Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104474/Gau-35427.inp" -scrdir="/scratch/9104474/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35432. 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-r15.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 3.11414 -0.6552 -0.39818 6 2.14272 -0.83128 -0.87262 1 2.10604 -0.27192 -1.81164 1 2.05741 -1.89982 -1.09836 6 1.00619 -0.40723 0.05928 6 -0.35375 -0.51375 -0.65224 1 -0.33956 0.18499 -1.49983 1 -0.41288 -1.52298 -1.0781 6 -1.64467 -0.30111 0.16235 1 -1.65964 -0.99563 1.00914 6 -1.85946 1.1233 0.67407 1 -1.07938 1.4249 1.3799 1 -2.83127 1.19107 1.17464 1 -1.84289 1.84421 -0.15466 6 1.0735 -1.13434 1.40137 1 2.08215 -1.07089 1.8227 1 0.82502 -2.19213 1.26168 1 0.37409 -0.71108 2.12861 8 1.2588 1.02187 0.45269 8 1.2944 1.85097 -0.57304 8 -2.76436 -0.72876 -0.63155 1 -2.89112 -0.09165 -1.35403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0936 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5297 estimate D2E/DX2 ! ! R5 R(5,6) 1.5385 estimate D2E/DX2 ! ! R6 R(5,15) 1.5279 estimate D2E/DX2 ! ! R7 R(5,19) 1.5036 estimate D2E/DX2 ! ! R8 R(6,7) 1.0986 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.5412 estimate D2E/DX2 ! ! R11 R(9,10) 1.0953 estimate D2E/DX2 ! ! R12 R(9,11) 1.5287 estimate D2E/DX2 ! ! R13 R(9,21) 1.4377 estimate D2E/DX2 ! ! R14 R(11,12) 1.0944 estimate D2E/DX2 ! ! R15 R(11,13) 1.0952 estimate D2E/DX2 ! ! R16 R(11,14) 1.0985 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0955 estimate D2E/DX2 ! ! R19 R(15,18) 1.0942 estimate D2E/DX2 ! ! R20 R(19,20) 1.3194 estimate D2E/DX2 ! ! R21 R(21,22) 0.9716 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6291 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3687 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5175 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.624 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8784 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7599 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8427 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7451 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.3402 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.3444 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.5908 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.4205 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.5396 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.9108 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.104 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6394 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3207 estimate D2E/DX2 ! ! A18 A(8,6,9) 106.6762 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.4264 estimate D2E/DX2 ! ! A20 A(6,9,11) 115.0351 estimate D2E/DX2 ! ! A21 A(6,9,21) 108.6292 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.2767 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.1596 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.6457 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.8711 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.5914 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.9055 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.7019 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.1551 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5155 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.5481 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.7247 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.8128 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.2977 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2572 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4767 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.4929 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 174.1194 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -57.0714 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 54.4671 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 53.6027 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -177.5881 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -66.0496 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -66.411 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 62.3983 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 173.9368 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -62.5682 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 51.6349 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 172.4669 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 170.0327 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -75.7642 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 45.0678 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 55.7267 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 169.9297 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -69.2382 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 49.5757 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -69.803 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 170.0663 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 176.5109 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 57.1322 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -62.9986 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -65.0326 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 175.5887 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 55.4579 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 59.9675 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -60.4816 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 177.7545 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -55.7846 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 67.6563 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -167.725 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -179.8869 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -56.446 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 68.1727 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 65.1658 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -171.3933 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -46.7747 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -63.4544 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 175.9076 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 56.1205 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 60.0659 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -60.5721 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 179.6408 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 172.9903 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 52.3523 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -67.4348 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -70.8632 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 173.0797 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 56.3107 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 3.114141 -0.655196 -0.398182 2 6 0 2.142720 -0.831275 -0.872616 3 1 0 2.106038 -0.271917 -1.811644 4 1 0 2.057409 -1.899816 -1.098357 5 6 0 1.006195 -0.407230 0.059282 6 6 0 -0.353745 -0.513752 -0.652243 7 1 0 -0.339560 0.184988 -1.499826 8 1 0 -0.412883 -1.522979 -1.078097 9 6 0 -1.644669 -0.301110 0.162354 10 1 0 -1.659639 -0.995631 1.009140 11 6 0 -1.859459 1.123304 0.674069 12 1 0 -1.079377 1.424896 1.379904 13 1 0 -2.831267 1.191074 1.174636 14 1 0 -1.842893 1.844209 -0.154664 15 6 0 1.073495 -1.134344 1.401374 16 1 0 2.082152 -1.070895 1.822695 17 1 0 0.825016 -2.192131 1.261676 18 1 0 0.374086 -0.711081 2.128607 19 8 0 1.258798 1.021868 0.452688 20 8 0 1.294397 1.850966 -0.573040 21 8 0 -2.764362 -0.728762 -0.631546 22 1 0 -2.891119 -0.091652 -1.354027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095331 0.000000 3 H 1.777934 1.093618 0.000000 4 H 1.776515 1.095453 1.777976 0.000000 5 C 2.171220 1.529685 2.174472 2.161710 0.000000 6 C 3.480056 2.526207 2.730060 2.816710 1.538523 7 H 3.721234 2.754614 2.507378 3.202038 2.143034 8 H 3.695298 2.655519 2.906581 2.498952 2.133614 9 C 4.804774 3.961888 4.238552 4.225001 2.654989 10 H 4.988530 4.245698 4.760347 4.367555 2.890522 11 C 5.389757 4.714875 4.883705 5.255721 3.306429 12 H 5.007391 4.532777 4.817886 5.199511 3.074140 13 H 6.421086 5.746450 5.952747 6.214439 4.304034 14 H 5.556844 4.853739 4.776780 5.488227 3.637589 15 C 2.762647 2.531032 3.483304 2.793329 1.527886 16 H 2.483969 2.706619 3.721204 3.036489 2.169737 17 H 3.218290 2.853677 3.843636 2.678432 2.159733 18 H 3.727692 3.485664 4.326442 3.828833 2.184947 19 O 2.641746 2.443745 2.742060 3.402904 1.503628 20 O 3.102079 2.829101 2.588346 3.863484 2.362698 21 O 5.883593 4.914069 5.032110 4.983849 3.846781 22 H 6.106912 5.110610 5.021303 5.274728 4.157654 6 7 8 9 10 6 C 0.000000 7 H 1.098561 0.000000 8 H 1.096990 1.760790 0.000000 9 C 1.541191 2.168512 2.132834 0.000000 10 H 2.167432 3.071055 2.487781 1.095276 0.000000 11 C 2.589639 2.813601 3.487905 1.528706 2.154550 12 H 2.900779 3.221420 3.895632 2.186568 2.516569 13 H 3.518811 3.791248 4.276619 2.158551 2.486319 14 H 2.832865 2.611989 3.773011 2.177656 3.074526 15 C 2.576721 3.486305 2.916870 3.101268 2.764618 16 H 3.517004 4.298962 3.852814 4.151927 3.829953 17 H 2.805266 3.825288 2.730329 3.299062 2.769277 18 H 2.881285 3.804965 3.400213 2.847736 2.338849 19 O 2.485819 2.658463 3.407942 3.203855 3.591269 20 O 2.883494 2.510823 3.814891 3.716227 4.396901 21 O 2.420275 2.732858 2.521833 1.437663 1.995866 22 H 2.666259 2.570650 2.875150 1.974062 2.813944 11 12 13 14 15 11 C 0.000000 12 H 1.094390 0.000000 13 H 1.095249 1.779305 0.000000 14 H 1.098534 1.764562 1.780592 0.000000 15 C 3.772024 3.344403 4.550401 4.449534 0.000000 16 H 4.655121 4.052197 5.447767 5.273875 1.094955 17 H 4.306251 4.089447 4.982174 5.041408 1.095523 18 H 3.235641 2.689890 3.847407 4.081400 1.094163 19 O 3.127751 2.547395 4.156738 3.265824 2.362963 20 O 3.468657 3.103277 4.528900 3.165071 3.585970 21 O 2.440006 3.394606 2.636767 2.774293 4.361927 22 H 2.579460 3.613406 2.836037 2.506952 4.939393 16 17 18 19 20 16 H 0.000000 17 H 1.775473 0.000000 18 H 1.772156 1.774378 0.000000 19 O 2.633342 3.342517 2.567982 0.000000 20 O 3.859712 4.464654 3.835356 1.319390 0.000000 21 O 5.443257 4.313858 4.179547 4.519523 4.809568 22 H 5.981965 5.006353 4.813938 4.661111 4.679984 21 22 21 O 0.000000 22 H 0.971574 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.114141 -0.655196 -0.398182 2 6 0 2.142720 -0.831275 -0.872616 3 1 0 2.106038 -0.271917 -1.811644 4 1 0 2.057409 -1.899816 -1.098357 5 6 0 1.006195 -0.407230 0.059282 6 6 0 -0.353745 -0.513752 -0.652243 7 1 0 -0.339560 0.184988 -1.499826 8 1 0 -0.412883 -1.522979 -1.078097 9 6 0 -1.644669 -0.301110 0.162354 10 1 0 -1.659639 -0.995631 1.009140 11 6 0 -1.859459 1.123304 0.674069 12 1 0 -1.079377 1.424896 1.379904 13 1 0 -2.831267 1.191074 1.174636 14 1 0 -1.842893 1.844209 -0.154664 15 6 0 1.073495 -1.134344 1.401374 16 1 0 2.082152 -1.070895 1.822695 17 1 0 0.825016 -2.192131 1.261676 18 1 0 0.374086 -0.711081 2.128607 19 8 0 1.258798 1.021868 0.452688 20 8 0 1.294397 1.850966 -0.573040 21 8 0 -2.764362 -0.728762 -0.631546 22 1 0 -2.891119 -0.091652 -1.354027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2257476 1.0932151 0.9632089 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 505.1090221078 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 = 505.0934803391 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.86D-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) = -462.048171499 A.U. after 20 cycles NFock= 20 Conv=0.44D-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 -- -19.36830 -19.32320 -19.25542 -10.37332 -10.34702 Alpha occ. eigenvalues -- -10.29698 -10.29690 -10.29194 -10.27877 -1.28971 Alpha occ. eigenvalues -- -1.12390 -0.99286 -0.89596 -0.85875 -0.80945 Alpha occ. eigenvalues -- -0.79695 -0.71456 -0.66948 -0.60870 -0.59895 Alpha occ. eigenvalues -- -0.58304 -0.57171 -0.55830 -0.53051 -0.51612 Alpha occ. eigenvalues -- -0.49956 -0.49484 -0.48465 -0.48089 -0.46230 Alpha occ. eigenvalues -- -0.45570 -0.44152 -0.43397 -0.40691 -0.37098 Alpha occ. eigenvalues -- -0.36632 -0.35992 Alpha virt. eigenvalues -- 0.02857 0.03455 0.03588 0.04253 0.05041 Alpha virt. eigenvalues -- 0.05424 0.05655 0.05911 0.06684 0.07381 Alpha virt. eigenvalues -- 0.07756 0.08061 0.08739 0.10051 0.10832 Alpha virt. eigenvalues -- 0.10977 0.11325 0.11894 0.12141 0.12592 Alpha virt. eigenvalues -- 0.12795 0.13084 0.13306 0.14218 0.14353 Alpha virt. eigenvalues -- 0.14606 0.14942 0.15506 0.16022 0.16116 Alpha virt. eigenvalues -- 0.16614 0.17371 0.17726 0.18320 0.19062 Alpha virt. eigenvalues -- 0.19252 0.19735 0.20195 0.21362 0.21632 Alpha virt. eigenvalues -- 0.22246 0.22381 0.23031 0.23667 0.23905 Alpha virt. eigenvalues -- 0.24296 0.25056 0.25438 0.25585 0.26381 Alpha virt. eigenvalues -- 0.26714 0.27010 0.27894 0.28323 0.28512 Alpha virt. eigenvalues -- 0.28890 0.29273 0.29811 0.30246 0.30519 Alpha virt. eigenvalues -- 0.31191 0.32042 0.32393 0.32682 0.33491 Alpha virt. eigenvalues -- 0.33718 0.33855 0.34395 0.35127 0.35643 Alpha virt. eigenvalues -- 0.36235 0.36433 0.36940 0.37049 0.37379 Alpha virt. eigenvalues -- 0.38021 0.38352 0.38708 0.39455 0.39697 Alpha virt. eigenvalues -- 0.40155 0.40777 0.41221 0.41507 0.41773 Alpha virt. eigenvalues -- 0.42099 0.42324 0.43731 0.44102 0.44527 Alpha virt. eigenvalues -- 0.44770 0.45246 0.45418 0.45693 0.46151 Alpha virt. eigenvalues -- 0.47029 0.47507 0.48293 0.48396 0.48628 Alpha virt. eigenvalues -- 0.48942 0.49955 0.50424 0.50661 0.51477 Alpha virt. eigenvalues -- 0.51921 0.52467 0.52960 0.53275 0.53815 Alpha virt. eigenvalues -- 0.54148 0.54488 0.55146 0.55500 0.55852 Alpha virt. eigenvalues -- 0.56271 0.56711 0.57383 0.58088 0.58943 Alpha virt. eigenvalues -- 0.59241 0.59956 0.60371 0.61014 0.61202 Alpha virt. eigenvalues -- 0.61473 0.62869 0.63145 0.63797 0.64447 Alpha virt. eigenvalues -- 0.65274 0.66077 0.66361 0.67095 0.68406 Alpha virt. eigenvalues -- 0.68587 0.68981 0.69888 0.70410 0.70856 Alpha virt. eigenvalues -- 0.71774 0.72532 0.72798 0.74012 0.74379 Alpha virt. eigenvalues -- 0.75573 0.75891 0.76862 0.77212 0.77708 Alpha virt. eigenvalues -- 0.78212 0.78748 0.79339 0.79963 0.80743 Alpha virt. eigenvalues -- 0.80867 0.81263 0.82157 0.83054 0.83299 Alpha virt. eigenvalues -- 0.83955 0.84652 0.85159 0.86259 0.87067 Alpha virt. eigenvalues -- 0.87319 0.87747 0.88212 0.88936 0.89210 Alpha virt. eigenvalues -- 0.89871 0.90396 0.90528 0.91406 0.92170 Alpha virt. eigenvalues -- 0.92880 0.93057 0.94022 0.94515 0.95576 Alpha virt. eigenvalues -- 0.95828 0.96634 0.97349 0.97699 0.98321 Alpha virt. eigenvalues -- 0.98690 0.99244 1.00364 1.00753 1.01652 Alpha virt. eigenvalues -- 1.01935 1.02606 1.02890 1.03979 1.04416 Alpha virt. eigenvalues -- 1.04790 1.05065 1.05961 1.06779 1.07069 Alpha virt. eigenvalues -- 1.07379 1.09722 1.09890 1.10383 1.11000 Alpha virt. eigenvalues -- 1.11228 1.11931 1.12215 1.13243 1.13770 Alpha virt. eigenvalues -- 1.14128 1.15634 1.15791 1.16385 1.16926 Alpha virt. eigenvalues -- 1.17533 1.18052 1.19073 1.19188 1.20171 Alpha virt. eigenvalues -- 1.21520 1.21854 1.22134 1.23259 1.23650 Alpha virt. eigenvalues -- 1.24786 1.25624 1.25797 1.27494 1.27777 Alpha virt. eigenvalues -- 1.28458 1.29537 1.30353 1.31619 1.31813 Alpha virt. eigenvalues -- 1.33025 1.33386 1.34344 1.34497 1.35107 Alpha virt. eigenvalues -- 1.35584 1.36763 1.37896 1.38777 1.38874 Alpha virt. eigenvalues -- 1.39399 1.40414 1.41184 1.41374 1.42508 Alpha virt. eigenvalues -- 1.42844 1.43660 1.43863 1.45072 1.45292 Alpha virt. eigenvalues -- 1.45575 1.47008 1.48072 1.49201 1.50045 Alpha virt. eigenvalues -- 1.50387 1.51439 1.51607 1.53115 1.53372 Alpha virt. eigenvalues -- 1.54587 1.55464 1.55952 1.56114 1.57768 Alpha virt. eigenvalues -- 1.57928 1.58577 1.59515 1.60141 1.60231 Alpha virt. eigenvalues -- 1.60811 1.61432 1.62562 1.63011 1.63286 Alpha virt. eigenvalues -- 1.63576 1.64252 1.65138 1.65580 1.66038 Alpha virt. eigenvalues -- 1.66627 1.67667 1.68264 1.69852 1.70326 Alpha virt. eigenvalues -- 1.71545 1.71720 1.72419 1.73328 1.73535 Alpha virt. eigenvalues -- 1.74179 1.75020 1.75619 1.76390 1.76722 Alpha virt. eigenvalues -- 1.77218 1.77733 1.78238 1.78844 1.79876 Alpha virt. eigenvalues -- 1.80867 1.81510 1.81829 1.83741 1.84860 Alpha virt. eigenvalues -- 1.84980 1.85176 1.85887 1.87280 1.88130 Alpha virt. eigenvalues -- 1.88896 1.90765 1.91479 1.92111 1.92385 Alpha virt. eigenvalues -- 1.92969 1.94136 1.94920 1.96030 1.96689 Alpha virt. eigenvalues -- 1.97794 1.99174 2.00497 2.01110 2.01741 Alpha virt. eigenvalues -- 2.02890 2.03527 2.04624 2.05042 2.06072 Alpha virt. eigenvalues -- 2.06496 2.07850 2.08794 2.09959 2.11823 Alpha virt. eigenvalues -- 2.12520 2.13244 2.13773 2.14109 2.15761 Alpha virt. eigenvalues -- 2.16811 2.17642 2.18637 2.18690 2.19501 Alpha virt. eigenvalues -- 2.21251 2.21560 2.21956 2.24105 2.24387 Alpha virt. eigenvalues -- 2.25175 2.25901 2.26675 2.28820 2.29516 Alpha virt. eigenvalues -- 2.30520 2.32127 2.32994 2.33344 2.34045 Alpha virt. eigenvalues -- 2.35646 2.36394 2.37630 2.38862 2.39805 Alpha virt. eigenvalues -- 2.41055 2.42656 2.43395 2.43974 2.46557 Alpha virt. eigenvalues -- 2.46971 2.50034 2.51176 2.53788 2.55399 Alpha virt. eigenvalues -- 2.57176 2.57330 2.58811 2.60142 2.61420 Alpha virt. eigenvalues -- 2.64207 2.65891 2.66395 2.67792 2.69743 Alpha virt. eigenvalues -- 2.71206 2.73391 2.78283 2.79432 2.81347 Alpha virt. eigenvalues -- 2.81973 2.85201 2.85372 2.87075 2.90132 Alpha virt. eigenvalues -- 2.92655 2.94804 2.95052 2.97434 2.99463 Alpha virt. eigenvalues -- 2.99735 3.02417 3.04082 3.06856 3.07430 Alpha virt. eigenvalues -- 3.09514 3.15582 3.17375 3.18577 3.19603 Alpha virt. eigenvalues -- 3.23856 3.25388 3.27225 3.28673 3.30923 Alpha virt. eigenvalues -- 3.32105 3.33017 3.33557 3.35618 3.36845 Alpha virt. eigenvalues -- 3.37799 3.39091 3.41043 3.42515 3.43289 Alpha virt. eigenvalues -- 3.44206 3.46062 3.47107 3.47355 3.48023 Alpha virt. eigenvalues -- 3.48579 3.49814 3.51151 3.51841 3.52990 Alpha virt. eigenvalues -- 3.54823 3.55384 3.57490 3.58745 3.58938 Alpha virt. eigenvalues -- 3.60183 3.61478 3.61938 3.63082 3.64707 Alpha virt. eigenvalues -- 3.65517 3.66104 3.67256 3.67952 3.69380 Alpha virt. eigenvalues -- 3.69985 3.71428 3.72261 3.73386 3.73628 Alpha virt. eigenvalues -- 3.75355 3.77055 3.78153 3.79042 3.79823 Alpha virt. eigenvalues -- 3.80503 3.82358 3.82793 3.83693 3.84961 Alpha virt. eigenvalues -- 3.85205 3.86285 3.87834 3.89225 3.90568 Alpha virt. eigenvalues -- 3.92215 3.92645 3.94049 3.94126 3.94990 Alpha virt. eigenvalues -- 3.96026 3.97322 3.98854 3.99518 4.00909 Alpha virt. eigenvalues -- 4.03338 4.03954 4.04890 4.05406 4.07270 Alpha virt. eigenvalues -- 4.07646 4.09618 4.10490 4.10579 4.11639 Alpha virt. eigenvalues -- 4.13002 4.13697 4.14702 4.15574 4.18522 Alpha virt. eigenvalues -- 4.19751 4.20387 4.22002 4.22878 4.24262 Alpha virt. eigenvalues -- 4.27046 4.28336 4.30560 4.31622 4.33485 Alpha virt. eigenvalues -- 4.34932 4.36276 4.36964 4.39586 4.40993 Alpha virt. eigenvalues -- 4.42005 4.42616 4.44379 4.46867 4.47089 Alpha virt. eigenvalues -- 4.48978 4.50535 4.51012 4.53296 4.55011 Alpha virt. eigenvalues -- 4.55443 4.55723 4.56489 4.59365 4.60304 Alpha virt. eigenvalues -- 4.61495 4.62996 4.63905 4.64737 4.66451 Alpha virt. eigenvalues -- 4.66898 4.68273 4.69855 4.71845 4.72698 Alpha virt. eigenvalues -- 4.72851 4.73926 4.75341 4.76135 4.78020 Alpha virt. eigenvalues -- 4.78816 4.81935 4.82690 4.83779 4.86108 Alpha virt. eigenvalues -- 4.87968 4.89040 4.90378 4.91236 4.92055 Alpha virt. eigenvalues -- 4.92563 4.96147 4.97205 5.00749 5.01376 Alpha virt. eigenvalues -- 5.03525 5.04623 5.06471 5.06508 5.07832 Alpha virt. eigenvalues -- 5.08655 5.10336 5.11703 5.14209 5.14822 Alpha virt. eigenvalues -- 5.15252 5.17023 5.18981 5.19788 5.22053 Alpha virt. eigenvalues -- 5.23411 5.24169 5.25916 5.26786 5.27769 Alpha virt. eigenvalues -- 5.29251 5.30487 5.32173 5.33874 5.34861 Alpha virt. eigenvalues -- 5.35653 5.38017 5.40649 5.42387 5.43318 Alpha virt. eigenvalues -- 5.45548 5.46400 5.48342 5.51355 5.51409 Alpha virt. eigenvalues -- 5.55761 5.56517 5.57829 5.61959 5.62974 Alpha virt. eigenvalues -- 5.65156 5.68263 5.69071 5.77153 5.80431 Alpha virt. eigenvalues -- 5.82518 5.83688 5.84914 5.85764 5.87624 Alpha virt. eigenvalues -- 5.90243 5.91992 5.94056 5.95796 5.98667 Alpha virt. eigenvalues -- 5.99326 6.01706 6.03360 6.05893 6.06998 Alpha virt. eigenvalues -- 6.10092 6.11925 6.26418 6.29177 6.32535 Alpha virt. eigenvalues -- 6.35890 6.37972 6.40002 6.45288 6.50906 Alpha virt. eigenvalues -- 6.55454 6.58084 6.59830 6.60901 6.62362 Alpha virt. eigenvalues -- 6.63804 6.64634 6.66224 6.68003 6.70525 Alpha virt. eigenvalues -- 6.72112 6.74312 6.78378 6.79977 6.85380 Alpha virt. eigenvalues -- 6.86649 6.91131 6.98071 7.02054 7.02812 Alpha virt. eigenvalues -- 7.07702 7.12987 7.14860 7.18358 7.18690 Alpha virt. eigenvalues -- 7.23333 7.29856 7.33938 7.40469 7.47720 Alpha virt. eigenvalues -- 7.49788 7.58000 7.80549 7.88897 7.98164 Alpha virt. eigenvalues -- 8.23332 8.37409 13.57159 15.88862 16.10494 Alpha virt. eigenvalues -- 17.24691 17.45123 17.60405 18.05233 18.60386 Alpha virt. eigenvalues -- 19.59434 Beta occ. eigenvalues -- -19.35938 -19.30635 -19.25540 -10.37366 -10.34703 Beta occ. eigenvalues -- -10.29690 -10.29679 -10.29176 -10.27875 -1.26075 Beta occ. eigenvalues -- -1.12384 -0.97097 -0.88032 -0.85304 -0.80846 Beta occ. eigenvalues -- -0.79639 -0.71302 -0.66103 -0.60367 -0.58131 Beta occ. eigenvalues -- -0.57327 -0.56243 -0.53921 -0.52298 -0.50695 Beta occ. eigenvalues -- -0.49493 -0.49213 -0.48351 -0.46631 -0.46006 Beta occ. eigenvalues -- -0.44785 -0.43827 -0.42889 -0.40433 -0.36422 Beta occ. eigenvalues -- -0.34754 Beta virt. eigenvalues -- -0.03406 0.02860 0.03465 0.03602 0.04259 Beta virt. eigenvalues -- 0.05046 0.05447 0.05652 0.05931 0.06677 Beta virt. eigenvalues -- 0.07390 0.07785 0.08080 0.08733 0.10078 Beta virt. eigenvalues -- 0.10903 0.11006 0.11344 0.11948 0.12228 Beta virt. eigenvalues -- 0.12601 0.12833 0.13100 0.13354 0.14260 Beta virt. eigenvalues -- 0.14387 0.14649 0.14972 0.15535 0.16028 Beta virt. eigenvalues -- 0.16143 0.16680 0.17485 0.18041 0.18395 Beta virt. eigenvalues -- 0.19068 0.19283 0.19884 0.20203 0.21613 Beta virt. eigenvalues -- 0.21937 0.22345 0.22648 0.23123 0.23665 Beta virt. eigenvalues -- 0.24012 0.24351 0.25065 0.25448 0.25685 Beta virt. eigenvalues -- 0.26474 0.26934 0.27094 0.27997 0.28349 Beta virt. eigenvalues -- 0.28802 0.28896 0.29305 0.29904 0.30309 Beta virt. eigenvalues -- 0.30583 0.31347 0.32090 0.32402 0.32696 Beta virt. eigenvalues -- 0.33533 0.33774 0.33881 0.34437 0.35140 Beta virt. eigenvalues -- 0.35657 0.36268 0.36429 0.36975 0.37099 Beta virt. eigenvalues -- 0.37399 0.38098 0.38382 0.38701 0.39461 Beta virt. eigenvalues -- 0.39727 0.40200 0.40788 0.41219 0.41539 Beta virt. eigenvalues -- 0.41802 0.42106 0.42331 0.43768 0.44129 Beta virt. eigenvalues -- 0.44529 0.44776 0.45247 0.45447 0.45705 Beta virt. eigenvalues -- 0.46148 0.47071 0.47589 0.48335 0.48419 Beta virt. eigenvalues -- 0.48644 0.48984 0.49982 0.50450 0.50661 Beta virt. eigenvalues -- 0.51498 0.51957 0.52497 0.52973 0.53298 Beta virt. eigenvalues -- 0.53838 0.54184 0.54507 0.55169 0.55526 Beta virt. eigenvalues -- 0.55884 0.56354 0.56702 0.57389 0.58134 Beta virt. eigenvalues -- 0.58957 0.59246 0.59976 0.60390 0.61032 Beta virt. eigenvalues -- 0.61221 0.61473 0.62918 0.63259 0.63830 Beta virt. eigenvalues -- 0.64475 0.65306 0.66112 0.66451 0.67154 Beta virt. eigenvalues -- 0.68447 0.68683 0.68990 0.69916 0.70508 Beta virt. eigenvalues -- 0.70886 0.71799 0.72612 0.72852 0.74029 Beta virt. eigenvalues -- 0.74431 0.75838 0.76003 0.76909 0.77295 Beta virt. eigenvalues -- 0.77755 0.78352 0.78793 0.79376 0.80038 Beta virt. eigenvalues -- 0.80765 0.80867 0.81419 0.82226 0.83116 Beta virt. eigenvalues -- 0.83365 0.84031 0.84680 0.85180 0.86341 Beta virt. eigenvalues -- 0.87144 0.87424 0.87803 0.88249 0.89019 Beta virt. eigenvalues -- 0.89276 0.89899 0.90425 0.90571 0.91428 Beta virt. eigenvalues -- 0.92230 0.92919 0.93213 0.94058 0.94613 Beta virt. eigenvalues -- 0.95655 0.95955 0.96802 0.97382 0.97818 Beta virt. eigenvalues -- 0.98368 0.98747 0.99313 1.00467 1.00809 Beta virt. eigenvalues -- 1.01691 1.01986 1.02699 1.03044 1.04042 Beta virt. eigenvalues -- 1.04458 1.04852 1.05156 1.06023 1.06804 Beta virt. eigenvalues -- 1.07128 1.07507 1.09753 1.09927 1.10406 Beta virt. eigenvalues -- 1.11070 1.11252 1.11968 1.12312 1.13295 Beta virt. eigenvalues -- 1.13791 1.14154 1.15707 1.15854 1.16434 Beta virt. eigenvalues -- 1.16987 1.17570 1.18066 1.19184 1.19233 Beta virt. eigenvalues -- 1.20274 1.21590 1.21887 1.22162 1.23328 Beta virt. eigenvalues -- 1.23675 1.24908 1.25672 1.25834 1.27580 Beta virt. eigenvalues -- 1.27799 1.28493 1.29551 1.30388 1.31678 Beta virt. eigenvalues -- 1.31844 1.33064 1.33450 1.34403 1.34530 Beta virt. eigenvalues -- 1.35252 1.35623 1.36826 1.37922 1.38798 Beta virt. eigenvalues -- 1.38935 1.39455 1.40533 1.41248 1.41414 Beta virt. eigenvalues -- 1.42562 1.42972 1.43736 1.43890 1.45153 Beta virt. eigenvalues -- 1.45385 1.45584 1.47099 1.48323 1.49301 Beta virt. eigenvalues -- 1.50114 1.50442 1.51507 1.51694 1.53132 Beta virt. eigenvalues -- 1.53478 1.54683 1.55596 1.56028 1.56194 Beta virt. eigenvalues -- 1.57802 1.58045 1.58606 1.59545 1.60216 Beta virt. eigenvalues -- 1.60317 1.60855 1.61502 1.62633 1.63077 Beta virt. eigenvalues -- 1.63347 1.63608 1.64307 1.65198 1.65651 Beta virt. eigenvalues -- 1.66121 1.66741 1.67718 1.68347 1.69954 Beta virt. eigenvalues -- 1.70372 1.71602 1.71772 1.72474 1.73355 Beta virt. eigenvalues -- 1.73590 1.74259 1.75137 1.75681 1.76470 Beta virt. eigenvalues -- 1.76826 1.77334 1.77879 1.78301 1.78877 Beta virt. eigenvalues -- 1.79972 1.80886 1.81623 1.81892 1.83811 Beta virt. eigenvalues -- 1.84967 1.85047 1.85309 1.85941 1.87369 Beta virt. eigenvalues -- 1.88319 1.88935 1.90826 1.91609 1.92170 Beta virt. eigenvalues -- 1.92484 1.93225 1.94208 1.94986 1.96224 Beta virt. eigenvalues -- 1.96778 1.97899 1.99225 2.00648 2.01333 Beta virt. eigenvalues -- 2.01846 2.02978 2.03610 2.04737 2.05166 Beta virt. eigenvalues -- 2.06259 2.06717 2.07962 2.08882 2.10223 Beta virt. eigenvalues -- 2.11973 2.12651 2.13344 2.13950 2.14262 Beta virt. eigenvalues -- 2.16424 2.16936 2.17898 2.18882 2.18958 Beta virt. eigenvalues -- 2.19698 2.21461 2.21774 2.22191 2.24392 Beta virt. eigenvalues -- 2.24591 2.25467 2.26134 2.27151 2.29066 Beta virt. eigenvalues -- 2.30075 2.30742 2.32275 2.33402 2.33683 Beta virt. eigenvalues -- 2.34524 2.35932 2.36556 2.37839 2.39447 Beta virt. eigenvalues -- 2.40106 2.41311 2.42912 2.43732 2.44367 Beta virt. eigenvalues -- 2.46773 2.47277 2.50311 2.51364 2.53928 Beta virt. eigenvalues -- 2.55717 2.57444 2.57620 2.59266 2.60298 Beta virt. eigenvalues -- 2.61744 2.64786 2.66350 2.66597 2.68155 Beta virt. eigenvalues -- 2.70090 2.71480 2.73574 2.78640 2.79587 Beta virt. eigenvalues -- 2.81537 2.82175 2.85323 2.85696 2.87271 Beta virt. eigenvalues -- 2.90295 2.92704 2.94919 2.95296 2.97796 Beta virt. eigenvalues -- 2.99667 2.99854 3.02642 3.04315 3.07110 Beta virt. eigenvalues -- 3.07720 3.09908 3.15733 3.17579 3.18666 Beta virt. eigenvalues -- 3.19876 3.24540 3.25540 3.27769 3.29153 Beta virt. eigenvalues -- 3.31014 3.32365 3.33140 3.33709 3.35642 Beta virt. eigenvalues -- 3.36951 3.37929 3.39181 3.41129 3.42558 Beta virt. eigenvalues -- 3.43545 3.44383 3.46312 3.47156 3.47481 Beta virt. eigenvalues -- 3.48066 3.48620 3.49984 3.51284 3.51884 Beta virt. eigenvalues -- 3.53047 3.54902 3.55429 3.57529 3.58777 Beta virt. eigenvalues -- 3.59000 3.60249 3.61518 3.62031 3.63123 Beta virt. eigenvalues -- 3.64782 3.65566 3.66186 3.67279 3.68108 Beta virt. eigenvalues -- 3.69433 3.70086 3.71486 3.72323 3.73419 Beta virt. eigenvalues -- 3.73678 3.75411 3.77136 3.78207 3.79086 Beta virt. eigenvalues -- 3.79887 3.80573 3.82413 3.82824 3.83731 Beta virt. eigenvalues -- 3.84978 3.85261 3.86331 3.87865 3.89291 Beta virt. eigenvalues -- 3.90611 3.92247 3.92688 3.94081 3.94215 Beta virt. eigenvalues -- 3.95097 3.96098 3.97397 3.98890 3.99595 Beta virt. eigenvalues -- 4.00959 4.03392 4.03966 4.05012 4.05451 Beta virt. eigenvalues -- 4.07309 4.07746 4.09705 4.10595 4.10670 Beta virt. eigenvalues -- 4.11724 4.13043 4.13769 4.14760 4.15656 Beta virt. eigenvalues -- 4.18580 4.19827 4.20434 4.22025 4.22942 Beta virt. eigenvalues -- 4.24382 4.27111 4.28457 4.30694 4.31656 Beta virt. eigenvalues -- 4.33514 4.35097 4.36454 4.37043 4.39721 Beta virt. eigenvalues -- 4.41047 4.42060 4.42892 4.44452 4.46938 Beta virt. eigenvalues -- 4.47209 4.49163 4.50589 4.51200 4.53575 Beta virt. eigenvalues -- 4.55050 4.55572 4.56461 4.56752 4.59508 Beta virt. eigenvalues -- 4.60812 4.61717 4.63699 4.64019 4.64845 Beta virt. eigenvalues -- 4.66616 4.67108 4.68617 4.69887 4.72415 Beta virt. eigenvalues -- 4.72802 4.73078 4.74256 4.75433 4.76471 Beta virt. eigenvalues -- 4.78224 4.78912 4.82217 4.83108 4.83920 Beta virt. eigenvalues -- 4.86197 4.88003 4.89286 4.90908 4.91475 Beta virt. eigenvalues -- 4.92329 4.92734 4.96315 4.97314 5.00931 Beta virt. eigenvalues -- 5.01507 5.03570 5.04642 5.06564 5.06604 Beta virt. eigenvalues -- 5.07870 5.08784 5.10403 5.11872 5.14389 Beta virt. eigenvalues -- 5.14874 5.15313 5.17077 5.19001 5.19869 Beta virt. eigenvalues -- 5.22135 5.23460 5.24213 5.25960 5.26836 Beta virt. eigenvalues -- 5.27891 5.29292 5.30554 5.32286 5.33911 Beta virt. eigenvalues -- 5.34931 5.35773 5.38071 5.40686 5.42420 Beta virt. eigenvalues -- 5.43350 5.45583 5.46439 5.48408 5.51404 Beta virt. eigenvalues -- 5.51481 5.55828 5.56587 5.57877 5.62041 Beta virt. eigenvalues -- 5.63012 5.65230 5.68370 5.69110 5.77620 Beta virt. eigenvalues -- 5.80904 5.82547 5.84051 5.84998 5.85805 Beta virt. eigenvalues -- 5.87673 5.90305 5.92138 5.94377 5.95861 Beta virt. eigenvalues -- 5.98790 5.99496 6.01908 6.03964 6.06087 Beta virt. eigenvalues -- 6.07772 6.11532 6.12920 6.27265 6.31857 Beta virt. eigenvalues -- 6.36125 6.38171 6.38921 6.40400 6.45501 Beta virt. eigenvalues -- 6.52784 6.56348 6.58779 6.59968 6.62312 Beta virt. eigenvalues -- 6.62805 6.64185 6.65388 6.66908 6.68839 Beta virt. eigenvalues -- 6.71825 6.73663 6.75362 6.78484 6.81171 Beta virt. eigenvalues -- 6.90581 6.91635 6.92717 6.98137 7.02899 Beta virt. eigenvalues -- 7.06487 7.09787 7.13042 7.15149 7.20539 Beta virt. eigenvalues -- 7.22041 7.24547 7.29939 7.36795 7.42054 Beta virt. eigenvalues -- 7.49796 7.50885 7.58087 7.81635 7.89021 Beta virt. eigenvalues -- 7.99441 8.23344 8.38409 13.59912 15.90121 Beta virt. eigenvalues -- 16.10544 17.24685 17.45125 17.60460 18.05261 Beta virt. eigenvalues -- 18.60400 19.59465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411688 0.466147 -0.011898 0.004554 -0.038325 -0.018000 2 C 0.466147 7.168138 0.477589 0.472234 -0.532961 0.000493 3 H -0.011898 0.477589 0.376191 0.012881 -0.098506 -0.012898 4 H 0.004554 0.472234 0.012881 0.376961 -0.036573 -0.022505 5 C -0.038325 -0.532961 -0.098506 -0.036573 6.547349 -0.489911 6 C -0.018000 0.000493 -0.012898 -0.022505 -0.489911 6.359794 7 H -0.009699 -0.145836 -0.026119 -0.006280 -0.086332 0.307564 8 H 0.000805 -0.047352 -0.003951 -0.018466 -0.132459 0.401099 9 C -0.003171 0.009360 0.002611 0.009371 0.194435 0.021803 10 H -0.000318 0.001016 -0.000269 0.000407 0.018032 -0.047943 11 C 0.001918 0.010107 0.000171 0.002841 -0.049048 0.036015 12 H 0.000826 -0.004111 -0.000740 0.000213 -0.008693 -0.029403 13 H 0.000125 0.002450 0.000189 0.000142 -0.020140 0.022826 14 H 0.000496 0.002400 -0.000106 0.000051 0.019500 0.004588 15 C -0.029975 -0.216394 0.001188 -0.028564 -0.785758 -0.040580 16 H -0.018239 -0.062270 0.000547 -0.006159 -0.189276 0.032409 17 H -0.000413 -0.044776 -0.004889 -0.008263 -0.038901 0.013416 18 H -0.002930 0.026017 0.002739 0.003047 -0.000656 -0.089632 19 O -0.030747 -0.018580 0.012174 -0.007946 -0.338375 0.133496 20 O 0.004726 0.000536 0.011581 -0.003295 -0.111651 0.002820 21 O -0.000587 -0.002954 0.000473 0.000124 -0.005983 0.065023 22 H 0.000368 0.001715 -0.000265 0.000209 -0.002251 0.001235 7 8 9 10 11 12 1 H -0.009699 0.000805 -0.003171 -0.000318 0.001918 0.000826 2 C -0.145836 -0.047352 0.009360 0.001016 0.010107 -0.004111 3 H -0.026119 -0.003951 0.002611 -0.000269 0.000171 -0.000740 4 H -0.006280 -0.018466 0.009371 0.000407 0.002841 0.000213 5 C -0.086332 -0.132459 0.194435 0.018032 -0.049048 -0.008693 6 C 0.307564 0.401099 0.021803 -0.047943 0.036015 -0.029403 7 H 0.768738 -0.064609 -0.122987 0.017111 -0.042663 0.011161 8 H -0.064609 0.677836 -0.155290 -0.027672 0.010309 0.002447 9 C -0.122987 -0.155290 5.893761 0.350227 -0.018701 0.021173 10 H 0.017111 -0.027672 0.350227 0.512048 -0.098507 0.008705 11 C -0.042663 0.010309 -0.018701 -0.098507 5.975134 0.346252 12 H 0.011161 0.002447 0.021173 0.008705 0.346252 0.363553 13 H -0.008339 0.000779 -0.077599 -0.034286 0.461162 -0.029219 14 H -0.019240 -0.001416 -0.045672 -0.005299 0.388761 -0.004089 15 C 0.045229 0.045759 -0.056295 0.010591 -0.012572 -0.003013 16 H 0.004334 0.005930 0.005999 0.003224 -0.003132 -0.002138 17 H 0.012606 0.005321 -0.011256 -0.005863 -0.000617 -0.000257 18 H -0.004665 -0.010890 -0.004955 -0.003080 0.005144 -0.002217 19 O -0.001021 0.007962 -0.002717 -0.003951 -0.005984 0.010323 20 O -0.029036 0.017876 -0.015091 -0.000643 0.013287 0.007584 21 O 0.048770 0.024281 -0.493067 0.019836 -0.005107 -0.005070 22 H -0.041533 0.019140 0.020354 -0.032638 0.045656 -0.000194 13 14 15 16 17 18 1 H 0.000125 0.000496 -0.029975 -0.018239 -0.000413 -0.002930 2 C 0.002450 0.002400 -0.216394 -0.062270 -0.044776 0.026017 3 H 0.000189 -0.000106 0.001188 0.000547 -0.004889 0.002739 4 H 0.000142 0.000051 -0.028564 -0.006159 -0.008263 0.003047 5 C -0.020140 0.019500 -0.785758 -0.189276 -0.038901 -0.000656 6 C 0.022826 0.004588 -0.040580 0.032409 0.013416 -0.089632 7 H -0.008339 -0.019240 0.045229 0.004334 0.012606 -0.004665 8 H 0.000779 -0.001416 0.045759 0.005930 0.005321 -0.010890 9 C -0.077599 -0.045672 -0.056295 0.005999 -0.011256 -0.004955 10 H -0.034286 -0.005299 0.010591 0.003224 -0.005863 -0.003080 11 C 0.461162 0.388761 -0.012572 -0.003132 -0.000617 0.005144 12 H -0.029219 -0.004089 -0.003013 -0.002138 -0.000257 -0.002217 13 H 0.468699 -0.003405 0.001424 -0.000278 -0.000065 0.001620 14 H -0.003405 0.377632 -0.001879 -0.000796 0.000337 0.001868 15 C 0.001424 -0.001879 6.991076 0.574722 0.399740 0.339156 16 H -0.000278 -0.000796 0.574722 0.482347 -0.000058 -0.032010 17 H -0.000065 0.000337 0.399740 -0.000058 0.382597 -0.027300 18 H 0.001620 0.001868 0.339156 -0.032010 -0.027300 0.464857 19 O 0.000279 0.000096 0.076298 0.033619 -0.003333 0.023724 20 O 0.004199 -0.000594 0.017907 -0.003052 0.000626 -0.005442 21 O 0.007488 0.013153 0.007240 0.000595 -0.000002 0.000062 22 H 0.017847 0.006717 -0.002032 -0.000371 -0.000374 0.000660 19 20 21 22 1 H -0.030747 0.004726 -0.000587 0.000368 2 C -0.018580 0.000536 -0.002954 0.001715 3 H 0.012174 0.011581 0.000473 -0.000265 4 H -0.007946 -0.003295 0.000124 0.000209 5 C -0.338375 -0.111651 -0.005983 -0.002251 6 C 0.133496 0.002820 0.065023 0.001235 7 H -0.001021 -0.029036 0.048770 -0.041533 8 H 0.007962 0.017876 0.024281 0.019140 9 C -0.002717 -0.015091 -0.493067 0.020354 10 H -0.003951 -0.000643 0.019836 -0.032638 11 C -0.005984 0.013287 -0.005107 0.045656 12 H 0.010323 0.007584 -0.005070 -0.000194 13 H 0.000279 0.004199 0.007488 0.017847 14 H 0.000096 -0.000594 0.013153 0.006717 15 C 0.076298 0.017907 0.007240 -0.002032 16 H 0.033619 -0.003052 0.000595 -0.000371 17 H -0.003333 0.000626 -0.000002 -0.000374 18 H 0.023724 -0.005442 0.000062 0.000660 19 O 8.724044 -0.272973 -0.004100 0.000141 20 O -0.272973 8.791911 -0.001097 0.001278 21 O -0.004100 -0.001097 8.944805 0.146947 22 H 0.000141 0.001278 0.146947 0.680716 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002221 0.001829 0.001763 -0.003174 -0.009422 0.000289 2 C 0.001829 0.006348 -0.000440 0.000068 -0.009843 0.006259 3 H 0.001763 -0.000440 0.003640 -0.002930 -0.008670 0.000834 4 H -0.003174 0.000068 -0.002930 0.003363 0.010318 0.001594 5 C -0.009422 -0.009843 -0.008670 0.010318 -0.024923 0.038904 6 C 0.000289 0.006259 0.000834 0.001594 0.038904 0.013974 7 H -0.000819 -0.004377 -0.004708 0.002621 0.023188 -0.015081 8 H 0.001733 0.014355 0.006927 -0.006740 -0.031895 -0.005543 9 C -0.000631 -0.004484 -0.001940 0.001288 0.005464 -0.007304 10 H -0.000016 -0.000144 -0.000138 0.000012 0.005356 -0.002198 11 C -0.000012 0.001655 0.000082 0.000001 -0.004768 0.004986 12 H 0.000028 0.000197 0.000069 -0.000113 0.006237 -0.004784 13 H 0.000033 0.000761 0.000061 0.000057 -0.004099 0.004297 14 H -0.000029 -0.000292 -0.000028 -0.000002 0.001998 -0.001843 15 C 0.003461 0.005924 0.004219 -0.005750 -0.025543 -0.004953 16 H 0.002085 0.004135 0.001142 -0.002086 -0.019589 -0.000091 17 H -0.000193 -0.001049 0.000058 0.000142 0.006361 -0.002196 18 H -0.000452 -0.001224 -0.000324 0.000637 0.007123 -0.000165 19 O 0.004030 -0.015089 0.002569 -0.001171 0.014213 -0.022873 20 O -0.002701 -0.005670 -0.006554 0.002122 0.024875 -0.002110 21 O -0.000010 -0.000286 -0.000033 0.000064 -0.003853 0.003359 22 H 0.000022 0.000236 0.000081 -0.000050 0.001655 -0.001234 7 8 9 10 11 12 1 H -0.000819 0.001733 -0.000631 -0.000016 -0.000012 0.000028 2 C -0.004377 0.014355 -0.004484 -0.000144 0.001655 0.000197 3 H -0.004708 0.006927 -0.001940 -0.000138 0.000082 0.000069 4 H 0.002621 -0.006740 0.001288 0.000012 0.000001 -0.000113 5 C 0.023188 -0.031895 0.005464 0.005356 -0.004768 0.006237 6 C -0.015081 -0.005543 -0.007304 -0.002198 0.004986 -0.004784 7 H 0.021823 -0.037255 0.019524 0.003000 -0.003883 0.000860 8 H -0.037255 0.082833 -0.033649 -0.005790 0.004367 -0.001158 9 C 0.019524 -0.033649 0.033428 0.008077 -0.010941 0.006106 10 H 0.003000 -0.005790 0.008077 -0.001898 -0.001488 0.000786 11 C -0.003883 0.004367 -0.010941 -0.001488 0.021893 -0.003274 12 H 0.000860 -0.001158 0.006106 0.000786 -0.003274 0.001252 13 H -0.002543 0.002413 -0.014818 -0.003103 0.002245 -0.007289 14 H 0.000654 -0.000734 0.005784 0.000369 -0.004760 0.001793 15 C -0.005653 0.009532 -0.006845 -0.001473 0.002389 -0.001108 16 H -0.001144 0.002932 -0.002543 -0.000491 0.000282 -0.000061 17 H -0.000167 -0.001092 0.001312 0.000558 -0.000008 -0.000016 18 H 0.000999 -0.003153 0.002867 0.000138 -0.000755 0.000265 19 O 0.008736 -0.008551 0.012058 0.000900 -0.007621 0.003170 20 O -0.008736 0.005494 -0.007016 -0.000995 0.004677 -0.004431 21 O -0.000901 0.002855 -0.004242 -0.000928 0.000746 -0.000028 22 H -0.000299 0.000232 0.000399 -0.000234 -0.000151 -0.000237 13 14 15 16 17 18 1 H 0.000033 -0.000029 0.003461 0.002085 -0.000193 -0.000452 2 C 0.000761 -0.000292 0.005924 0.004135 -0.001049 -0.001224 3 H 0.000061 -0.000028 0.004219 0.001142 0.000058 -0.000324 4 H 0.000057 -0.000002 -0.005750 -0.002086 0.000142 0.000637 5 C -0.004099 0.001998 -0.025543 -0.019589 0.006361 0.007123 6 C 0.004297 -0.001843 -0.004953 -0.000091 -0.002196 -0.000165 7 H -0.002543 0.000654 -0.005653 -0.001144 -0.000167 0.000999 8 H 0.002413 -0.000734 0.009532 0.002932 -0.001092 -0.003153 9 C -0.014818 0.005784 -0.006845 -0.002543 0.001312 0.002867 10 H -0.003103 0.000369 -0.001473 -0.000491 0.000558 0.000138 11 C 0.002245 -0.004760 0.002389 0.000282 -0.000008 -0.000755 12 H -0.007289 0.001793 -0.001108 -0.000061 -0.000016 0.000265 13 H 0.023503 -0.004750 0.001565 0.000078 0.000010 0.000067 14 H -0.004750 -0.003197 -0.000468 -0.000057 0.000010 -0.000026 15 C 0.001565 -0.000468 0.022529 0.009751 -0.005118 -0.005594 16 H 0.000078 -0.000057 0.009751 0.010086 -0.001145 -0.005704 17 H 0.000010 0.000010 -0.005118 -0.001145 -0.001889 0.003683 18 H 0.000067 -0.000026 -0.005594 -0.005704 0.003683 0.001979 19 O -0.004237 0.000418 0.007143 0.004322 0.000740 0.000319 20 O 0.003537 -0.000199 0.000058 -0.000381 -0.000071 -0.000320 21 O 0.001575 -0.000324 0.000770 0.000076 0.000039 -0.000124 22 H 0.000138 -0.000288 -0.000074 0.000026 -0.000015 -0.000029 19 20 21 22 1 H 0.004030 -0.002701 -0.000010 0.000022 2 C -0.015089 -0.005670 -0.000286 0.000236 3 H 0.002569 -0.006554 -0.000033 0.000081 4 H -0.001171 0.002122 0.000064 -0.000050 5 C 0.014213 0.024875 -0.003853 0.001655 6 C -0.022873 -0.002110 0.003359 -0.001234 7 H 0.008736 -0.008736 -0.000901 -0.000299 8 H -0.008551 0.005494 0.002855 0.000232 9 C 0.012058 -0.007016 -0.004242 0.000399 10 H 0.000900 -0.000995 -0.000928 -0.000234 11 C -0.007621 0.004677 0.000746 -0.000151 12 H 0.003170 -0.004431 -0.000028 -0.000237 13 H -0.004237 0.003537 0.001575 0.000138 14 H 0.000418 -0.000199 -0.000324 -0.000288 15 C 0.007143 0.000058 0.000770 -0.000074 16 H 0.004322 -0.000381 0.000076 0.000026 17 H 0.000740 -0.000071 0.000039 -0.000015 18 H 0.000319 -0.000320 -0.000124 -0.000029 19 O 0.458490 -0.169427 -0.000124 -0.000218 20 O -0.169427 0.877033 0.000588 -0.000060 21 O -0.000124 0.000588 0.000737 0.000658 22 H -0.000218 -0.000060 0.000658 -0.000893 Mulliken charges and spin densities: 1 2 1 H 0.272651 0.000036 2 C -1.562968 -0.001132 3 H 0.261309 -0.004322 4 H 0.255018 0.000272 5 C 2.186485 0.003088 6 C -0.651709 0.004121 7 H 0.392846 -0.004159 8 H 0.242562 -0.001885 9 C 0.477704 0.001893 10 H 0.319273 0.000299 11 C -1.060426 0.005662 12 H 0.316907 -0.001738 13 H 0.184102 -0.000497 14 H 0.266895 -0.005971 15 C -1.333268 0.004763 16 H 0.174055 0.001622 17 H 0.331725 -0.000048 18 H 0.314882 0.000208 19 O -0.332431 0.287796 20 O -0.431455 0.709713 21 O -0.760830 0.000615 22 H 0.136674 -0.000333 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.773991 -0.005147 5 C 2.186485 0.003088 6 C -0.016301 -0.001924 9 C 0.796977 0.002192 11 C -0.292523 -0.002544 15 C -0.512606 0.006544 19 O -0.332431 0.287796 20 O -0.431455 0.709713 21 O -0.624156 0.000282 Electronic spatial extent (au): = 1376.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6279 Y= -1.5562 Z= 0.0785 Tot= 1.6800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9041 YY= -60.3089 ZZ= -53.3795 XY= -8.6708 XZ= 1.0879 YZ= -1.2685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0400 YY= -2.4447 ZZ= 4.4846 XY= -8.6708 XZ= 1.0879 YZ= -1.2685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9308 YYY= -3.1201 ZZZ= -5.3476 XYY= -1.4061 XXY= 11.8876 XXZ= -3.8000 XZZ= -6.2882 YZZ= 2.5611 YYZ= 1.2204 XYZ= 4.3675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1060.4782 YYYY= -439.9108 ZZZZ= -296.7422 XXXY= -29.4568 XXXZ= 22.7742 YYYX= 1.8373 YYYZ= -0.3249 ZZZX= 16.7107 ZZZY= -3.9480 XXYY= -264.3231 XXZZ= -199.2708 YYZZ= -123.5359 XXYZ= -11.4789 YYXZ= -0.6238 ZZXY= 2.0417 N-N= 5.050934803391D+02 E-N=-2.090061026218D+03 KE= 4.590004474210D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.06790 -0.38105 -0.35621 2 C(13) 0.00246 2.76578 0.98690 0.92256 3 H(1) -0.00008 -0.34630 -0.12357 -0.11551 4 H(1) -0.00041 -1.82704 -0.65193 -0.60944 5 C(13) -0.00912 -10.24792 -3.65671 -3.41834 6 C(13) 0.00248 2.78245 0.99285 0.92813 7 H(1) -0.00020 -0.88328 -0.31518 -0.29463 8 H(1) -0.00038 -1.68872 -0.60258 -0.56330 9 C(13) -0.00035 -0.39284 -0.14017 -0.13104 10 H(1) 0.00017 0.75821 0.27055 0.25291 11 C(13) -0.00017 -0.19224 -0.06860 -0.06413 12 H(1) -0.00001 -0.06469 -0.02308 -0.02158 13 H(1) -0.00010 -0.44175 -0.15763 -0.14735 14 H(1) 0.00008 0.34764 0.12405 0.11596 15 C(13) -0.00106 -1.19304 -0.42570 -0.39795 16 H(1) -0.00006 -0.26970 -0.09623 -0.08996 17 H(1) -0.00047 -2.11234 -0.75374 -0.70460 18 H(1) -0.00011 -0.51011 -0.18202 -0.17015 19 O(17) 0.04015 -24.33748 -8.68422 -8.11811 20 O(17) 0.03899 -23.63402 -8.43321 -7.88346 21 O(17) 0.00062 -0.37874 -0.13514 -0.12633 22 H(1) -0.00001 -0.04821 -0.01720 -0.01608 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001632 0.003546 -0.005178 2 Atom -0.005870 0.002389 0.003480 3 Atom -0.006383 0.005833 0.000550 4 Atom -0.003053 0.005354 -0.002302 5 Atom -0.006091 0.012504 -0.006413 6 Atom 0.004004 -0.003445 -0.000559 7 Atom 0.000331 0.001724 -0.002056 8 Atom -0.001575 0.003966 -0.002391 9 Atom 0.003459 -0.000182 -0.003277 10 Atom 0.001348 0.000252 -0.001600 11 Atom 0.006498 -0.004581 -0.001918 12 Atom 0.007406 -0.006197 -0.001209 13 Atom 0.003025 -0.001842 -0.001183 14 Atom 0.008920 -0.004409 -0.004510 15 Atom -0.003680 0.006365 -0.002685 16 Atom -0.003488 0.003647 -0.000158 17 Atom -0.002084 0.003757 -0.001673 18 Atom -0.003285 0.001839 0.001445 19 Atom 1.547133 -0.716155 -0.830978 20 Atom 2.869098 -1.397309 -1.471789 21 Atom 0.004482 -0.001857 -0.002624 22 Atom 0.002045 -0.000867 -0.001178 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007827 -0.001336 0.001519 2 Atom -0.007329 -0.012140 0.008474 3 Atom -0.004910 -0.003404 0.008448 4 Atom -0.001284 -0.000773 0.002236 5 Atom 0.003388 0.000186 0.000669 6 Atom 0.006970 0.015073 0.002285 7 Atom 0.009544 0.006898 0.005817 8 Atom 0.003081 0.001385 0.002254 9 Atom 0.004297 -0.000431 -0.000419 10 Atom 0.003027 -0.001308 -0.001135 11 Atom 0.000261 -0.001352 -0.001589 12 Atom -0.000439 -0.008000 -0.000235 13 Atom 0.000332 -0.001599 -0.000231 14 Atom -0.000713 -0.000830 -0.000461 15 Atom 0.000983 -0.000933 -0.005456 16 Atom -0.002408 0.001658 -0.005717 17 Atom 0.000700 -0.000318 -0.002198 18 Atom 0.002493 -0.002445 -0.006260 19 Atom -0.366103 -0.218804 0.070152 20 Atom -0.684201 -0.403253 0.083608 21 Atom 0.002373 -0.000098 0.000085 22 Atom 0.001359 0.001029 0.000256 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.900 -1.035 -0.967 0.0461 -0.1274 0.9908 1 H(1) Bbb -0.0053 -2.826 -1.008 -0.943 0.7521 0.6572 0.0495 Bcc 0.0107 5.726 2.043 1.910 -0.6575 0.7428 0.1261 Baa -0.0143 -1.923 -0.686 -0.642 0.8441 0.1034 0.5261 2 C(13) Bbb -0.0049 -0.654 -0.233 -0.218 0.2212 0.8267 -0.5173 Bcc 0.0192 2.577 0.920 0.860 -0.4884 0.5530 0.6750 Baa -0.0082 -4.354 -1.553 -1.452 0.9571 0.2653 0.1167 3 H(1) Bbb -0.0056 -3.015 -1.076 -1.006 0.0598 -0.5748 0.8161 Bcc 0.0138 7.368 2.629 2.458 -0.2836 0.7741 0.5660 Baa -0.0035 -1.888 -0.674 -0.630 0.8317 -0.0194 0.5548 4 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 -0.5333 -0.3059 0.7887 Bcc 0.0062 3.300 1.177 1.101 -0.1544 0.9518 0.2648 Baa -0.0067 -0.900 -0.321 -0.300 0.9573 -0.1605 -0.2405 5 C(13) Bbb -0.0064 -0.862 -0.307 -0.287 0.2310 -0.0756 0.9700 Bcc 0.0131 1.761 0.629 0.588 0.1738 0.9841 0.0353 Baa -0.0144 -1.927 -0.688 -0.643 -0.6705 0.2847 0.6851 6 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.0276 0.9133 -0.4065 Bcc 0.0190 2.554 0.911 0.852 0.7414 0.2914 0.6045 Baa -0.0090 -4.783 -1.707 -1.596 0.7849 -0.5062 -0.3574 7 H(1) Bbb -0.0063 -3.352 -1.196 -1.118 -0.0061 -0.5830 0.8124 Bcc 0.0152 8.135 2.903 2.714 0.6196 0.6355 0.4607 Baa -0.0034 -1.829 -0.653 -0.610 -0.6173 0.0175 0.7866 8 H(1) Bbb -0.0027 -1.450 -0.518 -0.484 0.6779 -0.4956 0.5430 Bcc 0.0061 3.279 1.170 1.094 0.3993 0.8684 0.2941 Baa -0.0034 -0.450 -0.160 -0.150 -0.1310 0.3024 0.9441 9 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 -0.5395 0.7772 -0.3238 Bcc 0.0063 0.851 0.304 0.284 0.8317 0.5518 -0.0613 Baa -0.0023 -1.217 -0.434 -0.406 -0.5959 0.7859 0.1653 10 H(1) Bbb -0.0021 -1.118 -0.399 -0.373 0.3206 0.0440 0.9462 Bcc 0.0044 2.336 0.833 0.779 0.7363 0.6168 -0.2782 Baa -0.0053 -0.715 -0.255 -0.239 0.0294 0.9018 0.4312 11 C(13) Bbb -0.0014 -0.188 -0.067 -0.063 0.1661 -0.4298 0.8875 Bcc 0.0067 0.904 0.322 0.301 0.9857 0.0455 -0.1624 Baa -0.0065 -3.486 -1.244 -1.163 0.3247 0.7884 0.5225 12 H(1) Bbb -0.0057 -3.017 -1.076 -1.006 0.3967 -0.6150 0.6814 Bcc 0.0122 6.503 2.320 2.169 0.8586 -0.0140 -0.5124 Baa -0.0019 -1.030 -0.367 -0.344 0.0927 0.8778 0.4699 13 H(1) Bbb -0.0017 -0.886 -0.316 -0.296 0.3143 -0.4736 0.8227 Bcc 0.0036 1.916 0.684 0.639 0.9448 0.0714 -0.3199 Baa -0.0050 -2.673 -0.954 -0.892 0.0783 0.6640 0.7437 14 H(1) Bbb -0.0040 -2.132 -0.761 -0.711 -0.0016 0.7460 -0.6659 Bcc 0.0090 4.805 1.715 1.603 0.9969 -0.0509 -0.0595 Baa -0.0054 -0.720 -0.257 -0.240 0.2623 0.3888 0.8832 15 C(13) Bbb -0.0037 -0.496 -0.177 -0.165 0.9597 -0.2005 -0.1967 Bcc 0.0091 1.216 0.434 0.405 0.1005 0.8992 -0.4258 Baa -0.0043 -2.302 -0.822 -0.768 0.4659 0.6048 0.6459 16 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.8524 -0.1111 -0.5109 Bcc 0.0085 4.526 1.615 1.510 -0.2372 0.7886 -0.5673 Baa -0.0025 -1.316 -0.469 -0.439 0.2176 0.3032 0.9278 17 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.9694 -0.1776 -0.1694 Bcc 0.0046 2.466 0.880 0.823 0.1134 0.9362 -0.3326 Baa -0.0046 -2.466 -0.880 -0.823 0.0566 0.6834 0.7279 18 H(1) Bbb -0.0043 -2.286 -0.816 -0.762 0.9597 -0.2383 0.1491 Bcc 0.0089 4.752 1.696 1.585 0.2753 0.6901 -0.6693 Baa -0.8654 62.619 22.344 20.888 0.0287 -0.3667 0.9299 19 O(17) Bbb -0.7605 55.027 19.635 18.355 0.1793 0.9171 0.3562 Bcc 1.6259 -117.647 -41.979 -39.243 0.9834 -0.1565 -0.0920 Baa -1.5273 110.513 39.434 36.863 -0.0347 -0.6634 0.7475 20 O(17) Bbb -1.4866 107.567 38.383 35.881 0.1759 0.7322 0.6580 Bcc 3.0139 -218.081 -77.817 -72.744 0.9838 -0.1543 -0.0913 Baa -0.0027 0.199 0.071 0.066 -0.2392 0.7011 -0.6717 21 O(17) Bbb -0.0025 0.183 0.065 0.061 -0.2062 0.6393 0.7408 Bcc 0.0053 -0.381 -0.136 -0.127 0.9488 0.3157 -0.0084 Baa -0.0016 -0.834 -0.298 -0.278 -0.4106 0.5269 0.7441 22 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.1252 0.7758 -0.6184 Bcc 0.0029 1.523 0.543 0.508 0.9032 0.3471 0.2525 --------------------------------------------------------------------------------- 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 -0.003673667 -0.000419033 -0.001163865 2 6 -0.000977162 -0.000068512 0.000803130 3 1 -0.000518983 -0.001581668 0.003291017 4 1 -0.000271519 0.003671767 0.001102576 5 6 0.000520109 0.005392505 0.000916690 6 6 0.000542568 -0.000005324 0.000812920 7 1 -0.000102323 -0.001762085 0.002896756 8 1 0.000468741 0.003214362 0.001681452 9 6 -0.003437974 -0.000976853 -0.003362694 10 1 0.000915791 0.002231753 -0.001995054 11 6 0.000334365 -0.000746945 -0.000399561 12 1 -0.002099523 -0.001725525 -0.002353067 13 1 0.003565169 -0.000643441 -0.001909497 14 1 0.000302311 -0.003111977 0.002265075 15 6 -0.000245954 0.000130604 -0.001045106 16 1 -0.003349193 0.000076301 -0.001971854 17 1 0.000649932 0.003839739 -0.000159206 18 1 0.001761378 -0.000784777 -0.003025161 19 8 -0.000847848 0.004801668 -0.017119623 20 8 -0.001169849 -0.014583217 0.015667679 21 8 0.005300593 0.010665329 -0.004470771 22 1 0.002333036 -0.007614671 0.009538165 ------------------------------------------------------------------- Cartesian Forces: Max 0.017119623 RMS 0.004467550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021376371 RMS 0.003442017 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00256 0.00321 0.00373 0.00386 Eigenvalues --- 0.00397 0.01194 0.02881 0.03740 0.03821 Eigenvalues --- 0.04595 0.04642 0.05491 0.05499 0.05579 Eigenvalues --- 0.05657 0.05697 0.05701 0.06007 0.06915 Eigenvalues --- 0.07911 0.09330 0.12910 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16951 Eigenvalues --- 0.17487 0.19977 0.22055 0.25000 0.28414 Eigenvalues --- 0.28650 0.29453 0.29543 0.29620 0.32000 Eigenvalues --- 0.33842 0.33845 0.34017 0.34182 0.34190 Eigenvalues --- 0.34204 0.34210 0.34213 0.34246 0.34310 Eigenvalues --- 0.34336 0.34398 0.39908 0.53057 0.62084 RFO step: Lambda=-3.48644838D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05310138 RMS(Int)= 0.00054797 Iteration 2 RMS(Cart)= 0.00086460 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06988 -0.00383 0.00000 -0.01108 -0.01108 2.05879 R2 2.06664 -0.00362 0.00000 -0.01041 -0.01041 2.05623 R3 2.07011 -0.00379 0.00000 -0.01097 -0.01097 2.05914 R4 2.89069 -0.00694 0.00000 -0.02330 -0.02330 2.86739 R5 2.90739 -0.00840 0.00000 -0.02896 -0.02896 2.87842 R6 2.88729 -0.00705 0.00000 -0.02353 -0.02353 2.86375 R7 2.84145 -0.01002 0.00000 -0.03096 -0.03096 2.81048 R8 2.07598 -0.00336 0.00000 -0.00982 -0.00982 2.06616 R9 2.07301 -0.00364 0.00000 -0.01058 -0.01058 2.06243 R10 2.91243 -0.00773 0.00000 -0.02686 -0.02686 2.88557 R11 2.06977 -0.00297 0.00000 -0.00859 -0.00859 2.06118 R12 2.88884 -0.00690 0.00000 -0.02308 -0.02308 2.86575 R13 2.71679 -0.00965 0.00000 -0.02398 -0.02398 2.69281 R14 2.06810 -0.00349 0.00000 -0.01007 -0.01007 2.05803 R15 2.06972 -0.00408 0.00000 -0.01179 -0.01179 2.05793 R16 2.07593 -0.00375 0.00000 -0.01096 -0.01096 2.06497 R17 2.06916 -0.00384 0.00000 -0.01110 -0.01110 2.05807 R18 2.07024 -0.00383 0.00000 -0.01110 -0.01110 2.05914 R19 2.06767 -0.00344 0.00000 -0.00992 -0.00992 2.05775 R20 2.49328 -0.02138 0.00000 -0.03424 -0.03424 2.45905 R21 1.83601 -0.01239 0.00000 -0.02320 -0.02320 1.81281 A1 1.89594 0.00072 0.00000 0.00477 0.00476 1.90070 A2 1.89139 0.00065 0.00000 0.00427 0.00427 1.89566 A3 1.92889 -0.00053 0.00000 -0.00292 -0.00292 1.92597 A4 1.89585 0.00065 0.00000 0.00334 0.00332 1.89917 A5 1.93519 -0.00076 0.00000 -0.00477 -0.00478 1.93041 A6 1.91567 -0.00067 0.00000 -0.00429 -0.00430 1.91137 A7 1.93457 0.00000 0.00000 -0.00073 -0.00072 1.93385 A8 1.95032 0.00059 0.00000 0.00469 0.00467 1.95499 A9 1.87344 0.00012 0.00000 0.00450 0.00449 1.87793 A10 1.99569 -0.00074 0.00000 -0.00711 -0.00711 1.98858 A11 1.91272 -0.00007 0.00000 -0.00242 -0.00242 1.91031 A12 1.78758 0.00015 0.00000 0.00184 0.00181 1.78938 A13 1.87692 0.00102 0.00000 0.00044 0.00037 1.87729 A14 1.86595 0.00116 0.00000 0.00611 0.00614 1.87208 A15 2.07876 -0.00394 0.00000 -0.01988 -0.01991 2.05884 A16 1.86121 -0.00033 0.00000 0.00712 0.00709 1.86829 A17 1.90801 0.00119 0.00000 0.00240 0.00230 1.91031 A18 1.86185 0.00117 0.00000 0.00668 0.00670 1.86855 A19 1.90985 0.00047 0.00000 0.00008 0.00003 1.90988 A20 2.00774 -0.00207 0.00000 -0.01440 -0.01442 1.99332 A21 1.89594 0.00052 0.00000 0.00138 0.00137 1.89730 A22 1.90724 0.00036 0.00000 -0.00035 -0.00042 1.90682 A23 1.80047 0.00021 0.00000 0.01340 0.01339 1.81386 A24 1.93113 0.00076 0.00000 0.00292 0.00289 1.93402 A25 1.95252 -0.00099 0.00000 -0.00669 -0.00671 1.94581 A26 1.91273 -0.00010 0.00000 0.00029 0.00029 1.91302 A27 1.93567 -0.00104 0.00000 -0.00670 -0.00671 1.92895 A28 1.89721 0.00063 0.00000 0.00443 0.00443 1.90164 A29 1.87021 0.00088 0.00000 0.00367 0.00363 1.87384 A30 1.89395 0.00072 0.00000 0.00561 0.00562 1.89957 A31 1.92943 -0.00043 0.00000 -0.00189 -0.00190 1.92753 A32 1.91506 -0.00065 0.00000 -0.00421 -0.00423 1.91083 A33 1.95150 -0.00118 0.00000 -0.00775 -0.00777 1.94374 A34 1.89015 0.00067 0.00000 0.00515 0.00515 1.89530 A35 1.88670 0.00090 0.00000 0.00591 0.00591 1.89261 A36 1.88944 0.00079 0.00000 0.00342 0.00339 1.89284 A37 1.98054 -0.00392 0.00000 -0.01546 -0.01546 1.96508 A38 1.89356 -0.00172 0.00000 -0.01053 -0.01053 1.88303 D1 3.03896 0.00017 0.00000 0.00107 0.00107 3.04002 D2 -0.99608 -0.00036 0.00000 -0.00532 -0.00532 -1.00141 D3 0.95063 0.00018 0.00000 0.00165 0.00166 0.95229 D4 0.93554 0.00011 0.00000 0.00016 0.00016 0.93570 D5 -3.09950 -0.00041 0.00000 -0.00623 -0.00623 -3.10573 D6 -1.15278 0.00012 0.00000 0.00074 0.00075 -1.15203 D7 -1.15909 0.00021 0.00000 0.00182 0.00181 -1.15728 D8 1.08906 -0.00031 0.00000 -0.00457 -0.00458 1.08448 D9 3.03577 0.00022 0.00000 0.00240 0.00240 3.03817 D10 -1.09202 -0.00049 0.00000 -0.03117 -0.03115 -1.12317 D11 0.90120 0.00018 0.00000 -0.01981 -0.01980 0.88140 D12 3.01012 0.00000 0.00000 -0.01947 -0.01948 2.99063 D13 2.96763 -0.00069 0.00000 -0.03111 -0.03109 2.93654 D14 -1.32233 -0.00002 0.00000 -0.01975 -0.01974 -1.34208 D15 0.78658 -0.00020 0.00000 -0.01941 -0.01943 0.76715 D16 0.97261 -0.00039 0.00000 -0.02758 -0.02757 0.94504 D17 2.96583 0.00028 0.00000 -0.01622 -0.01622 2.94961 D18 -1.20844 0.00010 0.00000 -0.01588 -0.01591 -1.22434 D19 0.86526 0.00023 0.00000 0.00489 0.00489 0.87015 D20 -1.21829 0.00008 0.00000 0.00236 0.00237 -1.21592 D21 2.96822 0.00029 0.00000 0.00590 0.00590 2.97411 D22 3.08070 0.00012 0.00000 0.00197 0.00196 3.08266 D23 0.99714 -0.00004 0.00000 -0.00056 -0.00056 0.99659 D24 -1.09953 0.00017 0.00000 0.00298 0.00297 -1.09656 D25 -1.13503 -0.00024 0.00000 -0.00330 -0.00331 -1.13834 D26 3.06460 -0.00039 0.00000 -0.00583 -0.00583 3.05877 D27 0.96792 -0.00018 0.00000 -0.00229 -0.00230 0.96562 D28 1.04663 0.00000 0.00000 0.03487 0.03486 1.08149 D29 -1.05560 -0.00003 0.00000 0.03444 0.03444 -1.02116 D30 3.10240 0.00078 0.00000 0.04287 0.04287 -3.13791 D31 -0.97362 0.00009 0.00000 -0.03348 -0.03347 -1.00710 D32 1.18083 -0.00057 0.00000 -0.04440 -0.04439 1.13644 D33 -2.92735 -0.00066 0.00000 -0.04997 -0.04995 -2.97731 D34 -3.13962 0.00074 0.00000 -0.02037 -0.02037 3.12320 D35 -0.98517 0.00008 0.00000 -0.03129 -0.03129 -1.01646 D36 1.18984 -0.00002 0.00000 -0.03686 -0.03685 1.15299 D37 1.13736 -0.00008 0.00000 -0.03339 -0.03341 1.10395 D38 -2.99138 -0.00074 0.00000 -0.04431 -0.04432 -3.03570 D39 -0.81637 -0.00083 0.00000 -0.04988 -0.04989 -0.86626 D40 -1.10749 0.00019 0.00000 -0.00166 -0.00168 -1.10917 D41 3.07017 0.00011 0.00000 -0.00307 -0.00308 3.06709 D42 0.97949 -0.00007 0.00000 -0.00601 -0.00601 0.97348 D43 1.04835 -0.00041 0.00000 -0.01232 -0.01232 1.03603 D44 -1.05718 -0.00049 0.00000 -0.01373 -0.01372 -1.07090 D45 3.13532 -0.00067 0.00000 -0.01667 -0.01666 3.11867 D46 3.01925 0.00045 0.00000 0.00509 0.00508 3.02433 D47 0.91372 0.00037 0.00000 0.00368 0.00368 0.91740 D48 -1.17696 0.00020 0.00000 0.00074 0.00075 -1.17621 D49 -1.23680 0.00086 0.00000 0.00676 0.00678 -1.23002 D50 3.02081 -0.00001 0.00000 -0.00048 -0.00048 3.02033 D51 0.98281 -0.00088 0.00000 -0.00863 -0.00866 0.97414 Item Value Threshold Converged? Maximum Force 0.021376 0.000450 NO RMS Force 0.003442 0.000300 NO Maximum Displacement 0.172586 0.001800 NO RMS Displacement 0.053039 0.001200 NO Predicted change in Energy=-1.801482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.084715 -0.637209 -0.374378 2 6 0 2.126002 -0.827269 -0.855711 3 1 0 2.092140 -0.286824 -1.799509 4 1 0 2.044388 -1.894696 -1.058875 5 6 0 0.986726 -0.394853 0.048410 6 6 0 -0.351092 -0.522182 -0.668636 7 1 0 -0.344199 0.179747 -1.506906 8 1 0 -0.396844 -1.526703 -1.092880 9 6 0 -1.624301 -0.323454 0.150570 10 1 0 -1.639727 -1.036496 0.975810 11 6 0 -1.798340 1.079720 0.698802 12 1 0 -1.007757 1.333567 1.403499 13 1 0 -2.760363 1.158346 1.203054 14 1 0 -1.762695 1.814007 -0.109667 15 6 0 1.032508 -1.092394 1.392983 16 1 0 2.028420 -1.016433 1.827136 17 1 0 0.789255 -2.146673 1.263922 18 1 0 0.318625 -0.656849 2.090410 19 8 0 1.218755 1.027700 0.415017 20 8 0 1.213572 1.817647 -0.619035 21 8 0 -2.744138 -0.697845 -0.647146 22 1 0 -2.850172 -0.037321 -1.334689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089465 0.000000 3 H 1.771714 1.088110 0.000000 4 H 1.769771 1.089650 1.770896 0.000000 5 C 2.153845 1.517356 2.156018 2.143423 0.000000 6 C 3.450302 2.502812 2.702526 2.788262 1.523195 7 H 3.702362 2.745911 2.497809 3.195214 2.126154 8 H 3.664519 2.628727 2.869088 2.469046 2.120824 9 C 4.748562 3.915508 4.197152 4.170233 2.614000 10 H 4.929787 4.192727 4.710757 4.295248 2.858327 11 C 5.286189 4.631801 4.821290 5.167509 3.217758 12 H 4.877821 4.426476 4.742814 5.079425 2.966759 13 H 6.314844 5.661956 5.886483 6.125604 4.217381 14 H 5.438375 4.759715 4.704127 5.399015 3.530349 15 C 2.746328 2.514487 3.458868 2.771137 1.515433 16 H 2.471080 2.691277 3.699857 3.016730 2.152987 17 H 3.198694 2.832059 3.813286 2.652213 2.141340 18 H 3.704973 3.460532 4.291124 3.798489 2.164432 19 O 2.622380 2.424615 2.719357 3.375564 1.487244 20 O 3.096345 2.807869 2.567917 3.829518 2.322089 21 O 5.835547 4.876322 4.988633 4.952975 3.807223 22 H 6.041932 5.061200 4.970388 5.242388 4.094212 6 7 8 9 10 6 C 0.000000 7 H 1.093365 0.000000 8 H 1.091393 1.756747 0.000000 9 C 1.526975 2.153857 2.121468 0.000000 10 H 2.151582 3.053116 2.462629 1.090728 0.000000 11 C 2.555486 2.790990 3.459445 1.516491 2.140155 12 H 2.858104 3.200322 3.845291 2.166950 2.489880 13 H 3.483100 3.760238 4.250532 2.143383 2.474832 14 H 2.786189 2.575891 3.740668 2.157688 3.052663 15 C 2.547502 3.452973 2.900205 3.032077 2.705180 16 H 3.483566 4.263331 3.829983 4.078414 3.765695 17 H 2.770224 3.791362 2.710297 3.223186 2.686160 18 H 2.842357 3.752321 3.376667 2.765699 2.285084 19 O 2.457816 2.618327 3.377705 3.158879 3.570198 20 O 2.815214 2.428514 3.742010 3.637324 4.339467 21 O 2.399582 2.696120 2.528927 1.424976 1.992084 22 H 2.631372 2.521245 2.880199 1.946953 2.793194 11 12 13 14 15 11 C 0.000000 12 H 1.089062 0.000000 13 H 1.089009 1.772712 0.000000 14 H 1.092735 1.757960 1.774393 0.000000 15 C 3.635061 3.169871 4.414496 4.303288 0.000000 16 H 4.506783 3.862686 5.296375 5.112255 1.089082 17 H 4.174281 3.919286 4.850427 4.907768 1.089647 18 H 3.071448 2.488553 3.682730 3.908627 1.088913 19 O 3.030858 2.455200 4.058504 3.127718 2.342201 20 O 3.369398 3.042906 4.421181 3.019542 3.542505 21 O 2.421952 3.368501 2.620868 2.749821 4.310552 22 H 2.547394 3.573723 2.806746 2.471982 4.860923 16 17 18 19 20 16 H 0.000000 17 H 1.769231 0.000000 18 H 1.766922 1.767526 0.000000 19 O 2.613067 3.313873 2.540646 0.000000 20 O 3.831414 4.409240 3.776924 1.301271 0.000000 21 O 5.385247 4.270381 4.108092 4.450867 4.689558 22 H 5.895460 4.944448 4.707058 4.555426 4.524055 21 22 21 O 0.000000 22 H 0.959296 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.094277 -0.635588 -0.362655 2 6 0 2.136821 -0.818803 -0.849119 3 1 0 2.106428 -0.267111 -1.786506 4 1 0 2.054644 -1.883639 -1.065238 5 6 0 0.995281 -0.395889 0.056639 6 6 0 -0.340490 -0.513136 -0.665921 7 1 0 -0.330271 0.198724 -1.495739 8 1 0 -0.386064 -1.512476 -1.102245 9 6 0 -1.615964 -0.322728 0.151739 10 1 0 -1.634689 -1.045536 0.968370 11 6 0 -1.790116 1.074011 0.716128 12 1 0 -1.001399 1.318539 1.426190 13 1 0 -2.753580 1.147722 1.218366 14 1 0 -1.751200 1.817839 -0.083420 15 6 0 1.036202 -1.109456 1.392935 16 1 0 2.030873 -1.039812 1.830974 17 1 0 0.792176 -2.161843 1.250580 18 1 0 0.320685 -0.681437 2.093339 19 8 0 1.227769 1.021928 0.440878 20 8 0 1.226604 1.824146 -0.583696 21 8 0 -2.733784 -0.686307 -0.653771 22 1 0 -2.836995 -0.017515 -1.333709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2761369 1.1271709 1.0007577 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 511.6421653140 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 = 511.6263481556 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003187 0.000436 -0.000946 Ang= -0.38 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) = -462.049737284 A.U. after 17 cycles NFock= 17 Conv=0.35D-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 0.000248512 -0.000118319 -0.000212624 2 6 0.000746436 -0.000326287 0.000128575 3 1 0.000031697 -0.000079445 -0.000107848 4 1 0.000137529 0.000132257 -0.000049365 5 6 0.000319630 0.002581459 0.002092797 6 6 -0.000336338 -0.001188355 -0.000207486 7 1 -0.000440548 -0.000453946 -0.000020929 8 1 0.000223170 0.000209413 -0.000237466 9 6 -0.002425963 -0.001165331 -0.002068279 10 1 -0.000013853 -0.000205092 -0.000031368 11 6 -0.000538357 0.000689731 0.001140219 12 1 -0.000746465 0.000399349 -0.000022473 13 1 0.000023578 0.000220088 0.000030374 14 1 0.000152365 0.000125733 0.000149913 15 6 0.000175394 -0.001324987 0.000562390 16 1 -0.000057966 -0.000132271 0.000185609 17 1 0.000094365 -0.000028574 0.000356639 18 1 0.000363010 -0.000249344 0.000105080 19 8 0.000735099 0.000911428 -0.006816381 20 8 0.000772738 -0.000581303 0.004311733 21 8 0.001083609 0.001182468 0.000733852 22 1 -0.000547642 -0.000598672 -0.000022961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816381 RMS 0.001244456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005545568 RMS 0.001011006 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-03 DEPred=-1.80D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4928D-01 Trust test= 8.69D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00254 0.00329 0.00373 0.00386 Eigenvalues --- 0.00397 0.01194 0.03003 0.03823 0.03853 Eigenvalues --- 0.04643 0.04759 0.05557 0.05560 0.05621 Eigenvalues --- 0.05685 0.05737 0.05743 0.06052 0.06948 Eigenvalues --- 0.07767 0.09127 0.12773 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16203 0.16935 Eigenvalues --- 0.17315 0.20087 0.22427 0.24667 0.28497 Eigenvalues --- 0.28899 0.29471 0.29587 0.30868 0.33133 Eigenvalues --- 0.33835 0.33906 0.34044 0.34184 0.34186 Eigenvalues --- 0.34207 0.34210 0.34237 0.34262 0.34328 Eigenvalues --- 0.34379 0.37061 0.39278 0.51894 0.58029 RFO step: Lambda=-5.38659089D-04 EMin= 2.34860807D-03 Quartic linear search produced a step of -0.10611. Iteration 1 RMS(Cart)= 0.05536616 RMS(Int)= 0.00087764 Iteration 2 RMS(Cart)= 0.00127140 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05879 0.00010 0.00118 -0.00251 -0.00133 2.05746 R2 2.05623 0.00005 0.00110 -0.00247 -0.00137 2.05486 R3 2.05914 -0.00013 0.00116 -0.00309 -0.00193 2.05721 R4 2.86739 0.00113 0.00247 -0.00244 0.00003 2.86742 R5 2.87842 0.00346 0.00307 0.00346 0.00654 2.88496 R6 2.86375 0.00189 0.00250 -0.00024 0.00226 2.86601 R7 2.81048 -0.00007 0.00329 -0.00796 -0.00467 2.80581 R8 2.06616 -0.00028 0.00104 -0.00319 -0.00215 2.06401 R9 2.06243 -0.00011 0.00112 -0.00294 -0.00182 2.06061 R10 2.88557 0.00255 0.00285 0.00123 0.00408 2.88965 R11 2.06118 0.00011 0.00091 -0.00187 -0.00096 2.06022 R12 2.86575 0.00192 0.00245 0.00000 0.00245 2.86820 R13 2.69281 -0.00097 0.00254 -0.00818 -0.00563 2.68718 R14 2.05803 -0.00046 0.00107 -0.00373 -0.00266 2.05537 R15 2.05793 0.00001 0.00125 -0.00293 -0.00168 2.05625 R16 2.06497 -0.00002 0.00116 -0.00281 -0.00165 2.06332 R17 2.05807 0.00001 0.00118 -0.00276 -0.00158 2.05649 R18 2.05914 -0.00003 0.00118 -0.00287 -0.00170 2.05744 R19 2.05775 -0.00027 0.00105 -0.00319 -0.00214 2.05561 R20 2.45905 -0.00378 0.00363 -0.01398 -0.01035 2.44870 R21 1.81281 -0.00033 0.00246 -0.00636 -0.00390 1.80891 A1 1.90070 -0.00020 -0.00051 0.00049 -0.00002 1.90068 A2 1.89566 -0.00025 -0.00045 -0.00014 -0.00059 1.89507 A3 1.92597 0.00045 0.00031 0.00206 0.00237 1.92834 A4 1.89917 -0.00014 -0.00035 -0.00053 -0.00088 1.89829 A5 1.93041 0.00003 0.00051 -0.00117 -0.00066 1.92975 A6 1.91137 0.00010 0.00046 -0.00073 -0.00027 1.91110 A7 1.93385 -0.00006 0.00008 -0.00407 -0.00401 1.92984 A8 1.95499 -0.00034 -0.00050 -0.00652 -0.00703 1.94797 A9 1.87793 -0.00077 -0.00048 -0.00556 -0.00600 1.87193 A10 1.98858 -0.00008 0.00075 -0.00138 -0.00070 1.98787 A11 1.91031 0.00092 0.00026 0.01213 0.01237 1.92267 A12 1.78938 0.00035 -0.00019 0.00663 0.00640 1.79578 A13 1.87729 -0.00078 -0.00004 0.00207 0.00198 1.87927 A14 1.87208 -0.00131 -0.00065 -0.00590 -0.00653 1.86556 A15 2.05884 0.00380 0.00211 0.01238 0.01448 2.07332 A16 1.86829 0.00035 -0.00075 -0.00434 -0.00511 1.86319 A17 1.91031 -0.00126 -0.00024 -0.00149 -0.00180 1.90851 A18 1.86855 -0.00103 -0.00071 -0.00434 -0.00503 1.86352 A19 1.90988 -0.00062 0.00000 -0.00306 -0.00305 1.90683 A20 1.99332 0.00180 0.00153 0.00658 0.00812 2.00143 A21 1.89730 -0.00026 -0.00014 0.00101 0.00086 1.89816 A22 1.90682 -0.00038 0.00004 -0.00218 -0.00213 1.90470 A23 1.81386 0.00017 -0.00142 -0.00120 -0.00263 1.81123 A24 1.93402 -0.00087 -0.00031 -0.00193 -0.00226 1.93177 A25 1.94581 0.00088 0.00071 0.00339 0.00410 1.94991 A26 1.91302 0.00010 -0.00003 0.00035 0.00032 1.91334 A27 1.92895 0.00006 0.00071 -0.00128 -0.00057 1.92838 A28 1.90164 -0.00052 -0.00047 -0.00189 -0.00236 1.89928 A29 1.87384 -0.00042 -0.00039 -0.00085 -0.00123 1.87262 A30 1.89957 -0.00014 -0.00060 0.00018 -0.00042 1.89915 A31 1.92753 0.00015 0.00020 0.00000 0.00020 1.92773 A32 1.91083 0.00042 0.00045 0.00147 0.00192 1.91275 A33 1.94374 0.00037 0.00082 0.00019 0.00101 1.94475 A34 1.89530 -0.00032 -0.00055 -0.00071 -0.00125 1.89405 A35 1.89261 -0.00033 -0.00063 -0.00075 -0.00137 1.89124 A36 1.89284 -0.00032 -0.00036 -0.00025 -0.00061 1.89223 A37 1.96508 0.00555 0.00164 0.01585 0.01749 1.98257 A38 1.88303 0.00134 0.00112 0.00476 0.00588 1.88890 D1 3.04002 0.00034 -0.00011 0.00292 0.00280 3.04282 D2 -1.00141 -0.00009 0.00056 -0.00753 -0.00696 -1.00836 D3 0.95229 -0.00027 -0.00018 -0.00605 -0.00622 0.94607 D4 0.93570 0.00028 -0.00002 0.00172 0.00169 0.93740 D5 -3.10573 -0.00015 0.00066 -0.00873 -0.00806 -3.11379 D6 -1.15203 -0.00033 -0.00008 -0.00725 -0.00733 -1.15936 D7 -1.15728 0.00037 -0.00019 0.00356 0.00336 -1.15391 D8 1.08448 -0.00006 0.00049 -0.00688 -0.00639 1.07809 D9 3.03817 -0.00024 -0.00026 -0.00540 -0.00566 3.03252 D10 -1.12317 0.00014 0.00330 -0.05965 -0.05633 -1.17949 D11 0.88140 -0.00049 0.00210 -0.06657 -0.06446 0.81694 D12 2.99063 -0.00032 0.00207 -0.06864 -0.06658 2.92405 D13 2.93654 0.00071 0.00330 -0.04616 -0.04284 2.89370 D14 -1.34208 0.00009 0.00209 -0.05308 -0.05097 -1.39305 D15 0.76715 0.00025 0.00206 -0.05514 -0.05310 0.71406 D16 0.94504 -0.00027 0.00293 -0.06139 -0.05846 0.88658 D17 2.94961 -0.00090 0.00172 -0.06832 -0.06660 2.88302 D18 -1.22434 -0.00073 0.00169 -0.07038 -0.06872 -1.29306 D19 0.87015 -0.00015 -0.00052 -0.00099 -0.00152 0.86863 D20 -1.21592 -0.00011 -0.00025 -0.00105 -0.00131 -1.21723 D21 2.97411 -0.00022 -0.00063 -0.00181 -0.00245 2.97166 D22 3.08266 -0.00058 -0.00021 -0.01334 -0.01354 3.06912 D23 0.99659 -0.00054 0.00006 -0.01339 -0.01333 0.98326 D24 -1.09656 -0.00065 -0.00032 -0.01416 -0.01447 -1.11103 D25 -1.13834 0.00070 0.00035 0.00465 0.00501 -1.13333 D26 3.05877 0.00074 0.00062 0.00460 0.00522 3.06399 D27 0.96562 0.00063 0.00024 0.00383 0.00408 0.96970 D28 1.08149 -0.00011 -0.00370 -0.04732 -0.05102 1.03047 D29 -1.02116 -0.00011 -0.00365 -0.04608 -0.04968 -1.07085 D30 -3.13791 -0.00065 -0.00455 -0.05386 -0.05846 3.08681 D31 -1.00710 0.00008 0.00355 -0.01539 -0.01183 -1.01893 D32 1.13644 0.00038 0.00471 -0.01588 -0.01118 1.12526 D33 -2.97731 0.00034 0.00530 -0.01292 -0.00761 -2.98492 D34 3.12320 -0.00070 0.00216 -0.02649 -0.02432 3.09887 D35 -1.01646 -0.00039 0.00332 -0.02699 -0.02367 -1.04013 D36 1.15299 -0.00044 0.00391 -0.02402 -0.02011 1.13288 D37 1.10395 0.00009 0.00354 -0.01828 -0.01474 1.08921 D38 -3.03570 0.00040 0.00470 -0.01878 -0.01409 -3.04979 D39 -0.86626 0.00035 0.00529 -0.01581 -0.01052 -0.87678 D40 -1.10917 -0.00008 0.00018 -0.02023 -0.02005 -1.12922 D41 3.06709 -0.00007 0.00033 -0.02030 -0.01997 3.04712 D42 0.97348 0.00001 0.00064 -0.01994 -0.01930 0.95418 D43 1.03603 0.00009 0.00131 -0.02122 -0.01991 1.01611 D44 -1.07090 0.00011 0.00146 -0.02129 -0.01983 -1.09074 D45 3.11867 0.00018 0.00177 -0.02093 -0.01916 3.09951 D46 3.02433 -0.00040 -0.00054 -0.02497 -0.02551 2.99882 D47 0.91740 -0.00039 -0.00039 -0.02504 -0.02543 0.89197 D48 -1.17621 -0.00031 -0.00008 -0.02468 -0.02476 -1.20097 D49 -1.23002 -0.00075 -0.00072 -0.00415 -0.00487 -1.23488 D50 3.02033 -0.00001 0.00005 -0.00049 -0.00044 3.01989 D51 0.97414 0.00076 0.00092 0.00364 0.00456 0.97870 Item Value Threshold Converged? Maximum Force 0.005546 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.263240 0.001800 NO RMS Displacement 0.055289 0.001200 NO Predicted change in Energy=-2.977289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.086686 -0.675514 -0.384390 2 6 0 2.121814 -0.856211 -0.855312 3 1 0 2.096091 -0.343305 -1.813787 4 1 0 2.014775 -1.925789 -1.027522 5 6 0 0.995526 -0.371975 0.038785 6 6 0 -0.347757 -0.495486 -0.676062 7 1 0 -0.351373 0.220212 -1.501120 8 1 0 -0.378807 -1.489883 -1.122431 9 6 0 -1.632515 -0.336866 0.137875 10 1 0 -1.647451 -1.080838 0.934659 11 6 0 -1.834734 1.041439 0.740415 12 1 0 -1.071006 1.273826 1.479138 13 1 0 -2.811427 1.092092 1.217390 14 1 0 -1.781034 1.808874 -0.034393 15 6 0 1.032501 -1.044613 1.397592 16 1 0 2.032138 -0.986159 1.823726 17 1 0 0.761961 -2.094012 1.292971 18 1 0 0.336550 -0.577793 2.091132 19 8 0 1.272654 1.049694 0.365290 20 8 0 1.352872 1.815122 -0.677194 21 8 0 -2.739203 -0.694631 -0.680242 22 1 0 -2.852787 -0.014649 -1.344336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088759 0.000000 3 H 1.770541 1.087386 0.000000 4 H 1.767994 1.088628 1.768921 0.000000 5 C 2.155032 1.517372 2.155015 2.142479 0.000000 6 C 3.451504 2.502206 2.699994 2.784035 1.526654 7 H 3.724199 2.773519 2.530887 3.229283 2.129820 8 H 3.635594 2.593453 2.813847 2.434801 2.118239 9 C 4.760074 3.918051 4.208506 4.145546 2.630143 10 H 4.931149 4.178733 4.702341 4.239811 2.879306 11 C 5.332306 4.669228 4.888031 5.171921 3.240431 12 H 4.955711 4.492306 4.846542 5.103227 3.008959 13 H 6.362222 5.694633 5.944084 6.118780 4.245645 14 H 5.476256 4.796749 4.778097 5.416842 3.531394 15 C 2.744334 2.509517 3.454853 2.760890 1.516630 16 H 2.466647 2.683686 3.694435 3.002136 2.153555 17 H 3.198441 2.827803 3.807469 2.642447 2.143116 18 H 3.701487 3.456330 4.289448 3.789398 2.165350 19 O 2.613250 2.417315 2.714198 3.368110 1.484772 20 O 3.048788 2.785501 2.550102 3.815135 2.328887 21 O 5.833427 4.866851 4.978797 4.923074 3.816976 22 H 6.052733 5.068927 4.981946 5.238891 4.104902 6 7 8 9 10 6 C 0.000000 7 H 1.092226 0.000000 8 H 1.090429 1.751737 0.000000 9 C 1.529136 2.153594 2.118868 0.000000 10 H 2.150875 3.050503 2.451203 1.090222 0.000000 11 C 2.565082 2.810561 3.463742 1.517785 2.139361 12 H 2.880701 3.241900 3.858159 2.169932 2.484590 13 H 3.489303 3.768600 4.249588 2.144087 2.481210 14 H 2.788565 2.592116 3.745913 2.157761 3.050793 15 C 2.550822 3.452162 2.922426 3.031519 2.719883 16 H 3.486201 4.265097 3.840083 4.085750 3.786658 17 H 2.768366 3.795009 2.738703 3.186742 2.638214 18 H 2.851739 3.743572 3.416231 2.783968 2.350902 19 O 2.469357 2.609404 3.374920 3.227115 3.659284 20 O 2.868981 2.475286 3.757660 3.769340 4.470637 21 O 2.399727 2.685612 2.529708 1.421995 1.987205 22 H 2.636848 2.517302 2.888967 1.946750 2.789877 11 12 13 14 15 11 C 0.000000 12 H 1.087656 0.000000 13 H 1.088118 1.769351 0.000000 14 H 1.091864 1.755332 1.772695 0.000000 15 C 3.606180 3.131542 4.401565 4.255461 0.000000 16 H 4.498601 3.854319 5.305365 5.079871 1.088246 17 H 4.108430 3.838849 4.788119 4.843680 1.088750 18 H 3.026685 2.405046 3.669019 3.833823 1.087781 19 O 3.129959 2.604541 4.172241 3.171925 2.347220 20 O 3.573378 3.289066 4.631804 3.199156 3.547599 21 O 2.418734 3.364614 2.607414 2.757308 4.320374 22 H 2.549106 3.578675 2.790884 2.487939 4.865641 16 17 18 19 20 16 H 0.000000 17 H 1.767028 0.000000 18 H 1.764451 1.765490 0.000000 19 O 2.616973 3.317271 2.550203 0.000000 20 O 3.816173 4.417245 3.797708 1.295796 0.000000 21 O 5.396345 4.255583 4.141790 4.497866 4.800411 22 H 5.902790 4.934120 4.721381 4.590741 4.634728 21 22 21 O 0.000000 22 H 0.957234 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067726 -0.743488 -0.331232 2 6 0 2.105562 -0.894549 -0.817873 3 1 0 2.104849 -0.366510 -1.768442 4 1 0 1.976419 -1.958590 -1.008268 5 6 0 0.978428 -0.398187 0.068474 6 6 0 -0.357330 -0.479578 -0.666235 7 1 0 -0.333137 0.248613 -1.479937 8 1 0 -0.405001 -1.466009 -1.128529 9 6 0 -1.649236 -0.303805 0.132727 10 1 0 -1.692231 -1.059396 0.917467 11 6 0 -1.828106 1.069383 0.754042 12 1 0 -1.069530 1.272650 1.506530 13 1 0 -2.809878 1.135282 1.218566 14 1 0 -1.746127 1.847191 -0.007837 15 6 0 0.981196 -1.092313 1.416935 16 1 0 1.975928 -1.063563 1.857347 17 1 0 0.688139 -2.133438 1.292230 18 1 0 0.286615 -0.620233 2.108285 19 8 0 1.283540 1.011501 0.420943 20 8 0 1.395680 1.790806 -0.608229 21 8 0 -2.752427 -0.623247 -0.705722 22 1 0 -2.841205 0.069311 -1.360534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2812458 1.0955715 0.9858697 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 509.6851033174 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 = 509.6693386400 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.001783 0.005205 0.013402 Ang= 1.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049734975 A.U. after 17 cycles NFock= 17 Conv=0.45D-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 0.000478094 0.000166195 0.000127793 2 6 0.000333635 -0.000719804 -0.000694710 3 1 0.000151416 0.000103029 -0.000536289 4 1 0.000128912 -0.000535338 -0.000127464 5 6 0.000704246 0.000710589 0.000425492 6 6 -0.000075349 -0.000045147 0.000512594 7 1 0.000096463 0.000585755 -0.000677377 8 1 -0.000154038 -0.000313428 -0.000517541 9 6 -0.000842681 -0.000484620 -0.000277811 10 1 0.000323861 -0.000361477 0.000559182 11 6 0.000727777 0.000275731 -0.000624195 12 1 0.000806627 0.000427558 0.000573274 13 1 -0.000384336 0.000055353 0.000369685 14 1 -0.000055144 0.000553578 -0.000336784 15 6 -0.000007189 0.000133867 0.000210134 16 1 0.000469996 -0.000005351 0.000282300 17 1 -0.000110565 -0.000467598 -0.000062652 18 1 -0.000344574 0.000035674 0.000560549 19 8 -0.001230613 -0.000313466 0.001244787 20 8 -0.000802417 0.000138617 -0.000488695 21 8 0.000285923 -0.000932890 0.000890856 22 1 -0.000500044 0.000993173 -0.001413130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413130 RMS 0.000539243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015309 RMS 0.000622946 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 Update second derivatives using D2CorX and points 1 3 2 DE= 2.31D-06 DEPred=-2.98D-04 R=-7.76D-03 Trust test=-7.76D-03 RLast= 2.22D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51479. Iteration 1 RMS(Cart)= 0.02838199 RMS(Int)= 0.00023161 Iteration 2 RMS(Cart)= 0.00033829 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00051 0.00069 0.00000 0.00069 2.05814 R2 2.05486 0.00052 0.00070 0.00000 0.00070 2.05557 R3 2.05721 0.00053 0.00099 0.00000 0.00099 2.05820 R4 2.86742 0.00185 -0.00002 0.00000 -0.00002 2.86740 R5 2.88496 0.00018 -0.00336 0.00000 -0.00336 2.88159 R6 2.86601 0.00102 -0.00116 0.00000 -0.00116 2.86485 R7 2.80581 -0.00038 0.00240 0.00000 0.00240 2.80822 R8 2.06401 0.00090 0.00111 0.00000 0.00111 2.06512 R9 2.06061 0.00050 0.00094 0.00000 0.00094 2.06155 R10 2.88965 -0.00038 -0.00210 0.00000 -0.00210 2.88755 R11 2.06022 0.00065 0.00049 0.00000 0.00049 2.06071 R12 2.86820 0.00104 -0.00126 0.00000 -0.00126 2.86694 R13 2.68718 0.00045 0.00290 0.00000 0.00290 2.69008 R14 2.05537 0.00105 0.00137 0.00000 0.00137 2.05674 R15 2.05625 0.00051 0.00087 0.00000 0.00087 2.05711 R16 2.06332 0.00062 0.00085 0.00000 0.00085 2.06417 R17 2.05649 0.00054 0.00081 0.00000 0.00081 2.05730 R18 2.05744 0.00048 0.00087 0.00000 0.00087 2.05831 R19 2.05561 0.00059 0.00110 0.00000 0.00110 2.05671 R20 2.44870 0.00043 0.00533 0.00000 0.00533 2.45403 R21 1.80891 0.00174 0.00201 0.00000 0.00201 1.81092 A1 1.90068 -0.00017 0.00001 0.00000 0.00001 1.90069 A2 1.89507 -0.00010 0.00030 0.00000 0.00030 1.89537 A3 1.92834 -0.00003 -0.00122 0.00000 -0.00122 1.92712 A4 1.89829 -0.00020 0.00045 0.00000 0.00045 1.89874 A5 1.92975 0.00028 0.00034 0.00000 0.00034 1.93009 A6 1.91110 0.00020 0.00014 0.00000 0.00014 1.91124 A7 1.92984 0.00001 0.00206 0.00000 0.00207 1.93191 A8 1.94797 -0.00054 0.00362 0.00000 0.00362 1.95159 A9 1.87193 0.00120 0.00309 0.00000 0.00308 1.87501 A10 1.98787 0.00081 0.00036 0.00000 0.00038 1.98825 A11 1.92267 -0.00140 -0.00637 0.00000 -0.00636 1.91631 A12 1.79578 -0.00008 -0.00329 0.00000 -0.00328 1.79250 A13 1.87927 0.00055 -0.00102 0.00000 -0.00101 1.87826 A14 1.86556 0.00067 0.00336 0.00000 0.00335 1.86891 A15 2.07332 -0.00189 -0.00745 0.00000 -0.00745 2.06587 A16 1.86319 -0.00036 0.00263 0.00000 0.00263 1.86582 A17 1.90851 0.00016 0.00092 0.00000 0.00094 1.90945 A18 1.86352 0.00099 0.00259 0.00000 0.00258 1.86611 A19 1.90683 0.00039 0.00157 0.00000 0.00157 1.90840 A20 2.00143 -0.00202 -0.00418 0.00000 -0.00418 1.99726 A21 1.89816 0.00071 -0.00044 0.00000 -0.00044 1.89772 A22 1.90470 0.00057 0.00109 0.00000 0.00109 1.90579 A23 1.81123 -0.00027 0.00135 0.00000 0.00135 1.81259 A24 1.93177 0.00079 0.00116 0.00000 0.00117 1.93293 A25 1.94991 0.00012 -0.00211 0.00000 -0.00211 1.94780 A26 1.91334 0.00007 -0.00016 0.00000 -0.00016 1.91317 A27 1.92838 0.00019 0.00029 0.00000 0.00029 1.92868 A28 1.89928 -0.00009 0.00121 0.00000 0.00121 1.90049 A29 1.87262 -0.00020 0.00063 0.00000 0.00063 1.87325 A30 1.89915 -0.00010 0.00022 0.00000 0.00022 1.89937 A31 1.92773 0.00006 -0.00010 0.00000 -0.00010 1.92763 A32 1.91275 -0.00012 -0.00099 0.00000 -0.00099 1.91176 A33 1.94475 0.00041 -0.00052 0.00000 -0.00052 1.94423 A34 1.89405 -0.00003 0.00064 0.00000 0.00064 1.89470 A35 1.89124 -0.00018 0.00071 0.00000 0.00071 1.89194 A36 1.89223 -0.00015 0.00031 0.00000 0.00031 1.89254 A37 1.98257 -0.00079 -0.00900 0.00000 -0.00900 1.97357 A38 1.88890 0.00077 -0.00302 0.00000 -0.00302 1.88588 D1 3.04282 -0.00060 -0.00144 0.00000 -0.00144 3.04138 D2 -1.00836 0.00006 0.00358 0.00000 0.00358 -1.00478 D3 0.94607 0.00036 0.00320 0.00000 0.00320 0.94927 D4 0.93740 -0.00055 -0.00087 0.00000 -0.00087 0.93653 D5 -3.11379 0.00011 0.00415 0.00000 0.00415 -3.10964 D6 -1.15936 0.00041 0.00377 0.00000 0.00377 -1.15559 D7 -1.15391 -0.00061 -0.00173 0.00000 -0.00173 -1.15564 D8 1.07809 0.00005 0.00329 0.00000 0.00329 1.08138 D9 3.03252 0.00035 0.00291 0.00000 0.00291 3.03543 D10 -1.17949 -0.00014 0.02900 0.00000 0.02899 -1.15050 D11 0.81694 0.00004 0.03319 0.00000 0.03318 0.85012 D12 2.92405 0.00062 0.03428 0.00000 0.03428 2.95833 D13 2.89370 -0.00005 0.02205 0.00000 0.02205 2.91575 D14 -1.39305 0.00012 0.02624 0.00000 0.02624 -1.36681 D15 0.71406 0.00070 0.02733 0.00000 0.02734 0.74139 D16 0.88658 0.00048 0.03009 0.00000 0.03009 0.91668 D17 2.88302 0.00065 0.03428 0.00000 0.03428 2.91730 D18 -1.29306 0.00123 0.03538 0.00000 0.03538 -1.25768 D19 0.86863 0.00026 0.00078 0.00000 0.00079 0.86941 D20 -1.21723 0.00034 0.00067 0.00000 0.00068 -1.21655 D21 2.97166 0.00035 0.00126 0.00000 0.00126 2.97293 D22 3.06912 0.00048 0.00697 0.00000 0.00697 3.07609 D23 0.98326 0.00056 0.00686 0.00000 0.00686 0.99012 D24 -1.11103 0.00056 0.00745 0.00000 0.00745 -1.10358 D25 -1.13333 -0.00085 -0.00258 0.00000 -0.00258 -1.13591 D26 3.06399 -0.00077 -0.00269 0.00000 -0.00269 3.06131 D27 0.96970 -0.00077 -0.00210 0.00000 -0.00210 0.96760 D28 1.03047 0.00062 0.02627 0.00000 0.02627 1.05674 D29 -1.07085 0.00068 0.02558 0.00000 0.02557 -1.04528 D30 3.08681 0.00047 0.03009 0.00000 0.03010 3.11692 D31 -1.01893 -0.00006 0.00609 0.00000 0.00609 -1.01284 D32 1.12526 -0.00045 0.00575 0.00000 0.00575 1.13101 D33 -2.98492 -0.00032 0.00392 0.00000 0.00392 -2.98100 D34 3.09887 0.00054 0.01252 0.00000 0.01252 3.11139 D35 -1.04013 0.00015 0.01219 0.00000 0.01219 -1.02794 D36 1.13288 0.00028 0.01035 0.00000 0.01035 1.14323 D37 1.08921 0.00036 0.00759 0.00000 0.00759 1.09680 D38 -3.04979 -0.00004 0.00725 0.00000 0.00725 -3.04253 D39 -0.87678 0.00010 0.00542 0.00000 0.00542 -0.87136 D40 -1.12922 0.00029 0.01032 0.00000 0.01032 -1.11890 D41 3.04712 0.00028 0.01028 0.00000 0.01028 3.05740 D42 0.95418 0.00025 0.00994 0.00000 0.00994 0.96411 D43 1.01611 -0.00019 0.01025 0.00000 0.01025 1.02636 D44 -1.09074 -0.00021 0.01021 0.00000 0.01021 -1.08053 D45 3.09951 -0.00024 0.00986 0.00000 0.00987 3.10937 D46 2.99882 0.00023 0.01313 0.00000 0.01313 3.01195 D47 0.89197 0.00022 0.01309 0.00000 0.01309 0.90506 D48 -1.20097 0.00019 0.01275 0.00000 0.01274 -1.18822 D49 -1.23488 0.00075 0.00250 0.00000 0.00250 -1.23238 D50 3.01989 0.00012 0.00023 0.00000 0.00023 3.02012 D51 0.97870 -0.00076 -0.00234 0.00000 -0.00234 0.97636 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.134981 0.001800 NO RMS Displacement 0.028424 0.001200 NO Predicted change in Energy=-1.219220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.085864 -0.655872 -0.379369 2 6 0 2.124146 -0.841447 -0.855655 3 1 0 2.094356 -0.314280 -1.806668 4 1 0 2.030194 -1.910100 -1.043832 5 6 0 0.990992 -0.383827 0.043755 6 6 0 -0.349449 -0.509295 -0.672286 7 1 0 -0.347641 0.199362 -1.504175 8 1 0 -0.388012 -1.508996 -1.107290 9 6 0 -1.628370 -0.330072 0.144473 10 1 0 -1.643647 -1.058242 0.956068 11 6 0 -1.816141 1.061368 0.719180 12 1 0 -1.038568 1.305174 1.440644 13 1 0 -2.785463 1.126182 1.210314 14 1 0 -1.771619 1.811855 -0.073243 15 6 0 1.032413 -1.069352 1.395287 16 1 0 2.030194 -1.001844 1.825511 17 1 0 0.775894 -2.121417 1.278074 18 1 0 0.327127 -0.618569 2.090918 19 8 0 1.244938 1.038605 0.390928 20 8 0 1.281443 1.817352 -0.647639 21 8 0 -2.741766 -0.696563 -0.663283 22 1 0 -2.851413 -0.026488 -1.339528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089123 0.000000 3 H 1.771145 1.087758 0.000000 4 H 1.768909 1.089154 1.769937 0.000000 5 C 2.154421 1.517364 2.155531 2.142965 0.000000 6 C 3.450892 2.502522 2.701302 2.786216 1.524873 7 H 3.712892 2.759273 2.513698 3.211829 2.127942 8 H 3.650411 2.611489 2.842292 2.452067 2.119567 9 C 4.754425 3.917031 4.203081 4.158564 2.621849 10 H 4.930879 4.186359 4.707319 4.268767 2.868532 11 C 5.308990 4.650448 4.854307 5.170312 3.228743 12 H 4.916207 4.459118 4.794046 5.091946 2.987162 13 H 6.338398 5.678384 5.915213 6.122968 4.231146 14 H 5.456970 4.777987 4.740355 5.408214 3.530825 15 C 2.745365 2.512083 3.456931 2.766175 1.516014 16 H 2.468933 2.687602 3.697240 3.009661 2.153262 17 H 3.198578 2.830001 3.810475 2.647484 2.142202 18 H 3.703287 3.458503 4.290322 3.794094 2.164877 19 O 2.617941 2.421068 2.716843 3.371947 1.486045 20 O 3.073229 2.796897 2.558912 3.822499 2.325419 21 O 5.834684 4.871868 4.984129 4.938532 3.811980 22 H 6.047255 5.065025 4.976111 5.240756 4.099420 6 7 8 9 10 6 C 0.000000 7 H 1.092813 0.000000 8 H 1.090925 1.754319 0.000000 9 C 1.528024 2.153743 2.120204 0.000000 10 H 2.151239 3.051885 2.457081 1.090482 0.000000 11 C 2.560146 2.800510 3.461548 1.517119 2.139770 12 H 2.869086 3.220584 3.851590 2.168399 2.487301 13 H 3.486134 3.764363 4.250085 2.143724 2.477920 14 H 2.787321 2.583682 3.743217 2.157723 3.051772 15 C 2.549130 3.452690 2.910977 3.031640 2.711888 16 H 3.484866 4.264247 3.834872 4.081943 3.775741 17 H 2.769338 3.793318 2.723913 3.205379 2.662369 18 H 2.846926 3.748202 3.396001 2.774139 2.316279 19 O 2.463430 2.613819 3.376603 3.192164 3.613872 20 O 2.841426 2.450604 3.750060 3.702145 4.404210 21 O 2.399653 2.691026 2.529299 1.423530 1.989717 22 H 2.634036 2.519324 2.884461 1.946859 2.791591 11 12 13 14 15 11 C 0.000000 12 H 1.088380 0.000000 13 H 1.088577 1.771082 0.000000 14 H 1.092312 1.756685 1.773569 0.000000 15 C 3.620960 3.151094 4.408034 4.280249 0.000000 16 H 4.502789 3.858466 5.300709 5.096661 1.088676 17 H 4.142600 3.880751 4.820244 4.877141 1.089212 18 H 3.049172 2.447196 3.675301 3.872375 1.088364 19 O 3.078712 2.527323 4.113781 3.148489 2.344650 20 O 3.469111 3.163179 4.524315 3.106629 3.545225 21 O 2.420394 3.366651 2.614321 2.753451 4.315219 22 H 2.548234 3.576183 2.799052 2.479705 4.863218 16 17 18 19 20 16 H 0.000000 17 H 1.768162 0.000000 18 H 1.765723 1.766539 0.000000 19 O 2.614974 3.315534 2.545303 0.000000 20 O 3.824260 4.413372 3.787363 1.298614 0.000000 21 O 5.390630 4.262982 4.124295 4.473922 4.744073 22 H 5.899058 4.939426 4.713984 4.572635 4.578096 21 22 21 O 0.000000 22 H 0.958296 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.081785 -0.689193 -0.347462 2 6 0 2.121877 -0.856476 -0.834063 3 1 0 2.106312 -0.315924 -1.777873 4 1 0 2.016620 -1.921212 -1.037817 5 6 0 0.986912 -0.397555 0.062397 6 6 0 -0.348970 -0.496831 -0.666165 7 1 0 -0.331740 0.223155 -1.488092 8 1 0 -0.395971 -1.489896 -1.115309 9 6 0 -1.632357 -0.313348 0.142605 10 1 0 -1.663122 -1.052399 0.943859 11 6 0 -1.808103 1.072216 0.735037 12 1 0 -1.033649 1.296579 1.466099 13 1 0 -2.780606 1.142034 1.219147 14 1 0 -1.747986 1.832960 -0.046501 15 6 0 1.008883 -1.102103 1.404569 16 1 0 2.003809 -1.052671 1.843767 17 1 0 0.740689 -2.149255 1.270681 18 1 0 0.303345 -0.652411 2.100650 19 8 0 1.255091 1.016761 0.431336 20 8 0 1.309570 1.809252 -0.595985 21 8 0 -2.743363 -0.655102 -0.679166 22 1 0 -2.839329 0.025517 -1.346908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2777683 1.1117935 0.9934676 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6653689662 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6495726136 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000794 0.002535 0.006662 Ang= 0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000988 -0.002669 -0.006741 Ang= -0.84 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) = -462.049872531 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000356678 0.000019294 -0.000043410 2 6 0.000545860 -0.000515990 -0.000275947 3 1 0.000086447 0.000014746 -0.000313112 4 1 0.000137929 -0.000191214 -0.000091585 5 6 0.000476393 0.001726883 0.001261874 6 6 -0.000209411 -0.000616664 0.000180658 7 1 -0.000160018 0.000065223 -0.000344118 8 1 0.000041016 -0.000045939 -0.000372252 9 6 -0.001647532 -0.000831698 -0.001217316 10 1 0.000164122 -0.000280595 0.000261638 11 6 0.000105127 0.000460978 0.000251375 12 1 0.000103242 0.000396498 0.000264393 13 1 -0.000166310 0.000148541 0.000205156 14 1 0.000057684 0.000328247 -0.000093111 15 6 0.000061654 -0.000602672 0.000383721 16 1 0.000195141 -0.000064963 0.000234993 17 1 -0.000005679 -0.000240348 0.000150570 18 1 0.000012974 -0.000111881 0.000334973 19 8 -0.000197281 0.000279741 -0.002916498 20 8 -0.000126414 -0.000264328 0.002016301 21 8 0.000688590 0.000167445 0.000833000 22 1 -0.000520211 0.000158697 -0.000711304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916498 RMS 0.000649894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381596 RMS 0.000479293 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 ITU= 0 -1 1 0 Eigenvalues --- 0.00235 0.00296 0.00370 0.00373 0.00397 Eigenvalues --- 0.00528 0.01194 0.03056 0.03798 0.03908 Eigenvalues --- 0.04612 0.04774 0.05544 0.05557 0.05618 Eigenvalues --- 0.05684 0.05730 0.05742 0.06046 0.07503 Eigenvalues --- 0.07811 0.09197 0.12754 0.15677 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16055 0.16397 0.16909 Eigenvalues --- 0.17368 0.20310 0.23177 0.24567 0.28489 Eigenvalues --- 0.29103 0.29521 0.29620 0.30038 0.33546 Eigenvalues --- 0.33875 0.33939 0.34036 0.34184 0.34186 Eigenvalues --- 0.34208 0.34214 0.34239 0.34324 0.34373 Eigenvalues --- 0.34512 0.35145 0.39157 0.52090 0.56261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.44996168D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99620 0.00380 Iteration 1 RMS(Cart)= 0.02665487 RMS(Int)= 0.00038451 Iteration 2 RMS(Cart)= 0.00043889 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 0.00030 0.00000 0.00003 0.00003 2.05817 R2 2.05557 0.00028 0.00000 -0.00001 -0.00002 2.05555 R3 2.05820 0.00019 0.00000 -0.00043 -0.00044 2.05777 R4 2.86740 0.00147 0.00000 0.00388 0.00388 2.87128 R5 2.88159 0.00171 0.00001 0.00639 0.00640 2.88800 R6 2.86485 0.00145 0.00000 0.00439 0.00440 2.86925 R7 2.80822 -0.00025 -0.00001 -0.00327 -0.00328 2.80494 R8 2.06512 0.00030 0.00000 -0.00012 -0.00013 2.06499 R9 2.06155 0.00019 0.00000 -0.00039 -0.00040 2.06115 R10 2.88755 0.00097 0.00001 0.00336 0.00337 2.89091 R11 2.06071 0.00038 0.00000 0.00046 0.00046 2.06117 R12 2.86694 0.00145 0.00000 0.00447 0.00447 2.87141 R13 2.69008 -0.00028 -0.00001 -0.00319 -0.00320 2.68688 R14 2.05674 0.00034 -0.00001 -0.00020 -0.00020 2.05654 R15 2.05711 0.00025 0.00000 -0.00023 -0.00024 2.05688 R16 2.06417 0.00029 0.00000 -0.00006 -0.00006 2.06411 R17 2.05730 0.00027 0.00000 -0.00013 -0.00013 2.05717 R18 2.05831 0.00022 0.00000 -0.00030 -0.00030 2.05801 R19 2.05671 0.00016 0.00000 -0.00054 -0.00055 2.05616 R20 2.45403 -0.00178 -0.00002 -0.00695 -0.00697 2.44706 R21 1.81092 0.00067 -0.00001 -0.00078 -0.00078 1.81013 A1 1.90069 -0.00018 0.00000 -0.00084 -0.00084 1.89985 A2 1.89537 -0.00018 0.00000 -0.00100 -0.00100 1.89437 A3 1.92712 0.00021 0.00000 0.00189 0.00189 1.92901 A4 1.89874 -0.00017 0.00000 -0.00123 -0.00123 1.89751 A5 1.93009 0.00015 0.00000 0.00046 0.00046 1.93055 A6 1.91124 0.00015 0.00000 0.00064 0.00064 1.91188 A7 1.93191 0.00000 -0.00001 -0.00217 -0.00218 1.92973 A8 1.95159 -0.00046 -0.00001 -0.00483 -0.00485 1.94674 A9 1.87501 0.00025 -0.00001 0.00035 0.00034 1.87535 A10 1.98825 0.00037 0.00000 0.00140 0.00138 1.98964 A11 1.91631 -0.00031 0.00002 0.00181 0.00183 1.91814 A12 1.79250 0.00015 0.00001 0.00401 0.00402 1.79652 A13 1.87826 -0.00007 0.00000 -0.00109 -0.00107 1.87719 A14 1.86891 -0.00023 -0.00001 0.00015 0.00011 1.86901 A15 2.06587 0.00070 0.00003 0.00704 0.00706 2.07293 A16 1.86582 -0.00004 -0.00001 -0.00422 -0.00423 1.86159 A17 1.90945 -0.00049 0.00000 -0.00544 -0.00543 1.90402 A18 1.86611 0.00008 -0.00001 0.00263 0.00259 1.86870 A19 1.90840 -0.00007 -0.00001 -0.00290 -0.00291 1.90549 A20 1.99726 -0.00031 0.00002 0.00040 0.00041 1.99767 A21 1.89772 0.00032 0.00000 0.00283 0.00283 1.90055 A22 1.90579 0.00013 0.00000 -0.00096 -0.00097 1.90482 A23 1.81259 -0.00009 -0.00001 -0.00016 -0.00016 1.81243 A24 1.93293 0.00004 0.00000 0.00068 0.00068 1.93361 A25 1.94780 0.00043 0.00001 0.00343 0.00343 1.95123 A26 1.91317 0.00012 0.00000 0.00081 0.00081 1.91399 A27 1.92868 0.00013 0.00000 0.00031 0.00031 1.92898 A28 1.90049 -0.00028 0.00000 -0.00211 -0.00212 1.89837 A29 1.87325 -0.00029 0.00000 -0.00199 -0.00200 1.87125 A30 1.89937 -0.00012 0.00000 -0.00062 -0.00062 1.89875 A31 1.92763 0.00010 0.00000 0.00042 0.00042 1.92805 A32 1.91176 0.00016 0.00000 0.00129 0.00129 1.91305 A33 1.94423 0.00039 0.00000 0.00248 0.00248 1.94670 A34 1.89470 -0.00018 0.00000 -0.00157 -0.00157 1.89313 A35 1.89194 -0.00026 0.00000 -0.00168 -0.00168 1.89026 A36 1.89254 -0.00024 0.00000 -0.00110 -0.00110 1.89144 A37 1.97357 0.00238 0.00003 0.01337 0.01340 1.98697 A38 1.88588 0.00107 0.00001 0.00760 0.00761 1.89349 D1 3.04138 -0.00015 0.00001 -0.00731 -0.00731 3.03408 D2 -1.00478 -0.00001 -0.00001 -0.01102 -0.01103 -1.01581 D3 0.94927 0.00007 -0.00001 -0.00847 -0.00848 0.94078 D4 0.93653 -0.00016 0.00000 -0.00780 -0.00780 0.92872 D5 -3.10964 -0.00002 -0.00002 -0.01151 -0.01152 -3.12116 D6 -1.15559 0.00006 -0.00001 -0.00897 -0.00898 -1.16457 D7 -1.15564 -0.00014 0.00001 -0.00698 -0.00697 -1.16262 D8 1.08138 -0.00001 -0.00001 -0.01068 -0.01069 1.07069 D9 3.03543 0.00008 -0.00001 -0.00814 -0.00815 3.02728 D10 -1.15050 -0.00002 -0.00011 0.02749 0.02738 -1.12312 D11 0.85012 -0.00021 -0.00013 0.02216 0.02203 0.87215 D12 2.95833 0.00018 -0.00013 0.03054 0.03041 2.98874 D13 2.91575 0.00030 -0.00008 0.03475 0.03467 2.95042 D14 -1.36681 0.00011 -0.00010 0.02942 0.02932 -1.33749 D15 0.74139 0.00050 -0.00010 0.03780 0.03769 0.77909 D16 0.91668 0.00010 -0.00011 0.02773 0.02761 0.94429 D17 2.91730 -0.00009 -0.00013 0.02239 0.02226 2.93956 D18 -1.25768 0.00030 -0.00013 0.03077 0.03064 -1.22704 D19 0.86941 0.00006 0.00000 0.00035 0.00034 0.86976 D20 -1.21655 0.00012 0.00000 0.00121 0.00120 -1.21535 D21 2.97293 0.00006 0.00000 0.00016 0.00015 2.97308 D22 3.07609 -0.00002 -0.00003 -0.00555 -0.00558 3.07050 D23 0.99012 0.00004 -0.00003 -0.00469 -0.00472 0.98540 D24 -1.10358 -0.00001 -0.00003 -0.00574 -0.00578 -1.10936 D25 -1.13591 -0.00011 0.00001 -0.00015 -0.00014 -1.13605 D26 3.06131 -0.00006 0.00001 0.00071 0.00073 3.06203 D27 0.96760 -0.00011 0.00001 -0.00034 -0.00033 0.96727 D28 1.05674 0.00029 -0.00010 0.04603 0.04593 1.10267 D29 -1.04528 0.00032 -0.00010 0.04739 0.04730 -0.99798 D30 3.11692 -0.00005 -0.00011 0.04262 0.04251 -3.12376 D31 -1.01284 -0.00002 -0.00002 -0.00461 -0.00464 -1.01748 D32 1.13101 -0.00012 -0.00002 -0.00781 -0.00784 1.12317 D33 -2.98100 -0.00004 -0.00001 -0.00441 -0.00443 -2.98543 D34 3.11139 -0.00003 -0.00005 -0.00381 -0.00386 3.10753 D35 -1.02794 -0.00013 -0.00005 -0.00702 -0.00706 -1.03500 D36 1.14323 -0.00006 -0.00004 -0.00362 -0.00365 1.13958 D37 1.09680 0.00022 -0.00003 0.00248 0.00246 1.09926 D38 -3.04253 0.00012 -0.00003 -0.00072 -0.00074 -3.04327 D39 -0.87136 0.00020 -0.00002 0.00268 0.00267 -0.86869 D40 -1.11890 0.00015 -0.00004 -0.00313 -0.00317 -1.12206 D41 3.05740 0.00015 -0.00004 -0.00324 -0.00328 3.05411 D42 0.96411 0.00014 -0.00004 -0.00319 -0.00323 0.96088 D43 1.02636 -0.00006 -0.00004 -0.00738 -0.00742 1.01895 D44 -1.08053 -0.00007 -0.00004 -0.00750 -0.00753 -1.08806 D45 3.10937 -0.00007 -0.00004 -0.00745 -0.00748 3.10189 D46 3.01195 -0.00007 -0.00005 -0.00774 -0.00779 3.00417 D47 0.90506 -0.00008 -0.00005 -0.00786 -0.00791 0.89716 D48 -1.18822 -0.00008 -0.00005 -0.00781 -0.00785 -1.19608 D49 -1.23238 0.00007 -0.00001 -0.00032 -0.00033 -1.23271 D50 3.02012 0.00006 0.00000 0.00183 0.00183 3.02195 D51 0.97636 -0.00007 0.00001 0.00272 0.00273 0.97908 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.126195 0.001800 NO RMS Displacement 0.026730 0.001200 NO Predicted change in Energy=-9.028289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.090686 -0.638799 -0.391279 2 6 0 2.126428 -0.833993 -0.858533 3 1 0 2.083043 -0.306356 -1.808752 4 1 0 2.043739 -1.903054 -1.048333 5 6 0 0.993758 -0.390319 0.051872 6 6 0 -0.351350 -0.521901 -0.661541 7 1 0 -0.346307 0.172585 -1.505197 8 1 0 -0.393183 -1.526670 -1.083855 9 6 0 -1.635451 -0.320036 0.145080 10 1 0 -1.658296 -1.036201 0.967432 11 6 0 -1.815266 1.082657 0.700915 12 1 0 -1.043900 1.331514 1.427141 13 1 0 -2.788342 1.164125 1.181762 14 1 0 -1.755705 1.822610 -0.100334 15 6 0 1.051096 -1.093579 1.396305 16 1 0 2.051657 -1.024663 1.819616 17 1 0 0.802050 -2.146118 1.269131 18 1 0 0.349498 -0.658366 2.105005 19 8 0 1.239642 1.029302 0.408800 20 8 0 1.214663 1.835652 -0.604122 21 8 0 -2.747638 -0.690377 -0.659597 22 1 0 -2.855349 -0.034481 -1.349332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089138 0.000000 3 H 1.770620 1.087750 0.000000 4 H 1.768094 1.088923 1.768962 0.000000 5 C 2.157599 1.519417 2.157665 2.145060 0.000000 6 C 3.454608 2.505113 2.699782 2.791710 1.528263 7 H 3.702982 2.746960 2.494648 3.198331 2.130046 8 H 3.661327 2.622787 2.854179 2.466072 2.122446 9 C 4.767144 3.927229 4.200577 4.179309 2.631799 10 H 4.955487 4.207038 4.715664 4.303464 2.879028 11 C 5.312689 4.652137 4.839897 5.183267 3.237519 12 H 4.927838 4.468188 4.788674 5.111156 3.001353 13 H 6.347280 5.684209 5.902193 6.142468 4.242313 14 H 5.443408 4.764804 4.710327 5.405095 3.532671 15 C 2.749947 2.511577 3.457893 2.759863 1.518341 16 H 2.473162 2.685969 3.698920 2.999461 2.155565 17 H 3.204189 2.828887 3.807759 2.640362 2.145064 18 H 3.707551 3.459897 4.294949 3.789887 2.168472 19 O 2.617069 2.421650 2.722654 3.371723 1.484311 20 O 3.112503 2.832498 2.606419 3.855206 2.331110 21 O 5.844714 4.880238 4.980312 4.957720 3.820244 22 H 6.052966 5.069340 4.967162 5.251974 4.111644 6 7 8 9 10 6 C 0.000000 7 H 1.092745 0.000000 8 H 1.090716 1.751341 0.000000 9 C 1.529805 2.151274 2.123553 0.000000 10 H 2.150852 3.048995 2.459441 1.090724 0.000000 11 C 2.563970 2.802321 3.466456 1.519485 2.141315 12 H 2.877041 3.229297 3.859760 2.172839 2.488954 13 H 3.489896 3.763832 4.255606 2.146299 2.482817 14 H 2.789964 2.585078 3.747194 2.160005 3.053263 15 C 2.555073 3.460436 2.902534 3.062918 2.743725 16 H 3.490466 4.270599 3.828759 4.110394 3.806586 17 H 2.774149 3.793679 2.710874 3.246456 2.715923 18 H 2.857199 3.769374 3.387382 2.809946 2.338389 19 O 2.466397 2.629179 3.380404 3.186914 3.602279 20 O 2.830857 2.452418 3.757729 3.651225 4.355596 21 O 2.402204 2.688147 2.534332 1.421835 1.988337 22 H 2.642091 2.522392 2.891257 1.950118 2.793524 11 12 13 14 15 11 C 0.000000 12 H 1.088273 0.000000 13 H 1.088452 1.769550 0.000000 14 H 1.092281 1.755284 1.773051 0.000000 15 C 3.665460 3.204845 4.459208 4.315346 0.000000 16 H 4.543719 3.909997 5.350069 5.127297 1.088607 17 H 4.195020 3.940358 4.884286 4.916131 1.089052 18 H 3.112688 2.522039 3.744314 3.930730 1.088074 19 O 3.069306 2.518515 4.103694 3.140169 2.348901 20 O 3.383873 3.079171 4.434453 3.012816 3.550895 21 O 2.421562 3.368270 2.613702 2.758951 4.338165 22 H 2.556029 3.585539 2.801353 2.493592 4.890861 16 17 18 19 20 16 H 0.000000 17 H 1.766978 0.000000 18 H 1.764360 1.765473 0.000000 19 O 2.620791 3.318877 2.552977 0.000000 20 O 3.841415 4.419708 3.782593 1.294927 0.000000 21 O 5.412160 4.294119 4.151662 4.471820 4.699333 22 H 5.924643 4.969097 4.753180 4.581661 4.540676 21 22 21 O 0.000000 22 H 0.957881 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.099077 -0.633227 -0.387453 2 6 0 2.134779 -0.827735 -0.854911 3 1 0 2.089635 -0.295237 -1.802332 4 1 0 2.053867 -1.895942 -1.050208 5 6 0 1.002077 -0.390866 0.058741 6 6 0 -0.343392 -0.521174 -0.654224 7 1 0 -0.340321 0.177704 -1.494254 8 1 0 -0.383762 -1.523805 -1.081731 9 6 0 -1.627175 -0.325845 0.154511 10 1 0 -1.648026 -1.046324 0.973141 11 6 0 -1.809061 1.073605 0.717796 12 1 0 -1.037533 1.320078 1.444663 13 1 0 -2.781875 1.150801 1.199874 14 1 0 -1.751518 1.817828 -0.079637 15 6 0 1.061826 -1.101012 1.399443 16 1 0 2.062619 -1.032485 1.822271 17 1 0 0.814581 -2.153325 1.266996 18 1 0 0.360041 -0.670771 2.110987 19 8 0 1.245691 1.027321 0.422852 20 8 0 1.218395 1.838889 -0.585834 21 8 0 -2.739369 -0.694010 -0.651153 22 1 0 -2.848851 -0.034728 -1.337372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2630799 1.1186733 0.9916918 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4301615997 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4143802550 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001548 -0.004095 -0.007993 Ang= 1.04 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) = -462.049892562 A.U. after 16 cycles NFock= 16 Conv=0.31D-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 0.000183532 0.000090609 0.000187781 2 6 -0.000090201 0.000134211 -0.000169861 3 1 0.000053576 0.000270765 -0.000419292 4 1 0.000012300 -0.000334944 -0.000141663 5 6 -0.000797217 0.000323407 -0.000271831 6 6 0.000280053 0.000269844 -0.000095955 7 1 0.000060314 0.000304550 -0.000251813 8 1 0.000060265 -0.000383040 0.000011628 9 6 -0.000083830 -0.000168376 0.000432474 10 1 0.000038831 -0.000162099 0.000383007 11 6 0.000204687 -0.000040552 -0.000268196 12 1 0.000304184 -0.000043129 0.000252501 13 1 -0.000327454 -0.000108209 0.000142986 14 1 0.000007256 0.000232806 -0.000218933 15 6 -0.000246300 0.000452863 -0.000216715 16 1 0.000323626 0.000068055 0.000155805 17 1 -0.000072858 -0.000226174 -0.000219014 18 1 -0.000393795 0.000221987 0.000226894 19 8 0.000052883 -0.000832430 0.002036653 20 8 0.000192624 -0.000012775 -0.001465550 21 8 0.000251601 -0.000797141 0.000611879 22 1 -0.000014075 0.000739775 -0.000702784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036653 RMS 0.000438028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116718 RMS 0.000356010 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= -2.00D-05 DEPred=-9.03D-05 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.27D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00233 0.00291 0.00372 0.00387 0.00400 Eigenvalues --- 0.00720 0.01193 0.03148 0.03762 0.03951 Eigenvalues --- 0.04617 0.04802 0.05525 0.05539 0.05609 Eigenvalues --- 0.05674 0.05720 0.05734 0.06038 0.07522 Eigenvalues --- 0.07802 0.09279 0.12794 0.15483 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16063 0.16866 0.17277 Eigenvalues --- 0.17617 0.20930 0.23372 0.26292 0.28258 Eigenvalues --- 0.28713 0.29441 0.29621 0.29976 0.33834 Eigenvalues --- 0.33885 0.34031 0.34162 0.34185 0.34193 Eigenvalues --- 0.34209 0.34234 0.34262 0.34345 0.34386 Eigenvalues --- 0.34873 0.37339 0.39235 0.53209 0.55440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.67054743D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57408 0.42221 0.00371 Iteration 1 RMS(Cart)= 0.01122858 RMS(Int)= 0.00016534 Iteration 2 RMS(Cart)= 0.00016839 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00026 -0.00001 0.00068 0.00066 2.05884 R2 2.05555 0.00050 0.00000 0.00103 0.00104 2.05658 R3 2.05777 0.00035 0.00018 0.00067 0.00085 2.05862 R4 2.87128 0.00040 -0.00165 0.00290 0.00125 2.87253 R5 2.88800 -0.00081 -0.00272 0.00103 -0.00169 2.88631 R6 2.86925 -0.00030 -0.00187 0.00156 -0.00031 2.86894 R7 2.80494 -0.00063 0.00139 -0.00198 -0.00059 2.80435 R8 2.06499 0.00039 0.00005 0.00092 0.00097 2.06596 R9 2.06115 0.00035 0.00016 0.00067 0.00083 2.06198 R10 2.89091 -0.00003 -0.00143 0.00126 -0.00016 2.89075 R11 2.06117 0.00039 -0.00020 0.00105 0.00086 2.06203 R12 2.87141 -0.00002 -0.00190 0.00209 0.00019 2.87160 R13 2.68688 -0.00012 0.00135 -0.00092 0.00043 2.68731 R14 2.05654 0.00037 0.00008 0.00093 0.00101 2.05755 R15 2.05688 0.00035 0.00010 0.00074 0.00083 2.05771 R16 2.06411 0.00032 0.00002 0.00078 0.00080 2.06491 R17 2.05717 0.00036 0.00005 0.00079 0.00085 2.05802 R18 2.05801 0.00026 0.00013 0.00056 0.00069 2.05870 R19 2.05616 0.00049 0.00023 0.00085 0.00108 2.05724 R20 2.44706 0.00113 0.00295 -0.00101 0.00194 2.44899 R21 1.81013 0.00101 0.00033 0.00131 0.00164 1.81177 A1 1.89985 0.00001 0.00036 -0.00068 -0.00032 1.89953 A2 1.89437 0.00003 0.00043 -0.00034 0.00008 1.89445 A3 1.92901 -0.00018 -0.00080 -0.00008 -0.00088 1.92813 A4 1.89751 -0.00006 0.00052 -0.00051 0.00001 1.89752 A5 1.93055 0.00006 -0.00020 0.00055 0.00035 1.93090 A6 1.91188 0.00015 -0.00027 0.00103 0.00076 1.91264 A7 1.92973 0.00002 0.00092 -0.00007 0.00085 1.93059 A8 1.94674 0.00060 0.00205 0.00068 0.00273 1.94948 A9 1.87535 -0.00036 -0.00016 -0.00031 -0.00047 1.87489 A10 1.98964 -0.00057 -0.00059 -0.00095 -0.00154 1.98810 A11 1.91814 0.00039 -0.00076 0.00033 -0.00042 1.91772 A12 1.79652 -0.00008 -0.00170 0.00037 -0.00133 1.79519 A13 1.87719 0.00028 0.00046 0.00037 0.00082 1.87802 A14 1.86901 0.00023 -0.00006 0.00029 0.00024 1.86926 A15 2.07293 -0.00104 -0.00298 -0.00120 -0.00417 2.06876 A16 1.86159 -0.00008 0.00179 -0.00036 0.00143 1.86302 A17 1.90402 0.00046 0.00231 -0.00048 0.00183 1.90585 A18 1.86870 0.00021 -0.00111 0.00145 0.00034 1.86904 A19 1.90549 0.00013 0.00123 -0.00066 0.00057 1.90605 A20 1.99767 -0.00012 -0.00016 -0.00151 -0.00167 1.99600 A21 1.90055 -0.00021 -0.00120 0.00049 -0.00071 1.89984 A22 1.90482 -0.00008 0.00041 -0.00046 -0.00005 1.90477 A23 1.81243 0.00006 0.00006 0.00114 0.00120 1.81363 A24 1.93361 0.00024 -0.00029 0.00124 0.00095 1.93455 A25 1.95123 -0.00017 -0.00145 0.00060 -0.00085 1.95038 A26 1.91399 -0.00018 -0.00035 -0.00031 -0.00065 1.91333 A27 1.92898 0.00011 -0.00013 0.00081 0.00068 1.92966 A28 1.89837 0.00013 0.00090 -0.00064 0.00026 1.89863 A29 1.87125 0.00006 0.00085 -0.00053 0.00032 1.87157 A30 1.89875 0.00006 0.00026 0.00003 0.00029 1.89904 A31 1.92805 0.00007 -0.00018 0.00058 0.00040 1.92845 A32 1.91305 -0.00026 -0.00055 -0.00057 -0.00112 1.91193 A33 1.94670 -0.00011 -0.00105 0.00080 -0.00025 1.94645 A34 1.89313 0.00011 0.00067 -0.00023 0.00044 1.89356 A35 1.89026 0.00006 0.00071 -0.00032 0.00039 1.89065 A36 1.89144 0.00014 0.00047 -0.00028 0.00018 1.89163 A37 1.98697 -0.00212 -0.00568 -0.00001 -0.00569 1.98128 A38 1.89349 -0.00020 -0.00323 0.00254 -0.00069 1.89280 D1 3.03408 0.00018 0.00312 -0.00081 0.00231 3.03638 D2 -1.01581 -0.00009 0.00468 -0.00160 0.00309 -1.01272 D3 0.94078 -0.00009 0.00360 -0.00099 0.00261 0.94340 D4 0.92872 0.00024 0.00333 -0.00026 0.00306 0.93179 D5 -3.12116 -0.00003 0.00489 -0.00105 0.00384 -3.11732 D6 -1.16457 -0.00002 0.00381 -0.00044 0.00337 -1.16120 D7 -1.16262 0.00018 0.00298 -0.00063 0.00234 -1.16027 D8 1.07069 -0.00008 0.00454 -0.00142 0.00312 1.07381 D9 3.02728 -0.00008 0.00346 -0.00081 0.00265 3.02993 D10 -1.12312 0.00008 -0.01177 0.00472 -0.00705 -1.13017 D11 0.87215 0.00024 -0.00951 0.00462 -0.00489 0.86727 D12 2.98874 -0.00001 -0.01308 0.00596 -0.00712 2.98162 D13 2.95042 -0.00030 -0.01485 0.00461 -0.01024 2.94018 D14 -1.33749 -0.00015 -0.01258 0.00451 -0.00808 -1.34557 D15 0.77909 -0.00039 -0.01616 0.00585 -0.01031 0.76878 D16 0.94429 -0.00011 -0.01187 0.00451 -0.00737 0.93692 D17 2.93956 0.00004 -0.00961 0.00441 -0.00520 2.93436 D18 -1.22704 -0.00020 -0.01318 0.00575 -0.00743 -1.23448 D19 0.86976 -0.00008 -0.00015 0.00323 0.00309 0.87284 D20 -1.21535 -0.00009 -0.00051 0.00352 0.00301 -1.21234 D21 2.97308 -0.00003 -0.00007 0.00375 0.00368 2.97676 D22 3.07050 0.00000 0.00235 0.00294 0.00529 3.07580 D23 0.98540 -0.00002 0.00199 0.00323 0.00522 0.99061 D24 -1.10936 0.00004 0.00243 0.00346 0.00589 -1.10347 D25 -1.13605 0.00013 0.00007 0.00309 0.00316 -1.13289 D26 3.06203 0.00011 -0.00030 0.00338 0.00308 3.06511 D27 0.96727 0.00018 0.00015 0.00361 0.00375 0.97103 D28 1.10267 -0.00044 -0.01966 -0.01768 -0.03734 1.06533 D29 -0.99798 -0.00047 -0.02024 -0.01761 -0.03785 -1.03583 D30 -3.12376 0.00005 -0.01822 -0.01686 -0.03508 3.12435 D31 -1.01748 0.00010 0.00195 -0.00028 0.00168 -1.01580 D32 1.12317 0.00001 0.00332 -0.00245 0.00087 1.12404 D33 -2.98543 0.00008 0.00187 -0.00153 0.00035 -2.98509 D34 3.10753 0.00011 0.00160 0.00058 0.00218 3.10971 D35 -1.03500 0.00003 0.00296 -0.00159 0.00137 -1.03364 D36 1.13958 0.00010 0.00152 -0.00068 0.00084 1.14042 D37 1.09926 -0.00013 -0.00107 0.00048 -0.00060 1.09866 D38 -3.04327 -0.00022 0.00029 -0.00169 -0.00140 -3.04468 D39 -0.86869 -0.00015 -0.00116 -0.00077 -0.00193 -0.87063 D40 -1.12206 -0.00010 0.00131 0.00067 0.00198 -1.12008 D41 3.05411 -0.00003 0.00136 0.00129 0.00265 3.05676 D42 0.96088 -0.00006 0.00134 0.00095 0.00229 0.96317 D43 1.01895 -0.00008 0.00312 -0.00161 0.00151 1.02046 D44 -1.08806 -0.00001 0.00317 -0.00099 0.00218 -1.08588 D45 3.10189 -0.00004 0.00315 -0.00133 0.00182 3.10371 D46 3.00417 0.00008 0.00327 0.00017 0.00344 3.00761 D47 0.89716 0.00015 0.00332 0.00079 0.00411 0.90127 D48 -1.19608 0.00012 0.00330 0.00045 0.00375 -1.19233 D49 -1.23271 0.00008 0.00013 0.00155 0.00169 -1.23102 D50 3.02195 0.00000 -0.00078 0.00152 0.00075 3.02269 D51 0.97908 -0.00005 -0.00115 0.00085 -0.00030 0.97878 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.077869 0.001800 NO RMS Displacement 0.011222 0.001200 NO Predicted change in Energy=-3.846542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.088947 -0.639002 -0.387109 2 6 0 2.125977 -0.833072 -0.858290 3 1 0 2.087040 -0.304518 -1.808819 4 1 0 2.042898 -1.902367 -1.049177 5 6 0 0.990682 -0.387722 0.049129 6 6 0 -0.352550 -0.519685 -0.665832 7 1 0 -0.349515 0.178916 -1.506762 8 1 0 -0.392255 -1.523659 -1.091366 9 6 0 -1.634484 -0.324425 0.145682 10 1 0 -1.653071 -1.043610 0.966108 11 6 0 -1.813819 1.076271 0.706955 12 1 0 -1.038177 1.323551 1.429957 13 1 0 -2.784641 1.153584 1.194002 14 1 0 -1.760398 1.819653 -0.092127 15 6 0 1.041946 -1.086036 1.396195 16 1 0 2.040251 -1.013703 1.825379 17 1 0 0.795522 -2.139699 1.270126 18 1 0 0.334600 -0.649786 2.099401 19 8 0 1.236172 1.032223 0.403730 20 8 0 1.255870 1.825228 -0.621085 21 8 0 -2.747925 -0.693794 -0.658112 22 1 0 -2.857596 -0.034815 -1.345802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089489 0.000000 3 H 1.771146 1.088298 0.000000 4 H 1.768797 1.089373 1.769782 0.000000 5 C 2.157814 1.520079 2.158911 2.146530 0.000000 6 C 3.454826 2.505663 2.702650 2.792299 1.527369 7 H 3.707510 2.751853 2.502348 3.203867 2.130259 8 H 3.660240 2.621588 2.854461 2.464786 2.122168 9 C 4.763782 3.925270 4.203595 4.176210 2.627703 10 H 4.947892 4.201661 4.715391 4.296397 2.874103 11 C 5.308131 4.649470 4.842768 5.179822 3.231290 12 H 4.917977 4.460825 4.786153 5.103497 2.991890 13 H 6.341318 5.680921 5.905613 6.138064 4.235495 14 H 5.445011 4.767375 4.718254 5.406889 3.529999 15 C 2.751404 2.514322 3.460507 2.765529 1.518176 16 H 2.476947 2.691106 3.703043 3.008787 2.156040 17 H 3.202860 2.829759 3.809962 2.644133 2.144375 18 H 3.710698 3.462739 4.297028 3.794837 2.168579 19 O 2.617478 2.421522 2.721438 3.372472 1.483998 20 O 3.080153 2.807117 2.576310 3.833750 2.327371 21 O 5.843416 4.879998 4.985233 4.956366 3.817204 22 H 6.053553 5.070589 4.973585 5.252674 4.108481 6 7 8 9 10 6 C 0.000000 7 H 1.093260 0.000000 8 H 1.091155 1.753038 0.000000 9 C 1.529718 2.152922 2.124049 0.000000 10 H 2.151530 3.051052 2.460346 1.091178 0.000000 11 C 2.562602 2.801781 3.466185 1.519585 2.141703 12 H 2.874010 3.226262 3.857576 2.172733 2.489318 13 H 3.489108 3.764830 4.256060 2.146240 2.481944 14 H 2.789924 2.585305 3.748070 2.160898 3.054448 15 C 2.552906 3.458819 2.904549 3.050756 2.729450 16 H 3.489367 4.270420 3.832040 4.098800 3.792080 17 H 2.773165 3.794495 2.714215 3.234891 2.699898 18 H 2.852300 3.762868 3.387177 2.792879 2.321700 19 O 2.465039 2.625360 3.379292 3.185553 3.601816 20 O 2.843876 2.464148 3.761983 3.682809 4.383075 21 O 2.401706 2.689647 2.534870 1.422065 1.989765 22 H 2.640590 2.522312 2.891246 1.950488 2.795259 11 12 13 14 15 11 C 0.000000 12 H 1.088807 0.000000 13 H 1.088892 1.770508 0.000000 14 H 1.092704 1.756262 1.773935 0.000000 15 C 3.647742 3.183420 4.438417 4.302472 0.000000 16 H 4.524679 3.885336 5.326852 5.113674 1.089055 17 H 4.179508 3.922002 4.865087 4.905601 1.089415 18 H 3.087699 2.495343 3.715045 3.910236 1.088646 19 O 3.065344 2.512106 4.099536 3.137731 2.347281 20 O 3.427480 3.117868 4.480108 3.062303 3.548328 21 O 2.422621 3.369414 2.616196 2.759160 4.328644 22 H 2.556911 3.586123 2.805034 2.492909 4.881603 16 17 18 19 20 16 H 0.000000 17 H 1.767914 0.000000 18 H 1.765437 1.766348 0.000000 19 O 2.617907 3.317514 2.552898 0.000000 20 O 3.828833 4.416926 3.791501 1.295952 0.000000 21 O 5.403396 4.285412 4.136155 4.469863 4.730456 22 H 5.916376 4.961742 4.736848 4.578031 4.572261 21 22 21 O 0.000000 22 H 0.958749 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091269 -0.654673 -0.370360 2 6 0 2.128877 -0.838851 -0.846663 3 1 0 2.096371 -0.301443 -1.792458 4 1 0 2.040309 -1.905863 -1.047596 5 6 0 0.992951 -0.395205 0.060801 6 6 0 -0.348469 -0.512853 -0.660037 7 1 0 -0.338412 0.193351 -1.494538 8 1 0 -0.392453 -1.512661 -1.094855 9 6 0 -1.632132 -0.317558 0.148730 10 1 0 -1.657787 -1.044067 0.962486 11 6 0 -1.805377 1.078984 0.722137 12 1 0 -1.030896 1.315163 1.450079 13 1 0 -2.777462 1.157489 1.206465 14 1 0 -1.744825 1.829292 -0.069932 15 6 0 1.035394 -1.106047 1.401607 16 1 0 2.032567 -1.043422 1.834927 17 1 0 0.783344 -2.157070 1.265060 18 1 0 0.328081 -0.672124 2.106284 19 8 0 1.245369 1.020002 0.429209 20 8 0 1.273286 1.822182 -0.588247 21 8 0 -2.744821 -0.673123 -0.662299 22 1 0 -2.848241 -0.007280 -1.344323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2705677 1.1145243 0.9915771 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4158950043 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4001131831 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000847 0.002075 0.004534 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049929598 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023115 0.000026514 0.000055857 2 6 -0.000077188 -0.000167568 -0.000067966 3 1 -0.000003823 0.000006210 0.000035266 4 1 -0.000019559 -0.000051176 0.000009149 5 6 0.000238715 0.000303476 0.000050001 6 6 0.000077469 0.000105080 -0.000013065 7 1 0.000021398 0.000094097 -0.000074005 8 1 0.000018124 -0.000048690 -0.000006039 9 6 -0.000202615 -0.000066624 -0.000101399 10 1 -0.000050129 0.000001997 -0.000003173 11 6 0.000031589 0.000012243 -0.000002588 12 1 0.000014120 -0.000051353 0.000017616 13 1 -0.000077584 -0.000006798 0.000007670 14 1 -0.000016651 0.000014470 -0.000027679 15 6 -0.000035442 -0.000009098 -0.000090027 16 1 0.000043240 0.000025238 0.000000340 17 1 -0.000023294 -0.000048200 -0.000028352 18 1 -0.000027190 0.000061106 0.000022870 19 8 0.000014663 -0.000451695 0.000450950 20 8 -0.000120420 0.000236738 -0.000438365 21 8 0.000123405 -0.000092032 0.000270688 22 1 0.000048057 0.000106065 -0.000067750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451695 RMS 0.000129670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489157 RMS 0.000076898 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= -3.70D-05 DEPred=-3.85D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 4.2426D-01 2.1258D-01 Trust test= 9.63D-01 RLast= 7.09D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00235 0.00343 0.00373 0.00389 0.00425 Eigenvalues --- 0.00782 0.01191 0.03140 0.03763 0.03949 Eigenvalues --- 0.04633 0.04865 0.05522 0.05549 0.05606 Eigenvalues --- 0.05678 0.05725 0.05728 0.06040 0.07479 Eigenvalues --- 0.07791 0.09228 0.12798 0.15760 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16102 0.16884 0.17324 Eigenvalues --- 0.17905 0.20906 0.23506 0.25933 0.26860 Eigenvalues --- 0.28584 0.29466 0.29635 0.30314 0.33303 Eigenvalues --- 0.33847 0.33933 0.34050 0.34184 0.34189 Eigenvalues --- 0.34207 0.34226 0.34246 0.34294 0.34355 Eigenvalues --- 0.34545 0.36257 0.38884 0.51973 0.56383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.67343717D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63666 0.17750 0.18769 -0.00185 Iteration 1 RMS(Cart)= 0.00695091 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 0.00005 -0.00025 0.00052 0.00028 2.05911 R2 2.05658 -0.00003 -0.00037 0.00055 0.00018 2.05677 R3 2.05862 0.00005 -0.00023 0.00052 0.00029 2.05891 R4 2.87253 -0.00002 -0.00118 0.00159 0.00042 2.87295 R5 2.88631 0.00001 -0.00058 0.00063 0.00004 2.88635 R6 2.86894 -0.00010 -0.00071 0.00068 -0.00002 2.86891 R7 2.80435 -0.00022 0.00083 -0.00133 -0.00050 2.80385 R8 2.06596 0.00012 -0.00033 0.00079 0.00046 2.06642 R9 2.06198 0.00005 -0.00023 0.00051 0.00028 2.06227 R10 2.89075 0.00015 -0.00057 0.00111 0.00054 2.89129 R11 2.06203 0.00000 -0.00040 0.00060 0.00021 2.06223 R12 2.87160 -0.00003 -0.00090 0.00113 0.00022 2.87182 R13 2.68731 -0.00025 0.00044 -0.00076 -0.00031 2.68700 R14 2.05755 0.00001 -0.00033 0.00058 0.00025 2.05780 R15 2.05771 0.00007 -0.00026 0.00060 0.00035 2.05805 R16 2.06491 0.00003 -0.00028 0.00053 0.00026 2.06517 R17 2.05802 0.00004 -0.00028 0.00057 0.00029 2.05830 R18 2.05870 0.00006 -0.00019 0.00047 0.00028 2.05898 R19 2.05724 0.00006 -0.00029 0.00063 0.00034 2.05758 R20 2.44899 0.00049 0.00060 0.00025 0.00085 2.44984 R21 1.81177 0.00012 -0.00045 0.00099 0.00054 1.81231 A1 1.89953 0.00003 0.00027 -0.00032 -0.00005 1.89948 A2 1.89445 0.00003 0.00016 -0.00008 0.00007 1.89453 A3 1.92813 -0.00006 -0.00003 -0.00035 -0.00038 1.92775 A4 1.89752 0.00003 0.00022 -0.00008 0.00014 1.89766 A5 1.93090 -0.00001 -0.00021 0.00029 0.00008 1.93099 A6 1.91264 -0.00002 -0.00039 0.00053 0.00014 1.91278 A7 1.93059 -0.00003 0.00010 -0.00026 -0.00017 1.93042 A8 1.94948 -0.00005 -0.00009 0.00013 0.00004 1.94951 A9 1.87489 0.00010 0.00011 0.00074 0.00085 1.87573 A10 1.98810 0.00004 0.00030 -0.00064 -0.00034 1.98776 A11 1.91772 -0.00006 -0.00020 -0.00015 -0.00035 1.91737 A12 1.79519 0.00000 -0.00027 0.00032 0.00005 1.79524 A13 1.87802 -0.00005 -0.00010 0.00027 0.00017 1.87818 A14 1.86926 -0.00004 -0.00010 -0.00032 -0.00042 1.86884 A15 2.06876 0.00010 0.00019 -0.00035 -0.00016 2.06860 A16 1.86302 0.00003 0.00027 -0.00010 0.00017 1.86318 A17 1.90585 0.00002 0.00035 0.00029 0.00063 1.90648 A18 1.86904 -0.00006 -0.00060 0.00021 -0.00038 1.86865 A19 1.90605 0.00001 0.00034 -0.00012 0.00021 1.90627 A20 1.99600 0.00006 0.00052 -0.00048 0.00004 1.99604 A21 1.89984 -0.00001 -0.00027 0.00026 -0.00001 1.89983 A22 1.90477 -0.00003 0.00020 -0.00037 -0.00017 1.90461 A23 1.81363 -0.00001 -0.00040 0.00019 -0.00021 1.81341 A24 1.93455 -0.00002 -0.00047 0.00058 0.00012 1.93467 A25 1.95038 -0.00006 -0.00033 0.00006 -0.00027 1.95011 A26 1.91333 -0.00002 0.00009 -0.00031 -0.00022 1.91311 A27 1.92966 0.00001 -0.00030 0.00054 0.00024 1.92990 A28 1.89863 0.00004 0.00030 -0.00023 0.00007 1.89871 A29 1.87157 0.00004 0.00025 -0.00003 0.00023 1.87180 A30 1.89904 0.00000 0.00001 -0.00004 -0.00003 1.89901 A31 1.92845 -0.00003 -0.00022 0.00018 -0.00005 1.92840 A32 1.91193 -0.00002 0.00017 -0.00033 -0.00017 1.91177 A33 1.94645 -0.00004 -0.00037 0.00027 -0.00010 1.94635 A34 1.89356 0.00003 0.00013 0.00004 0.00018 1.89374 A35 1.89065 0.00002 0.00017 -0.00018 -0.00001 1.89064 A36 1.89163 0.00003 0.00014 0.00002 0.00016 1.89178 A37 1.98128 -0.00025 -0.00044 -0.00078 -0.00122 1.98007 A38 1.89280 -0.00012 -0.00117 0.00082 -0.00035 1.89245 D1 3.03638 0.00000 0.00052 0.00015 0.00067 3.03705 D2 -1.01272 -0.00002 0.00093 -0.00081 0.00012 -1.01260 D3 0.94340 0.00002 0.00063 0.00004 0.00067 0.94407 D4 0.93179 0.00001 0.00033 0.00059 0.00092 0.93271 D5 -3.11732 -0.00001 0.00075 -0.00038 0.00037 -3.11694 D6 -1.16120 0.00003 0.00045 0.00048 0.00093 -1.16027 D7 -1.16027 -0.00001 0.00044 0.00017 0.00061 -1.15966 D8 1.07381 -0.00002 0.00086 -0.00080 0.00006 1.07387 D9 3.02993 0.00001 0.00056 0.00006 0.00061 3.03054 D10 -1.13017 -0.00006 -0.00247 -0.00721 -0.00969 -1.13986 D11 0.86727 -0.00008 -0.00226 -0.00736 -0.00961 0.85765 D12 2.98162 -0.00012 -0.00300 -0.00758 -0.01058 2.97104 D13 2.94018 0.00000 -0.00268 -0.00665 -0.00933 2.93085 D14 -1.34557 -0.00001 -0.00247 -0.00679 -0.00926 -1.35483 D15 0.76878 -0.00006 -0.00321 -0.00701 -0.01022 0.75856 D16 0.93692 0.00002 -0.00240 -0.00656 -0.00896 0.92796 D17 2.93436 0.00000 -0.00218 -0.00671 -0.00889 2.92547 D18 -1.23448 -0.00004 -0.00293 -0.00693 -0.00985 -1.24433 D19 0.87284 0.00005 -0.00118 0.00153 0.00035 0.87319 D20 -1.21234 0.00004 -0.00132 0.00157 0.00026 -1.21208 D21 2.97676 0.00004 -0.00136 0.00160 0.00024 2.97699 D22 3.07580 0.00000 -0.00087 0.00075 -0.00012 3.07568 D23 0.99061 -0.00001 -0.00100 0.00079 -0.00021 0.99040 D24 -1.10347 -0.00001 -0.00105 0.00082 -0.00023 -1.10370 D25 -1.13289 -0.00005 -0.00113 0.00045 -0.00068 -1.13357 D26 3.06511 -0.00006 -0.00126 0.00049 -0.00077 3.06434 D27 0.97103 -0.00006 -0.00131 0.00051 -0.00079 0.97023 D28 1.06533 0.00009 0.00508 0.00835 0.01343 1.07875 D29 -1.03583 0.00009 0.00501 0.00831 0.01332 -1.02251 D30 3.12435 0.00007 0.00490 0.00895 0.01386 3.13820 D31 -1.01580 0.00001 0.00026 0.00018 0.00044 -1.01536 D32 1.12404 0.00002 0.00115 -0.00073 0.00042 1.12446 D33 -2.98509 0.00002 0.00071 -0.00012 0.00059 -2.98450 D34 3.10971 -0.00002 -0.00005 -0.00017 -0.00022 3.10949 D35 -1.03364 0.00000 0.00084 -0.00108 -0.00025 -1.03388 D36 1.14042 0.00000 0.00039 -0.00047 -0.00007 1.14034 D37 1.09866 -0.00002 -0.00023 -0.00031 -0.00053 1.09813 D38 -3.04468 -0.00001 0.00066 -0.00122 -0.00056 -3.04524 D39 -0.87063 -0.00001 0.00022 -0.00060 -0.00039 -0.87101 D40 -1.12008 -0.00002 -0.00011 -0.00068 -0.00080 -1.12088 D41 3.05676 -0.00001 -0.00033 -0.00023 -0.00056 3.05620 D42 0.96317 -0.00001 -0.00021 -0.00032 -0.00053 0.96264 D43 1.02046 0.00001 0.00085 -0.00146 -0.00062 1.01984 D44 -1.08588 0.00002 0.00063 -0.00101 -0.00038 -1.08626 D45 3.10371 0.00003 0.00075 -0.00110 -0.00035 3.10336 D46 3.00761 -0.00003 0.00022 -0.00112 -0.00090 3.00671 D47 0.90127 -0.00002 0.00000 -0.00067 -0.00067 0.90060 D48 -1.19233 -0.00002 0.00012 -0.00076 -0.00064 -1.19297 D49 -1.23102 -0.00001 -0.00055 0.00120 0.00065 -1.23037 D50 3.02269 -0.00001 -0.00061 0.00113 0.00052 3.02321 D51 0.97878 0.00004 -0.00040 0.00118 0.00078 0.97956 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.022288 0.001800 NO RMS Displacement 0.006947 0.001200 NO Predicted change in Energy=-5.092872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.090140 -0.646810 -0.385708 2 6 0 2.126942 -0.838662 -0.857669 3 1 0 2.091402 -0.312908 -1.809993 4 1 0 2.039813 -1.908391 -1.045180 5 6 0 0.992368 -0.385590 0.047194 6 6 0 -0.350635 -0.515378 -0.668645 7 1 0 -0.348227 0.187274 -1.506514 8 1 0 -0.388997 -1.517627 -1.098730 9 6 0 -1.633013 -0.326161 0.144135 10 1 0 -1.650641 -1.049547 0.961026 11 6 0 -1.814444 1.071457 0.712681 12 1 0 -1.039354 1.315652 1.437524 13 1 0 -2.785784 1.144730 1.199728 14 1 0 -1.761723 1.819349 -0.082415 15 6 0 1.039388 -1.079496 1.396676 16 1 0 2.037592 -1.009407 1.826849 17 1 0 0.789027 -2.132751 1.273707 18 1 0 0.332764 -0.637992 2.097604 19 8 0 1.241731 1.034533 0.397235 20 8 0 1.248983 1.825439 -0.629932 21 8 0 -2.745828 -0.693233 -0.661284 22 1 0 -2.856032 -0.030948 -1.346105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089635 0.000000 3 H 1.771314 1.088394 0.000000 4 H 1.769088 1.089528 1.770076 0.000000 5 C 2.157843 1.520299 2.159237 2.146938 0.000000 6 C 3.454888 2.505719 2.703186 2.792222 1.527392 7 H 3.711370 2.756810 2.508799 3.210510 2.130581 8 H 3.656653 2.617069 2.847740 2.460626 2.121985 9 C 4.763583 3.924733 4.205956 4.172238 2.627843 10 H 4.944784 4.197887 4.714242 4.287415 2.874269 11 C 5.311670 4.652856 4.851390 5.179272 3.231726 12 H 4.922209 4.464796 4.795853 5.102895 2.992513 13 H 6.344265 5.683449 5.913550 6.135759 4.236112 14 H 5.451100 4.773652 4.730499 5.410604 3.530378 15 C 2.751307 2.514527 3.460798 2.765967 1.518162 16 H 2.476841 2.691426 3.703327 3.009439 2.156110 17 H 3.202624 2.829743 3.810147 2.644246 2.144354 18 H 3.710800 3.463088 4.297418 3.795394 2.168631 19 O 2.618497 2.422239 2.722020 3.373173 1.483732 20 O 3.092171 2.814269 2.583552 3.839183 2.326586 21 O 5.842655 4.878894 4.986279 4.952408 3.817159 22 H 6.054635 5.071587 4.977127 5.252108 4.108191 6 7 8 9 10 6 C 0.000000 7 H 1.093503 0.000000 8 H 1.091305 1.753464 0.000000 9 C 1.530003 2.153818 2.124118 0.000000 10 H 2.152018 3.052009 2.460374 1.091287 0.000000 11 C 2.562976 2.802926 3.466477 1.519704 2.141766 12 H 2.874535 3.227731 3.857851 2.172749 2.488953 13 H 3.489517 3.765920 4.256247 2.146318 2.482011 14 H 2.790302 2.586445 3.748690 2.161274 3.054778 15 C 2.552635 3.458134 2.908486 3.045998 2.725243 16 H 3.489295 4.270302 3.834792 4.095326 3.788710 17 H 2.772626 3.795457 2.719296 3.225830 2.687579 18 H 2.852052 3.759585 3.392822 2.788828 2.322732 19 O 2.464539 2.621083 3.377974 3.190565 3.609303 20 O 2.835437 2.450114 3.752178 3.678922 4.382295 21 O 2.401799 2.690390 2.534884 1.421900 1.989544 22 H 2.640197 2.522387 2.890964 1.950318 2.795239 11 12 13 14 15 11 C 0.000000 12 H 1.088941 0.000000 13 H 1.089075 1.770813 0.000000 14 H 1.092840 1.756628 1.774176 0.000000 15 C 3.638517 3.171683 4.429211 4.293860 0.000000 16 H 4.517693 3.876218 5.319637 5.107048 1.089207 17 H 4.166505 3.906571 4.850426 4.895353 1.089564 18 H 3.074204 2.476921 3.702651 3.895880 1.088826 19 O 3.072633 2.522811 4.108164 3.141136 2.347114 20 O 3.428656 3.125818 4.482227 3.060092 3.548199 21 O 2.422682 3.369373 2.615927 2.759823 4.325768 22 H 2.557108 3.586396 2.805070 2.493596 4.878176 16 17 18 19 20 16 H 0.000000 17 H 1.768272 0.000000 18 H 1.765700 1.766716 0.000000 19 O 2.618183 3.317354 2.552414 0.000000 20 O 3.833279 4.416183 3.787796 1.296402 0.000000 21 O 5.401100 4.279206 4.134277 4.472837 4.722628 22 H 5.913761 4.956556 4.732447 4.578880 4.561822 21 22 21 O 0.000000 22 H 0.959034 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.092600 -0.662205 -0.364554 2 6 0 2.130527 -0.843851 -0.842806 3 1 0 2.102364 -0.308429 -1.789977 4 1 0 2.038225 -1.911143 -1.041403 5 6 0 0.994358 -0.393375 0.061350 6 6 0 -0.346031 -0.508365 -0.661880 7 1 0 -0.335779 0.202585 -1.492659 8 1 0 -0.388065 -1.506039 -1.102138 9 6 0 -1.631067 -0.319966 0.146884 10 1 0 -1.656559 -1.051352 0.956410 11 6 0 -1.807227 1.072922 0.728546 12 1 0 -1.034131 1.305456 1.459328 13 1 0 -2.780380 1.146863 1.211858 14 1 0 -1.746605 1.828396 -0.058781 15 6 0 1.031215 -1.100965 1.404025 16 1 0 2.027798 -1.040856 1.839433 17 1 0 0.775479 -2.151498 1.269385 18 1 0 0.323862 -0.662458 2.106098 19 8 0 1.250117 1.021743 0.426713 20 8 0 1.266587 1.822802 -0.592448 21 8 0 -2.742200 -0.672642 -0.667241 22 1 0 -2.845492 -0.002941 -1.345901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2694950 1.1144173 0.9925689 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4197236342 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4039322708 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 0.000314 -0.000246 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) = -462.049931007 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.000031280 0.000001043 -0.000010925 2 6 0.000015274 0.000009817 0.000071411 3 1 -0.000040279 -0.000002113 0.000052618 4 1 -0.000016047 0.000071148 0.000030819 5 6 -0.000062280 0.000151756 0.000096166 6 6 -0.000048941 -0.000103697 -0.000071827 7 1 -0.000001026 -0.000089883 0.000091706 8 1 -0.000034398 0.000054214 0.000018992 9 6 -0.000077542 -0.000030301 -0.000111462 10 1 -0.000004972 0.000053726 -0.000062167 11 6 0.000010112 0.000021660 -0.000030434 12 1 -0.000036372 -0.000008817 -0.000035980 13 1 0.000046707 0.000004617 -0.000016057 14 1 -0.000012528 -0.000061903 0.000042653 15 6 0.000063653 -0.000077533 -0.000004058 16 1 -0.000040254 -0.000004609 -0.000025000 17 1 0.000026064 0.000037647 0.000012825 18 1 0.000073868 -0.000030128 -0.000062541 19 8 -0.000016749 -0.000199708 -0.000066302 20 8 0.000099440 0.000163477 -0.000037416 21 8 0.000033622 0.000153647 0.000001606 22 1 0.000053926 -0.000114058 0.000115372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199708 RMS 0.000066589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303561 RMS 0.000057223 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.41D-06 DEPred=-5.09D-06 R= 2.77D-01 Trust test= 2.77D-01 RLast= 3.74D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00233 0.00370 0.00379 0.00399 0.00604 Eigenvalues --- 0.00843 0.01183 0.03242 0.03714 0.03904 Eigenvalues --- 0.04644 0.04885 0.05520 0.05550 0.05603 Eigenvalues --- 0.05679 0.05727 0.05734 0.06061 0.07766 Eigenvalues --- 0.07974 0.09251 0.12794 0.15719 0.15930 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16062 0.16095 0.16890 0.17375 Eigenvalues --- 0.17920 0.20719 0.23525 0.25956 0.26944 Eigenvalues --- 0.28809 0.29468 0.29637 0.30685 0.33731 Eigenvalues --- 0.33854 0.33990 0.34042 0.34187 0.34190 Eigenvalues --- 0.34206 0.34240 0.34261 0.34345 0.34443 Eigenvalues --- 0.34797 0.36653 0.38820 0.51059 0.56679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.92381779D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55021 0.38004 0.03897 0.02458 0.00621 Iteration 1 RMS(Cart)= 0.00349427 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00003 -0.00018 0.00010 -0.00008 2.05903 R2 2.05677 -0.00005 -0.00016 0.00002 -0.00013 2.05663 R3 2.05891 -0.00007 -0.00018 0.00004 -0.00015 2.05876 R4 2.87295 -0.00016 -0.00039 -0.00002 -0.00042 2.87253 R5 2.88635 0.00010 -0.00008 0.00020 0.00012 2.88648 R6 2.86891 -0.00003 -0.00010 -0.00009 -0.00018 2.86873 R7 2.80385 -0.00004 0.00035 -0.00060 -0.00025 2.80360 R8 2.06642 -0.00013 -0.00028 0.00007 -0.00021 2.06622 R9 2.06227 -0.00006 -0.00018 0.00006 -0.00012 2.06215 R10 2.89129 -0.00006 -0.00032 0.00019 -0.00013 2.89116 R11 2.06223 -0.00008 -0.00017 -0.00001 -0.00018 2.06206 R12 2.87182 -0.00006 -0.00024 0.00004 -0.00020 2.87162 R13 2.68700 -0.00014 0.00019 -0.00055 -0.00036 2.68664 R14 2.05780 -0.00005 -0.00019 0.00006 -0.00013 2.05767 R15 2.05805 -0.00005 -0.00021 0.00011 -0.00010 2.05795 R16 2.06517 -0.00007 -0.00017 0.00002 -0.00016 2.06501 R17 2.05830 -0.00005 -0.00019 0.00008 -0.00011 2.05819 R18 2.05898 -0.00004 -0.00017 0.00008 -0.00009 2.05888 R19 2.05758 -0.00010 -0.00022 0.00003 -0.00019 2.05740 R20 2.44984 0.00013 -0.00034 0.00043 0.00010 2.44994 R21 1.81231 -0.00017 -0.00035 0.00010 -0.00024 1.81207 A1 1.89948 0.00003 0.00007 0.00006 0.00013 1.89961 A2 1.89453 0.00002 -0.00001 0.00015 0.00014 1.89466 A3 1.92775 0.00001 0.00018 -0.00019 0.00000 1.92774 A4 1.89766 0.00004 -0.00003 0.00017 0.00014 1.89781 A5 1.93099 -0.00006 -0.00008 -0.00019 -0.00027 1.93072 A6 1.91278 -0.00003 -0.00014 0.00000 -0.00013 1.91264 A7 1.93042 0.00000 0.00007 -0.00023 -0.00017 1.93025 A8 1.94951 -0.00007 -0.00008 -0.00051 -0.00059 1.94892 A9 1.87573 -0.00005 -0.00038 0.00020 -0.00018 1.87555 A10 1.98776 0.00004 0.00021 0.00002 0.00023 1.98800 A11 1.91737 0.00006 0.00017 0.00035 0.00053 1.91789 A12 1.79524 0.00001 -0.00003 0.00025 0.00021 1.79545 A13 1.87818 -0.00001 -0.00009 -0.00006 -0.00015 1.87803 A14 1.86884 0.00000 0.00015 0.00001 0.00015 1.86899 A15 2.06860 0.00006 0.00019 0.00004 0.00024 2.06883 A16 1.86318 0.00000 -0.00006 0.00001 -0.00005 1.86314 A17 1.90648 -0.00004 -0.00025 0.00001 -0.00024 1.90624 A18 1.86865 -0.00001 0.00005 -0.00002 0.00003 1.86868 A19 1.90627 0.00001 -0.00006 0.00017 0.00011 1.90638 A20 1.99604 -0.00005 0.00011 -0.00022 -0.00011 1.99593 A21 1.89983 0.00006 -0.00003 0.00018 0.00015 1.89998 A22 1.90461 0.00002 0.00010 -0.00006 0.00004 1.90465 A23 1.81341 -0.00001 0.00001 -0.00007 -0.00006 1.81336 A24 1.93467 -0.00002 -0.00015 0.00002 -0.00013 1.93454 A25 1.95011 0.00000 0.00009 -0.00012 -0.00003 1.95008 A26 1.91311 0.00001 0.00012 -0.00009 0.00003 1.91314 A27 1.92990 -0.00002 -0.00016 0.00006 -0.00011 1.92979 A28 1.89871 -0.00001 0.00001 0.00002 0.00003 1.89873 A29 1.87180 0.00001 -0.00007 0.00016 0.00009 1.87190 A30 1.89901 0.00000 0.00001 -0.00002 -0.00001 1.89900 A31 1.92840 -0.00001 -0.00002 -0.00010 -0.00012 1.92829 A32 1.91177 0.00002 0.00012 -0.00005 0.00007 1.91184 A33 1.94635 0.00000 -0.00001 -0.00004 -0.00005 1.94629 A34 1.89374 -0.00001 -0.00007 0.00006 -0.00001 1.89373 A35 1.89064 0.00000 0.00002 -0.00003 0.00000 1.89064 A36 1.89178 0.00000 -0.00005 0.00017 0.00012 1.89190 A37 1.98007 0.00030 0.00059 -0.00004 0.00055 1.98062 A38 1.89245 -0.00005 -0.00001 -0.00030 -0.00031 1.89214 D1 3.03705 0.00001 -0.00023 0.00011 -0.00012 3.03694 D2 -1.01260 0.00001 0.00005 -0.00045 -0.00041 -1.01301 D3 0.94407 -0.00004 -0.00024 -0.00030 -0.00055 0.94352 D4 0.93271 0.00001 -0.00038 0.00028 -0.00010 0.93261 D5 -3.11694 0.00001 -0.00011 -0.00029 -0.00039 -3.11734 D6 -1.16027 -0.00004 -0.00040 -0.00014 -0.00054 -1.16081 D7 -1.15966 0.00002 -0.00021 0.00018 -0.00003 -1.15969 D8 1.07387 0.00002 0.00006 -0.00038 -0.00032 1.07355 D9 3.03054 -0.00002 -0.00023 -0.00023 -0.00046 3.03008 D10 -1.13986 0.00001 0.00383 -0.00013 0.00369 -1.13617 D11 0.85765 0.00001 0.00378 -0.00014 0.00364 0.86129 D12 2.97104 0.00004 0.00410 -0.00014 0.00397 2.97501 D13 2.93085 0.00006 0.00371 0.00074 0.00445 2.93530 D14 -1.35483 0.00006 0.00366 0.00073 0.00440 -1.35043 D15 0.75856 0.00009 0.00399 0.00074 0.00472 0.76328 D16 0.92796 -0.00002 0.00351 0.00019 0.00370 0.93165 D17 2.92547 -0.00001 0.00346 0.00018 0.00364 2.92911 D18 -1.24433 0.00001 0.00379 0.00018 0.00397 -1.24036 D19 0.87319 -0.00002 -0.00039 0.00016 -0.00023 0.87296 D20 -1.21208 -0.00001 -0.00037 0.00018 -0.00019 -1.21227 D21 2.97699 -0.00003 -0.00037 0.00003 -0.00035 2.97664 D22 3.07568 -0.00004 -0.00019 -0.00058 -0.00076 3.07491 D23 0.99040 -0.00003 -0.00017 -0.00056 -0.00072 0.98968 D24 -1.10370 -0.00005 -0.00017 -0.00071 -0.00088 -1.10459 D25 -1.13357 0.00006 0.00011 0.00001 0.00012 -1.13345 D26 3.06434 0.00007 0.00013 0.00004 0.00016 3.06450 D27 0.97023 0.00005 0.00012 -0.00011 0.00000 0.97024 D28 1.07875 -0.00003 -0.00501 -0.00021 -0.00522 1.07353 D29 -1.02251 -0.00003 -0.00497 -0.00025 -0.00521 -1.02773 D30 3.13820 -0.00012 -0.00528 -0.00058 -0.00587 3.13234 D31 -1.01536 0.00000 -0.00021 0.00136 0.00115 -1.01421 D32 1.12446 0.00000 -0.00004 0.00125 0.00121 1.12567 D33 -2.98450 -0.00002 -0.00018 0.00125 0.00108 -2.98342 D34 3.10949 0.00001 -0.00001 0.00139 0.00138 3.11086 D35 -1.03388 0.00001 0.00016 0.00128 0.00144 -1.03244 D36 1.14034 -0.00001 0.00002 0.00128 0.00131 1.14165 D37 1.09813 0.00003 0.00016 0.00138 0.00154 1.09967 D38 -3.04524 0.00003 0.00033 0.00127 0.00160 -3.04364 D39 -0.87101 0.00001 0.00019 0.00127 0.00147 -0.86955 D40 -1.12088 0.00001 0.00025 -0.00001 0.00024 -1.12063 D41 3.05620 0.00001 0.00011 0.00011 0.00021 3.05641 D42 0.96264 0.00001 0.00012 0.00015 0.00027 0.96290 D43 1.01984 0.00001 0.00034 0.00001 0.00035 1.02019 D44 -1.08626 0.00000 0.00019 0.00013 0.00031 -1.08595 D45 3.10336 0.00001 0.00020 0.00017 0.00037 3.10373 D46 3.00671 0.00000 0.00032 -0.00009 0.00023 3.00693 D47 0.90060 -0.00001 0.00018 0.00002 0.00020 0.90079 D48 -1.19297 -0.00001 0.00019 0.00007 0.00025 -1.19271 D49 -1.23037 0.00004 -0.00042 0.00119 0.00077 -1.22960 D50 3.02321 0.00001 -0.00034 0.00095 0.00060 3.02381 D51 0.97956 -0.00001 -0.00040 0.00104 0.00065 0.98020 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.010649 0.001800 NO RMS Displacement 0.003495 0.001200 NO Predicted change in Energy=-1.558445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.089483 -0.644066 -0.386208 2 6 0 2.126263 -0.836418 -0.857825 3 1 0 2.089214 -0.309140 -1.809168 4 1 0 2.040208 -1.905882 -1.046883 5 6 0 0.991865 -0.386231 0.048326 6 6 0 -0.351358 -0.516576 -0.667138 7 1 0 -0.348590 0.184667 -1.506044 8 1 0 -0.390381 -1.519407 -1.095642 9 6 0 -1.633666 -0.325115 0.145100 10 1 0 -1.651337 -1.046055 0.964025 11 6 0 -1.815041 1.074086 0.709467 12 1 0 -1.039793 1.320472 1.433296 13 1 0 -2.786206 1.148772 1.196532 14 1 0 -1.762631 1.819451 -0.087904 15 6 0 1.041041 -1.082956 1.396168 16 1 0 2.039616 -1.012698 1.825304 17 1 0 0.791700 -2.136175 1.271265 18 1 0 0.334839 -0.643628 2.098732 19 8 0 1.240257 1.033319 0.400811 20 8 0 1.252562 1.825794 -0.625164 21 8 0 -2.746475 -0.694367 -0.658991 22 1 0 -2.856096 -0.034312 -1.345877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089594 0.000000 3 H 1.771306 1.088323 0.000000 4 H 1.769080 1.089450 1.770046 0.000000 5 C 2.157614 1.520078 2.158796 2.146589 0.000000 6 C 3.454644 2.505447 2.702527 2.791768 1.527458 7 H 3.709606 2.754577 2.505717 3.207426 2.130448 8 H 3.657727 2.618497 2.849957 2.461606 2.122110 9 C 4.763628 3.924838 4.204670 4.173368 2.628024 10 H 4.945715 4.199208 4.714378 4.290753 2.874089 11 C 5.311018 4.651914 4.847684 5.179568 3.232392 12 H 4.921476 4.463779 4.791649 5.103632 2.993094 13 H 6.343741 5.682755 5.910115 6.136619 4.236559 14 H 5.449855 4.771784 4.725502 5.409190 3.531408 15 C 2.750564 2.513757 3.460005 2.764786 1.518065 16 H 2.475660 2.690309 3.702274 3.007862 2.155897 17 H 3.202095 2.829037 3.809286 2.643031 2.144283 18 H 3.709850 3.462311 4.296672 3.794267 2.168433 19 O 2.617757 2.421793 2.721567 3.372630 1.483599 20 O 3.087327 2.811558 2.580659 3.837140 2.326931 21 O 5.842546 4.878862 4.985499 4.952835 3.817123 22 H 6.053319 5.070056 4.974561 5.250330 4.107852 6 7 8 9 10 6 C 0.000000 7 H 1.093395 0.000000 8 H 1.091242 1.753295 0.000000 9 C 1.529935 2.153503 2.124037 0.000000 10 H 2.151972 3.051732 2.460955 1.091194 0.000000 11 C 2.562735 2.801791 3.466162 1.519596 2.141634 12 H 2.874110 3.226071 3.857743 2.172577 2.488906 13 H 3.489288 3.765021 4.255963 2.146206 2.481784 14 H 2.790023 2.585180 3.747877 2.161039 3.054516 15 C 2.552801 3.458435 2.906643 3.048532 2.727088 16 H 3.489292 4.270256 3.833218 4.097421 3.790257 17 H 2.772560 3.794735 2.716609 3.229642 2.692803 18 H 2.852551 3.761324 3.390717 2.791620 2.322586 19 O 2.464939 2.623116 3.378574 3.189070 3.605874 20 O 2.839193 2.456203 3.756459 3.681037 4.382427 21 O 2.401721 2.690735 2.534273 1.421708 1.989270 22 H 2.639503 2.522140 2.889269 1.949850 2.794766 11 12 13 14 15 11 C 0.000000 12 H 1.088873 0.000000 13 H 1.089023 1.770733 0.000000 14 H 1.092756 1.756566 1.774060 0.000000 15 C 3.644392 3.179263 4.434893 4.299653 0.000000 16 H 4.523068 3.883312 5.325022 5.112584 1.089150 17 H 4.173308 3.915231 4.857765 4.900912 1.089515 18 H 3.082626 2.487992 3.710469 3.904807 1.088727 19 O 3.071121 2.519348 4.105960 3.142322 2.347135 20 O 3.428774 3.122099 4.482028 3.062691 3.548429 21 O 2.422327 3.368977 2.615665 2.759234 4.326657 22 H 2.556712 3.585833 2.805070 2.492910 4.879153 16 17 18 19 20 16 H 0.000000 17 H 1.768178 0.000000 18 H 1.765571 1.766670 0.000000 19 O 2.618079 3.317316 2.552424 0.000000 20 O 3.831616 4.416564 3.789442 1.296454 0.000000 21 O 5.401826 4.280582 4.135470 4.472372 4.727013 22 H 5.914526 4.957184 4.734835 4.579395 4.567328 21 22 21 O 0.000000 22 H 0.958907 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091688 -0.659728 -0.367290 2 6 0 2.129327 -0.842049 -0.844609 3 1 0 2.099210 -0.305593 -1.791053 4 1 0 2.037920 -1.909162 -1.044145 5 6 0 0.993815 -0.393912 0.061163 6 6 0 -0.347183 -0.509730 -0.660944 7 1 0 -0.336948 0.199387 -1.493146 8 1 0 -0.390193 -1.508223 -1.099091 9 6 0 -1.631698 -0.318562 0.147868 10 1 0 -1.656866 -1.047100 0.959843 11 6 0 -1.807366 1.076263 0.724734 12 1 0 -1.033699 1.311314 1.454004 13 1 0 -2.780079 1.151943 1.208545 14 1 0 -1.747409 1.828821 -0.065315 15 6 0 1.033458 -1.103624 1.402527 16 1 0 2.030649 -1.043192 1.836354 17 1 0 0.778600 -2.154159 1.266635 18 1 0 0.326907 -0.666891 2.106356 19 8 0 1.248891 1.020784 0.428093 20 8 0 1.269953 1.822842 -0.590264 21 8 0 -2.743293 -0.673765 -0.664192 22 1 0 -2.846305 -0.006622 -1.345229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699804 1.1144041 0.9918434 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4061605442 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.3903746197 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000160 0.000120 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049932596 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000009390 -0.000000954 -0.000008220 2 6 0.000023226 -0.000018750 -0.000025058 3 1 0.000003702 -0.000008563 0.000009660 4 1 -0.000002523 0.000020270 0.000009838 5 6 0.000023458 0.000110081 0.000026129 6 6 -0.000008200 -0.000005958 -0.000005508 7 1 0.000000841 -0.000006869 0.000014597 8 1 -0.000000695 0.000010970 0.000013574 9 6 -0.000027674 -0.000036266 -0.000027035 10 1 0.000018886 0.000012154 -0.000004874 11 6 0.000017766 0.000013883 0.000022557 12 1 -0.000004674 -0.000007200 -0.000006940 13 1 0.000012553 0.000006063 -0.000006530 14 1 -0.000005644 -0.000013414 0.000004915 15 6 -0.000006107 -0.000022718 0.000020604 16 1 -0.000012730 0.000000266 -0.000005037 17 1 0.000002575 0.000017500 0.000004692 18 1 0.000010563 -0.000000776 -0.000000988 19 8 -0.000025004 -0.000133467 0.000022388 20 8 0.000000504 0.000048824 -0.000050073 21 8 -0.000010771 0.000051021 -0.000014265 22 1 -0.000000666 -0.000036098 0.000005576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133467 RMS 0.000027818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090735 RMS 0.000014388 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.59D-06 DEPred=-1.56D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 4.2426D-01 4.8389D-02 Trust test= 1.02D+00 RLast= 1.61D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00247 0.00370 0.00381 0.00396 0.00624 Eigenvalues --- 0.00854 0.01134 0.03201 0.03587 0.03975 Eigenvalues --- 0.04657 0.04881 0.05521 0.05546 0.05605 Eigenvalues --- 0.05678 0.05726 0.05736 0.06068 0.07764 Eigenvalues --- 0.08123 0.09254 0.12815 0.15818 0.15946 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16097 0.16486 0.16892 0.17361 Eigenvalues --- 0.17921 0.19986 0.23148 0.25316 0.27014 Eigenvalues --- 0.28754 0.29467 0.29637 0.30933 0.33815 Eigenvalues --- 0.33844 0.33920 0.34049 0.34182 0.34187 Eigenvalues --- 0.34206 0.34231 0.34250 0.34320 0.34387 Eigenvalues --- 0.34559 0.37476 0.39770 0.51229 0.55013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.16339450D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88922 0.05891 0.05476 0.00137 -0.00426 Iteration 1 RMS(Cart)= 0.00106296 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 -0.00001 0.00000 -0.00001 -0.00002 2.05902 R2 2.05663 -0.00001 0.00001 -0.00003 -0.00003 2.05661 R3 2.05876 -0.00002 0.00000 -0.00006 -0.00006 2.05870 R4 2.87253 0.00002 0.00004 0.00004 0.00008 2.87261 R5 2.88648 0.00001 0.00001 0.00009 0.00009 2.88657 R6 2.86873 0.00002 0.00004 0.00003 0.00007 2.86879 R7 2.80360 -0.00009 0.00004 -0.00042 -0.00038 2.80321 R8 2.06622 -0.00002 0.00000 -0.00004 -0.00003 2.06618 R9 2.06215 -0.00002 0.00000 -0.00003 -0.00003 2.06211 R10 2.89116 -0.00001 0.00000 0.00000 0.00000 2.89116 R11 2.06206 -0.00001 0.00001 -0.00004 -0.00003 2.06203 R12 2.87162 0.00000 0.00003 0.00000 0.00003 2.87165 R13 2.68664 0.00001 0.00004 -0.00013 -0.00008 2.68656 R14 2.05767 -0.00001 0.00000 -0.00002 -0.00002 2.05765 R15 2.05795 -0.00001 -0.00001 -0.00001 -0.00002 2.05794 R16 2.06501 -0.00001 0.00001 -0.00004 -0.00004 2.06497 R17 2.05819 -0.00001 0.00000 -0.00002 -0.00002 2.05817 R18 2.05888 -0.00002 0.00000 -0.00003 -0.00004 2.05885 R19 2.05740 -0.00001 0.00000 -0.00002 -0.00002 2.05738 R20 2.44994 0.00007 -0.00008 0.00022 0.00014 2.45008 R21 1.81207 -0.00003 0.00000 -0.00004 -0.00004 1.81203 A1 1.89961 0.00000 -0.00002 0.00001 -0.00001 1.89960 A2 1.89466 0.00000 -0.00002 0.00005 0.00003 1.89469 A3 1.92774 0.00000 0.00003 -0.00003 0.00000 1.92774 A4 1.89781 0.00000 -0.00003 0.00006 0.00004 1.89785 A5 1.93072 0.00001 0.00003 -0.00002 0.00001 1.93073 A6 1.91264 -0.00001 0.00001 -0.00007 -0.00006 1.91258 A7 1.93025 0.00000 0.00002 -0.00006 -0.00004 1.93021 A8 1.94892 0.00000 0.00005 -0.00013 -0.00008 1.94884 A9 1.87555 0.00001 -0.00002 0.00008 0.00006 1.87561 A10 1.98800 0.00000 -0.00001 -0.00001 -0.00002 1.98798 A11 1.91789 0.00000 -0.00003 0.00009 0.00006 1.91795 A12 1.79545 0.00000 -0.00001 0.00006 0.00004 1.79550 A13 1.87803 0.00000 0.00001 -0.00011 -0.00010 1.87793 A14 1.86899 0.00001 0.00001 0.00008 0.00009 1.86908 A15 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A16 1.86314 0.00000 -0.00002 0.00007 0.00005 1.86319 A17 1.90624 0.00000 -0.00002 -0.00003 -0.00006 1.90619 A18 1.86868 0.00000 0.00003 0.00000 0.00003 1.86872 A19 1.90638 0.00000 -0.00003 -0.00007 -0.00011 1.90628 A20 1.99593 -0.00003 0.00001 -0.00020 -0.00020 1.99573 A21 1.89998 0.00002 -0.00001 0.00020 0.00020 1.90018 A22 1.90465 0.00000 0.00000 -0.00014 -0.00015 1.90450 A23 1.81336 0.00000 0.00002 0.00014 0.00016 1.81352 A24 1.93454 0.00001 0.00001 0.00011 0.00012 1.93466 A25 1.95008 -0.00001 0.00003 -0.00008 -0.00005 1.95003 A26 1.91314 0.00001 0.00001 0.00004 0.00005 1.91319 A27 1.92979 -0.00001 0.00000 -0.00004 -0.00004 1.92975 A28 1.89873 0.00000 -0.00002 0.00002 0.00000 1.89874 A29 1.87190 0.00001 -0.00003 0.00009 0.00006 1.87196 A30 1.89900 0.00000 0.00000 -0.00003 -0.00003 1.89897 A31 1.92829 0.00000 0.00002 -0.00005 -0.00003 1.92825 A32 1.91184 0.00000 0.00000 0.00002 0.00002 1.91185 A33 1.94629 0.00000 0.00002 0.00001 0.00003 1.94632 A34 1.89373 0.00000 -0.00001 0.00002 0.00000 1.89373 A35 1.89064 0.00000 -0.00001 -0.00004 -0.00005 1.89059 A36 1.89190 0.00000 -0.00003 0.00006 0.00003 1.89193 A37 1.98062 0.00002 0.00004 0.00009 0.00014 1.98075 A38 1.89214 0.00003 0.00008 0.00008 0.00016 1.89230 D1 3.03694 0.00000 -0.00005 -0.00016 -0.00021 3.03673 D2 -1.01301 0.00000 0.00000 -0.00033 -0.00033 -1.01334 D3 0.94352 0.00000 0.00000 -0.00028 -0.00029 0.94324 D4 0.93261 0.00000 -0.00006 -0.00014 -0.00020 0.93241 D5 -3.11734 0.00000 -0.00001 -0.00031 -0.00032 -3.11766 D6 -1.16081 0.00000 -0.00002 -0.00026 -0.00028 -1.16109 D7 -1.15969 0.00000 -0.00005 -0.00016 -0.00021 -1.15991 D8 1.07355 0.00000 0.00000 -0.00033 -0.00034 1.07321 D9 3.03008 0.00000 -0.00001 -0.00029 -0.00029 3.02978 D10 -1.13617 0.00000 0.00019 -0.00029 -0.00010 -1.13627 D11 0.86129 0.00000 0.00018 -0.00023 -0.00005 0.86124 D12 2.97501 0.00000 0.00022 -0.00016 0.00006 2.97507 D13 2.93530 0.00000 0.00011 -0.00005 0.00006 2.93535 D14 -1.35043 0.00000 0.00009 0.00002 0.00011 -1.35032 D15 0.76328 0.00000 0.00014 0.00009 0.00022 0.76351 D16 0.93165 0.00000 0.00015 -0.00017 -0.00002 0.93163 D17 2.92911 0.00000 0.00014 -0.00011 0.00003 2.92914 D18 -1.24036 0.00000 0.00018 -0.00004 0.00014 -1.24021 D19 0.87296 0.00000 0.00002 -0.00028 -0.00026 0.87270 D20 -1.21227 0.00000 0.00002 -0.00028 -0.00025 -1.21253 D21 2.97664 0.00000 0.00004 -0.00036 -0.00032 2.97632 D22 3.07491 0.00000 0.00008 -0.00049 -0.00040 3.07451 D23 0.98968 0.00000 0.00009 -0.00048 -0.00040 0.98928 D24 -1.10459 0.00000 0.00010 -0.00057 -0.00047 -1.10505 D25 -1.13345 0.00000 0.00003 -0.00035 -0.00032 -1.13377 D26 3.06450 0.00000 0.00003 -0.00034 -0.00031 3.06419 D27 0.97024 -0.00001 0.00005 -0.00043 -0.00038 0.96986 D28 1.07353 0.00000 -0.00003 -0.00024 -0.00027 1.07326 D29 -1.02773 0.00000 -0.00002 -0.00026 -0.00028 -1.02801 D30 3.13234 0.00000 0.00001 -0.00033 -0.00032 3.13202 D31 -1.01421 0.00000 -0.00016 -0.00141 -0.00158 -1.01579 D32 1.12567 -0.00002 -0.00019 -0.00180 -0.00199 1.12368 D33 -2.98342 -0.00001 -0.00017 -0.00165 -0.00182 -2.98524 D34 3.11086 0.00001 -0.00015 -0.00124 -0.00139 3.10947 D35 -1.03244 -0.00001 -0.00017 -0.00163 -0.00180 -1.03424 D36 1.14165 0.00000 -0.00015 -0.00148 -0.00163 1.14002 D37 1.09967 0.00001 -0.00013 -0.00131 -0.00144 1.09822 D38 -3.04364 -0.00001 -0.00016 -0.00170 -0.00185 -3.04549 D39 -0.86955 -0.00001 -0.00014 -0.00154 -0.00168 -0.87123 D40 -1.12063 0.00001 0.00001 0.00033 0.00033 -1.12030 D41 3.05641 0.00001 0.00000 0.00033 0.00033 3.05674 D42 0.96290 0.00001 -0.00001 0.00037 0.00036 0.96326 D43 1.02019 -0.00001 -0.00003 -0.00002 -0.00006 1.02013 D44 -1.08595 -0.00001 -0.00004 -0.00002 -0.00006 -1.08601 D45 3.10373 -0.00001 -0.00005 0.00002 -0.00003 3.10369 D46 3.00693 0.00000 0.00000 0.00013 0.00012 3.00706 D47 0.90079 0.00000 -0.00001 0.00012 0.00012 0.90091 D48 -1.19271 0.00000 -0.00002 0.00016 0.00015 -1.19257 D49 -1.22960 0.00002 -0.00012 0.00100 0.00089 -1.22871 D50 3.02381 0.00001 -0.00008 0.00093 0.00084 3.02466 D51 0.98020 0.00000 -0.00010 0.00097 0.00086 0.98107 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004048 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-1.082947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.089325 -0.643281 -0.386155 2 6 0 2.126199 -0.836339 -0.857655 3 1 0 2.088971 -0.309731 -1.809345 4 1 0 2.040531 -1.905939 -1.045939 5 6 0 0.991572 -0.385980 0.048195 6 6 0 -0.351571 -0.517101 -0.667384 7 1 0 -0.348847 0.183796 -1.506554 8 1 0 -0.390310 -1.520118 -1.095433 9 6 0 -1.634031 -0.325506 0.144581 10 1 0 -1.652276 -1.047074 0.962919 11 6 0 -1.814252 1.073323 0.710279 12 1 0 -1.038796 1.318330 1.434340 13 1 0 -2.785345 1.148407 1.197403 14 1 0 -1.761228 1.819356 -0.086401 15 6 0 1.040839 -1.082189 1.396339 16 1 0 2.039440 -1.011741 1.825350 17 1 0 0.791507 -2.135444 1.271888 18 1 0 0.334743 -0.642569 2.098811 19 8 0 1.239493 1.033599 0.400045 20 8 0 1.252046 1.825769 -0.626257 21 8 0 -2.746954 -0.693146 -0.660014 22 1 0 -2.855581 -0.032884 -1.346831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089585 0.000000 3 H 1.771281 1.088309 0.000000 4 H 1.769065 1.089420 1.770033 0.000000 5 C 2.157646 1.520121 2.158832 2.146561 0.000000 6 C 3.454675 2.505486 2.702466 2.791832 1.527507 7 H 3.709499 2.754560 2.505635 3.207536 2.130402 8 H 3.657838 2.618570 2.849831 2.461766 2.122204 9 C 4.763691 3.924889 4.204619 4.173429 2.628067 10 H 4.946295 4.199497 4.714451 4.290686 2.874664 11 C 5.309799 4.651062 4.847318 5.178770 3.231186 12 H 4.919706 4.462402 4.791138 5.101956 2.991398 13 H 6.342677 5.682054 5.909793 6.136016 4.235578 14 H 5.448147 4.770706 4.724995 5.408503 3.529806 15 C 2.750677 2.513750 3.460013 2.764538 1.518100 16 H 2.475636 2.690131 3.702199 3.007306 2.155895 17 H 3.202440 2.829139 3.809284 2.642926 2.144312 18 H 3.709822 3.462304 4.296718 3.794110 2.168475 19 O 2.617617 2.421720 2.721683 3.372450 1.483397 20 O 3.086981 2.811495 2.580795 3.837120 2.326922 21 O 5.842913 4.879261 4.985392 4.953767 3.817392 22 H 6.052883 5.069809 4.973847 5.250789 4.107476 6 7 8 9 10 6 C 0.000000 7 H 1.093376 0.000000 8 H 1.091224 1.753300 0.000000 9 C 1.529934 2.153447 2.124047 0.000000 10 H 2.151881 3.051601 2.460313 1.091178 0.000000 11 C 2.562585 2.802324 3.466142 1.519611 2.141529 12 H 2.873731 3.226772 3.857081 2.172551 2.488721 13 H 3.489212 3.765419 4.256091 2.146247 2.481726 14 H 2.789929 2.585868 3.748286 2.161010 3.054401 15 C 2.552858 3.458430 2.906699 3.048671 2.727995 16 H 3.489316 4.270224 3.833159 4.097596 3.791280 17 H 2.772443 3.794605 2.716529 3.229540 2.692970 18 H 2.852824 3.761493 3.391016 2.792062 2.324246 19 O 2.464865 2.622997 3.378488 3.188976 3.606710 20 O 2.839422 2.456391 3.756649 3.681252 4.383354 21 O 2.401854 2.690088 2.535201 1.421665 1.989345 22 H 2.639352 2.521146 2.890091 1.949904 2.794901 11 12 13 14 15 11 C 0.000000 12 H 1.088864 0.000000 13 H 1.089013 1.770719 0.000000 14 H 1.092737 1.756584 1.774018 0.000000 15 C 3.642589 3.176290 4.433375 4.297564 0.000000 16 H 4.521263 3.880420 5.323449 5.110282 1.089136 17 H 4.171519 3.912155 4.856243 4.899168 1.089495 18 H 3.080663 2.484604 3.708784 3.902476 1.088716 19 O 3.069720 2.518221 4.104665 3.139804 2.347046 20 O 3.428511 3.122741 4.481638 3.061259 3.548482 21 O 2.422406 3.369000 2.615873 2.759231 4.327507 22 H 2.557296 3.586280 2.805977 2.493408 4.879356 16 17 18 19 20 16 H 0.000000 17 H 1.768153 0.000000 18 H 1.765521 1.766666 0.000000 19 O 2.618172 3.317173 2.552238 0.000000 20 O 3.831687 4.416589 3.789476 1.296529 0.000000 21 O 5.402602 4.281726 4.136487 4.471815 4.726317 22 H 5.914569 4.957792 4.735223 4.578056 4.565788 21 22 21 O 0.000000 22 H 0.958887 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091677 -0.659058 -0.367362 2 6 0 2.129369 -0.841895 -0.844573 3 1 0 2.099037 -0.305802 -1.791199 4 1 0 2.038289 -1.909088 -1.043669 5 6 0 0.993702 -0.393823 0.061108 6 6 0 -0.347266 -0.510133 -0.661079 7 1 0 -0.337097 0.198906 -1.493325 8 1 0 -0.390062 -1.508675 -1.099087 9 6 0 -1.631876 -0.319031 0.147596 10 1 0 -1.657602 -1.048445 0.958745 11 6 0 -1.806307 1.075226 0.726249 12 1 0 -1.032388 1.308631 1.455766 13 1 0 -2.778915 1.151189 1.210203 14 1 0 -1.745750 1.828690 -0.062865 15 6 0 1.033487 -1.103452 1.402552 16 1 0 2.030733 -1.043008 1.836216 17 1 0 0.778584 -2.153973 1.266792 18 1 0 0.327102 -0.666622 2.106472 19 8 0 1.248389 1.020783 0.427838 20 8 0 1.269673 1.822861 -0.590595 21 8 0 -2.743636 -0.672312 -0.665001 22 1 0 -2.845666 -0.004747 -1.345744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2700585 1.1144039 0.9920759 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4218176213 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4060290340 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 -0.000032 0.000023 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049932639 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000006141 -0.000000983 -0.000003229 2 6 0.000003321 -0.000006144 -0.000011893 3 1 0.000002855 -0.000005510 0.000002270 4 1 -0.000000195 0.000001728 0.000002511 5 6 0.000013991 0.000038402 -0.000003512 6 6 -0.000010943 -0.000005122 -0.000004748 7 1 -0.000000309 0.000000624 0.000002473 8 1 0.000006454 0.000003155 -0.000001631 9 6 0.000014408 0.000015156 0.000007215 10 1 0.000003408 -0.000007939 -0.000002753 11 6 -0.000013266 0.000008601 0.000009893 12 1 -0.000012395 0.000004510 -0.000007252 13 1 0.000004536 0.000002644 -0.000005012 14 1 -0.000001197 -0.000000183 0.000003101 15 6 -0.000003504 -0.000009291 0.000010590 16 1 -0.000004185 -0.000000216 -0.000000758 17 1 0.000000161 0.000007154 0.000001850 18 1 0.000000359 -0.000004524 -0.000001431 19 8 0.000000527 -0.000031997 0.000006978 20 8 -0.000006345 -0.000005959 -0.000009735 21 8 0.000000195 0.000009911 0.000004909 22 1 0.000008267 -0.000014017 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038402 RMS 0.000009004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037007 RMS 0.000008367 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.29D-08 DEPred=-1.08D-07 R= 3.96D-01 Trust test= 3.96D-01 RLast= 5.59D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00351 0.00366 0.00389 0.00433 0.00641 Eigenvalues --- 0.00841 0.00929 0.03215 0.03502 0.04097 Eigenvalues --- 0.04661 0.05115 0.05524 0.05556 0.05607 Eigenvalues --- 0.05680 0.05726 0.05738 0.06075 0.07817 Eigenvalues --- 0.08180 0.09275 0.12928 0.15659 0.15907 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16073 0.16165 0.16534 0.16891 0.17374 Eigenvalues --- 0.17962 0.20110 0.22523 0.25283 0.27349 Eigenvalues --- 0.29127 0.29468 0.29775 0.31171 0.33314 Eigenvalues --- 0.33846 0.33950 0.34060 0.34167 0.34188 Eigenvalues --- 0.34207 0.34231 0.34243 0.34312 0.34470 Eigenvalues --- 0.34566 0.37426 0.40219 0.50843 0.53520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.07903136D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73505 0.38407 -0.06761 -0.05357 0.00205 Iteration 1 RMS(Cart)= 0.00071278 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00001 0.00001 -0.00003 -0.00002 2.05899 R2 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R3 2.05870 0.00000 0.00001 -0.00005 -0.00004 2.05867 R4 2.87261 0.00001 -0.00005 0.00011 0.00005 2.87267 R5 2.88657 0.00000 0.00000 0.00002 0.00001 2.88658 R6 2.86879 0.00001 -0.00004 0.00008 0.00004 2.86884 R7 2.80321 -0.00004 0.00005 -0.00033 -0.00029 2.80293 R8 2.06618 0.00000 0.00001 -0.00003 -0.00002 2.06616 R9 2.06211 0.00000 0.00001 -0.00003 -0.00002 2.06209 R10 2.89116 0.00001 0.00001 -0.00002 0.00000 2.89115 R11 2.06203 0.00000 0.00000 0.00000 -0.00001 2.06202 R12 2.87165 0.00002 -0.00002 0.00006 0.00004 2.87169 R13 2.68656 -0.00001 -0.00004 -0.00003 -0.00007 2.68648 R14 2.05765 -0.00001 0.00000 -0.00004 -0.00004 2.05762 R15 2.05794 -0.00001 0.00001 -0.00003 -0.00002 2.05791 R16 2.06497 0.00000 0.00000 -0.00003 -0.00003 2.06495 R17 2.05817 0.00000 0.00001 -0.00003 -0.00002 2.05815 R18 2.05885 -0.00001 0.00001 -0.00005 -0.00003 2.05881 R19 2.05738 0.00000 0.00000 -0.00002 -0.00002 2.05736 R20 2.45008 0.00000 0.00001 0.00004 0.00005 2.45014 R21 1.81203 -0.00001 0.00001 -0.00004 -0.00004 1.81200 A1 1.89960 0.00000 0.00002 -0.00003 -0.00001 1.89959 A2 1.89469 0.00000 0.00001 0.00000 0.00001 1.89470 A3 1.92774 0.00000 -0.00002 0.00000 -0.00001 1.92773 A4 1.89785 0.00000 0.00001 0.00000 0.00002 1.89786 A5 1.93073 0.00001 -0.00003 0.00006 0.00003 1.93076 A6 1.91258 0.00000 0.00001 -0.00004 -0.00003 1.91255 A7 1.93021 0.00000 -0.00002 -0.00004 -0.00006 1.93016 A8 1.94884 0.00000 -0.00005 0.00003 -0.00002 1.94881 A9 1.87561 0.00000 0.00001 0.00005 0.00006 1.87567 A10 1.98798 0.00000 0.00002 -0.00009 -0.00007 1.98791 A11 1.91795 0.00000 0.00003 0.00002 0.00005 1.91800 A12 1.79550 0.00000 0.00002 0.00004 0.00006 1.79555 A13 1.87793 0.00000 0.00002 0.00000 0.00002 1.87795 A14 1.86908 -0.00002 -0.00003 -0.00005 -0.00008 1.86900 A15 2.06883 0.00002 0.00003 0.00001 0.00004 2.06887 A16 1.86319 0.00000 -0.00001 0.00003 0.00002 1.86321 A17 1.90619 -0.00001 0.00002 -0.00002 0.00000 1.90618 A18 1.86872 0.00000 -0.00003 0.00003 0.00001 1.86873 A19 1.90628 -0.00001 0.00005 -0.00012 -0.00006 1.90621 A20 1.99573 0.00004 0.00004 0.00000 0.00004 1.99577 A21 1.90018 -0.00002 -0.00003 0.00002 -0.00002 1.90016 A22 1.90450 0.00000 0.00004 -0.00003 0.00001 1.90451 A23 1.81352 0.00000 -0.00006 0.00009 0.00002 1.81354 A24 1.93466 -0.00001 -0.00004 0.00005 0.00000 1.93466 A25 1.95003 0.00001 0.00000 0.00004 0.00003 1.95007 A26 1.91319 0.00000 -0.00002 0.00003 0.00001 1.91319 A27 1.92975 0.00000 0.00001 -0.00002 -0.00001 1.92973 A28 1.89874 0.00000 0.00001 -0.00001 -0.00001 1.89873 A29 1.87196 0.00000 0.00001 0.00001 0.00002 1.87198 A30 1.89897 0.00000 0.00000 -0.00004 -0.00004 1.89893 A31 1.92825 0.00000 -0.00001 0.00001 0.00000 1.92825 A32 1.91185 0.00000 0.00000 -0.00001 -0.00001 1.91184 A33 1.94632 0.00000 -0.00002 0.00004 0.00002 1.94635 A34 1.89373 0.00000 0.00001 0.00000 0.00000 1.89374 A35 1.89059 0.00000 0.00001 -0.00002 -0.00001 1.89058 A36 1.89193 0.00000 0.00001 -0.00002 -0.00001 1.89193 A37 1.98075 -0.00003 -0.00002 -0.00002 -0.00004 1.98071 A38 1.89230 0.00000 -0.00010 0.00017 0.00007 1.89237 D1 3.03673 0.00000 0.00007 -0.00020 -0.00013 3.03660 D2 -1.01334 0.00000 0.00004 -0.00032 -0.00028 -1.01362 D3 0.94324 0.00000 0.00004 -0.00024 -0.00020 0.94304 D4 0.93241 0.00000 0.00008 -0.00021 -0.00013 0.93228 D5 -3.11766 0.00000 0.00005 -0.00033 -0.00028 -3.11794 D6 -1.16109 0.00000 0.00005 -0.00025 -0.00020 -1.16128 D7 -1.15991 0.00000 0.00008 -0.00023 -0.00015 -1.16005 D8 1.07321 0.00000 0.00005 -0.00035 -0.00030 1.07291 D9 3.02978 0.00000 0.00005 -0.00027 -0.00022 3.02957 D10 -1.13627 0.00000 -0.00002 -0.00004 -0.00006 -1.13633 D11 0.86124 0.00000 -0.00004 -0.00003 -0.00007 0.86117 D12 2.97507 0.00000 -0.00007 -0.00002 -0.00010 2.97497 D13 2.93535 0.00000 0.00005 0.00002 0.00007 2.93543 D14 -1.35032 0.00000 0.00003 0.00003 0.00006 -1.35026 D15 0.76351 0.00000 0.00000 0.00004 0.00003 0.76354 D16 0.93163 0.00000 0.00000 0.00001 0.00001 0.93164 D17 2.92914 0.00000 -0.00002 0.00002 0.00000 2.92914 D18 -1.24021 0.00000 -0.00006 0.00003 -0.00003 -1.24024 D19 0.87270 0.00000 0.00005 0.00000 0.00005 0.87275 D20 -1.21253 0.00000 0.00005 0.00001 0.00006 -1.21247 D21 2.97632 0.00001 0.00005 0.00001 0.00006 2.97638 D22 3.07451 0.00000 0.00000 -0.00010 -0.00010 3.07441 D23 0.98928 0.00000 0.00000 -0.00009 -0.00009 0.98919 D24 -1.10505 0.00000 -0.00001 -0.00009 -0.00009 -1.10515 D25 -1.13377 0.00000 0.00006 -0.00009 -0.00003 -1.13380 D26 3.06419 0.00000 0.00006 -0.00008 -0.00003 3.06417 D27 0.96986 0.00000 0.00005 -0.00008 -0.00003 0.96983 D28 1.07326 0.00000 0.00022 -0.00003 0.00019 1.07346 D29 -1.02801 0.00000 0.00022 -0.00003 0.00019 -1.02782 D30 3.13202 0.00001 0.00017 0.00004 0.00021 3.13223 D31 -1.01579 0.00000 0.00057 0.00053 0.00110 -1.01469 D32 1.12368 0.00002 0.00069 0.00040 0.00109 1.12477 D33 -2.98524 0.00001 0.00064 0.00047 0.00111 -2.98413 D34 3.10947 -0.00001 0.00052 0.00053 0.00105 3.11052 D35 -1.03424 0.00001 0.00063 0.00041 0.00104 -1.03320 D36 1.14002 0.00001 0.00058 0.00048 0.00106 1.14108 D37 1.09822 0.00000 0.00054 0.00049 0.00103 1.09925 D38 -3.04549 0.00001 0.00066 0.00037 0.00102 -3.04447 D39 -0.87123 0.00001 0.00060 0.00044 0.00104 -0.87019 D40 -1.12030 -0.00001 -0.00010 0.00007 -0.00004 -1.12034 D41 3.05674 -0.00001 -0.00010 0.00004 -0.00005 3.05669 D42 0.96326 0.00000 -0.00009 0.00010 0.00000 0.96326 D43 1.02013 0.00000 0.00002 -0.00011 -0.00008 1.02005 D44 -1.08601 0.00000 0.00003 -0.00013 -0.00010 -1.08611 D45 3.10369 0.00000 0.00003 -0.00008 -0.00005 3.10365 D46 3.00706 0.00000 -0.00006 0.00001 -0.00005 3.00701 D47 0.90091 0.00000 -0.00005 -0.00001 -0.00006 0.90085 D48 -1.19257 0.00000 -0.00005 0.00004 -0.00001 -1.19258 D49 -1.22871 -0.00001 -0.00011 0.00091 0.00080 -1.22792 D50 3.02466 0.00001 -0.00013 0.00099 0.00086 3.02552 D51 0.98107 0.00002 -0.00011 0.00095 0.00084 0.98191 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002981 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-5.233290D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.089388 -0.643465 -0.386406 2 6 0 2.126181 -0.836336 -0.857788 3 1 0 2.088893 -0.309595 -1.809391 4 1 0 2.040336 -1.905883 -1.046188 5 6 0 0.991732 -0.385977 0.048332 6 6 0 -0.351491 -0.516682 -0.667189 7 1 0 -0.348743 0.184458 -1.506143 8 1 0 -0.390327 -1.519563 -1.095514 9 6 0 -1.633893 -0.325202 0.144892 10 1 0 -1.651599 -1.046321 0.963631 11 6 0 -1.814708 1.073876 0.709847 12 1 0 -1.039301 1.319682 1.433661 13 1 0 -2.785766 1.148778 1.197041 14 1 0 -1.762182 1.819468 -0.087259 15 6 0 1.040933 -1.082729 1.396225 16 1 0 2.039570 -1.012678 1.825189 17 1 0 0.791356 -2.135859 1.271372 18 1 0 0.334998 -0.643240 2.098926 19 8 0 1.239932 1.033290 0.400601 20 8 0 1.252319 1.825813 -0.625465 21 8 0 -2.746745 -0.693837 -0.659278 22 1 0 -2.855409 -0.034461 -1.346914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089572 0.000000 3 H 1.771255 1.088299 0.000000 4 H 1.769046 1.089401 1.770020 0.000000 5 C 2.157651 1.520149 2.158873 2.146546 0.000000 6 C 3.454643 2.505467 2.702403 2.791837 1.527515 7 H 3.709448 2.754566 2.505617 3.207613 2.130413 8 H 3.657704 2.618421 2.849592 2.461666 2.122142 9 C 4.763712 3.924893 4.204593 4.173390 2.628102 10 H 4.945892 4.199201 4.714201 4.290525 2.874200 11 C 5.310479 4.651559 4.847541 5.179188 3.231854 12 H 4.920636 4.463119 4.791401 5.102753 2.992241 13 H 6.343254 5.682449 5.909973 6.136309 4.236094 14 H 5.449151 4.771413 4.725402 5.408967 3.530781 15 C 2.750799 2.513772 3.460047 2.764376 1.518123 16 H 2.475800 2.690160 3.702286 3.007095 2.155907 17 H 3.202565 2.829106 3.809192 2.642712 2.144309 18 H 3.709924 3.462338 4.296791 3.793968 2.168506 19 O 2.617513 2.421670 2.721790 3.372327 1.483246 20 O 3.086957 2.811520 2.580989 3.837126 2.326784 21 O 5.842725 4.879049 4.985358 4.953271 3.817289 22 H 6.052609 5.069368 4.973501 5.249855 4.107404 6 7 8 9 10 6 C 0.000000 7 H 1.093365 0.000000 8 H 1.091211 1.753292 0.000000 9 C 1.529933 2.153435 2.124044 0.000000 10 H 2.151830 3.051563 2.460659 1.091174 0.000000 11 C 2.562636 2.801915 3.466138 1.519633 2.141552 12 H 2.873827 3.226151 3.857357 2.172580 2.488736 13 H 3.489241 3.765129 4.256052 2.146263 2.481789 14 H 2.789975 2.585401 3.748025 2.161009 3.054398 15 C 2.552828 3.458424 2.906560 3.048668 2.727304 16 H 3.489288 4.270239 3.832993 4.097603 3.790533 17 H 2.772337 3.794507 2.716310 3.229437 2.692549 18 H 2.852837 3.761530 3.390942 2.792119 2.323346 19 O 2.464795 2.622990 3.378338 3.189006 3.605931 20 O 2.839229 2.456224 3.756430 3.681104 4.382592 21 O 2.401810 2.690538 2.534725 1.421626 1.989328 22 H 2.638972 2.521241 2.888834 1.949902 2.794931 11 12 13 14 15 11 C 0.000000 12 H 1.088845 0.000000 13 H 1.089000 1.770688 0.000000 14 H 1.092724 1.756571 1.773972 0.000000 15 C 3.643727 3.178105 4.434289 4.298944 0.000000 16 H 4.522516 3.882350 5.324502 5.111929 1.089125 17 H 4.172442 3.913873 4.856971 4.900106 1.089477 18 H 3.082088 2.486833 3.709972 3.904165 1.088707 19 O 3.070522 2.518757 4.105349 3.141460 2.346999 20 O 3.428574 3.122129 4.481744 3.062175 3.548454 21 O 2.422396 3.368978 2.615850 2.759216 4.326989 22 H 2.557681 3.586579 2.806530 2.493778 4.879053 16 17 18 19 20 16 H 0.000000 17 H 1.768131 0.000000 18 H 1.765498 1.766641 0.000000 19 O 2.618178 3.317073 2.552248 0.000000 20 O 3.831775 4.416483 3.789460 1.296556 0.000000 21 O 5.402133 4.280770 4.136108 4.472125 4.726763 22 H 5.914386 4.956832 4.735306 4.578834 4.566677 21 22 21 O 0.000000 22 H 0.958868 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091685 -0.659184 -0.367552 2 6 0 2.129320 -0.841983 -0.844631 3 1 0 2.098941 -0.305988 -1.791299 4 1 0 2.038105 -1.909172 -1.043587 5 6 0 0.993785 -0.393733 0.061176 6 6 0 -0.347234 -0.509844 -0.660965 7 1 0 -0.337036 0.199233 -1.493163 8 1 0 -0.390079 -1.508356 -1.099006 9 6 0 -1.631819 -0.318705 0.147738 10 1 0 -1.657007 -1.047482 0.959471 11 6 0 -1.806904 1.075946 0.725304 12 1 0 -1.033060 1.310355 1.454550 13 1 0 -2.779496 1.151812 1.209277 14 1 0 -1.746844 1.828786 -0.064423 15 6 0 1.033483 -1.103574 1.402537 16 1 0 2.030746 -1.043389 1.836168 17 1 0 0.778375 -2.154006 1.266622 18 1 0 0.327220 -0.666730 2.106557 19 8 0 1.248690 1.020655 0.427988 20 8 0 1.269815 1.822837 -0.590400 21 8 0 -2.743478 -0.673219 -0.664392 22 1 0 -2.845547 -0.006701 -1.346128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2700582 1.1144123 0.9919456 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4171939867 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4014067759 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000015 -0.000013 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049932701 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000001644 -0.000000764 0.000001264 2 6 -0.000005729 0.000000622 0.000001787 3 1 0.000000129 -0.000000929 -0.000002855 4 1 0.000001114 -0.000009414 -0.000001695 5 6 0.000005149 -0.000004285 -0.000010121 6 6 -0.000007617 0.000002534 -0.000001201 7 1 0.000002411 0.000002731 -0.000006158 8 1 -0.000000448 -0.000005580 0.000000197 9 6 0.000032248 0.000014101 0.000018706 10 1 -0.000007024 -0.000007889 -0.000001824 11 6 -0.000007331 -0.000005780 -0.000001443 12 1 0.000004813 0.000000285 0.000001421 13 1 -0.000002200 0.000000257 -0.000000831 14 1 0.000000677 0.000004988 -0.000004833 15 6 0.000001350 0.000001703 -0.000000505 16 1 0.000003954 0.000000354 0.000001605 17 1 -0.000002302 -0.000003917 0.000001070 18 1 -0.000004764 0.000004396 0.000000354 19 8 -0.000000061 0.000020113 0.000005346 20 8 -0.000001722 -0.000007621 0.000003173 21 8 -0.000021161 -0.000010255 0.000006334 22 1 0.000006870 0.000004350 -0.000009792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032248 RMS 0.000007445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014826 RMS 0.000003683 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.19D-08 DEPred=-5.23D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00348 0.00364 0.00390 0.00444 0.00670 Eigenvalues --- 0.00692 0.00876 0.03227 0.03641 0.04082 Eigenvalues --- 0.04666 0.05131 0.05526 0.05559 0.05608 Eigenvalues --- 0.05671 0.05731 0.05738 0.06113 0.07848 Eigenvalues --- 0.08166 0.09255 0.13050 0.15865 0.15961 Eigenvalues --- 0.15992 0.16000 0.16000 0.16002 0.16054 Eigenvalues --- 0.16113 0.16179 0.16880 0.16970 0.17373 Eigenvalues --- 0.18006 0.21138 0.23204 0.26426 0.27175 Eigenvalues --- 0.29116 0.29536 0.29914 0.31146 0.33833 Eigenvalues --- 0.33935 0.34043 0.34132 0.34186 0.34194 Eigenvalues --- 0.34220 0.34241 0.34300 0.34440 0.34521 Eigenvalues --- 0.34862 0.37312 0.40209 0.51660 0.55285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95463 0.05066 0.00871 0.00195 -0.01595 Iteration 1 RMS(Cart)= 0.00012456 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00000 0.00000 0.00000 0.00000 2.05900 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.05867 0.00001 0.00000 0.00001 0.00002 2.05869 R4 2.87267 0.00000 0.00000 0.00001 0.00001 2.87268 R5 2.88658 0.00000 0.00000 0.00001 0.00001 2.88659 R6 2.86884 0.00000 0.00000 0.00002 0.00001 2.86885 R7 2.80293 0.00001 0.00000 -0.00001 -0.00001 2.80292 R8 2.06616 0.00001 0.00001 0.00001 0.00001 2.06617 R9 2.06209 0.00000 0.00000 0.00000 0.00001 2.06210 R10 2.89115 0.00000 0.00001 -0.00001 0.00000 2.89115 R11 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 R12 2.87169 0.00000 0.00000 0.00000 0.00000 2.87169 R13 2.68648 0.00001 -0.00001 0.00003 0.00003 2.68651 R14 2.05762 0.00000 0.00000 0.00000 0.00001 2.05762 R15 2.05791 0.00000 0.00001 0.00000 0.00000 2.05791 R16 2.06495 0.00001 0.00000 0.00001 0.00001 2.06496 R17 2.05815 0.00000 0.00000 0.00000 0.00001 2.05815 R18 2.05881 0.00000 0.00000 0.00000 0.00001 2.05882 R19 2.05736 0.00000 0.00000 0.00000 0.00001 2.05737 R20 2.45014 -0.00001 0.00001 0.00001 0.00002 2.45015 R21 1.81200 0.00001 0.00001 0.00000 0.00001 1.81201 A1 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A2 1.89470 0.00000 0.00000 -0.00001 -0.00001 1.89469 A3 1.92773 0.00000 -0.00001 0.00000 -0.00001 1.92772 A4 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A5 1.93076 0.00000 0.00000 0.00001 0.00001 1.93077 A6 1.91255 0.00000 0.00000 0.00001 0.00001 1.91256 A7 1.93016 0.00000 0.00000 0.00000 -0.00001 1.93015 A8 1.94881 0.00000 -0.00001 0.00000 -0.00001 1.94880 A9 1.87567 0.00000 0.00001 0.00005 0.00006 1.87573 A10 1.98791 0.00000 0.00000 -0.00004 -0.00004 1.98787 A11 1.91800 0.00000 0.00000 0.00001 0.00001 1.91801 A12 1.79555 0.00000 0.00000 -0.00001 -0.00001 1.79554 A13 1.87795 0.00000 0.00000 -0.00001 -0.00001 1.87794 A14 1.86900 0.00000 0.00000 0.00000 0.00000 1.86899 A15 2.06887 -0.00001 0.00000 -0.00002 -0.00002 2.06885 A16 1.86321 0.00000 0.00000 0.00001 0.00001 1.86322 A17 1.90618 0.00001 0.00001 0.00003 0.00003 1.90622 A18 1.86873 0.00000 -0.00001 0.00000 -0.00001 1.86872 A19 1.90621 0.00000 0.00001 0.00003 0.00004 1.90625 A20 1.99577 0.00000 0.00000 0.00003 0.00003 1.99579 A21 1.90016 0.00000 0.00000 -0.00002 -0.00002 1.90014 A22 1.90451 0.00000 0.00000 0.00005 0.00004 1.90456 A23 1.81354 0.00000 0.00000 -0.00006 -0.00006 1.81348 A24 1.93466 0.00000 0.00000 -0.00003 -0.00003 1.93463 A25 1.95007 0.00000 -0.00001 -0.00001 -0.00001 1.95005 A26 1.91319 0.00000 0.00000 0.00000 0.00000 1.91319 A27 1.92973 0.00000 0.00000 0.00000 0.00000 1.92974 A28 1.89873 0.00000 0.00000 0.00001 0.00001 1.89874 A29 1.87198 0.00000 0.00000 0.00000 0.00001 1.87199 A30 1.89893 0.00000 0.00000 -0.00001 -0.00001 1.89892 A31 1.92825 0.00000 0.00000 0.00001 0.00001 1.92826 A32 1.91184 0.00000 0.00000 0.00001 0.00001 1.91185 A33 1.94635 -0.00001 0.00000 -0.00003 -0.00003 1.94632 A34 1.89374 0.00000 0.00000 0.00000 0.00001 1.89374 A35 1.89058 0.00000 0.00000 0.00001 0.00001 1.89059 A36 1.89193 0.00000 0.00000 -0.00001 0.00000 1.89192 A37 1.98071 -0.00001 -0.00001 -0.00001 -0.00002 1.98069 A38 1.89237 -0.00001 -0.00001 -0.00002 -0.00004 1.89233 D1 3.03660 0.00000 0.00001 -0.00005 -0.00003 3.03657 D2 -1.01362 0.00000 0.00001 -0.00010 -0.00010 -1.01372 D3 0.94304 0.00000 0.00001 -0.00009 -0.00008 0.94295 D4 0.93228 0.00000 0.00002 -0.00005 -0.00003 0.93225 D5 -3.11794 0.00000 0.00001 -0.00011 -0.00010 -3.11804 D6 -1.16128 0.00000 0.00001 -0.00009 -0.00008 -1.16136 D7 -1.16005 0.00000 0.00001 -0.00006 -0.00004 -1.16010 D8 1.07291 0.00000 0.00001 -0.00011 -0.00011 1.07281 D9 3.02957 0.00000 0.00001 -0.00010 -0.00009 3.02948 D10 -1.13633 0.00000 -0.00010 0.00002 -0.00008 -1.13641 D11 0.86117 0.00000 -0.00010 0.00003 -0.00007 0.86110 D12 2.97497 0.00000 -0.00011 0.00000 -0.00010 2.97487 D13 2.93543 0.00000 -0.00009 0.00006 -0.00003 2.93539 D14 -1.35026 0.00000 -0.00009 0.00006 -0.00002 -1.35029 D15 0.76354 0.00000 -0.00010 0.00004 -0.00006 0.76349 D16 0.93164 0.00000 -0.00009 0.00009 0.00000 0.93164 D17 2.92914 0.00000 -0.00009 0.00010 0.00001 2.92914 D18 -1.24024 0.00000 -0.00010 0.00007 -0.00003 -1.24027 D19 0.87275 0.00000 0.00000 0.00000 0.00000 0.87275 D20 -1.21247 0.00000 0.00000 -0.00002 -0.00002 -1.21249 D21 2.97638 0.00000 -0.00001 0.00000 0.00000 2.97638 D22 3.07441 0.00000 -0.00001 -0.00004 -0.00005 3.07436 D23 0.98919 0.00000 -0.00001 -0.00006 -0.00007 0.98912 D24 -1.10515 0.00000 -0.00001 -0.00003 -0.00005 -1.10520 D25 -1.13380 0.00000 -0.00001 -0.00005 -0.00006 -1.13386 D26 3.06417 0.00000 -0.00001 -0.00007 -0.00008 3.06409 D27 0.96983 0.00000 -0.00001 -0.00005 -0.00006 0.96977 D28 1.07346 0.00000 0.00013 -0.00006 0.00007 1.07353 D29 -1.02782 0.00000 0.00013 -0.00009 0.00004 -1.02778 D30 3.13223 0.00000 0.00013 -0.00004 0.00008 3.13232 D31 -1.01469 0.00000 -0.00004 -0.00013 -0.00017 -1.01486 D32 1.12477 0.00000 -0.00004 -0.00003 -0.00006 1.12471 D33 -2.98413 0.00000 -0.00004 -0.00007 -0.00010 -2.98423 D34 3.11052 0.00000 -0.00004 -0.00013 -0.00017 3.11035 D35 -1.03320 0.00000 -0.00004 -0.00003 -0.00007 -1.03327 D36 1.14108 0.00000 -0.00004 -0.00006 -0.00010 1.14098 D37 1.09925 0.00000 -0.00004 -0.00015 -0.00020 1.09906 D38 -3.04447 0.00000 -0.00004 -0.00005 -0.00009 -3.04456 D39 -0.87019 0.00000 -0.00004 -0.00009 -0.00013 -0.87032 D40 -1.12034 0.00000 -0.00001 -0.00005 -0.00006 -1.12039 D41 3.05669 0.00000 0.00000 -0.00006 -0.00006 3.05662 D42 0.96326 0.00000 0.00000 -0.00005 -0.00005 0.96321 D43 1.02005 0.00000 0.00000 0.00004 0.00004 1.02009 D44 -1.08611 0.00000 0.00000 0.00003 0.00004 -1.08608 D45 3.10365 0.00000 0.00000 0.00004 0.00005 3.10369 D46 3.00701 0.00000 -0.00001 -0.00002 -0.00003 3.00698 D47 0.90085 0.00000 0.00000 -0.00003 -0.00003 0.90081 D48 -1.19258 0.00000 -0.00001 -0.00002 -0.00002 -1.19260 D49 -1.22792 0.00000 -0.00001 0.00054 0.00053 -1.22739 D50 3.02552 0.00000 -0.00002 0.00055 0.00053 3.02605 D51 0.98191 0.00001 -0.00001 0.00054 0.00053 0.98244 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.152850D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5275 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5181 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5299 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5196 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4216 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.089 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0927 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2966 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9589 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8386 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5583 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4507 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7395 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6246 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5809 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5898 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6588 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.4678 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.8989 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8935 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.8776 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5985 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0858 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.5375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7539 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2163 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.0701 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.2179 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.3491 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.8713 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.1206 -DE/DX = 0.0 ! ! A23 A(10,9,21) 103.9084 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.848 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.7305 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.6179 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5657 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7892 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.2565 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.8008 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4808 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5404 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.5175 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5031 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3224 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3995 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4865 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4247 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 173.9844 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -58.0761 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 54.032 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 53.4157 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -178.6448 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -66.5367 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -66.4661 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 61.4733 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 173.5815 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -65.107 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 49.3413 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 170.4534 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 168.1875 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -77.3642 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 43.7478 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.379 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 167.8272 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -71.0607 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 50.005 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -69.4694 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 170.5339 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 176.1508 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.6765 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -63.3202 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -64.9618 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 175.5639 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 55.5672 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.5044 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.8896 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.4638 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -58.1374 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 64.4448 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -170.978 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.2199 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -59.1979 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 65.3793 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 62.9826 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -174.4352 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -49.8579 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -64.1905 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 175.1353 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 55.1908 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 58.4446 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -62.2297 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.8259 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 172.2889 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 51.6147 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -68.3298 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.3544 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 173.3495 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 56.2591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.089388 -0.643465 -0.386406 2 6 0 2.126181 -0.836336 -0.857788 3 1 0 2.088893 -0.309595 -1.809391 4 1 0 2.040336 -1.905883 -1.046188 5 6 0 0.991732 -0.385977 0.048332 6 6 0 -0.351491 -0.516682 -0.667189 7 1 0 -0.348743 0.184458 -1.506143 8 1 0 -0.390327 -1.519563 -1.095514 9 6 0 -1.633893 -0.325202 0.144892 10 1 0 -1.651599 -1.046321 0.963631 11 6 0 -1.814708 1.073876 0.709847 12 1 0 -1.039301 1.319682 1.433661 13 1 0 -2.785766 1.148778 1.197041 14 1 0 -1.762182 1.819468 -0.087259 15 6 0 1.040933 -1.082729 1.396225 16 1 0 2.039570 -1.012678 1.825189 17 1 0 0.791356 -2.135859 1.271372 18 1 0 0.334998 -0.643240 2.098926 19 8 0 1.239932 1.033290 0.400601 20 8 0 1.252319 1.825813 -0.625465 21 8 0 -2.746745 -0.693837 -0.659278 22 1 0 -2.855409 -0.034461 -1.346914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089572 0.000000 3 H 1.771255 1.088299 0.000000 4 H 1.769046 1.089401 1.770020 0.000000 5 C 2.157651 1.520149 2.158873 2.146546 0.000000 6 C 3.454643 2.505467 2.702403 2.791837 1.527515 7 H 3.709448 2.754566 2.505617 3.207613 2.130413 8 H 3.657704 2.618421 2.849592 2.461666 2.122142 9 C 4.763712 3.924893 4.204593 4.173390 2.628102 10 H 4.945892 4.199201 4.714201 4.290525 2.874200 11 C 5.310479 4.651559 4.847541 5.179188 3.231854 12 H 4.920636 4.463119 4.791401 5.102753 2.992241 13 H 6.343254 5.682449 5.909973 6.136309 4.236094 14 H 5.449151 4.771413 4.725402 5.408967 3.530781 15 C 2.750799 2.513772 3.460047 2.764376 1.518123 16 H 2.475800 2.690160 3.702286 3.007095 2.155907 17 H 3.202565 2.829106 3.809192 2.642712 2.144309 18 H 3.709924 3.462338 4.296791 3.793968 2.168506 19 O 2.617513 2.421670 2.721790 3.372327 1.483246 20 O 3.086957 2.811520 2.580989 3.837126 2.326784 21 O 5.842725 4.879049 4.985358 4.953271 3.817289 22 H 6.052609 5.069368 4.973501 5.249855 4.107404 6 7 8 9 10 6 C 0.000000 7 H 1.093365 0.000000 8 H 1.091211 1.753292 0.000000 9 C 1.529933 2.153435 2.124044 0.000000 10 H 2.151830 3.051563 2.460659 1.091174 0.000000 11 C 2.562636 2.801915 3.466138 1.519633 2.141552 12 H 2.873827 3.226151 3.857357 2.172580 2.488736 13 H 3.489241 3.765129 4.256052 2.146263 2.481789 14 H 2.789975 2.585401 3.748025 2.161009 3.054398 15 C 2.552828 3.458424 2.906560 3.048668 2.727304 16 H 3.489288 4.270239 3.832993 4.097603 3.790533 17 H 2.772337 3.794507 2.716310 3.229437 2.692549 18 H 2.852837 3.761530 3.390942 2.792119 2.323346 19 O 2.464795 2.622990 3.378338 3.189006 3.605931 20 O 2.839229 2.456224 3.756430 3.681104 4.382592 21 O 2.401810 2.690538 2.534725 1.421626 1.989328 22 H 2.638972 2.521241 2.888834 1.949902 2.794931 11 12 13 14 15 11 C 0.000000 12 H 1.088845 0.000000 13 H 1.089000 1.770688 0.000000 14 H 1.092724 1.756571 1.773972 0.000000 15 C 3.643727 3.178105 4.434289 4.298944 0.000000 16 H 4.522516 3.882350 5.324502 5.111929 1.089125 17 H 4.172442 3.913873 4.856971 4.900106 1.089477 18 H 3.082088 2.486833 3.709972 3.904165 1.088707 19 O 3.070522 2.518757 4.105349 3.141460 2.346999 20 O 3.428574 3.122129 4.481744 3.062175 3.548454 21 O 2.422396 3.368978 2.615850 2.759216 4.326989 22 H 2.557681 3.586579 2.806530 2.493778 4.879053 16 17 18 19 20 16 H 0.000000 17 H 1.768131 0.000000 18 H 1.765498 1.766641 0.000000 19 O 2.618178 3.317073 2.552248 0.000000 20 O 3.831775 4.416483 3.789460 1.296556 0.000000 21 O 5.402133 4.280770 4.136108 4.472125 4.726763 22 H 5.914386 4.956832 4.735306 4.578834 4.566677 21 22 21 O 0.000000 22 H 0.958868 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091685 -0.659184 -0.367552 2 6 0 2.129320 -0.841983 -0.844631 3 1 0 2.098941 -0.305988 -1.791299 4 1 0 2.038105 -1.909172 -1.043587 5 6 0 0.993785 -0.393733 0.061176 6 6 0 -0.347234 -0.509844 -0.660965 7 1 0 -0.337036 0.199233 -1.493163 8 1 0 -0.390079 -1.508356 -1.099006 9 6 0 -1.631819 -0.318705 0.147738 10 1 0 -1.657007 -1.047482 0.959471 11 6 0 -1.806904 1.075946 0.725304 12 1 0 -1.033060 1.310355 1.454550 13 1 0 -2.779496 1.151812 1.209277 14 1 0 -1.746844 1.828786 -0.064423 15 6 0 1.033483 -1.103574 1.402537 16 1 0 2.030746 -1.043389 1.836168 17 1 0 0.778375 -2.154006 1.266622 18 1 0 0.327220 -0.666730 2.106557 19 8 0 1.248690 1.020655 0.427988 20 8 0 1.269815 1.822837 -0.590400 21 8 0 -2.743478 -0.673219 -0.664392 22 1 0 -2.845547 -0.006701 -1.346128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2700582 1.1144123 0.9919456 ********************************************************************** 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 -- -19.37013 -19.32060 -19.25424 -10.36844 -10.34308 Alpha occ. eigenvalues -- -10.29366 -10.29258 -10.28874 -10.27563 -1.30696 Alpha occ. eigenvalues -- -1.13134 -0.99741 -0.89784 -0.86099 -0.81179 Alpha occ. eigenvalues -- -0.79867 -0.71778 -0.67289 -0.61287 -0.60586 Alpha occ. eigenvalues -- -0.58882 -0.57681 -0.56263 -0.53300 -0.51767 Alpha occ. eigenvalues -- -0.50237 -0.49561 -0.48627 -0.48234 -0.46448 Alpha occ. eigenvalues -- -0.45660 -0.44229 -0.43368 -0.40634 -0.36904 Alpha occ. eigenvalues -- -0.36416 -0.35759 Alpha virt. eigenvalues -- 0.02865 0.03483 0.03596 0.04234 0.05055 Alpha virt. eigenvalues -- 0.05435 0.05648 0.05943 0.06684 0.07396 Alpha virt. eigenvalues -- 0.07769 0.08094 0.08729 0.10037 0.10879 Alpha virt. eigenvalues -- 0.11022 0.11406 0.11907 0.12203 0.12715 Alpha virt. eigenvalues -- 0.12849 0.13117 0.13372 0.14309 0.14374 Alpha virt. eigenvalues -- 0.14685 0.15004 0.15564 0.16084 0.16152 Alpha virt. eigenvalues -- 0.16758 0.17446 0.18302 0.18381 0.19125 Alpha virt. eigenvalues -- 0.19449 0.19972 0.20330 0.21805 0.22022 Alpha virt. eigenvalues -- 0.22437 0.22618 0.23236 0.23956 0.24166 Alpha virt. eigenvalues -- 0.24354 0.25261 0.25567 0.25804 0.26600 Alpha virt. eigenvalues -- 0.27045 0.27335 0.27989 0.28573 0.28695 Alpha virt. eigenvalues -- 0.29014 0.29364 0.29945 0.30487 0.30656 Alpha virt. eigenvalues -- 0.31373 0.32337 0.32439 0.32784 0.33625 Alpha virt. eigenvalues -- 0.33920 0.34112 0.34683 0.35232 0.35826 Alpha virt. eigenvalues -- 0.36357 0.36592 0.37182 0.37378 0.37611 Alpha virt. eigenvalues -- 0.38219 0.38673 0.38817 0.39658 0.39869 Alpha virt. eigenvalues -- 0.40441 0.41057 0.41560 0.41741 0.42153 Alpha virt. eigenvalues -- 0.42185 0.42641 0.43985 0.44356 0.44649 Alpha virt. eigenvalues -- 0.44900 0.45592 0.45830 0.46203 0.46437 Alpha virt. eigenvalues -- 0.47398 0.47858 0.48604 0.48735 0.49135 Alpha virt. eigenvalues -- 0.49364 0.50357 0.50813 0.50931 0.51815 Alpha virt. eigenvalues -- 0.52255 0.52664 0.53232 0.53581 0.54081 Alpha virt. eigenvalues -- 0.54385 0.54540 0.55311 0.55383 0.56323 Alpha virt. eigenvalues -- 0.56572 0.57150 0.57933 0.58484 0.59275 Alpha virt. eigenvalues -- 0.59397 0.60273 0.60775 0.60977 0.61700 Alpha virt. eigenvalues -- 0.61735 0.63040 0.63594 0.63874 0.64611 Alpha virt. eigenvalues -- 0.65516 0.66214 0.66769 0.67610 0.68415 Alpha virt. eigenvalues -- 0.68957 0.69242 0.69971 0.70808 0.71337 Alpha virt. eigenvalues -- 0.72018 0.72539 0.73154 0.74299 0.74493 Alpha virt. eigenvalues -- 0.75996 0.76379 0.77058 0.77438 0.77833 Alpha virt. eigenvalues -- 0.78419 0.79069 0.79610 0.80278 0.80951 Alpha virt. eigenvalues -- 0.81291 0.81445 0.82150 0.83193 0.83803 Alpha virt. eigenvalues -- 0.84414 0.85010 0.85761 0.86509 0.87437 Alpha virt. eigenvalues -- 0.87597 0.87667 0.88645 0.89325 0.89643 Alpha virt. eigenvalues -- 0.90242 0.90672 0.91009 0.91689 0.92797 Alpha virt. eigenvalues -- 0.92920 0.93672 0.94391 0.95226 0.96060 Alpha virt. eigenvalues -- 0.96160 0.96956 0.97584 0.98121 0.98567 Alpha virt. eigenvalues -- 0.98935 0.99630 1.00703 1.01323 1.01611 Alpha virt. eigenvalues -- 1.02682 1.02883 1.03716 1.04328 1.04775 Alpha virt. eigenvalues -- 1.05282 1.05970 1.06106 1.07314 1.07789 Alpha virt. eigenvalues -- 1.07943 1.09945 1.10259 1.11088 1.11471 Alpha virt. eigenvalues -- 1.11988 1.12068 1.12729 1.13753 1.14536 Alpha virt. eigenvalues -- 1.15007 1.16040 1.16382 1.16841 1.17749 Alpha virt. eigenvalues -- 1.18459 1.18503 1.19631 1.19848 1.21194 Alpha virt. eigenvalues -- 1.22297 1.22644 1.23118 1.23504 1.24120 Alpha virt. eigenvalues -- 1.25186 1.26044 1.27003 1.27940 1.28614 Alpha virt. eigenvalues -- 1.29450 1.30291 1.30817 1.32605 1.32690 Alpha virt. eigenvalues -- 1.33701 1.33890 1.34764 1.35467 1.35870 Alpha virt. eigenvalues -- 1.36177 1.37225 1.38235 1.39263 1.39759 Alpha virt. eigenvalues -- 1.40201 1.41325 1.41596 1.42580 1.43001 Alpha virt. eigenvalues -- 1.43333 1.44492 1.44794 1.45899 1.46181 Alpha virt. eigenvalues -- 1.46234 1.47558 1.48019 1.50017 1.50836 Alpha virt. eigenvalues -- 1.51406 1.52183 1.52650 1.53627 1.54167 Alpha virt. eigenvalues -- 1.55524 1.55951 1.56802 1.56990 1.58092 Alpha virt. eigenvalues -- 1.58829 1.59128 1.59665 1.60052 1.60996 Alpha virt. eigenvalues -- 1.61272 1.62131 1.63119 1.63442 1.64535 Alpha virt. eigenvalues -- 1.65201 1.65499 1.65728 1.66173 1.66742 Alpha virt. eigenvalues -- 1.67049 1.68691 1.68902 1.70550 1.71084 Alpha virt. eigenvalues -- 1.72350 1.72674 1.73501 1.74184 1.74566 Alpha virt. eigenvalues -- 1.74990 1.75919 1.76371 1.77157 1.77972 Alpha virt. eigenvalues -- 1.78406 1.78968 1.79431 1.79732 1.80410 Alpha virt. eigenvalues -- 1.81139 1.81936 1.82562 1.84694 1.85685 Alpha virt. eigenvalues -- 1.86123 1.86326 1.87310 1.88164 1.89074 Alpha virt. eigenvalues -- 1.89605 1.91365 1.92470 1.92846 1.93244 Alpha virt. eigenvalues -- 1.93403 1.95339 1.96506 1.97267 1.98215 Alpha virt. eigenvalues -- 1.98896 1.99787 2.01848 2.02544 2.02877 Alpha virt. eigenvalues -- 2.03822 2.04541 2.05368 2.05725 2.06699 Alpha virt. eigenvalues -- 2.08132 2.08519 2.09625 2.11781 2.12555 Alpha virt. eigenvalues -- 2.13113 2.14143 2.14412 2.15559 2.16886 Alpha virt. eigenvalues -- 2.17563 2.18360 2.19117 2.20467 2.20717 Alpha virt. eigenvalues -- 2.22540 2.22712 2.23198 2.24536 2.25657 Alpha virt. eigenvalues -- 2.27112 2.28248 2.28627 2.30140 2.30916 Alpha virt. eigenvalues -- 2.31813 2.33289 2.34187 2.34354 2.35511 Alpha virt. eigenvalues -- 2.36686 2.37680 2.38732 2.39955 2.40012 Alpha virt. eigenvalues -- 2.42579 2.43710 2.44486 2.45097 2.47831 Alpha virt. eigenvalues -- 2.48692 2.50706 2.51803 2.55074 2.56802 Alpha virt. eigenvalues -- 2.58232 2.58465 2.60375 2.61134 2.63352 Alpha virt. eigenvalues -- 2.65665 2.66506 2.67604 2.69666 2.71518 Alpha virt. eigenvalues -- 2.73175 2.74683 2.80066 2.80447 2.82713 Alpha virt. eigenvalues -- 2.83085 2.86459 2.86848 2.88990 2.91839 Alpha virt. eigenvalues -- 2.93461 2.96407 2.97091 2.99759 3.01027 Alpha virt. eigenvalues -- 3.01331 3.03928 3.05026 3.08046 3.09070 Alpha virt. eigenvalues -- 3.10385 3.17787 3.18080 3.19947 3.20376 Alpha virt. eigenvalues -- 3.25304 3.27210 3.27738 3.30577 3.32007 Alpha virt. eigenvalues -- 3.33219 3.33702 3.34751 3.36002 3.38145 Alpha virt. eigenvalues -- 3.39106 3.40326 3.41722 3.42977 3.44158 Alpha virt. eigenvalues -- 3.45449 3.47009 3.47556 3.48545 3.49391 Alpha virt. eigenvalues -- 3.49996 3.51235 3.52116 3.52955 3.54290 Alpha virt. eigenvalues -- 3.55557 3.56374 3.58623 3.59734 3.60203 Alpha virt. eigenvalues -- 3.61672 3.62579 3.62976 3.64010 3.66038 Alpha virt. eigenvalues -- 3.66438 3.67553 3.68406 3.68826 3.70669 Alpha virt. eigenvalues -- 3.71324 3.72850 3.73872 3.74451 3.74743 Alpha virt. eigenvalues -- 3.76015 3.78925 3.79366 3.80191 3.80657 Alpha virt. eigenvalues -- 3.82034 3.83748 3.84371 3.85101 3.86245 Alpha virt. eigenvalues -- 3.87011 3.88089 3.89702 3.90259 3.92710 Alpha virt. eigenvalues -- 3.93545 3.94695 3.94955 3.95929 3.96868 Alpha virt. eigenvalues -- 3.97393 3.99338 3.99566 4.00723 4.02888 Alpha virt. eigenvalues -- 4.04938 4.05530 4.06743 4.07297 4.08117 Alpha virt. eigenvalues -- 4.09525 4.11175 4.11980 4.12506 4.12876 Alpha virt. eigenvalues -- 4.14847 4.15614 4.16516 4.17080 4.20537 Alpha virt. eigenvalues -- 4.21625 4.21946 4.23577 4.25265 4.26955 Alpha virt. eigenvalues -- 4.29345 4.30462 4.32212 4.34498 4.35825 Alpha virt. eigenvalues -- 4.36747 4.37119 4.38527 4.41605 4.43110 Alpha virt. eigenvalues -- 4.43848 4.44681 4.46464 4.48176 4.49927 Alpha virt. eigenvalues -- 4.51042 4.52534 4.53107 4.55447 4.56327 Alpha virt. eigenvalues -- 4.57243 4.57907 4.58873 4.61259 4.61707 Alpha virt. eigenvalues -- 4.61843 4.65711 4.66260 4.67072 4.68176 Alpha virt. eigenvalues -- 4.69080 4.70536 4.71863 4.74623 4.75115 Alpha virt. eigenvalues -- 4.75749 4.76428 4.77377 4.78410 4.80157 Alpha virt. eigenvalues -- 4.81218 4.84357 4.85194 4.85697 4.88705 Alpha virt. eigenvalues -- 4.90185 4.91138 4.93111 4.94193 4.95197 Alpha virt. eigenvalues -- 4.96307 4.98313 4.99315 5.02542 5.04334 Alpha virt. eigenvalues -- 5.05898 5.06999 5.07713 5.08513 5.10490 Alpha virt. eigenvalues -- 5.11413 5.13074 5.14275 5.16177 5.16650 Alpha virt. eigenvalues -- 5.17343 5.19150 5.20733 5.22022 5.23293 Alpha virt. eigenvalues -- 5.26348 5.27201 5.28540 5.29718 5.31544 Alpha virt. eigenvalues -- 5.32255 5.33195 5.34821 5.36695 5.37326 Alpha virt. eigenvalues -- 5.39392 5.40669 5.43639 5.44994 5.45789 Alpha virt. eigenvalues -- 5.48947 5.49042 5.50788 5.53670 5.54670 Alpha virt. eigenvalues -- 5.58927 5.59618 5.61371 5.64430 5.66347 Alpha virt. eigenvalues -- 5.68843 5.70957 5.73680 5.81239 5.83623 Alpha virt. eigenvalues -- 5.87154 5.87541 5.88166 5.88727 5.90160 Alpha virt. eigenvalues -- 5.93270 5.96149 5.97004 5.98711 6.01647 Alpha virt. eigenvalues -- 6.02345 6.05356 6.07314 6.09262 6.10169 Alpha virt. eigenvalues -- 6.11857 6.14323 6.26772 6.30198 6.33787 Alpha virt. eigenvalues -- 6.37734 6.39917 6.41514 6.47807 6.52169 Alpha virt. eigenvalues -- 6.56028 6.59105 6.60707 6.62346 6.63498 Alpha virt. eigenvalues -- 6.64422 6.66237 6.67672 6.69736 6.72009 Alpha virt. eigenvalues -- 6.73602 6.75803 6.79776 6.81508 6.86915 Alpha virt. eigenvalues -- 6.87600 6.94598 7.01110 7.04709 7.05930 Alpha virt. eigenvalues -- 7.09807 7.14888 7.17870 7.21673 7.24015 Alpha virt. eigenvalues -- 7.28429 7.32652 7.37094 7.43917 7.50662 Alpha virt. eigenvalues -- 7.51847 7.59814 7.83493 7.90823 8.03224 Alpha virt. eigenvalues -- 8.28179 8.41832 13.83190 16.22255 16.43489 Alpha virt. eigenvalues -- 17.51118 17.74182 17.87524 18.34347 18.81189 Alpha virt. eigenvalues -- 19.83205 Beta occ. eigenvalues -- -19.36103 -19.30396 -19.25422 -10.36879 -10.34309 Beta occ. eigenvalues -- -10.29366 -10.29239 -10.28854 -10.27561 -1.27828 Beta occ. eigenvalues -- -1.13127 -0.97687 -0.88282 -0.85449 -0.81067 Beta occ. eigenvalues -- -0.79804 -0.71599 -0.66336 -0.60792 -0.58627 Beta occ. eigenvalues -- -0.57794 -0.56605 -0.54499 -0.52624 -0.50803 Beta occ. eigenvalues -- -0.49831 -0.49346 -0.48500 -0.46868 -0.46190 Beta occ. eigenvalues -- -0.44968 -0.43872 -0.42969 -0.40370 -0.36379 Beta occ. eigenvalues -- -0.34552 Beta virt. eigenvalues -- -0.03064 0.02868 0.03495 0.03611 0.04240 Beta virt. eigenvalues -- 0.05061 0.05461 0.05645 0.05968 0.06678 Beta virt. eigenvalues -- 0.07407 0.07803 0.08114 0.08725 0.10068 Beta virt. eigenvalues -- 0.10931 0.11050 0.11415 0.11925 0.12285 Beta virt. eigenvalues -- 0.12729 0.12873 0.13131 0.13415 0.14348 Beta virt. eigenvalues -- 0.14403 0.14730 0.15038 0.15591 0.16091 Beta virt. eigenvalues -- 0.16164 0.16795 0.17576 0.18423 0.18584 Beta virt. eigenvalues -- 0.19133 0.19480 0.20192 0.20360 0.21843 Beta virt. eigenvalues -- 0.22183 0.22555 0.22989 0.23353 0.23972 Beta virt. eigenvalues -- 0.24253 0.24443 0.25276 0.25587 0.25888 Beta virt. eigenvalues -- 0.26648 0.27191 0.27483 0.28134 0.28659 Beta virt. eigenvalues -- 0.28991 0.29094 0.29397 0.30116 0.30533 Beta virt. eigenvalues -- 0.30758 0.31542 0.32363 0.32471 0.32825 Beta virt. eigenvalues -- 0.33648 0.34009 0.34149 0.34762 0.35242 Beta virt. eigenvalues -- 0.35847 0.36397 0.36589 0.37208 0.37451 Beta virt. eigenvalues -- 0.37619 0.38287 0.38733 0.38815 0.39673 Beta virt. eigenvalues -- 0.39887 0.40496 0.41075 0.41562 0.41768 Beta virt. eigenvalues -- 0.42169 0.42210 0.42651 0.44027 0.44381 Beta virt. eigenvalues -- 0.44647 0.44918 0.45599 0.45861 0.46214 Beta virt. eigenvalues -- 0.46440 0.47437 0.47952 0.48640 0.48759 Beta virt. eigenvalues -- 0.49157 0.49411 0.50380 0.50848 0.50936 Beta virt. eigenvalues -- 0.51839 0.52298 0.52692 0.53245 0.53612 Beta virt. eigenvalues -- 0.54098 0.54442 0.54559 0.55345 0.55383 Beta virt. eigenvalues -- 0.56359 0.56668 0.57136 0.57951 0.58518 Beta virt. eigenvalues -- 0.59308 0.59389 0.60281 0.60782 0.61033 Beta virt. eigenvalues -- 0.61716 0.61750 0.63077 0.63640 0.63943 Beta virt. eigenvalues -- 0.64664 0.65564 0.66249 0.66833 0.67676 Beta virt. eigenvalues -- 0.68469 0.69043 0.69275 0.69991 0.70933 Beta virt. eigenvalues -- 0.71387 0.72031 0.72610 0.73194 0.74309 Beta virt. eigenvalues -- 0.74572 0.76330 0.76411 0.77096 0.77462 Beta virt. eigenvalues -- 0.77904 0.78555 0.79129 0.79629 0.80357 Beta virt. eigenvalues -- 0.81031 0.81313 0.81548 0.82203 0.83247 Beta virt. eigenvalues -- 0.83846 0.84499 0.85045 0.85790 0.86598 Beta virt. eigenvalues -- 0.87462 0.87688 0.87778 0.88683 0.89435 Beta virt. eigenvalues -- 0.89699 0.90281 0.90693 0.91063 0.91720 Beta virt. eigenvalues -- 0.92879 0.92971 0.93826 0.94443 0.95333 Beta virt. eigenvalues -- 0.96219 0.96244 0.97098 0.97660 0.98157 Beta virt. eigenvalues -- 0.98638 0.98988 0.99717 1.00790 1.01385 Beta virt. eigenvalues -- 1.01650 1.02746 1.02918 1.03855 1.04388 Beta virt. eigenvalues -- 1.04851 1.05312 1.06112 1.06162 1.07361 Beta virt. eigenvalues -- 1.07877 1.08012 1.09991 1.10283 1.11128 Beta virt. eigenvalues -- 1.11542 1.11993 1.12118 1.12818 1.13807 Beta virt. eigenvalues -- 1.14566 1.15052 1.16104 1.16395 1.16900 Beta virt. eigenvalues -- 1.17809 1.18467 1.18519 1.19727 1.19899 Beta virt. eigenvalues -- 1.21309 1.22343 1.22691 1.23162 1.23600 Beta virt. eigenvalues -- 1.24151 1.25281 1.26101 1.27050 1.27994 Beta virt. eigenvalues -- 1.28642 1.29473 1.30323 1.30843 1.32673 Beta virt. eigenvalues -- 1.32727 1.33769 1.33931 1.34793 1.35552 Beta virt. eigenvalues -- 1.35970 1.36224 1.37266 1.38246 1.39311 Beta virt. eigenvalues -- 1.39849 1.40296 1.41458 1.41652 1.42634 Beta virt. eigenvalues -- 1.43046 1.43430 1.44623 1.44812 1.46012 Beta virt. eigenvalues -- 1.46228 1.46269 1.47619 1.48325 1.50134 Beta virt. eigenvalues -- 1.50861 1.51491 1.52248 1.52717 1.53728 Beta virt. eigenvalues -- 1.54239 1.55581 1.56036 1.56851 1.57079 Beta virt. eigenvalues -- 1.58139 1.58919 1.59173 1.59694 1.60089 Beta virt. eigenvalues -- 1.61110 1.61301 1.62247 1.63196 1.63512 Beta virt. eigenvalues -- 1.64597 1.65231 1.65540 1.65804 1.66262 Beta virt. eigenvalues -- 1.66779 1.67194 1.68745 1.69019 1.70625 Beta virt. eigenvalues -- 1.71130 1.72399 1.72726 1.73609 1.74225 Beta virt. eigenvalues -- 1.74614 1.75015 1.75979 1.76452 1.77301 Beta virt. eigenvalues -- 1.78064 1.78521 1.78993 1.79627 1.79767 Beta virt. eigenvalues -- 1.80496 1.81215 1.82034 1.82622 1.84790 Beta virt. eigenvalues -- 1.85750 1.86215 1.86470 1.87401 1.88272 Beta virt. eigenvalues -- 1.89128 1.89760 1.91427 1.92584 1.93033 Beta virt. eigenvalues -- 1.93300 1.93555 1.95397 1.96580 1.97484 Beta virt. eigenvalues -- 1.98334 1.98974 1.99883 2.01988 2.02667 Beta virt. eigenvalues -- 2.03020 2.03919 2.04605 2.05488 2.05898 Beta virt. eigenvalues -- 2.06774 2.08366 2.08611 2.09753 2.12123 Beta virt. eigenvalues -- 2.12748 2.13236 2.14237 2.14644 2.15795 Beta virt. eigenvalues -- 2.17348 2.17726 2.18567 2.19302 2.20607 Beta virt. eigenvalues -- 2.21029 2.22638 2.22905 2.23543 2.24714 Beta virt. eigenvalues -- 2.25987 2.27294 2.28468 2.29098 2.30559 Beta virt. eigenvalues -- 2.31182 2.32131 2.33470 2.34476 2.34571 Beta virt. eigenvalues -- 2.36221 2.36967 2.37899 2.38889 2.40347 Beta virt. eigenvalues -- 2.40549 2.42795 2.44171 2.44671 2.45500 Beta virt. eigenvalues -- 2.48053 2.48938 2.50982 2.51956 2.55288 Beta virt. eigenvalues -- 2.57141 2.58479 2.58878 2.60601 2.61412 Beta virt. eigenvalues -- 2.63652 2.66105 2.66958 2.67808 2.70056 Beta virt. eigenvalues -- 2.71840 2.73437 2.74980 2.80428 2.80595 Beta virt. eigenvalues -- 2.82827 2.83338 2.86615 2.87174 2.89139 Beta virt. eigenvalues -- 2.92006 2.93493 2.96532 2.97310 3.00051 Beta virt. eigenvalues -- 3.01319 3.01511 3.04162 3.05286 3.08324 Beta virt. eigenvalues -- 3.09385 3.10785 3.17966 3.18318 3.20067 Beta virt. eigenvalues -- 3.20482 3.25778 3.27419 3.28192 3.31159 Beta virt. eigenvalues -- 3.32088 3.33556 3.33847 3.34937 3.36043 Beta virt. eigenvalues -- 3.38242 3.39226 3.40423 3.41787 3.43054 Beta virt. eigenvalues -- 3.44372 3.45552 3.47131 3.47627 3.48677 Beta virt. eigenvalues -- 3.49437 3.50080 3.51446 3.52286 3.53048 Beta virt. eigenvalues -- 3.54391 3.55668 3.56454 3.58688 3.59776 Beta virt. eigenvalues -- 3.60252 3.61736 3.62624 3.63046 3.64043 Beta virt. eigenvalues -- 3.66112 3.66502 3.67679 3.68434 3.68997 Beta virt. eigenvalues -- 3.70770 3.71372 3.72915 3.73924 3.74521 Beta virt. eigenvalues -- 3.74797 3.76098 3.78962 3.79456 3.80240 Beta virt. eigenvalues -- 3.80716 3.82101 3.83817 3.84394 3.85163 Beta virt. eigenvalues -- 3.86285 3.87053 3.88124 3.89772 3.90317 Beta virt. eigenvalues -- 3.92767 3.93590 3.94713 3.95030 3.96018 Beta virt. eigenvalues -- 3.96967 3.97507 3.99386 3.99622 4.00830 Beta virt. eigenvalues -- 4.02935 4.04996 4.05547 4.06875 4.07353 Beta virt. eigenvalues -- 4.08144 4.09621 4.11236 4.12065 4.12610 Beta virt. eigenvalues -- 4.12963 4.14895 4.15663 4.16572 4.17186 Beta virt. eigenvalues -- 4.20584 4.21689 4.22009 4.23642 4.25331 Beta virt. eigenvalues -- 4.27048 4.29421 4.30579 4.32423 4.34538 Beta virt. eigenvalues -- 4.35865 4.36888 4.37172 4.38657 4.41734 Beta virt. eigenvalues -- 4.43149 4.43983 4.45059 4.46509 4.48333 Beta virt. eigenvalues -- 4.49975 4.51195 4.52916 4.53166 4.55666 Beta virt. eigenvalues -- 4.56381 4.57330 4.58212 4.59210 4.61319 Beta virt. eigenvalues -- 4.61809 4.62641 4.65910 4.66326 4.67396 Beta virt. eigenvalues -- 4.68430 4.69228 4.70881 4.71929 4.74997 Beta virt. eigenvalues -- 4.75169 4.76044 4.76723 4.77774 4.78649 Beta virt. eigenvalues -- 4.80377 4.81343 4.84429 4.85325 4.86319 Beta virt. eigenvalues -- 4.88791 4.90228 4.91327 4.93964 4.94371 Beta virt. eigenvalues -- 4.95330 4.96467 4.98515 4.99457 5.02740 Beta virt. eigenvalues -- 5.04498 5.05948 5.07010 5.07807 5.08633 Beta virt. eigenvalues -- 5.10539 5.11573 5.13135 5.14452 5.16267 Beta virt. eigenvalues -- 5.16719 5.17537 5.19216 5.20753 5.22106 Beta virt. eigenvalues -- 5.23364 5.26397 5.27257 5.28614 5.29795 Beta virt. eigenvalues -- 5.31635 5.32325 5.33266 5.34891 5.36735 Beta virt. eigenvalues -- 5.37405 5.39488 5.40739 5.43690 5.45023 Beta virt. eigenvalues -- 5.45824 5.49011 5.49087 5.50845 5.53720 Beta virt. eigenvalues -- 5.54758 5.59023 5.59665 5.61420 5.64519 Beta virt. eigenvalues -- 5.66391 5.68931 5.70984 5.73810 5.81691 Beta virt. eigenvalues -- 5.83920 5.87214 5.87712 5.88238 5.89122 Beta virt. eigenvalues -- 5.90204 5.93339 5.96306 5.97257 5.98803 Beta virt. eigenvalues -- 6.02016 6.02646 6.05725 6.07775 6.09839 Beta virt. eigenvalues -- 6.11292 6.12880 6.14721 6.27634 6.32910 Beta virt. eigenvalues -- 6.37244 6.39795 6.40826 6.41948 6.47998 Beta virt. eigenvalues -- 6.53928 6.56972 6.59793 6.60887 6.63441 Beta virt. eigenvalues -- 6.63979 6.64849 6.66850 6.68213 6.70964 Beta virt. eigenvalues -- 6.73179 6.75195 6.77094 6.79885 6.82585 Beta virt. eigenvalues -- 6.92052 6.92755 6.96048 7.01152 7.05997 Beta virt. eigenvalues -- 7.09235 7.11993 7.14988 7.18026 7.23412 Beta virt. eigenvalues -- 7.27773 7.29609 7.32742 7.39896 7.45398 Beta virt. eigenvalues -- 7.51805 7.53842 7.59945 7.84514 7.90987 Beta virt. eigenvalues -- 8.04531 8.28190 8.42859 13.85894 16.23509 Beta virt. eigenvalues -- 16.43548 17.51113 17.74181 17.87572 18.34386 Beta virt. eigenvalues -- 18.81204 19.83241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416389 0.464060 -0.014664 0.005729 -0.035383 -0.019378 2 C 0.464060 7.217054 0.480122 0.478249 -0.593252 -0.000638 3 H -0.014664 0.480122 0.384389 0.011287 -0.107583 -0.007033 4 H 0.005729 0.478249 0.011287 0.381709 -0.033318 -0.025486 5 C -0.035383 -0.593252 -0.107583 -0.033318 6.744780 -0.602822 6 C -0.019378 -0.000638 -0.007033 -0.025486 -0.602822 6.497376 7 H -0.009988 -0.145780 -0.026252 -0.007026 -0.098219 0.316437 8 H 0.001393 -0.041393 -0.004026 -0.019169 -0.139015 0.378339 9 C -0.003470 0.005493 0.001515 0.008964 0.195834 0.021430 10 H -0.000246 0.000326 -0.000418 0.000231 0.032518 -0.063271 11 C 0.002170 0.007892 0.000011 0.003123 -0.047603 0.053064 12 H 0.000914 -0.007540 -0.001316 0.000214 -0.009654 -0.028473 13 H 0.000152 0.002931 0.000195 0.000182 -0.021661 0.021173 14 H 0.000544 0.003194 0.000000 0.000073 0.023952 0.001452 15 C -0.031841 -0.203482 -0.000575 -0.031763 -0.845793 -0.034849 16 H -0.020861 -0.063560 0.001272 -0.006649 -0.205093 0.039300 17 H -0.000311 -0.043481 -0.005431 -0.008890 -0.044804 0.017129 18 H -0.003936 0.028644 0.003497 0.002859 -0.006475 -0.096268 19 O -0.030270 -0.011559 0.016676 -0.009803 -0.356011 0.144769 20 O 0.003831 -0.005757 0.012785 -0.005213 -0.124353 0.007421 21 O -0.000608 -0.004365 0.000584 -0.000161 -0.000935 0.085518 22 H 0.000399 0.002017 -0.000382 0.000239 -0.003284 -0.004903 7 8 9 10 11 12 1 H -0.009988 0.001393 -0.003470 -0.000246 0.002170 0.000914 2 C -0.145780 -0.041393 0.005493 0.000326 0.007892 -0.007540 3 H -0.026252 -0.004026 0.001515 -0.000418 0.000011 -0.001316 4 H -0.007026 -0.019169 0.008964 0.000231 0.003123 0.000214 5 C -0.098219 -0.139015 0.195834 0.032518 -0.047603 -0.009654 6 C 0.316437 0.378339 0.021430 -0.063271 0.053064 -0.028473 7 H 0.776290 -0.077988 -0.111928 0.016490 -0.046621 0.013672 8 H -0.077988 0.741435 -0.186717 -0.030882 0.012575 0.004451 9 C -0.111928 -0.186717 5.964377 0.361936 -0.064771 0.024599 10 H 0.016490 -0.030882 0.361936 0.527451 -0.108353 0.007534 11 C -0.046621 0.012575 -0.064771 -0.108353 6.016041 0.346421 12 H 0.013672 0.004451 0.024599 0.007534 0.346421 0.383680 13 H -0.010474 0.000536 -0.081311 -0.036825 0.469091 -0.029463 14 H -0.023453 -0.001910 -0.041245 -0.005498 0.389110 -0.008019 15 C 0.048296 0.044180 -0.057030 0.007390 -0.018884 -0.003967 16 H 0.004629 0.006431 0.008139 0.002885 -0.002702 -0.002857 17 H 0.013330 0.000044 -0.009439 -0.006240 -0.002148 -0.000039 18 H -0.004241 -0.011408 -0.007958 -0.007898 0.005706 -0.006517 19 O -0.004752 0.006213 -0.003505 -0.006231 -0.004516 0.009979 20 O -0.025520 0.022205 -0.020575 -0.001194 0.015205 0.011001 21 O 0.061106 0.033549 -0.579550 0.021749 -0.003157 -0.007700 22 H -0.048912 0.020771 0.030294 -0.034627 0.045967 0.000842 13 14 15 16 17 18 1 H 0.000152 0.000544 -0.031841 -0.020861 -0.000311 -0.003936 2 C 0.002931 0.003194 -0.203482 -0.063560 -0.043481 0.028644 3 H 0.000195 0.000000 -0.000575 0.001272 -0.005431 0.003497 4 H 0.000182 0.000073 -0.031763 -0.006649 -0.008890 0.002859 5 C -0.021661 0.023952 -0.845793 -0.205093 -0.044804 -0.006475 6 C 0.021173 0.001452 -0.034849 0.039300 0.017129 -0.096268 7 H -0.010474 -0.023453 0.048296 0.004629 0.013330 -0.004241 8 H 0.000536 -0.001910 0.044180 0.006431 0.000044 -0.011408 9 C -0.081311 -0.041245 -0.057030 0.008139 -0.009439 -0.007958 10 H -0.036825 -0.005498 0.007390 0.002885 -0.006240 -0.007898 11 C 0.469091 0.389110 -0.018884 -0.002702 -0.002148 0.005706 12 H -0.029463 -0.008019 -0.003967 -0.002857 -0.000039 -0.006517 13 H 0.469358 -0.001443 0.001539 -0.000219 -0.000287 0.002121 14 H -0.001443 0.383014 -0.002784 -0.000958 0.000250 0.002307 15 C 0.001539 -0.002784 7.037943 0.582611 0.407512 0.330492 16 H -0.000219 -0.000958 0.582611 0.515152 -0.002337 -0.043726 17 H -0.000287 0.000250 0.407512 -0.002337 0.392396 -0.030284 18 H 0.002121 0.002307 0.330492 -0.043726 -0.030284 0.515606 19 O 0.002313 -0.000982 0.077362 0.034181 -0.005036 0.025278 20 O 0.003565 -0.003211 0.020299 -0.003485 0.001040 -0.006361 21 O 0.009170 0.012880 0.009273 0.000524 0.000155 0.001441 22 H 0.019028 0.007402 -0.003048 -0.000466 -0.000355 0.000198 19 20 21 22 1 H -0.030270 0.003831 -0.000608 0.000399 2 C -0.011559 -0.005757 -0.004365 0.002017 3 H 0.016676 0.012785 0.000584 -0.000382 4 H -0.009803 -0.005213 -0.000161 0.000239 5 C -0.356011 -0.124353 -0.000935 -0.003284 6 C 0.144769 0.007421 0.085518 -0.004903 7 H -0.004752 -0.025520 0.061106 -0.048912 8 H 0.006213 0.022205 0.033549 0.020771 9 C -0.003505 -0.020575 -0.579550 0.030294 10 H -0.006231 -0.001194 0.021749 -0.034627 11 C -0.004516 0.015205 -0.003157 0.045967 12 H 0.009979 0.011001 -0.007700 0.000842 13 H 0.002313 0.003565 0.009170 0.019028 14 H -0.000982 -0.003211 0.012880 0.007402 15 C 0.077362 0.020299 0.009273 -0.003048 16 H 0.034181 -0.003485 0.000524 -0.000466 17 H -0.005036 0.001040 0.000155 -0.000355 18 H 0.025278 -0.006361 0.001441 0.000198 19 O 8.785081 -0.331513 -0.005059 0.000563 20 O -0.331513 8.875993 -0.000432 0.001121 21 O -0.005059 -0.000432 9.002470 0.132350 22 H 0.000563 0.001121 0.132350 0.718711 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003983 0.003821 0.002087 -0.004107 -0.013851 0.000418 2 C 0.003821 0.011420 -0.000657 0.000004 -0.016391 0.007830 3 H 0.002087 -0.000657 0.001935 -0.001703 -0.008338 0.001564 4 H -0.004107 0.000004 -0.001703 0.002124 0.010629 0.001028 5 C -0.013851 -0.016391 -0.008338 0.010629 -0.023040 0.041528 6 C 0.000418 0.007830 0.001564 0.001028 0.041528 0.012247 7 H -0.001217 -0.006588 -0.004547 0.002555 0.023939 -0.016239 8 H 0.002292 0.017157 0.006463 -0.006376 -0.032004 -0.003099 9 C -0.000792 -0.004796 -0.001812 0.001268 0.005667 -0.010738 10 H -0.000044 -0.000384 -0.000176 0.000051 0.004821 -0.001865 11 C 0.000039 0.002086 0.000253 -0.000143 -0.005299 0.006184 12 H 0.000076 0.000720 0.000122 -0.000128 0.004816 -0.003905 13 H 0.000020 0.000657 0.000061 0.000051 -0.004336 0.003815 14 H -0.000050 -0.000472 -0.000063 0.000009 0.002890 -0.002591 15 C 0.003800 0.005215 0.003465 -0.004906 -0.019446 -0.006116 16 H 0.002306 0.005051 0.000957 -0.001801 -0.016528 0.000090 17 H -0.000321 -0.001739 0.000076 0.000040 0.006635 -0.002195 18 H -0.000534 -0.002007 -0.000342 0.000731 0.005094 -0.000168 19 O 0.006251 -0.013710 0.002291 -0.001228 0.011071 -0.023033 20 O -0.003978 -0.007758 -0.006244 0.002334 0.028568 -0.003436 21 O 0.000003 -0.000148 0.000018 0.000032 -0.004377 0.004002 22 H 0.000032 0.000267 0.000083 -0.000056 0.001803 -0.001528 7 8 9 10 11 12 1 H -0.001217 0.002292 -0.000792 -0.000044 0.000039 0.000076 2 C -0.006588 0.017157 -0.004796 -0.000384 0.002086 0.000720 3 H -0.004547 0.006463 -0.001812 -0.000176 0.000253 0.000122 4 H 0.002555 -0.006376 0.001268 0.000051 -0.000143 -0.000128 5 C 0.023939 -0.032004 0.005667 0.004821 -0.005299 0.004816 6 C -0.016239 -0.003099 -0.010738 -0.001865 0.006184 -0.003905 7 H 0.024472 -0.037724 0.020470 0.003560 -0.004897 0.000081 8 H -0.037724 0.080057 -0.034249 -0.006619 0.005476 -0.000392 9 C 0.020470 -0.034249 0.037808 0.008380 -0.013341 0.003248 10 H 0.003560 -0.006619 0.008380 -0.001106 -0.002179 0.000567 11 C -0.004897 0.005476 -0.013341 -0.002179 0.022781 -0.002000 12 H 0.000081 -0.000392 0.003248 0.000567 -0.002000 -0.001850 13 H -0.002396 0.002195 -0.012375 -0.002843 0.003951 -0.002993 14 H 0.001095 -0.001137 0.006932 0.000629 -0.006321 0.001073 15 C -0.004498 0.006537 -0.005986 -0.001483 0.002805 -0.000549 16 H -0.001131 0.002690 -0.002336 -0.000658 0.000536 -0.000023 17 H -0.000042 -0.001324 0.001161 0.000853 -0.000102 -0.000066 18 H 0.001118 -0.003244 0.003176 0.000332 -0.001088 0.000474 19 O 0.008536 -0.007938 0.013495 0.001090 -0.009237 0.001266 20 O -0.008804 0.005245 -0.007724 -0.000981 0.005734 -0.002361 21 O -0.001944 0.004402 -0.005784 -0.001644 0.001233 0.000028 22 H -0.000081 -0.000095 0.000918 -0.000012 -0.000352 -0.000189 13 14 15 16 17 18 1 H 0.000020 -0.000050 0.003800 0.002306 -0.000321 -0.000534 2 C 0.000657 -0.000472 0.005215 0.005051 -0.001739 -0.002007 3 H 0.000061 -0.000063 0.003465 0.000957 0.000076 -0.000342 4 H 0.000051 0.000009 -0.004906 -0.001801 0.000040 0.000731 5 C -0.004336 0.002890 -0.019446 -0.016528 0.006635 0.005094 6 C 0.003815 -0.002591 -0.006116 0.000090 -0.002195 -0.000168 7 H -0.002396 0.001095 -0.004498 -0.001131 -0.000042 0.001118 8 H 0.002195 -0.001137 0.006537 0.002690 -0.001324 -0.003244 9 C -0.012375 0.006932 -0.005986 -0.002336 0.001161 0.003176 10 H -0.002843 0.000629 -0.001483 -0.000658 0.000853 0.000332 11 C 0.003951 -0.006321 0.002805 0.000536 -0.000102 -0.001088 12 H -0.002993 0.001073 -0.000549 -0.000023 -0.000066 0.000474 13 H 0.016420 -0.005048 0.001447 0.000110 -0.000041 -0.000083 14 H -0.005048 -0.001897 -0.000576 -0.000089 0.000040 0.000031 15 C 0.001447 -0.000576 0.019280 0.006290 -0.004591 -0.003041 16 H 0.000110 -0.000089 0.006290 0.007838 -0.001101 -0.004679 17 H -0.000041 0.000040 -0.004591 -0.001101 -0.001767 0.004000 18 H -0.000083 0.000031 -0.003041 -0.004679 0.004000 0.000871 19 O -0.003770 0.000940 0.006449 0.004182 0.000546 -0.000109 20 O 0.003169 -0.001214 0.000307 -0.000375 -0.000040 -0.000241 21 O 0.001821 -0.000510 0.000932 0.000110 0.000022 -0.000215 22 H -0.000059 -0.000226 -0.000110 0.000030 -0.000026 -0.000022 19 20 21 22 1 H 0.006251 -0.003978 0.000003 0.000032 2 C -0.013710 -0.007758 -0.000148 0.000267 3 H 0.002291 -0.006244 0.000018 0.000083 4 H -0.001228 0.002334 0.000032 -0.000056 5 C 0.011071 0.028568 -0.004377 0.001803 6 C -0.023033 -0.003436 0.004002 -0.001528 7 H 0.008536 -0.008804 -0.001944 -0.000081 8 H -0.007938 0.005245 0.004402 -0.000095 9 C 0.013495 -0.007724 -0.005784 0.000918 10 H 0.001090 -0.000981 -0.001644 -0.000012 11 C -0.009237 0.005734 0.001233 -0.000352 12 H 0.001266 -0.002361 0.000028 -0.000189 13 H -0.003770 0.003169 0.001821 -0.000059 14 H 0.000940 -0.001214 -0.000510 -0.000226 15 C 0.006449 0.000307 0.000932 -0.000110 16 H 0.004182 -0.000375 0.000110 0.000030 17 H 0.000546 -0.000040 0.000022 -0.000026 18 H -0.000109 -0.000241 -0.000215 -0.000022 19 O 0.477335 -0.180442 -0.000486 -0.000180 20 O -0.180442 0.879545 0.000904 -0.000113 21 O -0.000486 0.000904 0.001669 0.000446 22 H -0.000180 -0.000113 0.000446 -0.000840 Mulliken charges and spin densities: 1 2 1 H 0.275374 0.000236 2 C -1.569175 -0.000421 3 H 0.255348 -0.004509 4 H 0.254622 0.000407 5 C 2.278172 0.003851 6 C -0.700288 0.003794 7 H 0.390903 -0.004282 8 H 0.240384 -0.001687 9 C 0.544918 0.002588 10 H 0.323170 0.000290 11 C -1.067619 0.006120 12 H 0.302238 -0.001985 13 H 0.180330 -0.000227 14 H 0.265325 -0.006553 15 C -1.332881 0.005222 16 H 0.157792 0.001469 17 H 0.327225 0.000018 18 H 0.306921 0.000055 19 O -0.333179 0.293318 20 O -0.446853 0.702094 21 O -0.768801 0.000512 22 H 0.116074 -0.000310 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783831 -0.004286 5 C 2.278172 0.003851 6 C -0.069001 -0.002175 9 C 0.868089 0.002877 11 C -0.319726 -0.002646 15 C -0.540943 0.006764 19 O -0.333179 0.293318 20 O -0.446853 0.702094 21 O -0.652727 0.000202 Electronic spatial extent (au): = 1346.8140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6485 Y= -1.5344 Z= 0.1934 Tot= 1.6770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9671 YY= -60.0033 ZZ= -53.5799 XY= -8.4229 XZ= 0.9054 YZ= -1.3026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1170 YY= -2.1532 ZZ= 4.2702 XY= -8.4229 XZ= 0.9054 YZ= -1.3026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0888 YYY= -3.2653 ZZZ= -5.4759 XYY= -2.0354 XXY= 11.8846 XXZ= -2.7138 XZZ= -5.7752 YZZ= 2.9650 YYZ= 1.1119 XYZ= 5.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1035.2187 YYYY= -424.6870 ZZZZ= -299.2508 XXXY= -28.7414 XXXZ= 19.4203 YYYX= 2.4207 YYYZ= -0.1702 ZZZX= 16.1972 ZZZY= -4.2416 XXYY= -255.0821 XXZZ= -197.2238 YYZZ= -121.9062 XXYZ= -12.8470 YYXZ= -0.0330 ZZXY= 0.8717 N-N= 5.104014067759D+02 E-N=-2.100855741481D+03 KE= 4.593300114451D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.13307 -0.40431 -0.37795 2 C(13) 0.00317 3.56449 1.27190 1.18899 3 H(1) -0.00009 -0.38165 -0.13618 -0.12730 4 H(1) -0.00039 -1.74648 -0.62319 -0.58256 5 C(13) -0.00958 -10.77098 -3.84335 -3.59281 6 C(13) 0.00249 2.80246 0.99999 0.93480 7 H(1) -0.00022 -0.98977 -0.35318 -0.33015 8 H(1) -0.00039 -1.76348 -0.62925 -0.58823 9 C(13) -0.00034 -0.38703 -0.13810 -0.12910 10 H(1) 0.00020 0.91007 0.32474 0.30357 11 C(13) -0.00010 -0.10939 -0.03903 -0.03649 12 H(1) 0.00003 0.11222 0.04004 0.03743 13 H(1) -0.00010 -0.43320 -0.15458 -0.14450 14 H(1) 0.00003 0.14689 0.05241 0.04900 15 C(13) -0.00105 -1.18170 -0.42166 -0.39417 16 H(1) -0.00007 -0.32201 -0.11490 -0.10741 17 H(1) -0.00046 -2.04963 -0.73136 -0.68368 18 H(1) -0.00012 -0.52414 -0.18703 -0.17483 19 O(17) 0.04021 -24.37700 -8.69832 -8.13129 20 O(17) 0.04031 -24.43368 -8.71854 -8.15020 21 O(17) 0.00082 -0.49806 -0.17772 -0.16613 22 H(1) -0.00001 -0.05133 -0.01831 -0.01712 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001946 0.003494 -0.005439 2 Atom -0.006001 0.001993 0.004008 3 Atom -0.006484 0.006069 0.000416 4 Atom -0.003194 0.005663 -0.002469 5 Atom -0.007094 0.014446 -0.007352 6 Atom 0.004250 -0.003720 -0.000530 7 Atom 0.000409 0.001811 -0.002220 8 Atom -0.001657 0.004100 -0.002442 9 Atom 0.003476 -0.000116 -0.003360 10 Atom 0.001294 0.000318 -0.001612 11 Atom 0.006654 -0.004956 -0.001698 12 Atom 0.007178 -0.006446 -0.000732 13 Atom 0.003099 -0.001937 -0.001162 14 Atom 0.009771 -0.004860 -0.004911 15 Atom -0.003864 0.006494 -0.002630 16 Atom -0.003643 0.003564 0.000079 17 Atom -0.002141 0.003821 -0.001680 18 Atom -0.003323 0.001670 0.001653 19 Atom 1.564740 -0.729237 -0.835504 20 Atom 2.824614 -1.378727 -1.445886 21 Atom 0.005097 -0.002136 -0.002961 22 Atom 0.002227 -0.000966 -0.001261 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008031 -0.001205 0.001427 2 Atom -0.008217 -0.013403 0.009367 3 Atom -0.005148 -0.003460 0.008321 4 Atom -0.001316 -0.000827 0.002182 5 Atom 0.003958 0.000099 0.000945 6 Atom 0.006894 0.015920 0.002097 7 Atom 0.010057 0.007295 0.006085 8 Atom 0.003146 0.001467 0.002434 9 Atom 0.004396 -0.000482 -0.000406 10 Atom 0.003054 -0.001275 -0.001136 11 Atom 0.000182 -0.001242 -0.001850 12 Atom 0.000102 -0.008325 -0.000417 13 Atom 0.000357 -0.001733 -0.000256 14 Atom -0.000894 -0.001438 -0.000496 15 Atom 0.000970 -0.000890 -0.005834 16 Atom -0.002351 0.001675 -0.005965 17 Atom 0.000790 -0.000353 -0.002345 18 Atom 0.002664 -0.002693 -0.006439 19 Atom -0.381895 -0.259038 0.070693 20 Atom -0.689495 -0.461318 0.097731 21 Atom 0.002405 0.000187 0.000125 22 Atom 0.001388 0.001108 0.000243 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -3.023 -1.079 -1.008 -0.0786 -0.2203 0.9723 1 H(1) Bbb -0.0053 -2.846 -1.016 -0.949 0.7403 0.6403 0.2049 Bcc 0.0110 5.869 2.094 1.958 -0.6677 0.7358 0.1128 Baa -0.0155 -2.076 -0.741 -0.692 0.8433 0.1153 0.5249 2 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 0.2058 0.8330 -0.5136 Bcc 0.0213 2.856 1.019 0.953 -0.4965 0.5411 0.6787 Baa -0.0084 -4.471 -1.595 -1.491 0.9550 0.2723 0.1181 3 H(1) Bbb -0.0055 -2.953 -1.054 -0.985 0.0591 -0.5643 0.8235 Bcc 0.0139 7.424 2.649 2.476 -0.2908 0.7794 0.5550 Baa -0.0037 -1.994 -0.711 -0.665 0.8245 -0.0159 0.5657 4 H(1) Bbb -0.0027 -1.442 -0.514 -0.481 -0.5451 -0.2908 0.7863 Bcc 0.0064 3.435 1.226 1.146 -0.1520 0.9567 0.2484 Baa -0.0078 -1.048 -0.374 -0.350 0.9705 -0.1795 0.1611 5 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 -0.1660 -0.0126 0.9860 Bcc 0.0152 2.038 0.727 0.680 0.1749 0.9837 0.0420 Baa -0.0151 -2.024 -0.722 -0.675 -0.6678 0.2778 0.6906 6 C(13) Bbb -0.0047 -0.637 -0.227 -0.212 -0.0185 0.9213 -0.3885 Bcc 0.0198 2.660 0.949 0.887 0.7441 0.2722 0.6101 Baa -0.0095 -5.042 -1.799 -1.682 0.7833 -0.4997 -0.3698 7 H(1) Bbb -0.0066 -3.529 -1.259 -1.177 0.0052 -0.5895 0.8077 Bcc 0.0161 8.571 3.058 2.859 0.6216 0.6346 0.4592 Baa -0.0036 -1.904 -0.679 -0.635 -0.6026 -0.0061 0.7980 8 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.6937 -0.4984 0.5200 Bcc 0.0064 3.408 1.216 1.137 0.3946 0.8669 0.3046 Baa -0.0034 -0.458 -0.163 -0.153 -0.0557 0.1948 0.9793 9 C(13) Bbb -0.0031 -0.410 -0.146 -0.137 -0.5577 0.8074 -0.1924 Bcc 0.0065 0.868 0.310 0.290 0.8282 0.5569 -0.0636 Baa -0.0023 -1.224 -0.437 -0.408 -0.6026 0.7794 0.1714 10 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.3205 0.0397 0.9464 Bcc 0.0044 2.340 0.835 0.780 0.7308 0.6252 -0.2738 Baa -0.0058 -0.779 -0.278 -0.260 0.0284 0.9080 0.4179 11 C(13) Bbb -0.0011 -0.141 -0.050 -0.047 0.1542 -0.4171 0.8957 Bcc 0.0069 0.920 0.328 0.307 0.9876 0.0390 -0.1519 Baa -0.0066 -3.520 -1.256 -1.174 0.2242 0.8966 0.3819 12 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.4854 -0.4426 0.7540 Bcc 0.0124 6.640 2.369 2.215 0.8451 0.0164 -0.5344 Baa -0.0020 -1.082 -0.386 -0.361 0.0841 0.8972 0.4335 13 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 0.3331 -0.4354 0.8363 Bcc 0.0037 1.999 0.713 0.667 0.9391 0.0741 -0.3355 Baa -0.0056 -2.968 -1.059 -0.990 0.1082 0.6613 0.7423 14 H(1) Bbb -0.0044 -2.345 -0.837 -0.782 -0.0202 0.7480 -0.6634 Bcc 0.0100 5.313 1.896 1.772 0.9939 -0.0568 -0.0943 Baa -0.0056 -0.746 -0.266 -0.249 0.2292 0.4090 0.8833 15 C(13) Bbb -0.0039 -0.523 -0.187 -0.174 0.9688 -0.1838 -0.1663 Bcc 0.0095 1.269 0.453 0.423 0.0944 0.8938 -0.4384 Baa -0.0044 -2.365 -0.844 -0.789 0.4935 0.6086 0.6214 16 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 0.8395 -0.1464 -0.5233 Bcc 0.0087 4.648 1.658 1.550 -0.2275 0.7799 -0.5831 Baa -0.0026 -1.363 -0.486 -0.455 0.1833 0.3193 0.9298 17 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.9753 -0.1779 -0.1312 Bcc 0.0048 2.557 0.912 0.853 0.1235 0.9308 -0.3440 Baa -0.0048 -2.550 -0.910 -0.851 0.0669 0.6910 0.7198 18 H(1) Bbb -0.0045 -2.381 -0.850 -0.794 0.9551 -0.2531 0.1541 Bcc 0.0092 4.931 1.760 1.645 0.2887 0.6771 -0.6769 Baa -0.8737 63.223 22.560 21.089 0.0475 -0.3348 0.9411 19 O(17) Bbb -0.7815 56.552 20.179 18.864 0.1866 0.9286 0.3209 Bcc 1.6553 -119.774 -42.739 -39.952 0.9813 -0.1603 -0.1066 Baa -1.5163 109.716 39.149 36.597 -0.0244 -0.6574 0.7531 20 O(17) Bbb -1.4686 106.269 37.919 35.447 0.1881 0.7369 0.6493 Bcc 2.9849 -215.984 -77.069 -72.045 0.9818 -0.1575 -0.1057 Baa -0.0030 0.217 0.077 0.072 0.1058 -0.4260 0.8985 21 O(17) Bbb -0.0028 0.205 0.073 0.068 -0.2704 0.8572 0.4383 Bcc 0.0058 -0.422 -0.151 -0.141 0.9569 0.2893 0.0245 Baa -0.0017 -0.896 -0.320 -0.299 -0.3989 0.5194 0.7557 22 H(1) Bbb -0.0014 -0.726 -0.259 -0.242 -0.1185 0.7880 -0.6041 Bcc 0.0030 1.622 0.579 0.541 0.9093 0.3305 0.2528 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,3.0893878 122,-0.6434648072,-0.3864057546\C,2.1261814174,-0.8363363206,-0.857788 0928\H,2.0888932484,-0.3095952629,-1.8093905295\H,2.0403359327,-1.9058 833461,-1.046188493\C,0.9917319583,-0.3859774613,0.0483322829\C,-0.351 4905593,-0.5166816139,-0.6671889742\H,-0.3487425574,0.1844576051,-1.50 61429234\H,-0.3903270157,-1.5195630335,-1.0955136349\C,-1.633892763,-0 .3252018209,0.1448921017\H,-1.6515987692,-1.0463212549,0.9636312252\C, -1.8147081394,1.0738757586,0.7098465848\H,-1.0393014397,1.3196817389,1 .4336608288\H,-2.7857657505,1.1487780792,1.1970406794\H,-1.762181552,1 .8194679504,-0.0872593769\C,1.040932873,-1.0827289162,1.3962251197\H,2 .0395697659,-1.0126782306,1.8251887644\H,0.7913555176,-2.135859008,1.2 71372097\H,0.334997875,-0.6432403775,2.0989263429\O,1.2399318174,1.033 2904406,0.4006014304\O,1.2523185584,1.8258126511,-0.6254649944\O,-2.74 67447932,-0.6938373625,-0.6592781151\H,-2.855409437,-0.0344614081,-1.3 469135683\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0499327\S2=0.754 609\S2-1=0.\S2A=0.750014\RMSD=6.115e-09\RMSF=7.445e-06\Dipole=0.258912 5,-0.6014533,0.0807802\Quadrupole=-1.4959845,-1.690743,3.1867275,-6.25 85515,0.7573989,-0.892866\PG=C01 [X(C6H13O3)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 5 days 23 hours 1 minutes 19.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 22:24:23 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-r15.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,3.0893878122,-0.6434648072,-0.3864057546 C,0,2.1261814174,-0.8363363206,-0.8577880928 H,0,2.0888932484,-0.3095952629,-1.8093905295 H,0,2.0403359327,-1.9058833461,-1.046188493 C,0,0.9917319583,-0.3859774613,0.0483322829 C,0,-0.3514905593,-0.5166816139,-0.6671889742 H,0,-0.3487425574,0.1844576051,-1.5061429234 H,0,-0.3903270157,-1.5195630335,-1.0955136349 C,0,-1.633892763,-0.3252018209,0.1448921017 H,0,-1.6515987692,-1.0463212549,0.9636312252 C,0,-1.8147081394,1.0738757586,0.7098465848 H,0,-1.0393014397,1.3196817389,1.4336608288 H,0,-2.7857657505,1.1487780792,1.1970406794 H,0,-1.762181552,1.8194679504,-0.0872593769 C,0,1.040932873,-1.0827289162,1.3962251197 H,0,2.0395697659,-1.0126782306,1.8251887644 H,0,0.7913555176,-2.135859008,1.271372097 H,0,0.334997875,-0.6432403775,2.0989263429 O,0,1.2399318174,1.0332904406,0.4006014304 O,0,1.2523185584,1.8258126511,-0.6254649944 O,0,-2.7467447932,-0.6938373625,-0.6592781151 H,0,-2.855409437,-0.0344614081,-1.3469135683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5275 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5181 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4832 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5299 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5196 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4216 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.089 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0927 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2966 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9589 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8386 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5583 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4507 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7395 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6246 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5809 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5898 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6588 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.4678 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.8989 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8935 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.8776 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5985 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0858 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.5375 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7539 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2163 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.0701 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.2179 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.3491 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 108.8713 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.1206 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 103.9084 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.848 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.7305 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.6179 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5657 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.7892 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.2565 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.8008 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.4808 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5404 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.5175 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5031 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.3224 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3995 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4865 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4247 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 173.9844 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -58.0761 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 54.032 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 53.4157 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -178.6448 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -66.5367 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -66.4661 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 61.4733 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 173.5815 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -65.107 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 49.3413 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 170.4534 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 168.1875 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -77.3642 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 43.7478 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.379 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 167.8272 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -71.0607 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 50.005 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -69.4694 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 170.5339 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 176.1508 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 56.6765 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -63.3202 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -64.9618 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 175.5639 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 55.5672 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.5044 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -58.8896 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.4638 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -58.1374 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 64.4448 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -170.978 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 178.2199 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -59.1979 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 65.3793 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 62.9826 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -174.4352 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -49.8579 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -64.1905 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 175.1353 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 55.1908 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 58.4446 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -62.2297 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 177.8259 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 172.2889 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 51.6147 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -68.3298 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -70.3544 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 173.3495 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 56.2591 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.089388 -0.643465 -0.386406 2 6 0 2.126181 -0.836336 -0.857788 3 1 0 2.088893 -0.309595 -1.809391 4 1 0 2.040336 -1.905883 -1.046188 5 6 0 0.991732 -0.385977 0.048332 6 6 0 -0.351491 -0.516682 -0.667189 7 1 0 -0.348743 0.184458 -1.506143 8 1 0 -0.390327 -1.519563 -1.095514 9 6 0 -1.633893 -0.325202 0.144892 10 1 0 -1.651599 -1.046321 0.963631 11 6 0 -1.814708 1.073876 0.709847 12 1 0 -1.039301 1.319682 1.433661 13 1 0 -2.785766 1.148778 1.197041 14 1 0 -1.762182 1.819468 -0.087259 15 6 0 1.040933 -1.082729 1.396225 16 1 0 2.039570 -1.012678 1.825189 17 1 0 0.791356 -2.135859 1.271372 18 1 0 0.334998 -0.643240 2.098926 19 8 0 1.239932 1.033290 0.400601 20 8 0 1.252319 1.825813 -0.625465 21 8 0 -2.746745 -0.693837 -0.659278 22 1 0 -2.855409 -0.034461 -1.346914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089572 0.000000 3 H 1.771255 1.088299 0.000000 4 H 1.769046 1.089401 1.770020 0.000000 5 C 2.157651 1.520149 2.158873 2.146546 0.000000 6 C 3.454643 2.505467 2.702403 2.791837 1.527515 7 H 3.709448 2.754566 2.505617 3.207613 2.130413 8 H 3.657704 2.618421 2.849592 2.461666 2.122142 9 C 4.763712 3.924893 4.204593 4.173390 2.628102 10 H 4.945892 4.199201 4.714201 4.290525 2.874200 11 C 5.310479 4.651559 4.847541 5.179188 3.231854 12 H 4.920636 4.463119 4.791401 5.102753 2.992241 13 H 6.343254 5.682449 5.909973 6.136309 4.236094 14 H 5.449151 4.771413 4.725402 5.408967 3.530781 15 C 2.750799 2.513772 3.460047 2.764376 1.518123 16 H 2.475800 2.690160 3.702286 3.007095 2.155907 17 H 3.202565 2.829106 3.809192 2.642712 2.144309 18 H 3.709924 3.462338 4.296791 3.793968 2.168506 19 O 2.617513 2.421670 2.721790 3.372327 1.483246 20 O 3.086957 2.811520 2.580989 3.837126 2.326784 21 O 5.842725 4.879049 4.985358 4.953271 3.817289 22 H 6.052609 5.069368 4.973501 5.249855 4.107404 6 7 8 9 10 6 C 0.000000 7 H 1.093365 0.000000 8 H 1.091211 1.753292 0.000000 9 C 1.529933 2.153435 2.124044 0.000000 10 H 2.151830 3.051563 2.460659 1.091174 0.000000 11 C 2.562636 2.801915 3.466138 1.519633 2.141552 12 H 2.873827 3.226151 3.857357 2.172580 2.488736 13 H 3.489241 3.765129 4.256052 2.146263 2.481789 14 H 2.789975 2.585401 3.748025 2.161009 3.054398 15 C 2.552828 3.458424 2.906560 3.048668 2.727304 16 H 3.489288 4.270239 3.832993 4.097603 3.790533 17 H 2.772337 3.794507 2.716310 3.229437 2.692549 18 H 2.852837 3.761530 3.390942 2.792119 2.323346 19 O 2.464795 2.622990 3.378338 3.189006 3.605931 20 O 2.839229 2.456224 3.756430 3.681104 4.382592 21 O 2.401810 2.690538 2.534725 1.421626 1.989328 22 H 2.638972 2.521241 2.888834 1.949902 2.794931 11 12 13 14 15 11 C 0.000000 12 H 1.088845 0.000000 13 H 1.089000 1.770688 0.000000 14 H 1.092724 1.756571 1.773972 0.000000 15 C 3.643727 3.178105 4.434289 4.298944 0.000000 16 H 4.522516 3.882350 5.324502 5.111929 1.089125 17 H 4.172442 3.913873 4.856971 4.900106 1.089477 18 H 3.082088 2.486833 3.709972 3.904165 1.088707 19 O 3.070522 2.518757 4.105349 3.141460 2.346999 20 O 3.428574 3.122129 4.481744 3.062175 3.548454 21 O 2.422396 3.368978 2.615850 2.759216 4.326989 22 H 2.557681 3.586579 2.806530 2.493778 4.879053 16 17 18 19 20 16 H 0.000000 17 H 1.768131 0.000000 18 H 1.765498 1.766641 0.000000 19 O 2.618178 3.317073 2.552248 0.000000 20 O 3.831775 4.416483 3.789460 1.296556 0.000000 21 O 5.402133 4.280770 4.136108 4.472125 4.726763 22 H 5.914386 4.956832 4.735306 4.578834 4.566677 21 22 21 O 0.000000 22 H 0.958868 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091685 -0.659184 -0.367552 2 6 0 2.129320 -0.841983 -0.844631 3 1 0 2.098941 -0.305988 -1.791299 4 1 0 2.038105 -1.909172 -1.043587 5 6 0 0.993785 -0.393733 0.061176 6 6 0 -0.347234 -0.509844 -0.660965 7 1 0 -0.337036 0.199233 -1.493163 8 1 0 -0.390079 -1.508356 -1.099006 9 6 0 -1.631819 -0.318705 0.147738 10 1 0 -1.657007 -1.047482 0.959471 11 6 0 -1.806904 1.075946 0.725304 12 1 0 -1.033060 1.310355 1.454550 13 1 0 -2.779496 1.151812 1.209277 14 1 0 -1.746844 1.828786 -0.064423 15 6 0 1.033483 -1.103574 1.402537 16 1 0 2.030746 -1.043389 1.836168 17 1 0 0.778375 -2.154006 1.266622 18 1 0 0.327220 -0.666730 2.106557 19 8 0 1.248690 1.020655 0.427988 20 8 0 1.269815 1.822837 -0.590400 21 8 0 -2.743478 -0.673219 -0.664392 22 1 0 -2.845547 -0.006701 -1.346128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2700582 1.1144123 0.9919456 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4171939867 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4014067759 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r15.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) = -462.049932701 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 0.13565442D+03 **** Warning!!: The largest beta MO coefficient is 0.12995260D+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= 6.76D+01 1.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.50D+00 4.44D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.13D-01 8.94D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 8.73D-03 8.60D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-04 8.43D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-06 7.37D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-08 1.12D-05. 40 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-10 7.89D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.88D-13 5.82D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.39D-14 7.31D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.36D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 511 with 69 vectors. Isotropic polarizability for W= 0.000000 87.90 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 -- -19.37013 -19.32060 -19.25424 -10.36844 -10.34308 Alpha occ. eigenvalues -- -10.29366 -10.29258 -10.28874 -10.27563 -1.30696 Alpha occ. eigenvalues -- -1.13134 -0.99741 -0.89784 -0.86099 -0.81179 Alpha occ. eigenvalues -- -0.79867 -0.71778 -0.67289 -0.61287 -0.60586 Alpha occ. eigenvalues -- -0.58882 -0.57681 -0.56263 -0.53300 -0.51767 Alpha occ. eigenvalues -- -0.50237 -0.49561 -0.48627 -0.48234 -0.46448 Alpha occ. eigenvalues -- -0.45660 -0.44229 -0.43368 -0.40634 -0.36904 Alpha occ. eigenvalues -- -0.36416 -0.35759 Alpha virt. eigenvalues -- 0.02865 0.03483 0.03596 0.04234 0.05055 Alpha virt. eigenvalues -- 0.05435 0.05648 0.05943 0.06684 0.07396 Alpha virt. eigenvalues -- 0.07769 0.08094 0.08729 0.10037 0.10879 Alpha virt. eigenvalues -- 0.11022 0.11406 0.11907 0.12203 0.12715 Alpha virt. eigenvalues -- 0.12849 0.13117 0.13372 0.14309 0.14374 Alpha virt. eigenvalues -- 0.14685 0.15004 0.15564 0.16084 0.16152 Alpha virt. eigenvalues -- 0.16758 0.17446 0.18302 0.18381 0.19125 Alpha virt. eigenvalues -- 0.19449 0.19972 0.20330 0.21805 0.22022 Alpha virt. eigenvalues -- 0.22437 0.22618 0.23236 0.23956 0.24166 Alpha virt. eigenvalues -- 0.24354 0.25261 0.25567 0.25804 0.26600 Alpha virt. eigenvalues -- 0.27045 0.27335 0.27989 0.28573 0.28695 Alpha virt. eigenvalues -- 0.29014 0.29364 0.29945 0.30487 0.30656 Alpha virt. eigenvalues -- 0.31373 0.32337 0.32439 0.32784 0.33625 Alpha virt. eigenvalues -- 0.33920 0.34112 0.34683 0.35232 0.35826 Alpha virt. eigenvalues -- 0.36357 0.36592 0.37182 0.37378 0.37611 Alpha virt. eigenvalues -- 0.38219 0.38673 0.38817 0.39658 0.39869 Alpha virt. eigenvalues -- 0.40441 0.41057 0.41560 0.41741 0.42153 Alpha virt. eigenvalues -- 0.42185 0.42641 0.43985 0.44356 0.44649 Alpha virt. eigenvalues -- 0.44900 0.45592 0.45830 0.46203 0.46437 Alpha virt. eigenvalues -- 0.47398 0.47858 0.48604 0.48735 0.49135 Alpha virt. eigenvalues -- 0.49364 0.50357 0.50813 0.50931 0.51815 Alpha virt. eigenvalues -- 0.52255 0.52664 0.53232 0.53581 0.54081 Alpha virt. eigenvalues -- 0.54385 0.54540 0.55311 0.55383 0.56323 Alpha virt. eigenvalues -- 0.56572 0.57150 0.57933 0.58484 0.59275 Alpha virt. eigenvalues -- 0.59397 0.60273 0.60775 0.60977 0.61700 Alpha virt. eigenvalues -- 0.61735 0.63040 0.63594 0.63874 0.64611 Alpha virt. eigenvalues -- 0.65516 0.66214 0.66769 0.67610 0.68415 Alpha virt. eigenvalues -- 0.68957 0.69242 0.69971 0.70808 0.71337 Alpha virt. eigenvalues -- 0.72018 0.72539 0.73154 0.74299 0.74493 Alpha virt. eigenvalues -- 0.75996 0.76379 0.77058 0.77438 0.77833 Alpha virt. eigenvalues -- 0.78419 0.79069 0.79610 0.80278 0.80951 Alpha virt. eigenvalues -- 0.81291 0.81445 0.82150 0.83193 0.83803 Alpha virt. eigenvalues -- 0.84414 0.85010 0.85761 0.86509 0.87437 Alpha virt. eigenvalues -- 0.87597 0.87667 0.88645 0.89325 0.89643 Alpha virt. eigenvalues -- 0.90242 0.90672 0.91009 0.91689 0.92797 Alpha virt. eigenvalues -- 0.92920 0.93672 0.94391 0.95226 0.96060 Alpha virt. eigenvalues -- 0.96160 0.96956 0.97584 0.98121 0.98567 Alpha virt. eigenvalues -- 0.98935 0.99630 1.00703 1.01323 1.01611 Alpha virt. eigenvalues -- 1.02682 1.02883 1.03716 1.04328 1.04775 Alpha virt. eigenvalues -- 1.05282 1.05970 1.06106 1.07314 1.07789 Alpha virt. eigenvalues -- 1.07943 1.09945 1.10259 1.11088 1.11471 Alpha virt. eigenvalues -- 1.11988 1.12068 1.12729 1.13753 1.14536 Alpha virt. eigenvalues -- 1.15007 1.16040 1.16382 1.16841 1.17749 Alpha virt. eigenvalues -- 1.18459 1.18503 1.19631 1.19848 1.21194 Alpha virt. eigenvalues -- 1.22297 1.22644 1.23118 1.23504 1.24120 Alpha virt. eigenvalues -- 1.25186 1.26044 1.27003 1.27940 1.28614 Alpha virt. eigenvalues -- 1.29450 1.30291 1.30817 1.32605 1.32690 Alpha virt. eigenvalues -- 1.33701 1.33890 1.34764 1.35467 1.35870 Alpha virt. eigenvalues -- 1.36177 1.37225 1.38235 1.39263 1.39759 Alpha virt. eigenvalues -- 1.40201 1.41325 1.41596 1.42580 1.43001 Alpha virt. eigenvalues -- 1.43333 1.44492 1.44794 1.45899 1.46181 Alpha virt. eigenvalues -- 1.46234 1.47558 1.48019 1.50017 1.50836 Alpha virt. eigenvalues -- 1.51406 1.52183 1.52650 1.53627 1.54167 Alpha virt. eigenvalues -- 1.55524 1.55951 1.56802 1.56990 1.58092 Alpha virt. eigenvalues -- 1.58829 1.59128 1.59665 1.60052 1.60996 Alpha virt. eigenvalues -- 1.61272 1.62131 1.63119 1.63442 1.64535 Alpha virt. eigenvalues -- 1.65201 1.65499 1.65728 1.66173 1.66742 Alpha virt. eigenvalues -- 1.67049 1.68691 1.68902 1.70550 1.71084 Alpha virt. eigenvalues -- 1.72350 1.72674 1.73501 1.74184 1.74566 Alpha virt. eigenvalues -- 1.74990 1.75919 1.76371 1.77157 1.77972 Alpha virt. eigenvalues -- 1.78406 1.78968 1.79431 1.79732 1.80410 Alpha virt. eigenvalues -- 1.81139 1.81936 1.82562 1.84694 1.85685 Alpha virt. eigenvalues -- 1.86123 1.86326 1.87310 1.88164 1.89074 Alpha virt. eigenvalues -- 1.89605 1.91365 1.92470 1.92846 1.93244 Alpha virt. eigenvalues -- 1.93403 1.95339 1.96506 1.97267 1.98215 Alpha virt. eigenvalues -- 1.98896 1.99787 2.01848 2.02544 2.02877 Alpha virt. eigenvalues -- 2.03822 2.04541 2.05368 2.05725 2.06699 Alpha virt. eigenvalues -- 2.08132 2.08519 2.09625 2.11781 2.12555 Alpha virt. eigenvalues -- 2.13113 2.14143 2.14412 2.15559 2.16886 Alpha virt. eigenvalues -- 2.17563 2.18360 2.19117 2.20467 2.20717 Alpha virt. eigenvalues -- 2.22540 2.22712 2.23198 2.24536 2.25657 Alpha virt. eigenvalues -- 2.27112 2.28248 2.28627 2.30140 2.30916 Alpha virt. eigenvalues -- 2.31813 2.33289 2.34187 2.34354 2.35511 Alpha virt. eigenvalues -- 2.36686 2.37680 2.38732 2.39955 2.40012 Alpha virt. eigenvalues -- 2.42579 2.43710 2.44486 2.45097 2.47831 Alpha virt. eigenvalues -- 2.48692 2.50706 2.51803 2.55074 2.56802 Alpha virt. eigenvalues -- 2.58232 2.58465 2.60375 2.61134 2.63352 Alpha virt. eigenvalues -- 2.65665 2.66506 2.67604 2.69666 2.71518 Alpha virt. eigenvalues -- 2.73175 2.74683 2.80066 2.80447 2.82713 Alpha virt. eigenvalues -- 2.83085 2.86459 2.86848 2.88990 2.91839 Alpha virt. eigenvalues -- 2.93461 2.96407 2.97091 2.99759 3.01027 Alpha virt. eigenvalues -- 3.01331 3.03928 3.05026 3.08046 3.09070 Alpha virt. eigenvalues -- 3.10385 3.17787 3.18080 3.19947 3.20376 Alpha virt. eigenvalues -- 3.25304 3.27210 3.27738 3.30577 3.32007 Alpha virt. eigenvalues -- 3.33219 3.33702 3.34751 3.36002 3.38145 Alpha virt. eigenvalues -- 3.39106 3.40326 3.41722 3.42977 3.44158 Alpha virt. eigenvalues -- 3.45449 3.47009 3.47556 3.48545 3.49391 Alpha virt. eigenvalues -- 3.49996 3.51235 3.52116 3.52955 3.54290 Alpha virt. eigenvalues -- 3.55557 3.56374 3.58623 3.59734 3.60203 Alpha virt. eigenvalues -- 3.61672 3.62579 3.62976 3.64010 3.66038 Alpha virt. eigenvalues -- 3.66438 3.67553 3.68406 3.68826 3.70669 Alpha virt. eigenvalues -- 3.71324 3.72850 3.73872 3.74451 3.74743 Alpha virt. eigenvalues -- 3.76015 3.78925 3.79366 3.80191 3.80657 Alpha virt. eigenvalues -- 3.82034 3.83748 3.84371 3.85101 3.86245 Alpha virt. eigenvalues -- 3.87011 3.88089 3.89702 3.90259 3.92710 Alpha virt. eigenvalues -- 3.93545 3.94695 3.94955 3.95929 3.96868 Alpha virt. eigenvalues -- 3.97393 3.99338 3.99566 4.00723 4.02888 Alpha virt. eigenvalues -- 4.04938 4.05530 4.06743 4.07297 4.08117 Alpha virt. eigenvalues -- 4.09525 4.11175 4.11980 4.12506 4.12876 Alpha virt. eigenvalues -- 4.14847 4.15614 4.16515 4.17080 4.20537 Alpha virt. eigenvalues -- 4.21625 4.21946 4.23577 4.25265 4.26955 Alpha virt. eigenvalues -- 4.29345 4.30462 4.32212 4.34498 4.35826 Alpha virt. eigenvalues -- 4.36747 4.37119 4.38527 4.41605 4.43110 Alpha virt. eigenvalues -- 4.43848 4.44681 4.46464 4.48176 4.49927 Alpha virt. eigenvalues -- 4.51042 4.52534 4.53107 4.55447 4.56327 Alpha virt. eigenvalues -- 4.57243 4.57907 4.58873 4.61259 4.61707 Alpha virt. eigenvalues -- 4.61843 4.65711 4.66260 4.67072 4.68176 Alpha virt. eigenvalues -- 4.69080 4.70536 4.71863 4.74623 4.75115 Alpha virt. eigenvalues -- 4.75749 4.76428 4.77377 4.78410 4.80157 Alpha virt. eigenvalues -- 4.81218 4.84357 4.85194 4.85697 4.88705 Alpha virt. eigenvalues -- 4.90185 4.91138 4.93111 4.94193 4.95197 Alpha virt. eigenvalues -- 4.96307 4.98313 4.99315 5.02542 5.04334 Alpha virt. eigenvalues -- 5.05898 5.06999 5.07713 5.08513 5.10490 Alpha virt. eigenvalues -- 5.11413 5.13074 5.14275 5.16177 5.16650 Alpha virt. eigenvalues -- 5.17343 5.19150 5.20733 5.22022 5.23293 Alpha virt. eigenvalues -- 5.26348 5.27201 5.28540 5.29718 5.31544 Alpha virt. eigenvalues -- 5.32255 5.33195 5.34821 5.36695 5.37326 Alpha virt. eigenvalues -- 5.39392 5.40669 5.43639 5.44994 5.45789 Alpha virt. eigenvalues -- 5.48947 5.49042 5.50788 5.53670 5.54670 Alpha virt. eigenvalues -- 5.58927 5.59618 5.61371 5.64430 5.66347 Alpha virt. eigenvalues -- 5.68843 5.70957 5.73680 5.81239 5.83623 Alpha virt. eigenvalues -- 5.87154 5.87541 5.88166 5.88727 5.90160 Alpha virt. eigenvalues -- 5.93270 5.96149 5.97004 5.98711 6.01647 Alpha virt. eigenvalues -- 6.02345 6.05356 6.07314 6.09262 6.10169 Alpha virt. eigenvalues -- 6.11857 6.14323 6.26772 6.30198 6.33787 Alpha virt. eigenvalues -- 6.37734 6.39917 6.41514 6.47807 6.52169 Alpha virt. eigenvalues -- 6.56028 6.59105 6.60707 6.62346 6.63498 Alpha virt. eigenvalues -- 6.64422 6.66237 6.67672 6.69736 6.72009 Alpha virt. eigenvalues -- 6.73602 6.75803 6.79776 6.81508 6.86915 Alpha virt. eigenvalues -- 6.87600 6.94598 7.01110 7.04709 7.05930 Alpha virt. eigenvalues -- 7.09807 7.14888 7.17870 7.21673 7.24015 Alpha virt. eigenvalues -- 7.28429 7.32652 7.37094 7.43917 7.50662 Alpha virt. eigenvalues -- 7.51847 7.59814 7.83493 7.90823 8.03224 Alpha virt. eigenvalues -- 8.28179 8.41832 13.83190 16.22255 16.43489 Alpha virt. eigenvalues -- 17.51118 17.74182 17.87524 18.34346 18.81189 Alpha virt. eigenvalues -- 19.83205 Beta occ. eigenvalues -- -19.36104 -19.30396 -19.25422 -10.36879 -10.34309 Beta occ. eigenvalues -- -10.29366 -10.29239 -10.28854 -10.27561 -1.27828 Beta occ. eigenvalues -- -1.13127 -0.97687 -0.88282 -0.85449 -0.81067 Beta occ. eigenvalues -- -0.79804 -0.71599 -0.66336 -0.60792 -0.58627 Beta occ. eigenvalues -- -0.57794 -0.56605 -0.54499 -0.52624 -0.50803 Beta occ. eigenvalues -- -0.49831 -0.49346 -0.48500 -0.46868 -0.46190 Beta occ. eigenvalues -- -0.44968 -0.43872 -0.42969 -0.40370 -0.36379 Beta occ. eigenvalues -- -0.34552 Beta virt. eigenvalues -- -0.03064 0.02868 0.03495 0.03611 0.04240 Beta virt. eigenvalues -- 0.05061 0.05461 0.05645 0.05968 0.06678 Beta virt. eigenvalues -- 0.07407 0.07803 0.08114 0.08725 0.10068 Beta virt. eigenvalues -- 0.10931 0.11050 0.11415 0.11925 0.12285 Beta virt. eigenvalues -- 0.12729 0.12873 0.13131 0.13415 0.14348 Beta virt. eigenvalues -- 0.14403 0.14730 0.15038 0.15591 0.16091 Beta virt. eigenvalues -- 0.16164 0.16795 0.17576 0.18423 0.18584 Beta virt. eigenvalues -- 0.19133 0.19480 0.20192 0.20360 0.21843 Beta virt. eigenvalues -- 0.22183 0.22555 0.22989 0.23353 0.23972 Beta virt. eigenvalues -- 0.24253 0.24443 0.25276 0.25587 0.25888 Beta virt. eigenvalues -- 0.26648 0.27191 0.27483 0.28134 0.28659 Beta virt. eigenvalues -- 0.28991 0.29094 0.29397 0.30116 0.30533 Beta virt. eigenvalues -- 0.30758 0.31542 0.32363 0.32471 0.32825 Beta virt. eigenvalues -- 0.33648 0.34009 0.34149 0.34762 0.35242 Beta virt. eigenvalues -- 0.35847 0.36397 0.36589 0.37208 0.37451 Beta virt. eigenvalues -- 0.37619 0.38287 0.38733 0.38815 0.39673 Beta virt. eigenvalues -- 0.39887 0.40496 0.41075 0.41562 0.41768 Beta virt. eigenvalues -- 0.42169 0.42210 0.42651 0.44027 0.44381 Beta virt. eigenvalues -- 0.44647 0.44918 0.45599 0.45861 0.46214 Beta virt. eigenvalues -- 0.46440 0.47437 0.47952 0.48640 0.48759 Beta virt. eigenvalues -- 0.49157 0.49411 0.50380 0.50848 0.50936 Beta virt. eigenvalues -- 0.51839 0.52298 0.52692 0.53245 0.53612 Beta virt. eigenvalues -- 0.54098 0.54442 0.54559 0.55345 0.55383 Beta virt. eigenvalues -- 0.56359 0.56668 0.57136 0.57951 0.58518 Beta virt. eigenvalues -- 0.59308 0.59389 0.60281 0.60782 0.61033 Beta virt. eigenvalues -- 0.61716 0.61750 0.63077 0.63640 0.63943 Beta virt. eigenvalues -- 0.64664 0.65564 0.66249 0.66833 0.67676 Beta virt. eigenvalues -- 0.68469 0.69043 0.69275 0.69991 0.70933 Beta virt. eigenvalues -- 0.71387 0.72031 0.72610 0.73194 0.74309 Beta virt. eigenvalues -- 0.74572 0.76330 0.76411 0.77096 0.77462 Beta virt. eigenvalues -- 0.77904 0.78555 0.79129 0.79629 0.80357 Beta virt. eigenvalues -- 0.81031 0.81313 0.81548 0.82203 0.83247 Beta virt. eigenvalues -- 0.83846 0.84499 0.85045 0.85790 0.86598 Beta virt. eigenvalues -- 0.87462 0.87688 0.87778 0.88683 0.89435 Beta virt. eigenvalues -- 0.89699 0.90281 0.90693 0.91063 0.91720 Beta virt. eigenvalues -- 0.92879 0.92971 0.93826 0.94443 0.95333 Beta virt. eigenvalues -- 0.96219 0.96244 0.97098 0.97660 0.98157 Beta virt. eigenvalues -- 0.98638 0.98988 0.99717 1.00790 1.01385 Beta virt. eigenvalues -- 1.01650 1.02746 1.02918 1.03855 1.04388 Beta virt. eigenvalues -- 1.04851 1.05312 1.06112 1.06162 1.07361 Beta virt. eigenvalues -- 1.07877 1.08012 1.09991 1.10283 1.11128 Beta virt. eigenvalues -- 1.11542 1.11993 1.12118 1.12818 1.13807 Beta virt. eigenvalues -- 1.14566 1.15052 1.16104 1.16395 1.16900 Beta virt. eigenvalues -- 1.17809 1.18467 1.18519 1.19727 1.19899 Beta virt. eigenvalues -- 1.21309 1.22343 1.22691 1.23162 1.23600 Beta virt. eigenvalues -- 1.24151 1.25281 1.26101 1.27050 1.27994 Beta virt. eigenvalues -- 1.28642 1.29473 1.30323 1.30843 1.32673 Beta virt. eigenvalues -- 1.32727 1.33769 1.33931 1.34793 1.35552 Beta virt. eigenvalues -- 1.35970 1.36224 1.37266 1.38246 1.39311 Beta virt. eigenvalues -- 1.39849 1.40296 1.41458 1.41652 1.42634 Beta virt. eigenvalues -- 1.43046 1.43430 1.44623 1.44812 1.46012 Beta virt. eigenvalues -- 1.46228 1.46269 1.47619 1.48325 1.50134 Beta virt. eigenvalues -- 1.50861 1.51491 1.52248 1.52717 1.53728 Beta virt. eigenvalues -- 1.54239 1.55581 1.56036 1.56851 1.57079 Beta virt. eigenvalues -- 1.58139 1.58919 1.59173 1.59694 1.60089 Beta virt. eigenvalues -- 1.61110 1.61301 1.62247 1.63196 1.63512 Beta virt. eigenvalues -- 1.64597 1.65231 1.65540 1.65804 1.66262 Beta virt. eigenvalues -- 1.66779 1.67194 1.68745 1.69019 1.70625 Beta virt. eigenvalues -- 1.71130 1.72399 1.72726 1.73609 1.74225 Beta virt. eigenvalues -- 1.74614 1.75015 1.75979 1.76452 1.77301 Beta virt. eigenvalues -- 1.78064 1.78521 1.78993 1.79627 1.79767 Beta virt. eigenvalues -- 1.80496 1.81215 1.82034 1.82622 1.84790 Beta virt. eigenvalues -- 1.85750 1.86215 1.86470 1.87401 1.88272 Beta virt. eigenvalues -- 1.89128 1.89760 1.91427 1.92584 1.93033 Beta virt. eigenvalues -- 1.93300 1.93555 1.95397 1.96580 1.97484 Beta virt. eigenvalues -- 1.98334 1.98974 1.99883 2.01988 2.02667 Beta virt. eigenvalues -- 2.03020 2.03919 2.04605 2.05488 2.05898 Beta virt. eigenvalues -- 2.06774 2.08366 2.08611 2.09753 2.12123 Beta virt. eigenvalues -- 2.12748 2.13236 2.14237 2.14644 2.15795 Beta virt. eigenvalues -- 2.17348 2.17726 2.18567 2.19302 2.20607 Beta virt. eigenvalues -- 2.21029 2.22638 2.22905 2.23543 2.24714 Beta virt. eigenvalues -- 2.25987 2.27294 2.28468 2.29098 2.30559 Beta virt. eigenvalues -- 2.31182 2.32131 2.33470 2.34476 2.34571 Beta virt. eigenvalues -- 2.36221 2.36967 2.37899 2.38889 2.40347 Beta virt. eigenvalues -- 2.40549 2.42795 2.44171 2.44671 2.45500 Beta virt. eigenvalues -- 2.48053 2.48938 2.50982 2.51956 2.55288 Beta virt. eigenvalues -- 2.57141 2.58479 2.58878 2.60601 2.61412 Beta virt. eigenvalues -- 2.63652 2.66105 2.66958 2.67808 2.70056 Beta virt. eigenvalues -- 2.71840 2.73437 2.74980 2.80428 2.80595 Beta virt. eigenvalues -- 2.82827 2.83338 2.86615 2.87174 2.89139 Beta virt. eigenvalues -- 2.92006 2.93493 2.96532 2.97310 3.00051 Beta virt. eigenvalues -- 3.01319 3.01511 3.04162 3.05286 3.08324 Beta virt. eigenvalues -- 3.09385 3.10785 3.17966 3.18318 3.20067 Beta virt. eigenvalues -- 3.20482 3.25778 3.27419 3.28193 3.31159 Beta virt. eigenvalues -- 3.32088 3.33556 3.33847 3.34937 3.36043 Beta virt. eigenvalues -- 3.38242 3.39226 3.40423 3.41787 3.43054 Beta virt. eigenvalues -- 3.44372 3.45552 3.47131 3.47627 3.48677 Beta virt. eigenvalues -- 3.49437 3.50080 3.51446 3.52286 3.53048 Beta virt. eigenvalues -- 3.54391 3.55668 3.56454 3.58688 3.59776 Beta virt. eigenvalues -- 3.60252 3.61736 3.62624 3.63046 3.64043 Beta virt. eigenvalues -- 3.66112 3.66502 3.67679 3.68434 3.68997 Beta virt. eigenvalues -- 3.70770 3.71372 3.72915 3.73924 3.74521 Beta virt. eigenvalues -- 3.74797 3.76098 3.78962 3.79456 3.80240 Beta virt. eigenvalues -- 3.80716 3.82101 3.83817 3.84394 3.85163 Beta virt. eigenvalues -- 3.86285 3.87053 3.88124 3.89772 3.90317 Beta virt. eigenvalues -- 3.92767 3.93590 3.94713 3.95030 3.96018 Beta virt. eigenvalues -- 3.96967 3.97507 3.99386 3.99622 4.00830 Beta virt. eigenvalues -- 4.02935 4.04996 4.05547 4.06875 4.07353 Beta virt. eigenvalues -- 4.08144 4.09621 4.11236 4.12065 4.12610 Beta virt. eigenvalues -- 4.12963 4.14895 4.15663 4.16572 4.17186 Beta virt. eigenvalues -- 4.20584 4.21689 4.22009 4.23642 4.25331 Beta virt. eigenvalues -- 4.27048 4.29421 4.30579 4.32423 4.34538 Beta virt. eigenvalues -- 4.35865 4.36888 4.37172 4.38657 4.41734 Beta virt. eigenvalues -- 4.43149 4.43983 4.45059 4.46509 4.48333 Beta virt. eigenvalues -- 4.49975 4.51195 4.52916 4.53166 4.55666 Beta virt. eigenvalues -- 4.56381 4.57330 4.58212 4.59210 4.61319 Beta virt. eigenvalues -- 4.61809 4.62641 4.65910 4.66326 4.67396 Beta virt. eigenvalues -- 4.68430 4.69228 4.70881 4.71929 4.74997 Beta virt. eigenvalues -- 4.75169 4.76044 4.76723 4.77774 4.78649 Beta virt. eigenvalues -- 4.80377 4.81343 4.84429 4.85325 4.86319 Beta virt. eigenvalues -- 4.88791 4.90228 4.91327 4.93964 4.94371 Beta virt. eigenvalues -- 4.95330 4.96467 4.98515 4.99457 5.02740 Beta virt. eigenvalues -- 5.04498 5.05948 5.07010 5.07807 5.08633 Beta virt. eigenvalues -- 5.10539 5.11573 5.13135 5.14452 5.16267 Beta virt. eigenvalues -- 5.16719 5.17537 5.19216 5.20753 5.22106 Beta virt. eigenvalues -- 5.23364 5.26397 5.27257 5.28614 5.29795 Beta virt. eigenvalues -- 5.31635 5.32325 5.33266 5.34891 5.36735 Beta virt. eigenvalues -- 5.37405 5.39488 5.40739 5.43690 5.45023 Beta virt. eigenvalues -- 5.45824 5.49011 5.49087 5.50845 5.53720 Beta virt. eigenvalues -- 5.54758 5.59023 5.59665 5.61420 5.64519 Beta virt. eigenvalues -- 5.66391 5.68931 5.70984 5.73810 5.81691 Beta virt. eigenvalues -- 5.83920 5.87214 5.87712 5.88238 5.89122 Beta virt. eigenvalues -- 5.90204 5.93339 5.96306 5.97257 5.98803 Beta virt. eigenvalues -- 6.02016 6.02646 6.05725 6.07775 6.09839 Beta virt. eigenvalues -- 6.11292 6.12880 6.14721 6.27634 6.32910 Beta virt. eigenvalues -- 6.37244 6.39795 6.40826 6.41948 6.47998 Beta virt. eigenvalues -- 6.53928 6.56972 6.59793 6.60887 6.63441 Beta virt. eigenvalues -- 6.63979 6.64849 6.66850 6.68213 6.70964 Beta virt. eigenvalues -- 6.73179 6.75195 6.77094 6.79885 6.82585 Beta virt. eigenvalues -- 6.92052 6.92755 6.96048 7.01152 7.05997 Beta virt. eigenvalues -- 7.09235 7.11993 7.14988 7.18026 7.23412 Beta virt. eigenvalues -- 7.27773 7.29609 7.32742 7.39896 7.45398 Beta virt. eigenvalues -- 7.51805 7.53842 7.59945 7.84514 7.90987 Beta virt. eigenvalues -- 8.04531 8.28190 8.42859 13.85894 16.23509 Beta virt. eigenvalues -- 16.43548 17.51113 17.74181 17.87572 18.34386 Beta virt. eigenvalues -- 18.81204 19.83241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416389 0.464060 -0.014664 0.005729 -0.035383 -0.019378 2 C 0.464060 7.217054 0.480122 0.478249 -0.593251 -0.000638 3 H -0.014664 0.480122 0.384389 0.011287 -0.107583 -0.007033 4 H 0.005729 0.478249 0.011287 0.381709 -0.033318 -0.025486 5 C -0.035383 -0.593251 -0.107583 -0.033318 6.744780 -0.602822 6 C -0.019378 -0.000638 -0.007033 -0.025486 -0.602822 6.497376 7 H -0.009988 -0.145780 -0.026252 -0.007026 -0.098219 0.316437 8 H 0.001393 -0.041393 -0.004026 -0.019169 -0.139015 0.378339 9 C -0.003470 0.005493 0.001515 0.008964 0.195834 0.021430 10 H -0.000246 0.000326 -0.000418 0.000231 0.032518 -0.063271 11 C 0.002170 0.007892 0.000011 0.003123 -0.047603 0.053064 12 H 0.000914 -0.007540 -0.001316 0.000214 -0.009654 -0.028473 13 H 0.000152 0.002931 0.000195 0.000182 -0.021661 0.021173 14 H 0.000544 0.003194 0.000000 0.000073 0.023952 0.001452 15 C -0.031841 -0.203482 -0.000575 -0.031763 -0.845793 -0.034849 16 H -0.020861 -0.063560 0.001272 -0.006649 -0.205093 0.039300 17 H -0.000311 -0.043481 -0.005431 -0.008890 -0.044804 0.017129 18 H -0.003936 0.028644 0.003497 0.002859 -0.006475 -0.096268 19 O -0.030270 -0.011559 0.016676 -0.009803 -0.356011 0.144769 20 O 0.003831 -0.005757 0.012785 -0.005213 -0.124353 0.007421 21 O -0.000608 -0.004365 0.000584 -0.000161 -0.000935 0.085518 22 H 0.000399 0.002017 -0.000382 0.000239 -0.003284 -0.004902 7 8 9 10 11 12 1 H -0.009988 0.001393 -0.003470 -0.000246 0.002170 0.000914 2 C -0.145780 -0.041393 0.005493 0.000326 0.007892 -0.007540 3 H -0.026252 -0.004026 0.001515 -0.000418 0.000011 -0.001316 4 H -0.007026 -0.019169 0.008964 0.000231 0.003123 0.000214 5 C -0.098219 -0.139015 0.195834 0.032518 -0.047603 -0.009654 6 C 0.316437 0.378339 0.021430 -0.063271 0.053064 -0.028473 7 H 0.776290 -0.077988 -0.111928 0.016490 -0.046621 0.013672 8 H -0.077988 0.741435 -0.186717 -0.030882 0.012575 0.004451 9 C -0.111928 -0.186717 5.964377 0.361936 -0.064771 0.024599 10 H 0.016490 -0.030882 0.361936 0.527451 -0.108353 0.007534 11 C -0.046621 0.012575 -0.064771 -0.108353 6.016041 0.346421 12 H 0.013672 0.004451 0.024599 0.007534 0.346421 0.383680 13 H -0.010474 0.000536 -0.081311 -0.036825 0.469091 -0.029463 14 H -0.023453 -0.001910 -0.041246 -0.005498 0.389110 -0.008019 15 C 0.048296 0.044180 -0.057030 0.007390 -0.018884 -0.003967 16 H 0.004629 0.006431 0.008139 0.002885 -0.002702 -0.002857 17 H 0.013330 0.000044 -0.009439 -0.006240 -0.002148 -0.000039 18 H -0.004241 -0.011408 -0.007958 -0.007898 0.005706 -0.006517 19 O -0.004752 0.006213 -0.003505 -0.006231 -0.004516 0.009979 20 O -0.025520 0.022205 -0.020575 -0.001194 0.015205 0.011001 21 O 0.061106 0.033549 -0.579550 0.021749 -0.003157 -0.007700 22 H -0.048912 0.020771 0.030294 -0.034627 0.045967 0.000842 13 14 15 16 17 18 1 H 0.000152 0.000544 -0.031841 -0.020861 -0.000311 -0.003936 2 C 0.002931 0.003194 -0.203482 -0.063560 -0.043481 0.028644 3 H 0.000195 0.000000 -0.000575 0.001272 -0.005431 0.003497 4 H 0.000182 0.000073 -0.031763 -0.006649 -0.008890 0.002859 5 C -0.021661 0.023952 -0.845793 -0.205093 -0.044804 -0.006475 6 C 0.021173 0.001452 -0.034849 0.039300 0.017129 -0.096268 7 H -0.010474 -0.023453 0.048296 0.004629 0.013330 -0.004241 8 H 0.000536 -0.001910 0.044180 0.006431 0.000044 -0.011408 9 C -0.081311 -0.041246 -0.057030 0.008139 -0.009439 -0.007958 10 H -0.036825 -0.005498 0.007390 0.002885 -0.006240 -0.007898 11 C 0.469091 0.389110 -0.018884 -0.002702 -0.002148 0.005706 12 H -0.029463 -0.008019 -0.003967 -0.002857 -0.000039 -0.006517 13 H 0.469358 -0.001443 0.001539 -0.000219 -0.000287 0.002121 14 H -0.001443 0.383014 -0.002784 -0.000958 0.000250 0.002307 15 C 0.001539 -0.002784 7.037944 0.582611 0.407512 0.330492 16 H -0.000219 -0.000958 0.582611 0.515152 -0.002337 -0.043726 17 H -0.000287 0.000250 0.407512 -0.002337 0.392396 -0.030284 18 H 0.002121 0.002307 0.330492 -0.043726 -0.030284 0.515606 19 O 0.002313 -0.000982 0.077362 0.034181 -0.005036 0.025278 20 O 0.003565 -0.003211 0.020299 -0.003485 0.001040 -0.006361 21 O 0.009170 0.012880 0.009273 0.000524 0.000155 0.001441 22 H 0.019028 0.007402 -0.003048 -0.000466 -0.000355 0.000198 19 20 21 22 1 H -0.030270 0.003831 -0.000608 0.000399 2 C -0.011559 -0.005757 -0.004365 0.002017 3 H 0.016676 0.012785 0.000584 -0.000382 4 H -0.009803 -0.005213 -0.000161 0.000239 5 C -0.356011 -0.124353 -0.000935 -0.003284 6 C 0.144769 0.007421 0.085518 -0.004902 7 H -0.004752 -0.025520 0.061106 -0.048912 8 H 0.006213 0.022205 0.033549 0.020771 9 C -0.003505 -0.020575 -0.579550 0.030294 10 H -0.006231 -0.001194 0.021749 -0.034627 11 C -0.004516 0.015205 -0.003157 0.045967 12 H 0.009979 0.011001 -0.007700 0.000842 13 H 0.002313 0.003565 0.009170 0.019028 14 H -0.000982 -0.003211 0.012880 0.007402 15 C 0.077362 0.020299 0.009273 -0.003048 16 H 0.034181 -0.003485 0.000524 -0.000466 17 H -0.005036 0.001040 0.000155 -0.000355 18 H 0.025278 -0.006361 0.001441 0.000198 19 O 8.785082 -0.331513 -0.005059 0.000563 20 O -0.331513 8.875993 -0.000432 0.001121 21 O -0.005059 -0.000432 9.002469 0.132350 22 H 0.000563 0.001121 0.132350 0.718712 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003983 0.003821 0.002087 -0.004107 -0.013851 0.000418 2 C 0.003821 0.011420 -0.000657 0.000004 -0.016391 0.007830 3 H 0.002087 -0.000657 0.001935 -0.001703 -0.008338 0.001564 4 H -0.004107 0.000004 -0.001703 0.002124 0.010629 0.001028 5 C -0.013851 -0.016391 -0.008338 0.010629 -0.023040 0.041528 6 C 0.000418 0.007830 0.001564 0.001028 0.041528 0.012247 7 H -0.001217 -0.006588 -0.004547 0.002555 0.023939 -0.016239 8 H 0.002292 0.017157 0.006463 -0.006376 -0.032004 -0.003099 9 C -0.000792 -0.004796 -0.001812 0.001268 0.005667 -0.010738 10 H -0.000044 -0.000384 -0.000176 0.000051 0.004821 -0.001865 11 C 0.000039 0.002086 0.000253 -0.000143 -0.005299 0.006184 12 H 0.000076 0.000720 0.000122 -0.000128 0.004816 -0.003905 13 H 0.000020 0.000657 0.000061 0.000051 -0.004336 0.003815 14 H -0.000050 -0.000472 -0.000063 0.000009 0.002890 -0.002591 15 C 0.003800 0.005215 0.003465 -0.004906 -0.019446 -0.006116 16 H 0.002306 0.005051 0.000957 -0.001801 -0.016528 0.000090 17 H -0.000321 -0.001739 0.000076 0.000040 0.006635 -0.002195 18 H -0.000534 -0.002007 -0.000342 0.000731 0.005094 -0.000168 19 O 0.006251 -0.013710 0.002291 -0.001228 0.011071 -0.023033 20 O -0.003978 -0.007758 -0.006244 0.002334 0.028568 -0.003436 21 O 0.000003 -0.000148 0.000018 0.000032 -0.004377 0.004002 22 H 0.000032 0.000267 0.000083 -0.000056 0.001803 -0.001528 7 8 9 10 11 12 1 H -0.001217 0.002292 -0.000792 -0.000044 0.000039 0.000076 2 C -0.006588 0.017157 -0.004796 -0.000384 0.002086 0.000720 3 H -0.004547 0.006463 -0.001812 -0.000176 0.000253 0.000122 4 H 0.002555 -0.006376 0.001268 0.000051 -0.000143 -0.000128 5 C 0.023939 -0.032004 0.005667 0.004821 -0.005299 0.004816 6 C -0.016239 -0.003099 -0.010738 -0.001865 0.006184 -0.003905 7 H 0.024472 -0.037724 0.020470 0.003560 -0.004897 0.000081 8 H -0.037724 0.080057 -0.034249 -0.006619 0.005476 -0.000392 9 C 0.020470 -0.034249 0.037808 0.008380 -0.013341 0.003248 10 H 0.003560 -0.006619 0.008380 -0.001106 -0.002179 0.000567 11 C -0.004897 0.005476 -0.013341 -0.002179 0.022781 -0.002000 12 H 0.000081 -0.000392 0.003248 0.000567 -0.002000 -0.001850 13 H -0.002396 0.002195 -0.012375 -0.002843 0.003951 -0.002993 14 H 0.001095 -0.001137 0.006932 0.000629 -0.006321 0.001073 15 C -0.004498 0.006537 -0.005986 -0.001483 0.002805 -0.000549 16 H -0.001131 0.002690 -0.002336 -0.000658 0.000536 -0.000023 17 H -0.000042 -0.001324 0.001161 0.000853 -0.000102 -0.000066 18 H 0.001118 -0.003244 0.003176 0.000332 -0.001088 0.000474 19 O 0.008536 -0.007938 0.013495 0.001090 -0.009237 0.001266 20 O -0.008804 0.005245 -0.007724 -0.000981 0.005734 -0.002361 21 O -0.001944 0.004402 -0.005784 -0.001644 0.001233 0.000028 22 H -0.000081 -0.000095 0.000918 -0.000012 -0.000352 -0.000189 13 14 15 16 17 18 1 H 0.000020 -0.000050 0.003800 0.002306 -0.000321 -0.000534 2 C 0.000657 -0.000472 0.005215 0.005051 -0.001739 -0.002007 3 H 0.000061 -0.000063 0.003465 0.000957 0.000076 -0.000342 4 H 0.000051 0.000009 -0.004906 -0.001801 0.000040 0.000731 5 C -0.004336 0.002890 -0.019446 -0.016528 0.006635 0.005094 6 C 0.003815 -0.002591 -0.006116 0.000090 -0.002195 -0.000168 7 H -0.002396 0.001095 -0.004498 -0.001131 -0.000042 0.001118 8 H 0.002195 -0.001137 0.006537 0.002690 -0.001324 -0.003244 9 C -0.012375 0.006932 -0.005986 -0.002336 0.001161 0.003176 10 H -0.002843 0.000629 -0.001483 -0.000658 0.000853 0.000332 11 C 0.003951 -0.006321 0.002805 0.000536 -0.000102 -0.001088 12 H -0.002993 0.001073 -0.000549 -0.000023 -0.000066 0.000474 13 H 0.016420 -0.005048 0.001447 0.000110 -0.000041 -0.000083 14 H -0.005048 -0.001897 -0.000576 -0.000089 0.000040 0.000031 15 C 0.001447 -0.000576 0.019280 0.006290 -0.004591 -0.003041 16 H 0.000110 -0.000089 0.006290 0.007838 -0.001101 -0.004679 17 H -0.000041 0.000040 -0.004591 -0.001101 -0.001767 0.004000 18 H -0.000083 0.000031 -0.003041 -0.004679 0.004000 0.000871 19 O -0.003770 0.000940 0.006449 0.004182 0.000546 -0.000109 20 O 0.003169 -0.001214 0.000307 -0.000375 -0.000040 -0.000241 21 O 0.001821 -0.000510 0.000932 0.000110 0.000022 -0.000215 22 H -0.000059 -0.000226 -0.000110 0.000030 -0.000026 -0.000022 19 20 21 22 1 H 0.006251 -0.003978 0.000003 0.000032 2 C -0.013710 -0.007758 -0.000148 0.000267 3 H 0.002291 -0.006244 0.000018 0.000083 4 H -0.001228 0.002334 0.000032 -0.000056 5 C 0.011071 0.028568 -0.004377 0.001803 6 C -0.023033 -0.003436 0.004002 -0.001528 7 H 0.008536 -0.008804 -0.001944 -0.000081 8 H -0.007938 0.005245 0.004402 -0.000095 9 C 0.013495 -0.007724 -0.005784 0.000918 10 H 0.001090 -0.000981 -0.001644 -0.000012 11 C -0.009237 0.005734 0.001233 -0.000352 12 H 0.001266 -0.002361 0.000028 -0.000189 13 H -0.003770 0.003169 0.001821 -0.000059 14 H 0.000940 -0.001214 -0.000510 -0.000226 15 C 0.006449 0.000307 0.000932 -0.000110 16 H 0.004182 -0.000375 0.000110 0.000030 17 H 0.000546 -0.000040 0.000022 -0.000026 18 H -0.000109 -0.000241 -0.000215 -0.000022 19 O 0.477335 -0.180442 -0.000486 -0.000180 20 O -0.180442 0.879545 0.000904 -0.000113 21 O -0.000486 0.000904 0.001669 0.000446 22 H -0.000180 -0.000113 0.000446 -0.000840 Mulliken charges and spin densities: 1 2 1 H 0.275374 0.000236 2 C -1.569175 -0.000421 3 H 0.255349 -0.004509 4 H 0.254622 0.000407 5 C 2.278172 0.003851 6 C -0.700288 0.003794 7 H 0.390903 -0.004282 8 H 0.240384 -0.001687 9 C 0.544919 0.002588 10 H 0.323170 0.000290 11 C -1.067619 0.006120 12 H 0.302237 -0.001985 13 H 0.180330 -0.000227 14 H 0.265325 -0.006553 15 C -1.332881 0.005222 16 H 0.157792 0.001469 17 H 0.327225 0.000018 18 H 0.306921 0.000055 19 O -0.333179 0.293318 20 O -0.446853 0.702094 21 O -0.768801 0.000512 22 H 0.116074 -0.000310 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783831 -0.004286 5 C 2.278172 0.003851 6 C -0.069001 -0.002175 9 C 0.868089 0.002877 11 C -0.319726 -0.002646 15 C -0.540943 0.006764 19 O -0.333179 0.293318 20 O -0.446853 0.702094 21 O -0.652727 0.000202 APT charges: 1 1 H -0.005698 2 C -0.029756 3 H 0.017071 4 H 0.014306 5 C 0.446740 6 C -0.054335 7 H -0.003450 8 H -0.003479 9 C 0.515561 10 H -0.041204 11 C -0.024666 12 H 0.013465 13 H -0.006591 14 H -0.006716 15 C -0.015026 16 H 0.003411 17 H 0.012633 18 H 0.006759 19 O -0.317536 20 O -0.134587 21 O -0.626530 22 H 0.239630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.004076 5 C 0.446740 6 C -0.061264 9 C 0.474356 11 C -0.024508 15 C 0.007777 19 O -0.317536 20 O -0.134587 21 O -0.386900 Electronic spatial extent (au): = 1346.8140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6485 Y= -1.5344 Z= 0.1934 Tot= 1.6770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9671 YY= -60.0033 ZZ= -53.5799 XY= -8.4229 XZ= 0.9054 YZ= -1.3026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1170 YY= -2.1532 ZZ= 4.2702 XY= -8.4229 XZ= 0.9054 YZ= -1.3026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0888 YYY= -3.2653 ZZZ= -5.4759 XYY= -2.0354 XXY= 11.8846 XXZ= -2.7138 XZZ= -5.7752 YZZ= 2.9650 YYZ= 1.1119 XYZ= 5.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1035.2187 YYYY= -424.6870 ZZZZ= -299.2508 XXXY= -28.7414 XXXZ= 19.4203 YYYX= 2.4207 YYYZ= -0.1702 ZZZX= 16.1972 ZZZY= -4.2416 XXYY= -255.0821 XXZZ= -197.2238 YYZZ= -121.9062 XXYZ= -12.8470 YYXZ= -0.0330 ZZXY= 0.8717 N-N= 5.104014067759D+02 E-N=-2.100855740815D+03 KE= 4.593300112889D+02 Exact polarizability: 92.363 -2.156 87.842 -0.501 -2.420 83.497 Approx polarizability: 89.517 0.783 96.710 1.250 -5.305 94.755 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.13307 -0.40431 -0.37795 2 C(13) 0.00317 3.56449 1.27190 1.18899 3 H(1) -0.00009 -0.38165 -0.13618 -0.12730 4 H(1) -0.00039 -1.74648 -0.62319 -0.58256 5 C(13) -0.00958 -10.77100 -3.84336 -3.59282 6 C(13) 0.00249 2.80247 0.99999 0.93480 7 H(1) -0.00022 -0.98978 -0.35318 -0.33015 8 H(1) -0.00039 -1.76349 -0.62926 -0.58824 9 C(13) -0.00034 -0.38703 -0.13810 -0.12910 10 H(1) 0.00020 0.91007 0.32474 0.30357 11 C(13) -0.00010 -0.10939 -0.03903 -0.03649 12 H(1) 0.00003 0.11222 0.04004 0.03743 13 H(1) -0.00010 -0.43320 -0.15458 -0.14450 14 H(1) 0.00003 0.14689 0.05241 0.04900 15 C(13) -0.00105 -1.18170 -0.42166 -0.39417 16 H(1) -0.00007 -0.32201 -0.11490 -0.10741 17 H(1) -0.00046 -2.04963 -0.73136 -0.68368 18 H(1) -0.00012 -0.52414 -0.18703 -0.17483 19 O(17) 0.04021 -24.37702 -8.69832 -8.13130 20 O(17) 0.04031 -24.43367 -8.71854 -8.15020 21 O(17) 0.00082 -0.49806 -0.17772 -0.16613 22 H(1) -0.00001 -0.05133 -0.01831 -0.01712 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001946 0.003494 -0.005439 2 Atom -0.006001 0.001993 0.004008 3 Atom -0.006484 0.006069 0.000416 4 Atom -0.003194 0.005663 -0.002469 5 Atom -0.007094 0.014446 -0.007352 6 Atom 0.004250 -0.003720 -0.000530 7 Atom 0.000409 0.001811 -0.002220 8 Atom -0.001657 0.004100 -0.002442 9 Atom 0.003476 -0.000116 -0.003360 10 Atom 0.001294 0.000318 -0.001612 11 Atom 0.006654 -0.004956 -0.001698 12 Atom 0.007178 -0.006446 -0.000732 13 Atom 0.003099 -0.001937 -0.001162 14 Atom 0.009771 -0.004860 -0.004911 15 Atom -0.003864 0.006494 -0.002630 16 Atom -0.003643 0.003564 0.000079 17 Atom -0.002141 0.003821 -0.001680 18 Atom -0.003323 0.001670 0.001653 19 Atom 1.564741 -0.729237 -0.835504 20 Atom 2.824613 -1.378727 -1.445886 21 Atom 0.005097 -0.002136 -0.002961 22 Atom 0.002227 -0.000966 -0.001261 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008031 -0.001205 0.001427 2 Atom -0.008217 -0.013403 0.009367 3 Atom -0.005148 -0.003460 0.008321 4 Atom -0.001316 -0.000827 0.002182 5 Atom 0.003958 0.000099 0.000945 6 Atom 0.006894 0.015920 0.002097 7 Atom 0.010057 0.007295 0.006085 8 Atom 0.003146 0.001467 0.002434 9 Atom 0.004396 -0.000482 -0.000406 10 Atom 0.003054 -0.001275 -0.001136 11 Atom 0.000182 -0.001242 -0.001850 12 Atom 0.000102 -0.008325 -0.000417 13 Atom 0.000357 -0.001733 -0.000256 14 Atom -0.000894 -0.001438 -0.000496 15 Atom 0.000970 -0.000890 -0.005834 16 Atom -0.002351 0.001675 -0.005965 17 Atom 0.000790 -0.000353 -0.002345 18 Atom 0.002664 -0.002693 -0.006439 19 Atom -0.381896 -0.259038 0.070693 20 Atom -0.689496 -0.461317 0.097731 21 Atom 0.002405 0.000187 0.000125 22 Atom 0.001388 0.001108 0.000243 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -3.023 -1.079 -1.008 -0.0786 -0.2203 0.9723 1 H(1) Bbb -0.0053 -2.846 -1.016 -0.949 0.7403 0.6403 0.2049 Bcc 0.0110 5.869 2.094 1.958 -0.6677 0.7358 0.1128 Baa -0.0155 -2.076 -0.741 -0.692 0.8433 0.1153 0.5249 2 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 0.2058 0.8330 -0.5136 Bcc 0.0213 2.856 1.019 0.953 -0.4965 0.5411 0.6787 Baa -0.0084 -4.471 -1.595 -1.491 0.9550 0.2723 0.1181 3 H(1) Bbb -0.0055 -2.953 -1.054 -0.985 0.0591 -0.5643 0.8235 Bcc 0.0139 7.424 2.649 2.476 -0.2908 0.7794 0.5550 Baa -0.0037 -1.994 -0.711 -0.665 0.8245 -0.0159 0.5657 4 H(1) Bbb -0.0027 -1.442 -0.514 -0.481 -0.5451 -0.2908 0.7863 Bcc 0.0064 3.435 1.226 1.146 -0.1520 0.9567 0.2484 Baa -0.0078 -1.048 -0.374 -0.350 0.9705 -0.1795 0.1611 5 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 -0.1660 -0.0126 0.9860 Bcc 0.0152 2.038 0.727 0.680 0.1749 0.9837 0.0420 Baa -0.0151 -2.024 -0.722 -0.675 -0.6678 0.2778 0.6906 6 C(13) Bbb -0.0047 -0.637 -0.227 -0.212 -0.0185 0.9213 -0.3885 Bcc 0.0198 2.660 0.949 0.887 0.7441 0.2722 0.6101 Baa -0.0095 -5.042 -1.799 -1.682 0.7833 -0.4997 -0.3698 7 H(1) Bbb -0.0066 -3.529 -1.259 -1.177 0.0052 -0.5895 0.8077 Bcc 0.0161 8.571 3.058 2.859 0.6216 0.6346 0.4592 Baa -0.0036 -1.904 -0.679 -0.635 -0.6026 -0.0061 0.7980 8 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.6937 -0.4984 0.5200 Bcc 0.0064 3.408 1.216 1.137 0.3946 0.8669 0.3046 Baa -0.0034 -0.458 -0.163 -0.153 -0.0558 0.1948 0.9793 9 C(13) Bbb -0.0031 -0.410 -0.146 -0.137 -0.5577 0.8074 -0.1924 Bcc 0.0065 0.868 0.310 0.290 0.8282 0.5569 -0.0636 Baa -0.0023 -1.224 -0.437 -0.408 -0.6026 0.7794 0.1714 10 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.3205 0.0397 0.9464 Bcc 0.0044 2.340 0.835 0.780 0.7308 0.6252 -0.2738 Baa -0.0058 -0.779 -0.278 -0.260 0.0284 0.9080 0.4179 11 C(13) Bbb -0.0011 -0.141 -0.050 -0.047 0.1542 -0.4171 0.8957 Bcc 0.0069 0.920 0.328 0.307 0.9876 0.0390 -0.1519 Baa -0.0066 -3.520 -1.256 -1.174 0.2242 0.8966 0.3819 12 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.4854 -0.4426 0.7540 Bcc 0.0124 6.640 2.369 2.215 0.8451 0.0164 -0.5344 Baa -0.0020 -1.082 -0.386 -0.361 0.0841 0.8972 0.4335 13 H(1) Bbb -0.0017 -0.917 -0.327 -0.306 0.3331 -0.4354 0.8363 Bcc 0.0037 1.999 0.713 0.667 0.9391 0.0741 -0.3355 Baa -0.0056 -2.968 -1.059 -0.990 0.1082 0.6613 0.7423 14 H(1) Bbb -0.0044 -2.345 -0.837 -0.782 -0.0202 0.7480 -0.6634 Bcc 0.0100 5.313 1.896 1.772 0.9939 -0.0568 -0.0943 Baa -0.0056 -0.746 -0.266 -0.249 0.2292 0.4090 0.8833 15 C(13) Bbb -0.0039 -0.523 -0.187 -0.174 0.9688 -0.1838 -0.1663 Bcc 0.0095 1.269 0.453 0.423 0.0944 0.8938 -0.4384 Baa -0.0044 -2.365 -0.844 -0.789 0.4935 0.6086 0.6214 16 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 0.8395 -0.1464 -0.5233 Bcc 0.0087 4.648 1.658 1.550 -0.2275 0.7799 -0.5831 Baa -0.0026 -1.363 -0.486 -0.455 0.1833 0.3193 0.9298 17 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.9753 -0.1779 -0.1312 Bcc 0.0048 2.557 0.912 0.853 0.1235 0.9308 -0.3440 Baa -0.0048 -2.550 -0.910 -0.851 0.0669 0.6910 0.7198 18 H(1) Bbb -0.0045 -2.381 -0.850 -0.794 0.9551 -0.2531 0.1541 Bcc 0.0092 4.931 1.760 1.645 0.2887 0.6771 -0.6769 Baa -0.8737 63.223 22.560 21.089 0.0475 -0.3348 0.9411 19 O(17) Bbb -0.7815 56.552 20.179 18.864 0.1866 0.9286 0.3209 Bcc 1.6553 -119.774 -42.739 -39.952 0.9813 -0.1603 -0.1066 Baa -1.5163 109.716 39.149 36.597 -0.0244 -0.6574 0.7531 20 O(17) Bbb -1.4686 106.269 37.919 35.447 0.1881 0.7369 0.6493 Bcc 2.9849 -215.984 -77.069 -72.045 0.9818 -0.1575 -0.1057 Baa -0.0030 0.217 0.077 0.072 0.1058 -0.4260 0.8985 21 O(17) Bbb -0.0028 0.205 0.073 0.068 -0.2704 0.8572 0.4383 Bcc 0.0058 -0.422 -0.151 -0.141 0.9569 0.2893 0.0245 Baa -0.0017 -0.896 -0.320 -0.299 -0.3989 0.5194 0.7557 22 H(1) Bbb -0.0014 -0.726 -0.259 -0.242 -0.1185 0.7880 -0.6041 Bcc 0.0030 1.622 0.579 0.541 0.9093 0.3305 0.2528 --------------------------------------------------------------------------------- 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 --- -10.6511 -2.9655 -0.0002 0.0007 0.0009 6.6336 Low frequencies --- 76.7779 89.4667 155.5087 Diagonal vibrational polarizability: 32.9546326 15.2218088 27.2121122 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 -- 76.7714 89.4592 155.5032 Red. masses -- 3.3932 5.2507 3.8515 Frc consts -- 0.0118 0.0248 0.0549 IR Inten -- 2.6584 3.8163 0.2392 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.07 -0.05 -0.01 -0.04 0.01 -0.36 0.08 2 6 0.01 -0.04 0.07 -0.06 -0.01 -0.01 0.00 -0.17 0.03 3 1 0.02 -0.12 0.03 -0.06 -0.07 -0.05 0.13 -0.13 0.05 4 1 0.02 -0.06 0.15 -0.10 -0.02 0.06 -0.19 -0.15 -0.01 5 6 -0.01 0.02 0.02 -0.04 0.07 -0.02 0.03 0.01 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.16 -0.04 0.04 0.16 -0.05 7 1 0.00 0.04 0.03 -0.06 0.30 0.07 0.06 0.27 0.05 8 1 0.04 0.02 -0.06 -0.01 0.23 -0.21 0.03 0.22 -0.20 9 6 -0.01 -0.08 -0.02 -0.04 -0.04 0.01 0.05 0.02 -0.02 10 1 -0.09 -0.24 -0.16 0.10 -0.06 -0.01 0.14 -0.01 -0.04 11 6 0.03 -0.19 0.25 -0.18 -0.08 0.05 -0.06 -0.01 0.03 12 1 0.01 -0.35 0.32 -0.12 0.03 -0.05 0.04 0.09 -0.11 13 1 0.02 -0.24 0.23 -0.13 -0.22 0.16 0.02 -0.15 0.21 14 1 0.09 -0.03 0.40 -0.39 -0.06 0.04 -0.31 0.00 0.03 15 6 -0.03 0.10 0.06 -0.10 0.05 -0.03 -0.11 0.04 0.01 16 1 -0.05 0.17 0.09 -0.08 -0.09 -0.06 -0.10 -0.14 0.01 17 1 0.03 0.08 0.11 -0.26 0.09 -0.02 -0.31 0.08 0.04 18 1 -0.08 0.10 0.01 -0.01 0.16 0.00 -0.03 0.19 -0.01 19 8 -0.01 0.05 -0.08 0.04 0.05 0.00 0.25 -0.02 -0.03 20 8 0.01 -0.03 -0.14 0.41 0.01 -0.02 -0.22 0.07 0.03 21 8 0.00 0.14 -0.14 -0.03 -0.18 0.06 0.05 -0.07 0.01 22 1 0.09 0.26 -0.03 -0.17 -0.18 0.08 -0.03 -0.06 0.03 4 5 6 A A A Frequencies -- 183.0140 219.1202 250.6053 Red. masses -- 3.1465 1.0319 1.0823 Frc consts -- 0.0621 0.0292 0.0400 IR Inten -- 0.2096 0.2732 7.8330 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.11 0.27 0.01 0.39 -0.19 0.01 0.25 -0.09 2 6 0.12 0.05 0.12 -0.01 0.00 -0.01 0.01 -0.03 0.02 3 1 0.24 0.05 0.11 -0.25 -0.32 -0.18 -0.13 -0.26 -0.11 4 1 0.21 0.05 0.11 0.23 -0.09 0.35 0.18 -0.09 0.29 5 6 -0.03 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.02 -0.01 -0.14 0.01 0.00 0.01 0.00 0.01 -0.02 7 1 0.01 0.02 -0.12 0.00 0.00 0.01 0.02 0.02 -0.01 8 1 0.03 0.00 -0.16 0.01 0.00 0.01 0.00 0.02 -0.05 9 6 0.09 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.19 -0.02 -0.03 -0.01 0.00 0.00 0.01 -0.01 -0.03 11 6 0.18 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 12 1 0.27 -0.03 -0.08 -0.03 -0.01 0.03 0.16 0.12 -0.24 13 1 0.24 -0.01 0.12 -0.02 0.01 -0.03 0.11 -0.08 0.23 14 1 0.10 -0.01 0.01 0.03 0.01 0.01 -0.30 -0.03 -0.07 15 6 -0.20 -0.03 -0.06 0.00 -0.01 0.00 0.03 0.01 0.00 16 1 -0.22 -0.20 0.00 0.09 -0.35 -0.16 -0.02 0.29 0.10 17 1 -0.36 0.02 -0.10 -0.37 0.07 0.04 0.34 -0.07 -0.02 18 1 -0.17 0.06 -0.08 0.25 0.23 0.10 -0.15 -0.19 -0.06 19 8 -0.12 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 20 8 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.03 21 8 -0.03 -0.01 0.15 0.02 0.01 -0.02 -0.03 0.02 0.00 22 1 -0.21 0.04 0.22 0.05 -0.01 -0.03 -0.25 0.21 0.22 7 8 9 A A A Frequencies -- 257.0822 267.0197 276.4130 Red. masses -- 2.3213 1.2410 1.1316 Frc consts -- 0.0904 0.0521 0.0509 IR Inten -- 2.3918 29.1797 53.9607 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.01 -0.17 -0.01 -0.19 0.02 0.02 0.02 0.04 2 6 -0.10 -0.08 -0.05 -0.02 0.01 -0.03 0.03 -0.01 0.02 3 1 -0.19 -0.21 -0.12 0.05 0.17 0.06 0.05 -0.03 0.01 4 1 -0.11 -0.10 0.10 -0.15 0.05 -0.21 0.06 -0.01 0.05 5 6 -0.03 0.02 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 6 6 -0.02 -0.04 -0.04 0.00 -0.06 0.01 0.01 0.03 0.00 7 1 -0.05 -0.02 -0.04 -0.01 -0.11 -0.03 0.00 0.05 0.01 8 1 0.04 -0.03 -0.05 0.02 -0.08 0.06 -0.01 0.04 -0.02 9 6 0.00 -0.07 -0.03 -0.01 -0.04 -0.02 0.00 0.01 0.01 10 1 0.00 -0.06 -0.03 -0.03 -0.04 -0.01 0.02 0.02 0.02 11 6 0.15 -0.05 -0.05 0.03 -0.03 -0.04 -0.06 0.01 -0.01 12 1 -0.01 -0.26 0.19 0.15 0.04 -0.20 -0.30 -0.10 0.29 13 1 0.03 0.18 -0.31 0.11 -0.04 0.13 -0.22 0.08 -0.34 14 1 0.57 -0.03 0.00 -0.14 -0.07 -0.09 0.31 0.05 0.06 15 6 -0.03 0.12 0.03 0.04 0.05 0.04 0.01 -0.03 -0.02 16 1 -0.06 0.30 0.07 0.11 -0.16 -0.10 0.00 -0.01 0.00 17 1 0.12 0.07 0.11 -0.25 0.10 0.16 0.04 -0.03 -0.06 18 1 -0.12 0.09 -0.05 0.24 0.28 0.11 -0.02 -0.07 -0.02 19 8 0.04 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.01 20 8 0.03 0.12 0.11 0.02 0.02 0.03 -0.01 -0.02 -0.03 21 8 -0.05 -0.04 0.02 -0.02 0.01 -0.04 0.02 -0.02 0.00 22 1 -0.02 -0.09 -0.03 -0.36 0.36 0.36 -0.44 0.35 0.44 10 11 12 A A A Frequencies -- 329.5760 338.8982 366.0360 Red. masses -- 4.7740 2.9506 2.4138 Frc consts -- 0.3055 0.1997 0.1905 IR Inten -- 4.6538 11.0863 2.7389 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.28 0.25 -0.06 0.29 -0.22 -0.05 -0.06 0.09 2 6 0.18 0.12 0.08 -0.11 0.17 -0.06 -0.06 0.01 0.08 3 1 0.25 0.16 0.10 -0.36 0.22 -0.02 -0.02 0.04 0.09 4 1 0.40 0.11 0.04 0.00 0.17 -0.11 -0.12 0.02 0.04 5 6 0.04 0.01 -0.02 -0.03 0.05 0.09 -0.04 0.02 0.08 6 6 -0.06 -0.09 0.02 0.00 0.01 0.09 -0.01 0.16 -0.05 7 1 -0.11 -0.19 -0.06 -0.05 0.01 0.09 0.09 0.41 0.17 8 1 0.04 -0.15 0.13 0.08 0.01 0.09 0.05 0.29 -0.36 9 6 -0.17 -0.07 -0.02 -0.01 -0.05 0.04 -0.03 -0.02 -0.08 10 1 -0.22 -0.07 -0.03 -0.07 -0.04 0.04 0.04 -0.04 -0.10 11 6 -0.06 -0.06 -0.05 0.11 -0.01 -0.03 0.10 -0.03 -0.05 12 1 -0.08 -0.12 0.00 0.21 -0.03 -0.13 0.15 -0.15 -0.07 13 1 -0.08 0.05 -0.11 0.17 0.13 0.07 0.12 0.11 -0.02 14 1 0.06 -0.08 -0.06 0.11 -0.08 -0.09 0.19 -0.01 -0.03 15 6 0.02 -0.01 -0.03 -0.16 -0.06 0.04 0.15 -0.05 0.05 16 1 0.03 -0.13 -0.04 -0.24 -0.06 0.22 0.25 -0.09 -0.16 17 1 -0.09 0.01 -0.06 -0.07 -0.06 -0.13 0.13 -0.04 0.03 18 1 0.07 0.03 -0.01 -0.31 -0.20 -0.04 0.30 -0.10 0.23 19 8 0.28 -0.02 -0.04 0.15 0.03 0.02 -0.02 0.03 0.04 20 8 0.02 0.04 0.00 -0.01 -0.09 -0.08 -0.03 -0.09 -0.05 21 8 -0.28 0.07 0.05 0.06 -0.06 -0.06 -0.10 -0.03 0.00 22 1 0.02 -0.15 -0.21 -0.09 0.12 0.14 -0.08 -0.12 -0.09 13 14 15 A A A Frequencies -- 379.1950 460.4087 479.9656 Red. masses -- 2.6571 2.8298 1.9947 Frc consts -- 0.2251 0.3534 0.2707 IR Inten -- 2.3755 13.1704 2.4246 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.24 -0.15 -0.05 0.11 0.21 0.00 0.04 0.12 2 6 0.04 0.11 -0.10 0.04 0.02 0.04 0.07 -0.01 0.00 3 1 -0.12 0.22 -0.03 0.16 0.04 0.05 0.16 0.01 0.01 4 1 0.22 0.12 -0.23 0.18 0.02 0.03 0.15 -0.01 -0.02 5 6 0.01 -0.09 -0.02 -0.06 -0.03 -0.06 -0.01 -0.05 -0.06 6 6 0.02 0.04 -0.08 -0.10 0.01 0.01 -0.08 0.07 0.08 7 1 0.10 0.15 0.01 -0.10 -0.09 -0.08 -0.20 0.37 0.34 8 1 -0.04 0.10 -0.21 -0.19 -0.04 0.13 -0.11 0.24 -0.29 9 6 0.04 0.03 -0.04 -0.11 0.11 -0.01 -0.05 -0.11 0.16 10 1 0.11 0.02 -0.06 -0.11 0.16 0.04 -0.15 -0.13 0.14 11 6 -0.04 0.00 0.01 0.07 0.13 0.13 0.02 -0.02 -0.06 12 1 -0.13 0.01 0.10 0.25 -0.19 0.04 0.06 0.13 -0.14 13 1 -0.09 -0.09 -0.08 0.19 0.25 0.34 0.03 0.22 -0.09 14 1 -0.02 0.05 0.06 0.12 0.27 0.28 0.10 -0.25 -0.28 15 6 -0.03 0.14 0.10 0.03 0.05 -0.03 -0.01 0.03 -0.04 16 1 -0.05 0.31 0.13 0.07 0.11 -0.14 -0.01 0.08 -0.03 17 1 -0.02 0.10 0.42 0.04 0.03 0.08 -0.01 0.02 0.05 18 1 -0.05 0.37 -0.06 0.10 0.10 0.00 -0.01 0.10 -0.08 19 8 0.01 -0.14 0.03 0.02 -0.07 -0.03 -0.04 -0.05 -0.04 20 8 -0.02 -0.16 0.04 0.01 -0.01 0.03 0.00 0.01 0.02 21 8 -0.02 0.02 0.05 0.04 -0.18 -0.12 0.06 0.03 -0.04 22 1 0.00 -0.05 -0.03 -0.23 -0.12 -0.02 0.21 0.15 0.05 16 17 18 A A A Frequencies -- 544.3750 561.6486 776.4065 Red. masses -- 3.0302 3.8364 5.1277 Frc consts -- 0.5291 0.7130 1.8212 IR Inten -- 2.4386 6.6899 4.8350 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.15 -0.34 0.09 -0.26 -0.03 -0.07 0.04 0.03 2 6 0.15 -0.08 -0.15 0.04 -0.04 -0.03 -0.10 0.07 0.10 3 1 0.00 -0.08 -0.15 0.22 -0.25 -0.15 -0.17 0.09 0.12 4 1 0.04 -0.07 -0.15 -0.27 -0.05 0.21 -0.20 0.08 0.11 5 6 0.19 -0.04 0.04 0.08 0.23 -0.05 0.08 0.14 0.06 6 6 0.08 0.04 0.09 0.02 0.04 0.04 0.18 0.07 0.18 7 1 0.16 0.15 0.19 -0.17 -0.17 -0.13 0.27 0.07 0.19 8 1 0.06 0.11 -0.06 0.17 -0.08 0.29 0.29 0.08 0.16 9 6 -0.10 0.02 -0.02 -0.04 -0.03 0.03 0.01 0.02 -0.05 10 1 -0.17 0.04 -0.01 -0.07 -0.05 0.01 -0.05 0.04 -0.03 11 6 0.02 0.04 0.03 0.02 -0.02 -0.01 0.00 -0.03 -0.03 12 1 0.13 -0.13 -0.04 0.06 -0.02 -0.05 0.02 -0.12 -0.02 13 1 0.09 0.17 0.15 0.04 0.07 0.02 0.02 -0.06 0.01 14 1 0.08 0.09 0.08 0.04 -0.07 -0.06 0.00 0.04 0.05 15 6 -0.04 -0.04 0.08 -0.01 0.16 -0.20 0.02 0.08 -0.06 16 1 -0.16 -0.16 0.37 -0.04 0.10 -0.12 -0.03 -0.17 0.09 17 1 -0.15 -0.01 0.02 -0.04 0.18 -0.29 -0.07 0.15 -0.46 18 1 -0.21 0.03 -0.13 -0.04 0.15 -0.23 -0.08 -0.09 -0.05 19 8 -0.10 0.07 0.01 -0.01 0.00 0.18 -0.08 -0.32 -0.24 20 8 -0.01 0.04 -0.02 -0.04 -0.23 0.02 0.01 0.05 0.06 21 8 -0.12 -0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 0.01 22 1 -0.19 -0.09 -0.06 0.00 0.02 0.00 -0.12 -0.05 -0.03 19 20 21 A A A Frequencies -- 834.5867 851.4763 909.7108 Red. masses -- 2.4942 2.6688 1.5531 Frc consts -- 1.0236 1.1400 0.7573 IR Inten -- 0.1337 6.0672 7.0748 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.05 -0.06 -0.15 0.14 0.19 -0.10 0.10 0.08 2 6 0.09 -0.01 -0.08 -0.02 -0.04 -0.01 -0.04 -0.02 0.01 3 1 0.19 -0.09 -0.13 0.06 0.07 0.05 -0.04 0.07 0.06 4 1 0.04 -0.02 -0.01 0.26 -0.05 -0.11 0.13 -0.02 -0.08 5 6 -0.02 0.13 -0.01 -0.05 -0.13 -0.02 -0.02 -0.06 -0.02 6 6 -0.11 0.16 -0.02 0.00 0.08 0.20 0.11 0.12 0.01 7 1 -0.25 -0.25 -0.37 0.15 -0.02 0.11 0.19 -0.21 -0.26 8 1 -0.12 -0.06 0.48 -0.11 0.05 0.28 0.15 -0.05 0.38 9 6 -0.02 0.04 0.00 0.01 0.11 -0.08 0.01 -0.03 0.03 10 1 0.14 -0.02 -0.06 -0.01 0.21 0.01 0.13 -0.25 -0.16 11 6 0.00 -0.11 -0.05 0.01 -0.15 -0.12 -0.02 0.01 0.08 12 1 0.07 -0.20 -0.10 0.06 -0.46 -0.07 0.04 0.25 -0.06 13 1 0.03 0.02 -0.02 0.07 -0.32 0.01 -0.04 0.37 -0.02 14 1 0.09 -0.15 -0.08 0.01 0.09 0.12 0.11 -0.29 -0.22 15 6 -0.01 -0.06 0.17 -0.02 0.01 -0.11 -0.02 -0.03 -0.03 16 1 0.03 -0.09 0.09 -0.01 0.16 -0.14 0.02 0.15 -0.15 17 1 0.05 -0.06 0.06 0.00 -0.02 0.14 0.05 -0.08 0.22 18 1 0.05 -0.19 0.32 0.01 0.17 -0.19 0.06 0.11 -0.04 19 8 -0.02 -0.07 -0.04 0.00 0.07 0.03 -0.01 0.01 0.00 20 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 21 8 0.05 0.02 0.03 0.03 0.03 0.05 -0.05 -0.02 -0.03 22 1 0.05 0.00 0.01 -0.11 -0.08 -0.03 0.01 0.01 -0.02 22 23 24 A A A Frequencies -- 952.3724 959.6706 996.8808 Red. masses -- 1.5088 1.7747 1.7177 Frc consts -- 0.8063 0.9630 1.0057 IR Inten -- 1.3835 7.6510 1.1465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.12 0.15 -0.17 -0.01 0.26 -0.11 -0.04 0.16 2 6 -0.07 0.10 0.03 -0.01 0.02 -0.08 0.00 0.02 -0.08 3 1 0.15 -0.17 -0.12 0.40 -0.14 -0.18 0.32 -0.12 -0.17 4 1 -0.35 0.06 0.35 0.03 -0.02 0.14 0.01 -0.02 0.10 5 6 0.08 -0.01 -0.06 -0.05 0.05 -0.04 -0.08 0.05 -0.03 6 6 0.00 0.01 -0.03 -0.01 0.01 0.10 0.13 -0.05 0.01 7 1 -0.01 -0.02 -0.06 -0.10 0.05 0.13 0.13 0.06 0.10 8 1 -0.09 -0.01 0.01 0.12 0.03 0.04 0.40 0.01 -0.15 9 6 -0.03 0.02 0.00 0.11 -0.01 -0.01 -0.06 -0.06 -0.01 10 1 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.10 0.06 0.10 11 6 -0.03 -0.02 -0.01 0.10 0.04 0.02 -0.07 0.04 -0.03 12 1 0.05 -0.12 -0.06 -0.18 0.39 0.20 0.09 -0.31 -0.08 13 1 0.02 0.10 0.05 -0.05 -0.42 -0.20 0.05 0.20 0.20 14 1 0.06 -0.02 0.00 -0.20 0.06 0.01 0.07 0.21 0.14 15 6 0.07 -0.09 0.01 -0.01 -0.05 0.04 -0.07 -0.03 0.03 16 1 -0.10 0.02 0.36 -0.01 0.05 0.03 0.05 0.15 -0.25 17 1 -0.12 -0.09 0.37 0.00 -0.07 0.19 0.10 -0.09 0.19 18 1 -0.10 0.29 -0.39 0.01 0.03 0.02 0.12 -0.06 0.24 19 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.01 0.01 -0.08 -0.03 -0.06 0.04 0.02 0.04 22 1 0.02 0.00 0.01 -0.11 -0.03 -0.06 0.12 0.06 0.07 25 26 27 A A A Frequencies -- 1027.7724 1071.2869 1110.8534 Red. masses -- 1.3367 1.5130 2.1518 Frc consts -- 0.8319 1.0231 1.5645 IR Inten -- 5.8907 42.7191 62.3170 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.17 0.36 0.13 -0.17 -0.09 -0.05 -0.09 0.09 2 6 -0.07 -0.04 -0.07 0.05 0.06 -0.02 -0.01 0.06 -0.03 3 1 0.30 0.03 -0.04 0.10 -0.16 -0.15 0.16 -0.14 -0.14 4 1 0.31 -0.07 -0.05 -0.23 0.04 0.17 -0.16 0.03 0.19 5 6 -0.02 0.00 0.00 -0.05 -0.02 0.03 -0.01 -0.07 -0.03 6 6 -0.01 -0.02 -0.01 -0.02 -0.06 0.06 0.06 -0.03 -0.03 7 1 0.15 0.00 0.01 0.23 0.07 0.17 0.31 0.01 0.01 8 1 -0.01 0.00 -0.05 -0.21 0.02 -0.11 -0.40 0.00 -0.03 9 6 -0.02 -0.01 -0.04 -0.02 0.07 -0.09 0.11 0.11 0.15 10 1 0.05 -0.10 -0.12 -0.05 -0.13 -0.26 0.23 0.18 0.21 11 6 -0.03 0.00 0.03 0.00 -0.05 0.07 -0.04 -0.07 -0.03 12 1 0.04 0.04 -0.05 0.03 0.23 -0.05 0.09 -0.23 -0.11 13 1 -0.02 0.18 0.02 -0.07 0.19 -0.10 0.03 0.07 0.08 14 1 0.06 -0.10 -0.06 0.06 -0.36 -0.23 0.13 -0.09 -0.03 15 6 0.08 0.06 0.04 -0.04 0.02 -0.01 -0.03 0.07 0.03 16 1 -0.05 -0.29 0.36 0.03 0.05 -0.18 0.03 -0.11 -0.09 17 1 -0.13 0.15 -0.34 0.04 0.00 -0.03 0.05 0.08 -0.26 18 1 -0.15 -0.10 -0.09 0.04 -0.05 0.11 0.00 -0.21 0.23 19 8 0.00 0.02 0.02 0.01 0.00 -0.01 0.01 0.02 0.00 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 0.03 0.01 0.02 0.05 0.02 0.03 -0.11 -0.04 -0.08 22 1 -0.03 -0.03 0.00 -0.34 -0.22 -0.14 0.21 0.15 0.05 28 29 30 A A A Frequencies -- 1148.6593 1186.1996 1209.4976 Red. masses -- 1.9781 2.0920 2.0484 Frc consts -- 1.5378 1.7343 1.7655 IR Inten -- 16.7186 38.6549 24.9218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.13 0.09 -0.08 0.17 0.03 0.11 -0.03 -0.13 2 6 -0.05 -0.04 0.01 -0.03 -0.07 0.01 0.05 -0.03 -0.03 3 1 -0.02 0.10 0.08 -0.05 0.16 0.13 0.09 -0.02 -0.03 4 1 0.13 -0.03 -0.08 0.21 -0.05 -0.17 0.13 -0.03 -0.11 5 6 0.05 0.05 -0.06 0.05 0.15 0.00 -0.14 0.10 0.16 6 6 0.10 -0.02 -0.10 -0.03 -0.09 0.03 -0.03 -0.03 -0.05 7 1 -0.09 0.02 -0.07 -0.37 0.13 0.22 0.56 0.03 0.01 8 1 0.21 -0.01 -0.14 -0.11 0.02 -0.19 0.13 -0.03 -0.06 9 6 -0.10 0.13 0.11 0.17 0.06 -0.01 -0.04 0.07 0.04 10 1 -0.50 0.28 0.23 0.17 0.02 -0.06 0.17 0.19 0.16 11 6 0.06 -0.10 0.02 -0.10 -0.03 0.02 0.02 -0.04 0.01 12 1 -0.04 0.10 0.04 0.14 -0.16 -0.18 -0.01 0.05 0.01 13 1 -0.04 -0.20 -0.16 0.01 0.35 0.15 -0.02 -0.04 -0.06 14 1 -0.08 -0.29 -0.17 0.22 -0.12 -0.05 -0.01 -0.13 -0.07 15 6 -0.01 -0.02 0.03 -0.02 -0.06 -0.02 0.06 -0.05 -0.07 16 1 0.01 0.01 -0.03 -0.03 0.15 -0.01 -0.07 0.14 0.17 17 1 0.04 -0.03 0.06 0.02 -0.10 0.26 -0.16 -0.02 0.16 18 1 0.04 -0.04 0.09 0.08 0.12 -0.02 -0.03 0.23 -0.32 19 8 0.00 0.00 0.01 0.00 -0.03 0.03 0.00 -0.05 0.01 20 8 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 0.04 -0.03 21 8 0.03 0.00 -0.01 -0.04 0.01 -0.03 -0.01 -0.03 -0.02 22 1 -0.31 -0.19 -0.14 -0.18 -0.09 -0.11 0.27 0.17 0.13 31 32 33 A A A Frequencies -- 1257.1243 1285.8063 1310.7619 Red. masses -- 2.2097 4.3385 2.1476 Frc consts -- 2.0575 4.2261 2.1740 IR Inten -- 7.3397 9.4570 6.0078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.11 0.22 -0.04 0.13 0.00 -0.06 -0.05 0.06 2 6 -0.07 -0.01 -0.04 -0.03 -0.04 0.02 -0.02 0.00 -0.06 3 1 0.15 0.09 0.02 -0.03 0.11 0.09 0.23 -0.02 -0.07 4 1 0.11 -0.04 0.10 0.09 -0.02 -0.08 0.17 -0.04 0.08 5 6 0.21 0.03 0.06 0.09 0.11 -0.05 0.02 0.01 0.21 6 6 -0.04 -0.01 -0.01 -0.04 -0.05 0.04 0.01 0.02 -0.09 7 1 0.26 -0.01 -0.01 0.27 0.02 0.08 0.02 -0.01 -0.09 8 1 -0.49 0.01 -0.02 -0.15 0.03 -0.12 -0.34 -0.04 0.08 9 6 -0.10 -0.02 -0.04 -0.08 0.04 -0.08 0.04 -0.05 0.11 10 1 0.16 -0.05 -0.06 0.35 0.14 0.02 -0.31 -0.32 -0.14 11 6 0.05 0.01 0.00 0.03 -0.02 0.04 -0.01 0.03 -0.06 12 1 -0.06 0.11 0.08 -0.02 0.14 0.03 -0.06 -0.15 0.06 13 1 -0.01 -0.10 -0.09 -0.04 0.02 -0.12 0.08 -0.08 0.15 14 1 -0.11 0.03 0.01 -0.07 -0.11 -0.07 0.00 0.17 0.09 15 6 -0.09 0.00 -0.02 -0.04 -0.06 -0.01 -0.01 -0.02 -0.05 16 1 0.04 0.14 -0.30 -0.04 0.07 0.00 0.01 0.17 -0.13 17 1 0.20 -0.07 0.02 0.09 -0.12 0.24 0.00 -0.01 -0.03 18 1 0.15 0.05 0.19 0.12 0.02 0.12 0.04 0.16 -0.11 19 8 -0.01 -0.07 0.08 0.00 0.19 -0.24 0.00 0.04 -0.09 20 8 0.00 0.06 -0.08 -0.01 -0.18 0.23 0.00 -0.04 0.06 21 8 0.01 -0.02 0.02 -0.01 -0.03 0.01 0.02 0.03 -0.01 22 1 0.28 0.16 0.15 0.41 0.25 0.21 -0.41 -0.24 -0.20 34 35 36 A A A Frequencies -- 1319.4040 1368.5172 1409.1698 Red. masses -- 1.6486 1.3895 1.3226 Frc consts -- 1.6909 1.5333 1.5474 IR Inten -- 22.6500 0.9197 3.4354 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.15 0.11 -0.01 -0.03 0.02 -0.10 0.14 0.19 2 6 -0.02 0.04 -0.04 -0.01 0.01 0.01 0.05 -0.03 -0.04 3 1 0.12 -0.04 -0.08 -0.02 0.02 0.01 -0.19 0.19 0.10 4 1 0.06 -0.02 0.17 0.00 0.00 0.04 -0.24 -0.04 0.19 5 6 0.07 -0.11 0.14 0.06 -0.02 -0.03 0.02 0.00 0.00 6 6 -0.07 0.02 -0.02 -0.11 -0.02 0.00 -0.08 0.03 -0.02 7 1 -0.45 0.01 -0.04 0.28 0.04 0.06 0.41 0.00 -0.03 8 1 0.54 -0.02 0.00 0.60 -0.04 -0.03 0.04 -0.03 0.10 9 6 0.03 0.02 -0.06 -0.02 0.05 0.09 0.06 -0.08 -0.02 10 1 0.05 0.37 0.24 0.42 -0.31 -0.22 -0.26 0.28 0.30 11 6 -0.02 -0.03 0.05 0.00 0.04 -0.03 -0.02 -0.02 0.01 12 1 0.07 0.09 -0.09 0.01 -0.22 0.03 -0.03 0.11 -0.01 13 1 -0.05 0.12 -0.05 0.02 -0.19 0.03 0.02 0.14 0.06 14 1 0.07 -0.13 -0.05 0.00 -0.03 -0.07 0.05 0.04 0.06 15 6 -0.02 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.03 -0.06 16 1 0.04 0.06 -0.18 -0.03 -0.08 0.02 -0.09 -0.17 0.18 17 1 0.06 0.02 -0.15 0.10 -0.03 0.08 0.08 -0.04 0.29 18 1 0.00 0.08 -0.05 0.06 -0.05 0.10 0.09 -0.19 0.18 19 8 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 0.02 0.00 22 1 0.12 0.07 0.05 -0.20 -0.11 -0.10 -0.16 -0.09 -0.08 37 38 39 A A A Frequencies -- 1411.6661 1420.2475 1431.3397 Red. masses -- 1.3994 1.2364 1.2830 Frc consts -- 1.6431 1.4694 1.5487 IR Inten -- 20.6126 19.7787 11.4442 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.13 -0.34 -0.02 0.02 0.05 0.09 -0.20 -0.16 2 6 -0.08 0.03 0.09 0.01 0.00 -0.01 -0.05 0.03 0.03 3 1 0.31 -0.28 -0.11 -0.05 0.02 0.01 0.18 -0.18 -0.10 4 1 0.33 0.07 -0.33 -0.05 0.00 0.03 0.29 0.03 -0.13 5 6 0.04 0.01 -0.06 -0.01 0.00 0.00 -0.01 -0.01 0.04 6 6 -0.08 0.02 0.00 0.03 -0.01 0.00 0.05 0.00 -0.01 7 1 0.39 0.00 -0.01 -0.11 0.04 0.05 -0.23 0.05 0.04 8 1 0.07 -0.01 0.06 0.01 -0.02 0.01 -0.12 -0.02 0.06 9 6 0.05 -0.05 -0.01 -0.05 0.00 0.03 -0.03 -0.01 -0.01 10 1 -0.19 0.17 0.18 0.48 0.07 0.11 0.16 0.03 0.03 11 6 -0.01 -0.03 0.00 0.03 -0.10 -0.05 0.01 0.00 0.00 12 1 -0.05 0.14 -0.01 -0.29 0.34 0.16 -0.01 -0.03 0.03 13 1 0.04 0.14 0.07 0.14 0.43 0.12 -0.02 0.03 -0.05 14 1 0.05 0.07 0.09 -0.17 0.26 0.27 -0.10 -0.01 -0.02 15 6 -0.02 -0.02 0.04 0.00 -0.01 0.01 0.00 0.07 -0.10 16 1 0.04 0.02 -0.10 0.00 0.02 -0.01 -0.14 -0.29 0.28 17 1 0.09 -0.02 -0.15 0.02 0.00 -0.09 0.06 -0.03 0.49 18 1 0.00 0.13 -0.03 0.01 0.08 -0.03 0.07 -0.34 0.23 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.01 0.00 0.01 0.02 -0.02 0.00 0.01 0.00 22 1 -0.10 -0.06 -0.05 -0.20 -0.12 -0.12 -0.02 -0.01 -0.02 40 41 42 A A A Frequencies -- 1435.5449 1476.4838 1486.3237 Red. masses -- 1.2763 1.0797 1.0640 Frc consts -- 1.5497 1.3867 1.3849 IR Inten -- 40.4388 0.4307 1.8138 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.00 -0.07 0.14 0.12 -0.08 0.24 0.11 2 6 0.00 0.00 0.00 0.02 0.00 0.01 0.03 -0.01 0.01 3 1 0.01 -0.01 -0.01 -0.06 -0.16 -0.08 0.00 -0.25 -0.13 4 1 -0.02 0.01 -0.03 -0.14 0.05 -0.21 -0.24 0.08 -0.32 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 6 6 0.03 0.01 0.02 0.01 -0.02 -0.07 0.01 0.00 0.02 7 1 0.00 -0.09 -0.07 -0.02 0.47 0.37 -0.07 -0.18 -0.15 8 1 -0.19 0.05 -0.06 -0.02 -0.27 0.53 -0.01 0.10 -0.22 9 6 -0.03 -0.10 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 10 1 0.47 0.32 0.39 0.02 0.01 0.01 0.00 -0.01 -0.02 11 6 0.00 0.08 0.04 0.01 0.01 0.02 -0.01 0.00 -0.01 12 1 0.09 -0.28 0.05 0.10 -0.10 -0.05 -0.03 0.12 -0.02 13 1 -0.06 -0.21 -0.04 -0.08 0.02 -0.16 0.05 -0.14 0.13 14 1 -0.03 -0.23 -0.24 -0.12 0.00 -0.01 0.22 -0.01 0.00 15 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.01 16 1 -0.01 0.12 0.01 0.01 -0.10 -0.02 -0.05 -0.34 0.11 17 1 -0.04 0.02 -0.14 0.16 -0.03 -0.06 0.46 -0.10 -0.03 18 1 0.04 0.09 -0.02 0.00 0.14 -0.07 0.12 0.29 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.30 -0.17 -0.17 0.00 0.01 0.01 0.02 0.00 0.00 43 44 45 A A A Frequencies -- 1496.1916 1497.7422 1500.9438 Red. masses -- 1.0450 1.0592 1.0657 Frc consts -- 1.3783 1.3999 1.4145 IR Inten -- 0.2976 6.2538 10.2920 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.39 -0.31 -0.05 0.01 0.12 -0.08 0.36 0.05 2 6 -0.02 -0.04 0.01 0.01 0.01 0.01 0.01 -0.01 0.02 3 1 0.43 0.18 0.11 -0.09 -0.15 -0.08 0.13 -0.25 -0.12 4 1 -0.25 -0.02 0.08 -0.04 0.04 -0.15 -0.30 0.09 -0.33 5 6 0.00 -0.01 0.01 0.01 -0.01 0.00 0.03 -0.02 0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 7 1 -0.04 0.03 0.02 -0.01 0.00 0.00 0.01 -0.13 -0.11 8 1 0.01 -0.02 0.03 0.04 0.00 -0.01 0.06 0.07 -0.15 9 6 0.00 0.00 -0.01 0.03 0.02 -0.03 0.01 0.00 0.02 10 1 0.05 0.03 0.02 -0.15 0.03 -0.03 -0.01 -0.05 -0.02 11 6 0.00 0.01 -0.01 0.03 0.02 -0.03 0.01 -0.01 0.01 12 1 -0.08 -0.04 0.10 -0.35 -0.28 0.47 0.15 -0.08 -0.12 13 1 0.05 0.01 0.10 0.20 0.22 0.32 -0.13 0.16 -0.29 14 1 -0.01 -0.07 -0.08 -0.30 -0.27 -0.31 -0.23 0.13 0.12 15 6 0.01 0.03 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 16 1 0.15 -0.24 -0.30 -0.02 0.08 0.03 -0.02 0.28 0.01 17 1 0.03 -0.01 0.21 -0.06 0.02 -0.02 -0.32 0.07 0.03 18 1 -0.33 -0.14 -0.22 0.04 -0.02 0.05 0.02 -0.21 0.12 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 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.09 0.05 0.05 -0.03 -0.02 -0.01 46 47 48 A A A Frequencies -- 1505.0499 1522.4985 3044.5570 Red. masses -- 1.0543 1.0578 1.0403 Frc consts -- 1.4071 1.4447 5.6814 IR Inten -- 2.4935 15.2528 10.6998 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.06 0.10 0.09 0.23 -0.30 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 3 1 -0.04 -0.16 -0.08 0.35 0.20 0.11 0.00 0.00 0.00 4 1 -0.06 0.04 -0.17 -0.15 -0.03 0.15 0.00 0.00 0.00 5 6 0.03 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.12 0.09 -0.08 0.09 0.07 0.00 0.02 -0.02 8 1 -0.01 -0.07 0.13 0.04 -0.05 0.10 0.00 -0.03 -0.01 9 6 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 10 1 0.08 0.03 0.02 -0.04 -0.02 -0.04 0.00 0.06 -0.07 11 6 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.05 0.00 12 1 -0.12 0.30 0.00 -0.05 0.04 0.03 -0.30 -0.08 -0.29 13 1 0.14 -0.31 0.35 0.04 -0.03 0.08 0.41 -0.02 -0.21 14 1 0.51 -0.05 -0.03 0.06 -0.03 -0.03 -0.04 -0.52 0.56 15 6 0.02 0.00 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 16 1 0.02 0.23 -0.05 -0.20 0.22 0.39 0.02 0.00 0.01 17 1 -0.33 0.07 0.07 0.01 0.01 -0.25 0.00 -0.01 0.00 18 1 -0.06 -0.25 0.07 0.40 0.16 0.28 -0.02 0.01 0.02 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 0.01 0.00 0.00 0.04 0.02 0.02 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 3052.8572 3060.3348 3063.7590 Red. masses -- 1.0618 1.0356 1.0368 Frc consts -- 5.8303 5.7147 5.7338 IR Inten -- 8.9852 11.8090 7.7981 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.02 0.04 -0.46 -0.09 -0.24 -0.28 -0.06 -0.14 2 6 -0.01 0.00 0.00 0.03 -0.02 -0.02 0.02 -0.01 -0.01 3 1 -0.01 0.05 -0.08 0.02 -0.22 0.37 0.01 -0.13 0.23 4 1 -0.01 -0.10 -0.02 0.05 0.49 0.09 0.03 0.29 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.01 -0.54 0.61 0.00 -0.05 0.06 0.00 -0.10 0.12 8 1 0.02 0.47 0.19 0.00 0.02 0.01 0.00 0.08 0.03 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.13 -0.14 0.00 0.05 -0.05 0.00 -0.02 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 14 1 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.02 0.02 15 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.04 16 1 0.05 0.00 0.02 0.29 0.02 0.12 -0.45 -0.03 -0.19 17 1 -0.01 -0.06 -0.01 -0.07 -0.30 -0.04 0.12 0.47 0.07 18 1 -0.04 0.02 0.04 -0.19 0.12 0.18 0.31 -0.19 -0.30 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 -- 3075.2223 3105.8574 3123.0224 Red. masses -- 1.0830 1.1009 1.0978 Frc consts -- 6.0341 6.2568 6.3084 IR Inten -- 17.0142 13.6950 28.1209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 -0.01 -0.04 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 -0.01 0.02 4 1 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.01 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 -0.02 -0.01 0.00 -0.09 0.01 0.00 -0.01 0.00 7 1 0.00 -0.02 0.02 0.00 0.34 -0.41 0.00 0.06 -0.07 8 1 0.01 0.28 0.12 0.03 0.72 0.32 0.00 0.11 0.05 9 6 0.00 0.05 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.02 10 1 -0.02 -0.61 0.68 0.01 0.14 -0.16 0.01 0.16 -0.18 11 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.08 12 1 -0.11 -0.03 -0.10 0.08 0.02 0.07 -0.36 -0.11 -0.32 13 1 0.14 -0.01 -0.07 -0.11 0.01 0.05 0.48 -0.04 -0.23 14 1 0.00 0.03 -0.04 -0.01 -0.08 0.09 0.03 0.42 -0.43 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.07 0.01 0.03 -0.02 0.00 -0.01 -0.05 0.00 -0.02 17 1 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 18 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3138.2424 3142.4125 3143.5896 Red. masses -- 1.1031 1.1028 1.1024 Frc consts -- 6.4008 6.4161 6.4188 IR Inten -- 2.3349 36.4097 18.6556 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.09 0.27 0.05 0.01 0.02 0.31 0.05 0.15 2 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 -0.03 -0.03 -0.02 3 1 -0.01 -0.04 0.04 0.00 0.01 -0.02 0.00 -0.01 0.01 4 1 0.05 0.59 0.10 0.01 0.07 0.01 0.03 0.35 0.06 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 0.02 -0.02 8 1 0.00 0.05 0.02 0.00 0.00 0.00 0.00 0.04 0.02 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 0.02 -0.03 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 -0.07 -0.01 -0.01 0.02 0.00 0.00 12 1 -0.01 0.00 -0.01 0.38 0.11 0.37 -0.12 -0.04 -0.12 13 1 -0.01 0.00 0.01 0.49 -0.04 -0.25 -0.13 0.01 0.07 14 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.01 0.00 15 6 0.04 0.03 0.02 -0.05 0.03 0.02 -0.06 -0.04 -0.02 16 1 -0.34 -0.02 -0.14 0.29 0.03 0.13 0.56 0.03 0.24 17 1 -0.08 -0.35 -0.05 -0.05 -0.16 -0.02 0.12 0.54 0.07 18 1 0.00 0.01 0.01 0.33 -0.20 -0.33 0.03 -0.04 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3145.9586 3151.5838 3876.9139 Red. masses -- 1.1022 1.1028 1.0661 Frc consts -- 6.4268 6.4536 9.4410 IR Inten -- 8.5686 10.6019 22.3680 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.01 0.04 0.29 0.07 0.14 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.02 0.06 -0.07 0.00 0.00 0.00 3 1 0.00 -0.03 0.04 0.02 -0.42 0.74 0.00 0.00 0.00 4 1 0.00 0.06 0.01 -0.04 -0.38 -0.08 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 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 8 1 0.00 0.02 0.01 0.00 -0.03 -0.01 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 -0.03 0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 11 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.32 0.10 0.31 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.32 -0.02 -0.17 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.02 -0.08 0.03 0.00 0.02 0.00 0.00 0.00 17 1 0.11 0.40 0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.43 0.26 0.42 0.03 -0.02 -0.03 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 -0.01 0.04 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.69 0.71 ------------------- - 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 -- 795.019781619.455511819.39531 X 0.99756 -0.06889 -0.01148 Y 0.06898 0.99759 0.00702 Z 0.01097 -0.00780 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10895 0.05348 0.04761 Rotational constants (GHZ): 2.27006 1.11441 0.99195 Zero-point vibrational energy 499617.9 (Joules/Mol) 119.41154 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.46 128.71 223.73 263.32 315.26 (Kelvin) 360.56 369.88 384.18 397.70 474.19 487.60 526.64 545.58 662.42 690.56 783.23 808.09 1117.07 1200.78 1225.08 1308.87 1370.25 1380.75 1434.29 1478.73 1541.34 1598.27 1652.66 1706.67 1740.20 1808.72 1849.99 1885.89 1898.33 1968.99 2027.48 2031.07 2043.42 2059.38 2065.43 2124.33 2138.49 2152.68 2154.91 2159.52 2165.43 2190.53 4380.43 4392.38 4403.13 4408.06 4424.55 4468.63 4493.33 4515.23 4521.23 4522.92 4526.33 4534.42 5578.01 Zero-point correction= 0.190294 (Hartree/Particle) Thermal correction to Energy= 0.201252 Thermal correction to Enthalpy= 0.202196 Thermal correction to Gibbs Free Energy= 0.154149 Sum of electronic and zero-point Energies= -461.859638 Sum of electronic and thermal Energies= -461.848681 Sum of electronic and thermal Enthalpies= -461.847737 Sum of electronic and thermal Free Energies= -461.895784 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.287 40.491 101.124 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.239 Vibrational 124.510 34.529 29.937 Vibration 1 0.599 1.965 3.972 Vibration 2 0.602 1.957 3.672 Vibration 3 0.620 1.897 2.604 Vibration 4 0.631 1.863 2.297 Vibration 5 0.647 1.812 1.966 Vibration 6 0.663 1.762 1.726 Vibration 7 0.667 1.751 1.682 Vibration 8 0.672 1.734 1.615 Vibration 9 0.678 1.717 1.556 Vibration 10 0.712 1.616 1.262 Vibration 11 0.719 1.598 1.217 Vibration 12 0.739 1.542 1.096 Vibration 13 0.749 1.515 1.042 Vibration 14 0.818 1.338 0.765 Vibration 15 0.836 1.294 0.710 Vibration 16 0.900 1.152 0.556 Vibration 17 0.917 1.114 0.521 Q Log10(Q) Ln(Q) Total Bot 0.124904D-70 -70.903424 -163.261168 Total V=0 0.422416D+17 16.625741 38.282183 Vib (Bot) 0.188889D-84 -84.723794 -195.083744 Vib (Bot) 1 0.268387D+01 0.428762 0.987260 Vib (Bot) 2 0.229853D+01 0.361450 0.832269 Vib (Bot) 3 0.130185D+01 0.114560 0.263785 Vib (Bot) 4 0.109631D+01 0.039934 0.091951 Vib (Bot) 5 0.903050D+00 -0.044288 -0.101977 Vib (Bot) 6 0.778578D+00 -0.108698 -0.250286 Vib (Bot) 7 0.756603D+00 -0.121132 -0.278916 Vib (Bot) 8 0.724867D+00 -0.139742 -0.321767 Vib (Bot) 9 0.696869D+00 -0.156849 -0.361157 Vib (Bot) 10 0.567077D+00 -0.246358 -0.567260 Vib (Bot) 11 0.548289D+00 -0.260990 -0.600953 Vib (Bot) 12 0.498721D+00 -0.302142 -0.695708 Vib (Bot) 13 0.477083D+00 -0.321406 -0.740066 Vib (Bot) 14 0.369304D+00 -0.432617 -0.996136 Vib (Bot) 15 0.348466D+00 -0.457840 -1.054215 Vib (Bot) 16 0.289834D+00 -0.537850 -1.238445 Vib (Bot) 17 0.276281D+00 -0.558649 -1.286337 Vib (V=0) 0.638810D+03 2.805371 6.459606 Vib (V=0) 1 0.323005D+01 0.509209 1.172497 Vib (V=0) 2 0.285228D+01 0.455192 1.048119 Vib (V=0) 3 0.189456D+01 0.277509 0.638988 Vib (V=0) 4 0.170495D+01 0.231711 0.533534 Vib (V=0) 5 0.153223D+01 0.185324 0.426725 Vib (V=0) 6 0.142530D+01 0.153907 0.354384 Vib (V=0) 7 0.140689D+01 0.148260 0.341381 Vib (V=0) 8 0.138059D+01 0.140064 0.322508 Vib (V=0) 9 0.135769D+01 0.132800 0.305783 Vib (V=0) 10 0.125603D+01 0.098999 0.227953 Vib (V=0) 11 0.124204D+01 0.094135 0.216754 Vib (V=0) 12 0.120620D+01 0.081420 0.187478 Vib (V=0) 13 0.119109D+01 0.075945 0.174870 Vib (V=0) 14 0.112160D+01 0.049838 0.114755 Vib (V=0) 15 0.110945D+01 0.045107 0.103864 Vib (V=0) 16 0.107793D+01 0.032591 0.075043 Vib (V=0) 17 0.107125D+01 0.029892 0.068830 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.547877D+06 5.738683 13.213807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001661 -0.000000762 0.000001268 2 6 -0.000005758 0.000000622 0.000001794 3 1 0.000000131 -0.000000925 -0.000002864 4 1 0.000001115 -0.000009415 -0.000001695 5 6 0.000005128 -0.000004295 -0.000010114 6 6 -0.000007616 0.000002525 -0.000001199 7 1 0.000002420 0.000002726 -0.000006152 8 1 -0.000000447 -0.000005566 0.000000201 9 6 0.000032269 0.000014091 0.000018724 10 1 -0.000007019 -0.000007879 -0.000001838 11 6 -0.000007333 -0.000005780 -0.000001443 12 1 0.000004810 0.000000285 0.000001417 13 1 -0.000002193 0.000000257 -0.000000836 14 1 0.000000676 0.000004986 -0.000004832 15 6 0.000001323 0.000001706 -0.000000536 16 1 0.000003976 0.000000353 0.000001617 17 1 -0.000002299 -0.000003916 0.000001073 18 1 -0.000004762 0.000004395 0.000000360 19 8 -0.000000067 0.000020112 0.000005348 20 8 -0.000001702 -0.000007610 0.000003168 21 8 -0.000021186 -0.000010256 0.000006322 22 1 0.000006873 0.000004345 -0.000009785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032269 RMS 0.000007447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014848 RMS 0.000003683 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 --- 0.00207 0.00258 0.00287 0.00298 0.00420 Eigenvalues --- 0.00708 0.00867 0.03419 0.03717 0.03792 Eigenvalues --- 0.04218 0.04382 0.04477 0.04496 0.04526 Eigenvalues --- 0.04560 0.04645 0.05668 0.06925 0.06976 Eigenvalues --- 0.07111 0.07791 0.11226 0.12281 0.12365 Eigenvalues --- 0.12631 0.12935 0.13333 0.14051 0.14436 Eigenvalues --- 0.14705 0.15114 0.16404 0.18037 0.18519 Eigenvalues --- 0.19563 0.20852 0.21397 0.24485 0.27323 Eigenvalues --- 0.29151 0.29437 0.31402 0.32857 0.33253 Eigenvalues --- 0.33615 0.33896 0.34065 0.34225 0.34342 Eigenvalues --- 0.34378 0.34481 0.34636 0.34841 0.34988 Eigenvalues --- 0.35757 0.37010 0.38420 0.53661 0.54118 Angle between quadratic step and forces= 73.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029241 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R2 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R3 2.05867 0.00001 0.00000 0.00003 0.00003 2.05870 R4 2.87267 0.00000 0.00000 -0.00001 -0.00001 2.87265 R5 2.88658 0.00000 0.00000 0.00001 0.00001 2.88659 R6 2.86884 0.00000 0.00000 0.00001 0.00001 2.86884 R7 2.80293 0.00001 0.00000 0.00007 0.00007 2.80299 R8 2.06616 0.00001 0.00000 0.00003 0.00003 2.06619 R9 2.06209 0.00000 0.00000 0.00002 0.00002 2.06211 R10 2.89115 0.00000 0.00000 -0.00002 -0.00002 2.89113 R11 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 R12 2.87169 0.00000 0.00000 -0.00001 -0.00001 2.87168 R13 2.68648 0.00001 0.00000 0.00008 0.00008 2.68657 R14 2.05762 0.00000 0.00000 0.00002 0.00002 2.05764 R15 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R16 2.06495 0.00001 0.00000 0.00001 0.00001 2.06496 R17 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R18 2.05881 0.00000 0.00000 0.00001 0.00001 2.05883 R19 2.05736 0.00000 0.00000 0.00001 0.00001 2.05737 R20 2.45014 -0.00001 0.00000 -0.00002 -0.00002 2.45012 R21 1.81200 0.00001 0.00000 0.00002 0.00002 1.81202 A1 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A2 1.89470 0.00000 0.00000 -0.00002 -0.00002 1.89468 A3 1.92773 0.00000 0.00000 0.00000 0.00000 1.92772 A4 1.89786 0.00000 0.00000 -0.00001 -0.00001 1.89785 A5 1.93076 0.00000 0.00000 0.00002 0.00002 1.93078 A6 1.91255 0.00000 0.00000 0.00001 0.00001 1.91256 A7 1.93016 0.00000 0.00000 0.00001 0.00001 1.93016 A8 1.94881 0.00000 0.00000 0.00002 0.00002 1.94883 A9 1.87567 0.00000 0.00000 0.00004 0.00004 1.87570 A10 1.98791 0.00000 0.00000 -0.00003 -0.00003 1.98788 A11 1.91800 0.00000 0.00000 -0.00002 -0.00002 1.91798 A12 1.79555 0.00000 0.00000 -0.00001 -0.00001 1.79554 A13 1.87795 0.00000 0.00000 -0.00003 -0.00003 1.87792 A14 1.86900 0.00000 0.00000 -0.00001 -0.00001 1.86899 A15 2.06887 -0.00001 0.00000 -0.00003 -0.00003 2.06884 A16 1.86321 0.00000 0.00000 0.00002 0.00002 1.86322 A17 1.90618 0.00001 0.00000 0.00004 0.00004 1.90622 A18 1.86873 0.00000 0.00000 0.00001 0.00001 1.86873 A19 1.90621 0.00000 0.00000 0.00003 0.00003 1.90625 A20 1.99577 0.00000 0.00000 0.00006 0.00006 1.99583 A21 1.90016 0.00000 0.00000 -0.00001 -0.00001 1.90015 A22 1.90451 0.00000 0.00000 0.00007 0.00007 1.90458 A23 1.81354 0.00000 0.00000 -0.00011 -0.00011 1.81344 A24 1.93466 0.00000 0.00000 -0.00006 -0.00006 1.93460 A25 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A26 1.91319 0.00000 0.00000 -0.00003 -0.00003 1.91316 A27 1.92973 0.00000 0.00000 0.00001 0.00001 1.92974 A28 1.89873 0.00000 0.00000 0.00003 0.00003 1.89876 A29 1.87198 0.00000 0.00000 0.00001 0.00001 1.87199 A30 1.89893 0.00000 0.00000 -0.00001 -0.00001 1.89892 A31 1.92825 0.00000 0.00000 0.00001 0.00001 1.92827 A32 1.91184 0.00000 0.00000 0.00001 0.00001 1.91185 A33 1.94635 -0.00001 0.00000 -0.00004 -0.00004 1.94630 A34 1.89374 0.00000 0.00000 0.00001 0.00001 1.89374 A35 1.89058 0.00000 0.00000 0.00002 0.00002 1.89060 A36 1.89193 0.00000 0.00000 -0.00001 -0.00001 1.89192 A37 1.98071 -0.00001 0.00000 -0.00003 -0.00003 1.98068 A38 1.89237 -0.00001 0.00000 -0.00006 -0.00006 1.89231 D1 3.03660 0.00000 0.00000 -0.00003 -0.00003 3.03657 D2 -1.01362 0.00000 0.00000 -0.00005 -0.00005 -1.01367 D3 0.94304 0.00000 0.00000 -0.00004 -0.00004 0.94300 D4 0.93228 0.00000 0.00000 -0.00004 -0.00004 0.93224 D5 -3.11794 0.00000 0.00000 -0.00005 -0.00005 -3.11800 D6 -1.16128 0.00000 0.00000 -0.00004 -0.00004 -1.16133 D7 -1.16005 0.00000 0.00000 -0.00005 -0.00005 -1.16010 D8 1.07291 0.00000 0.00000 -0.00006 -0.00006 1.07285 D9 3.02957 0.00000 0.00000 -0.00005 -0.00005 3.02952 D10 -1.13633 0.00000 0.00000 -0.00008 -0.00008 -1.13641 D11 0.86117 0.00000 0.00000 -0.00008 -0.00008 0.86109 D12 2.97497 0.00000 0.00000 -0.00009 -0.00009 2.97488 D13 2.93543 0.00000 0.00000 -0.00009 -0.00009 2.93534 D14 -1.35026 0.00000 0.00000 -0.00009 -0.00009 -1.35035 D15 0.76354 0.00000 0.00000 -0.00010 -0.00010 0.76344 D16 0.93164 0.00000 0.00000 -0.00004 -0.00004 0.93160 D17 2.92914 0.00000 0.00000 -0.00004 -0.00004 2.92910 D18 -1.24024 0.00000 0.00000 -0.00005 -0.00005 -1.24030 D19 0.87275 0.00000 0.00000 -0.00002 -0.00002 0.87273 D20 -1.21247 0.00000 0.00000 -0.00004 -0.00004 -1.21251 D21 2.97638 0.00000 0.00000 -0.00001 -0.00001 2.97637 D22 3.07441 0.00000 0.00000 -0.00002 -0.00002 3.07440 D23 0.98919 0.00000 0.00000 -0.00004 -0.00004 0.98915 D24 -1.10515 0.00000 0.00000 -0.00001 -0.00001 -1.10515 D25 -1.13380 0.00000 0.00000 -0.00006 -0.00006 -1.13386 D26 3.06417 0.00000 0.00000 -0.00009 -0.00009 3.06408 D27 0.96983 0.00000 0.00000 -0.00006 -0.00006 0.96977 D28 1.07346 0.00000 0.00000 0.00007 0.00007 1.07353 D29 -1.02782 0.00000 0.00000 0.00005 0.00005 -1.02777 D30 3.13223 0.00000 0.00000 0.00010 0.00010 3.13233 D31 -1.01469 0.00000 0.00000 -0.00027 -0.00027 -1.01496 D32 1.12477 0.00000 0.00000 -0.00011 -0.00011 1.12466 D33 -2.98413 0.00000 0.00000 -0.00016 -0.00016 -2.98429 D34 3.11052 0.00000 0.00000 -0.00025 -0.00025 3.11028 D35 -1.03320 0.00000 0.00000 -0.00009 -0.00009 -1.03329 D36 1.14108 0.00000 0.00000 -0.00013 -0.00013 1.14095 D37 1.09925 0.00000 0.00000 -0.00029 -0.00029 1.09896 D38 -3.04447 0.00000 0.00000 -0.00014 -0.00014 -3.04461 D39 -0.87019 0.00000 0.00000 -0.00018 -0.00018 -0.87036 D40 -1.12034 0.00000 0.00000 -0.00011 -0.00011 -1.12044 D41 3.05669 0.00000 0.00000 -0.00012 -0.00012 3.05657 D42 0.96326 0.00000 0.00000 -0.00009 -0.00009 0.96317 D43 1.02005 0.00000 0.00000 0.00003 0.00003 1.02008 D44 -1.08611 0.00000 0.00000 0.00002 0.00002 -1.08610 D45 3.10365 0.00000 0.00000 0.00005 0.00005 3.10370 D46 3.00701 0.00000 0.00000 -0.00009 -0.00009 3.00692 D47 0.90085 0.00000 0.00000 -0.00011 -0.00011 0.90074 D48 -1.19258 0.00000 0.00000 -0.00007 -0.00007 -1.19265 D49 -1.22792 0.00000 0.00000 0.00175 0.00175 -1.22617 D50 3.02552 0.00000 0.00000 0.00177 0.00177 3.02728 D51 0.98191 0.00001 0.00000 0.00177 0.00177 0.98368 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.757459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5275 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5181 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5299 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5196 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4216 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.089 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0927 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2966 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9589 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8386 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5583 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4507 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7395 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6246 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5809 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5898 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6588 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.4678 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.8989 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8935 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.8776 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5985 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0858 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.5375 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7539 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2163 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.0701 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.2179 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.3491 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.8713 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.1206 -DE/DX = 0.0 ! ! A23 A(10,9,21) 103.9084 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.848 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.7305 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.6179 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5657 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7892 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.2565 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.8008 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4808 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5404 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.5175 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5031 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3224 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3995 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4865 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4247 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 173.9844 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -58.0761 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 54.032 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 53.4157 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -178.6448 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -66.5367 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -66.4661 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 61.4733 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 173.5815 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -65.107 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 49.3413 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 170.4534 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 168.1875 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -77.3642 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 43.7478 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.379 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 167.8272 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -71.0607 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 50.005 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -69.4694 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 170.5339 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 176.1508 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.6765 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -63.3202 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -64.9618 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 175.5639 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 55.5672 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.5044 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.8896 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.4638 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -58.1374 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 64.4448 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -170.978 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.2199 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -59.1979 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 65.3793 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 62.9826 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -174.4352 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -49.8579 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -64.1905 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 175.1353 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 55.1908 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 58.4446 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -62.2297 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.8259 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 172.2889 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 51.6147 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -68.3298 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.3544 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 173.3495 -DE/DX = 0.0 ! ! 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.00000702,0.00000788,0.00000184,0.00000733,0.00000578,0.00000144,-0.00 000481,-0.00000028,-0.00000142,0.00000219,-0.00000026,0.00000084,-0.00 000068,-0.00000499,0.00000483,-0.00000132,-0.00000171,0.00000054,-0.00 000398,-0.00000035,-0.00000162,0.00000230,0.00000392,-0.00000107,0.000 00476,-0.00000439,-0.00000036,0.00000007,-0.00002011,-0.00000535,0.000 00170,0.00000761,-0.00000317,0.00002119,0.00001026,-0.00000632,-0.0000 0687,-0.00000435,0.00000979\\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 6 days 2 hours 45 minutes 2.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 08:11:05 2018.