 -0.10 0.40 0.21 -0.28 -0.14 -0.07 -0.03 13 1 0.17 0.13 -0.15 0.32 0.06 -0.24 0.11 0.10 -0.10 14 1 -0.22 -0.11 -0.02 -0.24 -0.25 0.01 -0.15 -0.06 -0.02 15 6 -0.01 -0.12 0.11 -0.01 0.05 -0.04 -0.05 0.04 0.03 16 1 -0.04 -0.10 0.03 0.02 -0.01 0.01 0.04 -0.30 0.11 17 1 -0.06 -0.07 0.01 0.04 0.06 -0.03 0.10 0.27 -0.20 18 1 -0.06 -0.29 0.15 0.04 0.13 -0.08 0.12 -0.04 -0.08 19 8 0.00 -0.10 -0.07 0.00 0.03 0.02 -0.01 -0.06 -0.03 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 21 8 0.04 -0.08 0.03 0.02 -0.10 0.01 -0.04 0.11 -0.03 22 1 0.05 -0.01 0.03 0.04 -0.13 -0.01 -0.04 -0.08 -0.05 22 23 24 A A A Frequencies -- 956.8012 970.8569 1002.0664 Red. masses -- 1.4406 1.8363 1.6494 Frc consts -- 0.7771 1.0198 0.9758 IR Inten -- 0.5821 9.2381 7.5986 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.19 0.16 0.08 -0.08 0.15 -0.15 0.07 -0.26 2 6 0.06 0.09 0.06 -0.01 0.04 -0.07 -0.03 -0.04 0.07 3 1 -0.21 -0.10 -0.26 -0.29 -0.03 -0.23 0.32 0.01 0.20 4 1 0.26 -0.12 0.38 -0.06 -0.06 0.04 0.12 0.07 -0.02 5 6 -0.05 0.03 -0.08 0.05 0.09 0.03 -0.06 -0.07 -0.02 6 6 0.00 0.00 0.01 0.08 -0.05 0.07 0.09 0.06 -0.01 7 1 0.04 0.00 0.00 0.19 0.02 0.22 0.08 0.01 -0.11 8 1 0.04 0.01 0.01 0.04 0.05 -0.03 0.42 0.02 0.14 9 6 0.00 0.00 0.00 -0.10 0.01 -0.05 -0.01 0.08 -0.02 10 1 0.03 0.02 0.01 -0.16 -0.04 -0.06 0.17 0.11 0.04 11 6 0.00 0.00 -0.01 -0.03 0.11 -0.05 -0.08 0.00 -0.06 12 1 0.00 0.00 0.02 0.53 0.27 -0.10 0.15 0.07 0.09 13 1 -0.03 -0.01 0.03 -0.20 -0.33 0.10 -0.33 -0.26 0.21 14 1 0.04 0.03 0.00 0.11 -0.13 0.08 0.20 0.04 0.04 15 6 -0.05 -0.10 -0.04 0.01 -0.02 0.06 -0.05 0.04 -0.02 16 1 0.06 -0.14 0.32 -0.01 -0.04 -0.03 0.02 -0.19 0.10 17 1 0.09 -0.30 0.31 -0.02 0.05 -0.06 0.09 0.13 -0.07 18 1 0.09 0.42 -0.16 -0.02 -0.21 0.09 0.10 0.14 -0.13 19 8 0.00 0.01 -0.01 -0.01 -0.05 -0.02 0.00 0.02 0.01 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.07 0.01 0.02 -0.08 0.01 22 1 0.00 0.00 0.00 0.01 0.04 0.00 0.03 -0.05 0.01 25 26 27 A A A Frequencies -- 1021.4587 1081.8643 1112.4451 Red. masses -- 1.3343 1.8612 1.8489 Frc consts -- 0.8202 1.2834 1.3481 IR Inten -- 2.6178 2.2752 2.5791 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.04 -0.43 0.04 -0.12 0.04 -0.04 0.08 -0.04 2 6 -0.09 0.02 0.05 0.00 0.07 -0.03 -0.01 -0.05 -0.01 3 1 0.20 -0.06 -0.06 -0.21 -0.06 -0.25 0.08 0.04 0.14 4 1 0.32 0.03 0.18 0.08 -0.07 0.17 -0.11 0.04 -0.15 5 6 0.01 0.00 0.01 0.04 -0.01 0.02 -0.01 0.02 0.06 6 6 0.00 -0.03 0.02 -0.06 -0.07 -0.08 0.03 0.02 0.04 7 1 0.11 0.01 0.11 -0.43 -0.03 0.02 0.07 0.00 -0.01 8 1 0.00 0.01 -0.02 -0.02 0.10 -0.20 -0.36 -0.06 -0.03 9 6 -0.01 -0.03 0.02 0.11 0.16 0.05 0.16 0.02 -0.11 10 1 0.01 0.00 0.02 0.22 0.27 0.04 -0.01 -0.04 -0.16 11 6 0.00 0.02 -0.02 -0.08 -0.05 0.01 -0.11 0.04 0.09 12 1 0.07 0.04 0.01 -0.06 -0.04 0.09 0.19 0.09 -0.19 13 1 -0.05 -0.05 0.04 -0.18 -0.13 0.11 0.02 -0.22 -0.09 14 1 0.08 0.02 0.01 -0.04 -0.05 0.04 -0.39 -0.41 0.12 15 6 0.10 -0.03 -0.05 0.03 0.02 0.02 -0.01 -0.03 -0.07 16 1 -0.04 0.47 -0.21 -0.02 0.09 -0.13 0.02 0.07 0.12 17 1 -0.16 -0.30 0.19 -0.04 0.06 -0.07 0.03 -0.18 0.17 18 1 -0.19 -0.01 0.15 -0.04 -0.16 0.08 0.00 0.29 -0.09 19 8 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 21 8 -0.01 0.02 0.00 0.03 -0.05 0.01 -0.02 0.01 0.02 22 1 -0.01 -0.02 -0.01 0.05 -0.50 -0.04 0.02 -0.19 -0.03 28 29 30 A A A Frequencies -- 1128.1588 1177.1360 1224.9947 Red. masses -- 1.9565 2.0564 2.6457 Frc consts -- 1.4671 1.6789 2.3392 IR Inten -- 42.0715 48.1817 14.9309 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.11 -0.12 0.01 0.16 0.05 -0.09 -0.03 -0.16 2 6 -0.05 0.06 -0.01 0.01 -0.08 -0.03 -0.05 0.02 -0.06 3 1 -0.10 -0.07 -0.21 0.04 0.08 0.21 -0.18 -0.04 -0.18 4 1 0.13 -0.04 0.16 -0.21 0.05 -0.24 -0.11 -0.01 -0.07 5 6 0.05 -0.08 0.05 -0.03 0.13 0.10 0.16 -0.07 0.24 6 6 0.05 -0.01 0.10 0.04 -0.06 -0.01 0.03 0.05 -0.08 7 1 -0.28 -0.07 0.00 0.15 0.05 0.20 -0.43 -0.02 -0.16 8 1 0.27 0.01 0.16 -0.09 0.06 -0.14 -0.06 -0.06 -0.01 9 6 -0.04 0.11 -0.13 -0.10 0.14 0.04 -0.03 -0.09 0.09 10 1 -0.16 0.02 -0.15 -0.27 0.38 -0.12 0.02 -0.25 0.18 11 6 0.03 -0.04 0.08 0.05 -0.06 -0.02 0.01 0.01 -0.07 12 1 -0.23 -0.12 -0.08 -0.22 -0.11 0.11 0.11 0.05 0.07 13 1 0.25 0.21 -0.15 0.01 0.19 0.04 -0.11 -0.05 0.07 14 1 -0.28 -0.05 -0.04 0.08 0.21 -0.09 0.23 0.10 -0.01 15 6 0.00 0.04 -0.02 0.01 -0.06 -0.07 -0.07 0.02 -0.10 16 1 0.00 0.06 -0.03 0.02 0.14 0.13 0.04 0.02 0.23 17 1 0.03 0.05 -0.02 0.00 -0.25 0.22 0.20 -0.01 0.10 18 1 0.02 0.06 -0.04 -0.06 0.23 -0.02 0.09 0.39 -0.22 19 8 -0.01 0.00 0.00 0.03 0.00 -0.02 0.02 0.00 -0.03 20 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 0.02 21 8 0.01 -0.09 -0.01 0.04 -0.07 -0.02 -0.01 0.03 0.00 22 1 -0.02 0.50 0.07 0.03 -0.15 -0.01 -0.01 0.08 0.01 31 32 33 A A A Frequencies -- 1248.7045 1283.2354 1296.5279 Red. masses -- 1.5067 5.3118 1.8619 Frc consts -- 1.3842 5.1535 1.8441 IR Inten -- 38.9785 0.9724 49.0867 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.08 0.13 -0.16 0.02 -0.19 -0.11 0.06 -0.15 2 6 0.04 -0.02 -0.02 -0.08 -0.02 0.06 -0.04 -0.03 0.03 3 1 -0.04 0.05 0.10 0.29 -0.06 0.01 0.15 -0.03 0.03 4 1 -0.09 -0.01 -0.06 0.26 0.11 0.00 0.08 0.10 -0.09 5 6 -0.09 0.08 0.03 0.19 0.04 -0.18 0.13 0.10 -0.07 6 6 -0.01 -0.05 -0.05 -0.05 0.00 0.08 0.00 -0.06 -0.02 7 1 -0.19 -0.02 0.03 -0.03 -0.02 0.03 -0.02 -0.01 0.08 8 1 0.45 0.13 -0.05 -0.49 -0.08 0.00 -0.42 0.01 -0.22 9 6 0.04 0.00 -0.01 0.00 0.02 -0.01 0.01 0.06 0.05 10 1 0.48 -0.22 0.25 -0.04 0.11 -0.06 0.39 0.02 0.22 11 6 -0.02 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.04 0.02 -0.03 -0.03 -0.01 -0.01 0.01 0.01 0.05 13 1 0.01 -0.05 -0.02 0.02 0.02 0.00 -0.03 0.01 0.03 14 1 -0.04 -0.08 0.04 -0.06 -0.01 -0.01 -0.02 -0.04 0.01 15 6 0.04 -0.02 -0.01 -0.07 -0.01 0.06 -0.05 -0.02 0.01 16 1 0.01 0.12 -0.02 -0.01 -0.30 0.07 0.01 -0.18 0.11 17 1 -0.08 -0.11 0.05 0.13 0.11 -0.01 0.10 -0.01 0.08 18 1 -0.10 0.00 0.09 0.18 -0.12 -0.11 0.09 -0.05 -0.07 19 8 0.07 0.00 -0.03 0.29 0.01 -0.14 -0.10 -0.03 0.04 20 8 -0.07 -0.01 0.03 -0.30 -0.02 0.14 0.08 0.02 -0.03 21 8 -0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.04 -0.03 22 1 -0.05 0.48 0.06 0.00 0.00 0.00 -0.05 0.57 0.07 34 35 36 A A A Frequencies -- 1341.3968 1361.4578 1401.8008 Red. masses -- 1.5691 1.4259 1.2416 Frc consts -- 1.6635 1.5572 1.4375 IR Inten -- 5.6478 7.9399 3.1417 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.16 -0.04 -0.03 -0.01 -0.04 0.00 0.04 0.02 2 6 -0.03 -0.05 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 3 1 0.10 -0.01 0.07 -0.02 -0.03 -0.06 0.00 0.01 0.02 4 1 0.10 0.10 -0.12 -0.02 0.02 -0.04 0.03 0.01 0.00 5 6 0.09 0.15 -0.05 0.08 -0.01 0.05 -0.02 0.02 -0.01 6 6 -0.05 -0.02 0.04 -0.11 -0.01 -0.04 0.04 0.02 0.01 7 1 -0.50 -0.08 -0.05 0.50 0.09 0.13 -0.37 -0.04 -0.09 8 1 0.52 0.08 0.15 0.33 0.02 0.09 0.00 -0.04 0.04 9 6 0.00 -0.03 -0.06 -0.07 -0.04 -0.05 0.01 -0.10 0.04 10 1 -0.21 -0.24 -0.07 0.50 0.36 0.03 0.02 0.70 -0.24 11 6 0.02 0.00 0.01 0.00 0.01 0.06 -0.06 0.00 0.03 12 1 -0.04 -0.02 -0.06 0.06 0.02 -0.17 0.26 0.09 -0.10 13 1 0.03 -0.04 -0.02 0.16 0.07 -0.12 0.17 0.06 -0.21 14 1 0.00 0.03 -0.01 -0.08 0.03 0.01 0.18 0.09 0.09 15 6 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.01 0.02 -0.01 16 1 0.03 -0.11 0.14 -0.03 0.05 0.02 0.04 -0.12 0.03 17 1 0.06 -0.08 0.12 0.12 0.08 -0.04 -0.11 -0.08 0.05 18 1 0.00 -0.09 0.00 0.09 0.10 -0.09 -0.07 -0.06 0.06 19 8 -0.04 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.01 -0.03 22 1 0.04 -0.36 -0.04 0.02 -0.21 -0.02 -0.02 0.14 0.01 37 38 39 A A A Frequencies -- 1409.3455 1420.0675 1424.4676 Red. masses -- 1.3127 1.2902 1.2514 Frc consts -- 1.5362 1.5330 1.4961 IR Inten -- 16.5136 18.1632 23.1186 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.02 0.47 -0.01 -0.02 -0.05 0.06 0.09 0.28 2 6 -0.08 0.00 -0.10 0.01 0.00 0.01 -0.05 -0.01 -0.05 3 1 0.30 0.19 0.28 -0.02 -0.02 -0.03 0.16 0.10 0.16 4 1 0.41 -0.16 0.28 -0.05 0.01 -0.02 0.29 -0.05 0.12 5 6 0.02 -0.03 0.04 -0.01 0.00 -0.01 0.01 0.02 -0.01 6 6 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 7 1 0.13 0.04 0.05 0.06 0.01 0.04 -0.05 -0.05 -0.10 8 1 -0.01 -0.03 0.01 -0.07 -0.01 -0.02 0.04 0.08 -0.05 9 6 0.00 0.02 0.00 0.02 0.06 -0.02 0.03 -0.01 0.03 10 1 0.04 -0.07 0.04 -0.05 -0.36 0.10 -0.14 0.07 -0.07 11 6 -0.01 -0.01 0.00 -0.10 -0.10 0.03 -0.01 0.00 -0.01 12 1 0.04 0.00 -0.01 0.49 0.07 -0.20 0.03 0.02 0.06 13 1 0.01 0.05 -0.01 0.17 0.35 -0.22 0.01 0.00 -0.03 14 1 0.02 0.05 -0.01 0.29 0.49 -0.02 0.07 -0.04 0.03 15 6 0.00 0.07 -0.04 0.00 -0.01 0.01 -0.01 -0.11 0.05 16 1 0.09 -0.23 0.10 -0.02 0.05 -0.02 -0.14 0.45 -0.08 17 1 -0.04 -0.17 0.25 0.03 0.03 -0.03 0.20 0.30 -0.37 18 1 -0.05 -0.25 0.01 0.02 0.02 -0.01 0.09 0.38 -0.05 19 8 0.00 0.00 0.00 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 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 22 1 0.00 -0.02 0.00 0.00 -0.05 0.00 -0.01 0.11 0.01 40 41 42 A A A Frequencies -- 1446.0077 1464.1622 1478.9296 Red. masses -- 1.5467 1.0852 1.0561 Frc consts -- 1.9054 1.3707 1.3610 IR Inten -- 12.5940 4.3988 2.1262 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.07 0.03 0.03 0.12 -0.05 0.01 -0.20 2 6 0.01 0.01 0.01 -0.01 -0.01 0.01 0.03 0.00 -0.02 3 1 -0.04 -0.05 -0.08 0.07 -0.08 -0.10 -0.16 0.18 0.27 4 1 -0.09 0.03 -0.06 0.10 0.11 -0.10 -0.14 -0.24 0.24 5 6 0.03 0.00 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.02 6 6 -0.13 -0.01 -0.02 0.01 0.02 -0.07 0.02 0.01 -0.02 7 1 0.36 0.06 0.07 -0.15 0.28 0.57 -0.13 0.08 0.18 8 1 0.32 0.04 0.09 -0.01 -0.51 0.39 -0.02 -0.18 0.13 9 6 0.14 0.01 0.05 0.02 0.00 0.00 0.00 -0.01 0.00 10 1 -0.50 0.06 -0.21 -0.03 -0.02 -0.01 0.01 0.03 -0.01 11 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.04 0.32 0.03 0.01 0.02 0.00 0.00 -0.05 13 1 0.01 0.09 -0.07 -0.05 0.03 0.05 -0.01 -0.03 0.01 14 1 0.18 -0.22 0.12 -0.06 -0.01 -0.02 -0.02 0.02 -0.01 15 6 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.04 0.00 0.01 16 1 0.02 -0.04 0.05 -0.01 -0.06 -0.07 -0.12 0.28 -0.14 17 1 0.09 -0.05 0.15 -0.15 0.01 -0.12 0.41 0.00 0.26 18 1 0.04 -0.14 -0.04 -0.02 0.17 0.02 0.30 -0.31 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.31 0.03 -0.01 0.04 0.01 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1491.5719 1501.3538 1502.0469 Red. masses -- 1.0459 1.0538 1.0735 Frc consts -- 1.3710 1.3995 1.4270 IR Inten -- 2.6964 7.3650 4.5315 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.41 0.01 -0.04 -0.04 -0.14 -0.05 -0.21 -0.24 2 6 -0.01 0.03 0.00 0.01 0.00 -0.01 0.01 0.02 -0.03 3 1 0.31 -0.02 -0.02 -0.05 0.11 0.17 0.02 0.22 0.32 4 1 -0.24 -0.04 0.00 -0.10 -0.15 0.15 -0.26 -0.31 0.29 5 6 0.00 0.00 -0.02 0.02 0.01 -0.01 0.05 0.03 -0.01 6 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 7 1 -0.04 0.03 0.07 -0.03 -0.02 -0.04 -0.01 0.03 0.07 8 1 -0.01 -0.06 0.05 0.06 0.03 0.00 0.01 -0.04 0.04 9 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 -0.01 10 1 0.01 0.02 -0.01 0.01 0.08 -0.05 0.00 -0.07 0.03 11 6 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.02 0.01 0.00 12 1 -0.02 -0.01 -0.06 0.36 0.09 0.19 -0.15 -0.03 0.07 13 1 -0.01 -0.04 0.01 -0.25 0.46 0.34 0.16 -0.12 -0.21 14 1 -0.01 0.03 -0.01 -0.45 -0.01 -0.19 0.25 -0.11 0.14 15 6 0.00 -0.01 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.02 16 1 0.11 0.22 0.52 0.03 -0.09 0.04 0.03 -0.22 -0.05 17 1 0.28 0.17 -0.11 -0.11 0.01 -0.09 -0.31 -0.01 -0.17 18 1 -0.34 -0.18 0.22 -0.08 0.10 0.05 -0.08 0.28 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.03 0.00 46 47 48 A A A Frequencies -- 1505.1866 1516.2265 3018.8022 Red. masses -- 1.1223 1.0575 1.0840 Frc consts -- 1.4982 1.4324 5.8203 IR Inten -- 3.3274 7.5943 23.4664 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.05 -0.10 0.52 -0.14 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 3 1 0.02 -0.04 -0.06 -0.49 0.08 0.11 0.00 0.00 0.00 4 1 0.04 0.06 -0.06 0.25 -0.04 0.11 0.00 0.00 0.00 5 6 -0.02 0.00 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 6 6 0.04 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 7 1 -0.10 0.00 0.01 0.08 0.04 0.07 0.00 0.01 -0.01 8 1 -0.07 -0.03 0.00 -0.05 -0.06 0.03 0.03 -0.06 -0.07 9 6 -0.06 0.00 -0.05 0.00 0.01 0.00 0.03 -0.02 -0.07 10 1 0.20 -0.05 0.07 0.00 -0.02 0.01 -0.35 0.32 0.87 11 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.08 0.06 0.60 -0.04 -0.01 -0.01 0.02 -0.05 0.00 13 1 0.18 0.38 -0.20 0.03 -0.04 -0.04 -0.05 0.01 -0.04 14 1 0.16 -0.45 0.19 0.05 -0.01 0.02 0.02 -0.02 -0.06 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 16 1 -0.01 0.09 0.04 0.11 0.04 0.38 0.00 0.00 0.00 17 1 0.11 0.02 0.04 0.07 0.12 -0.14 0.00 -0.01 0.00 18 1 0.01 -0.09 0.00 -0.30 -0.06 0.20 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.17 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 3042.3030 3057.3403 3063.1463 Red. masses -- 1.0356 1.0380 1.0576 Frc consts -- 5.6474 5.7168 5.8468 IR Inten -- 18.7904 6.7201 24.4049 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.43 -0.05 0.17 -0.16 -0.02 0.06 2 6 0.00 0.00 0.00 0.02 0.00 0.04 0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.04 0.52 -0.31 0.01 0.17 -0.10 4 1 0.00 0.00 0.00 0.12 -0.42 -0.33 0.04 -0.14 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.06 7 1 0.00 -0.05 0.02 0.01 -0.22 0.09 -0.03 0.62 -0.26 8 1 -0.01 0.03 0.03 -0.06 0.14 0.16 0.16 -0.41 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.06 11 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 0.49 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.00 13 1 0.46 -0.05 0.42 -0.02 0.00 -0.01 0.05 0.00 0.04 14 1 0.19 -0.17 -0.52 0.00 0.00 0.01 0.01 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.04 0.01 -0.01 0.09 0.01 -0.03 17 1 0.00 0.00 0.00 -0.02 0.04 0.03 -0.03 0.08 0.06 18 1 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.05 -0.01 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3072.0913 3110.1036 3116.4280 Red. masses -- 1.0358 1.1030 1.1022 Frc consts -- 5.7595 6.2859 6.3067 IR Inten -- 6.5897 5.8964 28.8935 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.07 0.05 -0.01 -0.06 0.03 0.00 0.02 -0.01 4 1 -0.01 0.05 0.04 0.02 -0.06 -0.05 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 -0.09 -0.02 0.00 0.02 0.00 7 1 0.00 -0.09 0.04 -0.03 0.60 -0.27 0.01 -0.12 0.05 8 1 -0.02 0.05 0.06 -0.18 0.44 0.52 0.03 -0.06 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 -0.02 0.02 0.06 -0.02 0.02 0.05 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.08 12 1 0.00 0.00 0.00 0.05 -0.16 0.01 0.08 -0.31 0.00 13 1 -0.01 0.00 -0.01 0.10 -0.01 0.09 0.57 -0.05 0.49 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.19 0.16 0.47 15 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.55 0.09 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.19 0.45 0.34 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.30 -0.03 -0.42 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3129.3802 3135.8839 3148.3735 Red. masses -- 1.1025 1.1025 1.1028 Frc consts -- 6.3612 6.3879 6.4406 IR Inten -- 22.2704 20.3657 2.6116 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.07 -0.01 -0.03 0.70 0.08 -0.26 2 6 0.00 0.01 0.00 0.00 -0.09 0.00 -0.06 -0.01 0.05 3 1 0.00 -0.04 0.02 0.05 0.58 -0.36 0.01 0.26 -0.15 4 1 0.01 -0.04 -0.03 -0.15 0.53 0.44 0.06 -0.24 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.09 -0.04 0.00 0.07 -0.03 0.00 0.01 0.00 8 1 -0.02 0.06 0.07 -0.02 0.05 0.06 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.03 0.07 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 0.74 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 13 1 -0.05 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.20 0.16 0.54 -0.01 0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.03 16 1 0.01 0.00 0.00 0.04 0.01 -0.01 -0.29 -0.05 0.08 17 1 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.12 0.29 0.21 18 1 0.00 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.8188 3159.5475 3898.5650 Red. masses -- 1.1021 1.1032 1.0664 Frc consts -- 6.4546 6.4888 9.5492 IR Inten -- 17.1281 14.5140 29.3840 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.05 0.14 0.08 0.01 -0.03 0.00 0.00 0.00 2 6 0.04 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.00 -0.09 0.05 0.00 0.03 -0.02 0.00 0.00 0.00 4 1 -0.05 0.19 0.15 0.00 -0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.04 -0.06 -0.08 -0.02 -0.04 0.00 0.00 0.00 16 1 -0.41 -0.08 0.11 0.57 0.10 -0.17 0.00 0.00 0.00 17 1 -0.22 0.53 0.38 -0.05 0.07 0.04 0.00 0.00 0.00 18 1 0.19 0.01 0.24 0.45 0.04 0.64 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 0.06 -0.69 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 702.905841858.524181944.37401 X 0.99869 0.04818 0.01717 Y -0.04490 0.98663 -0.15666 Z -0.02449 0.15569 0.98750 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12322 0.04660 0.04455 Rotational constants (GHZ): 2.56754 0.97106 0.92819 Zero-point vibrational energy 498821.1 (Joules/Mol) 119.22110 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.43 127.14 156.67 259.70 305.26 (Kelvin) 360.43 365.27 396.59 400.66 445.18 465.70 552.36 604.37 606.75 684.63 729.10 876.36 1081.47 1194.21 1267.80 1296.04 1376.62 1396.84 1441.75 1469.65 1556.56 1600.56 1623.17 1693.63 1762.49 1796.61 1846.29 1865.41 1929.97 1958.83 2016.88 2027.73 2043.16 2049.49 2080.48 2106.60 2127.85 2146.04 2160.11 2161.11 2165.63 2181.51 4343.38 4377.19 4398.83 4407.18 4420.05 4474.74 4483.84 4502.47 4511.83 4529.80 4536.20 4545.88 5609.16 Zero-point correction= 0.189991 (Hartree/Particle) Thermal correction to Energy= 0.201094 Thermal correction to Enthalpy= 0.202038 Thermal correction to Gibbs Free Energy= 0.153333 Sum of electronic and zero-point Energies= -461.860397 Sum of electronic and thermal Energies= -461.849294 Sum of electronic and thermal Enthalpies= -461.848350 Sum of electronic and thermal Free Energies= -461.897055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.188 40.584 102.508 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.320 Vibrational 124.411 34.622 31.241 Vibration 1 0.597 1.973 4.432 Vibration 2 0.601 1.957 3.696 Vibration 3 0.606 1.942 3.289 Vibration 4 0.629 1.866 2.323 Vibration 5 0.643 1.822 2.025 Vibration 6 0.663 1.762 1.727 Vibration 7 0.665 1.756 1.704 Vibration 8 0.677 1.718 1.561 Vibration 9 0.679 1.713 1.543 Vibration 10 0.699 1.656 1.365 Vibration 11 0.708 1.628 1.291 Vibration 12 0.753 1.505 1.024 Vibration 13 0.783 1.427 0.892 Vibration 14 0.784 1.423 0.886 Vibration 15 0.832 1.304 0.721 Vibration 16 0.862 1.235 0.641 Vibration 17 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.296336D-70 -70.528215 -162.397217 Total V=0 0.726698D+17 16.861354 38.824702 Vib (Bot) 0.430358D-84 -84.366170 -194.260286 Vib (Bot) 1 0.339793D+01 0.531214 1.223166 Vib (Bot) 2 0.232730D+01 0.366853 0.844710 Vib (Bot) 3 0.188130D+01 0.274458 0.631963 Vib (Bot) 4 0.111257D+01 0.046326 0.106669 Vib (Bot) 5 0.935311D+00 -0.029044 -0.066876 Vib (Bot) 6 0.778908D+00 -0.108514 -0.249862 Vib (Bot) 7 0.767347D+00 -0.115008 -0.264816 Vib (Bot) 8 0.699090D+00 -0.155467 -0.357976 Vib (Bot) 9 0.690966D+00 -0.160544 -0.369665 Vib (Bot) 10 0.611331D+00 -0.213724 -0.492117 Vib (Bot) 11 0.579486D+00 -0.236957 -0.545613 Vib (Bot) 12 0.469670D+00 -0.328208 -0.755726 Vib (Bot) 13 0.417994D+00 -0.378830 -0.872288 Vib (Bot) 14 0.415826D+00 -0.381088 -0.877487 Vib (Bot) 15 0.352723D+00 -0.452567 -1.042073 Vib (Bot) 16 0.322379D+00 -0.491634 -1.132029 Vib (Bot) 17 0.242848D+00 -0.614665 -1.415318 Vib (V=0) 0.105536D+04 3.023399 6.961633 Vib (V=0) 1 0.393452D+01 0.594892 1.369789 Vib (V=0) 2 0.288041D+01 0.459454 1.057932 Vib (V=0) 3 0.244661D+01 0.388565 0.894703 Vib (V=0) 4 0.171975D+01 0.235467 0.542182 Vib (V=0) 5 0.156057D+01 0.193283 0.445051 Vib (V=0) 6 0.142558D+01 0.153992 0.354579 Vib (V=0) 7 0.141587D+01 0.151024 0.347745 Vib (V=0) 8 0.135949D+01 0.133377 0.307111 Vib (V=0) 9 0.135290D+01 0.131265 0.302248 Vib (V=0) 10 0.128976D+01 0.110510 0.254458 Vib (V=0) 11 0.126538D+01 0.102220 0.235371 Vib (V=0) 12 0.118600D+01 0.074083 0.170582 Vib (V=0) 13 0.115170D+01 0.061341 0.141243 Vib (V=0) 14 0.115032D+01 0.060817 0.140037 Vib (V=0) 15 0.111189D+01 0.046063 0.106064 Vib (V=0) 16 0.109492D+01 0.039382 0.090680 Vib (V=0) 17 0.105586D+01 0.023604 0.054351 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.570518D+06 5.756269 13.254299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020674 -0.000003261 -0.000027301 2 6 -0.000033373 -0.000032951 -0.000019317 3 1 -0.000006166 0.000035769 0.000010291 4 1 -0.000002699 -0.000027594 0.000026734 5 6 -0.000033470 0.000028477 -0.000057247 6 6 -0.000004683 -0.000019536 0.000047801 7 1 0.000017519 0.000033466 0.000017775 8 1 -0.000006615 -0.000015584 0.000023853 9 6 -0.000030203 -0.000080213 -0.000051730 10 1 0.000009537 0.000028831 -0.000020992 11 6 0.000034340 -0.000009938 0.000003815 12 1 0.000020843 0.000026413 0.000000689 13 1 -0.000013961 -0.000014842 -0.000023890 14 1 -0.000019227 -0.000001929 0.000038181 15 6 -0.000014442 -0.000003088 0.000065457 16 1 0.000028379 0.000003771 -0.000014591 17 1 -0.000010124 -0.000025558 0.000022765 18 1 -0.000019390 0.000012116 -0.000031012 19 8 -0.000057674 0.000025574 0.000016326 20 8 0.000101667 0.000007250 -0.000047020 21 8 0.000107493 0.000033716 0.000078246 22 1 -0.000088427 -0.000000889 -0.000058834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107493 RMS 0.000036726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110474 RMS 0.000023068 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 --- 0.00178 0.00249 0.00273 0.00318 0.00321 Eigenvalues --- 0.00424 0.00638 0.03390 0.03660 0.03745 Eigenvalues --- 0.04158 0.04300 0.04446 0.04486 0.04502 Eigenvalues --- 0.04565 0.04636 0.05871 0.06610 0.07196 Eigenvalues --- 0.07458 0.07857 0.10923 0.12277 0.12357 Eigenvalues --- 0.12654 0.13237 0.13337 0.13913 0.14286 Eigenvalues --- 0.14704 0.14884 0.15958 0.17824 0.18037 Eigenvalues --- 0.19028 0.20252 0.21655 0.23603 0.27919 Eigenvalues --- 0.28901 0.29644 0.31487 0.31870 0.33434 Eigenvalues --- 0.33672 0.33773 0.34034 0.34098 0.34163 Eigenvalues --- 0.34381 0.34479 0.34556 0.34837 0.35016 Eigenvalues --- 0.35326 0.36128 0.37608 0.53310 0.54702 Angle between quadratic step and forces= 78.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068626 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00003 0.00000 -0.00008 -0.00008 2.05657 R2 2.05974 -0.00004 0.00000 -0.00012 -0.00012 2.05962 R3 2.05913 -0.00004 0.00000 -0.00010 -0.00010 2.05903 R4 2.87127 0.00002 0.00000 0.00002 0.00002 2.87129 R5 2.88454 0.00002 0.00000 0.00003 0.00003 2.88457 R6 2.86683 0.00001 0.00000 0.00002 0.00002 2.86684 R7 2.80470 -0.00005 0.00000 -0.00009 -0.00009 2.80461 R8 2.06280 -0.00004 0.00000 -0.00010 -0.00010 2.06270 R9 2.06332 -0.00003 0.00000 -0.00007 -0.00007 2.06325 R10 2.87966 -0.00002 0.00000 -0.00013 -0.00013 2.87953 R11 2.07098 -0.00003 0.00000 -0.00011 -0.00011 2.07087 R12 2.87362 0.00002 0.00000 0.00003 0.00003 2.87365 R13 2.69167 0.00004 0.00000 0.00019 0.00019 2.69186 R14 2.06027 -0.00003 0.00000 -0.00008 -0.00008 2.06019 R15 2.06253 -0.00003 0.00000 -0.00011 -0.00011 2.06242 R16 2.06158 -0.00004 0.00000 -0.00012 -0.00012 2.06147 R17 2.05624 -0.00003 0.00000 -0.00011 -0.00011 2.05614 R18 2.05752 -0.00004 0.00000 -0.00009 -0.00009 2.05743 R19 2.05482 -0.00004 0.00000 -0.00010 -0.00010 2.05472 R20 2.45124 -0.00011 0.00000 -0.00020 -0.00020 2.45104 R21 1.80932 -0.00010 0.00000 -0.00020 -0.00020 1.80912 A1 1.90087 -0.00001 0.00000 -0.00001 -0.00001 1.90086 A2 1.89574 -0.00001 0.00000 -0.00006 -0.00006 1.89568 A3 1.92308 0.00003 0.00000 0.00015 0.00015 1.92324 A4 1.89558 0.00000 0.00000 -0.00004 -0.00004 1.89554 A5 1.93715 0.00001 0.00000 0.00004 0.00004 1.93719 A6 1.91072 -0.00001 0.00000 -0.00009 -0.00009 1.91063 A7 1.93212 0.00000 0.00000 0.00007 0.00007 1.93218 A8 1.95043 0.00001 0.00000 0.00018 0.00018 1.95061 A9 1.88019 0.00001 0.00000 -0.00005 -0.00005 1.88014 A10 2.00347 0.00001 0.00000 0.00006 0.00006 2.00353 A11 1.79097 -0.00002 0.00000 -0.00021 -0.00021 1.79076 A12 1.89573 -0.00001 0.00000 -0.00010 -0.00010 1.89564 A13 1.87213 -0.00001 0.00000 0.00003 0.00003 1.87216 A14 1.89204 -0.00002 0.00000 -0.00003 -0.00003 1.89201 A15 2.04172 0.00007 0.00000 0.00028 0.00028 2.04200 A16 1.86779 0.00001 0.00000 -0.00008 -0.00008 1.86771 A17 1.90134 -0.00003 0.00000 -0.00019 -0.00019 1.90115 A18 1.88191 -0.00002 0.00000 -0.00005 -0.00005 1.88186 A19 1.90418 -0.00001 0.00000 0.00003 0.00003 1.90421 A20 1.94324 0.00001 0.00000 0.00011 0.00011 1.94335 A21 1.86899 0.00001 0.00000 0.00002 0.00002 1.86901 A22 1.90128 0.00001 0.00000 0.00017 0.00017 1.90145 A23 1.91151 -0.00001 0.00000 -0.00019 -0.00019 1.91132 A24 1.93419 -0.00001 0.00000 -0.00014 -0.00014 1.93404 A25 1.93273 0.00002 0.00000 0.00016 0.00016 1.93289 A26 1.93231 0.00002 0.00000 0.00011 0.00011 1.93243 A27 1.92601 -0.00002 0.00000 -0.00021 -0.00021 1.92581 A28 1.88248 -0.00002 0.00000 -0.00001 -0.00001 1.88247 A29 1.89942 0.00000 0.00000 -0.00001 -0.00001 1.89941 A30 1.88962 0.00000 0.00000 -0.00004 -0.00004 1.88958 A31 1.91838 0.00001 0.00000 0.00012 0.00012 1.91850 A32 1.90818 -0.00001 0.00000 -0.00006 -0.00006 1.90811 A33 1.94348 0.00002 0.00000 0.00005 0.00005 1.94354 A34 1.90660 -0.00001 0.00000 -0.00007 -0.00007 1.90653 A35 1.90576 0.00000 0.00000 0.00005 0.00005 1.90581 A36 1.88079 -0.00001 0.00000 -0.00010 -0.00010 1.88069 A37 1.98168 -0.00004 0.00000 -0.00004 -0.00004 1.98164 A38 1.89801 0.00001 0.00000 0.00006 0.00006 1.89807 D1 3.00458 -0.00001 0.00000 0.00008 0.00008 3.00466 D2 -1.02189 0.00001 0.00000 0.00036 0.00036 -1.02153 D3 1.05917 0.00001 0.00000 0.00032 0.00032 1.05948 D4 0.89754 -0.00002 0.00000 -0.00004 -0.00004 0.89749 D5 -3.12893 0.00001 0.00000 0.00024 0.00024 -3.12869 D6 -1.04787 0.00000 0.00000 0.00019 0.00019 -1.04768 D7 -1.19481 -0.00001 0.00000 0.00005 0.00005 -1.19476 D8 1.06191 0.00001 0.00000 0.00033 0.00033 1.06224 D9 -3.14022 0.00000 0.00000 0.00028 0.00028 -3.13993 D10 -1.04805 0.00001 0.00000 0.00038 0.00038 -1.04766 D11 0.96326 0.00000 0.00000 0.00030 0.00030 0.96356 D12 3.09436 0.00001 0.00000 0.00041 0.00041 3.09477 D13 3.00712 -0.00001 0.00000 0.00003 0.00003 3.00715 D14 -1.26476 -0.00002 0.00000 -0.00006 -0.00006 -1.26482 D15 0.86634 -0.00001 0.00000 0.00005 0.00005 0.86640 D16 0.95414 0.00001 0.00000 0.00024 0.00024 0.95438 D17 2.96544 0.00000 0.00000 0.00016 0.00016 2.96560 D18 -1.18664 0.00001 0.00000 0.00027 0.00027 -1.18637 D19 0.91640 -0.00001 0.00000 -0.00062 -0.00062 0.91578 D20 -1.17628 0.00000 0.00000 -0.00057 -0.00057 -1.17685 D21 3.03060 0.00000 0.00000 -0.00045 -0.00045 3.03016 D22 3.13511 0.00001 0.00000 -0.00032 -0.00032 3.13479 D23 1.04243 0.00001 0.00000 -0.00027 -0.00027 1.04216 D24 -1.03387 0.00002 0.00000 -0.00015 -0.00015 -1.03402 D25 -1.15544 -0.00001 0.00000 -0.00061 -0.00061 -1.15605 D26 3.03507 -0.00001 0.00000 -0.00056 -0.00056 3.03451 D27 0.95876 0.00000 0.00000 -0.00043 -0.00043 0.95833 D28 -1.11067 -0.00001 0.00000 -0.00110 -0.00110 -1.11177 D29 3.13288 -0.00001 0.00000 -0.00106 -0.00106 3.13182 D30 1.00490 -0.00001 0.00000 -0.00097 -0.00097 1.00393 D31 0.64612 -0.00001 0.00000 -0.00028 -0.00028 0.64585 D32 2.74512 0.00000 0.00000 0.00002 0.00002 2.74514 D33 -1.42123 0.00000 0.00000 -0.00008 -0.00008 -1.42131 D34 -1.47951 -0.00002 0.00000 -0.00037 -0.00037 -1.47988 D35 0.61949 0.00000 0.00000 -0.00007 -0.00007 0.61942 D36 2.73633 -0.00001 0.00000 -0.00017 -0.00017 2.73616 D37 2.78248 0.00000 0.00000 -0.00015 -0.00015 2.78232 D38 -1.40171 0.00001 0.00000 0.00015 0.00015 -1.40156 D39 0.71512 0.00001 0.00000 0.00005 0.00005 0.71517 D40 -1.11712 0.00001 0.00000 0.00001 0.00001 -1.11710 D41 3.07889 0.00000 0.00000 -0.00014 -0.00014 3.07874 D42 0.98716 0.00000 0.00000 -0.00003 -0.00003 0.98712 D43 0.98359 0.00001 0.00000 0.00023 0.00023 0.98382 D44 -1.10359 0.00000 0.00000 0.00007 0.00007 -1.10352 D45 3.08786 0.00000 0.00000 0.00018 0.00018 3.08805 D46 3.08774 -0.00001 0.00000 0.00001 0.00001 3.08775 D47 1.00055 -0.00001 0.00000 -0.00014 -0.00014 1.00041 D48 -1.09118 -0.00001 0.00000 -0.00003 -0.00003 -1.09121 D49 3.11563 -0.00002 0.00000 -0.00406 -0.00406 3.11157 D50 1.05304 -0.00001 0.00000 -0.00400 -0.00400 1.04904 D51 -1.04501 0.00000 0.00000 -0.00400 -0.00400 -1.04901 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004238 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-1.825433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE231\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-2.8857301407,0.1952428719,-1.123186738\C,-1.86823 23913,0.0643496106,-1.486543448\H,-1.7948468052,-0.8983489262,-1.99236 38414\H,-1.6518821882,0.8529238692,-2.2067299499\C,-0.8842552644,0.148 9054091,-0.3318811226\C,0.5222761812,-0.2238150973,-0.7931310796\H,0.4 788043391,-1.2469654721,-1.1710693924\H,0.7898983591,0.4169550527,-1.6 357156949\C,1.6376467678,-0.1253578303,0.2404927478\H,1.2510980945,-0. 4404922771,1.2163498747\C,2.8170703001,-1.0099446498,-0.1321419989\H,2 .5280766562,-2.0611793521,-0.1267011511\H,3.6344178732,-0.8838245471,0 .5800962178\H,3.1862754669,-0.751421409,-1.1256254026\C,-0.9841926268, 1.4762550061,0.3958705732\H,-2.016909606,1.6653794567,0.6817483583\H,- 0.6419124702,2.27416344,-0.2611350792\H,-0.3591256935,1.4880524918,1.2 855385729\O,-1.2118952137,-0.9401585092,0.6217430415\O,-2.3863295403,- 0.8219298589,1.159612126\O,2.0304971155,1.2423292164,0.3032473297\H,2. 7165907867,1.3353995048,0.9645550569\\Version=EM64L-G09RevD.01\State=2 -A\HF=-462.0503878\S2=0.754642\S2-1=0.\S2A=0.750014\RMSD=7.257e-09\RMS F=3.673e-05\ZeroPoint=0.1899909\Thermal=0.2010939\Dipole=0.910358,0.18 99431,-0.422499\DipoleDeriv=-0.0833614,0.028428,-0.0052329,0.0227794,0 .0717147,-0.0175901,0.0554106,-0.0197379,0.0484856,-0.1215125,-0.00839 36,-0.0597019,-0.0460441,0.043084,0.008467,-0.0144994,0.0145556,-0.026 9973,0.0634615,0.0353244,0.0032981,0.0039937,-0.0841596,-0.1060116,-0. 020502,-0.060254,0.0125391,0.081689,-0.0450875,0.02636,-0.0319938,-0.0 262953,0.0975514,0.0230651,0.0715376,-0.0134255,0.4777543,0.0695902,-0 .0303472,0.1280586,0.4393494,-0.1008486,-0.1136121,-0.0585955,0.448414 5,-0.0325081,-0.0059867,-0.035233,0.0567246,0.0216321,0.011428,-0.0357 871,-0.0168368,0.0021522,0.0287029,0.0015657,-0.0066989,0.0112255,-0.0 960372,-0.0862224,-0.0144354,-0.0513977,0.0488008,0.013493,-0.0186186, 0.0375718,-0.0096381,0.0236992,0.0964304,0.0135302,0.0600959,-0.030633 7,0.4556196,0.0695665,0.0089216,0.1124919,0.7495505,0.0894496,0.030409 9,0.0884705,0.2545432,-0.0103443,-0.0220804,0.0588105,-0.0281682,-0.04 06609,0.0021206,0.0661111,0.0514783,-0.1212691,-0.0539437,0.1318353,0. 0342634,0.0364252,-0.0317712,-0.0510654,0.0074833,-0.0333907,0.0977991 ,0.0432578,-0.0754803,0.0074289,-0.02317,-0.1127285,-0.0095242,0.01050 19,-0.0080458,0.0667386,-0.1034685,0.0113586,-0.0862266,-0.0218353,0.0 538757,-0.0409157,-0.1255922,-0.0255552,-0.0369087,0.0315781,0.0162238 ,0.0233891,-0.0145171,0.0443144,0.0676538,0.085125,0.0215037,-0.095666 7,-0.014613,0.0072386,0.0204684,-0.0024625,-0.0645569,-0.0292082,0.038 9688,-0.0732567,-0.0532455,-0.0933678,0.0697071,0.0374132,0.0182091,0. 059699,-0.0138441,0.0258126,-0.0316677,0.066611,0.084397,-0.0475211,0. 032139,-0.0483223,-0.0152005,0.0634202,0.0278409,0.081975,0.000079,0.0 553006,-0.0105538,-0.0934053,0.0071226,0.0404801,0.0070845,-0.0961077, -0.0226402,-0.0528227,-0.4571783,0.0139598,0.1079107,-0.0075436,-0.262 3511,0.0552817,0.1160366,0.0339037,-0.278312,0.0009988,-0.0844295,-0.0 43896,-0.0614991,-0.1968408,0.0463319,-0.0527194,0.0635317,-0.1862883, -0.5893293,-0.1370937,0.0437612,-0.1283333,-0.8985072,-0.1424493,0.074 2175,-0.1281419,-0.3645948,0.2233743,0.0004472,-0.0809942,0.0264968,0. 2817103,0.0524606,-0.1012582,0.042468,0.2140013\Polar=100.4887556,-0.5 016289,83.1617646,-1.8872261,0.0882801,83.2911329\PG=C01 [X(C6H13O3)]\ NImag=0\\0.30918242,-0.03317281,0.05184027,-0.09238949,0.01379591,0.08 398137,-0.28390848,0.03050834,0.08913659,0.54612101,0.03086554,-0.0521 8116,-0.01278282,-0.00378535,0.58973723,0.08528966,-0.01291102,-0.0786 1877,-0.05706483,-0.00100581,0.52313307,0.00000041,0.02744183,0.012499 58,-0.05070127,0.01977507,0.00966358,0.05169306,-0.00028231,-0.0022451 9,-0.00018918,0.01757352,-0.25794598,-0.10896910,-0.01975936,0.2775566 8,-0.00029284,-0.00913129,-0.00506997,0.00918295,-0.10685857,-0.103077 79,-0.00680976,0.12001465,0.11092825,-0.00388028,-0.02295343,0.0191171 8,-0.05722990,-0.04075126,0.03649708,-0.00056993,0.00238144,-0.0022793 2,0.06001698,0.00071229,0.00351525,-0.00419161,-0.03979075,-0.18913071 ,0.12950740,-0.00582407,-0.01843985,0.01947126,0.04439367,0.20242229,0 .00086594,0.00687553,-0.00692931,0.03459350,0.12756152,-0.16364565,-0. 00354746,-0.01132722,0.01148271,-0.03717867,-0.14129885,0.17686946,-0. 02176443,-0.00106897,-0.02587950,-0.13125215,-0.00870269,-0.05266505,0 .00090747,0.00055507,0.00249217,0.00375800,0.00023743,0.00822670,0.520 98086,0.00343567,-0.00161060,0.00277686,-0.00622451,-0.07601165,-0.013 79274,-0.02047746,-0.00248195,-0.02357705,0.01573069,-0.00060082,0.017 97812,-0.04828267,0.45285307,0.00791881,0.00158789,0.00880160,-0.05645 287,-0.01312007,-0.13607283,-0.00862217,0.00059349,-0.01293801,-0.0133 4204,-0.00154474,-0.01487412,0.01459825,0.06760754,0.45239469,-0.00186 222,0.00009673,-0.00225260,-0.02978429,0.00604961,0.00176768,0.0009382 5,0.00066939,0.00158220,0.00049583,-0.00025241,0.00103473,-0.16440332, 0.02185445,0.02474710,0.48921535,-0.00078410,0.00005886,-0.00020066,-0 .00062645,0.00116186,0.00066041,-0.00124150,0.00031795,-0.00040908,0.0 0043770,-0.00024033,-0.00002649,0.03276755,-0.08740902,-0.01477302,0.0 2726178,0.60699386,-0.00451574,0.00024661,-0.00446869,-0.02625215,0.00 403087,0.00949067,-0.00034801,0.00056211,0.00054870,0.00020834,0.00013 313,0.00034109,0.02290909,-0.01152073,-0.08851257,-0.01079576,-0.01654 342,0.54186308,0.00018438,-0.00037141,-0.00001439,0.00120993,0.0010940 4,0.00092380,-0.00072244,-0.00036755,-0.00059426,-0.00007531,-0.000073 49,0.00000593,-0.00157439,0.03098827,0.01110170,-0.04787650,-0.0098860 0,-0.00530913,0.06063591,0.00000657,0.00039185,0.00012784,-0.00061564, 0.00014170,-0.00005816,0.00049361,0.00044152,0.00053294,-0.00001937,0. 00011455,-0.00011857,-0.00013071,-0.01018710,-0.00352845,-0.01043464,- 0.27885596,-0.08459449,0.00873226,0.30314023,0.00001010,0.00004219,-0. 00011518,-0.00078593,0.00097775,0.00003050,-0.00033567,0.00008049,0.00 040894,-0.00012861,0.00014504,0.00003705,0.00164189,-0.01260886,-0.006 15867,-0.00567054,-0.08246168,-0.07854371,0.00651577,0.09303546,0.0819 0994,0.00039710,0.00012105,-0.00007428,0.00067199,-0.00057965,0.000376 57,-0.00003165,-0.00009615,-0.00006061,-0.00083810,0.00044791,-0.00044 143,-0.00535682,-0.01945234,0.02101627,-0.06405418,-0.03638516,0.05020 434,-0.00093343,-0.00013510,-0.00003498,0.07271854,-0.00007154,0.00000 124,-0.00027245,-0.00003512,0.00022432,-0.00002789,-0.00012251,-0.0001 7249,0.00014693,0.00002641,0.00030383,-0.00002551,0.00269299,0.0043271 0,-0.00728504,-0.03773386,-0.13859228,0.12188162,-0.00715691,-0.016113 49,0.02354370,0.04075637,0.14804446,-0.00009375,-0.00031982,0.00002085 ,-0.00127182,0.00027157,0.00027318,0.00011467,-0.00014060,0.00002614,- 0.00017597,-0.00014265,0.00054280,0.00181507,0.00744787,-0.00936433,0. 05127662,0.11965377,-0.20040986,-0.00330743,-0.00705420,0.00997919,-0. 05268576,-0.13239544,0.22007334,-0.00041013,-0.00003336,-0.00122776,-0 .00303286,0.00073077,0.00275797,-0.00003779,-0.00023615,-0.00003165,0. 00003379,0.00021995,-0.00009614,-0.02474998,-0.00032984,-0.01963005,-0 .13502425,0.00499377,-0.05473652,-0.00056778,0.00077633,0.00020879,0.0 0487768,-0.00093533,0.00447694,0.51682155,0.00087033,0.00060483,0.0006 6723,0.00270841,-0.00052304,-0.00182570,-0.00002563,0.00016654,0.00011 358,-0.00027857,0.00013188,-0.00018415,0.00527109,0.00044018,0.0094726 0,-0.00205081,-0.07574014,-0.00530215,-0.02088934,-0.00268078,-0.02131 257,0.01452186,0.00043067,0.01475066,0.00576388,0.47145859,0.00124006, -0.00016912,0.00099944,0.00364815,-0.00078790,-0.00148150,-0.00011178, -0.00003848,-0.00024706,0.00009036,-0.00017870,0.00000736,0.00157433,0 .00447054,0.01590863,-0.04802047,0.00407527,-0.13946867,-0.00421184,0. 00103848,-0.00598474,-0.02070318,-0.00235233,-0.02338293,-0.02303559,- 0.03141290,0.59313951,-0.00001724,-0.00001333,0.00008967,0.00017605,-0 .00006990,0.00001489,0.00005586,0.00005344,0.00001138,0.00009101,-0.00 010081,0.00010117,0.00090560,0.00052104,-0.00029450,0.00769252,0.00753 614,-0.02264748,0.00013257,-0.00029809,0.00021888,-0.00303154,-0.00016 391,-0.00388902,-0.08170123,-0.01955067,0.07512720,0.09233219,0.000007 14,0.00000193,0.00000996,0.00004097,-0.00012872,0.00003165,-0.00002371 ,-0.00001240,-0.00004283,0.00002893,0.00000025,0.00000470,0.00003014,0 .00004939,0.00077920,0.00172364,0.00314137,-0.00073984,0.00048787,-0.0 0006890,0.00060334,-0.00072184,0.00009019,-0.00065022,-0.01987927,-0.0 6257185,0.05274398,0.02536302,0.08409773,-0.00010359,0.00001424,0.0000 3103,-0.00010845,0.00004931,0.00009608,0.00009666,0.00007660,0.0000247 1,0.00007083,-0.00011560,0.00011279,0.00138095,0.00017258,-0.00114148, 0.00542910,0.00645643,-0.02085236,-0.00033475,-0.00023846,-0.00053303, -0.00262965,-0.00100040,-0.00222875,0.07463227,0.05629884,-0.25373875, -0.08247928,-0.06381998,0.27125240,-0.00026631,-0.00005932,-0.00027175 ,-0.00085369,0.00011446,0.00061643,0.00000322,-0.00004388,-0.00003464, 0.00003921,0.00001141,0.00001788,-0.00073231,0.00040590,-0.00362383,-0 .02766512,0.01301139,0.00363603,-0.00033585,0.00134065,0.00080609,0.00 119065,0.00005185,0.00040563,-0.15834828,0.05473007,0.02720410,-0.0102 3799,0.00828906,0.00266844,0.52103059,-0.00016649,-0.00003524,-0.00015 772,-0.00049389,0.00007030,0.00037484,0.00003357,-0.00000759,-0.000015 67,0.00004225,-0.00000594,-0.00000038,-0.00084225,0.00037200,-0.001085 57,0.00290270,0.00205121,0.00338307,-0.00108985,0.00030497,-0.00087327 ,-0.00016811,-0.00051599,-0.00071460,0.04437582,-0.10260400,-0.0148303 2,-0.00374952,0.00619872,0.00158750,0.04905524,0.55006205,-0.00041677, -0.00003794,-0.00037059,-0.00124316,0.00017903,0.00083327,0.00005885,- 0.00004005,0.00002390,0.00005982,0.00002867,0.00005058,-0.00200795,0.0 0027484,-0.00490330,-0.02061616,0.01260190,0.00654692,-0.00067304,0.00 081995,0.00131522,-0.00065402,0.00042073,0.00015437,0.02713184,-0.0151 3399,-0.09356514,0.02591308,-0.01831139,-0.00691735,0.02085348,-0.0158 6342,0.57158627,0.00001936,0.00000771,0.00001463,0.00004067,-0.0000153 3,-0.00002758,-0.00001310,-0.00000144,-0.00001229,0.00000010,-0.000006 85,0.00000624,-0.00001526,-0.00015727,0.00011354,0.00072205,0.00039850 ,-0.00009661,-0.00066687,0.00023484,-0.00047801,-0.00004517,0.00004604 ,0.00011012,0.00933158,0.02175625,-0.00227539,0.00083500,-0.00081667,0 .00023873,-0.06832665,-0.07134787,0.00122764,0.07107029,0.00000441,-0. 00000337,0.00001298,0.00005592,0.00000910,-0.00002839,0.00002215,0.000 01979,0.00002772,-0.00000943,0.00000817,-0.00001687,0.00018540,0.00026 839,0.00005662,-0.00092318,-0.00019394,-0.00062767,0.00050184,0.000631 22,0.00061405,-0.00013087,0.00020799,-0.00011537,-0.00987041,-0.015588 59,0.00207809,0.00025723,0.00063661,-0.00052373,-0.06831848,-0.2951341 4,0.00159871,0.07533792,0.32067727,0.00000437,-0.00001490,-0.00000232, 0.00000441,0.00004055,-0.00000247,-0.00001585,-0.00001175,-0.00000198, -0.00000322,0.00000163,-0.00000507,-0.00004207,-0.00018808,-0.00001222 ,-0.00011295,0.00064967,-0.00015864,-0.00057126,0.00018727,-0.00004510 ,-0.00007119,0.00003393,0.00012682,-0.00411166,-0.00746366,-0.00159417 ,-0.00022167,0.00030818,-0.00012858,0.00145148,0.00189008,-0.04720611, -0.00066511,-0.00109243,0.04638016,-0.00016937,-0.00001811,-0.00015015 ,-0.00052866,0.00008610,0.00037713,0.00003971,-0.00000779,0.00001038,0 .00004039,0.00000690,0.00001795,-0.00000029,0.00011117,-0.00183827,-0. 00348891,0.00314284,0.00292359,0.00023092,0.00018284,0.00045310,-0.000 17417,0.00018355,-0.00016587,-0.02011059,-0.00557755,-0.01915494,0.000 68919,-0.00043221,0.00041530,-0.19186615,-0.02325479,-0.12824896,-0.00 607013,-0.00036638,-0.00470211,0.20999838,0.00009275,0.00001311,0.0000 9274,0.00031422,-0.00006528,-0.00021648,-0.00000134,0.00001277,0.00000 632,-0.00001531,-0.00000163,-0.00000165,0.00049398,0.00031828,0.000992 44,0.00257454,-0.00213443,-0.00200000,0.00014166,0.00034094,0.00011569 ,-0.00020497,0.00013307,-0.00005850,0.01524740,0.00003246,0.01396573,- 0.00106097,0.00040552,-0.00001141,-0.02464618,-0.05130432,-0.02163215, -0.02309167,-0.00224833,-0.02128490,0.02388785,0.05273232,0.00001363,0 .00001498,0.00002294,0.00007932,0.00000058,-0.00002483,0.00001660,0.00 001390,0.00000176,0.00000292,-0.00000558,-0.00001348,0.00042649,-0.000 11787,0.00030686,0.00049733,-0.00141024,0.00070785,0.00030151,0.000186 82,-0.00007066,0.00045461,-0.00022099,0.00019541,0.00787440,0.00007980 ,0.00563630,-0.00049627,0.00070848,0.00079342,-0.12930852,-0.02183261, -0.16312042,0.00139616,0.00018733,-0.00010034,0.14110893,0.02464153,0. 17274052,0.00002565,-0.00000523,-0.00000274,0.00000045,-0.00000616,-0. 00002893,-0.00002721,-0.00002106,-0.00000567,-0.00001547,0.00002098,-0 .00001125,-0.00003024,-0.00001703,0.00017706,0.00159567,-0.00057663,0. 00101920,-0.00012085,-0.00037137,-0.00010336,-0.00028523,0.00044620,-0 .00036464,-0.01155588,-0.00831345,0.02683491,-0.00363823,0.00391731,0. 00094342,-0.07611592,-0.02099757,0.07843226,-0.00360873,-0.00112491,0. 00721784,0.00887544,0.00657796,-0.02234000,0.08285380,-0.00001164,-0.0 0000766,-0.00001248,-0.00002312,0.00003242,0.00002072,-0.00000553,-0.0 0001220,0.00000532,0.00000183,0.00000235,0.00000610,-0.00012267,-0.000 17690,-0.00020809,-0.00095942,0.00068900,-0.00053799,-0.00018436,-0.00 009106,0.00021682,-0.00007566,-0.00005546,0.00034502,0.00764647,0.0040 8779,-0.01929031,0.00319362,-0.00185998,-0.00103654,-0.02228798,-0.063 60449,0.06013743,-0.00936679,-0.00555241,0.02883512,0.00190496,0.00011 649,-0.00469842,0.02121880,0.06423068,0.00001958,0.00000449,0.00001259 ,0.00006105,-0.00000344,-0.00004353,-0.00000256,0.00000784,-0.00000242 ,-0.00000525,-0.00000756,0.00000174,0.00001790,-0.00007236,0.00001720, -0.00112648,-0.00015390,0.00092931,0.00032074,-0.00007160,0.00007489,0 .00057340,-0.00001674,0.00046233,0.00387864,0.00310080,-0.00880322,0.0 0119222,-0.00131263,0.00102816,0.07905973,0.05909051,-0.26865914,-0.00 125452,-0.00065308,0.00168526,0.00762122,0.00517475,-0.01791786,-0.089 02693,-0.06450733,0.29013318,0.00061777,-0.00101288,-0.00017111,0.0007 3785,-0.02018125,-0.01356559,-0.00273002,-0.00079548,-0.00367057,0.000 56018,-0.00025426,0.00068329,-0.08341538,0.01182258,0.00557505,-0.0005 7815,0.02996267,0.01469665,-0.00582322,0.00216158,0.00232344,0.0007736 9,-0.00030796,-0.00026012,0.00058907,-0.00017136,0.00066301,-0.0002157 0,0.00022060,-0.00038873,0.00013483,0.00003129,-0.00019481,0.00007929, -0.00011152,0.00009120,-0.00011255,-0.00011831,-0.00009664,0.00014545, 0.00001520,-0.00009018,0.59750371,0.00068930,-0.00003525,0.00086243,-0 .00186963,-0.00195974,-0.00832722,0.00067912,0.00100884,0.00102368,0.0 0011143,-0.00019677,0.00015958,0.00503606,-0.15476999,-0.05426943,0.00 567802,-0.00677272,-0.00553299,-0.00024664,0.00081676,0.00048728,-0.00 040575,0.00024390,0.00028070,-0.00025081,0.00014788,0.00060246,0.00008 660,0.00000894,-0.00011521,-0.00024917,-0.00007434,-0.00043623,-0.0000 0998,-0.00001858,0.00001924,-0.00010471,0.00008572,0.00002238,0.000070 52,-0.00003119,0.00002064,0.01034500,0.50035620,0.00087750,0.00048376, 0.00131190,-0.00082453,-0.02814968,-0.01638471,-0.00333158,-0.00065110 ,-0.00384304,0.00054632,-0.00032842,0.00084781,0.00408991,-0.05684819, -0.11020732,0.00207562,-0.01053924,-0.00417278,0.00142562,-0.00001130, -0.00012640,-0.00041668,-0.00010566,-0.00000565,-0.00079742,0.00130433 ,0.00065602,-0.00015442,0.00039851,0.00018685,-0.00013430,-0.00003487, -0.00021190,-0.00000338,-0.00001653,-0.00002600,-0.00002273,0.00007233 ,0.00003818,0.00003963,-0.00005069,-0.00000329,0.00668441,-0.04363379, 0.57120362,0.00040441,-0.00013531,0.00015779,0.00093130,-0.00040891,-0 .00069714,0.00016768,0.00001787,-0.00013080,-0.00006183,0.00013565,-0. 00001831,-0.00290944,0.00073397,-0.00027565,0.00106911,0.00005726,-0.0 0000789,-0.00008094,0.00002078,0.00013689,0.00004185,-0.00009978,-0.00 005051,0.00021032,-0.00071590,-0.00006435,0.00008023,-0.00006333,-0.00 001710,0.00001731,0.00005416,0.00000160,-0.00000486,0.00005322,0.00001 627,-0.00001147,-0.00000950,-0.00000701,-0.00000894,-0.00000080,0.0000 0086,-0.29453292,0.04503259,0.06622223,0.31790882,-0.00069103,-0.00001 251,-0.00049185,0.00077095,0.00115260,0.00113131,-0.00010668,0.0000677 5,0.00037316,-0.00014783,-0.00000521,0.00006097,0.03067632,-0.00650203 ,-0.00916123,-0.00147021,-0.00523331,-0.00192567,0.00159754,-0.0004918 9,-0.00076176,-0.00003025,0.00008432,-0.00014304,-0.00063384,-0.000404 23,-0.00043540,-0.00001681,0.00009433,0.00010693,0.00009214,0.00012948 ,0.00011609,-0.00003345,0.00005910,-0.00001482,0.00008329,-0.00001010, 0.00003631,-0.00003296,-0.00002379,0.00000745,0.04153836,-0.05377633,- 0.01099013,-0.04768638,0.05812229,-0.00056486,-0.00057707,-0.00027966, 0.00109375,0.00049360,0.00035200,-0.00020728,0.00023736,0.00023740,0.0 0008245,-0.00001921,-0.00012109,0.01648268,-0.00233760,-0.00595896,-0. 00116070,-0.00332182,-0.00092064,0.00104219,-0.00042627,-0.00008368,-0 .00024076,0.00013223,0.00019384,-0.00015759,-0.00054380,-0.00042640,0. 00014328,-0.00013723,0.00012615,0.00006582,0.00004568,0.00016949,-0.00 002675,0.00006457,-0.00000212,0.00006924,-0.00001019,0.00002052,-0.000 06683,0.00002417,-0.00000495,0.06492552,-0.01227854,-0.06731990,-0.073 04978,0.01659719,0.06967297,0.00003213,-0.00012472,0.00007601,-0.00018 513,-0.00009974,0.00002377,-0.00001600,0.00018104,-0.00010556,0.000078 49,-0.00022424,-0.00048021,-0.00090179,0.00300001,-0.00170782,0.000070 11,0.00018807,-0.00026230,0.00002173,-0.00015097,-0.00006866,0.0000293 9,0.00016854,0.00016852,0.00011906,0.00092066,-0.00003845,0.00001801,- 0.00018513,0.00013848,-0.00006850,-0.00017267,0.00010348,0.00002504,-0 .00005331,-0.00002051,-0.00000883,0.00001216,-0.00000637,-0.00003448,0 .00003608,0.00001844,-0.07250021,-0.06379404,0.05310071,-0.00722238,-0 .02314156,0.01761088,0.07469405,0.00013910,-0.00003403,-0.00002800,0.0 0002092,0.00075620,0.00065968,0.00028708,0.00031821,-0.00017940,-0.000 24854,0.00018024,-0.00080365,-0.00953574,-0.01918089,0.01990993,0.0000 0240,0.00094613,0.00073129,-0.00022379,0.00036187,-0.00014135,0.000560 78,-0.00014220,-0.00053400,0.00009168,-0.00067650,0.00017251,-0.000115 10,0.00007630,-0.00022342,0.00004461,0.00008711,-0.00002213,-0.0000102 0,0.00003364,0.00001773,0.00000024,-0.00001538,-0.00000307,0.00003896, -0.00001975,-0.00001312,-0.06204290,-0.19206680,0.11886880,0.00169052, 0.00545945,-0.00497003,0.06856051,0.20908458,-0.00002511,-0.00005744,- 0.00003363,-0.00016337,0.00032946,-0.00008409,0.00012394,0.00015516,0. 00020910,-0.00021360,-0.00049874,-0.00029228,-0.00591352,-0.01052727,0 .00863567,0.00024311,0.00033779,0.00049589,-0.00021320,0.00011044,0.00 007260,0.00003669,-0.00005514,-0.00004227,0.00030949,0.00072826,-0.000 24285,-0.00005260,-0.00018588,0.00014037,-0.00004796,-0.00019381,0.000 09037,0.00002776,-0.00005502,-0.00001919,-0.00002751,0.00001692,-0.000 01300,-0.00002908,0.00003300,0.00002457,0.05257789,0.12115650,-0.14715 662,0.00091171,0.00467249,-0.00506062,-0.05781205,-0.13004601,0.157502 69,0.00040344,0.00019954,0.00019161,0.00047710,0.00022177,0.00020749,0 .00046296,0.00015502,-0.00010531,-0.00009173,0.00017835,-0.00006445,0. 00095250,-0.00165455,0.00293409,0.00025034,-0.00059066,0.00025621,0.00 000610,-0.00006526,-0.00014265,-0.00003731,0.00004264,0.00001859,-0.00 023140,0.00127503,0.00076220,-0.00005797,0.00025609,0.00002461,-0.0000 3723,-0.00013730,-0.00000899,0.00003208,-0.00008062,-0.00003033,-0.000 00888,0.00000896,-0.00000387,-0.00000010,0.00002884,-0.00002195,-0.138 21829,0.00117548,-0.13156341,-0.01473442,0.00017641,-0.02506754,0.0057 0956,0.00048407,0.00940641,0.14620772,0.00009217,-0.00006872,0.0001469 6,0.00103887,-0.00555604,-0.00200826,-0.00107932,-0.00007451,-0.001566 67,0.00018800,0.00016321,-0.00010452,-0.01896642,-0.00036530,-0.024934 29,-0.00036079,0.00086294,0.00063872,-0.00012527,0.00003858,0.00015784 ,0.00001654,-0.00002338,0.00009407,0.00105888,0.00050386,-0.00111437,0 .00034857,-0.00067984,0.00035330,-0.00005901,-0.00025060,0.00030064,0. 00003332,-0.00001629,-0.00001906,-0.00000441,0.00000711,-0.00001109,-0 .00010920,0.00005859,0.00005329,0.00182128,-0.04770415,0.00033396,0.00 250785,-0.00107349,0.00495936,0.01477806,0.00061533,0.01909039,-0.0011 9201,0.05128914,-0.00005979,0.00004153,0.00003839,0.00105456,-0.003298 18,-0.00055329,-0.00086088,-0.00022457,-0.00051764,0.00021465,0.000027 40,0.00042423,-0.00853464,0.00219067,-0.01365979,-0.00057680,0.0002404 7,-0.00013535,0.00006377,0.00001230,0.00016106,-0.00005215,-0.00009464 ,0.00007769,0.00015833,-0.00149283,-0.00051991,0.00024519,-0.00010626, 0.00014790,0.00007625,0.00008637,0.00020870,-0.00002558,0.00011024,0.0 0001376,0.00004633,-0.00003314,0.00001256,-0.00009475,0.00002839,0.000 01087,-0.12815457,-0.00234527,-0.22987787,0.00572654,0.00033842,0.0089 6705,-0.01093832,-0.00095120,-0.01478546,0.14245454,0.00377415,0.24776 094,-0.00054295,0.00041964,0.00130285,0.00665885,0.01288419,-0.0102231 5,0.00039395,-0.00022545,-0.00001031,-0.00276803,-0.00016262,-0.002606 10,-0.06173274,0.02552801,-0.00766917,-0.01925215,-0.02604881,0.031088 59,0.00132899,-0.00155748,-0.00035684,-0.00586908,0.00107390,0.0016535 6,0.00058405,-0.00044965,-0.00054907,-0.00133224,-0.00065002,0.0008337 1,0.00020671,-0.00007259,0.00060496,0.00002051,0.00005141,-0.00004056, 0.00005208,-0.00001618,-0.00011198,-0.00005166,0.00005127,0.00002622,- 0.00081359,-0.00570216,0.00076263,-0.00034155,0.00021993,0.00032508,0. 00000863,-0.00064240,0.00022550,0.00046115,0.00063075,0.00098833,0.467 57502,-0.00079061,0.00013920,-0.00029734,0.00116348,-0.01160197,0.0159 9069,-0.00021586,0.00124062,-0.00058565,0.00162381,0.00163569,0.001515 23,0.04000665,-0.10848837,0.02558215,-0.00361585,0.00459358,-0.0011550 5,0.00021154,0.00059003,-0.00066446,0.00240304,-0.00031079,-0.00141526 ,-0.00034214,-0.00017098,-0.00082213,-0.00021283,0.00013249,0.00033611 ,0.00013202,0.00005046,0.00019885,-0.00003878,0.00004810,0.00001787,0. 00007529,-0.00005224,0.00003932,-0.00009331,0.00004923,0.00002904,-0.0 1330887,-0.04250401,0.02901737,0.00088841,0.00210998,0.00062563,0.0016 2149,-0.00707138,-0.00487463,-0.00017681,0.00277617,0.00063469,-0.0756 2908,0.20790531,0.00116612,0.00005673,0.00185319,0.00564304,0.03110853 ,-0.03427337,0.00120466,-0.00009336,0.00213859,-0.00442648,-0.00063157 ,-0.00556854,-0.01739400,0.03343317,-0.05850851,0.01284409,0.01075498, -0.01531148,-0.00083114,0.00115576,0.00045018,0.00158332,-0.00020070,0 .00024282,-0.00138333,0.00061613,-0.00113465,-0.00048902,-0.00043394,0 .00085929,-0.00013898,-0.00018210,0.00012405,-0.00003428,0.00001482,-0 .00002649,0.00002274,0.00003459,0.00001661,-0.00011585,0.00003518,0.00 008696,-0.00142328,0.00432813,0.00385775,0.00127751,0.00029537,-0.0001 4092,0.00048684,-0.00143182,0.00051888,-0.00023786,-0.00066624,0.00101 510,-0.16905511,-0.07653580,0.19266886,0.00163535,-0.00000656,-0.00018 601,0.00058572,0.00271558,-0.00421962,0.00007450,0.00017643,0.00074860 ,0.00041281,0.00027113,-0.00108800,-0.03080411,-0.01731484,0.02475900, 0.00172587,-0.00542685,0.00366009,0.00029169,0.00037013,-0.00036265,-0 .00169936,0.00095517,0.00020868,0.00068001,-0.00005064,0.00098665,-0.0 0016987,0.00007019,-0.00032918,-0.00008059,-0.00000146,-0.00025636,0.0 0001460,0.00000487,0.00001022,-0.00009100,0.00003220,-0.00002615,0.000 10222,-0.00003011,-0.00004478,0.00222740,0.00278111,-0.00086050,-0.000 05018,-0.00076087,-0.00065128,0.00032952,0.00119858,0.00003232,-0.0003 1138,-0.00059854,-0.00048383,-0.38410769,0.04628805,0.17121974,0.40936 209,-0.00064201,-0.00041656,0.00021563,-0.00012827,0.00139175,0.000415 18,-0.00007691,0.00003106,0.00035840,-0.00054777,0.00011765,-0.0001099 3,-0.03184691,0.01120153,0.00401866,-0.00156149,-0.00455501,0.00481221 ,-0.00004761,0.00034747,0.00028292,-0.00148755,0.00085099,0.00050913,0 .00025320,-0.00051452,0.00067730,-0.00006395,-0.00008200,-0.00042516,- 0.00009739,-0.00004784,-0.00012243,-0.00004367,0.00007574,0.00002799,- 0.00004110,0.00004507,-0.00002248,0.00007632,-0.00000789,-0.00004341,- 0.00049376,-0.00271769,0.00122839,-0.00251396,-0.00030337,0.00096112,- 0.00105864,0.00083958,0.00052916,-0.00011121,-0.00005203,-0.00006291,0 .07115547,-0.05142134,-0.00144194,-0.03059383,0.04480873,0.00121425,-0 .00005679,-0.00113335,-0.00008817,0.00064164,-0.00004262,0.00024271,-0 .00021496,-0.00055131,0.00084846,-0.00034287,0.00072932,0.03527284,-0. 00366787,-0.02254447,0.00074118,0.00647421,-0.00478165,-0.00030095,-0. 00001640,0.00009795,0.00209729,-0.00077865,-0.00021003,-0.00021758,0.0 0002817,-0.00089181,0.00040203,0.00005042,0.00054471,0.00011229,0.0000 4290,0.00028324,0.00001922,-0.00003621,-0.00003169,0.00009935,-0.00005 193,0.00003256,-0.00013887,0.00003191,0.00004564,-0.00031843,-0.002408 92,0.00233596,-0.00039054,0.00017283,-0.00012414,-0.00005521,-0.000695 10,0.00003340,0.00049256,0.00057100,0.00027309,0.15277644,0.01202712,- 0.08931470,-0.19282235,-0.01164054,0.11488781,-0.00005335,0.00016264,0 .00004688,-0.00009586,-0.00003965,-0.00008897,0.00007115,0.00004326,0. 00006643,0.00000623,0.00006372,-0.00001931,0.00178057,-0.00017132,0.00 078226,-0.01013204,-0.03522939,-0.00622130,-0.00484393,-0.00060375,-0. 00348024,0.00136673,0.00022724,0.00156712,-0.08790760,-0.05181123,-0.0 1124109,-0.00251184,-0.01860903,-0.00068459,0.00947889,0.02503798,-0.0 0141213,-0.00283763,0.00430684,0.00174741,0.00284653,-0.00029080,0.001 10953,0.00202919,-0.00105355,-0.00144708,-0.00411534,0.00077568,0.0024 5953,-0.00087819,-0.00033879,-0.00074531,-0.00021827,-0.00021619,0.000 48247,-0.00084468,-0.00005415,-0.00130917,-0.00060926,-0.00007623,0.00 000112,-0.00007985,-0.00011166,-0.00005260,0.37209157,-0.00029316,0.00 003662,-0.00006929,-0.00054531,0.00042650,0.00037169,0.00020687,0.0001 7678,0.00025671,0.00003007,0.00001367,-0.00013127,0.00167092,-0.001765 68,-0.00043386,-0.00825208,-0.01387284,-0.00600651,-0.00163798,0.00080 196,-0.00028900,0.00075168,0.00091922,0.00020476,-0.01614308,-0.209140 52,0.02272783,-0.01136051,-0.03011367,0.00125794,-0.01057130,-0.046943 77,-0.00365421,0.00701374,-0.00438531,-0.00263751,-0.00144511,0.002468 59,0.00193985,-0.00085662,0.00220125,-0.00089885,0.00064097,0.00020055 ,-0.00041625,0.00032350,0.00044977,0.00050139,-0.00038240,0.00027929,- 0.00063868,-0.00018071,-0.00060467,0.00102737,-0.00099714,0.00032266,- 0.00022636,-0.00007789,0.00040844,-0.00013978,0.09046445,0.34358260,-0 .00018210,0.00011119,-0.00006506,-0.00031334,0.00035302,0.00014630,0.0 0019136,0.00017655,0.00023568,0.00002422,-0.00001566,-0.00000024,0.001 72606,-0.00099834,-0.00114287,-0.01174036,-0.03107012,-0.00331058,-0.0 0495153,-0.00084568,-0.00323994,0.00166051,-0.00109532,0.00259641,-0.0 1614225,-0.00718929,-0.08272641,0.00641846,0.02918258,0.00928294,-0.00 429127,-0.01217416,0.00354509,0.00181452,-0.00230799,0.00082319,0.0009 0407,0.00087930,0.00061969,-0.00217828,0.00089126,0.00128637,-0.000229 67,0.00041749,-0.00118090,0.00019491,0.00002428,0.00071239,-0.00025931 ,-0.00029612,0.00004443,0.00047727,-0.00011038,0.00093176,0.00005276,0 .00035644,0.00045615,-0.00030209,-0.00015276,0.00035912,0.28750546,0.0 2521995,0.33239354,-0.00002765,0.00001794,-0.00001298,-0.00003862,0.00 010276,0.00006483,0.00004119,0.00003016,0.00004949,-0.00000243,-0.0000 0989,-0.00000200,0.00035765,-0.00004993,-0.00026675,0.00034603,-0.0029 6213,0.00059077,-0.00042071,0.00006282,-0.00036683,0.00028840,-0.00004 399,0.00044935,-0.00956935,0.00206722,-0.00872483,-0.00009435,0.000946 24,0.00020283,0.00283319,0.00096134,0.00134534,-0.00060219,0.00020787, 0.00006532,-0.00013164,0.00007156,-0.00088463,-0.00013494,0.00002455,0 .00022974,-0.00031387,0.00017197,-0.00017515,0.00000607,-0.00006428,0. 00009778,0.00001988,-0.00008458,0.00012072,-0.00038956,0.00003485,0.00 006199,0.00013100,0.00008659,0.00008015,-0.00004774,-0.00001730,0.0000 6609,-0.27454301,-0.04835892,-0.26037939,0.28229266,-0.00000958,0.0000 4713,-0.00001513,-0.00005755,0.00000030,0.00000718,0.00002061,0.000033 64,0.00003553,-0.00002471,0.00001224,-0.00001269,-0.00012457,-0.000279 65,-0.00025673,-0.00119852,-0.00721678,0.00006688,-0.00145481,0.000025 50,-0.00118962,0.00029419,0.00006476,0.00012613,-0.03250395,-0.0073895 3,-0.03112021,-0.00058327,0.00058357,0.00080013,-0.00094610,0.00120195 ,-0.00142291,0.00011164,0.00046584,0.00069784,0.00158712,-0.00087975,0 .00045105,0.00015841,-0.00002503,0.00026523,0.00023904,-0.00024123,0.0 0006839,0.00011808,0.00010717,-0.00002056,-0.00007919,0.00016900,-0.00 002696,-0.00001307,0.00015409,0.00009698,0.00013900,0.00002755,0.00001 045,-0.00000184,0.00000024,0.00000983,-0.01247606,-0.04546143,-0.00135 625,0.04680515,0.05860040,0.00002402,0.00000033,0.00001322,0.00007129, -0.00003095,-0.00004962,-0.00001962,-0.00001780,-0.00001666,-0.0000094 8,0.00000721,0.00000282,-0.00021762,-0.00009523,-0.00006522,-0.0001659 3,-0.00099523,0.00012350,-0.00038809,-0.00024367,0.00036359,0.00006170 ,-0.00023225,0.00067861,0.00013885,0.00470062,-0.00213910,0.00084681,0 .00091920,0.00091349,0.00087763,0.00145753,0.00002247,-0.00006904,0.00 070816,0.00033329,0.00024122,-0.00069200,0.00011542,-0.00015712,-0.000 26860,-0.00036468,0.00034326,-0.00003293,0.00007831,0.00006276,-0.0000 0889,-0.00000873,0.00002762,-0.00002152,-0.00003795,0.00002078,0.00006 118,0.00000619,-0.00001831,-0.00002021,-0.00000977,0.00000751,-0.00001 454,0.00000294,-0.26906641,-0.03796590,-0.26176704,0.26738816,0.032785 45,0.26180489\\-0.00002067,0.00000326,0.00002730,0.00003337,0.00003295 ,0.00001932,0.00000617,-0.00003577,-0.00001029,0.00000270,0.00002759,- 0.00002673,0.00003347,-0.00002848,0.00005725,0.00000468,0.00001954,-0. 00004780,-0.00001752,-0.00003347,-0.00001777,0.00000661,0.00001558,-0. 00002385,0.00003020,0.00008021,0.00005173,-0.00000954,-0.00002883,0.00 002099,-0.00003434,0.00000994,-0.00000382,-0.00002084,-0.00002641,-0.0 0000069,0.00001396,0.00001484,0.00002389,0.00001923,0.00000193,-0.0000 3818,0.00001444,0.00000309,-0.00006546,-0.00002838,-0.00000377,0.00001 459,0.00001012,0.00002556,-0.00002277,0.00001939,-0.00001212,0.0000310 1,0.00005767,-0.00002557,-0.00001633,-0.00010167,-0.00000725,0.0000470 2,-0.00010749,-0.00003372,-0.00007825,0.00008843,0.00000089,0.00005883 \\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 6 days 9 hours 58 minutes 43.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 06:29:45 2018.