Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8231630/Gau-23309.inp" -scrdir="/scratch/8231630/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 23314. 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 28-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-b63.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=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 6 -1.39778 -1.07469 -1.11443 1 -1.65069 -0.72085 -2.12026 1 -0.43751 -1.58741 -1.18171 1 -2.16147 -1.79184 -0.7955 6 -1.36432 0.11187 -0.146 6 -0.25915 1.15944 -0.48576 1 -0.45254 2.0585 0.11215 1 -0.42219 1.44397 -1.53829 6 1.17899 0.77663 -0.28624 1 0.34966 -0.80235 2.10089 6 2.09064 1.48579 0.66744 1 1.61264 1.65946 1.64152 1 3.00478 0.90623 0.82026 1 2.37791 2.47813 0.28065 6 -2.72916 0.81736 -0.11917 1 -2.75736 1.58923 0.65747 1 -2.91574 1.29415 -1.08746 1 -3.53065 0.09799 0.07545 8 -1.26378 -0.34233 1.22806 8 -0.1279 -1.25166 1.38064 1 1.45992 -1.68674 0.09412 8 1.67058 -0.17993 -1.08119 8 2.2721 -1.30069 -0.29681 The following ModRedundant input section has been read: B 22 23 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(1,3) 1.0907 estimate D2E/DX2 ! ! R3 R(1,4) 1.0951 estimate D2E/DX2 ! ! R4 R(1,5) 1.532 estimate D2E/DX2 ! ! R5 R(5,6) 1.5602 estimate D2E/DX2 ! ! R6 R(5,15) 1.5366 estimate D2E/DX2 ! ! R7 R(5,19) 1.4507 estimate D2E/DX2 ! ! R8 R(6,7) 1.0969 estimate D2E/DX2 ! ! R9 R(6,8) 1.1024 estimate D2E/DX2 ! ! R10 R(6,9) 1.5015 estimate D2E/DX2 ! ! R11 R(9,11) 1.4978 estimate D2E/DX2 ! ! R12 R(9,22) 1.3374 estimate D2E/DX2 ! ! R13 R(10,20) 0.974 estimate D2E/DX2 ! ! R14 R(11,12) 1.0989 estimate D2E/DX2 ! ! R15 R(11,13) 1.0931 estimate D2E/DX2 ! ! R16 R(11,14) 1.1031 estimate D2E/DX2 ! ! R17 R(15,16) 1.0953 estimate D2E/DX2 ! ! R18 R(15,17) 1.0953 estimate D2E/DX2 ! ! R19 R(15,18) 1.0944 estimate D2E/DX2 ! ! R20 R(19,20) 1.463 estimate D2E/DX2 ! ! R21 R(21,23) 0.9806 estimate D2E/DX2 ! ! R22 R(22,23) 1.4944 Frozen ! ! A1 A(2,1,3) 107.3599 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5307 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.5833 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9118 estimate D2E/DX2 ! ! A5 A(3,1,5) 112.5745 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.7763 estimate D2E/DX2 ! ! A7 A(1,5,6) 113.4441 estimate D2E/DX2 ! ! A8 A(1,5,15) 110.3191 estimate D2E/DX2 ! ! A9 A(1,5,19) 110.9635 estimate D2E/DX2 ! ! A10 A(6,5,15) 108.9474 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.5551 estimate D2E/DX2 ! ! A12 A(15,5,19) 100.8806 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.8626 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.0481 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.5766 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4273 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7817 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.5305 estimate D2E/DX2 ! ! A19 A(6,9,11) 123.1514 estimate D2E/DX2 ! ! A20 A(6,9,22) 117.0918 estimate D2E/DX2 ! ! A21 A(11,9,22) 119.5624 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.9917 estimate D2E/DX2 ! ! A23 A(9,11,13) 110.3031 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.1711 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.8838 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.3748 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.9505 estimate D2E/DX2 ! ! A28 A(5,15,16) 111.0256 estimate D2E/DX2 ! ! A29 A(5,15,17) 109.6155 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.5973 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.402 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.5574 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.5772 estimate D2E/DX2 ! ! A34 A(5,19,20) 110.3162 estimate D2E/DX2 ! ! A35 A(10,20,19) 99.8505 estimate D2E/DX2 ! ! A36 A(9,22,23) 111.8628 estimate D2E/DX2 ! ! A37 A(21,23,22) 99.8536 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -63.436 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 59.1101 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 170.0523 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 55.9618 estimate D2E/DX2 ! ! D5 D(3,1,5,15) 178.5079 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -70.5499 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 177.4609 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -59.9929 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 50.9493 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 167.8078 estimate D2E/DX2 ! ! D11 D(1,5,6,8) 54.1125 estimate D2E/DX2 ! ! D12 D(1,5,6,9) -69.4469 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 44.5059 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -69.1893 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 167.2512 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -65.9934 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -179.6886 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 56.752 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 173.0392 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -67.2236 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 52.4622 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -61.8136 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 57.9236 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.6094 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 55.6731 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 175.4104 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.9038 estimate D2E/DX2 ! ! D28 D(1,5,19,20) 53.3491 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -74.1997 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 170.2414 estimate D2E/DX2 ! ! D31 D(5,6,9,11) -118.3201 estimate D2E/DX2 ! ! D32 D(5,6,9,22) 66.7783 estimate D2E/DX2 ! ! D33 D(7,6,9,11) 4.4657 estimate D2E/DX2 ! ! D34 D(7,6,9,22) -170.436 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 119.8621 estimate D2E/DX2 ! ! D36 D(8,6,9,22) -55.0396 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 45.5207 estimate D2E/DX2 ! ! D38 D(6,9,11,13) 166.9595 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -73.3255 estimate D2E/DX2 ! ! D40 D(22,9,11,12) -139.6979 estimate D2E/DX2 ! ! D41 D(22,9,11,13) -18.2591 estimate D2E/DX2 ! ! D42 D(22,9,11,14) 101.4559 estimate D2E/DX2 ! ! D43 D(6,9,22,23) -125.252 estimate D2E/DX2 ! ! D44 D(11,9,22,23) 59.6549 estimate D2E/DX2 ! ! D45 D(5,19,20,10) 125.0454 estimate D2E/DX2 ! ! D46 D(9,22,23,21) 69.2769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397775 -1.074687 -1.114431 2 1 0 -1.650686 -0.720851 -2.120262 3 1 0 -0.437509 -1.587407 -1.181712 4 1 0 -2.161474 -1.791841 -0.795503 5 6 0 -1.364323 0.111872 -0.146003 6 6 0 -0.259152 1.159436 -0.485762 7 1 0 -0.452544 2.058498 0.112149 8 1 0 -0.422188 1.443966 -1.538290 9 6 0 1.178989 0.776631 -0.286239 10 1 0 0.349662 -0.802354 2.100894 11 6 0 2.090645 1.485787 0.667444 12 1 0 1.612640 1.659462 1.641522 13 1 0 3.004776 0.906232 0.820263 14 1 0 2.377909 2.478129 0.280653 15 6 0 -2.729161 0.817362 -0.119165 16 1 0 -2.757359 1.589226 0.657472 17 1 0 -2.915735 1.294152 -1.087459 18 1 0 -3.530654 0.097992 0.075454 19 8 0 -1.263784 -0.342332 1.228059 20 8 0 -0.127902 -1.251663 1.380642 21 1 0 1.459917 -1.686742 0.094117 22 8 0 1.670576 -0.179927 -1.081186 23 8 0 2.272099 -1.300685 -0.296812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095838 0.000000 3 H 1.090651 1.761702 0.000000 4 H 1.095108 1.778457 1.778484 0.000000 5 C 1.531958 2.161742 2.195274 2.163660 0.000000 6 C 2.585148 2.853671 2.839244 3.524884 1.560202 7 H 3.494969 3.760849 3.868711 4.309221 2.165026 8 H 2.734052 2.556234 3.052311 3.747972 2.144891 9 C 3.279176 3.689601 3.000602 4.244419 2.632491 10 H 3.669607 4.671851 3.465754 3.959041 2.970202 11 C 4.679763 5.161212 4.388105 5.564492 3.806067 12 H 4.912580 5.519620 4.766122 5.665203 3.801656 13 H 5.200917 5.741726 4.698454 6.048176 4.544635 14 H 5.368850 5.676922 5.156905 6.324299 4.448090 15 C 2.518530 2.744740 3.487634 2.754567 1.536626 16 H 3.476283 3.778490 4.342269 3.727979 2.183734 17 H 2.813597 2.593698 3.801825 3.190220 2.165873 18 H 2.709276 3.004322 3.740131 2.490921 2.177665 19 O 2.457958 3.391788 2.835479 2.646078 1.450674 20 O 2.805225 3.854473 2.602737 3.027014 2.391361 21 H 3.162531 3.938562 2.288631 3.730542 3.356933 22 O 3.196323 3.521798 2.536755 4.167072 3.189095 23 O 3.766637 4.364564 2.864827 4.488485 3.904052 6 7 8 9 10 6 C 0.000000 7 H 1.096910 0.000000 8 H 1.102431 1.761397 0.000000 9 C 1.501532 2.112770 2.139331 0.000000 10 H 3.303039 3.575348 4.345730 2.979829 0.000000 11 C 2.637790 2.665363 3.343851 1.497842 3.212692 12 H 2.877320 2.600615 3.781292 2.164187 2.804759 13 H 3.524633 3.712439 4.194760 2.138841 3.407185 14 H 3.046380 2.866347 3.495510 2.157283 4.264813 15 C 2.520387 2.603250 2.780049 3.911932 4.126899 16 H 2.780781 2.414491 3.208659 4.128648 4.178122 17 H 2.727200 2.844397 2.538399 4.204348 5.022325 18 H 3.484875 3.649615 3.752116 4.772013 4.468767 19 O 2.490336 2.768998 3.398798 3.084204 1.891208 20 O 3.051899 3.559724 3.984116 2.932649 0.974017 21 H 3.375231 4.205313 4.001050 2.508346 2.458040 22 O 2.423277 3.307905 2.688054 1.337386 3.501123 23 O 3.534845 4.344541 4.041480 2.347391 3.113373 11 12 13 14 15 11 C 0.000000 12 H 1.098854 0.000000 13 H 1.093103 1.783217 0.000000 14 H 1.103119 1.762900 1.776232 0.000000 15 C 4.929105 4.760293 5.811063 5.385180 0.000000 16 H 4.849118 4.479975 5.804755 5.225239 1.095324 17 H 5.308507 5.299714 6.232362 5.594301 1.095323 18 H 5.820260 5.598592 6.627204 6.373247 1.094423 19 O 3.861153 3.528731 4.466074 4.702606 2.303743 20 O 3.595029 3.401793 3.845024 4.626058 3.646482 21 H 3.285036 3.689833 3.104415 4.268917 4.885120 22 O 2.451279 3.286312 2.564242 3.069232 4.612782 23 O 2.954174 3.599235 2.579759 3.824147 5.434177 16 17 18 19 20 16 H 0.000000 17 H 1.776777 0.000000 18 H 1.777782 1.778002 0.000000 19 O 2.507439 3.281561 2.580907 0.000000 20 O 3.937978 4.510511 3.886361 1.463008 0.000000 21 H 5.369800 5.424775 5.300134 3.242192 2.089404 22 O 5.075376 4.817385 5.335527 3.737574 3.231677 23 O 5.878579 5.854223 5.980537 3.968141 2.928525 21 22 23 21 H 0.000000 22 O 1.922552 0.000000 23 O 0.980564 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397775 -1.074687 -1.114431 2 1 0 -1.650686 -0.720851 -2.120262 3 1 0 -0.437509 -1.587407 -1.181712 4 1 0 -2.161474 -1.791841 -0.795503 5 6 0 -1.364323 0.111872 -0.146003 6 6 0 -0.259152 1.159436 -0.485762 7 1 0 -0.452544 2.058498 0.112149 8 1 0 -0.422188 1.443966 -1.538290 9 6 0 1.178989 0.776631 -0.286239 10 1 0 0.349662 -0.802354 2.100894 11 6 0 2.090645 1.485787 0.667444 12 1 0 1.612640 1.659462 1.641522 13 1 0 3.004776 0.906232 0.820263 14 1 0 2.377909 2.478129 0.280653 15 6 0 -2.729161 0.817362 -0.119165 16 1 0 -2.757359 1.589226 0.657472 17 1 0 -2.915735 1.294152 -1.087459 18 1 0 -3.530654 0.097992 0.075454 19 8 0 -1.263784 -0.342332 1.228059 20 8 0 -0.127902 -1.251663 1.380642 21 1 0 1.459917 -1.686742 0.094117 22 8 0 1.670576 -0.179927 -1.081186 23 8 0 2.272099 -1.300685 -0.296812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8479162 0.9506297 0.8832903 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 612.0204413098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 612.0043271245 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.81D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.163332307 A.U. after 18 cycles NFock= 18 Conv=0.78D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7615, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32593 -19.32388 -19.31825 -19.29249 -10.36888 Alpha occ. eigenvalues -- -10.35118 -10.30408 -10.29168 -10.29074 -10.28190 Alpha occ. eigenvalues -- -1.22988 -1.21642 -1.04158 -1.03085 -0.90058 Alpha occ. eigenvalues -- -0.85873 -0.80534 -0.80052 -0.69197 -0.66900 Alpha occ. eigenvalues -- -0.62166 -0.60003 -0.58873 -0.57887 -0.55740 Alpha occ. eigenvalues -- -0.53753 -0.52500 -0.50906 -0.50358 -0.48952 Alpha occ. eigenvalues -- -0.48427 -0.47977 -0.47067 -0.46587 -0.44501 Alpha occ. eigenvalues -- -0.43463 -0.41479 -0.39654 -0.37093 -0.36264 Alpha occ. eigenvalues -- -0.25688 Alpha virt. eigenvalues -- 0.02550 0.03064 0.03573 0.04047 0.04917 Alpha virt. eigenvalues -- 0.05246 0.05271 0.05827 0.06216 0.06886 Alpha virt. eigenvalues -- 0.07566 0.07817 0.08003 0.08118 0.09141 Alpha virt. eigenvalues -- 0.09761 0.10187 0.10933 0.11173 0.11748 Alpha virt. eigenvalues -- 0.12431 0.12783 0.13319 0.13510 0.13806 Alpha virt. eigenvalues -- 0.14141 0.14488 0.14824 0.15268 0.15441 Alpha virt. eigenvalues -- 0.15710 0.16281 0.16839 0.17322 0.17865 Alpha virt. eigenvalues -- 0.18353 0.18809 0.19808 0.20360 0.21128 Alpha virt. eigenvalues -- 0.21481 0.21658 0.22224 0.22245 0.22978 Alpha virt. eigenvalues -- 0.23438 0.23599 0.24102 0.24807 0.25252 Alpha virt. eigenvalues -- 0.25326 0.26251 0.26602 0.27085 0.27463 Alpha virt. eigenvalues -- 0.28250 0.28367 0.28636 0.28942 0.29668 Alpha virt. eigenvalues -- 0.30215 0.30402 0.30822 0.31235 0.32034 Alpha virt. eigenvalues -- 0.32186 0.32557 0.33120 0.33541 0.34413 Alpha virt. eigenvalues -- 0.35248 0.35596 0.36231 0.36483 0.36648 Alpha virt. eigenvalues -- 0.36883 0.37554 0.38157 0.38632 0.38793 Alpha virt. eigenvalues -- 0.39357 0.39912 0.40261 0.40399 0.40749 Alpha virt. eigenvalues -- 0.41442 0.42018 0.42064 0.42552 0.42780 Alpha virt. eigenvalues -- 0.43077 0.43430 0.43716 0.43983 0.44389 Alpha virt. eigenvalues -- 0.45155 0.45453 0.46177 0.46312 0.46880 Alpha virt. eigenvalues -- 0.47213 0.47851 0.48589 0.48782 0.49338 Alpha virt. eigenvalues -- 0.49463 0.49815 0.50601 0.51027 0.51507 Alpha virt. eigenvalues -- 0.52088 0.52460 0.52735 0.53060 0.53302 Alpha virt. eigenvalues -- 0.53976 0.54163 0.54844 0.55209 0.56005 Alpha virt. eigenvalues -- 0.56345 0.56755 0.57192 0.57489 0.58678 Alpha virt. eigenvalues -- 0.58971 0.59545 0.60010 0.60322 0.61509 Alpha virt. eigenvalues -- 0.61650 0.61739 0.63104 0.63451 0.64124 Alpha virt. eigenvalues -- 0.64345 0.65105 0.66232 0.66406 0.67693 Alpha virt. eigenvalues -- 0.68195 0.68742 0.69411 0.69844 0.71018 Alpha virt. eigenvalues -- 0.71767 0.72343 0.73130 0.73812 0.73973 Alpha virt. eigenvalues -- 0.74568 0.75135 0.75898 0.76631 0.77372 Alpha virt. eigenvalues -- 0.77578 0.78419 0.78590 0.79351 0.79923 Alpha virt. eigenvalues -- 0.80542 0.81161 0.81875 0.82738 0.83066 Alpha virt. eigenvalues -- 0.83961 0.84818 0.85317 0.85928 0.86063 Alpha virt. eigenvalues -- 0.86668 0.87457 0.87800 0.88166 0.88908 Alpha virt. eigenvalues -- 0.89157 0.89703 0.89990 0.90413 0.91565 Alpha virt. eigenvalues -- 0.91872 0.92217 0.92814 0.93240 0.93817 Alpha virt. eigenvalues -- 0.94980 0.95385 0.95899 0.96530 0.96986 Alpha virt. eigenvalues -- 0.97300 0.97431 0.97916 0.98488 0.99268 Alpha virt. eigenvalues -- 0.99908 1.01036 1.01504 1.02231 1.02624 Alpha virt. eigenvalues -- 1.02952 1.03391 1.04394 1.05328 1.05408 Alpha virt. eigenvalues -- 1.05761 1.06375 1.06997 1.07298 1.08246 Alpha virt. eigenvalues -- 1.08972 1.09299 1.10143 1.10658 1.11258 Alpha virt. eigenvalues -- 1.11530 1.12246 1.13047 1.13689 1.14363 Alpha virt. eigenvalues -- 1.14640 1.15883 1.16497 1.17333 1.17624 Alpha virt. eigenvalues -- 1.18042 1.18835 1.19361 1.19518 1.20404 Alpha virt. eigenvalues -- 1.20660 1.21935 1.23008 1.23533 1.23817 Alpha virt. eigenvalues -- 1.23965 1.25227 1.25592 1.26479 1.27361 Alpha virt. eigenvalues -- 1.27458 1.28579 1.29420 1.29786 1.30534 Alpha virt. eigenvalues -- 1.32293 1.32507 1.33085 1.33926 1.34406 Alpha virt. eigenvalues -- 1.34934 1.35916 1.36111 1.36854 1.37587 Alpha virt. eigenvalues -- 1.38293 1.39247 1.40188 1.41337 1.41785 Alpha virt. eigenvalues -- 1.42140 1.42700 1.43014 1.44280 1.44590 Alpha virt. eigenvalues -- 1.45541 1.45681 1.45972 1.47205 1.48104 Alpha virt. eigenvalues -- 1.48361 1.49302 1.51158 1.51479 1.51745 Alpha virt. eigenvalues -- 1.52325 1.52908 1.53986 1.54358 1.54847 Alpha virt. eigenvalues -- 1.55727 1.56167 1.57138 1.57473 1.57617 Alpha virt. eigenvalues -- 1.58092 1.58863 1.59190 1.59721 1.60546 Alpha virt. eigenvalues -- 1.62102 1.62545 1.63176 1.63555 1.63789 Alpha virt. eigenvalues -- 1.64172 1.65261 1.65882 1.66205 1.66495 Alpha virt. eigenvalues -- 1.67818 1.68642 1.69030 1.69432 1.70342 Alpha virt. eigenvalues -- 1.71063 1.71846 1.71970 1.73206 1.73308 Alpha virt. eigenvalues -- 1.74306 1.74929 1.75994 1.76084 1.77435 Alpha virt. eigenvalues -- 1.77996 1.78616 1.80287 1.80767 1.81125 Alpha virt. eigenvalues -- 1.81941 1.82517 1.83536 1.83948 1.84768 Alpha virt. eigenvalues -- 1.86139 1.86725 1.87164 1.87536 1.88254 Alpha virt. eigenvalues -- 1.89574 1.90071 1.90826 1.92184 1.93283 Alpha virt. eigenvalues -- 1.93850 1.94492 1.95621 1.96400 1.97744 Alpha virt. eigenvalues -- 1.98713 1.99639 1.99880 2.00891 2.01623 Alpha virt. eigenvalues -- 2.02665 2.03404 2.03993 2.05038 2.05644 Alpha virt. eigenvalues -- 2.06028 2.07082 2.08429 2.08972 2.09890 Alpha virt. eigenvalues -- 2.10963 2.12349 2.13083 2.13785 2.14494 Alpha virt. eigenvalues -- 2.15515 2.16653 2.17150 2.18170 2.18726 Alpha virt. eigenvalues -- 2.21219 2.21428 2.22209 2.23083 2.23963 Alpha virt. eigenvalues -- 2.25585 2.26263 2.27843 2.28677 2.29108 Alpha virt. eigenvalues -- 2.30809 2.32104 2.32688 2.33604 2.34242 Alpha virt. eigenvalues -- 2.36305 2.37740 2.37950 2.39225 2.40919 Alpha virt. eigenvalues -- 2.41636 2.42341 2.44604 2.44937 2.46328 Alpha virt. eigenvalues -- 2.47995 2.48349 2.50447 2.50854 2.51337 Alpha virt. eigenvalues -- 2.53108 2.54176 2.56662 2.58035 2.59907 Alpha virt. eigenvalues -- 2.61862 2.62527 2.64104 2.64393 2.65385 Alpha virt. eigenvalues -- 2.66277 2.67211 2.70835 2.72492 2.73862 Alpha virt. eigenvalues -- 2.75388 2.76187 2.78771 2.79462 2.81744 Alpha virt. eigenvalues -- 2.82607 2.84208 2.87293 2.88096 2.89266 Alpha virt. eigenvalues -- 2.90947 2.91684 2.93727 2.95379 2.98046 Alpha virt. eigenvalues -- 3.00526 3.01875 3.03089 3.04177 3.04792 Alpha virt. eigenvalues -- 3.06949 3.08575 3.10544 3.11269 3.12117 Alpha virt. eigenvalues -- 3.14609 3.18594 3.20485 3.22218 3.23605 Alpha virt. eigenvalues -- 3.24684 3.25171 3.27568 3.29365 3.29829 Alpha virt. eigenvalues -- 3.32601 3.32758 3.34158 3.35558 3.36115 Alpha virt. eigenvalues -- 3.37610 3.38304 3.40113 3.40687 3.41142 Alpha virt. eigenvalues -- 3.43411 3.44166 3.45150 3.46438 3.47800 Alpha virt. eigenvalues -- 3.48887 3.50475 3.51501 3.52548 3.53253 Alpha virt. eigenvalues -- 3.53797 3.54352 3.55439 3.56996 3.57870 Alpha virt. eigenvalues -- 3.58148 3.59508 3.60579 3.61853 3.62755 Alpha virt. eigenvalues -- 3.63557 3.64900 3.65504 3.66580 3.69056 Alpha virt. eigenvalues -- 3.69354 3.70305 3.71772 3.72500 3.73063 Alpha virt. eigenvalues -- 3.74626 3.75007 3.76362 3.77274 3.78154 Alpha virt. eigenvalues -- 3.79720 3.80642 3.81195 3.83548 3.84680 Alpha virt. eigenvalues -- 3.86684 3.87124 3.87834 3.89300 3.90180 Alpha virt. eigenvalues -- 3.90631 3.91235 3.92013 3.94198 3.95179 Alpha virt. eigenvalues -- 3.95616 3.96877 3.97433 3.98446 3.98962 Alpha virt. eigenvalues -- 4.01530 4.02109 4.03510 4.04372 4.05782 Alpha virt. eigenvalues -- 4.06878 4.07272 4.08516 4.10428 4.12490 Alpha virt. eigenvalues -- 4.12893 4.13642 4.14633 4.15545 4.16492 Alpha virt. eigenvalues -- 4.18454 4.18731 4.19327 4.20634 4.22936 Alpha virt. eigenvalues -- 4.24429 4.25266 4.25910 4.28164 4.28487 Alpha virt. eigenvalues -- 4.30751 4.31560 4.32695 4.34473 4.35503 Alpha virt. eigenvalues -- 4.37096 4.38960 4.39423 4.41302 4.41401 Alpha virt. eigenvalues -- 4.42394 4.43348 4.45690 4.46042 4.47582 Alpha virt. eigenvalues -- 4.48245 4.49879 4.50394 4.52412 4.53699 Alpha virt. eigenvalues -- 4.56023 4.56962 4.58329 4.58857 4.60005 Alpha virt. eigenvalues -- 4.60817 4.62496 4.63899 4.65705 4.66689 Alpha virt. eigenvalues -- 4.67691 4.68803 4.69758 4.71005 4.71440 Alpha virt. eigenvalues -- 4.73638 4.73907 4.74909 4.77870 4.79957 Alpha virt. eigenvalues -- 4.80313 4.81692 4.82613 4.84462 4.85081 Alpha virt. eigenvalues -- 4.86720 4.87968 4.91754 4.91854 4.93038 Alpha virt. eigenvalues -- 4.95626 4.97139 4.99207 5.00002 5.01689 Alpha virt. eigenvalues -- 5.03355 5.04439 5.07010 5.07657 5.08431 Alpha virt. eigenvalues -- 5.10081 5.10950 5.12003 5.13059 5.13921 Alpha virt. eigenvalues -- 5.15368 5.16828 5.18967 5.19344 5.20728 Alpha virt. eigenvalues -- 5.22246 5.22401 5.24659 5.25112 5.26446 Alpha virt. eigenvalues -- 5.28732 5.29428 5.30297 5.32080 5.32221 Alpha virt. eigenvalues -- 5.35847 5.36589 5.37556 5.40036 5.42285 Alpha virt. eigenvalues -- 5.43866 5.46980 5.47497 5.50589 5.51514 Alpha virt. eigenvalues -- 5.53074 5.53248 5.55873 5.60013 5.62026 Alpha virt. eigenvalues -- 5.64434 5.65986 5.66628 5.75375 5.78159 Alpha virt. eigenvalues -- 5.80513 5.82942 5.84766 5.87765 5.88364 Alpha virt. eigenvalues -- 5.89834 5.92691 5.93734 5.97035 5.98421 Alpha virt. eigenvalues -- 6.01477 6.05350 6.07060 6.07597 6.09270 Alpha virt. eigenvalues -- 6.13460 6.25477 6.30646 6.34886 6.36908 Alpha virt. eigenvalues -- 6.43310 6.46184 6.48515 6.51758 6.54190 Alpha virt. eigenvalues -- 6.56542 6.57741 6.58781 6.59227 6.60458 Alpha virt. eigenvalues -- 6.65390 6.67710 6.69126 6.69652 6.72198 Alpha virt. eigenvalues -- 6.74366 6.75223 6.77342 6.79609 6.83441 Alpha virt. eigenvalues -- 6.85644 6.87758 6.91395 6.94686 6.96778 Alpha virt. eigenvalues -- 6.97753 7.01517 7.02523 7.03236 7.05559 Alpha virt. eigenvalues -- 7.06203 7.09589 7.11854 7.15163 7.16979 Alpha virt. eigenvalues -- 7.19707 7.20204 7.22010 7.28145 7.29908 Alpha virt. eigenvalues -- 7.37563 7.46183 7.55196 7.57304 7.58121 Alpha virt. eigenvalues -- 7.70911 7.76211 7.78017 7.91687 8.05283 Alpha virt. eigenvalues -- 8.16842 8.34955 8.42074 14.69228 15.16400 Alpha virt. eigenvalues -- 15.66390 16.19126 16.68701 17.20249 17.37446 Alpha virt. eigenvalues -- 17.99180 18.81817 20.08892 Beta occ. eigenvalues -- -19.32556 -19.32388 -19.31729 -19.28741 -10.36801 Beta occ. eigenvalues -- -10.34104 -10.30480 -10.29165 -10.29136 -10.28194 Beta occ. eigenvalues -- -1.22919 -1.20692 -1.03741 -1.02055 -0.89739 Beta occ. eigenvalues -- -0.85066 -0.80313 -0.80035 -0.68051 -0.66155 Beta occ. eigenvalues -- -0.62063 -0.59311 -0.58169 -0.56907 -0.55425 Beta occ. eigenvalues -- -0.52861 -0.51859 -0.50727 -0.49724 -0.48776 Beta occ. eigenvalues -- -0.48064 -0.47577 -0.46774 -0.46368 -0.44411 Beta occ. eigenvalues -- -0.43122 -0.41270 -0.38741 -0.36416 -0.35786 Beta virt. eigenvalues -- 0.01024 0.02736 0.03312 0.03812 0.04256 Beta virt. eigenvalues -- 0.05240 0.05405 0.05599 0.06091 0.06361 Beta virt. eigenvalues -- 0.07048 0.07954 0.08010 0.08301 0.08951 Beta virt. eigenvalues -- 0.09745 0.10395 0.10578 0.11051 0.11390 Beta virt. eigenvalues -- 0.11888 0.12572 0.12992 0.13486 0.13641 Beta virt. eigenvalues -- 0.14029 0.14301 0.14673 0.14982 0.15409 Beta virt. eigenvalues -- 0.15598 0.15906 0.16436 0.17033 0.17462 Beta virt. eigenvalues -- 0.18071 0.18479 0.18955 0.19962 0.20511 Beta virt. eigenvalues -- 0.21293 0.21685 0.21926 0.22367 0.22441 Beta virt. eigenvalues -- 0.23212 0.23590 0.23897 0.24323 0.24944 Beta virt. eigenvalues -- 0.25458 0.25789 0.26551 0.26847 0.27308 Beta virt. eigenvalues -- 0.27637 0.28433 0.28511 0.28882 0.29051 Beta virt. eigenvalues -- 0.30022 0.30365 0.30652 0.31008 0.31325 Beta virt. eigenvalues -- 0.32291 0.32403 0.32764 0.33334 0.33705 Beta virt. eigenvalues -- 0.34611 0.35387 0.35656 0.36386 0.36655 Beta virt. eigenvalues -- 0.36867 0.37046 0.37727 0.38458 0.38816 Beta virt. eigenvalues -- 0.39054 0.39628 0.40301 0.40414 0.40505 Beta virt. eigenvalues -- 0.40921 0.41574 0.42143 0.42375 0.42742 Beta virt. eigenvalues -- 0.42999 0.43130 0.43568 0.43831 0.44137 Beta virt. eigenvalues -- 0.44636 0.45266 0.45552 0.46354 0.46440 Beta virt. eigenvalues -- 0.47188 0.47371 0.48007 0.48804 0.48896 Beta virt. eigenvalues -- 0.49433 0.49598 0.49975 0.50735 0.51209 Beta virt. eigenvalues -- 0.51630 0.52300 0.52592 0.52937 0.53357 Beta virt. eigenvalues -- 0.53445 0.54071 0.54393 0.54986 0.55413 Beta virt. eigenvalues -- 0.56136 0.56424 0.57003 0.57354 0.57626 Beta virt. eigenvalues -- 0.58759 0.59034 0.59799 0.60172 0.60503 Beta virt. eigenvalues -- 0.61577 0.61741 0.61862 0.63199 0.63506 Beta virt. eigenvalues -- 0.64196 0.64441 0.65268 0.66371 0.66533 Beta virt. eigenvalues -- 0.67781 0.68287 0.68822 0.69508 0.69985 Beta virt. eigenvalues -- 0.71114 0.71889 0.72383 0.73266 0.73888 Beta virt. eigenvalues -- 0.74030 0.74719 0.75198 0.76018 0.76690 Beta virt. eigenvalues -- 0.77450 0.77648 0.78463 0.78664 0.79422 Beta virt. eigenvalues -- 0.80051 0.80610 0.81347 0.81950 0.82847 Beta virt. eigenvalues -- 0.83106 0.84013 0.84881 0.85485 0.86080 Beta virt. eigenvalues -- 0.86216 0.86890 0.87546 0.87866 0.88338 Beta virt. eigenvalues -- 0.89021 0.89245 0.89769 0.90139 0.90508 Beta virt. eigenvalues -- 0.91718 0.91970 0.92435 0.92955 0.93303 Beta virt. eigenvalues -- 0.93933 0.95087 0.95550 0.96000 0.96613 Beta virt. eigenvalues -- 0.97038 0.97351 0.97493 0.98087 0.98663 Beta virt. eigenvalues -- 0.99377 0.99959 1.01146 1.01635 1.02343 Beta virt. eigenvalues -- 1.02759 1.03010 1.03532 1.04461 1.05435 Beta virt. eigenvalues -- 1.05593 1.05840 1.06547 1.07155 1.07371 Beta virt. eigenvalues -- 1.08311 1.09072 1.09368 1.10327 1.10803 Beta virt. eigenvalues -- 1.11331 1.11640 1.12362 1.13150 1.13743 Beta virt. eigenvalues -- 1.14424 1.14709 1.16009 1.16543 1.17369 Beta virt. eigenvalues -- 1.17663 1.18229 1.18870 1.19423 1.19565 Beta virt. eigenvalues -- 1.20469 1.20788 1.22003 1.23112 1.23636 Beta virt. eigenvalues -- 1.23890 1.24067 1.25298 1.25637 1.26551 Beta virt. eigenvalues -- 1.27429 1.27542 1.28637 1.29484 1.29934 Beta virt. eigenvalues -- 1.30628 1.32382 1.32564 1.33313 1.33985 Beta virt. eigenvalues -- 1.34574 1.35068 1.36099 1.36183 1.36946 Beta virt. eigenvalues -- 1.37678 1.38381 1.39367 1.40412 1.41411 Beta virt. eigenvalues -- 1.41939 1.42221 1.42782 1.43274 1.44302 Beta virt. eigenvalues -- 1.44707 1.45607 1.45733 1.46027 1.47394 Beta virt. eigenvalues -- 1.48291 1.48409 1.49436 1.51382 1.51732 Beta virt. eigenvalues -- 1.51846 1.52387 1.53115 1.54051 1.54490 Beta virt. eigenvalues -- 1.54887 1.55822 1.56240 1.57262 1.57582 Beta virt. eigenvalues -- 1.57766 1.58217 1.58990 1.59339 1.59811 Beta virt. eigenvalues -- 1.60811 1.62187 1.62719 1.63318 1.63730 Beta virt. eigenvalues -- 1.63888 1.64287 1.65330 1.66008 1.66336 Beta virt. eigenvalues -- 1.66602 1.67931 1.68735 1.69158 1.69543 Beta virt. eigenvalues -- 1.70491 1.71179 1.71990 1.72062 1.73308 Beta virt. eigenvalues -- 1.73555 1.74371 1.74988 1.76097 1.76162 Beta virt. eigenvalues -- 1.77576 1.78145 1.78775 1.80461 1.80942 Beta virt. eigenvalues -- 1.81332 1.82080 1.82665 1.83762 1.84074 Beta virt. eigenvalues -- 1.84993 1.86250 1.86952 1.87219 1.87593 Beta virt. eigenvalues -- 1.88524 1.89650 1.90142 1.91015 1.92428 Beta virt. eigenvalues -- 1.93370 1.93938 1.94595 1.95814 1.96539 Beta virt. eigenvalues -- 1.97957 1.98915 1.99843 2.00227 2.01020 Beta virt. eigenvalues -- 2.01725 2.02948 2.03589 2.04145 2.05174 Beta virt. eigenvalues -- 2.05791 2.06124 2.07310 2.08613 2.09076 Beta virt. eigenvalues -- 2.09989 2.11133 2.12494 2.13170 2.13942 Beta virt. eigenvalues -- 2.14569 2.15742 2.16748 2.17321 2.18290 Beta virt. eigenvalues -- 2.18828 2.21409 2.21507 2.22336 2.23171 Beta virt. eigenvalues -- 2.24058 2.25695 2.26436 2.27907 2.28809 Beta virt. eigenvalues -- 2.29220 2.31088 2.32215 2.32898 2.33838 Beta virt. eigenvalues -- 2.34452 2.36471 2.38026 2.38090 2.39531 Beta virt. eigenvalues -- 2.41094 2.41849 2.42669 2.44764 2.45136 Beta virt. eigenvalues -- 2.46495 2.48243 2.48502 2.50671 2.51193 Beta virt. eigenvalues -- 2.51491 2.53367 2.54323 2.56801 2.58168 Beta virt. eigenvalues -- 2.60015 2.62136 2.62778 2.64294 2.64515 Beta virt. eigenvalues -- 2.65696 2.66453 2.67423 2.70926 2.72663 Beta virt. eigenvalues -- 2.74091 2.75607 2.76340 2.79067 2.79722 Beta virt. eigenvalues -- 2.81975 2.83018 2.84408 2.87590 2.88376 Beta virt. eigenvalues -- 2.89622 2.91229 2.91908 2.94188 2.95670 Beta virt. eigenvalues -- 2.98324 3.00876 3.02028 3.03546 3.04399 Beta virt. eigenvalues -- 3.05074 3.07369 3.08889 3.10879 3.11558 Beta virt. eigenvalues -- 3.12399 3.14883 3.18907 3.20811 3.22379 Beta virt. eigenvalues -- 3.24287 3.24954 3.25496 3.27926 3.29605 Beta virt. eigenvalues -- 3.30040 3.32927 3.33462 3.34505 3.35779 Beta virt. eigenvalues -- 3.36773 3.37862 3.38864 3.40514 3.40920 Beta virt. eigenvalues -- 3.41450 3.43811 3.44483 3.45452 3.46841 Beta virt. eigenvalues -- 3.48183 3.49118 3.50605 3.51899 3.52959 Beta virt. eigenvalues -- 3.53602 3.54045 3.54581 3.55674 3.57308 Beta virt. eigenvalues -- 3.58125 3.58320 3.59813 3.60848 3.62230 Beta virt. eigenvalues -- 3.62992 3.63939 3.65571 3.65727 3.66851 Beta virt. eigenvalues -- 3.69609 3.69773 3.70776 3.72181 3.72716 Beta virt. eigenvalues -- 3.73582 3.75030 3.75139 3.76772 3.77608 Beta virt. eigenvalues -- 3.78700 3.79957 3.80968 3.81542 3.83973 Beta virt. eigenvalues -- 3.85125 3.86886 3.87552 3.88159 3.89685 Beta virt. eigenvalues -- 3.90579 3.91232 3.91653 3.92468 3.94557 Beta virt. eigenvalues -- 3.95412 3.95702 3.97632 3.98019 3.98672 Beta virt. eigenvalues -- 3.99186 4.01695 4.02301 4.03842 4.04629 Beta virt. eigenvalues -- 4.06543 4.07122 4.07429 4.08955 4.10658 Beta virt. eigenvalues -- 4.12894 4.13214 4.13962 4.15030 4.15991 Beta virt. eigenvalues -- 4.17075 4.18796 4.19299 4.19757 4.20829 Beta virt. eigenvalues -- 4.23161 4.24688 4.25570 4.26072 4.28516 Beta virt. eigenvalues -- 4.28694 4.30924 4.31823 4.33014 4.34964 Beta virt. eigenvalues -- 4.35751 4.37638 4.39443 4.39740 4.41548 Beta virt. eigenvalues -- 4.41743 4.42693 4.43643 4.45836 4.46226 Beta virt. eigenvalues -- 4.47922 4.48516 4.50017 4.50780 4.52669 Beta virt. eigenvalues -- 4.54297 4.56345 4.57110 4.58615 4.59020 Beta virt. eigenvalues -- 4.60215 4.60998 4.62633 4.64168 4.65957 Beta virt. eigenvalues -- 4.67043 4.67775 4.69016 4.70009 4.71190 Beta virt. eigenvalues -- 4.71668 4.73804 4.74096 4.75053 4.78168 Beta virt. eigenvalues -- 4.80125 4.80595 4.81884 4.82830 4.84665 Beta virt. eigenvalues -- 4.85241 4.86867 4.88207 4.92007 4.92038 Beta virt. eigenvalues -- 4.93243 4.95866 4.97335 4.99360 5.00216 Beta virt. eigenvalues -- 5.01930 5.03555 5.04653 5.07227 5.07883 Beta virt. eigenvalues -- 5.08617 5.10233 5.11198 5.12314 5.13231 Beta virt. eigenvalues -- 5.14076 5.15510 5.17148 5.19197 5.19602 Beta virt. eigenvalues -- 5.20892 5.22419 5.22641 5.24853 5.25413 Beta virt. eigenvalues -- 5.26632 5.28935 5.29545 5.30445 5.32226 Beta virt. eigenvalues -- 5.32401 5.35955 5.36678 5.37735 5.40142 Beta virt. eigenvalues -- 5.42490 5.44054 5.47132 5.47727 5.50975 Beta virt. eigenvalues -- 5.51703 5.53173 5.53431 5.56040 5.60220 Beta virt. eigenvalues -- 5.62368 5.64773 5.66085 5.66786 5.75731 Beta virt. eigenvalues -- 5.78340 5.80608 5.83012 5.84905 5.87907 Beta virt. eigenvalues -- 5.88587 5.89941 5.92841 5.93818 5.97135 Beta virt. eigenvalues -- 5.98592 6.01566 6.05556 6.07153 6.07800 Beta virt. eigenvalues -- 6.09355 6.13834 6.25565 6.30793 6.35417 Beta virt. eigenvalues -- 6.36993 6.43405 6.46537 6.48971 6.52149 Beta virt. eigenvalues -- 6.54279 6.56827 6.57984 6.59051 6.59474 Beta virt. eigenvalues -- 6.60663 6.65547 6.67808 6.69182 6.70008 Beta virt. eigenvalues -- 6.72285 6.74560 6.75316 6.77460 6.79723 Beta virt. eigenvalues -- 6.83606 6.86106 6.87863 6.92038 6.94876 Beta virt. eigenvalues -- 6.97093 6.97967 7.01821 7.02839 7.03752 Beta virt. eigenvalues -- 7.06419 7.06600 7.09961 7.11966 7.15697 Beta virt. eigenvalues -- 7.17153 7.20176 7.20551 7.22423 7.28375 Beta virt. eigenvalues -- 7.30691 7.37672 7.46691 7.55233 7.57841 Beta virt. eigenvalues -- 7.58307 7.71389 7.76284 7.78493 7.91712 Beta virt. eigenvalues -- 8.05960 8.16885 8.35629 8.42115 14.69770 Beta virt. eigenvalues -- 15.16498 15.66971 16.19185 16.69742 17.20293 Beta virt. eigenvalues -- 17.37519 17.99194 18.81896 20.09224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.597383 0.400763 0.364325 0.486753 -0.435490 -0.070988 2 H 0.400763 0.440564 -0.064355 0.011368 0.077349 -0.024038 3 H 0.364325 -0.064355 0.499965 -0.051949 -0.136782 -0.021371 4 H 0.486753 0.011368 -0.051949 0.451988 -0.031248 0.024022 5 C -0.435490 0.077349 -0.136782 -0.031248 6.665540 -0.200033 6 C -0.070988 -0.024038 -0.021371 0.024022 -0.200033 6.592877 7 H 0.014532 0.006414 -0.001484 0.001654 -0.067283 0.520688 8 H -0.005644 -0.019597 0.011815 -0.001964 -0.010481 0.309780 9 C -0.041805 0.004957 -0.013265 -0.008631 0.070353 -0.442467 10 H 0.001107 -0.001343 0.002965 0.002104 -0.001356 0.011404 11 C -0.000579 0.002778 -0.005857 -0.002047 -0.026347 -0.021345 12 H -0.001578 0.000144 -0.000666 -0.000427 -0.004316 0.001656 13 H 0.001816 0.000218 -0.000062 0.000004 -0.002990 0.000717 14 H -0.000421 0.000102 0.000227 -0.000156 -0.000638 -0.021672 15 C -0.099813 -0.052546 0.058075 -0.072152 -1.200495 0.006774 16 H 0.008850 0.001325 0.001963 -0.006201 -0.098284 -0.069695 17 H -0.015961 -0.002858 0.001388 -0.003756 -0.084594 -0.004593 18 H -0.026019 -0.009381 0.006129 -0.017094 -0.084351 0.007398 19 O 0.110859 -0.006376 0.012364 -0.007287 -0.607636 0.120151 20 O -0.035092 0.002715 -0.005586 -0.001955 -0.059989 0.015471 21 H -0.003966 0.000362 -0.000629 -0.003219 -0.000420 -0.024820 22 O 0.010687 -0.007836 0.004788 0.003091 0.027436 0.135327 23 O 0.010719 0.000712 0.004573 0.002124 -0.010770 -0.035810 7 8 9 10 11 12 1 C 0.014532 -0.005644 -0.041805 0.001107 -0.000579 -0.001578 2 H 0.006414 -0.019597 0.004957 -0.001343 0.002778 0.000144 3 H -0.001484 0.011815 -0.013265 0.002965 -0.005857 -0.000666 4 H 0.001654 -0.001964 -0.008631 0.002104 -0.002047 -0.000427 5 C -0.067283 -0.010481 0.070353 -0.001356 -0.026347 -0.004316 6 C 0.520688 0.309780 -0.442467 0.011404 -0.021345 0.001656 7 H 0.704919 -0.076226 -0.131106 -0.002129 -0.023957 -0.028288 8 H -0.076226 0.558375 -0.159157 0.001137 0.006843 0.004445 9 C -0.131106 -0.159157 6.947646 -0.004158 -0.470875 -0.014280 10 H -0.002129 0.001137 -0.004158 0.613518 0.000885 0.003833 11 C -0.023957 0.006843 -0.470875 0.000885 6.247596 0.364437 12 H -0.028288 0.004445 -0.014280 0.003833 0.364437 0.396779 13 H 0.003277 0.000106 -0.042164 -0.002075 0.426891 -0.012424 14 H -0.005122 0.003962 -0.019440 0.001143 0.391258 -0.001338 15 C -0.130547 0.048346 -0.000949 0.003137 0.004253 0.000521 16 H -0.036254 -0.002156 0.009869 -0.000646 0.001026 -0.000098 17 H -0.007752 0.000723 0.002707 0.000182 0.001273 -0.000251 18 H -0.004389 0.009172 -0.002348 -0.000688 0.000318 0.000382 19 O 0.015119 -0.009768 0.025519 0.030683 0.003616 0.007119 20 O -0.004429 -0.000199 -0.027213 0.182974 0.004465 -0.002867 21 H 0.000116 -0.001317 0.031905 -0.000575 -0.002025 0.000493 22 O 0.013899 -0.005947 -0.612060 0.000145 0.110785 -0.001845 23 O 0.002931 -0.001840 -0.013792 0.005835 -0.058814 -0.000694 13 14 15 16 17 18 1 C 0.001816 -0.000421 -0.099813 0.008850 -0.015961 -0.026019 2 H 0.000218 0.000102 -0.052546 0.001325 -0.002858 -0.009381 3 H -0.000062 0.000227 0.058075 0.001963 0.001388 0.006129 4 H 0.000004 -0.000156 -0.072152 -0.006201 -0.003756 -0.017094 5 C -0.002990 -0.000638 -1.200495 -0.098284 -0.084594 -0.084351 6 C 0.000717 -0.021672 0.006774 -0.069695 -0.004593 0.007398 7 H 0.003277 -0.005122 -0.130547 -0.036254 -0.007752 -0.004389 8 H 0.000106 0.003962 0.048346 -0.002156 0.000723 0.009172 9 C -0.042164 -0.019440 -0.000949 0.009869 0.002707 -0.002348 10 H -0.002075 0.001143 0.003137 -0.000646 0.000182 -0.000688 11 C 0.426891 0.391258 0.004253 0.001026 0.001273 0.000318 12 H -0.012424 -0.001338 0.000521 -0.000098 -0.000251 0.000382 13 H 0.363953 -0.006035 0.000195 -0.000039 0.000154 0.000045 14 H -0.006035 0.394629 0.001611 0.000265 0.000020 -0.000014 15 C 0.000195 0.001611 7.493181 0.468382 0.485863 0.439385 16 H -0.000039 0.000265 0.468382 0.420250 0.011172 -0.011406 17 H 0.000154 0.000020 0.485863 0.011172 0.358652 -0.011008 18 H 0.000045 -0.000014 0.439385 -0.011406 -0.011008 0.423243 19 O 0.001398 -0.001925 0.034586 0.036847 -0.003612 0.029195 20 O -0.002543 0.003748 0.017677 -0.004823 0.002785 -0.006466 21 H -0.001911 -0.000068 0.001788 -0.000071 0.000399 -0.000012 22 O 0.005384 -0.026661 -0.007849 0.000510 -0.001243 -0.000175 23 O -0.003926 -0.000769 -0.001497 -0.000245 -0.000364 0.000008 19 20 21 22 23 1 C 0.110859 -0.035092 -0.003966 0.010687 0.010719 2 H -0.006376 0.002715 0.000362 -0.007836 0.000712 3 H 0.012364 -0.005586 -0.000629 0.004788 0.004573 4 H -0.007287 -0.001955 -0.003219 0.003091 0.002124 5 C -0.607636 -0.059989 -0.000420 0.027436 -0.010770 6 C 0.120151 0.015471 -0.024820 0.135327 -0.035810 7 H 0.015119 -0.004429 0.000116 0.013899 0.002931 8 H -0.009768 -0.000199 -0.001317 -0.005947 -0.001840 9 C 0.025519 -0.027213 0.031905 -0.612060 -0.013792 10 H 0.030683 0.182974 -0.000575 0.000145 0.005835 11 C 0.003616 0.004465 -0.002025 0.110785 -0.058814 12 H 0.007119 -0.002867 0.000493 -0.001845 -0.000694 13 H 0.001398 -0.002543 -0.001911 0.005384 -0.003926 14 H -0.001925 0.003748 -0.000068 -0.026661 -0.000769 15 C 0.034586 0.017677 0.001788 -0.007849 -0.001497 16 H 0.036847 -0.004823 -0.000071 0.000510 -0.000245 17 H -0.003612 0.002785 0.000399 -0.001243 -0.000364 18 H 0.029195 -0.006466 -0.000012 -0.000175 0.000008 19 O 9.085487 -0.183747 0.004137 0.008544 -0.001701 20 O -0.183747 8.436675 -0.030248 -0.007116 -0.012176 21 H 0.004137 -0.030248 0.451025 0.023822 0.169811 22 O 0.008544 -0.007116 0.023822 9.243216 -0.209536 23 O -0.001701 -0.012176 0.169811 -0.209536 8.617510 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.020676 -0.000567 0.006803 -0.003002 0.011475 0.008413 2 H -0.000567 0.002926 -0.002248 0.001502 0.000290 0.002549 3 H 0.006803 -0.002248 0.003704 -0.001562 -0.006357 -0.007035 4 H -0.003002 0.001502 -0.001562 0.000477 0.003588 0.001334 5 C 0.011475 0.000290 -0.006357 0.003588 0.052161 -0.005702 6 C 0.008413 0.002549 -0.007035 0.001334 -0.005702 0.025822 7 H -0.001632 0.000079 -0.000072 0.000136 -0.003004 0.013957 8 H 0.003743 0.002565 -0.003107 0.000719 -0.003511 0.040124 9 C -0.005971 -0.003720 0.006055 -0.000048 -0.004495 -0.181441 10 H 0.000462 0.000069 -0.000385 0.000167 -0.001368 0.000993 11 C 0.001165 0.000994 -0.000880 0.000482 -0.005987 0.060262 12 H -0.000042 -0.000001 0.000021 -0.000019 0.001980 -0.001126 13 H 0.000098 0.000063 -0.000016 0.000019 -0.000749 0.007602 14 H 0.000055 0.000061 -0.000142 0.000044 -0.000659 0.004243 15 C 0.004345 -0.001759 0.000175 -0.000322 -0.005923 -0.007683 16 H -0.001576 -0.000285 0.000382 -0.000364 -0.004913 0.000673 17 H 0.000981 0.000170 -0.000056 0.000105 0.000799 -0.000058 18 H 0.001217 -0.000086 -0.000319 0.000186 -0.000918 0.000240 19 O -0.002302 -0.000022 0.000451 -0.000646 -0.002357 0.003450 20 O -0.002097 -0.000680 0.002141 -0.000802 0.000115 -0.003517 21 H -0.000673 -0.000209 0.000915 -0.000402 0.000975 -0.002044 22 O -0.000952 -0.001133 0.000344 -0.000121 0.002894 0.007949 23 O -0.002189 -0.000991 0.002806 -0.000661 0.002580 -0.035142 7 8 9 10 11 12 1 C -0.001632 0.003743 -0.005971 0.000462 0.001165 -0.000042 2 H 0.000079 0.002565 -0.003720 0.000069 0.000994 -0.000001 3 H -0.000072 -0.003107 0.006055 -0.000385 -0.000880 0.000021 4 H 0.000136 0.000719 -0.000048 0.000167 0.000482 -0.000019 5 C -0.003004 -0.003511 -0.004495 -0.001368 -0.005987 0.001980 6 C 0.013957 0.040124 -0.181441 0.000993 0.060262 -0.001126 7 H 0.000602 0.000883 -0.030556 -0.000137 0.004383 -0.000835 8 H 0.000883 0.036288 -0.030644 -0.000086 0.004745 0.000806 9 C -0.030556 -0.030644 1.219988 0.001701 -0.125540 0.004758 10 H -0.000137 -0.000086 0.001701 -0.000448 0.000807 -0.000019 11 C 0.004383 0.004745 -0.125540 0.000807 0.012141 -0.008110 12 H -0.000835 0.000806 0.004758 -0.000019 -0.008110 0.015923 13 H 0.000782 0.000326 -0.022195 0.000216 0.014426 -0.003388 14 H 0.001386 -0.001162 -0.000009 -0.000131 0.014116 -0.000919 15 C -0.001967 -0.000900 0.002218 -0.000128 0.000123 -0.000002 16 H -0.000776 0.000163 0.000305 0.000054 0.000053 -0.000086 17 H -0.000361 0.000876 -0.001418 0.000034 0.000616 -0.000036 18 H 0.000643 -0.000103 0.000241 -0.000061 -0.000235 0.000008 19 O -0.000547 0.001054 -0.004963 0.000134 0.000962 -0.000568 20 O -0.001582 -0.000123 -0.010023 0.001251 -0.004092 0.000633 21 H 0.000352 -0.000270 0.002562 -0.000156 -0.000591 0.000167 22 O -0.000484 -0.000521 -0.031030 0.000537 0.028047 -0.002445 23 O -0.000575 -0.001648 0.034034 -0.000662 -0.028825 0.001499 13 14 15 16 17 18 1 C 0.000098 0.000055 0.004345 -0.001576 0.000981 0.001217 2 H 0.000063 0.000061 -0.001759 -0.000285 0.000170 -0.000086 3 H -0.000016 -0.000142 0.000175 0.000382 -0.000056 -0.000319 4 H 0.000019 0.000044 -0.000322 -0.000364 0.000105 0.000186 5 C -0.000749 -0.000659 -0.005923 -0.004913 0.000799 -0.000918 6 C 0.007602 0.004243 -0.007683 0.000673 -0.000058 0.000240 7 H 0.000782 0.001386 -0.001967 -0.000776 -0.000361 0.000643 8 H 0.000326 -0.001162 -0.000900 0.000163 0.000876 -0.000103 9 C -0.022195 -0.000009 0.002218 0.000305 -0.001418 0.000241 10 H 0.000216 -0.000131 -0.000128 0.000054 0.000034 -0.000061 11 C 0.014426 0.014116 0.000123 0.000053 0.000616 -0.000235 12 H -0.003388 -0.000919 -0.000002 -0.000086 -0.000036 0.000008 13 H 0.007507 0.000239 0.000048 -0.000022 0.000053 -0.000009 14 H 0.000239 0.019463 0.000057 0.000057 0.000060 -0.000033 15 C 0.000048 0.000057 0.008532 0.004354 -0.002232 0.000347 16 H -0.000022 0.000057 0.004354 0.001310 0.000856 -0.000467 17 H 0.000053 0.000060 -0.002232 0.000856 -0.000601 -0.000734 18 H -0.000009 -0.000033 0.000347 -0.000467 -0.000734 -0.000136 19 O 0.000124 0.000054 0.002668 0.000136 0.000097 0.000276 20 O -0.001183 0.000139 0.001055 -0.000005 -0.000016 -0.000077 21 H -0.000329 0.000192 0.000088 0.000035 -0.000025 0.000025 22 O 0.013619 0.000290 0.000007 0.000041 -0.000098 0.000027 23 O -0.009864 0.000668 0.000402 0.000074 -0.000191 0.000060 19 20 21 22 23 1 C -0.002302 -0.002097 -0.000673 -0.000952 -0.002189 2 H -0.000022 -0.000680 -0.000209 -0.001133 -0.000991 3 H 0.000451 0.002141 0.000915 0.000344 0.002806 4 H -0.000646 -0.000802 -0.000402 -0.000121 -0.000661 5 C -0.002357 0.000115 0.000975 0.002894 0.002580 6 C 0.003450 -0.003517 -0.002044 0.007949 -0.035142 7 H -0.000547 -0.001582 0.000352 -0.000484 -0.000575 8 H 0.001054 -0.000123 -0.000270 -0.000521 -0.001648 9 C -0.004963 -0.010023 0.002562 -0.031030 0.034034 10 H 0.000134 0.001251 -0.000156 0.000537 -0.000662 11 C 0.000962 -0.004092 -0.000591 0.028047 -0.028825 12 H -0.000568 0.000633 0.000167 -0.002445 0.001499 13 H 0.000124 -0.001183 -0.000329 0.013619 -0.009864 14 H 0.000054 0.000139 0.000192 0.000290 0.000668 15 C 0.002668 0.001055 0.000088 0.000007 0.000402 16 H 0.000136 -0.000005 0.000035 0.000041 0.000074 17 H 0.000097 -0.000016 -0.000025 -0.000098 -0.000191 18 H 0.000276 -0.000077 0.000025 0.000027 0.000060 19 O -0.000617 -0.000403 -0.000069 0.000253 -0.000158 20 O -0.000403 0.020736 -0.001562 -0.004933 0.006716 21 H -0.000069 -0.001562 -0.006851 -0.003972 0.011139 22 O 0.000253 -0.004933 -0.003972 0.093931 -0.123652 23 O -0.000158 0.006716 0.011139 -0.123652 0.325482 Mulliken charges and spin densities: 1 2 1 C -1.270440 -0.002920 2 H 0.238560 -0.000433 3 H 0.333429 0.001620 4 H 0.224976 0.000809 5 C 2.222824 0.030912 6 C -0.809436 -0.066137 7 H 0.235419 -0.019324 8 H 0.339592 0.050214 9 C 0.910752 0.819808 10 H 0.151918 0.002843 11 C -0.954579 -0.030937 12 H 0.289263 0.008200 13 H 0.270009 0.007367 14 H 0.287293 0.038068 15 C -1.497927 0.003503 16 H 0.269458 -0.000001 17 H 0.270676 -0.001179 18 H 0.258076 0.000090 19 O -0.703572 -0.002993 20 O -0.282060 0.001691 21 H 0.385422 -0.000701 22 O -0.707367 -0.021402 23 O -0.462286 0.180902 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.473475 -0.000924 5 C 2.222824 0.030912 6 C -0.234424 -0.035247 9 C 0.910752 0.819808 11 C -0.108014 0.022698 15 C -0.699717 0.002414 19 O -0.703572 -0.002993 20 O -0.130142 0.004534 22 O -0.707367 -0.021402 23 O -0.076864 0.180200 Electronic spatial extent (au): = 1553.9785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8286 Y= 2.1791 Z= 0.9537 Tot= 3.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4188 YY= -60.5480 ZZ= -60.3624 XY= 2.0496 XZ= 7.4630 YZ= -0.4621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3091 YY= 1.5617 ZZ= 1.7474 XY= 2.0496 XZ= 7.4630 YZ= -0.4621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6114 YYY= -8.9105 ZZZ= 14.6003 XYY= 2.4954 XXY= 7.2139 XXZ= 5.6863 XZZ= 5.0062 YZZ= -2.1784 YYZ= 1.4878 XYZ= -4.8862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.7750 YYYY= -486.0316 ZZZZ= -325.5345 XXXY= 20.9326 XXXZ= 2.5883 YYYX= -7.1116 YYYZ= -4.7319 ZZZX= 6.9127 ZZZY= -15.1811 XXYY= -276.0298 XXZZ= -260.1635 YYZZ= -143.4854 XXYZ= -7.8831 YYXZ= 0.4450 ZZXY= -9.9371 N-N= 6.120043271245D+02 E-N=-2.482014833729D+03 KE= 5.337644624421D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00150 -1.69051 -0.60322 -0.56389 2 H(1) 0.00002 0.07256 0.02589 0.02420 3 H(1) 0.00016 0.71654 0.25568 0.23901 4 H(1) 0.00038 1.68126 0.59991 0.56081 5 C(13) 0.03099 34.84087 12.43209 11.62166 6 C(13) -0.02234 -25.11588 -8.96197 -8.37776 7 H(1) 0.00043 1.91108 0.68192 0.63747 8 H(1) 0.01727 77.19761 27.54603 25.75035 9 C(13) 0.03298 37.07599 13.22963 12.36722 10 H(1) -0.00017 -0.75036 -0.26775 -0.25029 11 C(13) -0.02142 -24.08116 -8.59276 -8.03261 12 H(1) 0.00938 41.91489 14.95628 13.98130 13 H(1) 0.00185 8.28568 2.95654 2.76380 14 H(1) 0.02192 97.99564 34.96728 32.68783 15 C(13) 0.00017 0.18830 0.06719 0.06281 16 H(1) 0.00010 0.45588 0.16267 0.15206 17 H(1) -0.00008 -0.36710 -0.13099 -0.12245 18 H(1) 0.00045 2.02853 0.72383 0.67664 19 O(17) 0.00101 -0.60995 -0.21765 -0.20346 20 O(17) 0.00744 -4.51155 -1.60983 -1.50489 21 H(1) -0.00153 -6.83442 -2.43869 -2.27972 22 O(17) 0.18752 -113.67164 -40.56087 -37.91678 23 O(17) 0.12843 -77.85475 -27.78051 -25.96955 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002579 -0.000316 -0.002264 2 Atom 0.001435 -0.001047 -0.000388 3 Atom 0.000672 0.002233 -0.002905 4 Atom 0.001405 0.000281 -0.001686 5 Atom 0.029664 0.001285 -0.030950 6 Atom 0.014182 -0.011007 -0.003174 7 Atom 0.007002 0.000448 -0.007451 8 Atom 0.006928 -0.005699 -0.001229 9 Atom -0.394288 0.095339 0.298949 10 Atom -0.004696 -0.002554 0.007250 11 Atom -0.002998 0.003532 -0.000533 12 Atom -0.007013 -0.002283 0.009296 13 Atom 0.007342 -0.006086 -0.001256 14 Atom -0.001686 0.006269 -0.004583 15 Atom 0.006754 -0.002986 -0.003768 16 Atom 0.002704 -0.001067 -0.001637 17 Atom 0.003407 -0.001793 -0.001614 18 Atom 0.002803 -0.001191 -0.001612 19 Atom 0.008159 -0.000787 -0.007372 20 Atom 0.013399 -0.005728 -0.007671 21 Atom 0.013560 0.008109 -0.021668 22 Atom 0.619898 -0.351383 -0.268516 23 Atom -0.238218 0.533408 -0.295191 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003655 0.002319 0.001381 2 Atom 0.002116 0.002676 0.001615 3 Atom 0.004510 0.002650 0.003153 4 Atom 0.002276 0.000712 0.000603 5 Atom 0.044473 -0.013962 -0.011273 6 Atom -0.002683 -0.000405 -0.002251 7 Atom -0.010601 -0.003947 0.001088 8 Atom -0.005724 0.010505 -0.004017 9 Atom 0.262019 -0.298059 -0.704594 10 Atom 0.002354 -0.002717 -0.004104 11 Atom 0.011068 0.004002 0.001481 12 Atom 0.001170 0.004337 0.009373 13 Atom 0.003202 0.009776 0.001890 14 Atom 0.008661 0.005031 0.004559 15 Atom -0.003443 0.001599 -0.000777 16 Atom -0.001660 -0.001412 0.000650 17 Atom -0.000906 0.000806 -0.000639 18 Atom 0.000371 -0.000351 -0.000281 19 Atom 0.010757 -0.004976 -0.003382 20 Atom 0.033494 -0.036032 -0.027317 21 Atom 0.007993 -0.015836 -0.014650 22 Atom -0.011705 -0.012354 0.222460 23 Atom -0.389385 0.120036 -0.326247 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.430 -0.153 -0.143 -0.4383 0.1293 0.8895 1 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 -0.4304 0.8386 -0.3340 Bcc 0.0059 0.798 0.285 0.266 0.7891 0.5292 0.3119 Baa -0.0024 -1.267 -0.452 -0.423 -0.1766 -0.6340 0.7529 2 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.6572 -0.6454 -0.3893 Bcc 0.0046 2.456 0.876 0.819 0.7327 0.4260 0.5307 Baa -0.0045 -2.409 -0.859 -0.803 -0.2327 -0.2798 0.9314 3 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.7656 -0.6433 -0.0019 Bcc 0.0076 4.075 1.454 1.359 0.5998 0.7127 0.3639 Baa -0.0019 -0.993 -0.354 -0.331 -0.0819 -0.1885 0.9787 4 H(1) Bbb -0.0015 -0.799 -0.285 -0.267 -0.6286 0.7718 0.0960 Bcc 0.0034 1.793 0.640 0.598 0.7734 0.6073 0.1817 Baa -0.0345 -4.630 -1.652 -1.544 -0.0051 0.3062 0.9519 5 C(13) Bbb -0.0310 -4.158 -1.484 -1.387 -0.6093 0.7538 -0.2458 Bcc 0.0655 8.788 3.136 2.931 0.7929 0.5813 -0.1827 Baa -0.0119 -1.595 -0.569 -0.532 0.1029 0.9619 0.2533 6 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 -0.0171 -0.2529 0.9673 Bcc 0.0145 1.941 0.693 0.648 0.9945 -0.1039 -0.0095 Baa -0.0092 -4.920 -1.756 -1.641 0.4654 0.4227 0.7776 7 H(1) Bbb -0.0062 -3.329 -1.188 -1.110 0.3787 0.6990 -0.6066 Bcc 0.0155 8.249 2.944 2.752 0.8000 -0.5768 -0.1652 Baa -0.0084 -4.498 -1.605 -1.501 -0.5217 0.1434 0.8410 8 H(1) Bbb -0.0079 -4.218 -1.505 -1.407 0.3317 0.9423 0.0451 Bcc 0.0163 8.717 3.110 2.908 0.7860 -0.3025 0.5392 Baa -0.5156 -69.187 -24.688 -23.078 -0.2655 0.7751 0.5733 9 C(13) Bbb -0.5048 -67.738 -24.171 -22.595 0.9255 0.0383 0.3768 Bcc 1.0204 136.925 48.858 45.673 -0.2701 -0.6307 0.7275 Baa -0.0062 -3.314 -1.183 -1.105 0.8446 -0.5354 0.0072 10 H(1) Bbb -0.0033 -1.776 -0.634 -0.592 0.4829 0.7674 0.4217 Bcc 0.0095 5.090 1.816 1.698 -0.2313 -0.3527 0.9067 Baa -0.0118 -1.580 -0.564 -0.527 0.8016 -0.5591 -0.2117 11 C(13) Bbb -0.0010 -0.136 -0.048 -0.045 0.0128 -0.3379 0.9411 Bcc 0.0128 1.716 0.612 0.572 0.5977 0.7571 0.2637 Baa -0.0088 -4.680 -1.670 -1.561 0.7488 0.4976 -0.4379 12 H(1) Bbb -0.0066 -3.523 -1.257 -1.175 -0.6346 0.7290 -0.2567 Bcc 0.0154 8.203 2.927 2.736 0.1915 0.4701 0.8616 Baa -0.0077 -4.090 -1.460 -1.364 -0.5634 0.1760 0.8073 13 H(1) Bbb -0.0067 -3.591 -1.281 -1.198 -0.0496 0.9681 -0.2456 Bcc 0.0144 7.681 2.741 2.562 0.8247 0.1784 0.5367 Baa -0.0088 -4.670 -1.666 -1.558 0.7366 -0.2319 -0.6353 14 H(1) Bbb -0.0054 -2.872 -1.025 -0.958 0.4175 -0.5831 0.6969 Bcc 0.0141 7.542 2.691 2.516 0.5321 0.7786 0.3327 Baa -0.0043 -0.578 -0.206 -0.193 0.1331 0.7360 0.6638 15 C(13) Bbb -0.0038 -0.510 -0.182 -0.170 -0.3087 -0.6056 0.7334 Bcc 0.0081 1.088 0.388 0.363 0.9418 -0.3026 0.1466 Baa -0.0021 -1.125 -0.401 -0.375 0.1615 -0.3247 0.9319 16 H(1) Bbb -0.0017 -0.890 -0.317 -0.297 0.4107 0.8808 0.2357 Bcc 0.0038 2.014 0.719 0.672 0.8974 -0.3446 -0.2756 Baa -0.0024 -1.256 -0.448 -0.419 0.0333 0.7741 0.6322 17 H(1) Bbb -0.0014 -0.726 -0.259 -0.242 -0.2432 -0.6073 0.7563 Bcc 0.0037 1.982 0.707 0.661 0.9694 -0.1789 0.1681 Baa -0.0018 -0.938 -0.335 -0.313 0.0350 0.4255 0.9043 18 H(1) Bbb -0.0011 -0.593 -0.211 -0.198 -0.1228 0.8998 -0.4186 Bcc 0.0029 1.531 0.546 0.511 0.9918 0.0963 -0.0838 Baa -0.0089 0.642 0.229 0.214 0.1698 0.1795 0.9690 19 O(17) Bbb -0.0080 0.576 0.206 0.192 -0.5656 0.8229 -0.0534 Bcc 0.0168 -1.218 -0.435 -0.406 0.8070 0.5390 -0.2412 Baa -0.0353 2.555 0.912 0.852 0.4036 0.3308 0.8531 20 O(17) Bbb -0.0310 2.243 0.800 0.748 -0.6113 0.7912 -0.0177 Bcc 0.0663 -4.798 -1.712 -1.600 0.6808 0.5143 -0.5215 Baa -0.0310 -16.539 -5.902 -5.517 0.2745 0.2876 0.9176 21 H(1) Bbb 0.0025 1.350 0.482 0.450 -0.6340 0.7715 -0.0522 Bcc 0.0285 15.189 5.420 5.067 0.7229 0.5675 -0.3942 Baa -0.5362 38.802 13.845 12.943 0.0010 0.7691 -0.6391 22 O(17) Bbb -0.0841 6.083 2.171 2.029 0.0241 0.6389 0.7689 Bcc 0.6203 -44.885 -16.016 -14.972 0.9997 -0.0161 -0.0179 Baa -0.4169 30.167 10.764 10.063 0.5154 0.4595 0.7234 23 O(17) Bbb -0.3885 28.109 10.030 9.376 0.7760 0.1079 -0.6214 Bcc 0.8054 -58.276 -20.794 -19.439 -0.3636 0.8816 -0.3010 --------------------------------------------------------------------------------- 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 6 0.000012291 0.001108324 0.000601243 2 1 0.000855590 -0.000603987 0.003744105 3 1 -0.002387510 0.001955205 0.000607891 4 1 0.002540933 0.002768278 -0.000713176 5 6 0.000512200 -0.000873969 0.004616149 6 6 -0.000536059 -0.001023269 0.000176749 7 1 0.000680265 -0.003231963 -0.001587195 8 1 0.000694794 -0.001274882 0.003469041 9 6 0.000685008 -0.003474618 -0.000783569 10 1 -0.005396273 -0.004572438 -0.009406503 11 6 -0.000616523 0.000285761 -0.000365840 12 1 0.000982779 -0.001291989 -0.003823463 13 1 -0.003305918 0.001546918 -0.000700986 14 1 -0.001458037 -0.004056399 0.000989715 15 6 0.001220947 -0.000362413 -0.000657897 16 1 0.000776714 -0.002750156 -0.002586054 17 1 0.001097276 -0.001805266 0.003187424 18 1 0.003163511 0.002025593 -0.000771612 19 8 0.012701016 -0.007783790 -0.005971242 20 8 -0.008353738 0.015766690 0.006312556 21 1 0.008834416 0.005486935 -0.004133465 22 8 -0.006429329 0.012279779 -0.001391828 23 8 -0.006274350 -0.010118341 0.009187956 ------------------------------------------------------------------- Cartesian Forces: Max 0.015766690 RMS 0.004666991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017953921 RMS 0.003539561 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00281 0.00343 0.00461 Eigenvalues --- 0.00746 0.00794 0.01013 0.01021 0.02520 Eigenvalues --- 0.03508 0.04066 0.05343 0.05408 0.05433 Eigenvalues --- 0.05502 0.05646 0.05730 0.07151 0.07291 Eigenvalues --- 0.07370 0.10235 0.13424 0.15907 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16509 0.22061 0.24914 0.24959 0.25000 Eigenvalues --- 0.25000 0.26802 0.28820 0.29243 0.32217 Eigenvalues --- 0.32605 0.33340 0.33415 0.33809 0.34026 Eigenvalues --- 0.34147 0.34205 0.34205 0.34229 0.34307 Eigenvalues --- 0.34457 0.34738 0.36590 0.38157 0.51275 Eigenvalues --- 0.52565 0.577951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42322639D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07418546 RMS(Int)= 0.00698639 Iteration 2 RMS(Cart)= 0.00979937 RMS(Int)= 0.00018545 Iteration 3 RMS(Cart)= 0.00022093 RMS(Int)= 0.00002110 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002110 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07083 -0.00383 0.00000 -0.01107 -0.01107 2.05976 R2 2.06103 -0.00306 0.00000 -0.00870 -0.00870 2.05233 R3 2.06945 -0.00379 0.00000 -0.01094 -0.01094 2.05852 R4 2.89498 -0.00675 0.00000 -0.02275 -0.02275 2.87223 R5 2.94835 -0.00827 0.00000 -0.03037 -0.03037 2.91799 R6 2.90380 -0.00690 0.00000 -0.02358 -0.02358 2.88022 R7 2.74138 -0.00973 0.00000 -0.02520 -0.02520 2.71618 R8 2.07286 -0.00363 0.00000 -0.01054 -0.01054 2.06232 R9 2.08329 -0.00374 0.00000 -0.01106 -0.01106 2.07223 R10 2.83748 -0.00756 0.00000 -0.02316 -0.02316 2.81432 R11 2.83051 -0.00683 0.00000 -0.02065 -0.02065 2.80986 R12 2.52729 -0.00907 0.00000 -0.01557 -0.01557 2.51172 R13 1.84063 -0.01171 0.00000 -0.02209 -0.02209 1.81853 R14 2.07653 -0.00402 0.00000 -0.01174 -0.01174 2.06479 R15 2.06566 -0.00368 0.00000 -0.01055 -0.01055 2.05511 R16 2.08459 -0.00438 0.00000 -0.01295 -0.01295 2.07164 R17 2.06986 -0.00379 0.00000 -0.01094 -0.01094 2.05892 R18 2.06986 -0.00379 0.00000 -0.01094 -0.01094 2.05892 R19 2.06816 -0.00379 0.00000 -0.01089 -0.01089 2.05727 R20 2.76468 -0.01795 0.00000 -0.04848 -0.04848 2.71620 R21 1.85300 -0.01113 0.00000 -0.02151 -0.02151 1.83148 R22 2.82397 0.00716 0.00000 0.00000 0.00000 2.82397 A1 1.87378 0.00071 0.00000 0.00364 0.00362 1.87740 A2 1.89422 0.00059 0.00000 0.00393 0.00393 1.89815 A3 1.91259 -0.00072 0.00000 -0.00458 -0.00459 1.90800 A4 1.90087 0.00066 0.00000 0.00433 0.00433 1.90520 A5 1.96480 -0.00079 0.00000 -0.00497 -0.00498 1.95982 A6 1.91596 -0.00037 0.00000 -0.00188 -0.00188 1.91407 A7 1.97997 -0.00039 0.00000 -0.00571 -0.00572 1.97425 A8 1.92543 0.00025 0.00000 0.00420 0.00419 1.92962 A9 1.93668 0.00017 0.00000 0.00077 0.00071 1.93739 A10 1.90149 0.00005 0.00000 0.00076 0.00078 1.90227 A11 1.94700 -0.00039 0.00000 -0.00592 -0.00594 1.94107 A12 1.76070 0.00042 0.00000 0.00760 0.00759 1.76829 A13 1.88256 0.00070 0.00000 0.00096 0.00093 1.88349 A14 1.85089 0.00134 0.00000 0.00623 0.00621 1.85710 A15 2.06955 -0.00373 0.00000 -0.01851 -0.01854 2.05102 A16 1.85751 -0.00019 0.00000 0.00673 0.00670 1.86420 A17 1.88115 0.00133 0.00000 0.00492 0.00488 1.88602 A18 1.91167 0.00081 0.00000 0.00208 0.00208 1.91374 A19 2.14940 -0.00019 0.00000 -0.00015 -0.00025 2.14915 A20 2.04364 -0.00071 0.00000 -0.00218 -0.00228 2.04136 A21 2.08676 0.00093 0.00000 0.00430 0.00421 2.09097 A22 1.95462 -0.00127 0.00000 -0.00823 -0.00824 1.94638 A23 1.92515 -0.00031 0.00000 -0.00195 -0.00195 1.92320 A24 1.94030 -0.00051 0.00000 -0.00253 -0.00254 1.93776 A25 1.90038 0.00065 0.00000 0.00286 0.00284 1.90323 A26 1.85659 0.00095 0.00000 0.00586 0.00585 1.86244 A27 1.88409 0.00062 0.00000 0.00477 0.00477 1.88886 A28 1.93776 -0.00073 0.00000 -0.00443 -0.00444 1.93332 A29 1.91315 -0.00047 0.00000 -0.00306 -0.00307 1.91008 A30 1.93029 -0.00058 0.00000 -0.00336 -0.00336 1.92692 A31 1.89197 0.00058 0.00000 0.00317 0.00316 1.89513 A32 1.89468 0.00074 0.00000 0.00488 0.00487 1.89956 A33 1.89503 0.00053 0.00000 0.00317 0.00316 1.89819 A34 1.92538 -0.00335 0.00000 -0.01316 -0.01316 1.91222 A35 1.74272 -0.00060 0.00000 -0.00368 -0.00368 1.73904 A36 1.95237 -0.00511 0.00000 -0.02007 -0.02007 1.93230 A37 1.74277 -0.00155 0.00000 -0.00944 -0.00944 1.73333 D1 -1.10717 -0.00019 0.00000 -0.00535 -0.00535 -1.11252 D2 1.03167 -0.00022 0.00000 -0.00529 -0.00530 1.02637 D3 2.96797 0.00051 0.00000 0.00657 0.00657 2.97454 D4 0.97672 -0.00029 0.00000 -0.00707 -0.00706 0.96965 D5 3.11555 -0.00032 0.00000 -0.00701 -0.00701 3.10854 D6 -1.23133 0.00041 0.00000 0.00485 0.00486 -1.22647 D7 3.09728 -0.00024 0.00000 -0.00623 -0.00623 3.09105 D8 -1.04707 -0.00027 0.00000 -0.00617 -0.00618 -1.05325 D9 0.88923 0.00046 0.00000 0.00569 0.00569 0.89492 D10 2.92880 0.00071 0.00000 0.03629 0.03627 2.96507 D11 0.94444 -0.00004 0.00000 0.02516 0.02515 0.96959 D12 -1.21208 0.00038 0.00000 0.03020 0.03020 -1.18188 D13 0.77677 0.00062 0.00000 0.03426 0.03426 0.81103 D14 -1.20758 -0.00013 0.00000 0.02314 0.02313 -1.18445 D15 2.91908 0.00029 0.00000 0.02817 0.02819 2.94727 D16 -1.15180 0.00030 0.00000 0.02783 0.02784 -1.12396 D17 -3.13616 -0.00045 0.00000 0.01671 0.01672 -3.11944 D18 0.99051 -0.00004 0.00000 0.02174 0.02177 1.01228 D19 3.02010 0.00029 0.00000 0.00293 0.00294 3.02304 D20 -1.17327 0.00024 0.00000 0.00209 0.00210 -1.17117 D21 0.91564 0.00024 0.00000 0.00197 0.00197 0.91761 D22 -1.07885 0.00001 0.00000 -0.00091 -0.00091 -1.07976 D23 1.01096 -0.00004 0.00000 -0.00174 -0.00174 1.00922 D24 3.09987 -0.00005 0.00000 -0.00187 -0.00187 3.09800 D25 0.97168 -0.00022 0.00000 -0.00359 -0.00359 0.96809 D26 3.06149 -0.00027 0.00000 -0.00442 -0.00443 3.05706 D27 -1.13279 -0.00027 0.00000 -0.00455 -0.00455 -1.13734 D28 0.93112 -0.00055 0.00000 -0.01531 -0.01531 0.91580 D29 -1.29503 0.00015 0.00000 -0.00366 -0.00366 -1.29869 D30 2.97127 0.00003 0.00000 -0.00618 -0.00617 2.96511 D31 -2.06508 0.00059 0.00000 0.03639 0.03638 -2.02869 D32 1.16550 0.00017 0.00000 0.01040 0.01044 1.17594 D33 0.07794 -0.00005 0.00000 0.02834 0.02831 0.10625 D34 -2.97467 -0.00047 0.00000 0.00235 0.00236 -2.97231 D35 2.09199 0.00087 0.00000 0.04007 0.04005 2.13203 D36 -0.96062 0.00045 0.00000 0.01408 0.01410 -0.94652 D37 0.79449 -0.00007 0.00000 -0.01098 -0.01101 0.78348 D38 2.91399 -0.00032 0.00000 -0.01429 -0.01431 2.89969 D39 -1.27977 -0.00009 0.00000 -0.01123 -0.01126 -1.29103 D40 -2.43819 0.00028 0.00000 0.01530 0.01532 -2.42287 D41 -0.31868 0.00002 0.00000 0.01199 0.01202 -0.30666 D42 1.77074 0.00026 0.00000 0.01505 0.01507 1.78581 D43 -2.18606 0.00045 0.00000 0.02180 0.02181 -2.16425 D44 1.04117 0.00011 0.00000 -0.00299 -0.00300 1.03818 D45 2.18245 -0.00203 0.00000 -0.22502 -0.22502 1.95743 D46 1.20911 -0.00159 0.00000 -0.23633 -0.23633 0.97278 Item Value Threshold Converged? Maximum Force 0.017954 0.000450 NO RMS Force 0.003487 0.000300 NO Maximum Displacement 0.377126 0.001800 NO RMS Displacement 0.078506 0.001200 NO Predicted change in Energy=-2.498552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361169 -1.066520 -1.091625 2 1 0 -1.615003 -0.721731 -2.093995 3 1 0 -0.392924 -1.555166 -1.148450 4 1 0 -2.108839 -1.790750 -0.770538 5 6 0 -1.354126 0.117935 -0.139171 6 6 0 -0.270607 1.163822 -0.480415 7 1 0 -0.454397 2.049221 0.130563 8 1 0 -0.440852 1.457168 -1.523223 9 6 0 1.152570 0.764566 -0.298458 10 1 0 0.456452 -0.648248 1.901327 11 6 0 2.061205 1.417767 0.680631 12 1 0 1.574367 1.555800 1.649031 13 1 0 2.958950 0.819267 0.816824 14 1 0 2.362193 2.413414 0.334381 15 6 0 -2.716333 0.801468 -0.124999 16 1 0 -2.752807 1.574449 0.641978 17 1 0 -2.899634 1.264807 -1.093914 18 1 0 -3.503432 0.075156 0.070249 19 8 0 -1.243670 -0.319100 1.225652 20 8 0 -0.115838 -1.200105 1.359102 21 1 0 1.404627 -1.538789 0.204014 22 8 0 1.623709 -0.174763 -1.112289 23 8 0 2.182523 -1.319411 -0.330831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089980 0.000000 3 H 1.086048 1.755604 0.000000 4 H 1.089319 1.771501 1.772761 0.000000 5 C 1.519918 2.143463 2.177572 2.147392 0.000000 6 C 2.556820 2.822473 2.802521 3.491813 1.544132 7 H 3.467538 3.738159 3.825082 4.277211 2.147588 8 H 2.720710 2.540081 3.035936 3.727960 2.131482 9 C 3.209497 3.618354 2.914136 4.170046 2.593652 10 H 3.526537 4.500992 3.293187 3.876195 2.833525 11 C 4.585326 5.078435 4.266921 5.457997 3.745147 12 H 4.796367 5.419361 4.623228 5.533508 3.720376 13 H 5.085450 5.636363 4.553602 5.917296 4.473078 14 H 5.292150 5.616425 5.053620 6.235860 4.393689 15 C 2.502042 2.722133 3.464015 2.739591 1.524147 16 H 3.452066 3.748679 4.309196 3.706004 2.165164 17 H 2.793201 2.568418 3.773436 3.172753 2.148359 18 H 2.691220 2.980796 3.717315 2.476573 2.159907 19 O 2.437666 3.364529 2.808556 2.626603 1.437338 20 O 2.752228 3.794762 2.547678 2.975950 2.348491 21 H 3.090525 3.881571 2.249581 3.654815 3.236237 22 O 3.115310 3.428145 2.444101 4.081681 3.146449 23 O 3.633251 4.229324 2.712381 4.339504 3.822380 6 7 8 9 10 6 C 0.000000 7 H 1.091331 0.000000 8 H 1.096579 1.756621 0.000000 9 C 1.489276 2.101604 2.125732 0.000000 10 H 3.079757 3.352848 4.118917 2.705491 0.000000 11 C 2.617224 2.651332 3.334488 1.486912 2.886824 12 H 2.844664 2.581684 3.759525 2.143987 2.484193 13 H 3.497368 3.692517 4.176289 2.123643 3.097135 14 H 3.026054 2.847342 3.496020 2.140648 3.932040 15 C 2.497838 2.595872 2.750052 3.872965 4.034134 16 H 2.754941 2.402008 3.169698 4.097841 4.101913 17 H 2.701549 2.844966 2.503381 4.159729 4.888207 18 H 3.455370 3.632793 3.718670 4.721184 4.422312 19 O 2.461010 2.726007 3.369860 3.039607 1.858841 20 O 2.999321 3.490279 3.933768 2.866408 0.962325 21 H 3.252531 4.041680 3.919808 2.370961 2.138450 22 O 2.404061 3.287752 2.663546 1.329147 3.266277 23 O 3.493804 4.302780 4.001661 2.324826 2.900399 11 12 13 14 15 11 C 0.000000 12 H 1.092640 0.000000 13 H 1.087519 1.775421 0.000000 14 H 1.096264 1.756267 1.769230 0.000000 15 C 4.884028 4.703861 5.752929 5.347973 0.000000 16 H 4.816716 4.442852 5.764117 5.192465 1.089535 17 H 5.270895 5.255960 6.178385 5.571907 1.089532 18 H 5.756766 5.519864 6.547783 6.320029 1.088658 19 O 3.773056 3.411134 4.373218 4.611208 2.290997 20 O 3.471757 3.245900 3.718367 4.499800 3.601586 21 H 3.065858 3.419557 2.889963 4.068640 4.750512 22 O 2.437646 3.259168 2.548027 3.055629 4.556724 23 O 2.920603 3.543522 2.548312 3.795888 5.342217 16 17 18 19 20 16 H 0.000000 17 H 1.769395 0.000000 18 H 1.771495 1.770626 0.000000 19 O 2.490723 3.260578 2.568447 0.000000 20 O 3.894358 4.454504 3.842294 1.437353 0.000000 21 H 5.212324 5.298248 5.168341 3.089475 1.939265 22 O 5.029025 4.746929 5.267678 3.702522 3.191415 23 O 5.803299 5.752287 5.868200 3.893849 2.855271 21 22 23 21 H 0.000000 22 O 1.908198 0.000000 23 O 0.969180 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337446 -1.133512 -1.034861 2 1 0 -1.593361 -0.840317 -2.052997 3 1 0 -0.363592 -1.613186 -1.066848 4 1 0 -2.077398 -1.849973 -0.680220 5 6 0 -1.345647 0.095428 -0.140551 6 6 0 -0.273497 1.136036 -0.530387 7 1 0 -0.468484 2.047656 0.037002 8 1 0 -0.445167 1.376862 -1.586331 9 6 0 1.153803 0.762358 -0.327595 10 1 0 0.469813 -0.550802 1.936793 11 6 0 2.053142 1.472322 0.620058 12 1 0 1.562993 1.651225 1.580063 13 1 0 2.957401 0.891413 0.786065 14 1 0 2.343394 2.453531 0.226641 15 6 0 -2.715579 0.763177 -0.161057 16 1 0 -2.762264 1.571719 0.567754 17 1 0 -2.902378 1.177197 -1.151397 18 1 0 -3.494704 0.038125 0.067940 19 8 0 -1.232711 -0.274094 1.243877 20 8 0 -0.095157 -1.134654 1.421045 21 1 0 1.431179 -1.511091 0.285553 22 8 0 1.637106 -0.209597 -1.094638 23 8 0 2.207501 -1.308807 -0.258243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8993906 0.9798429 0.9182948 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.6108282222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.5941942455 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.023950 -0.001686 -0.003570 Ang= 2.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5057 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.164282465 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000279525 -0.000711390 -0.000816962 2 1 -0.000092963 -0.000142607 0.000074286 3 1 -0.001051205 -0.000186700 -0.000440577 4 1 -0.000097835 -0.000051328 -0.000157056 5 6 -0.002881214 0.000667101 0.001106687 6 6 -0.000216202 0.001511893 -0.000522817 7 1 -0.000000370 0.000226059 -0.000146006 8 1 0.000077793 0.000001989 0.000285304 9 6 0.000720284 -0.000738547 -0.003668066 10 1 0.001030592 -0.001614871 0.002256579 11 6 0.000806279 0.000091185 0.000329690 12 1 0.000057215 0.000662430 0.000559129 13 1 0.000200694 0.000268076 0.000108704 14 1 -0.000196069 -0.000107595 0.000460869 15 6 -0.000230183 0.000285943 -0.001042480 16 1 -0.000157176 0.000083807 0.000009084 17 1 -0.000303163 0.000049619 0.000214237 18 1 -0.000118172 0.000118759 0.000002778 19 8 0.005305324 -0.005291549 -0.002788810 20 8 -0.004238082 0.005727148 0.005248011 21 1 -0.001024719 -0.003151980 -0.002420328 22 8 -0.002993048 0.009375248 -0.003598436 23 8 0.005122694 -0.007072688 0.004946181 ------------------------------------------------------------------- Cartesian Forces: Max 0.009375248 RMS 0.002442402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019720252 RMS 0.003033295 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.50D-04 DEPred=-2.50D-03 R= 3.80D-01 Trust test= 3.80D-01 RLast= 3.60D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00281 0.00304 0.00343 0.00617 Eigenvalues --- 0.00791 0.00795 0.01013 0.01232 0.02485 Eigenvalues --- 0.03621 0.04131 0.05367 0.05451 0.05541 Eigenvalues --- 0.05674 0.05683 0.05773 0.07226 0.07238 Eigenvalues --- 0.07316 0.10061 0.12956 0.15680 0.15922 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16181 Eigenvalues --- 0.16500 0.19640 0.22349 0.24962 0.24980 Eigenvalues --- 0.25110 0.27408 0.29013 0.30082 0.32363 Eigenvalues --- 0.32799 0.33378 0.33548 0.33851 0.34052 Eigenvalues --- 0.34163 0.34204 0.34221 0.34285 0.34418 Eigenvalues --- 0.34629 0.35068 0.36264 0.43976 0.51050 Eigenvalues --- 0.52616 0.579961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.69262766D-03 EMin= 1.94268376D-03 Quartic linear search produced a step of -0.35988. Iteration 1 RMS(Cart)= 0.21407946 RMS(Int)= 0.02007576 Iteration 2 RMS(Cart)= 0.03260087 RMS(Int)= 0.00285952 Iteration 3 RMS(Cart)= 0.00285057 RMS(Int)= 0.00003508 Iteration 4 RMS(Cart)= 0.00001615 RMS(Int)= 0.00003358 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003358 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 -0.00009 0.00398 -0.02269 -0.01871 2.04105 R2 2.05233 -0.00083 0.00313 -0.01917 -0.01604 2.03629 R3 2.05852 0.00005 0.00394 -0.02217 -0.01823 2.04028 R4 2.87223 0.00169 0.00819 -0.04267 -0.03448 2.83775 R5 2.91799 0.00332 0.01093 -0.05404 -0.04311 2.87488 R6 2.88022 0.00096 0.00849 -0.04585 -0.03737 2.84286 R7 2.71618 0.00500 0.00907 -0.04334 -0.03427 2.68191 R8 2.06232 0.00010 0.00379 -0.02127 -0.01748 2.04484 R9 2.07223 -0.00028 0.00398 -0.02302 -0.01904 2.05319 R10 2.81432 0.00236 0.00833 -0.04263 -0.03430 2.78003 R11 2.80986 0.00189 0.00743 -0.03847 -0.03103 2.77882 R12 2.51172 0.00165 0.00560 -0.03011 -0.02451 2.48722 R13 1.81853 0.00096 0.00795 -0.04407 -0.03612 1.78241 R14 2.06479 0.00055 0.00423 -0.02289 -0.01867 2.04612 R15 2.05511 0.00003 0.00380 -0.02142 -0.01762 2.03749 R16 2.07164 -0.00030 0.00466 -0.02690 -0.02224 2.04939 R17 2.05892 0.00007 0.00394 -0.02214 -0.01820 2.04072 R18 2.05892 -0.00012 0.00394 -0.02249 -0.01855 2.04037 R19 2.05727 0.00001 0.00392 -0.02216 -0.01824 2.03902 R20 2.71620 -0.00434 0.01745 -0.10604 -0.08859 2.62761 R21 1.83148 0.00020 0.00774 -0.04375 -0.03601 1.79548 R22 2.82397 0.01069 0.00000 0.00000 0.00000 2.82397 A1 1.87740 -0.00041 -0.00130 0.00643 0.00512 1.88252 A2 1.89815 -0.00017 -0.00141 0.00595 0.00452 1.90267 A3 1.90800 -0.00010 0.00165 -0.00981 -0.00818 1.89982 A4 1.90520 -0.00047 -0.00156 0.00738 0.00582 1.91102 A5 1.95982 0.00119 0.00179 -0.00493 -0.00314 1.95667 A6 1.91407 -0.00008 0.00068 -0.00445 -0.00379 1.91029 A7 1.97425 0.00015 0.00206 -0.00590 -0.00387 1.97039 A8 1.92962 -0.00049 -0.00151 0.00074 -0.00080 1.92882 A9 1.93739 0.00152 -0.00026 0.01509 0.01486 1.95225 A10 1.90227 -0.00031 -0.00028 -0.00668 -0.00698 1.89529 A11 1.94107 0.00059 0.00214 -0.00352 -0.00140 1.93967 A12 1.76829 -0.00169 -0.00273 0.00065 -0.00210 1.76619 A13 1.88349 -0.00328 -0.00034 -0.00872 -0.00901 1.87448 A14 1.85710 0.00087 -0.00224 0.01798 0.01569 1.87279 A15 2.05102 0.00441 0.00667 -0.02398 -0.01733 2.03369 A16 1.86420 0.00039 -0.00241 0.00930 0.00694 1.87115 A17 1.88602 0.00075 -0.00176 0.01760 0.01579 1.90182 A18 1.91374 -0.00344 -0.00075 -0.00953 -0.01023 1.90351 A19 2.14915 -0.00048 0.00009 -0.00298 -0.00297 2.14618 A20 2.04136 0.00012 0.00082 -0.00575 -0.00500 2.03636 A21 2.09097 0.00027 -0.00152 0.00774 0.00614 2.09710 A22 1.94638 0.00061 0.00297 -0.01418 -0.01124 1.93514 A23 1.92320 0.00040 0.00070 -0.00192 -0.00122 1.92198 A24 1.93776 0.00007 0.00091 -0.00542 -0.00453 1.93324 A25 1.90323 -0.00025 -0.00102 0.00583 0.00479 1.90802 A26 1.86244 -0.00066 -0.00211 0.00825 0.00611 1.86856 A27 1.88886 -0.00024 -0.00172 0.00854 0.00683 1.89569 A28 1.93332 0.00011 0.00160 -0.00854 -0.00696 1.92636 A29 1.91008 0.00046 0.00110 -0.00430 -0.00321 1.90687 A30 1.92692 0.00012 0.00121 -0.00641 -0.00521 1.92171 A31 1.89513 -0.00026 -0.00114 0.00552 0.00438 1.89951 A32 1.89956 -0.00017 -0.00175 0.00881 0.00705 1.90660 A33 1.89819 -0.00027 -0.00114 0.00542 0.00428 1.90247 A34 1.91222 0.01972 0.00474 0.02127 0.02601 1.93823 A35 1.73904 0.00341 0.00132 0.00538 0.00670 1.74574 A36 1.93230 0.01187 0.00722 -0.01179 -0.00457 1.92774 A37 1.73333 0.00136 0.00340 -0.01383 -0.01043 1.72290 D1 -1.11252 0.00078 0.00193 0.00355 0.00548 -1.10704 D2 1.02637 0.00012 0.00191 -0.00883 -0.00692 1.01945 D3 2.97454 -0.00134 -0.00236 0.00075 -0.00160 2.97293 D4 0.96965 0.00095 0.00254 0.00194 0.00449 0.97414 D5 3.10854 0.00029 0.00252 -0.01044 -0.00791 3.10063 D6 -1.22647 -0.00118 -0.00175 -0.00085 -0.00260 -1.22907 D7 3.09105 0.00109 0.00224 0.00490 0.00714 3.09819 D8 -1.05325 0.00043 0.00222 -0.00748 -0.00527 -1.05852 D9 0.89492 -0.00103 -0.00205 0.00210 0.00005 0.89497 D10 2.96507 -0.00013 -0.01305 0.14296 0.12988 3.09495 D11 0.96959 0.00054 -0.00905 0.12757 0.11852 1.08811 D12 -1.18188 0.00132 -0.01087 0.14216 0.13137 -1.05051 D13 0.81103 0.00063 -0.01233 0.15103 0.13866 0.94969 D14 -1.18445 0.00130 -0.00832 0.13564 0.12729 -1.05716 D15 2.94727 0.00208 -0.01014 0.15023 0.14014 3.08742 D16 -1.12396 0.00251 -0.01002 0.15573 0.14566 -0.97830 D17 -3.11944 0.00318 -0.00602 0.14034 0.13429 -2.98515 D18 1.01228 0.00396 -0.00784 0.15493 0.14714 1.15942 D19 3.02304 0.00031 -0.00106 0.00994 0.00888 3.03192 D20 -1.17117 0.00035 -0.00076 0.00871 0.00795 -1.16322 D21 0.91761 0.00037 -0.00071 0.00873 0.00801 0.92562 D22 -1.07976 -0.00005 0.00033 -0.00169 -0.00136 -1.08112 D23 1.00922 -0.00001 0.00063 -0.00292 -0.00229 1.00693 D24 3.09800 0.00001 0.00067 -0.00290 -0.00223 3.09577 D25 0.96809 -0.00034 0.00129 -0.00805 -0.00675 0.96134 D26 3.05706 -0.00031 0.00159 -0.00928 -0.00767 3.04939 D27 -1.13734 -0.00028 0.00164 -0.00926 -0.00762 -1.14496 D28 0.91580 0.00267 0.00551 0.05154 0.05706 0.97286 D29 -1.29869 0.00084 0.00132 0.05038 0.05168 -1.24701 D30 2.96511 0.00185 0.00222 0.05914 0.06136 3.02647 D31 -2.02869 0.00242 -0.01309 0.13272 0.11978 -1.90892 D32 1.17594 0.00393 -0.00376 0.15088 0.14716 1.32310 D33 0.10625 0.00180 -0.01019 0.11839 0.10823 0.21448 D34 -2.97231 0.00331 -0.00085 0.13655 0.13561 -2.83669 D35 2.13203 0.00084 -0.01441 0.13414 0.11973 2.25176 D36 -0.94652 0.00235 -0.00507 0.15230 0.14711 -0.79941 D37 0.78348 0.00055 0.00396 0.01201 0.01602 0.79950 D38 2.89969 0.00092 0.00515 0.00858 0.01378 2.91347 D39 -1.29103 0.00093 0.00405 0.01451 0.01860 -1.27243 D40 -2.42287 -0.00101 -0.00551 -0.00713 -0.01268 -2.43555 D41 -0.30666 -0.00064 -0.00433 -0.01055 -0.01492 -0.32158 D42 1.78581 -0.00063 -0.00542 -0.00462 -0.01010 1.77571 D43 -2.16425 0.00144 -0.00785 0.05023 0.04235 -2.12190 D44 1.03818 0.00293 0.00108 0.06814 0.06925 1.10742 D45 1.95743 0.00373 0.08098 -0.06051 0.02047 1.97790 D46 0.97278 0.00729 0.08505 0.27912 0.36417 1.33695 Item Value Threshold Converged? Maximum Force 0.019720 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 1.375078 0.001800 NO RMS Displacement 0.233629 0.001200 NO Predicted change in Energy=-5.355021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239776 -1.088355 -0.944976 2 1 0 -1.446287 -0.815457 -1.969403 3 1 0 -0.260223 -1.536250 -0.913313 4 1 0 -1.975488 -1.807435 -0.617343 5 6 0 -1.326719 0.141820 -0.088161 6 6 0 -0.279970 1.186617 -0.444715 7 1 0 -0.452374 2.046722 0.188844 8 1 0 -0.469784 1.498049 -1.468174 9 6 0 1.127152 0.775737 -0.320629 10 1 0 0.310144 -0.286190 2.145798 11 6 0 2.021662 1.290487 0.726856 12 1 0 1.533075 1.275694 1.693001 13 1 0 2.920139 0.696203 0.772325 14 1 0 2.297288 2.319848 0.525432 15 6 0 -2.689189 0.769177 -0.203227 16 1 0 -2.786459 1.587435 0.494756 17 1 0 -2.823259 1.148056 -1.205357 18 1 0 -3.453752 0.035487 0.000221 19 8 0 -1.284507 -0.173571 1.294910 20 8 0 -0.146291 -0.909647 1.604855 21 1 0 1.269260 -1.715697 -0.523645 22 8 0 1.598617 -0.010421 -1.265088 23 8 0 2.103710 -1.288054 -0.677121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080079 0.000000 3 H 1.077560 1.744023 0.000000 4 H 1.079672 1.758448 1.761611 0.000000 5 C 1.501673 2.114177 2.152721 2.121446 0.000000 6 C 2.519323 2.773674 2.762965 3.445131 1.521320 7 H 3.425530 3.719940 3.753579 4.221888 2.114204 8 H 2.748838 2.560683 3.091724 3.730588 2.116159 9 C 3.076849 3.445713 2.760683 4.048110 2.545069 10 H 3.549451 4.505558 3.353525 3.895286 2.802336 11 C 4.369312 4.871497 3.985925 5.232705 3.632540 12 H 4.498483 5.163595 4.232708 5.210892 3.554804 13 H 4.841349 5.372882 4.235555 5.671556 4.368476 14 H 5.127257 5.483492 4.845651 6.049547 4.272438 15 C 2.470105 2.678665 3.423316 2.705512 1.504374 16 H 3.409532 3.693511 4.256986 3.663275 2.135517 17 H 2.752590 2.516982 3.722894 3.130400 2.121384 18 H 2.656709 2.938271 3.674714 2.441927 2.131522 19 O 2.419900 3.330754 2.789677 2.608386 1.419204 20 O 2.780159 3.804495 2.597457 3.014988 2.316311 21 H 2.620370 3.205439 1.588509 3.247397 3.221665 22 O 3.053013 3.227318 2.430470 4.052538 3.156885 23 O 3.360137 3.807337 2.388632 4.112564 3.762879 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 H 1.086503 1.745581 0.000000 9 C 1.471126 2.090423 2.094946 0.000000 10 H 3.037787 3.139041 4.105190 2.806859 0.000000 11 C 2.584740 2.642386 3.326942 1.470490 2.725546 12 H 2.804442 2.607485 3.748855 2.114105 2.034715 13 H 3.458669 3.679428 4.141784 2.101351 3.108633 14 H 2.977861 2.783618 3.508063 2.114075 3.655921 15 C 2.457012 2.605606 2.656521 3.818153 3.953191 16 H 2.706611 2.398432 3.037773 4.079223 3.978110 17 H 2.654879 2.893526 2.393827 4.065355 4.806820 18 H 3.405284 3.617860 3.633089 4.651408 4.344409 19 O 2.426005 2.616396 3.330573 3.054056 1.810969 20 O 2.934779 3.292247 3.917289 2.858263 0.943213 21 H 3.290861 4.198506 3.774198 2.503728 3.176369 22 O 2.373816 3.248433 2.568075 1.316178 3.656549 23 O 3.443827 4.290010 3.874404 2.310841 3.491344 11 12 13 14 15 11 C 0.000000 12 H 1.082761 0.000000 13 H 1.078194 1.762782 0.000000 14 H 1.084493 1.742842 1.756452 0.000000 15 C 4.830004 4.656152 5.693996 5.272616 0.000000 16 H 4.822870 4.493478 5.782439 5.136326 1.079902 17 H 5.217949 5.233967 6.091142 5.530707 1.079717 18 H 5.664202 5.410366 6.454392 6.210363 1.079003 19 O 3.660179 3.193371 4.325350 4.431534 2.259717 20 O 3.211151 2.757491 3.560176 4.191166 3.543154 21 H 3.341707 3.732497 3.197218 4.294534 4.684718 22 O 2.416437 3.226248 2.529187 3.020638 4.485600 23 O 2.937135 3.537783 2.589349 3.807961 5.237238 16 17 18 19 20 16 H 0.000000 17 H 1.756358 0.000000 18 H 1.760224 1.757484 0.000000 19 O 2.448928 3.219595 2.534866 0.000000 20 O 3.799766 4.392902 3.795711 1.390471 0.000000 21 H 5.328853 5.041281 5.064377 3.493855 2.680302 22 O 4.987894 4.571501 5.208603 3.859095 3.477051 23 O 5.792710 5.521656 5.752906 4.075658 3.226935 21 22 23 21 H 0.000000 22 O 1.888433 0.000000 23 O 0.950126 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114557 -1.552455 -0.050405 2 1 0 -1.242132 -2.008679 -1.021052 3 1 0 -0.131119 -1.808100 0.308247 4 1 0 -1.858397 -1.948117 0.624758 5 6 0 -1.299339 -0.068179 -0.183834 6 6 0 -0.250534 0.581142 -1.074229 7 1 0 -0.493776 1.633048 -1.146514 8 1 0 -0.362418 0.156314 -2.067954 9 6 0 1.150477 0.442595 -0.647394 10 1 0 0.157308 1.138021 1.884099 11 6 0 1.943949 1.566881 -0.129006 12 1 0 1.377957 2.135837 0.597847 13 1 0 2.848759 1.201847 0.329873 14 1 0 2.212022 2.249126 -0.928259 15 6 0 -2.661466 0.245592 -0.739983 16 1 0 -2.834210 1.311561 -0.732399 17 1 0 -2.721079 -0.109942 -1.757740 18 1 0 -3.423502 -0.242295 -0.152176 19 8 0 -1.364028 0.572003 1.081124 20 8 0 -0.238935 0.282953 1.845339 21 1 0 1.364748 -1.591328 0.796870 22 8 0 1.715617 -0.729317 -0.846300 23 8 0 2.199179 -1.301983 0.446524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8882536 0.9770133 0.9608978 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 625.9273404263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 625.9107385290 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946197 0.322269 0.024849 -0.015346 Ang= 37.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.155720454 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0046 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 -0.001703366 -0.002061734 -0.001063543 2 1 -0.000116861 -0.000235750 -0.006637245 3 1 -0.002302843 -0.004004492 -0.001685358 4 1 -0.003278395 -0.005535976 0.001309998 5 6 -0.003408547 0.002660920 0.002205344 6 6 0.001374229 0.004260553 -0.000755213 7 1 -0.000775590 0.005775198 0.003109533 8 1 -0.001380134 0.001533257 -0.005253324 9 6 0.002695718 0.002829611 -0.005046641 10 1 0.013918251 0.008078048 0.011639517 11 6 0.002057115 -0.001783788 0.000565125 12 1 -0.000756032 0.002247022 0.006970154 13 1 0.005438062 -0.003105396 0.001551360 14 1 0.002063200 0.007036390 -0.000267862 15 6 -0.003904793 0.000871457 -0.002910090 16 1 -0.001657705 0.004808528 0.003904423 17 1 -0.002594912 0.002586495 -0.005708723 18 1 -0.005879964 -0.003328095 0.001540316 19 8 -0.019540429 0.005939889 0.003249769 20 8 0.006881580 -0.021747678 -0.004769677 21 1 -0.008117091 -0.010012312 0.006256673 22 8 -0.000231512 0.010495107 -0.010531475 23 8 0.021220019 -0.007307254 0.002326940 ------------------------------------------------------------------- Cartesian Forces: Max 0.021747678 RMS 0.006480511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035856164 RMS 0.008573632 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.56D-03 DEPred=-5.36D-03 R=-1.60D+00 Trust test=-1.60D+00 RLast= 6.65D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82056. Iteration 1 RMS(Cart)= 0.17694559 RMS(Int)= 0.01447738 Iteration 2 RMS(Cart)= 0.02780644 RMS(Int)= 0.00152035 Iteration 3 RMS(Cart)= 0.00153322 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000528 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04105 0.00626 0.01535 0.00000 0.01535 2.05641 R2 2.03629 -0.00048 0.01316 0.00000 0.01316 2.04946 R3 2.04028 0.00632 0.01496 0.00000 0.01496 2.05524 R4 2.83775 0.01388 0.02829 0.00000 0.02829 2.86604 R5 2.87488 0.02470 0.03537 0.00000 0.03537 2.91025 R6 2.84286 0.01501 0.03066 0.00000 0.03066 2.87352 R7 2.68191 0.01162 0.02812 0.00000 0.02812 2.71003 R8 2.04484 0.00654 0.01434 0.00000 0.01434 2.05918 R9 2.05319 0.00563 0.01562 0.00000 0.01562 2.06882 R10 2.78003 0.02335 0.02814 0.00000 0.02814 2.80817 R11 2.77882 0.01318 0.02546 0.00000 0.02546 2.80429 R12 2.48722 0.01009 0.02011 0.00000 0.02011 2.50733 R13 1.78241 0.01875 0.02964 0.00000 0.02964 1.81205 R14 2.04612 0.00653 0.01532 0.00000 0.01532 2.06144 R15 2.03749 0.00631 0.01446 0.00000 0.01446 2.05195 R16 2.04939 0.00725 0.01825 0.00000 0.01825 2.06765 R17 2.04072 0.00632 0.01494 0.00000 0.01494 2.05566 R18 2.04037 0.00653 0.01522 0.00000 0.01522 2.05559 R19 2.03902 0.00672 0.01497 0.00000 0.01497 2.05399 R20 2.62761 0.02580 0.07270 0.00000 0.07270 2.70031 R21 1.79548 0.01264 0.02955 0.00000 0.02955 1.82502 R22 2.82397 0.02261 0.00000 0.00000 0.00000 2.82397 A1 1.88252 -0.00322 -0.00420 0.00000 -0.00420 1.87833 A2 1.90267 -0.00126 -0.00371 0.00000 -0.00370 1.89896 A3 1.89982 0.00189 0.00671 0.00000 0.00671 1.90653 A4 1.91102 -0.00387 -0.00477 0.00000 -0.00477 1.90624 A5 1.95667 0.00579 0.00258 0.00000 0.00258 1.95925 A6 1.91029 0.00050 0.00311 0.00000 0.00311 1.91340 A7 1.97039 0.00831 0.00317 0.00000 0.00318 1.97357 A8 1.92882 -0.00490 0.00066 0.00000 0.00067 1.92948 A9 1.95225 -0.00411 -0.01219 0.00000 -0.01219 1.94006 A10 1.89529 -0.00443 0.00573 0.00000 0.00573 1.90102 A11 1.93967 0.00048 0.00115 0.00000 0.00115 1.94082 A12 1.76619 0.00382 0.00172 0.00000 0.00173 1.76792 A13 1.87448 -0.00790 0.00739 0.00000 0.00739 1.88187 A14 1.87279 -0.01252 -0.01287 0.00000 -0.01286 1.85993 A15 2.03369 0.03586 0.01422 0.00000 0.01422 2.04791 A16 1.87115 0.00404 -0.00570 0.00000 -0.00570 1.86544 A17 1.90182 -0.01450 -0.01296 0.00000 -0.01295 1.88887 A18 1.90351 -0.00674 0.00840 0.00000 0.00839 1.91190 A19 2.14618 -0.00765 0.00244 0.00000 0.00245 2.14863 A20 2.03636 0.01827 0.00411 0.00000 0.00412 2.04048 A21 2.09710 -0.01085 -0.00504 0.00000 -0.00502 2.09209 A22 1.93514 0.00406 0.00922 0.00000 0.00923 1.94437 A23 1.92198 0.00100 0.00100 0.00000 0.00100 1.92298 A24 1.93324 0.00027 0.00371 0.00000 0.00372 1.93695 A25 1.90802 -0.00201 -0.00393 0.00000 -0.00393 1.90409 A26 1.86856 -0.00269 -0.00502 0.00000 -0.00501 1.86354 A27 1.89569 -0.00085 -0.00560 0.00000 -0.00560 1.89009 A28 1.92636 0.00072 0.00571 0.00000 0.00571 1.93208 A29 1.90687 0.00218 0.00263 0.00000 0.00263 1.90951 A30 1.92171 0.00161 0.00427 0.00000 0.00428 1.92599 A31 1.89951 -0.00131 -0.00359 0.00000 -0.00359 1.89592 A32 1.90660 -0.00158 -0.00578 0.00000 -0.00578 1.90082 A33 1.90247 -0.00169 -0.00351 0.00000 -0.00351 1.89896 A34 1.93823 -0.00155 -0.02134 0.00000 -0.02134 1.91689 A35 1.74574 0.01167 -0.00550 0.00000 -0.00550 1.74024 A36 1.92774 0.00511 0.00375 0.00000 0.00375 1.93148 A37 1.72290 0.01155 0.00856 0.00000 0.00856 1.73146 D1 -1.10704 0.00251 -0.00450 0.00000 -0.00450 -1.11154 D2 1.01945 -0.00095 0.00568 0.00000 0.00568 1.02513 D3 2.97293 -0.00148 0.00132 0.00000 0.00132 2.97425 D4 0.97414 0.00333 -0.00368 0.00000 -0.00369 0.97046 D5 3.10063 -0.00014 0.00649 0.00000 0.00649 3.10712 D6 -1.22907 -0.00066 0.00213 0.00000 0.00213 -1.22694 D7 3.09819 0.00263 -0.00586 0.00000 -0.00586 3.09233 D8 -1.05852 -0.00084 0.00432 0.00000 0.00432 -1.05419 D9 0.89497 -0.00136 -0.00004 0.00000 -0.00004 0.89493 D10 3.09495 -0.00638 -0.10658 0.00000 -0.10657 2.98838 D11 1.08811 -0.00104 -0.09725 0.00000 -0.09725 0.99086 D12 -1.05051 -0.00696 -0.10780 0.00000 -0.10781 -1.15831 D13 0.94969 -0.00253 -0.11378 0.00000 -0.11377 0.83592 D14 -1.05716 0.00282 -0.10445 0.00000 -0.10444 -1.16160 D15 3.08742 -0.00310 -0.11500 0.00000 -0.11501 2.97241 D16 -0.97830 -0.00491 -0.11952 0.00000 -0.11951 -1.09782 D17 -2.98515 0.00043 -0.11019 0.00000 -0.11019 -3.09534 D18 1.15942 -0.00549 -0.12074 0.00000 -0.12075 1.03868 D19 3.03192 -0.00307 -0.00729 0.00000 -0.00729 3.02463 D20 -1.16322 -0.00288 -0.00653 0.00000 -0.00653 -1.16974 D21 0.92562 -0.00261 -0.00657 0.00000 -0.00657 0.91905 D22 -1.08112 0.00109 0.00112 0.00000 0.00112 -1.08000 D23 1.00693 0.00128 0.00188 0.00000 0.00188 1.00881 D24 3.09577 0.00155 0.00183 0.00000 0.00183 3.09760 D25 0.96134 0.00172 0.00554 0.00000 0.00554 0.96687 D26 3.04939 0.00191 0.00630 0.00000 0.00629 3.05568 D27 -1.14496 0.00218 0.00625 0.00000 0.00625 -1.13871 D28 0.97286 0.00123 -0.04682 0.00000 -0.04682 0.92604 D29 -1.24701 -0.00701 -0.04241 0.00000 -0.04241 -1.28942 D30 3.02647 -0.00412 -0.05035 0.00000 -0.05035 2.97612 D31 -1.90892 -0.00371 -0.09828 0.00000 -0.09831 -2.00722 D32 1.32310 -0.00029 -0.12075 0.00000 -0.12076 1.20234 D33 0.21448 -0.00024 -0.08881 0.00000 -0.08881 0.12567 D34 -2.83669 0.00318 -0.11128 0.00000 -0.11127 -2.94796 D35 2.25176 -0.00730 -0.09824 0.00000 -0.09824 2.15352 D36 -0.79941 -0.00388 -0.12071 0.00000 -0.12070 -0.92011 D37 0.79950 0.00015 -0.01314 0.00000 -0.01315 0.78635 D38 2.91347 0.00097 -0.01131 0.00000 -0.01132 2.90215 D39 -1.27243 0.00073 -0.01526 0.00000 -0.01527 -1.28770 D40 -2.43555 -0.00193 0.01040 0.00000 0.01041 -2.42514 D41 -0.32158 -0.00112 0.01224 0.00000 0.01224 -0.30933 D42 1.77571 -0.00136 0.00829 0.00000 0.00829 1.78400 D43 -2.12190 -0.01513 -0.03475 0.00000 -0.03475 -2.15664 D44 1.10742 -0.01193 -0.05682 0.00000 -0.05683 1.05060 D45 1.97790 0.00015 -0.01680 0.00000 -0.01680 1.96111 D46 1.33695 -0.00352 -0.29882 0.00000 -0.29882 1.03813 Item Value Threshold Converged? Maximum Force 0.035856 0.000450 NO RMS Force 0.008325 0.000300 NO Maximum Displacement 1.136571 0.001800 NO RMS Displacement 0.191918 0.001200 NO Predicted change in Energy=-2.212250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338939 -1.070000 -1.067358 2 1 0 -1.585027 -0.737307 -2.073808 3 1 0 -0.368051 -1.551500 -1.108958 4 1 0 -2.084070 -1.793876 -0.745440 5 6 0 -1.349036 0.122568 -0.130400 6 6 0 -0.272671 1.169118 -0.473747 7 1 0 -0.454690 2.049255 0.142380 8 1 0 -0.446941 1.466805 -1.512753 9 6 0 1.148014 0.768121 -0.303131 10 1 0 0.434344 -0.584673 1.947419 11 6 0 2.054012 1.396707 0.689944 12 1 0 1.567117 1.505765 1.660012 13 1 0 2.952428 0.798527 0.808647 14 1 0 2.349514 2.400547 0.370332 15 6 0 -2.712200 0.796316 -0.138593 16 1 0 -2.759675 1.577259 0.617182 17 1 0 -2.887578 1.245354 -1.113710 18 1 0 -3.494934 0.068155 0.057662 19 8 0 -1.249707 -0.293706 1.238340 20 8 0 -0.117555 -1.149715 1.403713 21 1 0 1.372894 -1.584443 0.077802 22 8 0 1.619649 -0.143905 -1.143501 23 8 0 2.170069 -1.315117 -0.396191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088204 0.000000 3 H 1.084525 1.753533 0.000000 4 H 1.087588 1.769165 1.770766 0.000000 5 C 1.516644 2.138203 2.173110 2.142733 0.000000 6 C 2.550089 2.813704 2.795417 3.483435 1.540038 7 H 3.460508 3.735516 3.812976 4.267641 2.141585 8 H 2.725696 2.543252 3.046218 3.728405 2.128767 9 C 3.185540 3.587635 2.885906 4.147991 2.584924 10 H 3.531141 4.502380 3.304547 3.880215 2.828067 11 C 4.548062 5.043307 4.218337 5.418844 3.725202 12 H 4.745343 5.376690 4.556198 5.477682 3.690902 13 H 5.042481 5.590691 4.497268 5.873845 4.454360 14 H 5.264631 5.594690 5.019177 6.204418 4.372550 15 C 2.496315 2.714328 3.456716 2.733478 1.520599 16 H 3.444437 3.738776 4.299832 3.698342 2.159840 17 H 2.785911 2.559174 3.764363 3.165149 2.143516 18 H 2.685029 2.973160 3.709673 2.470358 2.154810 19 O 2.434510 3.358503 2.805204 2.623367 1.434084 20 O 2.757594 3.796935 2.556892 2.983452 2.342808 21 H 2.988324 3.754512 2.107220 3.559802 3.219648 22 O 3.101079 3.389328 2.435872 4.074113 3.148090 23 O 3.581017 4.153192 2.646879 4.295216 3.810732 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 H 1.094770 1.754643 0.000000 9 C 1.486019 2.099630 2.120195 0.000000 10 H 3.072084 3.314532 4.118012 2.721094 0.000000 11 C 2.611403 2.649383 3.333400 1.483965 2.851392 12 H 2.837442 2.585787 3.758243 2.138621 2.394934 13 H 3.490434 3.690079 4.170276 2.119643 3.090436 14 H 3.017406 2.835300 3.498292 2.135877 3.881574 15 C 2.490505 2.597143 2.732996 3.863822 4.019865 16 H 2.746251 2.400244 3.146039 4.095328 4.079857 17 H 2.693159 2.853587 2.482939 4.143766 4.873877 18 H 3.446374 3.629740 3.703064 4.709255 4.408694 19 O 2.454729 2.706039 3.363383 3.041821 1.850266 20 O 2.987625 3.455146 3.931978 2.862355 0.958895 21 H 3.254871 4.067922 3.892529 2.393791 2.318595 22 O 2.398640 3.281207 2.646040 1.326820 3.339613 23 O 3.484884 4.300978 3.979264 2.322312 3.006459 11 12 13 14 15 11 C 0.000000 12 H 1.090868 0.000000 13 H 1.085846 1.773160 0.000000 14 H 1.094151 1.753868 1.766944 0.000000 15 C 4.874805 4.695834 5.743281 5.334183 0.000000 16 H 4.817621 4.451262 5.768119 5.180979 1.087806 17 H 5.262641 5.254109 6.164477 5.564529 1.087770 18 H 5.740699 5.500782 6.531913 6.300427 1.086925 19 O 3.751372 3.369036 4.362975 4.578955 2.285383 20 O 3.421905 3.155215 3.684365 4.445072 3.591369 21 H 3.118637 3.477139 2.950865 4.113332 4.733163 22 O 2.433861 3.253284 2.544672 3.049365 4.545192 23 O 2.923551 3.542442 2.555623 3.798146 5.325510 16 17 18 19 20 16 H 0.000000 17 H 1.767061 0.000000 18 H 1.769481 1.768273 0.000000 19 O 2.483213 3.253223 2.562418 0.000000 20 O 3.877605 4.443738 3.834286 1.428940 0.000000 21 H 5.231196 5.251578 5.140742 3.144978 2.041682 22 O 5.024031 4.716569 5.258015 3.732132 3.243121 23 O 5.804751 5.714073 5.849075 3.925537 2.915516 21 22 23 21 H 0.000000 22 O 1.904631 0.000000 23 O 0.965760 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297765 -1.195336 -0.969464 2 1 0 -1.532976 -0.964509 -2.006566 3 1 0 -0.320042 -1.664289 -0.951116 4 1 0 -2.037997 -1.895812 -0.589677 5 6 0 -1.337915 0.081440 -0.151881 6 6 0 -0.270482 1.105872 -0.579484 7 1 0 -0.473504 2.038352 -0.053511 8 1 0 -0.432932 1.299786 -1.644627 9 6 0 1.152661 0.744035 -0.351466 10 1 0 0.423022 -0.396663 2.008786 11 6 0 2.035069 1.478349 0.588901 12 1 0 1.532123 1.672918 1.537153 13 1 0 2.939458 0.907602 0.777023 14 1 0 2.322005 2.451079 0.178254 15 6 0 -2.709637 0.731184 -0.243707 16 1 0 -2.778938 1.580331 0.432657 17 1 0 -2.876175 1.081854 -1.259847 18 1 0 -3.485503 0.013820 0.010906 19 8 0 -1.253811 -0.199928 1.251812 20 8 0 -0.113012 -1.019366 1.514429 21 1 0 1.403006 -1.557500 0.257222 22 8 0 1.649061 -0.237468 -1.093552 23 8 0 2.203619 -1.323266 -0.229446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8976843 0.9779411 0.9279331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.5246269044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.5079256030 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 0.024722 0.004292 -0.001344 Ang= 2.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954013 -0.298741 -0.020863 0.013331 Ang= -34.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.164926006 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000103926 -0.000988439 -0.000660424 2 1 -0.000090558 -0.000122136 -0.001096830 3 1 -0.000747343 -0.000950746 -0.001100534 4 1 -0.000739853 -0.000973998 0.000077670 5 6 -0.003102641 0.001066605 0.001247035 6 6 0.000026036 0.001876473 -0.000493227 7 1 -0.000132449 0.001202216 0.000410635 8 1 -0.000174607 0.000245551 -0.000705804 9 6 0.001104594 -0.000074156 -0.004120398 10 1 0.004118685 -0.000570705 0.002916706 11 6 0.000977988 -0.000385345 0.000357844 12 1 -0.000230981 0.001053910 0.001783020 13 1 0.001104665 -0.000323842 0.000408423 14 1 0.000185586 0.001114122 0.000241732 15 6 -0.000786075 0.000434110 -0.001317322 16 1 -0.000371618 0.000877508 0.000759812 17 1 -0.000747228 0.000573928 -0.000779040 18 1 -0.001125509 -0.000477602 0.000280297 19 8 0.001601600 -0.003497288 -0.001034821 20 8 -0.002918879 0.001282845 0.002250558 21 1 -0.002031900 -0.002988388 0.001658980 22 8 -0.002490645 0.009708420 -0.004953724 23 8 0.006467206 -0.008083041 0.003869411 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708420 RMS 0.002342628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013078692 RMS 0.002411580 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00281 0.00343 0.00398 0.00628 Eigenvalues --- 0.00794 0.00934 0.01007 0.02128 0.03534 Eigenvalues --- 0.03916 0.04586 0.05369 0.05457 0.05553 Eigenvalues --- 0.05691 0.05776 0.06230 0.07240 0.07318 Eigenvalues --- 0.07443 0.10031 0.13783 0.15075 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16261 Eigenvalues --- 0.16837 0.21879 0.23740 0.24936 0.24973 Eigenvalues --- 0.27216 0.28925 0.29866 0.31639 0.32365 Eigenvalues --- 0.33226 0.33375 0.33572 0.33945 0.34074 Eigenvalues --- 0.34164 0.34205 0.34221 0.34285 0.34419 Eigenvalues --- 0.34735 0.35090 0.36483 0.44063 0.51520 Eigenvalues --- 0.52490 0.582611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75453480D-03 EMin= 2.42537642D-03 Quartic linear search produced a step of -0.03608. Iteration 1 RMS(Cart)= 0.07661253 RMS(Int)= 0.00167189 Iteration 2 RMS(Cart)= 0.00261527 RMS(Int)= 0.00004911 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00004903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004903 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 0.00100 0.00012 0.00069 0.00081 2.05722 R2 2.04946 -0.00021 0.00010 -0.00246 -0.00236 2.04710 R3 2.05524 0.00118 0.00012 0.00111 0.00123 2.05647 R4 2.86604 0.00409 0.00022 0.00778 0.00801 2.87405 R5 2.91025 0.00597 0.00028 0.01480 0.01508 2.92533 R6 2.87352 0.00335 0.00024 0.00613 0.00637 2.87989 R7 2.71003 0.00495 0.00022 0.00606 0.00628 2.71631 R8 2.05918 0.00122 0.00011 0.00135 0.00146 2.06064 R9 2.06882 0.00076 0.00012 0.00015 0.00027 2.06909 R10 2.80817 0.00478 0.00022 0.00982 0.01004 2.81821 R11 2.80429 0.00373 0.00020 0.00609 0.00629 2.81058 R12 2.50733 0.00127 0.00016 -0.00061 -0.00045 2.50688 R13 1.81205 0.00369 0.00023 0.00226 0.00250 1.81455 R14 2.06144 0.00179 0.00012 0.00233 0.00246 2.06390 R15 2.05195 0.00114 0.00011 0.00108 0.00120 2.05315 R16 2.06765 0.00100 0.00014 0.00051 0.00066 2.06830 R17 2.05566 0.00118 0.00012 0.00111 0.00123 2.05688 R18 2.05559 0.00106 0.00012 0.00087 0.00099 2.05658 R19 2.05399 0.00118 0.00012 0.00117 0.00129 2.05528 R20 2.70031 0.00112 0.00057 -0.00479 -0.00421 2.69609 R21 1.82502 0.00333 0.00023 0.00129 0.00152 1.82655 R22 2.82397 0.01308 0.00000 0.00000 0.00000 2.82397 A1 1.87833 -0.00112 -0.00003 -0.00427 -0.00432 1.87401 A2 1.89896 -0.00035 -0.00003 -0.00289 -0.00292 1.89604 A3 1.90653 0.00020 0.00005 0.00022 0.00027 1.90680 A4 1.90624 -0.00100 -0.00004 -0.00428 -0.00432 1.90192 A5 1.95925 0.00223 0.00002 0.01168 0.01168 1.97094 A6 1.91340 -0.00004 0.00002 -0.00089 -0.00088 1.91252 A7 1.97357 0.00145 0.00002 0.01045 0.01033 1.98389 A8 1.92948 -0.00129 0.00001 -0.01335 -0.01331 1.91617 A9 1.94006 0.00008 -0.00010 0.00522 0.00501 1.94507 A10 1.90102 -0.00068 0.00005 -0.00962 -0.00953 1.89149 A11 1.94082 -0.00005 0.00001 0.00688 0.00680 1.94762 A12 1.76792 0.00029 0.00001 -0.00170 -0.00164 1.76628 A13 1.88187 -0.00175 0.00006 -0.00978 -0.00967 1.87220 A14 1.85993 -0.00118 -0.00010 -0.00100 -0.00121 1.85871 A15 2.04791 0.00531 0.00011 0.02545 0.02553 2.07344 A16 1.86544 0.00051 -0.00004 -0.00519 -0.00529 1.86016 A17 1.88887 -0.00160 -0.00010 -0.00926 -0.00931 1.87956 A18 1.91190 -0.00159 0.00007 -0.00263 -0.00270 1.90920 A19 2.14863 -0.00148 0.00002 -0.00658 -0.00670 2.14193 A20 2.04048 0.00256 0.00003 0.01001 0.00989 2.05036 A21 2.09209 -0.00111 -0.00004 -0.00531 -0.00549 2.08660 A22 1.94437 0.00109 0.00007 0.00456 0.00463 1.94900 A23 1.92298 0.00047 0.00001 0.00293 0.00293 1.92591 A24 1.93695 0.00017 0.00003 -0.00054 -0.00051 1.93644 A25 1.90409 -0.00050 -0.00003 -0.00075 -0.00080 1.90329 A26 1.86354 -0.00100 -0.00004 -0.00580 -0.00584 1.85770 A27 1.89009 -0.00032 -0.00004 -0.00079 -0.00084 1.88925 A28 1.93208 0.00022 0.00004 0.00008 0.00012 1.93220 A29 1.90951 0.00076 0.00002 0.00396 0.00398 1.91349 A30 1.92599 0.00037 0.00003 0.00127 0.00130 1.92729 A31 1.89592 -0.00045 -0.00003 -0.00140 -0.00143 1.89449 A32 1.90082 -0.00042 -0.00005 -0.00223 -0.00228 1.89855 A33 1.89896 -0.00052 -0.00003 -0.00178 -0.00182 1.89714 A34 1.91689 0.01065 -0.00017 0.03052 0.03035 1.94724 A35 1.74024 0.00610 -0.00004 0.03028 0.03023 1.77048 A36 1.93148 0.00527 0.00003 0.01418 0.01421 1.94570 A37 1.73146 0.00350 0.00007 0.01740 0.01746 1.74893 D1 -1.11154 0.00051 -0.00004 0.01490 0.01490 -1.09664 D2 1.02513 -0.00030 0.00004 -0.00006 -0.00004 1.02509 D3 2.97425 -0.00063 0.00001 -0.00675 -0.00677 2.96748 D4 0.97046 0.00064 -0.00003 0.01707 0.01707 0.98753 D5 3.10712 -0.00017 0.00005 0.00210 0.00214 3.10926 D6 -1.22694 -0.00049 0.00002 -0.00459 -0.00459 -1.23153 D7 3.09233 0.00083 -0.00005 0.01883 0.01882 3.11115 D8 -1.05419 0.00003 0.00003 0.00386 0.00388 -1.05031 D9 0.89493 -0.00030 0.00000 -0.00283 -0.00285 0.89209 D10 2.98838 -0.00111 -0.00084 -0.07491 -0.07577 2.91261 D11 0.99086 -0.00029 -0.00077 -0.06382 -0.06461 0.92625 D12 -1.15831 -0.00091 -0.00085 -0.07717 -0.07810 -1.23641 D13 0.83592 0.00005 -0.00090 -0.05786 -0.05873 0.77719 D14 -1.16160 0.00087 -0.00082 -0.04677 -0.04756 -1.20917 D15 2.97241 0.00025 -0.00091 -0.06012 -0.06105 2.91136 D16 -1.09782 0.00009 -0.00094 -0.05413 -0.05503 -1.15284 D17 -3.09534 0.00091 -0.00087 -0.04304 -0.04386 -3.13920 D18 1.03868 0.00030 -0.00095 -0.05639 -0.05735 0.98132 D19 3.02463 -0.00030 -0.00006 0.00499 0.00489 3.02953 D20 -1.16974 -0.00024 -0.00005 0.00583 0.00574 -1.16400 D21 0.91905 -0.00017 -0.00005 0.00690 0.00681 0.92586 D22 -1.08000 0.00019 0.00001 0.00247 0.00252 -1.07749 D23 1.00881 0.00025 0.00001 0.00331 0.00336 1.01217 D24 3.09760 0.00032 0.00001 0.00438 0.00444 3.10204 D25 0.96687 0.00000 0.00004 0.00555 0.00559 0.97247 D26 3.05568 0.00006 0.00005 0.00640 0.00644 3.06212 D27 -1.13871 0.00013 0.00005 0.00747 0.00751 -1.13120 D28 0.92604 0.00140 -0.00037 0.01246 0.01209 0.93813 D29 -1.28942 -0.00054 -0.00033 -0.01077 -0.01109 -1.30050 D30 2.97612 0.00011 -0.00040 -0.00164 -0.00204 2.97408 D31 -2.00722 0.00055 -0.00077 0.01259 0.01179 -1.99543 D32 1.20234 0.00101 -0.00095 0.04470 0.04383 1.24617 D33 0.12567 0.00070 -0.00070 0.01016 0.00938 0.13505 D34 -2.94796 0.00116 -0.00088 0.04227 0.04143 -2.90653 D35 2.15352 -0.00045 -0.00078 -0.00261 -0.00344 2.15008 D36 -0.92011 0.00000 -0.00095 0.02951 0.02861 -0.89150 D37 0.78635 -0.00016 -0.00010 0.00791 0.00772 0.79407 D38 2.90215 0.00026 -0.00009 0.01200 0.01184 2.91399 D39 -1.28770 0.00028 -0.00012 0.01258 0.01238 -1.27531 D40 -2.42514 -0.00049 0.00008 -0.02455 -0.02439 -2.44953 D41 -0.30933 -0.00008 0.00010 -0.02045 -0.02027 -0.32960 D42 1.78400 -0.00006 0.00007 -0.01988 -0.01973 1.76427 D43 -2.15664 -0.00027 -0.00027 -0.04180 -0.04214 -2.19879 D44 1.05060 0.00020 -0.00045 -0.01070 -0.01108 1.03952 D45 1.96111 0.00164 -0.00013 0.10244 0.10231 2.06342 D46 1.03813 0.00188 -0.00236 0.06308 0.06073 1.09886 Item Value Threshold Converged? Maximum Force 0.010652 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.297686 0.001800 NO RMS Displacement 0.077556 0.001200 NO Predicted change in Energy=-9.309102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416141 -1.079483 -1.089454 2 1 0 -1.672623 -0.727732 -2.087258 3 1 0 -0.473943 -1.608634 -1.165285 4 1 0 -2.185757 -1.773239 -0.756805 5 6 0 -1.354561 0.106968 -0.139917 6 6 0 -0.256925 1.136642 -0.502304 7 1 0 -0.452043 2.036761 0.081464 8 1 0 -0.416165 1.404391 -1.551966 9 6 0 1.172724 0.764782 -0.297602 10 1 0 0.391481 -0.724879 2.033916 11 6 0 2.046083 1.444849 0.695775 12 1 0 1.543348 1.567568 1.657558 13 1 0 2.961646 0.878938 0.843850 14 1 0 2.315551 2.449994 0.356658 15 6 0 -2.699107 0.824171 -0.122486 16 1 0 -2.708431 1.606080 0.634656 17 1 0 -2.882913 1.280239 -1.093364 18 1 0 -3.501451 0.121364 0.090109 19 8 0 -1.248141 -0.320056 1.228463 20 8 0 -0.153664 -1.216138 1.414644 21 1 0 1.530423 -1.628363 0.069213 22 8 0 1.695487 -0.133778 -1.121694 23 8 0 2.312088 -1.270188 -0.372329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088635 0.000000 3 H 1.083277 1.750102 0.000000 4 H 1.088238 1.768190 1.767557 0.000000 5 C 1.520881 2.142434 2.184070 2.146304 0.000000 6 C 2.568995 2.827043 2.832522 3.500367 1.548017 7 H 3.465763 3.719622 3.852761 4.269023 2.141879 8 H 2.717260 2.532030 3.038287 3.723046 2.134894 9 C 3.275754 3.677835 3.016205 4.234597 2.616248 10 H 3.626111 4.609188 3.429995 3.940728 2.909671 11 C 4.641798 5.127782 4.374681 5.511311 3.748690 12 H 4.828201 5.443759 4.703845 5.558450 3.709736 13 H 5.170889 5.713951 4.693390 6.007653 4.493704 14 H 5.336101 5.654750 5.154614 6.271943 4.382473 15 C 2.490969 2.705994 3.457937 2.722577 1.523971 16 H 3.443083 3.732076 4.308957 3.691768 2.163392 17 H 2.778440 2.546483 3.762167 3.150084 2.149764 18 H 2.679911 2.967576 3.706038 2.457201 2.159226 19 O 2.444932 3.367550 2.826631 2.632898 1.437407 20 O 2.807673 3.848258 2.629195 3.025715 2.368422 21 H 3.213411 3.964972 2.354114 3.809630 3.373164 22 O 3.252326 3.553767 2.623648 4.229070 3.213198 23 O 3.801359 4.371860 2.916384 4.542190 3.923632 6 7 8 9 10 6 C 0.000000 7 H 1.090445 0.000000 8 H 1.094914 1.751933 0.000000 9 C 1.491335 2.097973 2.122993 0.000000 10 H 3.212180 3.485722 4.247897 2.874962 0.000000 11 C 2.614236 2.639767 3.334162 1.487294 3.039086 12 H 2.844589 2.585692 3.763956 2.145805 2.593020 13 H 3.498248 3.684435 4.174403 2.125132 3.254878 14 H 3.013360 2.811773 3.492621 2.138702 4.073702 15 C 2.491215 2.561497 2.755339 3.876244 4.074477 16 H 2.742797 2.362794 3.174347 4.079247 4.123197 17 H 2.695512 2.803868 2.512085 4.164988 4.951973 18 H 3.450897 3.601070 3.723111 4.734155 4.432768 19 O 2.469824 2.739336 3.375898 3.060447 1.871095 20 O 3.036597 3.528137 3.966970 2.935155 0.960217 21 H 3.341631 4.166948 3.951585 2.447375 2.444080 22 O 2.410296 3.281877 2.647674 1.326582 3.465214 23 O 3.522720 4.333851 3.998535 2.333418 3.126677 11 12 13 14 15 11 C 0.000000 12 H 1.092167 0.000000 13 H 1.086480 1.774233 0.000000 14 H 1.094500 1.751375 1.767205 0.000000 15 C 4.855061 4.660431 5.742903 5.293361 0.000000 16 H 4.757639 4.373264 5.720339 5.101947 1.088454 17 H 5.246248 5.219379 6.170309 5.522220 1.088296 18 H 5.735292 5.477079 6.550852 6.271449 1.087607 19 O 3.774991 3.397007 4.394067 4.597077 2.289022 20 O 3.526543 3.269231 3.797408 4.544983 3.606231 21 H 3.178540 3.568890 2.989150 4.163177 4.892912 22 O 2.432730 3.262203 2.547963 3.040704 4.607445 23 O 2.929681 3.572711 2.553382 3.790935 5.436988 16 17 18 19 20 16 H 0.000000 17 H 1.767108 0.000000 18 H 1.769122 1.768104 0.000000 19 O 2.488987 3.259495 2.562832 0.000000 20 O 3.885888 4.468870 3.840700 1.426711 0.000000 21 H 5.361830 5.411939 5.327451 3.282673 2.194598 22 O 5.050383 4.791868 5.342447 3.771324 3.320222 23 O 5.873036 5.832033 5.995624 4.017527 3.045674 21 22 23 21 H 0.000000 22 O 1.918147 0.000000 23 O 0.966567 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400128 -1.126284 -1.067973 2 1 0 -1.643866 -0.807964 -2.080095 3 1 0 -0.455128 -1.653904 -1.113583 4 1 0 -2.171899 -1.811947 -0.723741 5 6 0 -1.355946 0.090460 -0.156566 6 6 0 -0.256942 1.112190 -0.536845 7 1 0 -0.463326 2.029927 0.014731 8 1 0 -0.402432 1.345259 -1.596726 9 6 0 1.170992 0.752756 -0.300434 10 1 0 0.362436 -0.663856 2.067024 11 6 0 2.028017 1.467987 0.682418 12 1 0 1.511470 1.619740 1.632670 13 1 0 2.943385 0.910755 0.861396 14 1 0 2.298699 2.462701 0.314717 15 6 0 -2.703091 0.802565 -0.180978 16 1 0 -2.725711 1.608485 0.550262 17 1 0 -2.874899 1.226302 -1.168560 18 1 0 -3.505878 0.103848 0.043115 19 8 0 -1.267170 -0.291710 1.226259 20 8 0 -0.172292 -1.177003 1.456482 21 1 0 1.531851 -1.625865 0.148552 22 8 0 1.708340 -0.169901 -1.087697 23 8 0 2.318359 -1.279076 -0.293481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8693171 0.9465684 0.8941914 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.2242325077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.2078720825 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.033749 0.002591 0.001751 Ang= -3.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.164969822 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 0.000787409 0.000448329 0.000272837 2 1 -0.000287345 0.000261870 -0.000732464 3 1 0.002442063 -0.000775141 0.000628808 4 1 -0.000348243 -0.000634904 0.000193971 5 6 0.000603704 -0.000140314 0.001111890 6 6 0.000372818 -0.000186631 0.000009971 7 1 0.000433934 0.000679485 0.000312139 8 1 -0.000260117 -0.000190527 -0.000700877 9 6 0.000125462 -0.001175375 -0.000719346 10 1 0.000609668 0.002126240 0.000940936 11 6 -0.000254226 -0.000296985 0.001125131 12 1 -0.000329877 -0.000045114 0.000461146 13 1 0.000592306 -0.000237594 0.000126126 14 1 0.000297205 0.000897001 -0.000370576 15 6 -0.000371589 0.000149265 0.000224535 16 1 -0.000256182 0.000515210 0.000523001 17 1 -0.000037414 0.000278175 -0.000613629 18 1 -0.000634141 -0.000365865 0.000160283 19 8 -0.000438262 0.000546364 0.001247116 20 8 0.000103925 -0.001665460 -0.004129377 21 1 -0.002296376 -0.000780966 -0.000015355 22 8 -0.006246232 0.008590441 -0.006251880 23 8 0.005391510 -0.007997503 0.006195615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008590441 RMS 0.002206839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011049213 RMS 0.002125131 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 5 DE= -4.38D-05 DEPred=-9.31D-04 R= 4.71D-02 Trust test= 4.71D-02 RLast= 2.50D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00282 0.00343 0.00443 0.00632 Eigenvalues --- 0.00793 0.00933 0.01085 0.02240 0.03257 Eigenvalues --- 0.04180 0.04493 0.05378 0.05432 0.05549 Eigenvalues --- 0.05661 0.05781 0.06384 0.07190 0.07306 Eigenvalues --- 0.07481 0.10264 0.13554 0.15014 0.15926 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16041 0.16125 Eigenvalues --- 0.17103 0.23135 0.24777 0.24958 0.26862 Eigenvalues --- 0.28664 0.29000 0.30401 0.30948 0.33106 Eigenvalues --- 0.33387 0.33489 0.33751 0.33982 0.34114 Eigenvalues --- 0.34163 0.34206 0.34221 0.34285 0.34427 Eigenvalues --- 0.35126 0.35566 0.37610 0.48472 0.51567 Eigenvalues --- 0.53246 0.592121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96328666D-04 EMin= 2.25157814D-03 Quartic linear search produced a step of -0.50017. Iteration 1 RMS(Cart)= 0.06039160 RMS(Int)= 0.00173292 Iteration 2 RMS(Cart)= 0.00179715 RMS(Int)= 0.00006242 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00006240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006240 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00082 -0.00041 -0.00003 -0.00044 2.05678 R2 2.04710 0.00246 0.00118 -0.00050 0.00068 2.04778 R3 2.05647 0.00071 -0.00061 0.00026 -0.00036 2.05611 R4 2.87405 0.00021 -0.00400 0.00420 0.00020 2.87425 R5 2.92533 -0.00207 -0.00754 0.00535 -0.00219 2.92314 R6 2.87989 0.00142 -0.00319 0.00392 0.00073 2.88062 R7 2.71631 -0.00213 -0.00314 -0.00063 -0.00377 2.71253 R8 2.06064 0.00065 -0.00073 0.00045 -0.00029 2.06036 R9 2.06909 0.00066 -0.00014 -0.00065 -0.00079 2.06830 R10 2.81821 -0.00227 -0.00502 0.00225 -0.00277 2.81544 R11 2.81058 0.00122 -0.00315 0.00384 0.00069 2.81127 R12 2.50688 -0.00107 0.00022 -0.00389 -0.00367 2.50321 R13 1.81455 0.00204 -0.00125 0.00029 -0.00096 1.81359 R14 2.06390 0.00055 -0.00123 0.00117 -0.00006 2.06383 R15 2.05315 0.00064 -0.00060 0.00020 -0.00040 2.05275 R16 2.06830 0.00101 -0.00033 -0.00023 -0.00056 2.06775 R17 2.05688 0.00074 -0.00061 0.00027 -0.00034 2.05654 R18 2.05658 0.00067 -0.00050 -0.00001 -0.00050 2.05608 R19 2.05528 0.00074 -0.00064 0.00032 -0.00032 2.05496 R20 2.69609 -0.00016 0.00211 -0.01085 -0.00874 2.68735 R21 1.82655 0.00214 -0.00076 0.00010 -0.00066 1.82589 R22 2.82397 0.01105 0.00000 0.00000 0.00000 2.82397 A1 1.87401 0.00057 0.00216 -0.00248 -0.00031 1.87370 A2 1.89604 -0.00008 0.00146 -0.00137 0.00009 1.89613 A3 1.90680 0.00025 -0.00013 0.00031 0.00018 1.90698 A4 1.90192 0.00028 0.00216 -0.00296 -0.00079 1.90112 A5 1.97094 -0.00144 -0.00584 0.00622 0.00039 1.97132 A6 1.91252 0.00045 0.00044 -0.00001 0.00043 1.91295 A7 1.98389 -0.00196 -0.00517 -0.00023 -0.00539 1.97851 A8 1.91617 0.00103 0.00666 -0.00249 0.00417 1.92034 A9 1.94507 -0.00004 -0.00251 -0.00233 -0.00486 1.94021 A10 1.89149 0.00171 0.00477 0.00179 0.00656 1.89805 A11 1.94762 -0.00082 -0.00340 -0.00447 -0.00790 1.93971 A12 1.76628 0.00049 0.00082 0.00883 0.00966 1.77594 A13 1.87220 0.00353 0.00484 0.00063 0.00542 1.87762 A14 1.85871 0.00262 0.00061 0.00174 0.00240 1.86111 A15 2.07344 -0.01027 -0.01277 -0.00262 -0.01538 2.05806 A16 1.86016 -0.00110 0.00264 0.00097 0.00362 1.86378 A17 1.87956 0.00278 0.00466 -0.00354 0.00109 1.88064 A18 1.90920 0.00311 0.00135 0.00317 0.00458 1.91378 A19 2.14193 0.00137 0.00335 -0.00223 0.00076 2.14269 A20 2.05036 -0.00366 -0.00494 0.00420 -0.00110 2.04926 A21 2.08660 0.00239 0.00275 0.00137 0.00376 2.09036 A22 1.94900 -0.00018 -0.00232 0.00227 -0.00004 1.94896 A23 1.92591 0.00018 -0.00147 0.00266 0.00119 1.92711 A24 1.93644 -0.00003 0.00026 -0.00080 -0.00055 1.93589 A25 1.90329 0.00000 0.00040 -0.00026 0.00014 1.90344 A26 1.85770 0.00012 0.00292 -0.00400 -0.00108 1.85663 A27 1.88925 -0.00008 0.00042 -0.00015 0.00027 1.88952 A28 1.93220 0.00032 -0.00006 0.00022 0.00016 1.93236 A29 1.91349 -0.00018 -0.00199 0.00261 0.00062 1.91411 A30 1.92729 0.00016 -0.00065 0.00097 0.00033 1.92761 A31 1.89449 -0.00006 0.00071 -0.00090 -0.00019 1.89430 A32 1.89855 -0.00023 0.00114 -0.00173 -0.00059 1.89796 A33 1.89714 -0.00001 0.00091 -0.00127 -0.00036 1.89679 A34 1.94724 -0.00803 -0.01518 0.00971 -0.00547 1.94176 A35 1.77048 -0.00213 -0.01512 0.02281 0.00769 1.77817 A36 1.94570 -0.00255 -0.00711 0.00209 -0.00502 1.94068 A37 1.74893 -0.00138 -0.00874 0.01129 0.00255 1.75148 D1 -1.09664 -0.00135 -0.00745 -0.00459 -0.01205 -1.10869 D2 1.02509 0.00027 0.00002 -0.00427 -0.00424 1.02085 D3 2.96748 0.00142 0.00339 0.00369 0.00708 2.97457 D4 0.98753 -0.00137 -0.00854 -0.00352 -0.01207 0.97546 D5 3.10926 0.00025 -0.00107 -0.00320 -0.00426 3.10499 D6 -1.23153 0.00139 0.00230 0.00476 0.00706 -1.22447 D7 3.11115 -0.00167 -0.00941 -0.00310 -0.01252 3.09863 D8 -1.05031 -0.00005 -0.00194 -0.00278 -0.00472 -1.05502 D9 0.89209 0.00109 0.00142 0.00518 0.00661 0.89870 D10 2.91261 0.00208 0.03790 -0.00872 0.02919 2.94179 D11 0.92625 0.00048 0.03232 -0.01094 0.02137 0.94762 D12 -1.23641 0.00147 0.03906 -0.01483 0.02424 -1.21217 D13 0.77719 0.00082 0.02937 -0.00667 0.02269 0.79988 D14 -1.20917 -0.00078 0.02379 -0.00890 0.01487 -1.19429 D15 2.91136 0.00021 0.03054 -0.01279 0.01775 2.92911 D16 -1.15284 -0.00029 0.02752 -0.01589 0.01165 -1.14120 D17 -3.13920 -0.00189 0.02194 -0.01811 0.00383 -3.13537 D18 0.98132 -0.00089 0.02869 -0.02200 0.00671 0.98803 D19 3.02953 0.00040 -0.00245 -0.00045 -0.00288 3.02665 D20 -1.16400 0.00041 -0.00287 0.00024 -0.00261 -1.16662 D21 0.92586 0.00038 -0.00341 0.00093 -0.00246 0.92341 D22 -1.07749 -0.00022 -0.00126 -0.00117 -0.00246 -1.07994 D23 1.01217 -0.00021 -0.00168 -0.00048 -0.00219 1.00998 D24 3.10204 -0.00024 -0.00222 0.00021 -0.00204 3.10000 D25 0.97247 -0.00024 -0.00280 -0.00128 -0.00407 0.96840 D26 3.06212 -0.00022 -0.00322 -0.00060 -0.00381 3.05832 D27 -1.13120 -0.00026 -0.00376 0.00010 -0.00365 -1.13485 D28 0.93813 -0.00095 -0.00604 0.01381 0.00779 0.94592 D29 -1.30050 0.00238 0.00555 0.01965 0.02516 -1.27534 D30 2.97408 0.00048 0.00102 0.01472 0.01575 2.98983 D31 -1.99543 0.00022 -0.00590 0.02773 0.02180 -1.97363 D32 1.24617 -0.00110 -0.02192 -0.01115 -0.03309 1.21308 D33 0.13505 -0.00005 -0.00469 0.02368 0.01900 0.15405 D34 -2.90653 -0.00137 -0.02072 -0.01520 -0.03589 -2.94242 D35 2.15008 0.00177 0.00172 0.02457 0.02628 2.17637 D36 -0.89150 0.00045 -0.01431 -0.01432 -0.02861 -0.92011 D37 0.79407 -0.00049 -0.00386 -0.02501 -0.02887 0.76520 D38 2.91399 -0.00049 -0.00592 -0.02196 -0.02789 2.88611 D39 -1.27531 -0.00050 -0.00619 -0.02093 -0.02712 -1.30244 D40 -2.44953 0.00052 0.01220 0.01480 0.02700 -2.42253 D41 -0.32960 0.00052 0.01014 0.01784 0.02798 -0.30163 D42 1.76427 0.00051 0.00987 0.01888 0.02874 1.79302 D43 -2.19879 0.00343 0.02108 0.04378 0.06491 -2.13388 D44 1.03952 0.00220 0.00554 0.00640 0.01190 1.05142 D45 2.06342 -0.00087 -0.05117 -0.05640 -0.10757 1.95584 D46 1.09886 0.00155 -0.03037 0.13265 0.10228 1.20113 Item Value Threshold Converged? Maximum Force 0.010272 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.289509 0.001800 NO RMS Displacement 0.060273 0.001200 NO Predicted change in Energy=-6.073821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375368 -1.076742 -1.079491 2 1 0 -1.639550 -0.737897 -2.079495 3 1 0 -0.419671 -1.582434 -1.151508 4 1 0 -2.126768 -1.788383 -0.743611 5 6 0 -1.345322 0.116624 -0.136954 6 6 0 -0.261192 1.158325 -0.500675 7 1 0 -0.452079 2.053059 0.092414 8 1 0 -0.427745 1.431430 -1.547384 9 6 0 1.165727 0.778154 -0.303004 10 1 0 0.484269 -0.610451 1.941302 11 6 0 2.038743 1.427158 0.711771 12 1 0 1.524167 1.549636 1.667264 13 1 0 2.939987 0.840908 0.866845 14 1 0 2.333528 2.430351 0.389298 15 6 0 -2.704219 0.807227 -0.125595 16 1 0 -2.731711 1.590431 0.629508 17 1 0 -2.894481 1.257230 -1.097761 18 1 0 -3.493247 0.089578 0.086389 19 8 0 -1.220228 -0.305115 1.229388 20 8 0 -0.094834 -1.156541 1.405140 21 1 0 1.377221 -1.682130 0.000117 22 8 0 1.668811 -0.143555 -1.110492 23 8 0 2.200929 -1.306607 -0.337620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088401 0.000000 3 H 1.083636 1.750002 0.000000 4 H 1.088049 1.767905 1.767194 0.000000 5 C 1.520987 2.142485 2.184708 2.146565 0.000000 6 C 2.563580 2.826341 2.821429 3.496066 1.546858 7 H 3.467201 3.730511 3.842552 4.273195 2.144825 8 H 2.721734 2.541179 3.039763 3.728260 2.135409 9 C 3.240483 3.650193 2.967461 4.197829 2.602030 10 H 3.577830 4.549028 3.365610 3.926041 2.862724 11 C 4.597204 5.099849 4.309669 5.459791 3.726892 12 H 4.780149 5.411110 4.640458 5.503092 3.680040 13 H 5.107630 5.669718 4.607997 5.931167 4.460501 14 H 5.311586 5.649609 5.104570 6.243031 4.377694 15 C 2.495016 2.708995 3.461523 2.729942 1.524357 16 H 3.445890 3.735321 4.310988 3.696998 2.163711 17 H 2.784863 2.553269 3.767130 3.160785 2.150355 18 H 2.684211 2.968494 3.711453 2.466354 2.159675 19 O 2.439344 3.363307 2.817996 2.629567 1.435410 20 O 2.796342 3.834592 2.612155 3.024089 2.358542 21 H 3.018077 3.783817 2.136586 3.583624 3.265967 22 O 3.184151 3.498208 2.536496 4.152888 3.178123 23 O 3.659660 4.255214 2.757905 4.373317 3.826454 6 7 8 9 10 6 C 0.000000 7 H 1.090294 0.000000 8 H 1.094498 1.753840 0.000000 9 C 1.489867 2.097388 2.124713 0.000000 10 H 3.106048 3.374821 4.143908 2.725714 0.000000 11 C 2.613809 2.641883 3.344752 1.487659 2.842531 12 H 2.835594 2.576652 3.762698 2.146071 2.412978 13 H 3.495484 3.684449 4.185551 2.126143 3.048188 14 H 3.023686 2.826676 3.517558 2.138410 3.882647 15 C 2.496465 2.582975 2.755621 3.874120 4.055654 16 H 2.750907 2.387303 3.173704 4.088935 4.111837 17 H 2.701945 2.831111 2.513422 4.164906 4.913256 18 H 3.454423 3.619944 3.723853 4.725653 4.444251 19 O 2.460594 2.728323 3.369581 3.035536 1.872261 20 O 3.003067 3.486030 3.940282 2.872249 0.959710 21 H 3.317133 4.160107 3.917514 2.487892 2.390410 22 O 2.406591 3.281809 2.658383 1.324642 3.306747 23 O 3.487768 4.302411 3.983755 2.327890 2.936842 11 12 13 14 15 11 C 0.000000 12 H 1.092134 0.000000 13 H 1.086267 1.774123 0.000000 14 H 1.094204 1.750405 1.766966 0.000000 15 C 4.856046 4.652393 5.730893 5.317757 0.000000 16 H 4.773955 4.380764 5.725929 5.140020 1.088276 17 H 5.257374 5.220663 6.170415 5.560543 1.088030 18 H 5.725655 5.459430 6.523810 6.286674 1.087438 19 O 3.726873 3.341188 4.330380 4.562642 2.296848 20 O 3.421755 3.164375 3.672833 4.449120 3.606720 21 H 3.257565 3.639407 3.091791 4.240104 4.782348 22 O 2.434056 3.256340 2.548513 3.052247 4.582292 23 O 2.932746 3.554673 2.570752 3.809311 5.345441 16 17 18 19 20 16 H 0.000000 17 H 1.766629 0.000000 18 H 1.768467 1.767525 0.000000 19 O 2.497505 3.264915 2.574654 0.000000 20 O 3.885946 4.464172 3.852418 1.422086 0.000000 21 H 5.290473 5.300246 5.183420 3.186537 2.101732 22 O 5.039732 4.773468 5.304122 3.721248 3.234963 23 O 5.801647 5.754501 5.878159 3.893946 2.886219 21 22 23 21 H 0.000000 22 O 1.919814 0.000000 23 O 0.966219 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362859 -1.183323 -0.989697 2 1 0 -1.628948 -0.927971 -2.013713 3 1 0 -0.401959 -1.683312 -1.020503 4 1 0 -2.107493 -1.873609 -0.598704 5 6 0 -1.346393 0.081600 -0.145246 6 6 0 -0.272363 1.102076 -0.590060 7 1 0 -0.473246 2.039219 -0.070301 8 1 0 -0.440087 1.289180 -1.655323 9 6 0 1.158047 0.753528 -0.361705 10 1 0 0.487324 -0.458741 1.985646 11 6 0 2.022865 1.490255 0.598739 12 1 0 1.505612 1.683198 1.541065 13 1 0 2.929788 0.927507 0.800683 14 1 0 2.307922 2.467534 0.197550 15 6 0 -2.712262 0.756931 -0.189928 16 1 0 -2.748871 1.597492 0.500333 17 1 0 -2.905607 1.126058 -1.195001 18 1 0 -3.494270 0.050397 0.078016 19 8 0 -1.219101 -0.228613 1.250450 20 8 0 -0.085374 -1.051733 1.494300 21 1 0 1.394094 -1.672477 0.136681 22 8 0 1.671713 -0.224385 -1.092808 23 8 0 2.214454 -1.316629 -0.229324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8856689 0.9729914 0.9190281 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.5785643027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.5619198425 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.026725 -0.006819 -0.001396 Ang= 3.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165386604 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 -0.000198549 0.000485457 -0.000114052 2 1 -0.000193240 0.000115092 -0.000952838 3 1 0.001313925 -0.000475358 -0.000068748 4 1 -0.000532517 -0.000641000 0.000255402 5 6 0.000894280 -0.000102694 -0.000023115 6 6 -0.000299206 0.000737442 0.000324465 7 1 -0.000272544 0.000837152 0.000181956 8 1 -0.000021081 -0.000074950 -0.000795596 9 6 -0.000069950 -0.000283147 -0.001314127 10 1 0.001481637 0.001992461 0.001258056 11 6 -0.000113660 -0.000402480 0.000262462 12 1 -0.000422123 0.000277689 0.000835481 13 1 0.000694873 -0.000430508 0.000064862 14 1 0.000287438 0.000895089 -0.000181587 15 6 0.000427523 -0.000325979 0.000583097 16 1 -0.000125480 0.000593293 0.000604380 17 1 0.000005199 0.000258462 -0.000784172 18 1 -0.000705946 -0.000538216 0.000231170 19 8 -0.002272081 0.001173936 0.002404348 20 8 -0.001733571 -0.003280424 -0.002298304 21 1 -0.001683856 0.000309881 0.001046336 22 8 -0.004430223 0.009074400 -0.006602489 23 8 0.007969150 -0.010195595 0.005083014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010195595 RMS 0.002396999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013102777 RMS 0.001578713 Search for a local minimum. Step number 6 out of a maximum of 115 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 4 5 6 DE= -4.17D-04 DEPred=-6.07D-04 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.2613D-01 6.1081D-01 Trust test= 6.86D-01 RLast= 2.04D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00327 0.00342 0.00386 0.00606 Eigenvalues --- 0.00793 0.00879 0.01299 0.01772 0.03727 Eigenvalues --- 0.04314 0.04904 0.05380 0.05542 0.05556 Eigenvalues --- 0.05656 0.05788 0.06492 0.07180 0.07305 Eigenvalues --- 0.07545 0.10122 0.13661 0.14307 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16036 0.16081 0.16271 Eigenvalues --- 0.18596 0.23648 0.24869 0.26210 0.26645 Eigenvalues --- 0.28487 0.29079 0.30831 0.31190 0.33204 Eigenvalues --- 0.33427 0.33452 0.33813 0.34013 0.34093 Eigenvalues --- 0.34174 0.34209 0.34224 0.34287 0.34438 Eigenvalues --- 0.34792 0.36826 0.38748 0.48442 0.51283 Eigenvalues --- 0.53921 0.588991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21281999D-04 EMin= 2.81482262D-03 Quartic linear search produced a step of -0.26221. Iteration 1 RMS(Cart)= 0.03328605 RMS(Int)= 0.00097163 Iteration 2 RMS(Cart)= 0.00107451 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00001499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00096 0.00012 0.00245 0.00257 2.05934 R2 2.04778 0.00138 -0.00018 0.00339 0.00322 2.05099 R3 2.05611 0.00087 0.00009 0.00245 0.00254 2.05866 R4 2.87425 0.00094 -0.00005 0.00579 0.00574 2.87999 R5 2.92314 0.00191 0.00057 0.00730 0.00787 2.93101 R6 2.88062 0.00036 -0.00019 0.00500 0.00481 2.88543 R7 2.71253 0.00111 0.00099 0.00232 0.00331 2.71585 R8 2.06036 0.00083 0.00007 0.00245 0.00252 2.06288 R9 2.06830 0.00075 0.00021 0.00179 0.00199 2.07030 R10 2.81544 0.00222 0.00073 0.00502 0.00575 2.82119 R11 2.81127 0.00108 -0.00018 0.00572 0.00554 2.81681 R12 2.50321 0.00156 0.00096 -0.00006 0.00090 2.50411 R13 1.81359 0.00273 0.00025 0.00480 0.00505 1.81864 R14 2.06383 0.00096 0.00002 0.00319 0.00321 2.06704 R15 2.05275 0.00082 0.00011 0.00227 0.00238 2.05513 R16 2.06775 0.00095 0.00015 0.00256 0.00271 2.07046 R17 2.05654 0.00085 0.00009 0.00244 0.00253 2.05907 R18 2.05608 0.00081 0.00013 0.00219 0.00232 2.05840 R19 2.05496 0.00091 0.00008 0.00253 0.00262 2.05758 R20 2.68735 0.00044 0.00229 -0.00193 0.00036 2.68771 R21 1.82589 0.00168 0.00017 0.00406 0.00423 1.83012 R22 2.82397 0.01310 0.00000 0.00000 0.00000 2.82397 A1 1.87370 -0.00006 0.00008 -0.00186 -0.00178 1.87192 A2 1.89613 -0.00011 -0.00002 -0.00081 -0.00084 1.89529 A3 1.90698 0.00032 -0.00005 0.00170 0.00166 1.90864 A4 1.90112 0.00006 0.00021 -0.00167 -0.00146 1.89967 A5 1.97132 -0.00033 -0.00010 0.00154 0.00144 1.97277 A6 1.91295 0.00012 -0.00011 0.00095 0.00083 1.91378 A7 1.97851 -0.00087 0.00141 -0.00481 -0.00338 1.97513 A8 1.92034 0.00087 -0.00109 0.00138 0.00028 1.92062 A9 1.94021 -0.00018 0.00127 -0.00294 -0.00164 1.93857 A10 1.89805 -0.00032 -0.00172 0.00218 0.00045 1.89850 A11 1.93971 0.00152 0.00207 0.00235 0.00445 1.94416 A12 1.77594 -0.00101 -0.00253 0.00283 0.00028 1.77622 A13 1.87762 -0.00096 -0.00142 0.00336 0.00194 1.87956 A14 1.86111 -0.00109 -0.00063 -0.00232 -0.00294 1.85817 A15 2.05806 0.00354 0.00403 -0.00045 0.00358 2.06164 A16 1.86378 0.00040 -0.00095 0.00036 -0.00058 1.86320 A17 1.88064 -0.00074 -0.00028 0.00060 0.00030 1.88094 A18 1.91378 -0.00134 -0.00120 -0.00140 -0.00259 1.91119 A19 2.14269 -0.00094 -0.00020 -0.00233 -0.00246 2.14024 A20 2.04926 0.00158 0.00029 0.00292 0.00328 2.05254 A21 2.09036 -0.00065 -0.00099 0.00061 -0.00031 2.09005 A22 1.94896 0.00013 0.00001 0.00203 0.00204 1.95099 A23 1.92711 -0.00006 -0.00031 0.00166 0.00134 1.92845 A24 1.93589 0.00010 0.00014 -0.00002 0.00012 1.93602 A25 1.90344 0.00003 -0.00004 0.00000 -0.00004 1.90340 A26 1.85663 -0.00016 0.00028 -0.00322 -0.00294 1.85369 A27 1.88952 -0.00005 -0.00007 -0.00069 -0.00076 1.88876 A28 1.93236 0.00016 -0.00004 0.00124 0.00120 1.93356 A29 1.91411 -0.00029 -0.00016 0.00057 0.00041 1.91451 A30 1.92761 0.00012 -0.00009 0.00124 0.00116 1.92877 A31 1.89430 0.00007 0.00005 -0.00057 -0.00052 1.89379 A32 1.89796 -0.00012 0.00015 -0.00173 -0.00157 1.89639 A33 1.89679 0.00007 0.00009 -0.00084 -0.00075 1.89604 A34 1.94176 -0.00210 0.00144 -0.00203 -0.00059 1.94117 A35 1.77817 -0.00079 -0.00202 0.00973 0.00771 1.78588 A36 1.94068 0.00172 0.00132 0.00357 0.00489 1.94557 A37 1.75148 -0.00112 -0.00067 0.00248 0.00181 1.75329 D1 -1.10869 0.00057 0.00316 -0.00868 -0.00552 -1.11420 D2 1.02085 0.00018 0.00111 -0.00820 -0.00709 1.01376 D3 2.97457 -0.00064 -0.00186 -0.00563 -0.00749 2.96707 D4 0.97546 0.00050 0.00317 -0.00887 -0.00570 0.96976 D5 3.10499 0.00011 0.00112 -0.00839 -0.00727 3.09772 D6 -1.22447 -0.00071 -0.00185 -0.00582 -0.00767 -1.23215 D7 3.09863 0.00044 0.00328 -0.00927 -0.00599 3.09264 D8 -1.05502 0.00005 0.00124 -0.00880 -0.00756 -1.06259 D9 0.89870 -0.00077 -0.00173 -0.00623 -0.00797 0.89073 D10 2.94179 -0.00031 -0.00765 0.04449 0.03684 2.97863 D11 0.94762 0.00021 -0.00560 0.04361 0.03801 0.98563 D12 -1.21217 0.00039 -0.00636 0.04774 0.04139 -1.17078 D13 0.79988 -0.00060 -0.00595 0.04440 0.03845 0.83833 D14 -1.19429 -0.00008 -0.00390 0.04352 0.03962 -1.15467 D15 2.92911 0.00011 -0.00465 0.04765 0.04300 2.97211 D16 -1.14120 -0.00001 -0.00305 0.03864 0.03557 -1.10563 D17 -3.13537 0.00051 -0.00100 0.03776 0.03674 -3.09863 D18 0.98803 0.00070 -0.00176 0.04188 0.04012 1.02815 D19 3.02665 0.00014 0.00075 -0.00063 0.00013 3.02678 D20 -1.16662 0.00014 0.00069 -0.00018 0.00050 -1.16611 D21 0.92341 0.00011 0.00064 -0.00009 0.00055 0.92396 D22 -1.07994 -0.00060 0.00064 -0.00426 -0.00362 -1.08356 D23 1.00998 -0.00060 0.00058 -0.00382 -0.00325 1.00673 D24 3.10000 -0.00062 0.00053 -0.00373 -0.00319 3.09680 D25 0.96840 0.00050 0.00107 0.00068 0.00174 0.97014 D26 3.05832 0.00050 0.00100 0.00112 0.00212 3.06043 D27 -1.13485 0.00047 0.00096 0.00121 0.00217 -1.13268 D28 0.94592 -0.00114 -0.00204 -0.02518 -0.02723 0.91869 D29 -1.27534 -0.00102 -0.00660 -0.01834 -0.02493 -1.30028 D30 2.98983 -0.00075 -0.00413 -0.02332 -0.02746 2.96238 D31 -1.97363 -0.00030 -0.00572 0.02546 0.01976 -1.95387 D32 1.21308 0.00012 0.00868 -0.00521 0.00346 1.21654 D33 0.15405 0.00030 -0.00498 0.03013 0.02516 0.17921 D34 -2.94242 0.00072 0.00941 -0.00054 0.00885 -2.93357 D35 2.17637 -0.00035 -0.00689 0.03015 0.02327 2.19964 D36 -0.92011 0.00008 0.00750 -0.00052 0.00696 -0.91315 D37 0.76520 0.00012 0.00757 -0.01972 -0.01213 0.75307 D38 2.88611 0.00021 0.00731 -0.01719 -0.00985 2.87625 D39 -1.30244 0.00017 0.00711 -0.01697 -0.00984 -1.31228 D40 -2.42253 -0.00025 -0.00708 0.01170 0.00460 -2.41793 D41 -0.30163 -0.00017 -0.00734 0.01423 0.00688 -0.29475 D42 1.79302 -0.00021 -0.00754 0.01445 0.00689 1.79991 D43 -2.13388 -0.00211 -0.01702 0.01489 -0.00212 -2.13600 D44 1.05142 -0.00170 -0.00312 -0.01474 -0.01787 1.03354 D45 1.95584 -0.00056 0.02821 -0.12446 -0.09626 1.85959 D46 1.20113 -0.00163 -0.02682 -0.02510 -0.05192 1.14921 Item Value Threshold Converged? Maximum Force 0.003538 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.125092 0.001800 NO RMS Displacement 0.033469 0.001200 NO Predicted change in Energy=-2.083108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358179 -1.083440 -1.052954 2 1 0 -1.614454 -0.761424 -2.062014 3 1 0 -0.395374 -1.581290 -1.108709 4 1 0 -2.106148 -1.800571 -0.716732 5 6 0 -1.351945 0.124381 -0.123555 6 6 0 -0.265304 1.169315 -0.488241 7 1 0 -0.445589 2.060180 0.116332 8 1 0 -0.445274 1.453497 -1.530876 9 6 0 1.166887 0.784388 -0.316651 10 1 0 0.486919 -0.586510 1.906935 11 6 0 2.047829 1.404390 0.713591 12 1 0 1.537576 1.506586 1.675707 13 1 0 2.948978 0.811251 0.850821 14 1 0 2.345580 2.416030 0.416349 15 6 0 -2.717319 0.807583 -0.144131 16 1 0 -2.763742 1.601390 0.600835 17 1 0 -2.894506 1.244265 -1.126166 18 1 0 -3.507260 0.087782 0.064229 19 8 0 -1.248126 -0.281916 1.251067 20 8 0 -0.141333 -1.153130 1.448212 21 1 0 1.396276 -1.659043 -0.019222 22 8 0 1.662135 -0.123482 -1.145165 23 8 0 2.209339 -1.299976 -0.403816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089758 0.000000 3 H 1.085337 1.751322 0.000000 4 H 1.089394 1.769569 1.768750 0.000000 5 C 1.524026 2.147367 2.189719 2.150842 0.000000 6 C 2.566745 2.832794 2.822716 3.501591 1.551023 7 H 3.475975 3.751385 3.842337 4.284490 2.150894 8 H 2.738221 2.560267 3.064416 3.743033 2.137558 9 C 3.225970 3.629281 2.943543 4.189849 2.611016 10 H 3.523105 4.494320 3.295775 3.883499 2.830136 11 C 4.572841 5.080064 4.266650 5.438118 3.727962 12 H 4.747549 5.389779 4.585220 5.471542 3.673848 13 H 5.076004 5.637626 4.555074 5.901960 4.463085 14 H 5.303110 5.649811 5.081063 6.235502 4.383473 15 C 2.499838 2.712263 3.468220 2.739319 1.526904 16 H 3.452381 3.740925 4.319856 3.706987 2.167825 17 H 2.789959 2.556782 3.772231 3.171778 2.153803 18 H 2.690430 2.970653 3.720944 2.477680 2.163790 19 O 2.441939 3.367585 2.825615 2.629591 1.437164 20 O 2.782338 3.826906 2.604938 2.994438 2.359675 21 H 2.997823 3.747428 2.098341 3.574007 3.277835 22 O 3.170539 3.461736 2.521880 4.146823 3.192147 23 O 3.632555 4.202506 2.713032 4.355679 3.845788 6 7 8 9 10 6 C 0.000000 7 H 1.091628 0.000000 8 H 1.095553 1.755380 0.000000 9 C 1.492911 2.101237 2.126291 0.000000 10 H 3.063597 3.328783 4.104772 2.699268 0.000000 11 C 2.617297 2.646491 3.354937 1.490591 2.797176 12 H 2.836687 2.582839 3.770501 2.151387 2.353380 13 H 3.500415 3.690851 4.195939 2.130624 3.021729 14 H 3.031385 2.829711 3.536526 2.142163 3.832977 15 C 2.502327 2.607220 2.739061 3.888104 4.051851 16 H 2.759523 2.412274 3.152992 4.118144 4.130326 17 H 2.706524 2.864737 2.491247 4.166739 4.897497 18 H 3.461967 3.642376 3.712856 4.741095 4.450135 19 O 2.469251 2.723437 3.375713 3.070347 1.879713 20 O 3.026379 3.491682 3.970120 2.929190 0.962385 21 H 3.313674 4.152525 3.919733 2.472132 2.384814 22 O 2.412031 3.286679 2.660227 1.325117 3.303156 23 O 3.496911 4.313914 3.987336 2.332141 2.969063 11 12 13 14 15 11 C 0.000000 12 H 1.093832 0.000000 13 H 1.087527 1.776508 0.000000 14 H 1.095638 1.750982 1.768663 0.000000 15 C 4.878371 4.680229 5.752987 5.341740 0.000000 16 H 4.816922 4.434599 5.772519 5.177146 1.089614 17 H 5.276081 5.250015 6.184035 5.586671 1.089257 18 H 5.745794 5.482722 6.544092 6.308761 1.088823 19 O 3.741101 3.337543 4.355559 4.570601 2.300459 20 O 3.445724 3.153503 3.710214 4.470837 3.607721 21 H 3.216544 3.593599 3.044702 4.206794 4.798073 22 O 2.436827 3.260361 2.552186 3.058520 4.587872 23 O 2.930577 3.557031 2.564851 3.807878 5.364811 16 17 18 19 20 16 H 0.000000 17 H 1.768381 0.000000 18 H 1.769682 1.769169 0.000000 19 O 2.503344 3.269715 2.578555 0.000000 20 O 3.896467 4.467090 3.845093 1.422277 0.000000 21 H 5.321714 5.297673 5.206057 3.240829 2.184846 22 O 5.060838 4.757528 5.313183 3.773149 3.322391 23 O 5.844552 5.748408 5.901225 3.966000 2.996203 21 22 23 21 H 0.000000 22 O 1.922596 0.000000 23 O 0.968459 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320649 -1.202176 -0.973790 2 1 0 -1.561052 -0.973259 -2.011757 3 1 0 -0.351813 -1.691340 -0.968097 4 1 0 -2.067344 -1.895941 -0.589189 5 6 0 -1.344685 0.082681 -0.154511 6 6 0 -0.262280 1.104540 -0.590257 7 1 0 -0.463311 2.042877 -0.069908 8 1 0 -0.425363 1.293742 -1.656954 9 6 0 1.170332 0.753512 -0.359642 10 1 0 0.462586 -0.424649 1.963520 11 6 0 2.025020 1.472299 0.627635 12 1 0 1.495538 1.652536 1.567652 13 1 0 2.929541 0.904447 0.832819 14 1 0 2.317786 2.457401 0.247789 15 6 0 -2.716480 0.744893 -0.259813 16 1 0 -2.785335 1.600516 0.411326 17 1 0 -2.879526 1.091355 -1.279548 18 1 0 -3.502681 0.036719 -0.003075 19 8 0 -1.262769 -0.199879 1.252219 20 8 0 -0.150886 -1.036956 1.545289 21 1 0 1.419526 -1.651350 0.156089 22 8 0 1.690685 -0.217653 -1.095854 23 8 0 2.235957 -1.317705 -0.243954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8706134 0.9606285 0.9146710 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.7213170491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.7046314881 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.003872 0.007011 -0.000177 Ang= 0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165401623 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 -0.000277791 0.000741134 -0.000241829 2 1 -0.000010031 0.000099619 -0.000050683 3 1 -0.000138185 0.000142998 0.000064053 4 1 0.000043670 0.000098133 0.000138562 5 6 0.000259129 -0.000827964 -0.000996698 6 6 -0.000318048 0.000018556 0.000225504 7 1 -0.000269036 -0.000048029 -0.000137148 8 1 0.000105637 -0.000405683 -0.000068204 9 6 -0.000465188 -0.000550050 0.000767954 10 1 -0.000542302 0.001059403 0.000715401 11 6 -0.000107410 -0.000125210 -0.000005846 12 1 -0.000065189 0.000071278 -0.000128301 13 1 -0.000068035 -0.000020308 -0.000121625 14 1 -0.000039514 -0.000029026 -0.000062820 15 6 0.000827667 -0.000122749 0.000492537 16 1 0.000094665 -0.000008340 0.000047616 17 1 0.000176213 -0.000074970 -0.000047377 18 1 0.000221462 -0.000118743 0.000081283 19 8 -0.000258149 0.001493565 0.000960077 20 8 0.001022197 -0.001643258 -0.001991027 21 1 -0.000213299 0.000187357 0.000036365 22 8 -0.005031935 0.010310974 -0.006639704 23 8 0.005053475 -0.010248686 0.006961912 ------------------------------------------------------------------- Cartesian Forces: Max 0.010310974 RMS 0.002324716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013164621 RMS 0.001406550 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.50D-05 DEPred=-2.08D-04 R= 7.21D-02 Trust test= 7.21D-02 RLast= 1.77D-01 DXMaxT set to 6.31D-02 ITU= -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00281 0.00329 0.00372 0.00538 0.00757 Eigenvalues --- 0.00794 0.00843 0.01620 0.01742 0.03787 Eigenvalues --- 0.04327 0.04823 0.05367 0.05531 0.05560 Eigenvalues --- 0.05647 0.05774 0.06396 0.07157 0.07297 Eigenvalues --- 0.07603 0.10179 0.13694 0.14306 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16029 0.16108 0.16385 Eigenvalues --- 0.18505 0.23268 0.24896 0.26054 0.27023 Eigenvalues --- 0.28992 0.29411 0.31087 0.31486 0.33315 Eigenvalues --- 0.33456 0.33687 0.33868 0.34084 0.34144 Eigenvalues --- 0.34204 0.34218 0.34270 0.34380 0.34477 Eigenvalues --- 0.35133 0.36132 0.39794 0.50770 0.51576 Eigenvalues --- 0.53130 0.604131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.41417889D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52943 0.47057 Iteration 1 RMS(Cart)= 0.02882310 RMS(Int)= 0.00139510 Iteration 2 RMS(Cart)= 0.00144191 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00008 -0.00121 0.00129 0.00008 2.05942 R2 2.05099 -0.00019 -0.00151 0.00172 0.00021 2.05120 R3 2.05866 -0.00005 -0.00120 0.00106 -0.00014 2.05852 R4 2.87999 -0.00080 -0.00270 0.00014 -0.00256 2.87743 R5 2.93101 -0.00175 -0.00370 -0.00071 -0.00441 2.92659 R6 2.88543 -0.00133 -0.00226 -0.00031 -0.00257 2.88286 R7 2.71585 -0.00054 -0.00156 0.00192 0.00036 2.71621 R8 2.06288 -0.00007 -0.00119 0.00093 -0.00025 2.06262 R9 2.07030 -0.00006 -0.00094 0.00128 0.00034 2.07063 R10 2.82119 -0.00070 -0.00271 0.00065 -0.00205 2.81914 R11 2.81681 -0.00043 -0.00261 0.00061 -0.00200 2.81481 R12 2.50411 -0.00047 -0.00042 0.00233 0.00191 2.50602 R13 1.81864 0.00061 -0.00238 0.00255 0.00017 1.81881 R14 2.06704 -0.00008 -0.00151 0.00090 -0.00061 2.06643 R15 2.05513 -0.00006 -0.00112 0.00100 -0.00011 2.05501 R16 2.07046 -0.00002 -0.00127 0.00142 0.00015 2.07060 R17 2.05907 0.00002 -0.00119 0.00110 -0.00009 2.05898 R18 2.05840 -0.00002 -0.00109 0.00111 0.00002 2.05841 R19 2.05758 -0.00007 -0.00123 0.00103 -0.00020 2.05738 R20 2.68771 0.00055 -0.00017 0.00648 0.00631 2.69402 R21 1.83012 0.00012 -0.00199 0.00223 0.00024 1.83036 R22 2.82397 0.01316 0.00000 0.00000 0.00000 2.82397 A1 1.87192 0.00008 0.00084 0.00071 0.00155 1.87347 A2 1.89529 0.00014 0.00039 0.00046 0.00086 1.89615 A3 1.90864 -0.00005 -0.00078 0.00051 -0.00026 1.90837 A4 1.89967 0.00011 0.00069 0.00092 0.00161 1.90127 A5 1.97277 -0.00007 -0.00068 -0.00268 -0.00336 1.96941 A6 1.91378 -0.00019 -0.00039 0.00018 -0.00021 1.91357 A7 1.97513 0.00000 0.00159 -0.00178 -0.00020 1.97493 A8 1.92062 -0.00020 -0.00013 0.00206 0.00193 1.92254 A9 1.93857 0.00036 0.00077 0.00120 0.00197 1.94054 A10 1.89850 0.00028 -0.00021 0.00051 0.00030 1.89880 A11 1.94416 -0.00055 -0.00209 0.00168 -0.00042 1.94374 A12 1.77622 0.00011 -0.00013 -0.00378 -0.00391 1.77231 A13 1.87956 0.00068 -0.00091 0.00138 0.00047 1.88003 A14 1.85817 0.00015 0.00138 -0.00120 0.00018 1.85835 A15 2.06164 -0.00184 -0.00168 -0.00173 -0.00341 2.05823 A16 1.86320 -0.00012 0.00027 0.00016 0.00043 1.86363 A17 1.88094 0.00025 -0.00014 0.00261 0.00247 1.88342 A18 1.91119 0.00100 0.00122 -0.00106 0.00015 1.91134 A19 2.14024 -0.00036 0.00116 0.00070 0.00182 2.14205 A20 2.05254 0.00059 -0.00154 -0.00102 -0.00260 2.04994 A21 2.09005 -0.00022 0.00014 0.00003 0.00014 2.09019 A22 1.95099 -0.00005 -0.00096 -0.00021 -0.00117 1.94983 A23 1.92845 -0.00012 -0.00063 -0.00074 -0.00138 1.92707 A24 1.93602 -0.00010 -0.00006 0.00033 0.00027 1.93629 A25 1.90340 0.00016 0.00002 0.00033 0.00035 1.90375 A26 1.85369 0.00004 0.00138 0.00067 0.00205 1.85574 A27 1.88876 0.00008 0.00036 -0.00032 0.00004 1.88880 A28 1.93356 -0.00005 -0.00056 0.00048 -0.00009 1.93347 A29 1.91451 -0.00020 -0.00019 -0.00123 -0.00142 1.91310 A30 1.92877 -0.00029 -0.00054 -0.00035 -0.00090 1.92787 A31 1.89379 0.00015 0.00024 0.00036 0.00060 1.89439 A32 1.89639 0.00016 0.00074 0.00025 0.00099 1.89738 A33 1.89604 0.00025 0.00035 0.00052 0.00087 1.89691 A34 1.94117 -0.00274 0.00028 -0.00574 -0.00546 1.93571 A35 1.78588 -0.00205 -0.00363 -0.01077 -0.01440 1.77147 A36 1.94557 -0.00170 -0.00230 0.00044 -0.00186 1.94371 A37 1.75329 -0.00043 -0.00085 -0.00526 -0.00612 1.74717 D1 -1.11420 -0.00023 0.00260 -0.00169 0.00091 -1.11330 D2 1.01376 -0.00001 0.00334 -0.00077 0.00256 1.01632 D3 2.96707 0.00021 0.00353 -0.00350 0.00002 2.96710 D4 0.96976 -0.00021 0.00268 -0.00216 0.00053 0.97029 D5 3.09772 0.00001 0.00342 -0.00124 0.00218 3.09991 D6 -1.23215 0.00023 0.00361 -0.00397 -0.00036 -1.23251 D7 3.09264 -0.00025 0.00282 -0.00267 0.00015 3.09278 D8 -1.06259 -0.00004 0.00356 -0.00175 0.00181 -1.06078 D9 0.89073 0.00019 0.00375 -0.00449 -0.00074 0.88999 D10 2.97863 -0.00033 -0.01734 -0.01117 -0.02850 2.95013 D11 0.98563 -0.00059 -0.01789 -0.01142 -0.02931 0.95632 D12 -1.17078 -0.00075 -0.01948 -0.00776 -0.02724 -1.19802 D13 0.83833 -0.00028 -0.01809 -0.01296 -0.03106 0.80727 D14 -1.15467 -0.00054 -0.01864 -0.01321 -0.03186 -1.18653 D15 2.97211 -0.00070 -0.02023 -0.00956 -0.02979 2.94231 D16 -1.10563 -0.00028 -0.01674 -0.00961 -0.02635 -1.13197 D17 -3.09863 -0.00054 -0.01729 -0.00986 -0.02715 -3.12578 D18 1.02815 -0.00070 -0.01888 -0.00620 -0.02508 1.00307 D19 3.02678 0.00011 -0.00006 0.00217 0.00211 3.02889 D20 -1.16611 0.00014 -0.00024 0.00213 0.00189 -1.16422 D21 0.92396 0.00013 -0.00026 0.00178 0.00152 0.92547 D22 -1.08356 0.00016 0.00170 0.00164 0.00334 -1.08022 D23 1.00673 0.00020 0.00153 0.00160 0.00313 1.00986 D24 3.09680 0.00019 0.00150 0.00125 0.00275 3.09955 D25 0.97014 -0.00028 -0.00082 0.00189 0.00107 0.97121 D26 3.06043 -0.00025 -0.00100 0.00185 0.00086 3.06129 D27 -1.13268 -0.00026 -0.00102 0.00150 0.00048 -1.13220 D28 0.91869 0.00031 0.01281 -0.00266 0.01015 0.92884 D29 -1.30028 0.00045 0.01173 -0.00254 0.00920 -1.29108 D30 2.96238 0.00030 0.01292 -0.00181 0.01111 2.97349 D31 -1.95387 -0.00027 -0.00930 -0.00786 -0.01715 -1.97102 D32 1.21654 -0.00045 -0.00163 0.00388 0.00226 1.21879 D33 0.17921 -0.00048 -0.01184 -0.00507 -0.01691 0.16230 D34 -2.93357 -0.00066 -0.00416 0.00666 0.00250 -2.93108 D35 2.19964 0.00005 -0.01095 -0.00401 -0.01496 2.18468 D36 -0.91315 -0.00013 -0.00328 0.00773 0.00445 -0.90870 D37 0.75307 -0.00017 0.00571 0.00668 0.01239 0.76546 D38 2.87625 -0.00009 0.00464 0.00644 0.01108 2.88733 D39 -1.31228 -0.00012 0.00463 0.00576 0.01040 -1.30188 D40 -2.41793 0.00003 -0.00217 -0.00532 -0.00749 -2.42542 D41 -0.29475 0.00011 -0.00324 -0.00556 -0.00880 -0.30355 D42 1.79991 0.00008 -0.00324 -0.00624 -0.00948 1.79043 D43 -2.13600 0.00000 0.00100 -0.01258 -0.01158 -2.14757 D44 1.03354 -0.00018 0.00841 -0.00121 0.00720 1.04074 D45 1.85959 0.00094 0.04530 0.07982 0.12511 1.98470 D46 1.14921 -0.00020 0.02443 -0.06133 -0.03690 1.11232 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.117922 0.001800 NO RMS Displacement 0.029095 0.001200 NO Predicted change in Energy=-1.738409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370782 -1.077010 -1.074912 2 1 0 -1.635213 -0.742836 -2.077940 3 1 0 -0.409510 -1.576499 -1.143214 4 1 0 -2.118585 -1.794040 -0.738337 5 6 0 -1.349362 0.119860 -0.133865 6 6 0 -0.263368 1.161972 -0.498627 7 1 0 -0.450269 2.058332 0.095482 8 1 0 -0.434239 1.435296 -1.545874 9 6 0 1.165619 0.776849 -0.310960 10 1 0 0.455780 -0.633635 1.969336 11 6 0 2.045505 1.417454 0.705966 12 1 0 1.535793 1.533738 1.666400 13 1 0 2.948046 0.828560 0.851587 14 1 0 2.340619 2.424265 0.390005 15 6 0 -2.710226 0.809287 -0.129268 16 1 0 -2.742282 1.596340 0.623509 17 1 0 -2.897296 1.255561 -1.105149 18 1 0 -3.500141 0.090716 0.082859 19 8 0 -1.234293 -0.298734 1.236363 20 8 0 -0.117784 -1.167853 1.410774 21 1 0 1.407017 -1.636340 0.038281 22 8 0 1.665053 -0.137859 -1.131012 23 8 0 2.216888 -1.303166 -0.375559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089800 0.000000 3 H 1.085448 1.752443 0.000000 4 H 1.089322 1.770089 1.769798 0.000000 5 C 1.522671 2.146016 2.186262 2.149443 0.000000 6 C 2.563496 2.829219 2.817103 3.498185 1.548687 7 H 3.470956 3.738234 3.840315 4.280106 2.149102 8 H 2.722242 2.543559 3.038693 3.730650 2.135788 9 C 3.233226 3.643669 2.951597 4.192627 2.605403 10 H 3.577758 4.556821 3.365365 3.912210 2.872237 11 C 4.589651 5.095554 4.290724 5.453380 3.730172 12 H 4.772732 5.409080 4.620790 5.496485 3.682950 13 H 5.098517 5.661951 4.586581 5.922554 4.465545 14 H 5.308428 5.650533 5.091176 6.241134 4.381858 15 C 2.499294 2.713312 3.466028 2.738306 1.525543 16 H 3.451441 3.741012 4.316252 3.706521 2.166525 17 H 2.787839 2.555928 3.769760 3.168755 2.151583 18 H 2.690388 2.973519 3.719524 2.476967 2.161867 19 O 2.442608 3.367873 2.824063 2.630086 1.437354 20 O 2.785119 3.828101 2.602873 3.002332 2.358156 21 H 3.044374 3.812074 2.167783 3.613568 3.272843 22 O 3.178277 3.486320 2.524608 4.148861 3.185501 23 O 3.662188 4.248618 2.749904 4.378230 3.847279 6 7 8 9 10 6 C 0.000000 7 H 1.091494 0.000000 8 H 1.095733 1.755699 0.000000 9 C 1.491825 2.102020 2.125585 0.000000 10 H 3.135637 3.402784 4.174843 2.773642 0.000000 11 C 2.616717 2.648076 3.349662 1.489535 2.886225 12 H 2.839459 2.586006 3.769538 2.149386 2.440431 13 H 3.499632 3.692233 4.189965 2.128670 3.098188 14 H 3.027176 2.830142 3.524986 2.141484 3.923984 15 C 2.499586 2.591917 2.752959 3.880237 4.063220 16 H 2.755518 2.396992 3.171628 4.100791 4.124516 17 H 2.704479 2.841460 2.508624 4.167394 4.925914 18 H 3.458673 3.629517 3.722959 4.732356 4.442161 19 O 2.467093 2.733508 3.374580 3.051338 1.872366 20 O 3.015806 3.499830 3.951999 2.897129 0.962474 21 H 3.302878 4.135624 3.915957 2.450250 2.374709 22 O 2.410037 3.286659 2.655928 1.326126 3.364564 23 O 3.499102 4.316859 3.987140 2.331480 3.008040 11 12 13 14 15 11 C 0.000000 12 H 1.093508 0.000000 13 H 1.087466 1.776416 0.000000 14 H 1.095715 1.752132 1.768700 0.000000 15 C 4.866669 4.666683 5.742691 5.328117 0.000000 16 H 4.791837 4.403801 5.746420 5.155178 1.089565 17 H 5.266652 5.235564 6.178930 5.571095 1.089266 18 H 5.736086 5.472709 6.535631 6.297163 1.088718 19 O 3.739478 3.349068 4.348656 4.572859 2.295874 20 O 3.443890 3.177774 3.701036 4.470908 3.605769 21 H 3.190474 3.566055 3.018604 4.181367 4.791749 22 O 2.436849 3.261358 2.551615 3.055219 4.587335 23 O 2.932718 3.561110 2.566073 3.807247 5.366523 16 17 18 19 20 16 H 0.000000 17 H 1.768733 0.000000 18 H 1.770185 1.769646 0.000000 19 O 2.498185 3.265592 2.572219 0.000000 20 O 3.892112 4.464133 3.845477 1.425615 0.000000 21 H 5.292390 5.310144 5.202395 3.193917 2.104337 22 O 5.050781 4.770463 5.310834 3.746539 3.271096 23 O 5.830835 5.764916 5.902328 3.939267 2.942786 21 22 23 21 H 0.000000 22 O 1.918144 0.000000 23 O 0.968587 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344746 -1.180891 -0.998670 2 1 0 -1.601569 -0.926453 -2.026759 3 1 0 -0.377344 -1.672737 -1.019094 4 1 0 -2.088359 -1.879265 -0.616652 5 6 0 -1.347018 0.083709 -0.150550 6 6 0 -0.268509 1.108079 -0.581729 7 1 0 -0.471888 2.044425 -0.058993 8 1 0 -0.430619 1.299613 -1.648343 9 6 0 1.162426 0.755085 -0.350728 10 1 0 0.442596 -0.487686 2.022129 11 6 0 2.023771 1.480889 0.623956 12 1 0 1.502078 1.663254 1.567534 13 1 0 2.931034 0.915339 0.822978 14 1 0 2.311337 2.464415 0.235916 15 6 0 -2.715335 0.755423 -0.212128 16 1 0 -2.764466 1.596572 0.478673 17 1 0 -2.896341 1.124593 -1.220815 18 1 0 -3.499642 0.045630 0.045484 19 8 0 -1.242728 -0.228971 1.248500 20 8 0 -0.118770 -1.069234 1.499610 21 1 0 1.426372 -1.621879 0.182283 22 8 0 1.681033 -0.212908 -1.094129 23 8 0 2.237125 -1.311335 -0.247138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8783084 0.9654117 0.9144534 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.2633503294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.2467305343 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007151 -0.003292 -0.000336 Ang= -0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165573938 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000016349 0.000134247 -0.000004061 2 1 -0.000020884 0.000034707 0.000012168 3 1 0.000113153 0.000017211 0.000032233 4 1 -0.000011881 -0.000037810 0.000008381 5 6 0.000050879 0.000013587 0.000063669 6 6 -0.000080068 0.000158927 0.000025543 7 1 0.000039430 0.000023058 -0.000078796 8 1 0.000009456 -0.000216052 0.000000656 9 6 0.000282730 -0.000197622 -0.000523085 10 1 -0.000186960 0.000288481 -0.000005381 11 6 -0.000112986 -0.000166304 0.000219045 12 1 -0.000066436 0.000003606 -0.000041640 13 1 0.000003315 -0.000015907 -0.000031116 14 1 -0.000004648 0.000016177 -0.000021364 15 6 0.000212609 -0.000118372 0.000119851 16 1 0.000007700 0.000005398 0.000020524 17 1 0.000049466 -0.000009597 -0.000019229 18 1 -0.000007866 -0.000037233 0.000013560 19 8 -0.000090216 0.000143277 0.000227717 20 8 0.000084637 -0.000288123 -0.000333483 21 1 -0.000226912 -0.000091080 -0.000078799 22 8 -0.004942704 0.010097449 -0.006009813 23 8 0.004881835 -0.009758027 0.006403420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097449 RMS 0.002166028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012596511 RMS 0.001238473 Search for a local minimum. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.72D-04 DEPred=-1.74D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0607D-01 4.9110D-01 Trust test= 9.91D-01 RLast= 1.64D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00282 0.00332 0.00413 0.00489 0.00786 Eigenvalues --- 0.00798 0.00913 0.01641 0.01855 0.03803 Eigenvalues --- 0.04411 0.04914 0.05389 0.05537 0.05655 Eigenvalues --- 0.05665 0.05793 0.06526 0.07178 0.07302 Eigenvalues --- 0.07664 0.10145 0.13728 0.13907 0.15966 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16041 0.16109 0.16338 Eigenvalues --- 0.18052 0.23439 0.24872 0.25505 0.27031 Eigenvalues --- 0.28978 0.29387 0.31347 0.31603 0.33348 Eigenvalues --- 0.33491 0.33656 0.33910 0.34084 0.34164 Eigenvalues --- 0.34204 0.34220 0.34273 0.34351 0.34475 Eigenvalues --- 0.35356 0.36010 0.40802 0.50858 0.51631 Eigenvalues --- 0.52675 0.606651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.06350033D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91707 0.02241 0.06052 Iteration 1 RMS(Cart)= 0.01322116 RMS(Int)= 0.00012625 Iteration 2 RMS(Cart)= 0.00015613 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00000 -0.00016 0.00034 0.00018 2.05960 R2 2.05120 0.00009 -0.00021 0.00066 0.00045 2.05165 R3 2.05852 0.00004 -0.00014 0.00040 0.00025 2.05877 R4 2.87743 -0.00015 -0.00014 -0.00012 -0.00025 2.87718 R5 2.92659 -0.00022 -0.00011 0.00004 -0.00007 2.92653 R6 2.88286 -0.00031 -0.00008 -0.00120 -0.00128 2.88158 R7 2.71621 -0.00016 -0.00023 -0.00001 -0.00024 2.71596 R8 2.06262 -0.00003 -0.00013 0.00019 0.00006 2.06269 R9 2.07063 -0.00006 -0.00015 0.00004 -0.00010 2.07053 R10 2.81914 -0.00016 -0.00018 0.00046 0.00029 2.81943 R11 2.81481 -0.00009 -0.00017 0.00013 -0.00004 2.81477 R12 2.50602 -0.00047 -0.00021 -0.00062 -0.00083 2.50518 R13 1.81881 0.00005 -0.00032 0.00077 0.00045 1.81927 R14 2.06643 -0.00001 -0.00014 0.00037 0.00023 2.06666 R15 2.05501 0.00001 -0.00013 0.00029 0.00015 2.05517 R16 2.07060 0.00002 -0.00018 0.00035 0.00017 2.07078 R17 2.05898 0.00002 -0.00015 0.00035 0.00020 2.05918 R18 2.05841 0.00000 -0.00014 0.00027 0.00013 2.05854 R19 2.05738 0.00003 -0.00014 0.00040 0.00026 2.05764 R20 2.69402 -0.00012 -0.00055 -0.00072 -0.00127 2.69276 R21 1.83036 0.00019 -0.00028 0.00074 0.00046 1.83083 R22 2.82397 0.01260 0.00000 0.00000 0.00000 2.82397 A1 1.87347 0.00006 -0.00002 0.00000 -0.00002 1.87345 A2 1.89615 0.00001 -0.00002 0.00018 0.00016 1.89631 A3 1.90837 -0.00004 -0.00008 -0.00004 -0.00011 1.90826 A4 1.90127 0.00003 -0.00005 0.00021 0.00016 1.90144 A5 1.96941 -0.00011 0.00019 -0.00071 -0.00052 1.96889 A6 1.91357 0.00005 -0.00003 0.00038 0.00035 1.91391 A7 1.97493 -0.00020 0.00022 -0.00173 -0.00151 1.97342 A8 1.92254 0.00008 -0.00018 0.00056 0.00038 1.92293 A9 1.94054 0.00008 -0.00006 0.00066 0.00059 1.94113 A10 1.89880 0.00015 -0.00005 0.00040 0.00035 1.89915 A11 1.94374 0.00001 -0.00023 0.00172 0.00148 1.94522 A12 1.77231 -0.00009 0.00031 -0.00155 -0.00124 1.77107 A13 1.88003 0.00019 -0.00016 0.00060 0.00044 1.88047 A14 1.85835 0.00016 0.00016 -0.00065 -0.00048 1.85787 A15 2.05823 -0.00065 0.00007 -0.00080 -0.00073 2.05749 A16 1.86363 -0.00004 0.00000 0.00086 0.00086 1.86449 A17 1.88342 0.00018 -0.00022 0.00081 0.00059 1.88401 A18 1.91134 0.00019 0.00014 -0.00065 -0.00051 1.91083 A19 2.14205 -0.00014 0.00000 -0.00127 -0.00128 2.14078 A20 2.04994 0.00000 0.00002 0.00136 0.00138 2.05132 A21 2.09019 0.00014 0.00001 0.00017 0.00017 2.09036 A22 1.94983 -0.00009 -0.00003 -0.00038 -0.00041 1.94942 A23 1.92707 -0.00002 0.00003 -0.00002 0.00001 1.92708 A24 1.93629 -0.00001 -0.00003 -0.00014 -0.00017 1.93612 A25 1.90375 0.00007 -0.00003 0.00070 0.00067 1.90442 A26 1.85574 0.00003 0.00001 -0.00026 -0.00025 1.85549 A27 1.88880 0.00002 0.00004 0.00012 0.00017 1.88897 A28 1.93347 0.00000 -0.00007 0.00011 0.00004 1.93351 A29 1.91310 -0.00007 0.00009 -0.00069 -0.00060 1.91250 A30 1.92787 -0.00002 0.00000 -0.00010 -0.00010 1.92778 A31 1.89439 0.00003 -0.00002 0.00030 0.00028 1.89467 A32 1.89738 0.00001 0.00001 0.00006 0.00007 1.89745 A33 1.89691 0.00004 -0.00003 0.00035 0.00032 1.89723 A34 1.93571 -0.00059 0.00049 -0.00293 -0.00244 1.93327 A35 1.77147 -0.00062 0.00073 -0.00411 -0.00339 1.76809 A36 1.94371 0.00011 -0.00014 0.00140 0.00126 1.94497 A37 1.74717 -0.00016 0.00040 -0.00168 -0.00129 1.74589 D1 -1.11330 -0.00006 0.00026 -0.00381 -0.00355 -1.11685 D2 1.01632 0.00005 0.00022 -0.00409 -0.00388 1.01245 D3 2.96710 0.00002 0.00045 -0.00528 -0.00483 2.96227 D4 0.97029 -0.00008 0.00030 -0.00429 -0.00399 0.96630 D5 3.09991 0.00003 0.00026 -0.00457 -0.00431 3.09559 D6 -1.23251 0.00000 0.00049 -0.00576 -0.00527 -1.23777 D7 3.09278 -0.00008 0.00035 -0.00423 -0.00388 3.08890 D8 -1.06078 0.00003 0.00031 -0.00452 -0.00421 -1.06499 D9 0.88999 0.00001 0.00054 -0.00571 -0.00516 0.88483 D10 2.95013 0.00008 0.00013 -0.01328 -0.01314 2.93698 D11 0.95632 -0.00004 0.00013 -0.01423 -0.01410 0.94222 D12 -1.19802 0.00003 -0.00025 -0.01227 -0.01251 -1.21053 D13 0.80727 0.00001 0.00025 -0.01311 -0.01286 0.79441 D14 -1.18653 -0.00011 0.00024 -0.01407 -0.01382 -1.20035 D15 2.94231 -0.00004 -0.00013 -0.01210 -0.01223 2.93009 D16 -1.13197 0.00004 0.00003 -0.01237 -0.01234 -1.14431 D17 -3.12578 -0.00009 0.00003 -0.01333 -0.01330 -3.13908 D18 1.00307 -0.00002 -0.00035 -0.01136 -0.01171 0.99136 D19 3.02889 0.00006 -0.00018 0.00082 0.00064 3.02953 D20 -1.16422 0.00006 -0.00019 0.00081 0.00063 -1.16359 D21 0.92547 0.00005 -0.00016 0.00074 0.00059 0.92606 D22 -1.08022 -0.00004 -0.00006 -0.00071 -0.00077 -1.08099 D23 1.00986 -0.00004 -0.00006 -0.00072 -0.00078 1.00908 D24 3.09955 -0.00005 -0.00003 -0.00079 -0.00082 3.09873 D25 0.97121 -0.00002 -0.00019 0.00064 0.00044 0.97166 D26 3.06129 -0.00002 -0.00020 0.00063 0.00043 3.06172 D27 -1.13220 -0.00002 -0.00017 0.00056 0.00039 -1.13181 D28 0.92884 -0.00003 0.00081 -0.00493 -0.00413 0.92471 D29 -1.29108 0.00018 0.00075 -0.00449 -0.00375 -1.29483 D30 2.97349 0.00005 0.00074 -0.00484 -0.00410 2.96938 D31 -1.97102 0.00015 0.00023 0.01868 0.01891 -1.95211 D32 1.21879 0.00004 -0.00040 0.01222 0.01183 1.23062 D33 0.16230 0.00010 -0.00012 0.01959 0.01947 0.18177 D34 -2.93108 -0.00002 -0.00074 0.01313 0.01238 -2.91869 D35 2.18468 0.00026 -0.00017 0.02071 0.02054 2.20522 D36 -0.90870 0.00014 -0.00079 0.01425 0.01346 -0.89524 D37 0.76546 -0.00008 -0.00029 -0.00523 -0.00553 0.75994 D38 2.88733 -0.00006 -0.00032 -0.00462 -0.00494 2.88239 D39 -1.30188 -0.00005 -0.00027 -0.00457 -0.00484 -1.30671 D40 -2.42542 0.00004 0.00034 0.00140 0.00174 -2.42367 D41 -0.30355 0.00005 0.00031 0.00201 0.00233 -0.30122 D42 1.79043 0.00006 0.00037 0.00206 0.00243 1.79286 D43 -2.14757 0.00019 0.00109 -0.00204 -0.00095 -2.14853 D44 1.04074 0.00009 0.00048 -0.00826 -0.00778 1.03296 D45 1.98470 -0.00007 -0.00455 -0.01462 -0.01917 1.96553 D46 1.11232 0.00028 0.00620 0.02269 0.02889 1.14121 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.049033 0.001800 NO RMS Displacement 0.013232 0.001200 NO Predicted change in Energy=-1.513519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375043 -1.077393 -1.072066 2 1 0 -1.647835 -0.745601 -2.073750 3 1 0 -0.413213 -1.575391 -1.146870 4 1 0 -2.119081 -1.795012 -0.728055 5 6 0 -1.347581 0.121478 -0.133942 6 6 0 -0.261782 1.160284 -0.508433 7 1 0 -0.451164 2.063991 0.073700 8 1 0 -0.429633 1.419221 -1.559759 9 6 0 1.166956 0.777983 -0.312101 10 1 0 0.470962 -0.626008 1.943389 11 6 0 2.035717 1.415910 0.715982 12 1 0 1.515118 1.529679 1.670997 13 1 0 2.936896 0.826807 0.869587 14 1 0 2.333735 2.423802 0.405931 15 6 0 -2.706763 0.812671 -0.123907 16 1 0 -2.733625 1.601906 0.626940 17 1 0 -2.897848 1.256386 -1.100253 18 1 0 -3.496634 0.095703 0.094414 19 8 0 -1.227643 -0.293340 1.236881 20 8 0 -0.114993 -1.167588 1.404719 21 1 0 1.410115 -1.650263 0.018432 22 8 0 1.674375 -0.135892 -1.127453 23 8 0 2.225932 -1.299077 -0.368537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089896 0.000000 3 H 1.085687 1.752698 0.000000 4 H 1.089456 1.770376 1.770205 0.000000 5 C 1.522538 2.145888 2.185963 2.149678 0.000000 6 C 2.562075 2.829092 2.813264 3.497366 1.548652 7 H 3.469096 3.733279 3.838794 4.279797 2.149427 8 H 2.713802 2.536662 3.022987 3.725219 2.135350 9 C 3.237549 3.653459 2.955020 4.194206 2.604926 10 H 3.564330 4.543238 3.351536 3.900193 2.860269 11 C 4.587696 5.101303 4.291312 5.445880 3.720838 12 H 4.761748 5.404100 4.615224 5.478725 3.665499 13 H 5.097922 5.670579 4.589105 5.915176 4.456603 14 H 5.310168 5.660993 5.094160 6.237940 4.375415 15 C 2.498965 2.711351 3.465497 2.740506 1.524868 16 H 3.451233 3.739446 4.315778 3.708467 2.166040 17 H 2.786800 2.553073 3.767565 3.171126 2.150605 18 H 2.690349 2.970990 3.720326 2.479699 2.161304 19 O 2.442888 3.367697 2.826521 2.628812 1.437225 20 O 2.780346 3.824582 2.601124 2.993118 2.355513 21 H 3.045402 3.814014 2.165193 3.610183 3.281337 22 O 3.191933 3.507749 2.535854 4.159628 3.191476 23 O 3.675748 4.268508 2.765364 4.387978 3.852663 6 7 8 9 10 6 C 0.000000 7 H 1.091527 0.000000 8 H 1.095678 1.756241 0.000000 9 C 1.491976 2.102611 2.125308 0.000000 10 H 3.120766 3.403255 4.155247 2.746422 0.000000 11 C 2.615920 2.648984 3.355140 1.489514 2.850336 12 H 2.836148 2.589037 3.772538 2.149172 2.410693 13 H 3.498812 3.693645 4.193590 2.128722 3.056886 14 H 3.028077 2.827633 3.536853 2.141417 3.890378 15 C 2.499326 2.587001 2.759509 3.878443 4.054805 16 H 2.755742 2.393580 3.181730 4.095752 4.118983 17 H 2.703393 2.831369 2.515898 4.168055 4.914880 18 H 3.458471 3.626220 3.727530 4.730732 4.436371 19 O 2.468205 2.740971 3.375038 3.046504 1.869513 20 O 3.016734 3.511086 3.946987 2.894151 0.962714 21 H 3.312401 4.154889 3.911150 2.462673 2.374145 22 O 2.410800 3.286361 2.651813 1.325684 3.334439 23 O 3.500964 4.321186 3.982485 2.332122 2.979588 11 12 13 14 15 11 C 0.000000 12 H 1.093628 0.000000 13 H 1.087547 1.777003 0.000000 14 H 1.095807 1.752136 1.768947 0.000000 15 C 4.853909 4.643281 5.730455 5.318185 0.000000 16 H 4.773799 4.375739 5.728392 5.138337 1.089672 17 H 5.259679 5.218120 6.173253 5.567847 1.089334 18 H 5.721556 5.446058 6.521174 6.285721 1.088854 19 O 3.720537 3.321836 4.328166 4.555958 2.294080 20 O 3.431381 3.162817 3.684834 4.460037 3.602137 21 H 3.206146 3.585252 3.031733 4.195383 4.799478 22 O 2.436577 3.260493 2.551259 3.055824 4.593609 23 O 2.929764 3.559047 2.560821 3.804110 5.371295 16 17 18 19 20 16 H 0.000000 17 H 1.769053 0.000000 18 H 1.770428 1.770016 0.000000 19 O 2.496392 3.263960 2.570001 0.000000 20 O 3.890022 4.460361 3.840351 1.424945 0.000000 21 H 5.302592 5.315883 5.208681 3.206809 2.116772 22 O 5.052554 4.779581 5.318451 3.746542 3.267741 23 O 5.831286 5.772255 5.908257 3.939042 2.939669 21 22 23 21 H 0.000000 22 O 1.917344 0.000000 23 O 0.968831 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349787 -1.189754 -0.989550 2 1 0 -1.616554 -0.943111 -2.017107 3 1 0 -0.380835 -1.678820 -1.015269 4 1 0 -2.087919 -1.887697 -0.595909 5 6 0 -1.347596 0.080713 -0.150485 6 6 0 -0.271619 1.101053 -0.597141 7 1 0 -0.478735 2.045809 -0.091206 8 1 0 -0.432001 1.272553 -1.667363 9 6 0 1.159880 0.755479 -0.357598 10 1 0 0.459053 -0.472696 1.996815 11 6 0 2.009634 1.485686 0.623915 12 1 0 1.477796 1.668433 1.561878 13 1 0 2.916779 0.923287 0.832614 14 1 0 2.297676 2.469504 0.236712 15 6 0 -2.715694 0.751656 -0.208494 16 1 0 -2.760558 1.598085 0.476292 17 1 0 -2.902483 1.113011 -1.219028 18 1 0 -3.498367 0.043656 0.059393 19 8 0 -1.236380 -0.221207 1.250262 20 8 0 -0.114226 -1.063745 1.497986 21 1 0 1.431225 -1.634875 0.169033 22 8 0 1.687520 -0.213712 -1.092243 23 8 0 2.246338 -1.304604 -0.237347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8816992 0.9657107 0.9147498 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.4318488544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.4152035738 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002454 -0.000217 -0.001205 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165587160 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 0.000064193 -0.000000025 -0.000019969 2 1 -0.000023870 0.000009446 0.000080388 3 1 0.000012527 0.000047905 0.000021051 4 1 0.000083396 -0.000002735 -0.000040476 5 6 -0.000444743 0.000076493 0.000308365 6 6 0.000059262 0.000045485 -0.000144802 7 1 0.000154234 -0.000024908 -0.000073852 8 1 0.000001823 -0.000129256 0.000078236 9 6 0.000116069 0.000002217 -0.000155217 10 1 0.000096424 -0.000365215 -0.000002848 11 6 -0.000010204 -0.000088138 0.000157283 12 1 -0.000006917 0.000035256 -0.000054334 13 1 -0.000037996 0.000045473 0.000002735 14 1 -0.000018772 -0.000054930 0.000027138 15 6 -0.000104602 0.000057977 -0.000197121 16 1 0.000008054 -0.000055746 -0.000035791 17 1 -0.000062024 0.000054570 0.000034274 18 1 0.000034273 0.000035325 -0.000029395 19 8 -0.000043087 0.000003966 -0.000400283 20 8 0.000353919 0.000152168 0.000399494 21 1 0.000282661 0.000062896 -0.000052399 22 8 -0.004886958 0.010143424 -0.006487380 23 8 0.004372340 -0.010051649 0.006584902 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143424 RMS 0.002198889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012810329 RMS 0.001257145 Search for a local minimum. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.32D-05 DEPred=-1.51D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 1.7838D-01 2.0684D-01 Trust test= 8.74D-01 RLast= 6.89D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00213 0.00286 0.00379 0.00557 0.00776 Eigenvalues --- 0.00796 0.00907 0.01624 0.01863 0.03822 Eigenvalues --- 0.04436 0.04911 0.05394 0.05539 0.05662 Eigenvalues --- 0.05725 0.05814 0.06728 0.07189 0.07303 Eigenvalues --- 0.07678 0.10160 0.13588 0.15281 0.15959 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16011 0.16029 0.16074 0.16195 0.16994 Eigenvalues --- 0.17973 0.23968 0.24936 0.26015 0.27007 Eigenvalues --- 0.29104 0.29458 0.31309 0.32406 0.33353 Eigenvalues --- 0.33487 0.33814 0.34041 0.34161 0.34204 Eigenvalues --- 0.34223 0.34264 0.34310 0.34464 0.35022 Eigenvalues --- 0.35547 0.39215 0.41536 0.51143 0.52373 Eigenvalues --- 0.55461 0.597811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.11722310D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92934 0.12650 -0.04460 -0.01125 Iteration 1 RMS(Cart)= 0.01213571 RMS(Int)= 0.00006178 Iteration 2 RMS(Cart)= 0.00008873 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 -0.00007 0.00002 0.00022 0.00024 2.05984 R2 2.05165 -0.00001 0.00002 0.00065 0.00067 2.05232 R3 2.05877 -0.00007 0.00000 0.00029 0.00029 2.05906 R4 2.87718 -0.00007 -0.00006 0.00024 0.00018 2.87736 R5 2.92653 0.00004 -0.00015 0.00088 0.00073 2.92726 R6 2.88158 0.00015 0.00000 -0.00004 -0.00004 2.88155 R7 2.71596 0.00009 0.00007 0.00028 0.00035 2.71632 R8 2.06269 -0.00009 0.00001 0.00006 0.00007 2.06276 R9 2.07053 -0.00011 0.00005 -0.00023 -0.00018 2.07035 R10 2.81943 -0.00020 -0.00007 0.00018 0.00011 2.81953 R11 2.81477 0.00002 -0.00005 0.00070 0.00066 2.81543 R12 2.50518 -0.00022 0.00018 -0.00122 -0.00104 2.50414 R13 1.81927 -0.00015 0.00003 0.00063 0.00067 1.81993 R14 2.06666 -0.00004 -0.00001 0.00043 0.00042 2.06708 R15 2.05517 -0.00006 0.00001 0.00021 0.00022 2.05539 R16 2.07078 -0.00006 0.00003 0.00022 0.00025 2.07102 R17 2.05918 -0.00006 0.00001 0.00025 0.00026 2.05944 R18 2.05854 0.00000 0.00002 0.00033 0.00035 2.05890 R19 2.05764 -0.00005 0.00000 0.00033 0.00033 2.05797 R20 2.69276 0.00053 0.00045 -0.00010 0.00035 2.69310 R21 1.83083 -0.00028 0.00003 0.00033 0.00036 1.83118 R22 2.82397 0.01281 0.00000 0.00000 0.00000 2.82397 A1 1.87345 0.00005 0.00007 -0.00008 -0.00001 1.87344 A2 1.89631 -0.00001 0.00003 0.00006 0.00009 1.89640 A3 1.90826 -0.00005 0.00001 -0.00027 -0.00025 1.90800 A4 1.90144 -0.00001 0.00006 -0.00013 -0.00007 1.90137 A5 1.96889 -0.00008 -0.00013 -0.00058 -0.00072 1.96817 A6 1.91391 0.00009 -0.00003 0.00099 0.00096 1.91488 A7 1.97342 -0.00015 0.00006 -0.00358 -0.00353 1.96989 A8 1.92293 0.00004 0.00008 0.00079 0.00088 1.92381 A9 1.94113 -0.00002 0.00005 -0.00032 -0.00028 1.94086 A10 1.89915 0.00005 0.00000 0.00126 0.00125 1.90040 A11 1.94522 0.00002 -0.00008 0.00105 0.00096 1.94619 A12 1.77107 0.00009 -0.00013 0.00144 0.00131 1.77237 A13 1.88047 0.00019 0.00002 0.00209 0.00211 1.88258 A14 1.85787 0.00003 0.00001 -0.00070 -0.00070 1.85717 A15 2.05749 -0.00026 -0.00010 -0.00231 -0.00241 2.05508 A16 1.86449 -0.00001 -0.00004 0.00148 0.00143 1.86593 A17 1.88401 -0.00002 0.00010 0.00013 0.00023 1.88424 A18 1.91083 0.00009 0.00002 -0.00029 -0.00028 1.91055 A19 2.14078 0.00000 0.00016 -0.00136 -0.00122 2.13955 A20 2.05132 -0.00024 -0.00021 0.00070 0.00047 2.05179 A21 2.09036 0.00024 -0.00001 0.00121 0.00117 2.09153 A22 1.94942 -0.00003 -0.00001 -0.00025 -0.00026 1.94915 A23 1.92708 0.00004 -0.00006 0.00058 0.00052 1.92760 A24 1.93612 0.00000 0.00003 -0.00026 -0.00023 1.93588 A25 1.90442 0.00001 -0.00003 0.00081 0.00078 1.90520 A26 1.85549 -0.00002 0.00010 -0.00093 -0.00083 1.85465 A27 1.88897 -0.00001 -0.00002 0.00003 0.00001 1.88898 A28 1.93351 -0.00004 0.00001 -0.00016 -0.00015 1.93336 A29 1.91250 0.00013 -0.00003 0.00047 0.00044 1.91294 A30 1.92778 -0.00001 -0.00003 -0.00002 -0.00005 1.92772 A31 1.89467 -0.00004 0.00001 -0.00009 -0.00008 1.89459 A32 1.89745 0.00001 0.00003 -0.00027 -0.00023 1.89721 A33 1.89723 -0.00004 0.00002 0.00006 0.00008 1.89731 A34 1.93327 0.00063 -0.00014 0.00045 0.00031 1.93357 A35 1.76809 0.00061 -0.00048 0.00218 0.00171 1.76980 A36 1.94497 -0.00004 -0.00014 0.00127 0.00113 1.94610 A37 1.74589 0.00014 -0.00023 0.00038 0.00015 1.74603 D1 -1.11685 -0.00005 0.00024 -0.01019 -0.00995 -1.12680 D2 1.01245 -0.00005 0.00034 -0.01049 -0.01016 1.00229 D3 2.96227 0.00007 0.00026 -0.00849 -0.00824 2.95403 D4 0.96630 -0.00006 0.00025 -0.01085 -0.01060 0.95570 D5 3.09559 -0.00006 0.00034 -0.01115 -0.01080 3.08479 D6 -1.23777 0.00005 0.00027 -0.00914 -0.00888 -1.24665 D7 3.08890 -0.00006 0.00022 -0.01070 -0.01049 3.07841 D8 -1.06499 -0.00006 0.00031 -0.01101 -0.01069 -1.07568 D9 0.88483 0.00005 0.00023 -0.00900 -0.00877 0.87606 D10 2.93698 0.00009 -0.00025 -0.00797 -0.00822 2.92877 D11 0.94222 0.00000 -0.00021 -0.01031 -0.01052 0.93170 D12 -1.21053 0.00004 -0.00017 -0.00771 -0.00789 -1.21841 D13 0.79441 0.00010 -0.00039 -0.00747 -0.00786 0.78656 D14 -1.20035 0.00001 -0.00036 -0.00980 -0.01016 -1.21051 D15 2.93009 0.00005 -0.00032 -0.00721 -0.00753 2.92256 D16 -1.14431 -0.00004 -0.00020 -0.01041 -0.01061 -1.15492 D17 -3.13908 -0.00013 -0.00016 -0.01275 -0.01291 3.13120 D18 0.99136 -0.00009 -0.00012 -0.01016 -0.01028 0.98108 D19 3.02953 0.00003 0.00007 -0.00292 -0.00285 3.02668 D20 -1.16359 0.00003 0.00007 -0.00283 -0.00277 -1.16636 D21 0.92606 0.00006 0.00005 -0.00247 -0.00242 0.92364 D22 -1.08099 -0.00009 0.00020 -0.00604 -0.00584 -1.08683 D23 1.00908 -0.00009 0.00019 -0.00595 -0.00576 1.00332 D24 3.09873 -0.00006 0.00018 -0.00559 -0.00541 3.09332 D25 0.97166 -0.00001 0.00005 -0.00364 -0.00359 0.96806 D26 3.06172 0.00000 0.00004 -0.00355 -0.00351 3.05821 D27 -1.13181 0.00002 0.00002 -0.00319 -0.00317 -1.13497 D28 0.92471 -0.00011 0.00055 -0.00753 -0.00698 0.91773 D29 -1.29483 0.00009 0.00050 -0.00333 -0.00283 -1.29766 D30 2.96938 -0.00002 0.00060 -0.00598 -0.00537 2.96401 D31 -1.95211 0.00004 -0.00207 0.02684 0.02477 -1.92734 D32 1.23062 -0.00003 -0.00067 0.01112 0.01045 1.24107 D33 0.18177 0.00009 -0.00204 0.02809 0.02606 0.20782 D34 -2.91869 0.00002 -0.00064 0.01237 0.01174 -2.90696 D35 2.20522 0.00012 -0.00202 0.02976 0.02773 2.23295 D36 -0.89524 0.00005 -0.00062 0.01404 0.01341 -0.88183 D37 0.75994 -0.00006 0.00095 -0.01194 -0.01099 0.74894 D38 2.88239 -0.00003 0.00086 -0.01068 -0.00982 2.87257 D39 -1.30671 -0.00002 0.00081 -0.01043 -0.00962 -1.31634 D40 -2.42367 -0.00001 -0.00049 0.00411 0.00362 -2.42005 D41 -0.30122 0.00002 -0.00058 0.00537 0.00479 -0.29643 D42 1.79286 0.00003 -0.00062 0.00562 0.00500 1.79785 D43 -2.14853 0.00005 -0.00060 0.00599 0.00540 -2.14313 D44 1.03296 -0.00001 0.00075 -0.00920 -0.00845 1.02451 D45 1.96553 0.00017 0.00726 0.01137 0.01863 1.98416 D46 1.14121 -0.00006 -0.00469 -0.01243 -0.01712 1.12409 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.043743 0.001800 NO RMS Displacement 0.012141 0.001200 NO Predicted change in Energy=-1.070041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374047 -1.076449 -1.069546 2 1 0 -1.661534 -0.749124 -2.068723 3 1 0 -0.408468 -1.566233 -1.154700 4 1 0 -2.107636 -1.800047 -0.715286 5 6 0 -1.344896 0.125096 -0.134743 6 6 0 -0.260814 1.162005 -0.520887 7 1 0 -0.449821 2.072636 0.050553 8 1 0 -0.428558 1.406980 -1.575470 9 6 0 1.167710 0.781027 -0.320050 10 1 0 0.480389 -0.630777 1.946522 11 6 0 2.026603 1.408849 0.722939 12 1 0 1.494491 1.518459 1.672333 13 1 0 2.924296 0.816001 0.883230 14 1 0 2.331202 2.418125 0.423507 15 6 0 -2.704731 0.814881 -0.120268 16 1 0 -2.729828 1.604099 0.630858 17 1 0 -2.899917 1.258632 -1.095994 18 1 0 -3.493198 0.097008 0.101016 19 8 0 -1.216168 -0.286110 1.236568 20 8 0 -0.105530 -1.164205 1.399119 21 1 0 1.405858 -1.639641 0.020809 22 8 0 1.678715 -0.132376 -1.132792 23 8 0 2.222849 -1.298581 -0.373150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090021 0.000000 3 H 1.086040 1.753077 0.000000 4 H 1.089609 1.770660 1.770572 0.000000 5 C 1.522635 2.145880 2.185818 2.150577 0.000000 6 C 2.559490 2.830235 2.804782 3.496040 1.549038 7 H 3.467788 3.731208 3.833498 4.281651 2.151373 8 H 2.705056 2.532254 3.002906 3.720785 2.135086 9 C 3.236122 3.661126 2.947983 4.188800 2.603415 10 H 3.568504 4.552366 3.358976 3.892337 2.869612 11 C 4.577568 5.104173 4.278576 5.427471 3.708186 12 H 4.741303 5.394250 4.596595 5.448718 3.642678 13 H 5.086301 5.673931 4.575535 5.892309 4.442929 14 H 5.307553 5.673149 5.086417 6.228412 4.368446 15 C 2.499796 2.707555 3.465916 2.747438 1.524849 16 H 3.451790 3.737198 4.316009 3.713144 2.166017 17 H 2.789549 2.551643 3.767045 3.182478 2.151046 18 H 2.690356 2.962887 3.722734 2.486956 2.161382 19 O 2.442892 3.367148 2.830063 2.626111 1.437413 20 O 2.776894 3.823529 2.602958 2.980509 2.356068 21 H 3.038738 3.816812 2.163097 3.593356 3.271871 22 O 3.196033 3.523295 2.532342 4.158352 3.194467 23 O 3.670419 4.273793 2.757950 4.372829 3.848701 6 7 8 9 10 6 C 0.000000 7 H 1.091566 0.000000 8 H 1.095581 1.757128 0.000000 9 C 1.492032 2.102858 2.125081 0.000000 10 H 3.138719 3.430516 4.169300 2.757345 0.000000 11 C 2.615399 2.650546 3.363110 1.489861 2.836901 12 H 2.831672 2.591840 3.776079 2.149461 2.392237 13 H 3.498026 3.695559 4.199535 2.129484 3.032563 14 H 3.031215 2.827109 3.554518 2.141654 3.878258 15 C 2.500745 2.587614 2.765711 3.877739 4.062824 16 H 2.760071 2.398898 3.194148 4.095421 4.126880 17 H 2.702767 2.824914 2.521808 4.168427 4.924758 18 H 3.459666 3.628745 3.730770 4.729613 4.441279 19 O 2.469491 2.749110 3.375565 3.040513 1.871133 20 O 3.020230 3.523395 3.945062 2.891472 0.963066 21 H 3.304610 4.150353 3.898088 2.456121 2.362767 22 O 2.410731 3.285279 2.646920 1.325134 3.341641 23 O 3.499270 4.322938 3.974367 2.332575 2.977079 11 12 13 14 15 11 C 0.000000 12 H 1.093849 0.000000 13 H 1.087665 1.777772 0.000000 14 H 1.095937 1.751871 1.769154 0.000000 15 C 4.842450 4.619730 5.717776 5.312881 0.000000 16 H 4.761327 4.351652 5.714360 5.130268 1.089810 17 H 5.253730 5.200189 6.167229 5.569372 1.089521 18 H 5.707531 5.419096 6.504847 6.278154 1.089030 19 O 3.694897 3.285427 4.299179 4.534070 2.295431 20 O 3.409372 3.135506 3.656119 4.441010 3.602938 21 H 3.189295 3.564966 3.013239 4.181375 4.789731 22 O 2.437240 3.260050 2.552497 3.058245 4.597511 23 O 2.927473 3.556714 2.557729 3.802670 5.367655 16 17 18 19 20 16 H 0.000000 17 H 1.769264 0.000000 18 H 1.770534 1.770363 0.000000 19 O 2.496185 3.265285 2.573154 0.000000 20 O 3.891101 4.461426 3.840836 1.425128 0.000000 21 H 5.291305 5.309137 5.198377 3.191416 2.100017 22 O 5.055795 4.785408 5.321990 3.744042 3.264778 23 O 5.827743 5.771012 5.903024 3.929775 2.929223 21 22 23 21 H 0.000000 22 O 1.917575 0.000000 23 O 0.969021 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347041 -1.197186 -0.981361 2 1 0 -1.629249 -0.959045 -2.006931 3 1 0 -0.372875 -1.675979 -1.016572 4 1 0 -2.072585 -1.901081 -0.574709 5 6 0 -1.347016 0.078302 -0.149767 6 6 0 -0.275745 1.097641 -0.611117 7 1 0 -0.485349 2.049344 -0.119341 8 1 0 -0.436327 1.251142 -1.683940 9 6 0 1.156531 0.758878 -0.366196 10 1 0 0.468237 -0.470823 2.003833 11 6 0 1.994230 1.485731 0.628606 12 1 0 1.450490 1.664961 1.560663 13 1 0 2.899602 0.923524 0.845950 14 1 0 2.285695 2.471589 0.248857 15 6 0 -2.717838 0.743833 -0.205257 16 1 0 -2.763496 1.592282 0.477191 17 1 0 -2.909878 1.101491 -1.216324 18 1 0 -3.496945 0.033651 0.067910 19 8 0 -1.226096 -0.215132 1.252171 20 8 0 -0.103258 -1.057772 1.497491 21 1 0 1.429958 -1.620661 0.177462 22 8 0 1.690651 -0.210228 -1.095257 23 8 0 2.245453 -1.299817 -0.236094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8827817 0.9675610 0.9177074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.7608274924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.7441481344 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001510 -0.000475 -0.001488 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165597885 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000051245 -0.000224567 -0.000016869 2 1 -0.000001050 -0.000023764 0.000161501 3 1 -0.000195868 0.000107782 -0.000006415 4 1 0.000101510 0.000109856 -0.000075497 5 6 -0.000124424 -0.000019075 0.000067681 6 6 0.000088809 -0.000032508 -0.000179431 7 1 0.000077913 -0.000088989 -0.000063089 8 1 0.000007879 -0.000024069 0.000162243 9 6 0.000025609 0.000266233 0.000243998 10 1 -0.000333917 -0.000317298 -0.000244465 11 6 0.000004201 0.000055722 0.000010980 12 1 0.000041642 -0.000027904 -0.000153785 13 1 -0.000103482 0.000087595 -0.000012392 14 1 -0.000025533 -0.000171618 0.000047112 15 6 -0.000127759 -0.000019418 -0.000002940 16 1 0.000028631 -0.000095576 -0.000099923 17 1 0.000027304 -0.000021991 0.000137860 18 1 0.000093562 0.000100203 -0.000065476 19 8 -0.000118426 0.000259664 -0.000259765 20 8 0.000450096 0.000089320 0.000515831 21 1 0.000359732 0.000022413 -0.000153261 22 8 -0.004740816 0.010318537 -0.006734150 23 8 0.004413142 -0.010350550 0.006720251 ------------------------------------------------------------------- Cartesian Forces: Max 0.010350550 RMS 0.002244719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013136313 RMS 0.001290162 Search for a local minimum. Step number 10 out of a maximum of 115 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 4 5 6 7 8 9 10 DE= -1.07D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 3.0000D-01 2.2471D-01 Trust test= 1.00D+00 RLast= 7.49D-02 DXMaxT set to 2.25D-01 ITU= 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00145 0.00292 0.00376 0.00562 0.00764 Eigenvalues --- 0.00792 0.00936 0.01698 0.02108 0.03896 Eigenvalues --- 0.04443 0.05045 0.05396 0.05545 0.05662 Eigenvalues --- 0.05743 0.05837 0.07016 0.07194 0.07302 Eigenvalues --- 0.07677 0.10134 0.13558 0.15473 0.15918 Eigenvalues --- 0.15997 0.15999 0.16000 0.16004 0.16006 Eigenvalues --- 0.16016 0.16052 0.16068 0.16220 0.17158 Eigenvalues --- 0.18508 0.24371 0.24986 0.25638 0.27027 Eigenvalues --- 0.29186 0.29841 0.31453 0.32457 0.33357 Eigenvalues --- 0.33490 0.33853 0.34048 0.34148 0.34196 Eigenvalues --- 0.34226 0.34285 0.34378 0.34473 0.35300 Eigenvalues --- 0.35666 0.39675 0.41009 0.50983 0.52046 Eigenvalues --- 0.58227 0.641661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.76101323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05715 0.00289 -0.06975 0.01325 -0.00354 Iteration 1 RMS(Cart)= 0.00849195 RMS(Int)= 0.00002545 Iteration 2 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 -0.00016 0.00003 -0.00030 -0.00026 2.05958 R2 2.05232 -0.00022 0.00007 -0.00027 -0.00019 2.05212 R3 2.05906 -0.00016 0.00004 -0.00032 -0.00028 2.05878 R4 2.87736 -0.00001 0.00004 -0.00012 -0.00008 2.87729 R5 2.92726 0.00017 0.00011 0.00037 0.00048 2.92774 R6 2.88155 -0.00004 -0.00004 -0.00023 -0.00027 2.88128 R7 2.71632 0.00000 0.00001 -0.00045 -0.00043 2.71588 R8 2.06276 -0.00012 0.00002 -0.00027 -0.00025 2.06251 R9 2.07035 -0.00016 -0.00001 -0.00048 -0.00050 2.06985 R10 2.81953 -0.00008 0.00006 -0.00043 -0.00037 2.81917 R11 2.81543 -0.00015 0.00007 -0.00027 -0.00019 2.81524 R12 2.50414 0.00012 -0.00012 -0.00035 -0.00048 2.50366 R13 1.81993 -0.00052 0.00008 -0.00065 -0.00057 1.81936 R14 2.06708 -0.00016 0.00005 -0.00032 -0.00026 2.06681 R15 2.05539 -0.00013 0.00003 -0.00027 -0.00024 2.05515 R16 2.07102 -0.00018 0.00003 -0.00035 -0.00032 2.07071 R17 2.05944 -0.00014 0.00004 -0.00025 -0.00021 2.05923 R18 2.05890 -0.00014 0.00004 -0.00024 -0.00021 2.05869 R19 2.05797 -0.00015 0.00005 -0.00025 -0.00021 2.05776 R20 2.69310 0.00026 -0.00012 0.00062 0.00050 2.69360 R21 1.83118 -0.00037 0.00006 -0.00051 -0.00045 1.83073 R22 2.82397 0.01314 0.00000 0.00000 0.00000 2.82397 A1 1.87344 0.00002 -0.00002 0.00020 0.00018 1.87362 A2 1.89640 -0.00001 0.00000 -0.00012 -0.00011 1.89629 A3 1.90800 -0.00006 -0.00001 -0.00040 -0.00041 1.90759 A4 1.90137 0.00000 -0.00001 0.00008 0.00007 1.90144 A5 1.96817 0.00003 -0.00003 -0.00022 -0.00026 1.96791 A6 1.91488 0.00002 0.00008 0.00044 0.00052 1.91540 A7 1.96989 0.00006 -0.00030 -0.00061 -0.00091 1.96898 A8 1.92381 0.00000 0.00006 0.00034 0.00040 1.92420 A9 1.94086 0.00001 0.00000 -0.00013 -0.00013 1.94073 A10 1.90040 -0.00008 0.00009 0.00016 0.00025 1.90065 A11 1.94619 0.00006 0.00016 0.00034 0.00050 1.94669 A12 1.77237 -0.00007 0.00004 -0.00002 0.00002 1.77239 A13 1.88258 -0.00018 0.00015 0.00030 0.00045 1.88302 A14 1.85717 -0.00006 -0.00008 0.00002 -0.00007 1.85710 A15 2.05508 0.00048 -0.00014 0.00005 -0.00008 2.05500 A16 1.86593 0.00005 0.00013 0.00034 0.00047 1.86639 A17 1.88424 -0.00012 0.00003 -0.00072 -0.00069 1.88354 A18 1.91055 -0.00019 -0.00006 0.00007 0.00001 1.91056 A19 2.13955 0.00005 -0.00017 -0.00026 -0.00044 2.13911 A20 2.05179 -0.00017 0.00015 -0.00049 -0.00035 2.05143 A21 2.09153 0.00011 0.00007 0.00079 0.00086 2.09240 A22 1.94915 -0.00006 -0.00002 -0.00052 -0.00054 1.94861 A23 1.92760 0.00003 0.00005 0.00032 0.00037 1.92797 A24 1.93588 0.00002 -0.00003 -0.00002 -0.00005 1.93583 A25 1.90520 0.00002 0.00008 0.00037 0.00045 1.90565 A26 1.85465 0.00002 -0.00009 -0.00006 -0.00016 1.85450 A27 1.88898 -0.00002 0.00001 -0.00008 -0.00007 1.88890 A28 1.93336 -0.00004 0.00000 -0.00029 -0.00029 1.93307 A29 1.91294 0.00002 0.00000 0.00003 0.00003 1.91297 A30 1.92772 0.00003 0.00000 0.00024 0.00025 1.92797 A31 1.89459 -0.00001 0.00000 -0.00019 -0.00019 1.89440 A32 1.89721 0.00002 -0.00002 0.00014 0.00011 1.89732 A33 1.89731 -0.00002 0.00001 0.00007 0.00008 1.89740 A34 1.93357 0.00071 -0.00008 0.00000 -0.00008 1.93350 A35 1.76980 0.00002 0.00006 -0.00051 -0.00044 1.76935 A36 1.94610 0.00045 0.00018 0.00090 0.00108 1.94718 A37 1.74603 0.00019 0.00000 0.00093 0.00092 1.74696 D1 -1.12680 0.00005 -0.00081 -0.00512 -0.00593 -1.13273 D2 1.00229 -0.00001 -0.00086 -0.00509 -0.00595 0.99634 D3 2.95403 -0.00009 -0.00079 -0.00499 -0.00578 2.94825 D4 0.95570 0.00005 -0.00087 -0.00527 -0.00614 0.94955 D5 3.08479 -0.00001 -0.00092 -0.00524 -0.00617 3.07862 D6 -1.24665 -0.00009 -0.00085 -0.00515 -0.00599 -1.25265 D7 3.07841 0.00008 -0.00086 -0.00500 -0.00585 3.07256 D8 -1.07568 0.00002 -0.00091 -0.00497 -0.00588 -1.08156 D9 0.87606 -0.00006 -0.00083 -0.00487 -0.00571 0.87036 D10 2.92877 -0.00001 -0.00085 -0.00531 -0.00616 2.92260 D11 0.93170 0.00005 -0.00103 -0.00585 -0.00688 0.92482 D12 -1.21841 0.00002 -0.00079 -0.00599 -0.00678 -1.22519 D13 0.78656 0.00000 -0.00078 -0.00545 -0.00623 0.78032 D14 -1.21051 0.00006 -0.00096 -0.00599 -0.00695 -1.21746 D15 2.92256 0.00003 -0.00072 -0.00613 -0.00685 2.91571 D16 -1.15492 0.00010 -0.00097 -0.00569 -0.00666 -1.16158 D17 3.13120 0.00016 -0.00114 -0.00623 -0.00737 3.12383 D18 0.98108 0.00013 -0.00090 -0.00637 -0.00727 0.97381 D19 3.02668 -0.00001 -0.00014 -0.00421 -0.00436 3.02232 D20 -1.16636 -0.00004 -0.00014 -0.00462 -0.00475 -1.17111 D21 0.92364 -0.00003 -0.00012 -0.00436 -0.00447 0.91917 D22 -1.08683 0.00001 -0.00043 -0.00464 -0.00507 -1.09190 D23 1.00332 -0.00002 -0.00042 -0.00504 -0.00546 0.99786 D24 3.09332 0.00000 -0.00040 -0.00479 -0.00518 3.08814 D25 0.96806 0.00001 -0.00018 -0.00420 -0.00439 0.96368 D26 3.05821 -0.00002 -0.00018 -0.00460 -0.00478 3.05343 D27 -1.13497 -0.00001 -0.00015 -0.00435 -0.00450 -1.13947 D28 0.91773 0.00001 -0.00084 -0.00732 -0.00816 0.90957 D29 -1.29766 -0.00013 -0.00056 -0.00668 -0.00724 -1.30490 D30 2.96401 -0.00002 -0.00076 -0.00699 -0.00775 2.95626 D31 -1.92734 0.00010 0.00279 0.01280 0.01559 -1.91175 D32 1.24107 0.00018 0.00130 0.01117 0.01247 1.25353 D33 0.20782 0.00010 0.00291 0.01264 0.01555 0.22337 D34 -2.90696 0.00018 0.00142 0.01101 0.01243 -2.89453 D35 2.23295 -0.00001 0.00305 0.01268 0.01573 2.24868 D36 -0.88183 0.00007 0.00156 0.01105 0.01261 -0.86922 D37 0.74894 0.00004 -0.00112 -0.00324 -0.00436 0.74458 D38 2.87257 0.00004 -0.00100 -0.00289 -0.00390 2.86867 D39 -1.31634 0.00004 -0.00098 -0.00281 -0.00378 -1.32012 D40 -2.42005 -0.00005 0.00040 -0.00159 -0.00119 -2.42124 D41 -0.29643 -0.00005 0.00052 -0.00125 -0.00072 -0.29715 D42 1.79785 -0.00005 0.00055 -0.00116 -0.00061 1.79725 D43 -2.14313 -0.00003 0.00036 0.00029 0.00065 -2.14248 D44 1.02451 0.00005 -0.00108 -0.00128 -0.00236 1.02215 D45 1.98416 0.00011 -0.00164 0.01187 0.01022 1.99438 D46 1.12409 0.00011 0.00093 0.00059 0.00152 1.12561 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.030524 0.001800 NO RMS Displacement 0.008493 0.001200 NO Predicted change in Energy=-4.575178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375808 -1.077705 -1.065174 2 1 0 -1.671806 -0.754340 -2.063003 3 1 0 -0.409324 -1.564467 -1.155901 4 1 0 -2.104308 -1.802522 -0.703441 5 6 0 -1.343329 0.127121 -0.134779 6 6 0 -0.259213 1.161386 -0.528853 7 1 0 -0.448713 2.076843 0.034400 8 1 0 -0.425727 1.396667 -1.585564 9 6 0 1.169066 0.783036 -0.322815 10 1 0 0.482348 -0.638789 1.947458 11 6 0 2.020222 1.407172 0.728551 12 1 0 1.480699 1.513379 1.673981 13 1 0 2.916888 0.814249 0.893401 14 1 0 2.326574 2.417480 0.435057 15 6 0 -2.702386 0.818087 -0.118537 16 1 0 -2.725644 1.606857 0.632954 17 1 0 -2.898056 1.262748 -1.093631 18 1 0 -3.491391 0.101092 0.103137 19 8 0 -1.210749 -0.279371 1.237331 20 8 0 -0.106328 -1.166106 1.397630 21 1 0 1.410572 -1.640740 0.008967 22 8 0 1.685228 -0.126620 -1.136087 23 8 0 2.228153 -1.295201 -0.379237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.085938 1.752998 0.000000 4 H 1.089461 1.770354 1.770413 0.000000 5 C 1.522594 2.145442 2.185526 2.150811 0.000000 6 C 2.558896 2.831791 2.801071 3.495656 1.549292 7 H 3.466949 3.729699 3.831123 4.281924 2.151831 8 H 2.701106 2.531303 2.992190 3.718950 2.135069 9 C 3.238802 3.669105 2.948918 4.188671 2.603404 10 H 3.566699 4.553848 3.358987 3.882310 2.873226 11 C 4.574394 5.108423 4.276037 5.418901 3.700993 12 H 4.730360 5.389423 4.588415 5.431354 3.628836 13 H 5.083575 5.679516 4.574015 5.883009 4.436073 14 H 5.307979 5.682235 5.086471 6.223931 4.363330 15 C 2.499991 2.704731 3.465663 2.750891 1.524708 16 H 3.451459 3.735507 4.315396 3.714280 2.165601 17 H 2.792090 2.551865 3.767070 3.190324 2.150866 18 H 2.688904 2.955472 3.722688 2.489641 2.161354 19 O 2.442562 3.366062 2.832192 2.623935 1.437184 20 O 2.772147 3.820505 2.602118 2.968409 2.356032 21 H 3.038865 3.818353 2.162118 3.589997 3.275662 22 O 3.206170 3.538768 2.540658 4.166103 3.199869 23 O 3.675099 4.282205 2.762607 4.374095 3.852044 6 7 8 9 10 6 C 0.000000 7 H 1.091432 0.000000 8 H 1.095318 1.757114 0.000000 9 C 1.491838 2.102081 2.124722 0.000000 10 H 3.150026 3.449829 4.177311 2.765377 0.000000 11 C 2.614823 2.650649 3.367181 1.489759 2.834916 12 H 2.829075 2.593905 3.777924 2.148885 2.388162 13 H 3.497274 3.695848 4.202089 2.129563 3.024787 14 H 3.032028 2.824673 3.563724 2.141402 3.876765 15 C 2.501061 2.585904 2.769494 3.876996 4.066123 16 H 2.762521 2.400744 3.202440 4.094013 4.130625 17 H 2.700507 2.816822 2.524349 4.167224 4.928610 18 H 3.459856 3.628527 3.732093 4.729307 4.442921 19 O 2.469940 2.753086 3.375515 3.037480 1.870840 20 O 3.025216 3.534451 3.945792 2.895811 0.962763 21 H 3.305956 4.156682 3.891062 2.458271 2.371339 22 O 2.410092 3.283137 2.641698 1.324881 3.349251 23 O 3.499171 4.325203 3.967929 2.333221 2.981983 11 12 13 14 15 11 C 0.000000 12 H 1.093711 0.000000 13 H 1.087540 1.777843 0.000000 14 H 1.095770 1.751524 1.768870 0.000000 15 C 4.834006 4.603776 5.709665 5.306126 0.000000 16 H 4.751028 4.334258 5.703878 5.120663 1.089697 17 H 5.246967 5.186133 6.161414 5.564805 1.089412 18 H 5.698673 5.402201 6.496087 6.270928 1.088921 19 O 3.680008 3.263204 4.283886 4.519879 2.295163 20 O 3.404651 3.126446 3.649094 4.437077 3.602125 21 H 3.190493 3.567303 3.013001 4.182076 4.793590 22 O 2.437543 3.260047 2.553633 3.058147 4.602069 23 O 2.928011 3.558442 2.558073 3.802205 5.370677 16 17 18 19 20 16 H 0.000000 17 H 1.768964 0.000000 18 H 1.770424 1.770239 0.000000 19 O 2.493599 3.264739 2.575359 0.000000 20 O 3.890357 4.460882 3.839292 1.425392 0.000000 21 H 5.295708 5.311331 5.203084 3.198988 2.110603 22 O 5.058680 4.789430 5.327749 3.747416 3.272602 23 O 5.829801 5.773342 5.907242 3.933351 2.936618 21 22 23 21 H 0.000000 22 O 1.918109 0.000000 23 O 0.968782 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347454 -1.201985 -0.976657 2 1 0 -1.636962 -0.969180 -2.001269 3 1 0 -0.371785 -1.677164 -1.015831 4 1 0 -2.067754 -1.906776 -0.562698 5 6 0 -1.346688 0.077297 -0.150986 6 6 0 -0.275746 1.094071 -0.619557 7 1 0 -0.487574 2.050142 -0.137602 8 1 0 -0.433589 1.236495 -1.694044 9 6 0 1.156215 0.760213 -0.367348 10 1 0 0.466738 -0.477530 2.007504 11 6 0 1.983945 1.485901 0.636457 12 1 0 1.431407 1.661603 1.563836 13 1 0 2.888563 0.925218 0.860161 14 1 0 2.276498 2.473261 0.261965 15 6 0 -2.717440 0.742575 -0.207381 16 1 0 -2.763154 1.591277 0.474567 17 1 0 -2.908983 1.099948 -1.218526 18 1 0 -3.496687 0.032693 0.065731 19 8 0 -1.223625 -0.209753 1.251853 20 8 0 -0.106226 -1.059796 1.498002 21 1 0 1.435071 -1.622269 0.170345 22 8 0 1.697529 -0.205247 -1.095478 23 8 0 2.251224 -1.295972 -0.237041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8817350 0.9670965 0.9177963 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6891474605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6724605331 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 0.000525 -0.000677 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165603473 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000039153 -0.000107081 -0.000042878 2 1 -0.000011926 -0.000007984 0.000063146 3 1 -0.000099787 0.000055776 -0.000024603 4 1 0.000047094 0.000060901 -0.000030364 5 6 -0.000061576 -0.000084785 0.000087504 6 6 0.000075509 -0.000037407 -0.000109280 7 1 -0.000016482 -0.000025740 0.000003906 8 1 0.000019153 0.000020827 0.000070739 9 6 -0.000101016 0.000179677 0.000299972 10 1 -0.000141351 -0.000140686 -0.000139905 11 6 -0.000018213 0.000022182 -0.000023374 12 1 0.000016846 -0.000037032 -0.000080836 13 1 -0.000033038 0.000029757 0.000002189 14 1 0.000009254 -0.000085426 0.000004052 15 6 -0.000102788 -0.000016296 -0.000055029 16 1 0.000027665 -0.000038968 -0.000043748 17 1 0.000009505 0.000010644 0.000059017 18 1 0.000049316 0.000050913 -0.000037802 19 8 -0.000070356 0.000196100 -0.000114859 20 8 0.000303333 0.000018708 0.000274827 21 1 0.000205662 0.000030202 -0.000060768 22 8 -0.004733948 0.010337612 -0.006890520 23 8 0.004587992 -0.010431893 0.006788615 ------------------------------------------------------------------- Cartesian Forces: Max 0.010431893 RMS 0.002262836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013282613 RMS 0.001297868 Search for a local minimum. Step number 11 out of a maximum of 115 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 4 5 6 7 8 9 10 11 DE= -5.59D-06 DEPred=-4.58D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 3.7791D-01 1.4981D-01 Trust test= 1.22D+00 RLast= 4.99D-02 DXMaxT set to 2.25D-01 ITU= 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00293 0.00398 0.00558 0.00770 Eigenvalues --- 0.00880 0.00956 0.01705 0.02106 0.03909 Eigenvalues --- 0.04479 0.05091 0.05397 0.05548 0.05658 Eigenvalues --- 0.05776 0.05913 0.06968 0.07198 0.07310 Eigenvalues --- 0.07752 0.10144 0.13796 0.15752 0.15901 Eigenvalues --- 0.15998 0.15999 0.16003 0.16007 0.16009 Eigenvalues --- 0.16017 0.16046 0.16070 0.16376 0.17811 Eigenvalues --- 0.18675 0.24358 0.25251 0.26416 0.27084 Eigenvalues --- 0.29195 0.29875 0.31463 0.32681 0.33359 Eigenvalues --- 0.33453 0.33842 0.34019 0.34162 0.34200 Eigenvalues --- 0.34225 0.34286 0.34385 0.34435 0.34660 Eigenvalues --- 0.35849 0.39148 0.40549 0.51661 0.53227 Eigenvalues --- 0.54409 0.610371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.39977470D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24807 -0.21785 -0.06823 0.02416 0.01386 Iteration 1 RMS(Cart)= 0.00486108 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00006 -0.00007 -0.00006 -0.00013 2.05945 R2 2.05212 -0.00011 -0.00005 -0.00019 -0.00023 2.05189 R3 2.05878 -0.00008 -0.00007 -0.00014 -0.00021 2.05857 R4 2.87729 0.00002 0.00003 0.00013 0.00016 2.87745 R5 2.92774 0.00001 0.00020 -0.00001 0.00020 2.92794 R6 2.88128 0.00002 0.00002 0.00000 0.00001 2.88129 R7 2.71588 0.00001 -0.00009 -0.00002 -0.00011 2.71577 R8 2.06251 -0.00002 -0.00006 0.00004 -0.00002 2.06249 R9 2.06985 -0.00007 -0.00013 -0.00015 -0.00027 2.06958 R10 2.81917 -0.00007 -0.00007 -0.00015 -0.00022 2.81895 R11 2.81524 -0.00012 0.00000 -0.00026 -0.00026 2.81498 R12 2.50366 0.00017 -0.00015 0.00023 0.00008 2.50374 R13 1.81936 -0.00024 -0.00014 -0.00025 -0.00039 1.81897 R14 2.06681 -0.00008 -0.00005 -0.00015 -0.00020 2.06661 R15 2.05515 -0.00004 -0.00006 -0.00003 -0.00009 2.05506 R16 2.07071 -0.00008 -0.00008 -0.00012 -0.00020 2.07050 R17 2.05923 -0.00006 -0.00005 -0.00007 -0.00012 2.05911 R18 2.05869 -0.00005 -0.00005 -0.00006 -0.00011 2.05858 R19 2.05776 -0.00008 -0.00005 -0.00013 -0.00018 2.05759 R20 2.69360 0.00022 0.00009 0.00061 0.00071 2.69431 R21 1.83073 -0.00021 -0.00012 -0.00024 -0.00036 1.83037 R22 2.82397 0.01328 0.00000 0.00000 0.00000 2.82397 A1 1.87362 0.00000 0.00002 -0.00001 0.00001 1.87363 A2 1.89629 0.00000 -0.00004 -0.00016 -0.00020 1.89609 A3 1.90759 -0.00003 -0.00010 -0.00023 -0.00033 1.90727 A4 1.90144 0.00000 -0.00001 0.00016 0.00014 1.90158 A5 1.96791 0.00004 -0.00002 0.00026 0.00024 1.96815 A6 1.91540 -0.00001 0.00015 -0.00003 0.00012 1.91552 A7 1.96898 0.00005 -0.00027 0.00002 -0.00026 1.96873 A8 1.92420 -0.00006 0.00008 -0.00017 -0.00008 1.92412 A9 1.94073 0.00007 -0.00009 0.00094 0.00085 1.94157 A10 1.90065 0.00000 0.00008 -0.00013 -0.00005 1.90060 A11 1.94669 -0.00008 0.00010 -0.00081 -0.00070 1.94599 A12 1.77239 0.00002 0.00015 0.00014 0.00029 1.77268 A13 1.88302 -0.00006 0.00015 -0.00040 -0.00025 1.88277 A14 1.85710 0.00005 -0.00002 0.00055 0.00053 1.85763 A15 2.05500 0.00001 -0.00002 -0.00052 -0.00054 2.05446 A16 1.86639 0.00000 0.00012 0.00007 0.00019 1.86659 A17 1.88354 0.00003 -0.00022 0.00016 -0.00006 1.88349 A18 1.91056 -0.00004 0.00001 0.00018 0.00019 1.91075 A19 2.13911 0.00010 -0.00012 0.00026 0.00013 2.13924 A20 2.05143 -0.00010 -0.00009 -0.00021 -0.00030 2.05114 A21 2.09240 0.00000 0.00024 -0.00005 0.00019 2.09258 A22 1.94861 -0.00005 -0.00011 -0.00031 -0.00042 1.94819 A23 1.92797 0.00002 0.00013 0.00007 0.00019 1.92816 A24 1.93583 0.00001 -0.00002 0.00004 0.00003 1.93586 A25 1.90565 0.00001 0.00011 0.00007 0.00018 1.90583 A26 1.85450 0.00004 -0.00008 0.00028 0.00020 1.85470 A27 1.88890 -0.00002 -0.00003 -0.00015 -0.00017 1.88873 A28 1.93307 -0.00004 -0.00008 -0.00031 -0.00039 1.93268 A29 1.91297 0.00002 0.00006 0.00005 0.00011 1.91308 A30 1.92797 0.00002 0.00008 0.00018 0.00026 1.92823 A31 1.89440 -0.00001 -0.00007 -0.00018 -0.00025 1.89415 A32 1.89732 0.00002 0.00000 0.00016 0.00016 1.89749 A33 1.89740 -0.00001 0.00000 0.00011 0.00010 1.89750 A34 1.93350 0.00028 0.00016 0.00022 0.00038 1.93387 A35 1.76935 0.00002 0.00027 -0.00047 -0.00020 1.76915 A36 1.94718 0.00004 0.00028 -0.00001 0.00027 1.94745 A37 1.74696 0.00011 0.00037 0.00051 0.00088 1.74784 D1 -1.13273 -0.00002 -0.00165 -0.00383 -0.00548 -1.13821 D2 0.99634 -0.00003 -0.00167 -0.00411 -0.00578 0.99056 D3 2.94825 -0.00001 -0.00150 -0.00352 -0.00502 2.94324 D4 0.94955 -0.00002 -0.00170 -0.00384 -0.00554 0.94401 D5 3.07862 -0.00003 -0.00172 -0.00412 -0.00584 3.07278 D6 -1.25265 0.00000 -0.00155 -0.00353 -0.00508 -1.25773 D7 3.07256 0.00000 -0.00162 -0.00349 -0.00511 3.06745 D8 -1.08156 -0.00001 -0.00165 -0.00376 -0.00541 -1.08697 D9 0.87036 0.00002 -0.00147 -0.00317 -0.00464 0.86571 D10 2.92260 -0.00002 -0.00088 -0.00104 -0.00193 2.92068 D11 0.92482 -0.00001 -0.00108 -0.00121 -0.00229 0.92253 D12 -1.22519 -0.00001 -0.00107 -0.00153 -0.00260 -1.22779 D13 0.78032 0.00002 -0.00086 -0.00075 -0.00161 0.77871 D14 -1.21746 0.00003 -0.00106 -0.00091 -0.00198 -1.21943 D15 2.91571 0.00003 -0.00105 -0.00123 -0.00228 2.91343 D16 -1.16158 0.00005 -0.00114 -0.00042 -0.00156 -1.16314 D17 3.12383 0.00006 -0.00134 -0.00059 -0.00192 3.12190 D18 0.97381 0.00005 -0.00132 -0.00091 -0.00223 0.97158 D19 3.02232 0.00002 -0.00122 -0.00226 -0.00348 3.01883 D20 -1.17111 -0.00001 -0.00131 -0.00265 -0.00396 -1.17507 D21 0.91917 0.00001 -0.00123 -0.00238 -0.00360 0.91556 D22 -1.09190 0.00004 -0.00145 -0.00244 -0.00389 -1.09579 D23 0.99786 0.00001 -0.00154 -0.00283 -0.00437 0.99349 D24 3.08814 0.00003 -0.00146 -0.00255 -0.00401 3.08412 D25 0.96368 -0.00005 -0.00123 -0.00334 -0.00457 0.95911 D26 3.05343 -0.00007 -0.00132 -0.00373 -0.00505 3.04838 D27 -1.13947 -0.00005 -0.00123 -0.00345 -0.00469 -1.14416 D28 0.90957 0.00004 -0.00222 0.00189 -0.00033 0.90924 D29 -1.30490 -0.00001 -0.00187 0.00176 -0.00011 -1.30501 D30 2.95626 0.00002 -0.00208 0.00217 0.00009 2.95635 D31 -1.91175 0.00005 0.00413 0.00392 0.00806 -1.90369 D32 1.25353 0.00007 0.00293 0.00415 0.00707 1.26061 D33 0.22337 0.00001 0.00414 0.00315 0.00729 0.23066 D34 -2.89453 0.00003 0.00293 0.00337 0.00631 -2.88822 D35 2.24868 0.00000 0.00417 0.00342 0.00759 2.25627 D36 -0.86922 0.00002 0.00296 0.00364 0.00660 -0.86262 D37 0.74458 0.00002 -0.00138 -0.00118 -0.00256 0.74202 D38 2.86867 0.00000 -0.00123 -0.00126 -0.00249 2.86619 D39 -1.32012 0.00000 -0.00119 -0.00137 -0.00256 -1.32267 D40 -2.42124 -0.00001 -0.00015 -0.00141 -0.00156 -2.42280 D41 -0.29715 -0.00002 0.00000 -0.00149 -0.00149 -0.29864 D42 1.79725 -0.00003 0.00004 -0.00160 -0.00156 1.79569 D43 -2.14248 -0.00001 0.00052 -0.00064 -0.00012 -2.14259 D44 1.02215 0.00001 -0.00065 -0.00043 -0.00107 1.02107 D45 1.99438 0.00000 0.00209 -0.00177 0.00032 1.99470 D46 1.12561 0.00001 -0.00073 -0.00455 -0.00528 1.12032 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.014021 0.001800 NO RMS Displacement 0.004861 0.001200 NO Predicted change in Energy=-1.426495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376586 -1.078732 -1.063323 2 1 0 -1.679122 -0.757536 -2.059817 3 1 0 -0.409255 -1.562613 -1.158834 4 1 0 -2.100918 -1.805163 -0.696824 5 6 0 -1.342857 0.127689 -0.134901 6 6 0 -0.258885 1.160998 -0.532280 7 1 0 -0.448787 2.078070 0.028188 8 1 0 -0.424750 1.392950 -1.589678 9 6 0 1.169103 0.783257 -0.323961 10 1 0 0.485747 -0.633417 1.947024 11 6 0 2.016871 1.403757 0.732087 12 1 0 1.473659 1.507725 1.675526 13 1 0 2.912456 0.809789 0.898725 14 1 0 2.325180 2.414475 0.442477 15 6 0 -2.701729 0.819031 -0.118617 16 1 0 -2.724876 1.606599 0.634045 17 1 0 -2.896475 1.265574 -1.092973 18 1 0 -3.491232 0.102194 0.101331 19 8 0 -1.208125 -0.275353 1.237955 20 8 0 -0.103347 -1.162059 1.399279 21 1 0 1.413186 -1.639333 0.004583 22 8 0 1.687709 -0.123443 -1.139049 23 8 0 2.230000 -1.294205 -0.385120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089815 0.000000 3 H 1.085814 1.752850 0.000000 4 H 1.089349 1.770081 1.770312 0.000000 5 C 1.522680 2.145227 2.185674 2.150891 0.000000 6 C 2.558838 2.833940 2.798793 3.495465 1.549397 7 H 3.466641 3.730167 3.829511 4.281901 2.151730 8 H 2.700417 2.533588 2.986841 3.719497 2.135458 9 C 3.239473 3.674183 2.948107 4.187121 2.602970 10 H 3.567741 4.555968 3.363152 3.879917 2.873584 11 C 4.571849 5.111388 4.273292 5.412499 3.696997 12 H 4.723870 5.387414 4.583224 5.420413 3.621451 13 H 5.080554 5.682611 4.571172 5.875174 4.431854 14 H 5.307824 5.688371 5.085132 6.220426 4.360877 15 C 2.499995 2.701767 3.465504 2.753487 1.524714 16 H 3.451078 3.733581 4.315138 3.714923 2.165278 17 H 2.794049 2.551413 3.766861 3.196760 2.150910 18 H 2.687515 2.948464 3.722657 2.491594 2.161475 19 O 2.443292 3.365953 2.835459 2.623122 1.437125 20 O 2.773534 3.822572 2.607291 2.966061 2.356595 21 H 3.039330 3.821215 2.163497 3.587255 3.276827 22 O 3.210641 3.547596 2.543396 4.168626 3.202453 23 O 3.676119 4.286474 2.763394 4.372080 3.853530 6 7 8 9 10 6 C 0.000000 7 H 1.091424 0.000000 8 H 1.095173 1.757117 0.000000 9 C 1.491722 2.101932 2.124649 0.000000 10 H 3.149818 3.450717 4.176534 2.762484 0.000000 11 C 2.614694 2.651347 3.369307 1.489621 2.823206 12 H 2.827779 2.595152 3.778716 2.148385 2.373641 13 H 3.496932 3.696529 4.203472 2.129542 3.011759 14 H 3.032944 2.824836 3.568653 2.141218 3.864819 15 C 2.501109 2.585049 2.770927 3.876440 4.066507 16 H 2.764052 2.402067 3.206426 4.093744 4.129126 17 H 2.698554 2.812175 2.524354 4.165685 4.928202 18 H 3.459855 3.628485 3.732141 4.729000 4.445679 19 O 2.469391 2.752949 3.375266 3.035037 1.870880 20 O 3.025179 3.535202 3.945280 2.893603 0.962558 21 H 3.305435 4.157714 3.887727 2.456920 2.375939 22 O 2.409810 3.282334 2.639128 1.324924 3.350915 23 O 3.499175 4.326541 3.964777 2.333471 2.986295 11 12 13 14 15 11 C 0.000000 12 H 1.093602 0.000000 13 H 1.087492 1.777828 0.000000 14 H 1.095664 1.751484 1.768636 0.000000 15 C 4.830196 4.596424 5.705625 5.303780 0.000000 16 H 4.747096 4.326911 5.699515 5.117854 1.089632 17 H 5.243177 5.178928 6.157782 5.562666 1.089356 18 H 5.694833 5.394789 6.491822 6.268466 1.088828 19 O 3.670955 3.250046 4.274553 4.511342 2.295390 20 O 3.394684 3.113038 3.637830 4.427732 3.602820 21 H 3.186549 3.563661 3.007573 4.178138 4.794920 22 O 2.437588 3.260116 2.554104 3.057551 4.603988 23 O 2.927896 3.559372 2.557498 3.801089 5.372033 16 17 18 19 20 16 H 0.000000 17 H 1.768710 0.000000 18 H 1.770400 1.770184 0.000000 19 O 2.491381 3.264690 2.578184 0.000000 20 O 3.888889 4.461646 3.841974 1.425766 0.000000 21 H 5.296777 5.311901 5.205343 3.202018 2.114909 22 O 5.060416 4.790223 5.330186 3.749544 3.275624 23 O 5.831308 5.773583 5.909235 3.936132 2.940417 21 22 23 21 H 0.000000 22 O 1.918640 0.000000 23 O 0.968590 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347078 -1.211447 -0.967062 2 1 0 -1.642838 -0.987720 -1.991839 3 1 0 -0.370003 -1.683320 -1.007708 4 1 0 -2.062661 -1.915469 -0.544006 5 6 0 -1.346920 0.074547 -0.151724 6 6 0 -0.276965 1.088238 -0.629487 7 1 0 -0.490507 2.048496 -0.156717 8 1 0 -0.433703 1.220213 -1.705322 9 6 0 1.154910 0.758424 -0.372207 10 1 0 0.468870 -0.459550 2.010482 11 6 0 1.977935 1.488216 0.632286 12 1 0 1.421106 1.666772 1.556421 13 1 0 2.881984 0.929101 0.861906 14 1 0 2.271471 2.474276 0.255455 15 6 0 -2.718210 0.738289 -0.213071 16 1 0 -2.765104 1.590215 0.464662 17 1 0 -2.908759 1.090901 -1.226013 18 1 0 -3.497280 0.029293 0.062468 19 8 0 -1.222170 -0.199801 1.253445 20 8 0 -0.103602 -1.046859 1.506633 21 1 0 1.438758 -1.619301 0.177620 22 8 0 1.700090 -0.208259 -1.095896 23 8 0 2.254011 -1.295270 -0.232909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8819596 0.9665438 0.9185370 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.7024878778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6857903352 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003246 0.000032 -0.000602 Ang= 0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165604059 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000029948 -0.000023059 0.000059038 2 1 -0.000005663 0.000009890 0.000012707 3 1 0.000013773 0.000001511 0.000001479 4 1 -0.000000746 0.000019027 -0.000000488 5 6 0.000040071 -0.000017562 0.000018860 6 6 0.000046896 -0.000018702 -0.000043604 7 1 -0.000025556 -0.000007077 0.000011841 8 1 0.000022878 0.000012345 0.000016627 9 6 -0.000093608 0.000135714 0.000126709 10 1 -0.000024824 -0.000050325 -0.000021762 11 6 0.000007997 0.000005284 -0.000047078 12 1 0.000008419 0.000025460 -0.000001541 13 1 -0.000005382 -0.000002966 0.000006534 14 1 0.000013736 -0.000023634 0.000007822 15 6 -0.000038045 -0.000019103 0.000003754 16 1 0.000009818 -0.000008778 -0.000007952 17 1 0.000011005 -0.000005911 0.000010926 18 1 0.000004072 0.000014061 -0.000009250 19 8 -0.000020017 0.000032755 -0.000050032 20 8 -0.000001686 -0.000011540 -0.000006754 21 1 0.000017334 -0.000003761 -0.000012367 22 8 -0.004778044 0.010338624 -0.006816311 23 8 0.004767623 -0.010402254 0.006740843 ------------------------------------------------------------------- Cartesian Forces: Max 0.010402254 RMS 0.002260651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013282849 RMS 0.001296665 Search for a local minimum. Step number 12 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 DE= -5.86D-07 DEPred=-1.43D-06 R= 4.11D-01 Trust test= 4.11D-01 RLast= 2.87D-02 DXMaxT set to 2.25D-01 ITU= 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00094 0.00291 0.00395 0.00575 0.00772 Eigenvalues --- 0.00899 0.01140 0.01688 0.02531 0.03929 Eigenvalues --- 0.04482 0.05141 0.05393 0.05545 0.05645 Eigenvalues --- 0.05771 0.05968 0.06916 0.07188 0.07308 Eigenvalues --- 0.08109 0.10145 0.13657 0.15753 0.15798 Eigenvalues --- 0.15989 0.15998 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16060 0.16116 0.16734 0.17994 Eigenvalues --- 0.18917 0.24309 0.25361 0.26543 0.27108 Eigenvalues --- 0.29407 0.29996 0.31595 0.32628 0.33342 Eigenvalues --- 0.33367 0.33809 0.33977 0.34165 0.34210 Eigenvalues --- 0.34224 0.34291 0.34375 0.34459 0.34952 Eigenvalues --- 0.35808 0.37514 0.40114 0.50902 0.52833 Eigenvalues --- 0.54143 0.605281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.88338749D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62498 0.56338 -0.23704 -0.00849 0.05716 Iteration 1 RMS(Cart)= 0.00192938 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00001 -0.00002 -0.00002 -0.00005 2.05940 R2 2.05189 0.00001 -0.00001 -0.00005 -0.00006 2.05183 R3 2.05857 -0.00001 0.00000 -0.00007 -0.00007 2.05850 R4 2.87745 -0.00005 -0.00007 -0.00008 -0.00015 2.87730 R5 2.92794 0.00003 -0.00002 -0.00003 -0.00004 2.92790 R6 2.88129 0.00000 0.00002 -0.00004 -0.00002 2.88127 R7 2.71577 -0.00007 -0.00004 -0.00007 -0.00011 2.71566 R8 2.06249 0.00000 -0.00005 0.00005 0.00000 2.06249 R9 2.06958 -0.00002 0.00002 -0.00008 -0.00005 2.06953 R10 2.81895 -0.00008 -0.00001 -0.00020 -0.00021 2.81874 R11 2.81498 -0.00001 0.00003 -0.00018 -0.00015 2.81482 R12 2.50374 0.00010 -0.00002 0.00022 0.00020 2.50395 R13 1.81897 -0.00005 -0.00002 -0.00013 -0.00016 1.81882 R14 2.06661 0.00000 -0.00001 -0.00007 -0.00008 2.06653 R15 2.05506 0.00000 -0.00003 0.00000 -0.00003 2.05503 R16 2.07050 -0.00002 -0.00001 -0.00007 -0.00008 2.07043 R17 2.05911 -0.00001 -0.00002 -0.00004 -0.00006 2.05905 R18 2.05858 -0.00002 -0.00002 -0.00003 -0.00006 2.05853 R19 2.05759 -0.00001 0.00000 -0.00007 -0.00008 2.05751 R20 2.69431 0.00002 -0.00012 0.00030 0.00019 2.69449 R21 1.83037 -0.00002 0.00001 -0.00013 -0.00012 1.83025 R22 2.82397 0.01328 0.00000 0.00000 0.00000 2.82397 A1 1.87363 0.00001 0.00003 0.00004 0.00007 1.87370 A2 1.89609 0.00001 0.00004 -0.00006 -0.00002 1.89606 A3 1.90727 -0.00002 0.00006 -0.00018 -0.00011 1.90715 A4 1.90158 0.00001 -0.00005 0.00017 0.00012 1.90170 A5 1.96815 0.00000 -0.00007 0.00011 0.00004 1.96819 A6 1.91552 -0.00001 -0.00001 -0.00008 -0.00010 1.91542 A7 1.96873 0.00001 0.00018 -0.00003 0.00015 1.96888 A8 1.92412 0.00003 0.00004 -0.00009 -0.00005 1.92407 A9 1.94157 -0.00007 -0.00036 0.00026 -0.00011 1.94146 A10 1.90060 -0.00004 -0.00002 -0.00012 -0.00014 1.90046 A11 1.94599 0.00006 0.00023 -0.00010 0.00013 1.94612 A12 1.77268 0.00000 -0.00010 0.00009 -0.00001 1.77267 A13 1.88277 0.00000 0.00005 -0.00018 -0.00013 1.88264 A14 1.85763 0.00000 -0.00015 0.00024 0.00009 1.85772 A15 2.05446 -0.00001 0.00035 -0.00038 -0.00003 2.05443 A16 1.86659 0.00000 -0.00010 0.00006 -0.00004 1.86654 A17 1.88349 0.00002 -0.00015 0.00037 0.00021 1.88370 A18 1.91075 -0.00001 -0.00003 -0.00008 -0.00011 1.91065 A19 2.13924 0.00010 0.00000 0.00035 0.00036 2.13960 A20 2.05114 -0.00008 -0.00006 -0.00021 -0.00026 2.05087 A21 2.09258 -0.00001 0.00003 -0.00014 -0.00011 2.09248 A22 1.94819 0.00003 0.00009 -0.00006 0.00003 1.94823 A23 1.92816 -0.00001 -0.00003 -0.00003 -0.00006 1.92810 A24 1.93586 0.00001 0.00000 0.00003 0.00003 1.93589 A25 1.90583 0.00000 -0.00006 0.00004 -0.00002 1.90581 A26 1.85470 -0.00001 -0.00005 0.00014 0.00009 1.85478 A27 1.88873 -0.00001 0.00004 -0.00012 -0.00008 1.88865 A28 1.93268 -0.00001 0.00010 -0.00023 -0.00013 1.93255 A29 1.91308 -0.00001 -0.00002 -0.00002 -0.00004 1.91304 A30 1.92823 0.00002 -0.00004 0.00013 0.00009 1.92832 A31 1.89415 0.00001 0.00004 -0.00007 -0.00003 1.89412 A32 1.89749 0.00000 -0.00003 0.00011 0.00008 1.89757 A33 1.89750 0.00000 -0.00005 0.00008 0.00003 1.89753 A34 1.93387 -0.00006 -0.00003 -0.00001 -0.00004 1.93383 A35 1.76915 0.00004 0.00010 -0.00012 -0.00002 1.76913 A36 1.94745 -0.00008 -0.00003 -0.00028 -0.00031 1.94715 A37 1.74784 0.00001 -0.00009 0.00014 0.00005 1.74789 D1 -1.13821 0.00001 0.00163 -0.00201 -0.00038 -1.13859 D2 0.99056 -0.00001 0.00176 -0.00225 -0.00049 0.99007 D3 2.94324 -0.00002 0.00147 -0.00205 -0.00058 2.94265 D4 0.94401 0.00002 0.00166 -0.00200 -0.00034 0.94367 D5 3.07278 0.00000 0.00180 -0.00225 -0.00045 3.07233 D6 -1.25773 -0.00002 0.00151 -0.00205 -0.00054 -1.25827 D7 3.06745 0.00002 0.00155 -0.00177 -0.00022 3.06722 D8 -1.08697 0.00000 0.00168 -0.00202 -0.00033 -1.08730 D9 0.86571 -0.00001 0.00139 -0.00182 -0.00043 0.86528 D10 2.92068 0.00001 0.00071 -0.00019 0.00052 2.92119 D11 0.92253 0.00001 0.00088 -0.00029 0.00059 0.92312 D12 -1.22779 0.00002 0.00080 -0.00012 0.00067 -1.22712 D13 0.77871 -0.00001 0.00055 0.00003 0.00058 0.77928 D14 -1.21943 -0.00001 0.00072 -0.00007 0.00065 -1.21879 D15 2.91343 0.00001 0.00063 0.00010 0.00073 2.91416 D16 -1.16314 -0.00003 0.00055 0.00004 0.00060 -1.16254 D17 3.12190 -0.00002 0.00072 -0.00005 0.00067 3.12257 D18 0.97158 -0.00001 0.00064 0.00011 0.00075 0.97233 D19 3.01883 -0.00002 0.00059 -0.00119 -0.00060 3.01823 D20 -1.17507 -0.00003 0.00069 -0.00143 -0.00074 -1.17582 D21 0.91556 -0.00002 0.00059 -0.00127 -0.00068 0.91489 D22 -1.09579 -0.00001 0.00083 -0.00137 -0.00054 -1.09633 D23 0.99349 -0.00002 0.00094 -0.00161 -0.00068 0.99281 D24 3.08412 -0.00002 0.00084 -0.00145 -0.00061 3.08351 D25 0.95911 0.00004 0.00104 -0.00149 -0.00045 0.95865 D26 3.04838 0.00003 0.00114 -0.00173 -0.00059 3.04779 D27 -1.14416 0.00004 0.00104 -0.00157 -0.00053 -1.14469 D28 0.90924 -0.00007 -0.00084 -0.00173 -0.00256 0.90667 D29 -1.30501 -0.00007 -0.00097 -0.00181 -0.00278 -1.30779 D30 2.95635 -0.00006 -0.00100 -0.00167 -0.00267 2.95368 D31 -1.90369 -0.00003 -0.00237 -0.00005 -0.00242 -1.90612 D32 1.26061 -0.00003 -0.00149 -0.00025 -0.00174 1.25886 D33 0.23066 -0.00002 -0.00219 -0.00026 -0.00245 0.22821 D34 -2.88822 -0.00003 -0.00130 -0.00046 -0.00177 -2.88999 D35 2.25627 -0.00002 -0.00241 -0.00003 -0.00244 2.25383 D36 -0.86262 -0.00003 -0.00152 -0.00023 -0.00176 -0.86437 D37 0.74202 -0.00002 0.00099 -0.00173 -0.00074 0.74129 D38 2.86619 -0.00001 0.00096 -0.00174 -0.00078 2.86541 D39 -1.32267 -0.00002 0.00099 -0.00188 -0.00089 -1.32357 D40 -2.42280 -0.00001 0.00009 -0.00152 -0.00144 -2.42423 D41 -0.29864 -0.00001 0.00006 -0.00153 -0.00147 -0.30011 D42 1.79569 -0.00002 0.00009 -0.00168 -0.00159 1.79410 D43 -2.14259 0.00004 -0.00004 0.00026 0.00021 -2.14238 D44 1.02107 0.00003 0.00081 0.00005 0.00087 1.02194 D45 1.99470 0.00002 0.00199 -0.00071 0.00128 1.99599 D46 1.12032 0.00002 0.00145 0.00205 0.00350 1.12382 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009149 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-6.974357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375901 -1.078533 -1.063228 2 1 0 -1.678582 -0.757214 -2.059612 3 1 0 -0.408401 -1.561995 -1.158801 4 1 0 -2.100012 -1.805195 -0.696861 5 6 0 -1.342735 0.127701 -0.134670 6 6 0 -0.258956 1.161435 -0.531383 7 1 0 -0.449160 2.078068 0.029697 8 1 0 -0.424793 1.394109 -1.588599 9 6 0 1.168982 0.783740 -0.323435 10 1 0 0.484122 -0.638258 1.947621 11 6 0 2.017962 1.405414 0.730835 12 1 0 1.475486 1.511739 1.674389 13 1 0 2.913021 0.810840 0.898043 14 1 0 2.327211 2.415178 0.439062 15 6 0 -2.701740 0.818767 -0.118867 16 1 0 -2.725425 1.605780 0.634313 17 1 0 -2.895788 1.266014 -1.093006 18 1 0 -3.491303 0.101718 0.099971 19 8 0 -1.208609 -0.275648 1.238094 20 8 0 -0.105791 -1.165010 1.399081 21 1 0 1.411698 -1.640396 0.004539 22 8 0 1.686801 -0.123901 -1.138148 23 8 0 2.228881 -1.294096 -0.383189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089790 0.000000 3 H 1.085784 1.752852 0.000000 4 H 1.089312 1.770016 1.770335 0.000000 5 C 1.522603 2.145057 2.185612 2.150725 0.000000 6 C 2.558883 2.834084 2.798760 3.495392 1.549375 7 H 3.466622 3.730351 3.829393 4.281698 2.151610 8 H 2.700847 2.534172 2.987230 3.719825 2.135490 9 C 3.239102 3.673890 2.947617 4.186688 2.602834 10 H 3.566334 4.555145 3.361509 3.877212 2.874027 11 C 4.572413 5.111554 4.273579 5.413321 3.698099 12 H 4.725935 5.388790 4.585176 5.423013 3.623620 13 H 5.080469 5.682370 4.570864 5.875191 4.432226 14 H 5.308101 5.688042 5.084747 6.221108 4.362365 15 C 2.499883 2.701307 3.465386 2.753422 1.524703 16 H 3.450855 3.733210 4.314935 3.714555 2.165152 17 H 2.794252 2.551347 3.766837 3.197267 2.150846 18 H 2.687183 2.947460 3.722464 2.491375 2.161499 19 O 2.443091 3.365657 2.835512 2.622626 1.437066 20 O 2.771935 3.821325 2.606134 2.963061 2.356591 21 H 3.037519 3.819758 2.161542 3.584861 3.276041 22 O 3.208906 3.546263 2.541341 4.166706 3.201306 23 O 3.674694 4.285662 2.761992 4.370233 3.852235 6 7 8 9 10 6 C 0.000000 7 H 1.091423 0.000000 8 H 1.095146 1.757064 0.000000 9 C 1.491611 2.101992 2.124455 0.000000 10 H 3.152225 3.453676 4.178695 2.765648 0.000000 11 C 2.614781 2.651556 3.368524 1.489540 2.830164 12 H 2.827797 2.594225 3.777828 2.148308 2.383264 13 H 3.496801 3.696505 4.202927 2.129417 3.016795 14 H 3.033463 2.826563 3.567565 2.141141 3.872493 15 C 2.500957 2.584962 2.770490 3.876283 4.067310 16 H 2.764011 2.402082 3.206095 4.093829 4.130578 17 H 2.698007 2.811740 2.523457 4.164995 4.929042 18 H 3.459722 3.628434 3.731625 4.728920 4.445827 19 O 2.469433 2.752629 3.375299 3.035394 1.870896 20 O 3.026962 3.537043 3.946781 2.896504 0.962476 21 H 3.305836 4.158173 3.888316 2.458234 2.374920 22 O 2.409611 3.282508 2.639335 1.325031 3.351563 23 O 3.498704 4.325953 3.965028 2.333315 2.984457 11 12 13 14 15 11 C 0.000000 12 H 1.093563 0.000000 13 H 1.087477 1.777773 0.000000 14 H 1.095624 1.751477 1.768541 0.000000 15 C 4.831329 4.598391 5.706112 5.305673 0.000000 16 H 4.748598 4.328771 5.700312 5.120780 1.089601 17 H 5.243164 5.179469 6.157412 5.563051 1.089326 18 H 5.696457 5.397773 6.492699 6.270741 1.088788 19 O 3.673424 3.254147 4.275971 4.514535 2.295328 20 O 3.400582 3.121092 3.642561 4.433834 3.602567 21 H 3.189360 3.567691 3.010129 4.180270 4.794068 22 O 2.437533 3.260420 2.554101 3.056900 4.602918 23 O 2.927949 3.560048 2.557413 3.800590 5.370762 16 17 18 19 20 16 H 0.000000 17 H 1.768642 0.000000 18 H 1.770394 1.770146 0.000000 19 O 2.490995 3.264556 2.578454 0.000000 20 O 3.889040 4.461441 3.841091 1.425864 0.000000 21 H 5.296231 5.310956 5.204180 3.201594 2.115068 22 O 5.059759 4.788949 5.328847 3.748727 3.276405 23 O 5.830073 5.772369 5.907813 3.934734 2.940042 21 22 23 21 H 0.000000 22 O 1.918638 0.000000 23 O 0.968527 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346756 -1.206330 -0.972228 2 1 0 -1.642515 -0.978097 -1.995985 3 1 0 -0.369790 -1.678182 -1.014892 4 1 0 -2.062529 -1.911904 -0.552188 5 6 0 -1.346431 0.076122 -0.151473 6 6 0 -0.276088 1.091623 -0.624429 7 1 0 -0.489385 2.049666 -0.147079 8 1 0 -0.432716 1.228838 -1.699595 9 6 0 1.155544 0.759940 -0.368854 10 1 0 0.467342 -0.472733 2.009319 11 6 0 1.980185 1.486162 0.636780 12 1 0 1.424135 1.663618 1.561548 13 1 0 2.883383 0.925023 0.864733 14 1 0 2.275284 2.472472 0.261943 15 6 0 -2.717457 0.740585 -0.210575 16 1 0 -2.764406 1.589231 0.471207 17 1 0 -2.907100 1.098195 -1.221901 18 1 0 -3.496985 0.030606 0.060949 19 8 0 -1.222466 -0.204390 1.252488 20 8 0 -0.106302 -1.055838 1.502090 21 1 0 1.436672 -1.621801 0.170764 22 8 0 1.699403 -0.205000 -1.096050 23 8 0 2.252445 -1.295216 -0.236547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8812290 0.9669164 0.9182903 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6897094801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6730162035 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002071 0.000091 0.000304 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165604965 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 0.000014503 -0.000014086 0.000022512 2 1 -0.000004636 0.000008386 -0.000007313 3 1 0.000003932 -0.000004555 -0.000012809 4 1 -0.000011471 -0.000004812 0.000002968 5 6 0.000004678 -0.000026114 0.000001984 6 6 0.000023277 -0.000008496 -0.000004060 7 1 -0.000008933 -0.000003399 0.000008065 8 1 -0.000000478 0.000013308 -0.000010882 9 6 -0.000070201 0.000060803 0.000109997 10 1 0.000026449 0.000019833 0.000014850 11 6 -0.000000063 -0.000006978 -0.000008974 12 1 -0.000006034 0.000002606 -0.000000926 13 1 0.000007625 -0.000008388 0.000008990 14 1 0.000025412 0.000007846 -0.000007520 15 6 -0.000019909 -0.000004648 -0.000006299 16 1 -0.000003687 0.000008187 0.000008903 17 1 0.000002065 0.000005688 -0.000005531 18 1 -0.000008068 -0.000002027 0.000001522 19 8 0.000024571 -0.000007021 -0.000012172 20 8 -0.000047856 0.000010641 -0.000042726 21 1 -0.000031907 0.000001699 0.000014996 22 8 -0.004752449 0.010319180 -0.006756534 23 8 0.004833178 -0.010367651 0.006680960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010367651 RMS 0.002252980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013241036 RMS 0.001292323 Search for a local minimum. Step number 13 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 13 DE= -9.06D-07 DEPred=-6.97D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.02D-03 DXMaxT set to 2.25D-01 ITU= 0 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00121 0.00285 0.00363 0.00568 0.00675 Eigenvalues --- 0.00898 0.01290 0.01736 0.02599 0.03943 Eigenvalues --- 0.04647 0.05148 0.05387 0.05545 0.05637 Eigenvalues --- 0.05757 0.05970 0.06921 0.07205 0.07292 Eigenvalues --- 0.08248 0.10145 0.13548 0.15764 0.15849 Eigenvalues --- 0.15973 0.15998 0.16001 0.16009 0.16022 Eigenvalues --- 0.16053 0.16116 0.16134 0.17091 0.18031 Eigenvalues --- 0.19351 0.23608 0.25590 0.26555 0.27108 Eigenvalues --- 0.29324 0.30061 0.31778 0.32657 0.33360 Eigenvalues --- 0.33603 0.33809 0.34068 0.34168 0.34208 Eigenvalues --- 0.34234 0.34289 0.34386 0.34411 0.35298 Eigenvalues --- 0.35907 0.37877 0.40420 0.50014 0.52365 Eigenvalues --- 0.59028 0.604431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.60659522D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20148 -0.09104 -0.19615 0.07092 0.01480 Iteration 1 RMS(Cart)= 0.00087450 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00001 0.00000 0.00001 0.00000 2.05941 R2 2.05183 0.00001 -0.00003 0.00000 -0.00003 2.05181 R3 2.05850 0.00001 -0.00002 0.00002 0.00001 2.05851 R4 2.87730 0.00001 -0.00001 -0.00001 -0.00001 2.87729 R5 2.92790 0.00002 -0.00004 0.00012 0.00008 2.92798 R6 2.88127 0.00003 0.00002 0.00009 0.00011 2.88138 R7 2.71566 -0.00004 0.00000 -0.00012 -0.00012 2.71554 R8 2.06249 0.00000 0.00002 -0.00002 -0.00001 2.06249 R9 2.06953 0.00001 0.00000 0.00002 0.00002 2.06954 R10 2.81874 0.00001 -0.00004 0.00001 -0.00003 2.81870 R11 2.81482 0.00000 -0.00005 0.00000 -0.00005 2.81477 R12 2.50395 0.00009 0.00011 0.00017 0.00028 2.50422 R13 1.81882 0.00004 -0.00003 0.00004 0.00000 1.81882 R14 2.06653 0.00000 -0.00002 -0.00002 -0.00004 2.06650 R15 2.05503 0.00001 0.00000 0.00002 0.00002 2.05505 R16 2.07043 0.00002 -0.00001 0.00003 0.00002 2.07045 R17 2.05905 0.00001 -0.00001 0.00002 0.00001 2.05906 R18 2.05853 0.00001 -0.00001 0.00000 -0.00001 2.05852 R19 2.05751 0.00001 -0.00002 0.00001 -0.00001 2.05750 R20 2.69449 -0.00004 0.00007 -0.00006 0.00000 2.69450 R21 1.83025 0.00003 -0.00003 0.00005 0.00001 1.83027 R22 2.82397 0.01324 0.00000 0.00000 0.00000 2.82397 A1 1.87370 0.00000 0.00000 0.00000 0.00000 1.87370 A2 1.89606 0.00000 -0.00002 -0.00004 -0.00006 1.89601 A3 1.90715 -0.00001 -0.00002 -0.00015 -0.00017 1.90698 A4 1.90170 0.00000 0.00004 0.00007 0.00011 1.90181 A5 1.96819 0.00002 0.00007 0.00012 0.00018 1.96838 A6 1.91542 -0.00001 -0.00007 0.00000 -0.00006 1.91536 A7 1.96888 0.00002 0.00013 0.00013 0.00026 1.96914 A8 1.92407 -0.00002 -0.00007 0.00003 -0.00003 1.92404 A9 1.94146 0.00000 0.00009 -0.00012 -0.00003 1.94143 A10 1.90046 0.00001 -0.00007 0.00013 0.00006 1.90052 A11 1.94612 -0.00003 -0.00011 -0.00017 -0.00028 1.94583 A12 1.77267 0.00001 0.00001 -0.00002 -0.00001 1.77266 A13 1.88264 0.00000 -0.00012 -0.00009 -0.00021 1.88243 A14 1.85772 0.00001 0.00009 0.00009 0.00019 1.85791 A15 2.05443 -0.00004 -0.00002 -0.00005 -0.00007 2.05436 A16 1.86654 -0.00001 -0.00005 0.00001 -0.00003 1.86651 A17 1.88370 0.00001 0.00009 -0.00006 0.00003 1.88373 A18 1.91065 0.00002 0.00000 0.00009 0.00009 1.91074 A19 2.13960 0.00005 0.00014 0.00021 0.00035 2.13995 A20 2.05087 -0.00001 -0.00006 -0.00012 -0.00018 2.05069 A21 2.09248 -0.00004 -0.00009 -0.00010 -0.00019 2.09229 A22 1.94823 0.00000 0.00001 -0.00003 -0.00002 1.94821 A23 1.92810 0.00000 -0.00003 -0.00001 -0.00004 1.92806 A24 1.93589 0.00001 0.00002 0.00007 0.00009 1.93598 A25 1.90581 0.00000 -0.00003 0.00002 -0.00001 1.90580 A26 1.85478 0.00001 0.00007 0.00006 0.00012 1.85491 A27 1.88865 -0.00001 -0.00003 -0.00011 -0.00014 1.88852 A28 1.93255 0.00000 -0.00004 0.00000 -0.00004 1.93251 A29 1.91304 0.00000 -0.00001 -0.00002 -0.00002 1.91302 A30 1.92832 0.00001 0.00003 0.00005 0.00008 1.92839 A31 1.89412 0.00000 -0.00002 -0.00002 -0.00004 1.89409 A32 1.89757 0.00000 0.00003 -0.00003 0.00000 1.89757 A33 1.89753 0.00000 0.00001 0.00002 0.00003 1.89756 A34 1.93383 -0.00007 0.00003 -0.00012 -0.00008 1.93374 A35 1.76913 0.00001 -0.00001 0.00004 0.00003 1.76916 A36 1.94715 -0.00003 -0.00014 0.00005 -0.00009 1.94706 A37 1.74789 -0.00002 0.00003 -0.00014 -0.00011 1.74778 D1 -1.13859 -0.00002 -0.00003 -0.00086 -0.00088 -1.13948 D2 0.99007 0.00000 -0.00008 -0.00057 -0.00065 0.98942 D3 2.94265 0.00001 -0.00005 -0.00063 -0.00069 2.94196 D4 0.94367 -0.00002 0.00000 -0.00089 -0.00089 0.94278 D5 3.07233 0.00000 -0.00005 -0.00060 -0.00065 3.07168 D6 -1.25827 0.00001 -0.00003 -0.00067 -0.00069 -1.25896 D7 3.06722 -0.00001 0.00005 -0.00072 -0.00067 3.06655 D8 -1.08730 0.00001 0.00000 -0.00043 -0.00043 -1.08774 D9 0.86528 0.00001 0.00002 -0.00050 -0.00048 0.86481 D10 2.92119 0.00000 0.00054 0.00002 0.00057 2.92176 D11 0.92312 0.00000 0.00061 0.00000 0.00061 0.92374 D12 -1.22712 -0.00001 0.00055 -0.00016 0.00038 -1.22673 D13 0.77928 0.00000 0.00059 -0.00020 0.00038 0.77967 D14 -1.21879 0.00000 0.00066 -0.00023 0.00043 -1.21836 D15 2.91416 -0.00001 0.00059 -0.00039 0.00020 2.91436 D16 -1.16254 -0.00001 0.00068 -0.00017 0.00051 -1.16204 D17 3.12257 -0.00001 0.00074 -0.00019 0.00055 3.12312 D18 0.97233 -0.00002 0.00068 -0.00036 0.00032 0.97265 D19 3.01823 -0.00001 -0.00009 -0.00067 -0.00076 3.01747 D20 -1.17582 -0.00001 -0.00014 -0.00071 -0.00085 -1.17667 D21 0.91489 -0.00001 -0.00011 -0.00067 -0.00078 0.91411 D22 -1.09633 0.00001 -0.00002 -0.00040 -0.00041 -1.09674 D23 0.99281 0.00001 -0.00007 -0.00043 -0.00050 0.99231 D24 3.08351 0.00001 -0.00004 -0.00039 -0.00043 3.08308 D25 0.95865 -0.00001 -0.00017 -0.00055 -0.00071 0.95794 D26 3.04779 -0.00001 -0.00022 -0.00058 -0.00080 3.04699 D27 -1.14469 -0.00001 -0.00019 -0.00054 -0.00073 -1.14542 D28 0.90667 0.00001 0.00025 -0.00020 0.00005 0.90673 D29 -1.30779 0.00001 0.00009 -0.00014 -0.00005 -1.30784 D30 2.95368 0.00000 0.00022 -0.00022 0.00000 2.95368 D31 -1.90612 0.00000 -0.00130 0.00012 -0.00118 -1.90730 D32 1.25886 0.00000 -0.00079 0.00061 -0.00018 1.25868 D33 0.22821 -0.00002 -0.00141 -0.00008 -0.00149 0.22672 D34 -2.88999 -0.00001 -0.00090 0.00041 -0.00049 -2.89048 D35 2.25383 -0.00001 -0.00141 -0.00005 -0.00146 2.25237 D36 -0.86437 -0.00001 -0.00090 0.00044 -0.00046 -0.86483 D37 0.74129 -0.00001 0.00010 -0.00137 -0.00127 0.74002 D38 2.86541 -0.00001 0.00005 -0.00137 -0.00132 2.86409 D39 -1.32357 -0.00002 0.00000 -0.00147 -0.00146 -1.32503 D40 -2.42423 -0.00001 -0.00041 -0.00188 -0.00229 -2.42653 D41 -0.30011 -0.00001 -0.00047 -0.00188 -0.00235 -0.30246 D42 1.79410 -0.00002 -0.00051 -0.00198 -0.00249 1.79161 D43 -2.14238 0.00001 -0.00011 0.00013 0.00002 -2.14235 D44 1.02194 0.00000 0.00038 0.00061 0.00099 1.02293 D45 1.99599 -0.00001 -0.00086 0.00050 -0.00035 1.99563 D46 1.12382 -0.00002 0.00024 -0.00083 -0.00058 1.12324 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004174 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-1.365792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375779 -1.078682 -1.063285 2 1 0 -1.679073 -0.757340 -2.059476 3 1 0 -0.408157 -1.561760 -1.159403 4 1 0 -2.099522 -1.805592 -0.696674 5 6 0 -1.342846 0.127561 -0.134741 6 6 0 -0.259025 1.161538 -0.530879 7 1 0 -0.449413 2.077760 0.030804 8 1 0 -0.424720 1.394966 -1.587961 9 6 0 1.168855 0.783724 -0.322863 10 1 0 0.484073 -0.638051 1.947299 11 6 0 2.018490 1.405670 0.730681 12 1 0 1.476013 1.513948 1.673990 13 1 0 2.912709 0.810078 0.898817 14 1 0 2.329322 2.414581 0.437603 15 6 0 -2.702012 0.818443 -0.119085 16 1 0 -2.726106 1.604949 0.634620 17 1 0 -2.895634 1.266371 -1.092990 18 1 0 -3.491620 0.101193 0.098902 19 8 0 -1.208838 -0.275781 1.237968 20 8 0 -0.105878 -1.164970 1.398957 21 1 0 1.411155 -1.640171 0.004764 22 8 0 1.686570 -0.123852 -1.137953 23 8 0 2.228405 -1.294327 -0.383250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089791 0.000000 3 H 1.085770 1.752841 0.000000 4 H 1.089315 1.769983 1.770393 0.000000 5 C 1.522596 2.144924 2.185722 2.150675 0.000000 6 C 2.559136 2.834649 2.798863 3.495537 1.549420 7 H 3.466743 3.730834 3.829413 4.281647 2.151489 8 H 2.701616 2.535379 2.987669 3.720609 2.135678 9 C 3.239126 3.674424 2.947552 4.186476 2.602803 10 H 3.566065 4.554961 3.361683 3.876688 2.873793 11 C 4.572895 5.112294 4.273953 5.413646 3.698796 12 H 4.727274 5.389998 4.586741 5.424375 3.624851 13 H 5.080195 5.682671 4.570562 5.874502 4.432135 14 H 5.308796 5.688911 5.084831 6.221825 4.363812 15 C 2.499898 2.700854 3.465458 2.753572 1.524761 16 H 3.450817 3.732940 4.315027 3.714396 2.165180 17 H 2.794658 2.551376 3.766999 3.198095 2.150879 18 H 2.686926 2.946354 3.722432 2.491327 2.161600 19 O 2.443007 3.365435 2.835881 2.622304 1.437001 20 O 2.771774 3.821238 2.606535 2.962547 2.356471 21 H 3.036939 3.819684 2.161326 3.583885 3.275493 22 O 3.208622 3.546556 2.540850 4.166230 3.201094 23 O 3.674110 4.285611 2.761411 4.369276 3.851928 6 7 8 9 10 6 C 0.000000 7 H 1.091420 0.000000 8 H 1.095156 1.757048 0.000000 9 C 1.491594 2.101999 2.124517 0.000000 10 H 3.151521 3.452533 4.178173 2.764780 0.000000 11 C 2.614996 2.651806 3.368307 1.489514 2.830440 12 H 2.827720 2.593301 3.777204 2.148254 2.385319 13 H 3.496777 3.696529 4.202926 2.129372 3.015737 14 H 3.034405 2.828480 3.567530 2.141188 3.873331 15 C 2.501096 2.585063 2.770566 3.876383 4.067242 16 H 2.764325 2.402390 3.206297 4.094131 4.130306 17 H 2.697901 2.811630 2.523282 4.164867 4.928752 18 H 3.459860 3.628564 3.731653 4.729034 4.446256 19 O 2.469180 2.751931 3.375220 3.035156 1.870919 20 O 3.026609 3.536263 3.946722 2.896035 0.962478 21 H 3.305448 4.157571 3.888350 2.457908 2.374272 22 O 2.409586 3.282607 2.639481 1.325177 3.350997 23 O 3.498624 4.325866 3.965185 2.333364 2.984100 11 12 13 14 15 11 C 0.000000 12 H 1.093543 0.000000 13 H 1.087486 1.777757 0.000000 14 H 1.095634 1.751550 1.768471 0.000000 15 C 4.832192 4.599429 5.706250 5.307719 0.000000 16 H 4.749751 4.329709 5.700689 5.123639 1.089607 17 H 5.243452 5.179650 6.157300 5.564285 1.089321 18 H 5.697553 5.399459 6.492905 6.272946 1.088782 19 O 3.674270 3.256021 4.275659 4.516327 2.295318 20 O 3.401135 3.123239 3.641816 4.434815 3.602539 21 H 3.189507 3.569171 3.009603 4.179879 4.793565 22 O 2.437499 3.260942 2.554226 3.056002 4.602789 23 O 2.928291 3.561564 2.557438 3.799998 5.370530 16 17 18 19 20 16 H 0.000000 17 H 1.768618 0.000000 18 H 1.770392 1.770154 0.000000 19 O 2.490638 3.264487 2.578890 0.000000 20 O 3.888735 4.461385 3.841427 1.425866 0.000000 21 H 5.295701 5.310507 5.203693 3.201049 2.114469 22 O 5.059889 4.788667 5.328613 3.748529 3.276081 23 O 5.830012 5.772060 5.907507 3.934517 2.939707 21 22 23 21 H 0.000000 22 O 1.918561 0.000000 23 O 0.968535 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346830 -1.206553 -0.971767 2 1 0 -1.643233 -0.978613 -1.995403 3 1 0 -0.369831 -1.678260 -1.014898 4 1 0 -2.062333 -1.912064 -0.551151 5 6 0 -1.346451 0.076201 -0.151498 6 6 0 -0.275926 1.091629 -0.624345 7 1 0 -0.489202 2.049525 -0.146697 8 1 0 -0.432474 1.229246 -1.699482 9 6 0 1.155606 0.759667 -0.368668 10 1 0 0.467427 -0.471866 2.009093 11 6 0 1.981105 1.486329 0.635905 12 1 0 1.425118 1.666147 1.560232 13 1 0 2.883383 0.924160 0.865006 14 1 0 2.277970 2.471513 0.259480 15 6 0 -2.717518 0.740692 -0.210882 16 1 0 -2.764674 1.589129 0.471155 17 1 0 -2.906753 1.098673 -1.222148 18 1 0 -3.497186 0.030679 0.060124 19 8 0 -1.222560 -0.203819 1.252501 20 8 0 -0.106394 -1.055202 1.502327 21 1 0 1.435925 -1.621725 0.171431 22 8 0 1.699141 -0.205607 -1.095930 23 8 0 2.251807 -1.295913 -0.236300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8812815 0.9669430 0.9182438 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6911103758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6744181811 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000025 0.000089 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165605157 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 -0.000004092 0.000014665 -0.000005320 2 1 -0.000000425 0.000000320 -0.000016941 3 1 0.000009344 -0.000004873 -0.000004787 4 1 -0.000005846 -0.000005313 0.000002812 5 6 0.000003104 -0.000005181 0.000002834 6 6 -0.000006036 -0.000007986 0.000011472 7 1 -0.000004760 0.000004977 0.000003324 8 1 0.000000149 -0.000000035 -0.000011193 9 6 -0.000030426 0.000004766 0.000020896 10 1 0.000023134 0.000021599 0.000018698 11 6 -0.000008233 -0.000006340 0.000010426 12 1 -0.000008237 0.000005510 -0.000000097 13 1 0.000008663 -0.000010871 0.000006446 14 1 0.000021603 0.000007593 -0.000008007 15 6 0.000013685 0.000004624 -0.000009084 16 1 -0.000002422 0.000005916 0.000006701 17 1 -0.000001738 0.000003138 -0.000010531 18 1 -0.000005034 -0.000007708 0.000003314 19 8 0.000027263 -0.000031329 0.000025877 20 8 -0.000050504 0.000007253 -0.000028166 21 1 -0.000024594 -0.000008103 0.000013102 22 8 -0.004764394 0.010327082 -0.006688785 23 8 0.004809797 -0.010319703 0.006657009 ------------------------------------------------------------------- Cartesian Forces: Max 0.010327082 RMS 0.002245919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013192275 RMS 0.001287470 Search for a local minimum. Step number 14 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 13 14 DE= -1.92D-07 DEPred=-1.37D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.42D-03 DXMaxT set to 2.25D-01 ITU= 0 0 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00114 0.00238 0.00302 0.00472 0.00575 Eigenvalues --- 0.00928 0.01299 0.01889 0.02655 0.03950 Eigenvalues --- 0.04806 0.05194 0.05431 0.05558 0.05670 Eigenvalues --- 0.05795 0.06044 0.06920 0.07202 0.07253 Eigenvalues --- 0.08261 0.10136 0.13722 0.15823 0.15866 Eigenvalues --- 0.15948 0.16000 0.16008 0.16016 0.16026 Eigenvalues --- 0.16066 0.16124 0.16442 0.17111 0.18087 Eigenvalues --- 0.19364 0.23277 0.25411 0.26672 0.27511 Eigenvalues --- 0.29580 0.30435 0.31742 0.32732 0.33362 Eigenvalues --- 0.33584 0.33812 0.34003 0.34171 0.34216 Eigenvalues --- 0.34240 0.34280 0.34321 0.34405 0.34818 Eigenvalues --- 0.35950 0.40359 0.40506 0.51573 0.52296 Eigenvalues --- 0.56532 0.602541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.52479901D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56223 -0.40510 -0.08082 -0.11908 0.04278 Iteration 1 RMS(Cart)= 0.00128046 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 0.00001 0.00000 0.00003 0.00003 2.05944 R2 2.05181 0.00001 -0.00003 0.00002 -0.00001 2.05180 R3 2.05851 0.00001 -0.00001 0.00001 0.00000 2.05851 R4 2.87729 0.00001 -0.00002 0.00003 0.00001 2.87730 R5 2.92798 -0.00001 0.00004 0.00003 0.00007 2.92804 R6 2.88138 0.00000 0.00007 -0.00001 0.00006 2.88145 R7 2.71554 0.00002 -0.00008 0.00003 -0.00005 2.71549 R8 2.06249 0.00001 0.00001 0.00000 0.00001 2.06249 R9 2.06954 0.00001 0.00000 0.00001 0.00001 2.06956 R10 2.81870 0.00000 -0.00005 -0.00003 -0.00008 2.81863 R11 2.81477 0.00001 -0.00006 0.00002 -0.00005 2.81473 R12 2.50422 0.00002 0.00021 0.00007 0.00028 2.50450 R13 1.81882 0.00004 -0.00003 0.00005 0.00002 1.81884 R14 2.06650 0.00000 -0.00004 -0.00002 -0.00005 2.06644 R15 2.05505 0.00001 0.00001 0.00004 0.00005 2.05510 R16 2.07045 0.00002 0.00000 0.00004 0.00004 2.07049 R17 2.05906 0.00001 0.00000 0.00002 0.00002 2.05907 R18 2.05852 0.00001 -0.00001 0.00002 0.00000 2.05852 R19 2.05750 0.00001 -0.00002 0.00002 -0.00001 2.05749 R20 2.69450 -0.00004 0.00006 -0.00010 -0.00003 2.69446 R21 1.83027 0.00003 -0.00002 0.00004 0.00002 1.83029 R22 2.82397 0.01319 0.00000 0.00000 0.00000 2.82397 A1 1.87370 -0.00001 0.00000 -0.00003 -0.00002 1.87367 A2 1.89601 0.00000 -0.00005 -0.00002 -0.00006 1.89594 A3 1.90698 0.00001 -0.00012 0.00002 -0.00011 1.90687 A4 1.90181 0.00000 0.00009 0.00002 0.00010 1.90191 A5 1.96838 0.00000 0.00014 0.00001 0.00015 1.96853 A6 1.91536 0.00000 -0.00006 0.00000 -0.00007 1.91530 A7 1.96914 0.00000 0.00019 -0.00008 0.00011 1.96925 A8 1.92404 0.00000 -0.00005 -0.00002 -0.00007 1.92398 A9 1.94143 0.00001 0.00004 0.00007 0.00011 1.94154 A10 1.90052 0.00000 0.00000 -0.00003 -0.00003 1.90050 A11 1.94583 -0.00001 -0.00021 0.00002 -0.00019 1.94564 A12 1.77266 0.00000 0.00002 0.00004 0.00005 1.77272 A13 1.88243 0.00000 -0.00018 0.00003 -0.00014 1.88228 A14 1.85791 0.00000 0.00016 -0.00002 0.00014 1.85805 A15 2.05436 -0.00001 -0.00008 -0.00006 -0.00014 2.05421 A16 1.86651 0.00000 -0.00003 0.00005 0.00002 1.86653 A17 1.88373 0.00001 0.00008 0.00002 0.00010 1.88383 A18 1.91074 0.00001 0.00005 -0.00001 0.00004 1.91078 A19 2.13995 0.00002 0.00028 0.00014 0.00042 2.14038 A20 2.05069 0.00001 -0.00015 -0.00005 -0.00020 2.05049 A21 2.09229 -0.00002 -0.00015 -0.00009 -0.00024 2.09205 A22 1.94821 0.00000 -0.00002 -0.00005 -0.00006 1.94815 A23 1.92806 0.00000 -0.00003 -0.00003 -0.00006 1.92800 A24 1.93598 0.00000 0.00006 0.00006 0.00011 1.93610 A25 1.90580 0.00000 -0.00002 0.00007 0.00005 1.90585 A26 1.85491 0.00000 0.00010 0.00008 0.00018 1.85509 A27 1.88852 -0.00001 -0.00010 -0.00013 -0.00022 1.88829 A28 1.93251 0.00000 -0.00006 0.00000 -0.00006 1.93245 A29 1.91302 0.00000 -0.00001 0.00002 0.00001 1.91302 A30 1.92839 0.00000 0.00007 -0.00003 0.00004 1.92843 A31 1.89409 0.00000 -0.00004 0.00001 -0.00003 1.89406 A32 1.89757 0.00000 0.00002 -0.00002 0.00000 1.89756 A33 1.89756 0.00000 0.00002 0.00002 0.00004 1.89760 A34 1.93374 -0.00002 -0.00002 -0.00001 -0.00003 1.93371 A35 1.76916 0.00000 0.00002 0.00001 0.00002 1.76918 A36 1.94706 -0.00002 -0.00012 -0.00003 -0.00015 1.94691 A37 1.74778 0.00000 -0.00003 0.00004 0.00002 1.74780 D1 -1.13948 0.00000 -0.00072 -0.00045 -0.00118 -1.14065 D2 0.98942 0.00000 -0.00063 -0.00056 -0.00118 0.98824 D3 2.94196 0.00000 -0.00061 -0.00048 -0.00109 2.94087 D4 0.94278 0.00000 -0.00071 -0.00047 -0.00118 0.94160 D5 3.07168 0.00000 -0.00062 -0.00057 -0.00119 3.07049 D6 -1.25896 0.00000 -0.00061 -0.00050 -0.00110 -1.26006 D7 3.06655 0.00000 -0.00055 -0.00044 -0.00099 3.06556 D8 -1.08774 0.00000 -0.00046 -0.00054 -0.00100 -1.08874 D9 0.86481 0.00000 -0.00045 -0.00047 -0.00091 0.86389 D10 2.92176 0.00000 0.00052 -0.00045 0.00007 2.92183 D11 0.92374 -0.00001 0.00056 -0.00051 0.00004 0.92378 D12 -1.22673 0.00000 0.00041 -0.00044 -0.00003 -1.22676 D13 0.77967 0.00000 0.00045 -0.00035 0.00010 0.77977 D14 -1.21836 0.00000 0.00049 -0.00042 0.00007 -1.21828 D15 2.91436 0.00000 0.00035 -0.00034 0.00000 2.91436 D16 -1.16204 0.00000 0.00054 -0.00040 0.00015 -1.16189 D17 3.12312 0.00000 0.00058 -0.00046 0.00012 3.12324 D18 0.97265 0.00000 0.00044 -0.00039 0.00005 0.97270 D19 3.01747 0.00000 -0.00060 -0.00009 -0.00069 3.01678 D20 -1.17667 0.00001 -0.00069 -0.00006 -0.00076 -1.17742 D21 0.91411 0.00001 -0.00063 -0.00004 -0.00067 0.91343 D22 -1.09674 0.00000 -0.00040 -0.00022 -0.00061 -1.09735 D23 0.99231 0.00000 -0.00049 -0.00019 -0.00068 0.99163 D24 3.08308 0.00000 -0.00042 -0.00017 -0.00060 3.08248 D25 0.95794 0.00000 -0.00063 -0.00018 -0.00081 0.95713 D26 3.04699 0.00000 -0.00072 -0.00016 -0.00088 3.04611 D27 -1.14542 0.00000 -0.00066 -0.00014 -0.00080 -1.14622 D28 0.90673 0.00000 -0.00005 -0.00016 -0.00021 0.90651 D29 -1.30784 0.00001 -0.00016 -0.00013 -0.00030 -1.30813 D30 2.95368 0.00000 -0.00008 -0.00013 -0.00021 2.95347 D31 -1.90730 0.00000 -0.00110 0.00049 -0.00061 -1.90791 D32 1.25868 0.00000 -0.00037 0.00054 0.00017 1.25886 D33 0.22672 0.00000 -0.00133 0.00050 -0.00083 0.22590 D34 -2.89048 0.00000 -0.00060 0.00056 -0.00004 -2.89052 D35 2.25237 0.00000 -0.00130 0.00057 -0.00073 2.25163 D36 -0.86483 0.00000 -0.00057 0.00062 0.00005 -0.86478 D37 0.74002 -0.00001 -0.00084 -0.00226 -0.00310 0.73692 D38 2.86409 -0.00001 -0.00089 -0.00223 -0.00312 2.86097 D39 -1.32503 -0.00001 -0.00100 -0.00237 -0.00337 -1.32840 D40 -2.42653 -0.00001 -0.00158 -0.00232 -0.00390 -2.43043 D41 -0.30246 -0.00001 -0.00164 -0.00229 -0.00392 -0.30638 D42 1.79161 -0.00001 -0.00174 -0.00243 -0.00417 1.78744 D43 -2.14235 -0.00001 0.00001 -0.00014 -0.00013 -2.14248 D44 1.02293 -0.00001 0.00071 -0.00009 0.00063 1.02356 D45 1.99563 -0.00001 -0.00041 -0.00027 -0.00068 1.99495 D46 1.12324 0.00000 -0.00025 0.00027 0.00003 1.12326 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006599 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-1.362013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375680 -1.078749 -1.063357 2 1 0 -1.680119 -0.757425 -2.059221 3 1 0 -0.407821 -1.561138 -1.160486 4 1 0 -2.098663 -1.806163 -0.696241 5 6 0 -1.342910 0.127420 -0.134701 6 6 0 -0.259184 1.161653 -0.530565 7 1 0 -0.449859 2.077666 0.031367 8 1 0 -0.424709 1.395361 -1.587619 9 6 0 1.168631 0.783863 -0.322355 10 1 0 0.484401 -0.637971 1.946648 11 6 0 2.018745 1.405855 0.730741 12 1 0 1.475545 1.517440 1.673214 13 1 0 2.911279 0.808300 0.901004 14 1 0 2.332708 2.413293 0.435861 15 6 0 -2.702204 0.818128 -0.119131 16 1 0 -2.726648 1.604107 0.635124 17 1 0 -2.895462 1.266759 -1.092787 18 1 0 -3.491834 0.100663 0.098053 19 8 0 -1.208837 -0.275873 1.237989 20 8 0 -0.105919 -1.165100 1.398889 21 1 0 1.410913 -1.640116 0.004572 22 8 0 1.686403 -0.123550 -1.137833 23 8 0 2.228191 -1.294169 -0.383321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089806 0.000000 3 H 1.085764 1.752833 0.000000 4 H 1.089315 1.769956 1.770453 0.000000 5 C 1.522603 2.144863 2.185830 2.150635 0.000000 6 C 2.559264 2.835261 2.798658 3.495577 1.549455 7 H 3.466774 3.731198 3.829253 4.281599 2.151414 8 H 2.701928 2.536326 2.987242 3.721079 2.135822 9 C 3.239124 3.675276 2.947320 4.186076 2.602685 10 H 3.565714 4.554822 3.361931 3.875791 2.873482 11 C 4.573201 5.113245 4.274110 5.413537 3.699204 12 H 4.728478 5.391132 4.588526 5.425460 3.625521 13 H 5.079143 5.682902 4.569509 5.872489 4.431073 14 H 5.309817 5.690490 5.084775 6.222742 4.365882 15 C 2.499874 2.700180 3.465475 2.753946 1.524795 16 H 3.450749 3.732499 4.315084 3.714410 2.165172 17 H 2.794998 2.551152 3.766954 3.199216 2.150916 18 H 2.686632 2.944904 3.722450 2.491548 2.161658 19 O 2.443081 3.365353 2.836586 2.621989 1.436976 20 O 2.771716 3.821366 2.607373 2.961682 2.356407 21 H 3.036561 3.820061 2.161340 3.582713 3.275228 22 O 3.208474 3.547425 2.540265 4.165682 3.200936 23 O 3.673791 4.286214 2.761127 4.368263 3.851686 6 7 8 9 10 6 C 0.000000 7 H 1.091424 0.000000 8 H 1.095162 1.757068 0.000000 9 C 1.491554 2.102037 2.124513 0.000000 10 H 3.150897 3.451931 4.177555 2.763722 0.000000 11 C 2.615242 2.652256 3.368289 1.489490 2.830171 12 H 2.827103 2.591659 3.776096 2.148169 2.388081 13 H 3.496582 3.696595 4.203178 2.129326 3.012443 14 H 3.036196 2.831774 3.568474 2.141264 3.874136 15 C 2.501127 2.584984 2.770674 3.876318 4.067200 16 H 2.764593 2.402612 3.206724 4.094235 4.130114 17 H 2.697610 2.811096 2.523096 4.164565 4.928451 18 H 3.459897 3.628580 3.731620 4.728999 4.446720 19 O 2.469030 2.751569 3.375195 3.034810 1.870927 20 O 3.026560 3.536092 3.946748 2.895792 0.962488 21 H 3.305375 4.157535 3.888277 2.457896 2.373685 22 O 2.409528 3.282681 2.639354 1.325326 3.350144 23 O 3.498539 4.325875 3.965071 2.333366 2.983314 11 12 13 14 15 11 C 0.000000 12 H 1.093515 0.000000 13 H 1.087510 1.777786 0.000000 14 H 1.095654 1.751663 1.768363 0.000000 15 C 4.832708 4.599470 5.705433 5.310641 0.000000 16 H 4.750495 4.329384 5.700020 5.127531 1.089615 17 H 5.243475 5.178735 6.156592 5.566423 1.089323 18 H 5.698272 5.400300 6.491944 6.275959 1.088779 19 O 3.674616 3.257499 4.273681 4.518580 2.295377 20 O 3.401534 3.126068 3.639462 4.436127 3.602537 21 H 3.189784 3.571933 3.008227 4.179215 4.793328 22 O 2.437437 3.261793 2.554510 3.054472 4.602649 23 O 2.928333 3.563841 2.556653 3.798323 5.370325 16 17 18 19 20 16 H 0.000000 17 H 1.768609 0.000000 18 H 1.770395 1.770181 0.000000 19 O 2.490285 3.264496 2.579400 0.000000 20 O 3.888453 4.461383 3.841712 1.425849 0.000000 21 H 5.295469 5.310271 5.203458 3.200870 2.114365 22 O 5.059959 4.788368 5.328397 3.748353 3.276004 23 O 5.829894 5.771786 5.907280 3.934303 2.939558 21 22 23 21 H 0.000000 22 O 1.918581 0.000000 23 O 0.968547 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346931 -1.206601 -0.971578 2 1 0 -1.644490 -0.978822 -1.994932 3 1 0 -0.369778 -1.677884 -1.015725 4 1 0 -2.061775 -1.912346 -0.550235 5 6 0 -1.346452 0.076250 -0.151448 6 6 0 -0.275874 1.091674 -0.624296 7 1 0 -0.489248 2.049510 -0.146565 8 1 0 -0.432283 1.229389 -1.699447 9 6 0 1.155544 0.759551 -0.368427 10 1 0 0.467826 -0.471538 2.008466 11 6 0 1.981701 1.486284 0.635517 12 1 0 1.425017 1.669591 1.558706 13 1 0 2.882214 0.922202 0.866961 14 1 0 2.281899 2.469775 0.257251 15 6 0 -2.717529 0.740785 -0.210972 16 1 0 -2.764853 1.588883 0.471488 17 1 0 -2.906399 1.099328 -1.222111 18 1 0 -3.497317 0.030678 0.059429 19 8 0 -1.222482 -0.203465 1.252579 20 8 0 -0.106492 -1.055041 1.502437 21 1 0 1.435464 -1.621927 0.171440 22 8 0 1.698936 -0.205832 -1.095923 23 8 0 2.251409 -1.296225 -0.236280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8813037 0.9669618 0.9182342 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6920872580 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6753955720 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000023 0.000065 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165605324 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 -0.000016141 0.000027350 -0.000015073 2 1 0.000005948 -0.000003032 -0.000012502 3 1 0.000012194 -0.000006306 0.000005428 4 1 -0.000002555 -0.000008493 0.000001091 5 6 -0.000002340 0.000023597 -0.000015340 6 6 -0.000024137 -0.000006630 0.000027613 7 1 0.000003712 0.000007725 -0.000003245 8 1 -0.000003447 -0.000006884 -0.000009400 9 6 0.000011795 -0.000044712 -0.000049685 10 1 0.000018955 0.000018879 0.000019360 11 6 -0.000011024 0.000000515 0.000027308 12 1 -0.000009905 0.000005252 -0.000003532 13 1 0.000006703 -0.000008262 0.000004634 14 1 0.000016796 0.000004847 -0.000006937 15 6 0.000031613 0.000008425 0.000002991 16 1 -0.000004172 0.000003673 0.000003498 17 1 -0.000002709 -0.000002357 -0.000009949 18 1 -0.000005450 -0.000009354 0.000003993 19 8 0.000015120 -0.000045355 0.000027850 20 8 -0.000041393 0.000008478 -0.000018489 21 1 -0.000018859 -0.000003878 0.000003200 22 8 -0.004770732 0.010319465 -0.006606490 23 8 0.004790028 -0.010282945 0.006623676 ------------------------------------------------------------------- Cartesian Forces: Max 0.010319465 RMS 0.002237596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013133220 RMS 0.001281710 Search for a local minimum. Step number 15 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.66D-07 DEPred=-1.36D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.88D-03 DXMaxT set to 2.25D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00173 0.00295 0.00465 0.00564 Eigenvalues --- 0.00942 0.01300 0.01864 0.02754 0.03959 Eigenvalues --- 0.04823 0.05208 0.05451 0.05553 0.05671 Eigenvalues --- 0.05903 0.06043 0.06975 0.07199 0.07238 Eigenvalues --- 0.08282 0.10144 0.13974 0.15822 0.15845 Eigenvalues --- 0.15904 0.15994 0.16001 0.16011 0.16020 Eigenvalues --- 0.16077 0.16167 0.16621 0.17139 0.18248 Eigenvalues --- 0.19718 0.24155 0.25390 0.26924 0.27495 Eigenvalues --- 0.29565 0.30654 0.31800 0.32847 0.33361 Eigenvalues --- 0.33543 0.33798 0.33961 0.34186 0.34218 Eigenvalues --- 0.34253 0.34304 0.34395 0.34419 0.34703 Eigenvalues --- 0.36085 0.39002 0.40771 0.50605 0.53969 Eigenvalues --- 0.56441 0.608671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.47370172D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14479 -1.42284 0.16446 0.06968 0.04390 Iteration 1 RMS(Cart)= 0.00195410 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00001 0.00004 -0.00001 0.00003 2.05947 R2 2.05180 0.00001 0.00001 0.00002 0.00003 2.05182 R3 2.05851 0.00001 0.00002 0.00001 0.00002 2.05853 R4 2.87730 0.00000 0.00003 -0.00001 0.00002 2.87732 R5 2.92804 -0.00001 0.00005 0.00004 0.00008 2.92813 R6 2.88145 -0.00002 0.00004 -0.00003 0.00001 2.88146 R7 2.71549 0.00003 0.00000 -0.00002 -0.00002 2.71547 R8 2.06249 0.00000 0.00001 0.00000 0.00001 2.06250 R9 2.06956 0.00001 0.00003 -0.00001 0.00002 2.06957 R10 2.81863 0.00001 -0.00005 0.00001 -0.00004 2.81859 R11 2.81473 0.00001 -0.00001 0.00001 0.00000 2.81473 R12 2.50450 -0.00003 0.00022 0.00003 0.00025 2.50475 R13 1.81884 0.00003 0.00005 0.00001 0.00006 1.81890 R14 2.06644 0.00000 -0.00003 -0.00004 -0.00008 2.06637 R15 2.05510 0.00001 0.00005 0.00003 0.00008 2.05518 R16 2.07049 0.00001 0.00006 0.00001 0.00007 2.07055 R17 2.05907 0.00001 0.00003 0.00000 0.00003 2.05910 R18 2.05852 0.00001 0.00002 -0.00001 0.00001 2.05853 R19 2.05749 0.00001 0.00001 0.00001 0.00002 2.05752 R20 2.69446 -0.00003 -0.00009 -0.00002 -0.00011 2.69436 R21 1.83029 0.00002 0.00005 -0.00001 0.00004 1.83033 R22 2.82397 0.01313 0.00000 0.00000 0.00000 2.82397 A1 1.87367 0.00000 -0.00004 0.00001 -0.00003 1.87364 A2 1.89594 0.00000 -0.00005 0.00001 -0.00004 1.89591 A3 1.90687 0.00001 -0.00005 -0.00001 -0.00006 1.90681 A4 1.90191 0.00000 0.00007 -0.00001 0.00006 1.90197 A5 1.96853 -0.00001 0.00011 -0.00003 0.00008 1.96861 A6 1.91530 0.00000 -0.00005 0.00003 -0.00002 1.91528 A7 1.96925 -0.00001 0.00005 -0.00005 -0.00001 1.96924 A8 1.92398 0.00001 -0.00006 0.00005 -0.00001 1.92397 A9 1.94154 0.00000 0.00011 -0.00007 0.00004 1.94158 A10 1.90050 0.00000 -0.00003 0.00007 0.00004 1.90054 A11 1.94564 0.00001 -0.00012 0.00003 -0.00009 1.94555 A12 1.77272 -0.00001 0.00005 -0.00002 0.00003 1.77275 A13 1.88228 0.00000 -0.00008 0.00003 -0.00005 1.88223 A14 1.85805 -0.00001 0.00008 -0.00001 0.00007 1.85812 A15 2.05421 0.00000 -0.00012 -0.00005 -0.00017 2.05404 A16 1.86653 0.00000 0.00003 0.00002 0.00004 1.86657 A17 1.88383 0.00000 0.00008 0.00004 0.00012 1.88395 A18 1.91078 0.00000 0.00002 -0.00001 0.00001 1.91079 A19 2.14038 -0.00002 0.00034 0.00006 0.00040 2.14078 A20 2.05049 0.00002 -0.00014 -0.00002 -0.00016 2.05033 A21 2.09205 -0.00001 -0.00021 -0.00005 -0.00026 2.09179 A22 1.94815 -0.00001 -0.00005 -0.00010 -0.00015 1.94800 A23 1.92800 0.00000 -0.00006 0.00001 -0.00005 1.92795 A24 1.93610 0.00000 0.00010 0.00005 0.00015 1.93625 A25 1.90585 0.00001 0.00006 0.00010 0.00015 1.90600 A26 1.85509 0.00001 0.00016 0.00010 0.00025 1.85534 A27 1.88829 0.00000 -0.00020 -0.00015 -0.00035 1.88794 A28 1.93245 0.00001 -0.00003 0.00001 -0.00002 1.93243 A29 1.91302 0.00000 0.00001 -0.00002 0.00000 1.91302 A30 1.92843 -0.00001 0.00000 0.00001 0.00002 1.92845 A31 1.89406 0.00000 -0.00001 0.00001 0.00000 1.89406 A32 1.89756 0.00000 -0.00002 -0.00001 -0.00003 1.89754 A33 1.89760 0.00000 0.00003 0.00000 0.00003 1.89763 A34 1.93371 0.00001 -0.00003 0.00000 -0.00003 1.93368 A35 1.76918 0.00000 0.00003 0.00007 0.00009 1.76927 A36 1.94691 0.00001 -0.00012 0.00010 -0.00003 1.94688 A37 1.74780 -0.00001 0.00000 -0.00005 -0.00005 1.74775 D1 -1.14065 0.00001 -0.00082 -0.00004 -0.00086 -1.14151 D2 0.98824 0.00001 -0.00086 0.00005 -0.00081 0.98742 D3 2.94087 0.00000 -0.00077 0.00002 -0.00076 2.94011 D4 0.94160 0.00001 -0.00083 -0.00006 -0.00088 0.94072 D5 3.07049 0.00000 -0.00087 0.00004 -0.00084 3.06966 D6 -1.26006 0.00000 -0.00078 0.00000 -0.00078 -1.26084 D7 3.06556 0.00000 -0.00070 -0.00007 -0.00077 3.06479 D8 -1.08874 0.00000 -0.00075 0.00003 -0.00072 -1.08946 D9 0.86389 -0.00001 -0.00066 -0.00001 -0.00067 0.86322 D10 2.92183 0.00000 -0.00005 -0.00033 -0.00038 2.92144 D11 0.92378 0.00000 -0.00009 -0.00036 -0.00044 0.92334 D12 -1.22676 0.00000 -0.00010 -0.00029 -0.00039 -1.22715 D13 0.77977 0.00000 0.00001 -0.00041 -0.00040 0.77937 D14 -1.21828 0.00000 -0.00002 -0.00044 -0.00046 -1.21874 D15 2.91436 0.00000 -0.00003 -0.00037 -0.00040 2.91396 D16 -1.16189 0.00000 0.00003 -0.00044 -0.00041 -1.16231 D17 3.12324 0.00000 -0.00001 -0.00046 -0.00047 3.12277 D18 0.97270 0.00000 -0.00002 -0.00040 -0.00042 0.97229 D19 3.01678 0.00000 -0.00036 0.00002 -0.00034 3.01645 D20 -1.17742 0.00001 -0.00037 0.00002 -0.00035 -1.17777 D21 0.91343 0.00001 -0.00032 0.00002 -0.00030 0.91313 D22 -1.09735 -0.00001 -0.00036 0.00003 -0.00032 -1.09768 D23 0.99163 0.00000 -0.00037 0.00004 -0.00033 0.99129 D24 3.08248 0.00000 -0.00032 0.00003 -0.00029 3.08219 D25 0.95713 0.00000 -0.00048 0.00008 -0.00040 0.95674 D26 3.04611 0.00001 -0.00050 0.00009 -0.00041 3.04570 D27 -1.14622 0.00000 -0.00044 0.00008 -0.00036 -1.14658 D28 0.90651 0.00000 0.00005 -0.00011 -0.00007 0.90645 D29 -1.30813 0.00001 0.00000 -0.00001 -0.00002 -1.30815 D30 2.95347 0.00001 0.00005 -0.00010 -0.00004 2.95342 D31 -1.90791 0.00000 -0.00045 0.00067 0.00022 -1.90769 D32 1.25886 0.00000 0.00014 0.00079 0.00093 1.25979 D33 0.22590 0.00001 -0.00057 0.00070 0.00013 0.22602 D34 -2.89052 0.00001 0.00001 0.00083 0.00084 -2.88968 D35 2.25163 0.00001 -0.00049 0.00074 0.00025 2.25188 D36 -0.86478 0.00001 0.00010 0.00086 0.00096 -0.86382 D37 0.73692 -0.00001 -0.00300 -0.00256 -0.00556 0.73136 D38 2.86097 -0.00001 -0.00300 -0.00250 -0.00550 2.85546 D39 -1.32840 -0.00001 -0.00323 -0.00265 -0.00588 -1.33427 D40 -2.43043 -0.00001 -0.00360 -0.00268 -0.00628 -2.43671 D41 -0.30638 -0.00001 -0.00360 -0.00262 -0.00623 -0.31261 D42 1.78744 -0.00001 -0.00383 -0.00277 -0.00660 1.78084 D43 -2.14248 -0.00001 -0.00017 0.00004 -0.00013 -2.14261 D44 1.02356 -0.00001 0.00039 0.00016 0.00055 1.02411 D45 1.99495 0.00000 -0.00084 0.00001 -0.00083 1.99413 D46 1.12326 0.00000 0.00003 -0.00009 -0.00006 1.12320 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009486 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-1.218679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375658 -1.078793 -1.063376 2 1 0 -1.681085 -0.757520 -2.058973 3 1 0 -0.407572 -1.560585 -1.161364 4 1 0 -2.097957 -1.806670 -0.695798 5 6 0 -1.342971 0.127323 -0.134632 6 6 0 -0.259388 1.161756 -0.530538 7 1 0 -0.450411 2.077822 0.031202 8 1 0 -0.424699 1.395212 -1.587689 9 6 0 1.168386 0.784120 -0.321918 10 1 0 0.485216 -0.637588 1.945673 11 6 0 2.018592 1.405852 0.731257 12 1 0 1.473554 1.522460 1.672014 13 1 0 2.908324 0.805153 0.905347 14 1 0 2.337713 2.411016 0.434034 15 6 0 -2.702388 0.817801 -0.118855 16 1 0 -2.726966 1.603504 0.635704 17 1 0 -2.895681 1.266770 -1.092355 18 1 0 -3.491923 0.100136 0.098074 19 8 0 -1.208591 -0.275982 1.238013 20 8 0 -0.105556 -1.165024 1.398637 21 1 0 1.411037 -1.640035 0.003410 22 8 0 1.686597 -0.122729 -1.137957 23 8 0 2.228394 -1.293743 -0.384066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089824 0.000000 3 H 1.085779 1.752841 0.000000 4 H 1.089328 1.769957 1.770511 0.000000 5 C 1.522613 2.144844 2.185906 2.150638 0.000000 6 C 2.559304 2.835658 2.798400 3.495598 1.549499 7 H 3.466757 3.731294 3.829106 4.281614 2.151420 8 H 2.701838 2.536704 2.986433 3.721198 2.135916 9 C 3.239192 3.676071 2.947195 4.185807 2.602570 10 H 3.565373 4.554606 3.361944 3.875165 2.873156 11 C 4.573303 5.114017 4.274112 5.413202 3.699257 12 H 4.729364 5.391690 4.590406 5.426355 3.625353 13 H 5.077167 5.682589 4.567623 5.869253 4.428828 14 H 5.311321 5.692577 5.084830 6.224192 4.368760 15 C 2.499880 2.699769 3.465504 2.754278 1.524802 16 H 3.450743 3.732236 4.315148 3.714545 2.165172 17 H 2.795170 2.550949 3.766880 3.199947 2.150926 18 H 2.686525 2.944072 3.722553 2.491844 2.161686 19 O 2.443114 3.365301 2.837049 2.621756 1.436965 20 O 2.771661 3.821442 2.607928 2.961086 2.356326 21 H 3.036230 3.820141 2.161099 3.581857 3.275236 22 O 3.208898 3.548592 2.540378 4.165814 3.201166 23 O 3.673807 4.286826 2.761108 4.367790 3.851791 6 7 8 9 10 6 C 0.000000 7 H 1.091430 0.000000 8 H 1.095170 1.757108 0.000000 9 C 1.491532 2.102109 2.124507 0.000000 10 H 3.150190 3.451673 4.176705 2.762235 0.000000 11 C 2.615511 2.652847 3.368574 1.489489 2.828727 12 H 2.825673 2.588886 3.774284 2.148031 2.391131 13 H 3.496188 3.696609 4.203860 2.129321 3.005866 14 H 3.039075 2.836710 3.570734 2.141396 3.874375 15 C 2.501207 2.584873 2.771054 3.876243 4.067093 16 H 2.764816 2.402728 3.207382 4.094167 4.129967 17 H 2.697537 2.810610 2.523411 4.164512 4.928149 18 H 3.459982 3.628569 3.731874 4.728923 4.446965 19 O 2.468978 2.751659 3.375199 3.034341 1.870968 20 O 3.026432 3.536220 3.946493 2.895238 0.962522 21 H 3.305367 4.157911 3.887705 2.457895 2.373696 22 O 2.409505 3.282706 2.638934 1.325458 3.349204 23 O 3.498570 4.326188 3.964605 2.333452 2.982767 11 12 13 14 15 11 C 0.000000 12 H 1.093475 0.000000 13 H 1.087552 1.777884 0.000000 14 H 1.095689 1.751827 1.768200 0.000000 15 C 4.832819 4.598070 5.703441 5.314756 0.000000 16 H 4.750634 4.327225 5.697944 5.132613 1.089630 17 H 5.243565 5.176613 6.155516 5.570239 1.089330 18 H 5.698385 5.399654 6.489369 6.279944 1.088792 19 O 3.674245 3.258321 4.269486 4.521351 2.295404 20 O 3.401001 3.129040 3.634337 4.437126 3.602487 21 H 3.190034 3.576244 3.005712 4.177940 4.793346 22 O 2.437364 3.263123 2.555127 3.052044 4.602863 23 O 2.928443 3.567667 2.555437 3.795587 5.370434 16 17 18 19 20 16 H 0.000000 17 H 1.768628 0.000000 18 H 1.770402 1.770216 0.000000 19 O 2.490122 3.264502 2.579638 0.000000 20 O 3.888265 4.461330 3.841819 1.425791 0.000000 21 H 5.295604 5.310182 5.203478 3.201147 2.114794 22 O 5.060167 4.788533 5.328650 3.748444 3.276050 23 O 5.830058 5.771832 5.907401 3.934444 2.939716 21 22 23 21 H 0.000000 22 O 1.918559 0.000000 23 O 0.968570 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347039 -1.207432 -0.970578 2 1 0 -1.645509 -0.980561 -1.993888 3 1 0 -0.369714 -1.678349 -1.015168 4 1 0 -2.061304 -1.913130 -0.548143 5 6 0 -1.346530 0.076092 -0.151483 6 6 0 -0.275951 1.091163 -0.625230 7 1 0 -0.489579 2.049474 -0.148550 8 1 0 -0.432070 1.227697 -1.700582 9 6 0 1.155366 0.759282 -0.368604 10 1 0 0.468454 -0.469618 2.007928 11 6 0 1.981654 1.486544 0.634847 12 1 0 1.423045 1.675546 1.555674 13 1 0 2.879292 0.919711 0.870890 14 1 0 2.287215 2.467289 0.253655 15 6 0 -2.717644 0.740527 -0.211436 16 1 0 -2.765034 1.588978 0.470604 17 1 0 -2.906463 1.098554 -1.222773 18 1 0 -3.497432 0.030531 0.059314 19 8 0 -1.222356 -0.202417 1.252754 20 8 0 -0.106366 -1.053746 1.503126 21 1 0 1.435361 -1.622067 0.171796 22 8 0 1.699113 -0.206286 -1.095828 23 8 0 2.251434 -1.296440 -0.235784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8814143 0.9669089 0.9182449 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6916846702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6749928127 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000366 -0.000003 0.000009 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165605519 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 -0.000022333 0.000030328 -0.000024133 2 1 0.000010821 -0.000006631 -0.000004652 3 1 0.000005011 -0.000003272 0.000012767 4 1 0.000005233 -0.000005092 -0.000002432 5 6 -0.000001905 0.000035353 -0.000021380 6 6 -0.000035567 -0.000009391 0.000031077 7 1 0.000012182 0.000003947 -0.000007552 8 1 -0.000004240 -0.000008722 -0.000001687 9 6 0.000047962 -0.000079143 -0.000094580 10 1 -0.000002410 0.000005865 0.000005058 11 6 -0.000014346 0.000009261 0.000037478 12 1 -0.000007414 0.000002212 -0.000010422 13 1 0.000002054 -0.000003006 0.000002865 14 1 0.000010275 -0.000003964 -0.000004614 15 6 0.000033632 0.000010682 0.000009371 16 1 -0.000003003 -0.000001682 -0.000003937 17 1 -0.000003942 -0.000005036 -0.000006080 18 1 0.000000728 -0.000004999 0.000000416 19 8 -0.000000114 -0.000035804 0.000026071 20 8 -0.000004312 0.000003496 0.000004594 21 1 0.000005290 -0.000001648 -0.000004539 22 8 -0.004779078 0.010319357 -0.006545506 23 8 0.004745477 -0.010252111 0.006601819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010319357 RMS 0.002230915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013084928 RMS 0.001277030 Search for a local minimum. Step number 16 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.95D-07 DEPred=-1.22D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.52D-02 DXMaxT set to 2.25D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00051 0.00145 0.00291 0.00441 0.00556 Eigenvalues --- 0.00946 0.01286 0.01774 0.02787 0.03962 Eigenvalues --- 0.04816 0.05216 0.05468 0.05547 0.05661 Eigenvalues --- 0.05916 0.06049 0.06974 0.07203 0.07230 Eigenvalues --- 0.08290 0.10167 0.13971 0.15801 0.15840 Eigenvalues --- 0.15899 0.15993 0.16004 0.16010 0.16021 Eigenvalues --- 0.16084 0.16172 0.16715 0.17249 0.18201 Eigenvalues --- 0.19703 0.24398 0.26099 0.26835 0.27465 Eigenvalues --- 0.29541 0.30606 0.31789 0.32886 0.33359 Eigenvalues --- 0.33567 0.33798 0.34049 0.34187 0.34217 Eigenvalues --- 0.34251 0.34294 0.34348 0.34422 0.35714 Eigenvalues --- 0.36097 0.37264 0.40975 0.50215 0.53340 Eigenvalues --- 0.59316 0.696721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.45245301D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.09707 -2.81182 0.27004 0.46007 -0.01536 Iteration 1 RMS(Cart)= 0.00348379 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00000 0.00005 -0.00003 0.00002 2.05949 R2 2.05182 0.00000 0.00008 -0.00004 0.00004 2.05186 R3 2.05853 0.00000 0.00004 -0.00002 0.00002 2.05855 R4 2.87732 0.00000 0.00004 -0.00002 0.00002 2.87734 R5 2.92813 -0.00002 0.00009 -0.00005 0.00004 2.92817 R6 2.88146 -0.00002 -0.00007 0.00001 -0.00006 2.88140 R7 2.71547 0.00004 0.00004 0.00000 0.00005 2.71552 R8 2.06250 0.00000 0.00002 -0.00003 -0.00001 2.06250 R9 2.06957 0.00000 0.00001 -0.00001 0.00001 2.06958 R10 2.81859 0.00001 -0.00002 -0.00001 -0.00003 2.81855 R11 2.81473 0.00001 0.00005 0.00000 0.00005 2.81478 R12 2.50475 -0.00009 0.00020 -0.00006 0.00014 2.50489 R13 1.81890 0.00001 0.00012 -0.00005 0.00007 1.81897 R14 2.06637 -0.00001 -0.00010 -0.00006 -0.00016 2.06620 R15 2.05518 0.00000 0.00013 0.00001 0.00013 2.05531 R16 2.07055 0.00000 0.00010 -0.00001 0.00009 2.07064 R17 2.05910 0.00000 0.00004 -0.00002 0.00002 2.05912 R18 2.05853 0.00000 0.00003 -0.00001 0.00002 2.05855 R19 2.05752 0.00000 0.00006 -0.00003 0.00003 2.05755 R20 2.69436 -0.00001 -0.00020 0.00002 -0.00018 2.69418 R21 1.83033 -0.00001 0.00007 -0.00004 0.00002 1.83035 R22 2.82397 0.01308 0.00000 0.00000 0.00000 2.82397 A1 1.87364 0.00000 -0.00004 0.00001 -0.00003 1.87361 A2 1.89591 0.00000 -0.00001 0.00003 0.00002 1.89593 A3 1.90681 0.00002 0.00003 0.00005 0.00008 1.90689 A4 1.90197 0.00000 0.00000 -0.00006 -0.00006 1.90191 A5 1.96861 -0.00002 -0.00002 -0.00002 -0.00004 1.96856 A6 1.91528 0.00001 0.00003 0.00000 0.00003 1.91531 A7 1.96924 -0.00002 -0.00021 0.00006 -0.00015 1.96910 A8 1.92397 0.00001 0.00004 -0.00001 0.00003 1.92400 A9 1.94158 0.00000 0.00002 -0.00004 -0.00002 1.94156 A10 1.90054 0.00000 0.00008 -0.00001 0.00008 1.90062 A11 1.94555 0.00002 0.00006 -0.00003 0.00003 1.94558 A12 1.77275 -0.00001 0.00003 0.00002 0.00005 1.77280 A13 1.88223 0.00001 0.00009 0.00001 0.00010 1.88234 A14 1.85812 -0.00001 -0.00005 0.00002 -0.00003 1.85809 A15 2.05404 0.00002 -0.00023 0.00004 -0.00018 2.05386 A16 1.86657 0.00000 0.00009 -0.00004 0.00005 1.86662 A17 1.88395 -0.00001 0.00017 -0.00008 0.00009 1.88404 A18 1.91079 0.00000 -0.00005 0.00004 -0.00002 1.91077 A19 2.14078 -0.00004 0.00039 0.00003 0.00042 2.14120 A20 2.05033 0.00002 -0.00011 -0.00003 -0.00014 2.05019 A21 2.09179 0.00001 -0.00030 0.00000 -0.00030 2.09149 A22 1.94800 -0.00001 -0.00026 -0.00008 -0.00034 1.94766 A23 1.92795 0.00000 -0.00005 0.00002 -0.00003 1.92792 A24 1.93625 0.00000 0.00019 0.00002 0.00022 1.93646 A25 1.90600 0.00001 0.00029 0.00004 0.00033 1.90633 A26 1.85534 0.00001 0.00035 0.00012 0.00047 1.85581 A27 1.88794 0.00000 -0.00052 -0.00012 -0.00064 1.88731 A28 1.93243 0.00001 0.00001 0.00002 0.00004 1.93246 A29 1.91302 0.00000 0.00000 0.00001 0.00001 1.91303 A30 1.92845 -0.00001 -0.00002 -0.00001 -0.00004 1.92842 A31 1.89406 0.00000 0.00004 0.00000 0.00004 1.89410 A32 1.89754 0.00000 -0.00005 0.00001 -0.00004 1.89750 A33 1.89763 0.00000 0.00002 -0.00003 -0.00001 1.89762 A34 1.93368 0.00003 0.00000 0.00001 0.00001 1.93368 A35 1.76927 -0.00001 0.00017 -0.00009 0.00008 1.76935 A36 1.94688 0.00002 0.00009 -0.00008 0.00001 1.94689 A37 1.74775 0.00000 -0.00007 0.00013 0.00006 1.74781 D1 -1.14151 0.00001 -0.00057 0.00072 0.00015 -1.14136 D2 0.98742 0.00001 -0.00058 0.00075 0.00017 0.98759 D3 2.94011 0.00000 -0.00051 0.00075 0.00023 2.94034 D4 0.94072 0.00001 -0.00061 0.00075 0.00013 0.94086 D5 3.06966 0.00001 -0.00062 0.00078 0.00015 3.06981 D6 -1.26084 0.00000 -0.00055 0.00077 0.00022 -1.26063 D7 3.06479 0.00000 -0.00061 0.00066 0.00005 3.06484 D8 -1.08946 0.00000 -0.00062 0.00069 0.00007 -1.08939 D9 0.86322 -0.00001 -0.00055 0.00068 0.00014 0.86336 D10 2.92144 0.00000 -0.00110 0.00055 -0.00055 2.92090 D11 0.92334 0.00000 -0.00123 0.00058 -0.00064 0.92269 D12 -1.22715 0.00001 -0.00096 0.00049 -0.00047 -1.22762 D13 0.77937 0.00000 -0.00107 0.00052 -0.00055 0.77882 D14 -1.21874 0.00000 -0.00120 0.00056 -0.00064 -1.21938 D15 2.91396 0.00000 -0.00093 0.00046 -0.00047 2.91349 D16 -1.16231 0.00000 -0.00118 0.00052 -0.00066 -1.16297 D17 3.12277 0.00000 -0.00131 0.00055 -0.00076 3.12202 D18 0.97229 0.00001 -0.00105 0.00046 -0.00059 0.97170 D19 3.01645 0.00001 0.00012 0.00025 0.00036 3.01681 D20 -1.17777 0.00001 0.00018 0.00026 0.00044 -1.17733 D21 0.91313 0.00001 0.00019 0.00022 0.00041 0.91354 D22 -1.09768 -0.00001 -0.00006 0.00031 0.00025 -1.09742 D23 0.99129 0.00000 0.00000 0.00033 0.00033 0.99162 D24 3.08219 -0.00001 0.00001 0.00029 0.00030 3.08249 D25 0.95674 0.00000 0.00006 0.00029 0.00035 0.95708 D26 3.04570 0.00001 0.00012 0.00030 0.00042 3.04613 D27 -1.14658 0.00001 0.00013 0.00026 0.00039 -1.14619 D28 0.90645 0.00000 -0.00005 0.00052 0.00047 0.90692 D29 -1.30815 0.00001 0.00016 0.00050 0.00065 -1.30749 D30 2.95342 0.00001 0.00002 0.00051 0.00053 2.95395 D31 -1.90769 0.00000 0.00139 -0.00063 0.00076 -1.90694 D32 1.25979 0.00000 0.00188 -0.00036 0.00151 1.26130 D33 0.22602 0.00001 0.00149 -0.00065 0.00084 0.22686 D34 -2.88968 0.00001 0.00198 -0.00038 0.00160 -2.88808 D35 2.25188 0.00001 0.00166 -0.00072 0.00094 2.25283 D36 -0.86382 0.00001 0.00215 -0.00045 0.00170 -0.86212 D37 0.73136 -0.00001 -0.00889 -0.00158 -0.01047 0.72090 D38 2.85546 0.00000 -0.00873 -0.00157 -0.01030 2.84517 D39 -1.33427 -0.00001 -0.00928 -0.00169 -0.01097 -1.34525 D40 -2.43671 -0.00001 -0.00939 -0.00185 -0.01124 -2.44795 D41 -0.31261 -0.00001 -0.00923 -0.00184 -0.01107 -0.32368 D42 1.78084 -0.00001 -0.00978 -0.00196 -0.01175 1.76909 D43 -2.14261 -0.00001 -0.00019 -0.00014 -0.00033 -2.14295 D44 1.02411 -0.00001 0.00027 0.00012 0.00039 1.02450 D45 1.99413 0.00000 -0.00108 -0.00015 -0.00122 1.99290 D46 1.12320 0.00001 0.00016 -0.00038 -0.00022 1.12298 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.016687 0.001800 NO RMS Displacement 0.003484 0.001200 NO Predicted change in Energy=-1.249224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375583 -1.078745 -1.063464 2 1 0 -1.681122 -0.757374 -2.059008 3 1 0 -0.407359 -1.560276 -1.161599 4 1 0 -2.097639 -1.806938 -0.695998 5 6 0 -1.343111 0.127161 -0.134423 6 6 0 -0.259831 1.161907 -0.530432 7 1 0 -0.451168 2.078081 0.031018 8 1 0 -0.425051 1.394961 -1.587690 9 6 0 1.167960 0.784559 -0.321532 10 1 0 0.486389 -0.636471 1.944555 11 6 0 2.018129 1.405604 0.732115 12 1 0 1.469586 1.531079 1.669588 13 1 0 2.902745 0.799316 0.913191 14 1 0 2.346543 2.406649 0.430968 15 6 0 -2.702698 0.817223 -0.118198 16 1 0 -2.727274 1.602986 0.636311 17 1 0 -2.896523 1.266009 -1.091690 18 1 0 -3.491924 0.099308 0.099116 19 8 0 -1.208266 -0.276471 1.238108 20 8 0 -0.104573 -1.164616 1.398341 21 1 0 1.411851 -1.639838 0.001124 22 8 0 1.686825 -0.121111 -1.138581 23 8 0 2.229061 -1.292749 -0.385975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089835 0.000000 3 H 1.085800 1.752845 0.000000 4 H 1.089340 1.769991 1.770501 0.000000 5 C 1.522623 2.144920 2.185901 2.150679 0.000000 6 C 2.559208 2.835533 2.798287 3.495567 1.549521 7 H 3.466696 3.731058 3.829085 4.281680 2.151515 8 H 2.701397 2.536218 2.985849 3.720863 2.135916 9 C 3.239132 3.676091 2.947132 4.185715 2.602433 10 H 3.565210 4.554254 3.361605 3.875527 2.872690 11 C 4.573115 5.114029 4.273826 5.412899 3.699086 12 H 4.730300 5.391326 4.592930 5.428023 3.624458 13 H 5.073300 5.680588 4.563903 5.863948 4.424542 14 H 5.313710 5.695007 5.084952 6.226967 4.373703 15 C 2.499891 2.699947 3.465511 2.754300 1.524771 16 H 3.450795 3.732355 4.315172 3.714710 2.165178 17 H 2.794982 2.550879 3.766791 3.199655 2.150913 18 H 2.686689 2.944555 3.722655 2.491989 2.161647 19 O 2.443128 3.365387 2.836935 2.621846 1.436991 20 O 2.771882 3.821599 2.607972 2.961612 2.356275 21 H 3.036110 3.819603 2.160504 3.581957 3.275740 22 O 3.209525 3.548955 2.541128 4.166541 3.201638 23 O 3.673997 4.286630 2.761136 4.368162 3.852251 6 7 8 9 10 6 C 0.000000 7 H 1.091426 0.000000 8 H 1.095174 1.757143 0.000000 9 C 1.491515 2.102158 2.124484 0.000000 10 H 3.149058 3.451004 4.175428 2.760257 0.000000 11 C 2.615820 2.653524 3.369086 1.489516 2.826006 12 H 2.822633 2.583296 3.770681 2.147750 2.395946 13 H 3.495341 3.696242 4.205167 2.129375 2.993989 14 H 3.044151 2.845190 3.574944 2.141609 3.874494 15 C 2.501269 2.584844 2.771438 3.876133 4.066750 16 H 2.764800 2.402655 3.207754 4.093914 4.129685 17 H 2.697776 2.810639 2.524048 4.164728 4.927708 18 H 3.460040 3.628550 3.732257 4.728745 4.446795 19 O 2.469047 2.752122 3.375240 3.033926 1.870968 20 O 3.026051 3.536211 3.945951 2.894234 0.962560 21 H 3.305578 4.158684 3.886972 2.457904 2.374900 22 O 2.409450 3.282594 2.638218 1.325529 3.348488 23 O 3.498683 4.326662 3.963864 2.333515 2.983115 11 12 13 14 15 11 C 0.000000 12 H 1.093388 0.000000 13 H 1.087621 1.778077 0.000000 14 H 1.095735 1.752101 1.767886 0.000000 15 C 4.832746 4.594967 5.699569 5.321907 0.000000 16 H 4.750472 4.322784 5.693826 5.141173 1.089639 17 H 5.244002 5.172796 6.153768 5.577570 1.089340 18 H 5.698051 5.397493 6.484175 6.286625 1.088809 19 O 3.673558 3.259493 4.261842 4.526287 2.295444 20 O 3.399375 3.133420 3.624412 4.438211 3.602476 21 H 3.190085 3.583548 3.000684 4.175221 4.793840 22 O 2.437238 3.265385 2.556446 3.047668 4.603213 23 O 2.928434 3.574373 2.553119 3.790348 5.370841 16 17 18 19 20 16 H 0.000000 17 H 1.768668 0.000000 18 H 1.770400 1.770229 0.000000 19 O 2.490362 3.264570 2.579459 0.000000 20 O 3.888299 4.461298 3.841828 1.425698 0.000000 21 H 5.296388 5.310393 5.203964 3.202173 2.116032 22 O 5.060338 4.788881 5.329158 3.748912 3.276276 23 O 5.830575 5.772079 5.907860 3.935185 2.940417 21 22 23 21 H 0.000000 22 O 1.918612 0.000000 23 O 0.968581 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346998 -1.209100 -0.968721 2 1 0 -1.645309 -0.983901 -1.992458 3 1 0 -0.369596 -1.679990 -1.012415 4 1 0 -2.061216 -1.914262 -0.545283 5 6 0 -1.346706 0.075688 -0.151591 6 6 0 -0.276173 1.090056 -0.627021 7 1 0 -0.490084 2.049318 -0.152394 8 1 0 -0.431921 1.224298 -1.702720 9 6 0 1.155043 0.758731 -0.369218 10 1 0 0.468999 -0.465280 2.007788 11 6 0 1.981172 1.487010 0.633667 12 1 0 1.418762 1.686199 1.549919 13 1 0 2.873563 0.915432 0.878329 14 1 0 2.296378 2.462744 0.247373 15 6 0 -2.717878 0.739840 -0.212563 16 1 0 -2.765299 1.589562 0.467905 17 1 0 -2.906935 1.095910 -1.224558 18 1 0 -3.497524 0.030232 0.059673 19 8 0 -1.222430 -0.200675 1.253087 20 8 0 -0.105976 -1.050853 1.504768 21 1 0 1.435838 -1.622154 0.172845 22 8 0 1.699465 -0.207109 -1.095705 23 8 0 2.251889 -1.296545 -0.234817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8816587 0.9667406 0.9183019 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6917250764 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6750325674 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000737 0.000029 -0.000033 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165605785 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 -0.000016418 0.000017072 -0.000019584 2 1 0.000010298 -0.000005682 0.000004983 3 1 -0.000004882 0.000001234 0.000012481 4 1 0.000009103 0.000001175 -0.000005099 5 6 0.000002967 0.000026466 -0.000020196 6 6 -0.000031735 -0.000008920 0.000022282 7 1 0.000011354 -0.000000880 -0.000006680 8 1 -0.000003400 -0.000005251 0.000007334 9 6 0.000063614 -0.000072744 -0.000093708 10 1 -0.000021290 -0.000013326 -0.000013677 11 6 -0.000013039 0.000016568 0.000031256 12 1 -0.000002067 -0.000003788 -0.000013665 13 1 -0.000003535 0.000003684 0.000001629 14 1 0.000001651 -0.000011665 -0.000000272 15 6 0.000016819 0.000007459 0.000010765 16 1 0.000000067 -0.000005295 -0.000009680 17 1 -0.000001881 -0.000005010 0.000001115 18 1 0.000005863 0.000001670 -0.000004300 19 8 -0.000027864 0.000002230 0.000004470 20 8 0.000044958 -0.000008288 0.000029106 21 1 0.000019700 0.000005880 -0.000009707 22 8 -0.004777590 0.010295415 -0.006502202 23 8 0.004717309 -0.010238004 0.006573350 ------------------------------------------------------------------- Cartesian Forces: Max 0.010295415 RMS 0.002224398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013045959 RMS 0.001273235 Search for a local minimum. Step number 17 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.66D-07 DEPred=-1.25D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 2.72D-02 DXMaxT set to 2.25D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00136 0.00286 0.00396 0.00559 Eigenvalues --- 0.00931 0.01276 0.01701 0.02740 0.03964 Eigenvalues --- 0.04810 0.05227 0.05453 0.05548 0.05643 Eigenvalues --- 0.05827 0.06039 0.06945 0.07204 0.07230 Eigenvalues --- 0.08288 0.10161 0.13795 0.15792 0.15850 Eigenvalues --- 0.15912 0.15993 0.16005 0.16014 0.16024 Eigenvalues --- 0.16091 0.16197 0.16518 0.17343 0.18207 Eigenvalues --- 0.19562 0.24062 0.26136 0.27177 0.27440 Eigenvalues --- 0.29471 0.30436 0.31777 0.32881 0.33359 Eigenvalues --- 0.33591 0.33807 0.34042 0.34176 0.34215 Eigenvalues --- 0.34244 0.34258 0.34298 0.34418 0.35377 Eigenvalues --- 0.36048 0.37744 0.41299 0.50190 0.52997 Eigenvalues --- 0.59515 0.725241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.40628139D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12509 -2.41011 1.02967 0.50226 -0.24691 Iteration 1 RMS(Cart)= 0.00154601 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00001 -0.00003 0.00000 -0.00003 2.05946 R2 2.05186 -0.00001 0.00001 -0.00001 0.00000 2.05186 R3 2.05855 -0.00001 0.00000 -0.00001 -0.00001 2.05855 R4 2.87734 -0.00001 -0.00001 0.00000 -0.00001 2.87733 R5 2.92817 -0.00002 -0.00005 -0.00004 -0.00010 2.92808 R6 2.88140 -0.00002 -0.00007 -0.00001 -0.00008 2.88132 R7 2.71552 0.00002 0.00006 0.00001 0.00007 2.71559 R8 2.06250 -0.00001 -0.00003 0.00001 -0.00002 2.06248 R9 2.06958 -0.00001 -0.00001 -0.00001 -0.00002 2.06956 R10 2.81855 0.00000 0.00003 0.00001 0.00004 2.81860 R11 2.81478 0.00000 0.00006 0.00000 0.00006 2.81484 R12 2.50489 -0.00010 -0.00017 -0.00003 -0.00021 2.50468 R13 1.81897 -0.00003 -0.00001 -0.00002 -0.00003 1.81895 R14 2.06620 -0.00001 -0.00008 -0.00002 -0.00010 2.06610 R15 2.05531 0.00000 0.00004 0.00000 0.00004 2.05535 R16 2.07064 -0.00001 0.00001 -0.00001 0.00000 2.07064 R17 2.05912 -0.00001 -0.00002 0.00000 -0.00002 2.05910 R18 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R19 2.05755 -0.00001 0.00000 -0.00001 0.00000 2.05755 R20 2.69418 0.00003 -0.00005 0.00010 0.00005 2.69423 R21 1.83035 -0.00002 -0.00003 0.00000 -0.00003 1.83032 R22 2.82397 0.01305 0.00000 0.00000 0.00000 2.82397 A1 1.87361 0.00000 0.00000 0.00000 0.00001 1.87362 A2 1.89593 0.00000 0.00008 0.00000 0.00008 1.89600 A3 1.90689 0.00001 0.00015 0.00001 0.00016 1.90705 A4 1.90191 0.00000 -0.00014 0.00000 -0.00014 1.90177 A5 1.96856 -0.00001 -0.00014 0.00001 -0.00014 1.96843 A6 1.91531 0.00001 0.00006 -0.00002 0.00004 1.91535 A7 1.96910 -0.00001 -0.00012 0.00003 -0.00009 1.96901 A8 1.92400 0.00001 0.00006 -0.00002 0.00004 1.92404 A9 1.94156 0.00000 -0.00011 0.00006 -0.00005 1.94152 A10 1.90062 0.00000 0.00005 -0.00006 -0.00001 1.90060 A11 1.94558 0.00001 0.00014 0.00000 0.00014 1.94572 A12 1.77280 -0.00001 0.00000 -0.00002 -0.00002 1.77278 A13 1.88234 0.00000 0.00016 -0.00003 0.00014 1.88248 A14 1.85809 -0.00001 -0.00011 -0.00001 -0.00012 1.85797 A15 2.05386 0.00002 0.00003 -0.00001 0.00003 2.05389 A16 1.86662 0.00000 -0.00001 -0.00001 -0.00002 1.86661 A17 1.88404 -0.00001 -0.00007 0.00005 -0.00002 1.88402 A18 1.91077 0.00000 -0.00001 0.00000 -0.00001 1.91076 A19 2.14120 -0.00004 -0.00007 -0.00002 -0.00009 2.14111 A20 2.05019 0.00001 0.00005 -0.00002 0.00004 2.05023 A21 2.09149 0.00003 0.00001 0.00004 0.00005 2.09154 A22 1.94766 -0.00001 -0.00018 -0.00004 -0.00022 1.94744 A23 1.92792 0.00000 0.00004 0.00001 0.00005 1.92797 A24 1.93646 0.00000 0.00004 0.00001 0.00005 1.93652 A25 1.90633 0.00000 0.00016 0.00001 0.00016 1.90650 A26 1.85581 0.00001 0.00018 0.00005 0.00023 1.85604 A27 1.88731 0.00000 -0.00024 -0.00004 -0.00028 1.88703 A28 1.93246 0.00000 0.00008 -0.00001 0.00006 1.93253 A29 1.91303 0.00000 0.00001 -0.00001 -0.00001 1.91303 A30 1.92842 -0.00001 -0.00005 0.00000 -0.00005 1.92837 A31 1.89410 0.00000 0.00004 -0.00001 0.00003 1.89413 A32 1.89750 0.00000 -0.00001 0.00003 0.00002 1.89752 A33 1.89762 0.00000 -0.00006 0.00000 -0.00005 1.89756 A34 1.93368 0.00004 0.00003 0.00003 0.00007 1.93375 A35 1.76935 -0.00001 -0.00004 0.00001 -0.00002 1.76933 A36 1.94689 0.00003 0.00006 0.00009 0.00014 1.94703 A37 1.74781 0.00000 0.00010 -0.00009 0.00002 1.74782 D1 -1.14136 0.00001 0.00135 0.00011 0.00146 -1.13990 D2 0.98759 0.00000 0.00138 0.00003 0.00141 0.98900 D3 2.94034 0.00000 0.00135 0.00003 0.00138 2.94172 D4 0.94086 0.00001 0.00137 0.00012 0.00149 0.94234 D5 3.06981 0.00001 0.00139 0.00005 0.00144 3.07125 D6 -1.26063 0.00000 0.00136 0.00005 0.00141 -1.25921 D7 3.06484 0.00000 0.00113 0.00011 0.00125 3.06609 D8 -1.08939 0.00000 0.00116 0.00004 0.00120 -1.08819 D9 0.86336 -0.00001 0.00113 0.00004 0.00117 0.86453 D10 2.92090 0.00000 0.00000 -0.00001 -0.00001 2.92089 D11 0.92269 0.00000 -0.00001 0.00002 0.00000 0.92270 D12 -1.22762 0.00000 0.00007 0.00003 0.00010 -1.22752 D13 0.77882 0.00000 -0.00003 0.00004 0.00001 0.77883 D14 -1.21938 0.00000 -0.00004 0.00007 0.00002 -1.21936 D15 2.91349 0.00000 0.00004 0.00008 0.00012 2.91361 D16 -1.16297 0.00000 -0.00013 0.00010 -0.00003 -1.16300 D17 3.12202 0.00001 -0.00014 0.00013 -0.00001 3.12200 D18 0.97170 0.00001 -0.00006 0.00014 0.00008 0.97178 D19 3.01681 0.00000 0.00083 0.00007 0.00090 3.01771 D20 -1.17733 0.00001 0.00093 0.00005 0.00097 -1.17636 D21 0.91354 0.00000 0.00082 0.00005 0.00087 0.91441 D22 -1.09742 0.00000 0.00075 0.00005 0.00081 -1.09661 D23 0.99162 0.00000 0.00085 0.00003 0.00088 0.99250 D24 3.08249 -0.00001 0.00075 0.00003 0.00078 3.08327 D25 0.95708 0.00000 0.00093 0.00002 0.00095 0.95803 D26 3.04613 0.00001 0.00103 -0.00001 0.00102 3.04715 D27 -1.14619 0.00000 0.00093 -0.00001 0.00092 -1.14527 D28 0.90692 0.00000 0.00068 -0.00001 0.00067 0.90759 D29 -1.30749 0.00000 0.00082 -0.00010 0.00072 -1.30678 D30 2.95395 0.00001 0.00070 -0.00002 0.00068 2.95464 D31 -1.90694 0.00000 0.00043 0.00003 0.00046 -1.90648 D32 1.26130 0.00000 0.00042 -0.00008 0.00033 1.26164 D33 0.22686 0.00001 0.00062 0.00003 0.00065 0.22751 D34 -2.88808 0.00001 0.00061 -0.00009 0.00052 -2.88756 D35 2.25283 0.00000 0.00057 0.00005 0.00061 2.25344 D36 -0.86212 0.00000 0.00055 -0.00007 0.00049 -0.86163 D37 0.72090 0.00000 -0.00416 -0.00052 -0.00468 0.71622 D38 2.84517 0.00000 -0.00405 -0.00053 -0.00458 2.84059 D39 -1.34525 0.00000 -0.00430 -0.00057 -0.00486 -1.35011 D40 -2.44795 0.00000 -0.00414 -0.00041 -0.00455 -2.45250 D41 -0.32368 0.00000 -0.00404 -0.00041 -0.00445 -0.32813 D42 1.76909 0.00000 -0.00428 -0.00045 -0.00473 1.76436 D43 -2.14295 0.00000 -0.00017 0.00026 0.00010 -2.14285 D44 1.02450 0.00000 -0.00018 0.00015 -0.00003 1.02447 D45 1.99290 0.00000 -0.00022 -0.00004 -0.00027 1.99264 D46 1.12298 0.00000 -0.00032 -0.00048 -0.00080 1.12218 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006738 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-2.059994D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375452 -1.078670 -1.063554 2 1 0 -1.679660 -0.757087 -2.059421 3 1 0 -0.407412 -1.560791 -1.160595 4 1 0 -2.098255 -1.806530 -0.696913 5 6 0 -1.343137 0.127057 -0.134287 6 6 0 -0.260068 1.161963 -0.530257 7 1 0 -0.451351 2.078097 0.031261 8 1 0 -0.425533 1.395058 -1.587457 9 6 0 1.167830 0.784754 -0.321690 10 1 0 0.486632 -0.635701 1.944723 11 6 0 2.017864 1.405371 0.732364 12 1 0 1.467722 1.534343 1.668360 13 1 0 2.900350 0.796829 0.916375 14 1 0 2.350109 2.404719 0.429780 15 6 0 -2.702768 0.816930 -0.117860 16 1 0 -2.727170 1.603149 0.636163 17 1 0 -2.897121 1.265041 -1.091556 18 1 0 -3.491764 0.098996 0.100218 19 8 0 -1.208231 -0.276892 1.238183 20 8 0 -0.103882 -1.164257 1.398450 21 1 0 1.412239 -1.639425 0.000130 22 8 0 1.686780 -0.120317 -1.139173 23 8 0 2.229246 -1.292382 -0.387398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089820 0.000000 3 H 1.085799 1.752839 0.000000 4 H 1.089335 1.770023 1.770406 0.000000 5 C 1.522616 2.145017 2.185800 2.150700 0.000000 6 C 2.559086 2.834843 2.798648 3.495520 1.549471 7 H 3.466664 3.730679 3.829355 4.281689 2.151568 8 H 2.701138 2.535214 2.986567 3.720381 2.135773 9 C 3.238980 3.674939 2.947326 4.186031 2.602430 10 H 3.565573 4.554199 3.361266 3.876948 2.872654 11 C 4.572786 5.112922 4.273567 5.413093 3.698851 12 H 4.730204 5.390085 4.593362 5.428825 3.623661 13 H 5.071499 5.678601 4.562179 5.862272 4.422632 14 H 5.314494 5.694925 5.085125 6.228323 4.375613 15 C 2.499881 2.700729 3.465475 2.753776 1.524727 16 H 3.450845 3.732849 4.315105 3.714638 2.165176 17 H 2.794502 2.551073 3.766795 3.198199 2.150869 18 H 2.687013 2.946293 3.722603 2.491649 2.161568 19 O 2.443113 3.365564 2.836167 2.622314 1.437028 20 O 2.772306 3.821745 2.607313 2.963205 2.356380 21 H 3.035967 3.818391 2.159768 3.582927 3.275763 22 O 3.209583 3.547569 2.541863 4.167181 3.201779 23 O 3.673787 4.285061 2.760769 4.368914 3.852375 6 7 8 9 10 6 C 0.000000 7 H 1.091418 0.000000 8 H 1.095165 1.757117 0.000000 9 C 1.491536 2.102156 2.124487 0.000000 10 H 3.148759 3.450486 4.175204 2.760136 0.000000 11 C 2.615805 2.653512 3.369253 1.489548 2.824972 12 H 2.820965 2.580427 3.768841 2.147584 2.397500 13 H 3.494898 3.695805 4.205777 2.129455 2.989261 14 H 3.046168 2.848451 3.576710 2.141677 3.874501 15 C 2.501180 2.584891 2.771236 3.876095 4.066530 16 H 2.764375 2.402256 3.207074 4.093688 4.129565 17 H 2.698097 2.811329 2.524197 4.164997 4.927636 18 H 3.459950 3.628458 3.732264 4.728645 4.446304 19 O 2.469148 2.752363 3.375244 3.034133 1.870964 20 O 3.025822 3.535929 3.945782 2.893920 0.962545 21 H 3.305404 4.158594 3.886634 2.457630 2.376058 22 O 2.409407 3.282460 2.638027 1.325421 3.349089 23 O 3.498700 4.326777 3.963625 2.333541 2.984414 11 12 13 14 15 11 C 0.000000 12 H 1.093334 0.000000 13 H 1.087642 1.778153 0.000000 14 H 1.095737 1.752211 1.767725 0.000000 15 C 4.832547 4.593284 5.697805 5.324712 0.000000 16 H 4.750128 4.320565 5.691894 5.144305 1.089627 17 H 5.244374 5.171220 6.153185 5.580928 1.089339 18 H 5.697563 5.395905 6.481682 6.289074 1.088807 19 O 3.673357 3.259808 4.258741 4.528392 2.295417 20 O 3.398303 3.134522 3.619899 4.438241 3.602569 21 H 3.189628 3.585926 2.998218 4.173643 4.793839 22 O 2.437210 3.266210 2.557184 3.045887 4.603221 23 O 2.928553 3.577210 2.552452 3.788264 5.370904 16 17 18 19 20 16 H 0.000000 17 H 1.768676 0.000000 18 H 1.770400 1.770193 0.000000 19 O 2.490815 3.264596 2.578910 0.000000 20 O 3.888605 4.461367 3.841739 1.425723 0.000000 21 H 5.296558 5.310206 5.203977 3.202520 2.116532 22 O 5.060149 4.788907 5.329306 3.749323 3.276555 23 O 5.830766 5.771992 5.907932 3.935731 2.940945 21 22 23 21 H 0.000000 22 O 1.918612 0.000000 23 O 0.968564 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346732 -1.209982 -0.967828 2 1 0 -1.643474 -0.985554 -1.992174 3 1 0 -0.369527 -1.681442 -1.009707 4 1 0 -2.061813 -1.914466 -0.544729 5 6 0 -1.346734 0.075433 -0.151698 6 6 0 -0.276272 1.089463 -0.627842 7 1 0 -0.490198 2.049157 -0.154117 8 1 0 -0.432019 1.222713 -1.703655 9 6 0 1.154984 0.758444 -0.369742 10 1 0 0.468722 -0.462640 2.008566 11 6 0 1.980783 1.487268 0.633067 12 1 0 1.416536 1.690681 1.547194 13 1 0 2.870968 0.913879 0.881584 14 1 0 2.299988 2.460867 0.244670 15 6 0 -2.717910 0.739406 -0.213398 16 1 0 -2.765281 1.590198 0.465715 17 1 0 -2.907242 1.093805 -1.225927 18 1 0 -3.497423 0.030144 0.060111 19 8 0 -1.222715 -0.199900 1.253244 20 8 0 -0.105707 -1.049083 1.505965 21 1 0 1.436096 -1.621775 0.173833 22 8 0 1.699614 -0.207557 -1.095662 23 8 0 2.252053 -1.296679 -0.234386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8816658 0.9666566 0.9183832 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6931964334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6765030881 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 0.000040 -0.000029 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165605880 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 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 6 -0.000001726 0.000000165 -0.000000024 2 1 0.000003555 -0.000000115 0.000003876 3 1 -0.000004559 0.000001022 0.000000662 4 1 0.000003084 0.000001869 -0.000003365 5 6 0.000004407 0.000004558 -0.000006309 6 6 -0.000006668 -0.000000233 0.000007121 7 1 0.000003568 -0.000002760 -0.000001241 8 1 0.000001187 0.000000055 0.000003935 9 6 0.000025450 -0.000022234 -0.000029628 10 1 -0.000010959 -0.000006748 -0.000007412 11 6 -0.000004943 0.000005138 0.000008965 12 1 -0.000000377 -0.000002549 -0.000003777 13 1 -0.000001764 0.000000574 0.000001370 14 1 -0.000000405 -0.000005740 0.000002094 15 6 -0.000005458 0.000002274 0.000001913 16 1 0.000000030 -0.000002577 -0.000004498 17 1 0.000000358 -0.000000551 0.000001377 18 1 0.000002024 0.000002656 -0.000003412 19 8 -0.000014207 0.000009303 -0.000005237 20 8 0.000022081 -0.000006808 0.000008169 21 1 0.000009942 -0.000003031 0.000001922 22 8 -0.004760354 0.010282478 -0.006558091 23 8 0.004735733 -0.010256746 0.006581589 ------------------------------------------------------------------- Cartesian Forces: Max 0.010282478 RMS 0.002227457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013080789 RMS 0.001276565 Search for a local minimum. Step number 18 out of a maximum of 115 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.49D-08 DEPred=-2.06D-08 R= 4.61D+00 Trust test= 4.61D+00 RLast= 1.26D-02 DXMaxT set to 2.25D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 -1 0 -1 0 0 Eigenvalues --- 0.00049 0.00126 0.00284 0.00340 0.00555 Eigenvalues --- 0.00896 0.01287 0.01694 0.02701 0.03967 Eigenvalues --- 0.04813 0.05224 0.05395 0.05554 0.05631 Eigenvalues --- 0.05744 0.06035 0.06930 0.07204 0.07230 Eigenvalues --- 0.08290 0.10142 0.13552 0.15751 0.15870 Eigenvalues --- 0.15933 0.15982 0.16001 0.16011 0.16033 Eigenvalues --- 0.16082 0.16114 0.16365 0.17346 0.18319 Eigenvalues --- 0.19473 0.22735 0.25546 0.26772 0.27404 Eigenvalues --- 0.29495 0.30436 0.31676 0.32861 0.33361 Eigenvalues --- 0.33604 0.33805 0.33950 0.34174 0.34216 Eigenvalues --- 0.34236 0.34275 0.34298 0.34423 0.34864 Eigenvalues --- 0.36065 0.38872 0.41838 0.49441 0.52190 Eigenvalues --- 0.58353 0.599531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.41061036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04638 0.21894 -0.85987 0.78225 -0.18770 Iteration 1 RMS(Cart)= 0.00019097 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 -0.00001 -0.00001 -0.00001 -0.00002 2.05944 R2 2.05186 0.00000 -0.00001 0.00000 -0.00001 2.05185 R3 2.05855 0.00000 -0.00001 0.00000 -0.00001 2.05854 R4 2.87733 0.00000 0.00000 -0.00001 -0.00002 2.87731 R5 2.92808 0.00000 -0.00003 0.00001 -0.00002 2.92805 R6 2.88132 0.00000 -0.00002 0.00002 0.00001 2.88132 R7 2.71559 0.00000 0.00002 -0.00002 0.00000 2.71558 R8 2.06248 0.00000 -0.00001 0.00000 -0.00001 2.06247 R9 2.06956 0.00000 -0.00001 0.00000 -0.00001 2.06955 R10 2.81860 0.00000 0.00000 0.00002 0.00002 2.81862 R11 2.81484 0.00000 0.00001 0.00000 0.00001 2.81484 R12 2.50468 -0.00004 -0.00007 -0.00003 -0.00009 2.50459 R13 1.81895 -0.00001 -0.00002 -0.00001 -0.00002 1.81892 R14 2.06610 0.00000 -0.00001 -0.00001 -0.00002 2.06608 R15 2.05535 0.00000 0.00000 0.00000 0.00000 2.05534 R16 2.07064 0.00000 -0.00001 0.00000 -0.00001 2.07063 R17 2.05910 0.00000 -0.00001 0.00000 -0.00001 2.05908 R18 2.05855 0.00000 0.00000 0.00000 -0.00001 2.05855 R19 2.05755 0.00000 -0.00001 0.00000 -0.00001 2.05754 R20 2.69423 0.00002 0.00001 0.00004 0.00005 2.69428 R21 1.83032 -0.00001 -0.00002 0.00000 -0.00001 1.83031 R22 2.82397 0.01308 0.00000 0.00000 0.00000 2.82397 A1 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A2 1.89600 0.00000 0.00002 0.00000 0.00002 1.89602 A3 1.90705 0.00000 0.00004 -0.00003 0.00002 1.90707 A4 1.90177 0.00000 -0.00004 0.00000 -0.00003 1.90173 A5 1.96843 0.00000 -0.00004 0.00002 -0.00002 1.96841 A6 1.91535 0.00000 0.00001 0.00000 0.00001 1.91536 A7 1.96901 0.00000 -0.00002 0.00003 0.00001 1.96902 A8 1.92404 0.00000 0.00000 0.00000 0.00001 1.92404 A9 1.94152 0.00000 -0.00001 -0.00003 -0.00004 1.94147 A10 1.90060 0.00000 -0.00001 0.00003 0.00001 1.90062 A11 1.94572 0.00000 0.00004 -0.00002 0.00002 1.94573 A12 1.77278 0.00000 0.00000 0.00000 0.00000 1.77278 A13 1.88248 0.00000 0.00004 -0.00001 0.00002 1.88250 A14 1.85797 0.00000 -0.00003 0.00000 -0.00002 1.85794 A15 2.05389 0.00001 0.00003 0.00001 0.00004 2.05393 A16 1.86661 0.00000 -0.00001 0.00000 -0.00001 1.86660 A17 1.88402 -0.00001 -0.00003 0.00000 -0.00003 1.88399 A18 1.91076 0.00000 0.00000 0.00000 -0.00001 1.91075 A19 2.14111 -0.00001 -0.00005 -0.00002 -0.00007 2.14104 A20 2.05023 0.00001 0.00002 0.00002 0.00004 2.05027 A21 2.09154 0.00001 0.00003 0.00000 0.00004 2.09158 A22 1.94744 0.00000 -0.00002 -0.00002 -0.00004 1.94740 A23 1.92797 0.00000 0.00001 0.00000 0.00001 1.92798 A24 1.93652 0.00000 -0.00001 0.00000 0.00000 1.93651 A25 1.90650 0.00000 0.00001 0.00001 0.00002 1.90652 A26 1.85604 0.00000 0.00002 0.00002 0.00003 1.85608 A27 1.88703 0.00000 -0.00001 -0.00001 -0.00003 1.88700 A28 1.93253 0.00000 0.00001 0.00000 0.00001 1.93254 A29 1.91303 0.00000 0.00000 -0.00001 0.00000 1.91302 A30 1.92837 0.00000 -0.00001 0.00001 0.00000 1.92836 A31 1.89413 0.00000 0.00000 -0.00001 0.00000 1.89413 A32 1.89752 0.00000 0.00001 0.00000 0.00001 1.89753 A33 1.89756 0.00000 -0.00002 0.00000 -0.00002 1.89755 A34 1.93375 0.00000 0.00002 -0.00003 -0.00001 1.93374 A35 1.76933 0.00000 -0.00003 0.00000 -0.00003 1.76929 A36 1.94703 0.00000 0.00000 0.00003 0.00002 1.94706 A37 1.74782 0.00001 0.00005 0.00003 0.00008 1.74790 D1 -1.13990 0.00000 0.00040 -0.00006 0.00034 -1.13956 D2 0.98900 0.00000 0.00037 0.00000 0.00037 0.98937 D3 2.94172 0.00000 0.00037 -0.00002 0.00035 2.94207 D4 0.94234 0.00000 0.00041 -0.00006 0.00035 0.94269 D5 3.07125 0.00000 0.00038 -0.00001 0.00038 3.07163 D6 -1.25921 0.00000 0.00038 -0.00003 0.00036 -1.25886 D7 3.06609 0.00000 0.00034 -0.00004 0.00030 3.06639 D8 -1.08819 0.00000 0.00032 0.00001 0.00033 -1.08786 D9 0.86453 0.00000 0.00032 -0.00001 0.00031 0.86484 D10 2.92089 0.00000 0.00010 0.00003 0.00012 2.92101 D11 0.92270 0.00000 0.00010 0.00003 0.00013 0.92283 D12 -1.22752 0.00000 0.00011 0.00003 0.00013 -1.22739 D13 0.77883 0.00000 0.00011 -0.00001 0.00010 0.77893 D14 -1.21936 0.00000 0.00012 -0.00001 0.00011 -1.21925 D15 2.91361 0.00000 0.00012 -0.00001 0.00011 2.91372 D16 -1.16300 0.00000 0.00009 -0.00001 0.00008 -1.16291 D17 3.12200 0.00000 0.00010 -0.00001 0.00009 3.12210 D18 0.97178 0.00000 0.00011 -0.00001 0.00010 0.97188 D19 3.01771 0.00000 0.00021 -0.00008 0.00013 3.01784 D20 -1.17636 0.00000 0.00023 -0.00009 0.00014 -1.17622 D21 0.91441 0.00000 0.00020 -0.00009 0.00011 0.91452 D22 -1.09661 0.00000 0.00018 -0.00003 0.00015 -1.09646 D23 0.99250 0.00000 0.00020 -0.00004 0.00016 0.99266 D24 3.08327 0.00000 0.00017 -0.00004 0.00014 3.08341 D25 0.95803 0.00000 0.00022 -0.00004 0.00018 0.95821 D26 3.04715 0.00000 0.00024 -0.00005 0.00018 3.04733 D27 -1.14527 0.00000 0.00021 -0.00005 0.00016 -1.14511 D28 0.90759 0.00000 0.00016 -0.00001 0.00015 0.90774 D29 -1.30678 0.00000 0.00016 0.00000 0.00016 -1.30662 D30 2.95464 0.00000 0.00016 -0.00002 0.00014 2.95477 D31 -1.90648 0.00000 -0.00002 0.00010 0.00007 -1.90640 D32 1.26164 0.00000 -0.00010 0.00001 -0.00010 1.26154 D33 0.22751 0.00000 0.00002 0.00009 0.00011 0.22763 D34 -2.88756 0.00000 -0.00006 0.00000 -0.00006 -2.88762 D35 2.25344 0.00000 -0.00001 0.00009 0.00008 2.25353 D36 -0.86163 0.00000 -0.00009 0.00000 -0.00009 -0.86172 D37 0.71622 0.00000 -0.00027 -0.00019 -0.00046 0.71576 D38 2.84059 0.00000 -0.00026 -0.00019 -0.00045 2.84013 D39 -1.35011 0.00000 -0.00027 -0.00020 -0.00048 -1.35059 D40 -2.45250 0.00000 -0.00019 -0.00010 -0.00029 -2.45279 D41 -0.32813 0.00000 -0.00018 -0.00010 -0.00028 -0.32841 D42 1.76436 0.00000 -0.00019 -0.00011 -0.00030 1.76405 D43 -2.14285 0.00000 -0.00003 -0.00002 -0.00004 -2.14290 D44 1.02447 0.00000 -0.00011 -0.00010 -0.00021 1.02426 D45 1.99264 0.00000 0.00003 0.00011 0.00013 1.99277 D46 1.12218 0.00000 -0.00005 -0.00007 -0.00012 1.12206 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-6.696224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5495 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5247 -DE/DX = 0.0 ! ! R7 R(5,19) 1.437 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4915 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4895 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3254 -DE/DX = 0.0 ! ! R13 R(10,20) 0.9625 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0933 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0876 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0957 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0888 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4257 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9686 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4944 -DE/DX = 0.0131 ! ! A1 A(2,1,3) 107.3505 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6331 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2659 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9632 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.7827 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.816 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.2392 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.2407 -DE/DX = 0.0 ! ! A10 A(6,5,15) 108.8965 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.4814 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.5726 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.858 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.4538 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.6792 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9486 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9462 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4785 -DE/DX = 0.0 ! ! A19 A(6,9,11) 122.6767 -DE/DX = 0.0 ! ! A20 A(6,9,22) 117.4697 -DE/DX = 0.0 ! ! A21 A(11,9,22) 119.8363 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5801 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.4645 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.9542 -DE/DX = 0.0 ! ! A25 A(12,11,13) 109.2341 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.3434 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.1186 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.7257 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.6083 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.4872 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5255 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.72 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7224 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.7955 -DE/DX = 0.0 ! ! A35 A(10,20,19) 101.375 -DE/DX = 0.0 ! ! A36 A(9,22,23) 111.5569 -DE/DX = 0.0 ! ! A37 A(21,23,22) 100.1429 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.3117 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 56.6656 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 168.5483 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.9924 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 175.9697 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -72.1476 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.6738 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -62.3489 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 49.5338 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 167.3545 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 52.8667 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -70.3318 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 44.6238 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -69.864 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 166.9375 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -66.6347 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 178.8775 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 55.679 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 172.9021 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.4004 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.3917 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.8313 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.8663 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6584 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.8911 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.5886 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.6193 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 52.0011 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -74.8729 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.2882 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -109.233 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 72.2865 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 13.0356 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -165.4449 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 129.1127 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -49.3678 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 41.0363 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 162.7536 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -77.3557 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -140.5179 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -18.8006 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 101.0901 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -122.7765 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 58.6979 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 114.1696 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) 64.2962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375452 -1.078670 -1.063554 2 1 0 -1.679660 -0.757087 -2.059421 3 1 0 -0.407412 -1.560791 -1.160595 4 1 0 -2.098255 -1.806530 -0.696913 5 6 0 -1.343137 0.127057 -0.134287 6 6 0 -0.260068 1.161963 -0.530257 7 1 0 -0.451351 2.078097 0.031261 8 1 0 -0.425533 1.395058 -1.587457 9 6 0 1.167830 0.784754 -0.321690 10 1 0 0.486632 -0.635701 1.944723 11 6 0 2.017864 1.405371 0.732364 12 1 0 1.467722 1.534343 1.668360 13 1 0 2.900350 0.796829 0.916375 14 1 0 2.350109 2.404719 0.429780 15 6 0 -2.702768 0.816930 -0.117860 16 1 0 -2.727170 1.603149 0.636163 17 1 0 -2.897121 1.265041 -1.091556 18 1 0 -3.491764 0.098996 0.100218 19 8 0 -1.208231 -0.276892 1.238183 20 8 0 -0.103882 -1.164257 1.398450 21 1 0 1.412239 -1.639425 0.000130 22 8 0 1.686780 -0.120317 -1.139173 23 8 0 2.229246 -1.292382 -0.387398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089820 0.000000 3 H 1.085799 1.752839 0.000000 4 H 1.089335 1.770023 1.770406 0.000000 5 C 1.522616 2.145017 2.185800 2.150700 0.000000 6 C 2.559086 2.834843 2.798648 3.495520 1.549471 7 H 3.466664 3.730679 3.829355 4.281689 2.151568 8 H 2.701138 2.535214 2.986567 3.720381 2.135773 9 C 3.238980 3.674939 2.947326 4.186031 2.602430 10 H 3.565573 4.554199 3.361266 3.876948 2.872654 11 C 4.572786 5.112922 4.273567 5.413093 3.698851 12 H 4.730204 5.390085 4.593362 5.428825 3.623661 13 H 5.071499 5.678601 4.562179 5.862272 4.422632 14 H 5.314494 5.694925 5.085125 6.228323 4.375613 15 C 2.499881 2.700729 3.465475 2.753776 1.524727 16 H 3.450845 3.732849 4.315105 3.714638 2.165176 17 H 2.794502 2.551073 3.766795 3.198199 2.150869 18 H 2.687013 2.946293 3.722603 2.491649 2.161568 19 O 2.443113 3.365564 2.836167 2.622314 1.437028 20 O 2.772306 3.821745 2.607313 2.963205 2.356380 21 H 3.035967 3.818391 2.159768 3.582927 3.275763 22 O 3.209583 3.547569 2.541863 4.167181 3.201779 23 O 3.673787 4.285061 2.760769 4.368914 3.852375 6 7 8 9 10 6 C 0.000000 7 H 1.091418 0.000000 8 H 1.095165 1.757117 0.000000 9 C 1.491536 2.102156 2.124487 0.000000 10 H 3.148759 3.450486 4.175204 2.760136 0.000000 11 C 2.615805 2.653512 3.369253 1.489548 2.824972 12 H 2.820965 2.580427 3.768841 2.147584 2.397500 13 H 3.494898 3.695805 4.205777 2.129455 2.989261 14 H 3.046168 2.848451 3.576710 2.141677 3.874501 15 C 2.501180 2.584891 2.771236 3.876095 4.066530 16 H 2.764375 2.402256 3.207074 4.093688 4.129565 17 H 2.698097 2.811329 2.524197 4.164997 4.927636 18 H 3.459950 3.628458 3.732264 4.728645 4.446304 19 O 2.469148 2.752363 3.375244 3.034133 1.870964 20 O 3.025822 3.535929 3.945782 2.893920 0.962545 21 H 3.305404 4.158594 3.886634 2.457630 2.376058 22 O 2.409407 3.282460 2.638027 1.325421 3.349089 23 O 3.498700 4.326777 3.963625 2.333541 2.984414 11 12 13 14 15 11 C 0.000000 12 H 1.093334 0.000000 13 H 1.087642 1.778153 0.000000 14 H 1.095737 1.752211 1.767725 0.000000 15 C 4.832547 4.593284 5.697805 5.324712 0.000000 16 H 4.750128 4.320565 5.691894 5.144305 1.089627 17 H 5.244374 5.171220 6.153185 5.580928 1.089339 18 H 5.697563 5.395905 6.481682 6.289074 1.088807 19 O 3.673357 3.259808 4.258741 4.528392 2.295417 20 O 3.398303 3.134522 3.619899 4.438241 3.602569 21 H 3.189628 3.585926 2.998218 4.173643 4.793839 22 O 2.437210 3.266210 2.557184 3.045887 4.603221 23 O 2.928553 3.577210 2.552452 3.788264 5.370904 16 17 18 19 20 16 H 0.000000 17 H 1.768676 0.000000 18 H 1.770400 1.770193 0.000000 19 O 2.490815 3.264596 2.578910 0.000000 20 O 3.888605 4.461367 3.841739 1.425723 0.000000 21 H 5.296558 5.310206 5.203977 3.202520 2.116532 22 O 5.060149 4.788907 5.329306 3.749323 3.276555 23 O 5.830766 5.771992 5.907932 3.935731 2.940945 21 22 23 21 H 0.000000 22 O 1.918612 0.000000 23 O 0.968564 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346732 -1.209982 -0.967828 2 1 0 -1.643474 -0.985554 -1.992174 3 1 0 -0.369527 -1.681442 -1.009707 4 1 0 -2.061813 -1.914466 -0.544729 5 6 0 -1.346734 0.075433 -0.151698 6 6 0 -0.276272 1.089463 -0.627842 7 1 0 -0.490198 2.049157 -0.154117 8 1 0 -0.432019 1.222713 -1.703655 9 6 0 1.154984 0.758444 -0.369742 10 1 0 0.468722 -0.462640 2.008566 11 6 0 1.980783 1.487268 0.633067 12 1 0 1.416536 1.690681 1.547194 13 1 0 2.870968 0.913879 0.881584 14 1 0 2.299988 2.460867 0.244670 15 6 0 -2.717910 0.739406 -0.213398 16 1 0 -2.765281 1.590198 0.465715 17 1 0 -2.907242 1.093805 -1.225927 18 1 0 -3.497423 0.030144 0.060111 19 8 0 -1.222715 -0.199900 1.253244 20 8 0 -0.105707 -1.049083 1.505965 21 1 0 1.436096 -1.621775 0.173833 22 8 0 1.699614 -0.207557 -1.095662 23 8 0 2.252053 -1.296679 -0.234386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8816658 0.9666566 0.9183832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32550 -19.32289 -19.32049 -19.29283 -10.36503 Alpha occ. eigenvalues -- -10.35167 -10.30129 -10.29197 -10.28848 -10.28031 Alpha occ. eigenvalues -- -1.24825 -1.22328 -1.04644 -1.03449 -0.90616 Alpha occ. eigenvalues -- -0.86429 -0.81018 -0.80371 -0.69743 -0.67807 Alpha occ. eigenvalues -- -0.62720 -0.60480 -0.59239 -0.58660 -0.56157 Alpha occ. eigenvalues -- -0.54275 -0.53087 -0.51524 -0.50802 -0.49242 Alpha occ. eigenvalues -- -0.48609 -0.48101 -0.47464 -0.46802 -0.44545 Alpha occ. eigenvalues -- -0.43770 -0.41182 -0.39915 -0.37324 -0.36429 Alpha occ. eigenvalues -- -0.25896 Alpha virt. eigenvalues -- 0.02565 0.03166 0.03616 0.04058 0.04984 Alpha virt. eigenvalues -- 0.05218 0.05369 0.05901 0.06247 0.07121 Alpha virt. eigenvalues -- 0.07700 0.07753 0.08120 0.08838 0.09250 Alpha virt. eigenvalues -- 0.09717 0.10203 0.10975 0.11241 0.11764 Alpha virt. eigenvalues -- 0.12505 0.12862 0.13349 0.13617 0.13746 Alpha virt. eigenvalues -- 0.14041 0.14516 0.14781 0.15323 0.15515 Alpha virt. eigenvalues -- 0.15859 0.16233 0.16696 0.17367 0.17809 Alpha virt. eigenvalues -- 0.18517 0.18948 0.19789 0.20513 0.21279 Alpha virt. eigenvalues -- 0.21562 0.21723 0.22327 0.22589 0.23166 Alpha virt. eigenvalues -- 0.23291 0.23658 0.24303 0.24908 0.25308 Alpha virt. eigenvalues -- 0.25356 0.26155 0.26833 0.26981 0.27694 Alpha virt. eigenvalues -- 0.28269 0.28358 0.28745 0.29111 0.29861 Alpha virt. eigenvalues -- 0.30367 0.30557 0.31049 0.31407 0.31900 Alpha virt. eigenvalues -- 0.32124 0.32766 0.33382 0.33512 0.34482 Alpha virt. eigenvalues -- 0.35322 0.35477 0.36300 0.36721 0.37090 Alpha virt. eigenvalues -- 0.37125 0.37919 0.38310 0.38679 0.39280 Alpha virt. eigenvalues -- 0.39425 0.40070 0.40593 0.40873 0.41015 Alpha virt. eigenvalues -- 0.41694 0.42294 0.42758 0.42822 0.42883 Alpha virt. eigenvalues -- 0.43328 0.43421 0.43906 0.44121 0.44471 Alpha virt. eigenvalues -- 0.45451 0.45872 0.46498 0.46756 0.47362 Alpha virt. eigenvalues -- 0.47643 0.48147 0.48813 0.49173 0.49460 Alpha virt. eigenvalues -- 0.49814 0.49968 0.51236 0.51396 0.51873 Alpha virt. eigenvalues -- 0.52560 0.52882 0.53086 0.53362 0.54093 Alpha virt. eigenvalues -- 0.54356 0.54981 0.55397 0.55764 0.56098 Alpha virt. eigenvalues -- 0.56397 0.56657 0.57636 0.57785 0.58607 Alpha virt. eigenvalues -- 0.59020 0.59785 0.60359 0.60759 0.61568 Alpha virt. eigenvalues -- 0.61824 0.62086 0.63327 0.64003 0.64226 Alpha virt. eigenvalues -- 0.64582 0.64874 0.66003 0.66999 0.67794 Alpha virt. eigenvalues -- 0.68547 0.69159 0.69714 0.70299 0.71086 Alpha virt. eigenvalues -- 0.71987 0.72634 0.73565 0.74191 0.74209 Alpha virt. eigenvalues -- 0.75086 0.75413 0.76359 0.76750 0.77834 Alpha virt. eigenvalues -- 0.78313 0.78877 0.79073 0.80005 0.80206 Alpha virt. eigenvalues -- 0.80950 0.81150 0.81883 0.82465 0.82996 Alpha virt. eigenvalues -- 0.83942 0.84869 0.85355 0.86646 0.86711 Alpha virt. eigenvalues -- 0.87149 0.87577 0.88249 0.89050 0.89280 Alpha virt. eigenvalues -- 0.89673 0.90200 0.90799 0.91397 0.91931 Alpha virt. eigenvalues -- 0.92410 0.92680 0.93033 0.93924 0.94533 Alpha virt. eigenvalues -- 0.95372 0.96102 0.96207 0.96798 0.97521 Alpha virt. eigenvalues -- 0.97683 0.98061 0.98271 0.99309 0.99542 Alpha virt. eigenvalues -- 1.00202 1.01420 1.01913 1.02817 1.03076 Alpha virt. eigenvalues -- 1.03253 1.04099 1.04861 1.05847 1.06037 Alpha virt. eigenvalues -- 1.06200 1.06596 1.07576 1.08107 1.08876 Alpha virt. eigenvalues -- 1.09370 1.10107 1.10865 1.11307 1.11850 Alpha virt. eigenvalues -- 1.12392 1.12924 1.13221 1.14302 1.14845 Alpha virt. eigenvalues -- 1.15738 1.16102 1.17143 1.17453 1.18513 Alpha virt. eigenvalues -- 1.18761 1.19579 1.20227 1.20332 1.21312 Alpha virt. eigenvalues -- 1.21616 1.22942 1.23255 1.24121 1.24832 Alpha virt. eigenvalues -- 1.25459 1.25646 1.26414 1.27146 1.28072 Alpha virt. eigenvalues -- 1.28273 1.29587 1.29764 1.31429 1.31822 Alpha virt. eigenvalues -- 1.32713 1.33598 1.34373 1.34813 1.35360 Alpha virt. eigenvalues -- 1.35727 1.36448 1.36680 1.38248 1.38420 Alpha virt. eigenvalues -- 1.40265 1.40850 1.41354 1.41620 1.42056 Alpha virt. eigenvalues -- 1.42969 1.43545 1.43959 1.44994 1.45449 Alpha virt. eigenvalues -- 1.45726 1.46615 1.47155 1.48287 1.48589 Alpha virt. eigenvalues -- 1.49479 1.49718 1.50995 1.52333 1.52647 Alpha virt. eigenvalues -- 1.53546 1.53939 1.54808 1.55089 1.55414 Alpha virt. eigenvalues -- 1.56627 1.57265 1.57361 1.58303 1.58997 Alpha virt. eigenvalues -- 1.59437 1.60553 1.60895 1.61491 1.61898 Alpha virt. eigenvalues -- 1.62689 1.63279 1.63751 1.64181 1.65193 Alpha virt. eigenvalues -- 1.65459 1.65865 1.66800 1.67445 1.68056 Alpha virt. eigenvalues -- 1.68965 1.69299 1.69759 1.70179 1.71186 Alpha virt. eigenvalues -- 1.71994 1.72376 1.73448 1.73523 1.74132 Alpha virt. eigenvalues -- 1.74862 1.76141 1.76619 1.76846 1.78611 Alpha virt. eigenvalues -- 1.78839 1.79633 1.80540 1.81241 1.82399 Alpha virt. eigenvalues -- 1.82537 1.83391 1.84448 1.85881 1.86796 Alpha virt. eigenvalues -- 1.86967 1.87043 1.88544 1.89284 1.90311 Alpha virt. eigenvalues -- 1.90876 1.91340 1.92078 1.93217 1.94060 Alpha virt. eigenvalues -- 1.94463 1.95492 1.96811 1.98415 1.99440 Alpha virt. eigenvalues -- 1.99926 2.00388 2.01212 2.02236 2.02750 Alpha virt. eigenvalues -- 2.04052 2.04481 2.05539 2.06577 2.06955 Alpha virt. eigenvalues -- 2.07256 2.08066 2.09485 2.09736 2.11289 Alpha virt. eigenvalues -- 2.12730 2.13559 2.14145 2.15015 2.15192 Alpha virt. eigenvalues -- 2.16688 2.17472 2.18184 2.18902 2.19860 Alpha virt. eigenvalues -- 2.21518 2.22607 2.23407 2.24302 2.24981 Alpha virt. eigenvalues -- 2.26171 2.27302 2.28557 2.29608 2.30897 Alpha virt. eigenvalues -- 2.31230 2.33045 2.34013 2.34496 2.36620 Alpha virt. eigenvalues -- 2.38092 2.38985 2.39364 2.40584 2.41207 Alpha virt. eigenvalues -- 2.43102 2.44025 2.46266 2.46836 2.48120 Alpha virt. eigenvalues -- 2.49578 2.50471 2.51527 2.52087 2.53321 Alpha virt. eigenvalues -- 2.54699 2.56499 2.57612 2.60135 2.62062 Alpha virt. eigenvalues -- 2.62442 2.63495 2.65322 2.65433 2.66687 Alpha virt. eigenvalues -- 2.69171 2.69951 2.71821 2.73656 2.75748 Alpha virt. eigenvalues -- 2.77130 2.77642 2.80068 2.80790 2.81837 Alpha virt. eigenvalues -- 2.83495 2.84780 2.89206 2.90096 2.90359 Alpha virt. eigenvalues -- 2.91804 2.95940 2.96589 2.97994 3.00183 Alpha virt. eigenvalues -- 3.01140 3.02151 3.03218 3.06100 3.06832 Alpha virt. eigenvalues -- 3.07844 3.11459 3.12609 3.13236 3.13839 Alpha virt. eigenvalues -- 3.17452 3.18598 3.23138 3.23591 3.24094 Alpha virt. eigenvalues -- 3.26151 3.26575 3.28019 3.30284 3.31289 Alpha virt. eigenvalues -- 3.32830 3.33717 3.35312 3.35806 3.36556 Alpha virt. eigenvalues -- 3.39073 3.39743 3.41229 3.41566 3.42454 Alpha virt. eigenvalues -- 3.44553 3.45122 3.45346 3.48130 3.49627 Alpha virt. eigenvalues -- 3.50296 3.51392 3.52440 3.53107 3.53796 Alpha virt. eigenvalues -- 3.54399 3.55698 3.56949 3.58641 3.59412 Alpha virt. eigenvalues -- 3.59673 3.61217 3.61952 3.62962 3.63241 Alpha virt. eigenvalues -- 3.65018 3.65744 3.67002 3.67683 3.69216 Alpha virt. eigenvalues -- 3.70565 3.71244 3.72294 3.73212 3.74372 Alpha virt. eigenvalues -- 3.74738 3.76528 3.78110 3.79324 3.80275 Alpha virt. eigenvalues -- 3.80893 3.81825 3.83861 3.84698 3.85853 Alpha virt. eigenvalues -- 3.87348 3.88427 3.89005 3.90017 3.90704 Alpha virt. eigenvalues -- 3.91498 3.92591 3.93914 3.95489 3.96479 Alpha virt. eigenvalues -- 3.96759 3.98722 3.99681 3.99898 4.00927 Alpha virt. eigenvalues -- 4.02055 4.03638 4.04775 4.06362 4.07061 Alpha virt. eigenvalues -- 4.08398 4.09118 4.10693 4.11922 4.13313 Alpha virt. eigenvalues -- 4.14868 4.15337 4.16709 4.17949 4.19632 Alpha virt. eigenvalues -- 4.19945 4.20840 4.21846 4.23421 4.24542 Alpha virt. eigenvalues -- 4.25994 4.26802 4.28455 4.29621 4.30461 Alpha virt. eigenvalues -- 4.31520 4.33264 4.34634 4.36632 4.38495 Alpha virt. eigenvalues -- 4.39413 4.40302 4.41927 4.43757 4.44924 Alpha virt. eigenvalues -- 4.45467 4.45898 4.47413 4.47602 4.50112 Alpha virt. eigenvalues -- 4.51475 4.52031 4.54082 4.54371 4.55717 Alpha virt. eigenvalues -- 4.57848 4.58972 4.59616 4.60531 4.62355 Alpha virt. eigenvalues -- 4.64178 4.65072 4.66254 4.68227 4.69187 Alpha virt. eigenvalues -- 4.69752 4.71650 4.72558 4.73174 4.73636 Alpha virt. eigenvalues -- 4.76046 4.77808 4.79088 4.79415 4.81211 Alpha virt. eigenvalues -- 4.82856 4.82943 4.85063 4.86426 4.88388 Alpha virt. eigenvalues -- 4.89331 4.90323 4.93368 4.94222 4.95570 Alpha virt. eigenvalues -- 4.96831 4.99957 5.00752 5.02288 5.04110 Alpha virt. eigenvalues -- 5.05679 5.06514 5.07908 5.09677 5.10949 Alpha virt. eigenvalues -- 5.13327 5.13847 5.14360 5.16900 5.17480 Alpha virt. eigenvalues -- 5.18477 5.20325 5.21326 5.21851 5.23088 Alpha virt. eigenvalues -- 5.24039 5.24397 5.26223 5.27556 5.28232 Alpha virt. eigenvalues -- 5.29685 5.31436 5.33748 5.35048 5.35472 Alpha virt. eigenvalues -- 5.37308 5.39064 5.40194 5.43079 5.44124 Alpha virt. eigenvalues -- 5.47790 5.49205 5.50477 5.52187 5.54206 Alpha virt. eigenvalues -- 5.55270 5.55749 5.58357 5.62252 5.64929 Alpha virt. eigenvalues -- 5.66858 5.69826 5.71129 5.79807 5.80414 Alpha virt. eigenvalues -- 5.83936 5.86123 5.87547 5.90058 5.91226 Alpha virt. eigenvalues -- 5.92424 5.95529 5.96621 5.99695 6.01657 Alpha virt. eigenvalues -- 6.04577 6.07233 6.09970 6.10815 6.11950 Alpha virt. eigenvalues -- 6.16107 6.26906 6.32520 6.35656 6.39273 Alpha virt. eigenvalues -- 6.42758 6.47510 6.50376 6.53844 6.55280 Alpha virt. eigenvalues -- 6.57510 6.58684 6.59605 6.60513 6.61988 Alpha virt. eigenvalues -- 6.66118 6.67311 6.70338 6.70962 6.73761 Alpha virt. eigenvalues -- 6.75200 6.77752 6.79066 6.81101 6.85553 Alpha virt. eigenvalues -- 6.86962 6.92383 6.93640 6.97662 6.99233 Alpha virt. eigenvalues -- 7.01157 7.03957 7.05400 7.06135 7.07578 Alpha virt. eigenvalues -- 7.07971 7.13730 7.15728 7.17080 7.20207 Alpha virt. eigenvalues -- 7.21766 7.23861 7.27217 7.31416 7.33073 Alpha virt. eigenvalues -- 7.41205 7.47212 7.57138 7.57863 7.64921 Alpha virt. eigenvalues -- 7.74250 7.80177 7.81536 7.93500 8.06800 Alpha virt. eigenvalues -- 8.27074 8.36872 8.47161 14.88973 15.49543 Alpha virt. eigenvalues -- 15.90649 16.49228 17.00444 17.48202 17.65089 Alpha virt. eigenvalues -- 18.23988 19.05476 20.28682 Beta occ. eigenvalues -- -19.32513 -19.32289 -19.31947 -19.28735 -10.36405 Beta occ. eigenvalues -- -10.34175 -10.30194 -10.29257 -10.28844 -10.28036 Beta occ. eigenvalues -- -1.24772 -1.21310 -1.03963 -1.02606 -0.90261 Beta occ. eigenvalues -- -0.85667 -0.80784 -0.80352 -0.68753 -0.66923 Beta occ. eigenvalues -- -0.62582 -0.59774 -0.58509 -0.57716 -0.55882 Beta occ. eigenvalues -- -0.53249 -0.52520 -0.51337 -0.50137 -0.49007 Beta occ. eigenvalues -- -0.48143 -0.47873 -0.47188 -0.46584 -0.44419 Beta occ. eigenvalues -- -0.43419 -0.40781 -0.39152 -0.36662 -0.35847 Beta virt. eigenvalues -- 0.00763 0.02743 0.03395 0.03850 0.04237 Beta virt. eigenvalues -- 0.05330 0.05355 0.05676 0.06179 0.06384 Beta virt. eigenvalues -- 0.07511 0.07925 0.08096 0.08746 0.09211 Beta virt. eigenvalues -- 0.09676 0.10420 0.10698 0.11102 0.11406 Beta virt. eigenvalues -- 0.11891 0.12632 0.13072 0.13501 0.13760 Beta virt. eigenvalues -- 0.13981 0.14202 0.14715 0.14931 0.15430 Beta virt. eigenvalues -- 0.15680 0.16060 0.16385 0.16875 0.17495 Beta virt. eigenvalues -- 0.18005 0.18641 0.19115 0.19947 0.20686 Beta virt. eigenvalues -- 0.21497 0.21760 0.21940 0.22506 0.22745 Beta virt. eigenvalues -- 0.23361 0.23485 0.23982 0.24510 0.25029 Beta virt. eigenvalues -- 0.25551 0.25736 0.26456 0.27003 0.27278 Beta virt. eigenvalues -- 0.27823 0.28380 0.28590 0.28977 0.29220 Beta virt. eigenvalues -- 0.30071 0.30594 0.30911 0.31207 0.31485 Beta virt. eigenvalues -- 0.32196 0.32325 0.32910 0.33635 0.33652 Beta virt. eigenvalues -- 0.34631 0.35405 0.35614 0.36515 0.36845 Beta virt. eigenvalues -- 0.37253 0.37336 0.38067 0.38609 0.38983 Beta virt. eigenvalues -- 0.39400 0.39845 0.40392 0.40707 0.40966 Beta virt. eigenvalues -- 0.41184 0.41826 0.42522 0.42893 0.43091 Beta virt. eigenvalues -- 0.43157 0.43425 0.43571 0.44012 0.44260 Beta virt. eigenvalues -- 0.44646 0.45544 0.45972 0.46692 0.46900 Beta virt. eigenvalues -- 0.47558 0.47871 0.48299 0.48907 0.49419 Beta virt. eigenvalues -- 0.49588 0.49908 0.50145 0.51418 0.51555 Beta virt. eigenvalues -- 0.52025 0.52706 0.53096 0.53297 0.53599 Beta virt. eigenvalues -- 0.54158 0.54490 0.55164 0.55624 0.55885 Beta virt. eigenvalues -- 0.56212 0.56494 0.56932 0.57772 0.57958 Beta virt. eigenvalues -- 0.58681 0.59112 0.60021 0.60534 0.60919 Beta virt. eigenvalues -- 0.61646 0.61977 0.62181 0.63414 0.64096 Beta virt. eigenvalues -- 0.64333 0.64689 0.65007 0.66110 0.67158 Beta virt. eigenvalues -- 0.67850 0.68638 0.69207 0.69829 0.70415 Beta virt. eigenvalues -- 0.71181 0.72096 0.72678 0.73695 0.74270 Beta virt. eigenvalues -- 0.74310 0.75243 0.75531 0.76442 0.76875 Beta virt. eigenvalues -- 0.77881 0.78429 0.78924 0.79120 0.80139 Beta virt. eigenvalues -- 0.80292 0.80994 0.81308 0.81941 0.82571 Beta virt. eigenvalues -- 0.83020 0.83955 0.84926 0.85482 0.86787 Beta virt. eigenvalues -- 0.86971 0.87216 0.87663 0.88369 0.89180 Beta virt. eigenvalues -- 0.89389 0.89773 0.90377 0.90844 0.91550 Beta virt. eigenvalues -- 0.92034 0.92490 0.92893 0.93207 0.94009 Beta virt. eigenvalues -- 0.94618 0.95572 0.96172 0.96304 0.96884 Beta virt. eigenvalues -- 0.97587 0.97802 0.98191 0.98387 0.99470 Beta virt. eigenvalues -- 0.99611 1.00316 1.01520 1.02037 1.02889 Beta virt. eigenvalues -- 1.03147 1.03415 1.04220 1.04943 1.05929 Beta virt. eigenvalues -- 1.06201 1.06279 1.06748 1.07656 1.08299 Beta virt. eigenvalues -- 1.08922 1.09449 1.10235 1.11075 1.11430 Beta virt. eigenvalues -- 1.11961 1.12452 1.12989 1.13301 1.14387 Beta virt. eigenvalues -- 1.14900 1.15801 1.16131 1.17188 1.17510 Beta virt. eigenvalues -- 1.18560 1.18996 1.19636 1.20252 1.20392 Beta virt. eigenvalues -- 1.21402 1.21734 1.22975 1.23393 1.24177 Beta virt. eigenvalues -- 1.24908 1.25469 1.25739 1.26515 1.27184 Beta virt. eigenvalues -- 1.28120 1.28341 1.29695 1.29949 1.31568 Beta virt. eigenvalues -- 1.31873 1.32775 1.33714 1.34469 1.34899 Beta virt. eigenvalues -- 1.35437 1.35839 1.36674 1.36868 1.38262 Beta virt. eigenvalues -- 1.38585 1.40439 1.41021 1.41446 1.41712 Beta virt. eigenvalues -- 1.42185 1.43087 1.43676 1.43997 1.45116 Beta virt. eigenvalues -- 1.45612 1.45922 1.46727 1.47182 1.48541 Beta virt. eigenvalues -- 1.48803 1.49554 1.49766 1.51086 1.52422 Beta virt. eigenvalues -- 1.52789 1.53802 1.54041 1.54900 1.55222 Beta virt. eigenvalues -- 1.55459 1.56704 1.57367 1.57528 1.58396 Beta virt. eigenvalues -- 1.59142 1.59748 1.60637 1.60969 1.61710 Beta virt. eigenvalues -- 1.62029 1.62809 1.63401 1.63857 1.64278 Beta virt. eigenvalues -- 1.65301 1.65543 1.65958 1.66902 1.67638 Beta virt. eigenvalues -- 1.68194 1.69097 1.69535 1.69857 1.70295 Beta virt. eigenvalues -- 1.71263 1.72077 1.72467 1.73584 1.73637 Beta virt. eigenvalues -- 1.74301 1.75038 1.76184 1.76687 1.76967 Beta virt. eigenvalues -- 1.78830 1.78998 1.79838 1.80644 1.81352 Beta virt. eigenvalues -- 1.82520 1.82679 1.83606 1.84681 1.86086 Beta virt. eigenvalues -- 1.86913 1.87027 1.87244 1.88644 1.89464 Beta virt. eigenvalues -- 1.90447 1.90997 1.91442 1.92164 1.93412 Beta virt. eigenvalues -- 1.94219 1.94631 1.95589 1.96922 1.98553 Beta virt. eigenvalues -- 1.99602 2.00041 2.00681 2.01355 2.02461 Beta virt. eigenvalues -- 2.03005 2.04226 2.04610 2.05678 2.06779 Beta virt. eigenvalues -- 2.07188 2.07375 2.08279 2.09633 2.09928 Beta virt. eigenvalues -- 2.11398 2.12941 2.13678 2.14247 2.15092 Beta virt. eigenvalues -- 2.15319 2.16804 2.17646 2.18369 2.19044 Beta virt. eigenvalues -- 2.19932 2.21690 2.22731 2.23546 2.24378 Beta virt. eigenvalues -- 2.25105 2.26373 2.27496 2.28643 2.29726 Beta virt. eigenvalues -- 2.31216 2.31316 2.33205 2.34198 2.34709 Beta virt. eigenvalues -- 2.36859 2.38288 2.39189 2.39493 2.40858 Beta virt. eigenvalues -- 2.41433 2.43246 2.44370 2.46417 2.47012 Beta virt. eigenvalues -- 2.48302 2.49768 2.50781 2.51818 2.52405 Beta virt. eigenvalues -- 2.53468 2.54927 2.56641 2.57724 2.60290 Beta virt. eigenvalues -- 2.62253 2.62758 2.63742 2.65479 2.65555 Beta virt. eigenvalues -- 2.66911 2.69315 2.70149 2.72011 2.73881 Beta virt. eigenvalues -- 2.75884 2.77308 2.77895 2.80460 2.81019 Beta virt. eigenvalues -- 2.82140 2.83714 2.84982 2.89358 2.90509 Beta virt. eigenvalues -- 2.90612 2.92184 2.96172 2.97058 2.98248 Beta virt. eigenvalues -- 3.00486 3.01410 3.02337 3.03810 3.06381 Beta virt. eigenvalues -- 3.07122 3.08163 3.11681 3.12845 3.13479 Beta virt. eigenvalues -- 3.14321 3.17732 3.18851 3.23433 3.23788 Beta virt. eigenvalues -- 3.24443 3.26632 3.26770 3.28389 3.30573 Beta virt. eigenvalues -- 3.31701 3.33203 3.34232 3.35633 3.36135 Beta virt. eigenvalues -- 3.36801 3.39361 3.40532 3.41400 3.42295 Beta virt. eigenvalues -- 3.42650 3.44859 3.45287 3.45746 3.48585 Beta virt. eigenvalues -- 3.50142 3.50446 3.51662 3.52850 3.53399 Beta virt. eigenvalues -- 3.54075 3.54926 3.56043 3.57066 3.58866 Beta virt. eigenvalues -- 3.59645 3.59878 3.61454 3.62336 3.63392 Beta virt. eigenvalues -- 3.63443 3.65477 3.65919 3.67299 3.68052 Beta virt. eigenvalues -- 3.69800 3.70884 3.71614 3.72698 3.73497 Beta virt. eigenvalues -- 3.74951 3.75144 3.76709 3.78427 3.79545 Beta virt. eigenvalues -- 3.80400 3.81551 3.82107 3.84314 3.85281 Beta virt. eigenvalues -- 3.86190 3.87757 3.88668 3.89341 3.90444 Beta virt. eigenvalues -- 3.91213 3.91901 3.92842 3.94324 3.95963 Beta virt. eigenvalues -- 3.96638 3.97082 3.99226 4.00018 4.00251 Beta virt. eigenvalues -- 4.01233 4.02250 4.04028 4.04953 4.06699 Beta virt. eigenvalues -- 4.07478 4.08887 4.09389 4.11032 4.12179 Beta virt. eigenvalues -- 4.13640 4.15164 4.15722 4.17211 4.18413 Beta virt. eigenvalues -- 4.20194 4.20635 4.21040 4.21988 4.23716 Beta virt. eigenvalues -- 4.24722 4.26219 4.27176 4.28641 4.29852 Beta virt. eigenvalues -- 4.30714 4.31739 4.33677 4.34988 4.36872 Beta virt. eigenvalues -- 4.39022 4.39946 4.40700 4.42232 4.44103 Beta virt. eigenvalues -- 4.45112 4.45658 4.46403 4.47739 4.47896 Beta virt. eigenvalues -- 4.50280 4.51667 4.52242 4.54329 4.54792 Beta virt. eigenvalues -- 4.56135 4.58250 4.59178 4.59863 4.60681 Beta virt. eigenvalues -- 4.62540 4.64277 4.65336 4.66413 4.68440 Beta virt. eigenvalues -- 4.69481 4.70012 4.71776 4.72757 4.73430 Beta virt. eigenvalues -- 4.73783 4.76240 4.78026 4.79308 4.79601 Beta virt. eigenvalues -- 4.81377 4.83051 4.83166 4.85262 4.86583 Beta virt. eigenvalues -- 4.88741 4.89431 4.90685 4.93575 4.94385 Beta virt. eigenvalues -- 4.95771 4.97015 5.00161 5.00955 5.02514 Beta virt. eigenvalues -- 5.04269 5.05887 5.06790 5.08198 5.09756 Beta virt. eigenvalues -- 5.11119 5.13570 5.14058 5.14620 5.17116 Beta virt. eigenvalues -- 5.17598 5.18599 5.20697 5.21457 5.22126 Beta virt. eigenvalues -- 5.23249 5.24256 5.24535 5.26379 5.27830 Beta virt. eigenvalues -- 5.28398 5.29828 5.31681 5.33906 5.35194 Beta virt. eigenvalues -- 5.35702 5.37427 5.39152 5.40320 5.43257 Beta virt. eigenvalues -- 5.44283 5.47970 5.49338 5.50641 5.52631 Beta virt. eigenvalues -- 5.54404 5.55405 5.55943 5.58548 5.62621 Beta virt. eigenvalues -- 5.65323 5.66993 5.69987 5.71231 5.80098 Beta virt. eigenvalues -- 5.80651 5.84015 5.86214 5.87677 5.90169 Beta virt. eigenvalues -- 5.91449 5.92541 5.95700 5.96698 5.99827 Beta virt. eigenvalues -- 6.01792 6.04707 6.07486 6.10197 6.10870 Beta virt. eigenvalues -- 6.12087 6.16399 6.26987 6.32726 6.36121 Beta virt. eigenvalues -- 6.39386 6.42880 6.47990 6.50712 6.54249 Beta virt. eigenvalues -- 6.55447 6.57635 6.58972 6.60099 6.60608 Beta virt. eigenvalues -- 6.62260 6.66243 6.67452 6.70544 6.71200 Beta virt. eigenvalues -- 6.73879 6.75334 6.77914 6.79241 6.81211 Beta virt. eigenvalues -- 6.85851 6.87442 6.93106 6.93723 6.97993 Beta virt. eigenvalues -- 6.99612 7.01332 7.04235 7.05693 7.06992 Beta virt. eigenvalues -- 7.08300 7.08391 7.13991 7.15967 7.17579 Beta virt. eigenvalues -- 7.20398 7.22341 7.24400 7.27377 7.31920 Beta virt. eigenvalues -- 7.33529 7.41316 7.47693 7.57372 7.58336 Beta virt. eigenvalues -- 7.65113 7.74661 7.80602 7.81681 7.93534 Beta virt. eigenvalues -- 8.07539 8.27145 8.37600 8.47180 14.89523 Beta virt. eigenvalues -- 15.49681 15.91184 16.49297 17.01427 17.48277 Beta virt. eigenvalues -- 17.65173 18.24002 19.05551 20.29023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.679604 0.411330 0.376669 0.478669 -0.503107 -0.060303 2 H 0.411330 0.446651 -0.070275 0.017590 0.070601 -0.015306 3 H 0.376669 -0.070275 0.524590 -0.063917 -0.164101 -0.017411 4 H 0.478669 0.017590 -0.063917 0.462380 -0.013877 0.027646 5 C -0.503107 0.070601 -0.164101 -0.013877 6.703467 -0.207177 6 C -0.060303 -0.015306 -0.017411 0.027646 -0.207177 6.629098 7 H 0.019944 0.004642 0.002260 0.001694 -0.093438 0.536372 8 H -0.023172 -0.016915 0.008188 -0.001208 0.000381 0.339953 9 C -0.047938 0.001526 -0.017384 -0.009413 0.072104 -0.512994 10 H -0.000421 -0.001601 0.002825 0.003108 0.000309 0.022299 11 C -0.008512 0.002580 -0.006343 -0.002298 -0.035829 -0.002464 12 H -0.004350 0.000025 -0.001229 -0.000622 -0.003924 -0.004991 13 H 0.002326 0.000290 -0.000197 0.000077 -0.010149 0.000635 14 H -0.001199 0.000120 0.000345 -0.000245 0.003494 -0.013360 15 C -0.093118 -0.051199 0.063053 -0.080717 -1.227549 -0.028435 16 H 0.008741 0.000697 0.002504 -0.007505 -0.092193 -0.075553 17 H -0.015367 -0.001237 0.001899 -0.005242 -0.097585 -0.008257 18 H -0.026960 -0.010053 0.006386 -0.017614 -0.071666 0.005767 19 O 0.114458 -0.005836 0.016311 -0.012974 -0.592528 0.117427 20 O -0.031056 0.003269 0.001242 -0.005046 -0.079097 0.009099 21 H -0.009077 -0.000815 -0.000726 -0.004979 0.003415 -0.031603 22 O 0.012853 -0.004706 0.012268 0.002060 0.043951 0.147296 23 O 0.007944 0.001165 0.001013 0.003613 -0.011197 -0.041103 7 8 9 10 11 12 1 C 0.019944 -0.023172 -0.047938 -0.000421 -0.008512 -0.004350 2 H 0.004642 -0.016915 0.001526 -0.001601 0.002580 0.000025 3 H 0.002260 0.008188 -0.017384 0.002825 -0.006343 -0.001229 4 H 0.001694 -0.001208 -0.009413 0.003108 -0.002298 -0.000622 5 C -0.093438 0.000381 0.072104 0.000309 -0.035829 -0.003924 6 C 0.536372 0.339953 -0.512994 0.022299 -0.002464 -0.004991 7 H 0.676058 -0.076158 -0.111876 0.000520 -0.018424 -0.030148 8 H -0.076158 0.526955 -0.165876 0.001439 0.012673 0.005295 9 C -0.111876 -0.165876 7.212131 -0.001790 -0.544402 -0.016910 10 H 0.000520 0.001439 -0.001790 0.627559 0.010987 0.000254 11 C -0.018424 0.012673 -0.544402 0.010987 6.309301 0.344604 12 H -0.030148 0.005295 -0.016910 0.000254 0.344604 0.411761 13 H 0.002379 0.000237 -0.048444 -0.001517 0.429946 -0.010593 14 H -0.000980 0.003458 -0.016168 0.002466 0.407584 -0.016248 15 C -0.116962 0.040567 -0.000159 0.002220 0.006391 0.001523 16 H -0.036198 -0.005207 0.009201 -0.001121 0.001016 0.000099 17 H -0.006811 0.003002 0.001118 0.000193 0.001781 -0.000254 18 H -0.004547 0.008988 -0.001872 -0.000550 0.000310 0.000521 19 O 0.006600 -0.006147 0.014802 0.024583 0.000339 0.013401 20 O -0.003462 0.000137 -0.029011 0.171168 0.012531 -0.001610 21 H 0.000161 -0.002958 0.036476 -0.004148 -0.006243 0.001302 22 O 0.014476 -0.011627 -0.763430 -0.000696 0.122326 0.001926 23 O 0.002087 -0.003078 0.007737 0.008219 -0.059093 -0.001006 13 14 15 16 17 18 1 C 0.002326 -0.001199 -0.093118 0.008741 -0.015367 -0.026960 2 H 0.000290 0.000120 -0.051199 0.000697 -0.001237 -0.010053 3 H -0.000197 0.000345 0.063053 0.002504 0.001899 0.006386 4 H 0.000077 -0.000245 -0.080717 -0.007505 -0.005242 -0.017614 5 C -0.010149 0.003494 -1.227549 -0.092193 -0.097585 -0.071666 6 C 0.000635 -0.013360 -0.028435 -0.075553 -0.008257 0.005767 7 H 0.002379 -0.000980 -0.116962 -0.036198 -0.006811 -0.004547 8 H 0.000237 0.003458 0.040567 -0.005207 0.003002 0.008988 9 C -0.048444 -0.016168 -0.000159 0.009201 0.001118 -0.001872 10 H -0.001517 0.002466 0.002220 -0.001121 0.000193 -0.000550 11 C 0.429946 0.407584 0.006391 0.001016 0.001781 0.000310 12 H -0.010593 -0.016248 0.001523 0.000099 -0.000254 0.000521 13 H 0.357672 -0.004176 0.000029 -0.000023 0.000134 0.000027 14 H -0.004176 0.408323 0.001610 0.000142 0.000125 -0.000021 15 C 0.000029 0.001610 7.525076 0.467440 0.498898 0.440720 16 H -0.000023 0.000142 0.467440 0.423347 0.012112 -0.011033 17 H 0.000134 0.000125 0.498898 0.012112 0.362021 -0.007392 18 H 0.000027 -0.000021 0.440720 -0.011033 -0.007392 0.424633 19 O 0.001267 -0.003121 0.031803 0.037052 -0.003554 0.023906 20 O -0.001518 0.003474 0.022359 -0.005059 0.002675 -0.006322 21 H -0.004191 0.000211 0.002678 -0.000062 0.000578 -0.000008 22 O 0.008431 -0.034922 -0.006938 0.000774 -0.001145 -0.000279 23 O -0.008450 0.002089 -0.001098 -0.000219 -0.000428 -0.000031 19 20 21 22 23 1 C 0.114458 -0.031056 -0.009077 0.012853 0.007944 2 H -0.005836 0.003269 -0.000815 -0.004706 0.001165 3 H 0.016311 0.001242 -0.000726 0.012268 0.001013 4 H -0.012974 -0.005046 -0.004979 0.002060 0.003613 5 C -0.592528 -0.079097 0.003415 0.043951 -0.011197 6 C 0.117427 0.009099 -0.031603 0.147296 -0.041103 7 H 0.006600 -0.003462 0.000161 0.014476 0.002087 8 H -0.006147 0.000137 -0.002958 -0.011627 -0.003078 9 C 0.014802 -0.029011 0.036476 -0.763430 0.007737 10 H 0.024583 0.171168 -0.004148 -0.000696 0.008219 11 C 0.000339 0.012531 -0.006243 0.122326 -0.059093 12 H 0.013401 -0.001610 0.001302 0.001926 -0.001006 13 H 0.001267 -0.001518 -0.004191 0.008431 -0.008450 14 H -0.003121 0.003474 0.000211 -0.034922 0.002089 15 C 0.031803 0.022359 0.002678 -0.006938 -0.001098 16 H 0.037052 -0.005059 -0.000062 0.000774 -0.000219 17 H -0.003554 0.002675 0.000578 -0.001145 -0.000428 18 H 0.023906 -0.006322 -0.000008 -0.000279 -0.000031 19 O 9.131890 -0.230887 0.001513 0.006129 0.000301 20 O -0.230887 8.526499 -0.026683 -0.009000 -0.011816 21 H 0.001513 -0.026683 0.469506 0.022791 0.151953 22 O 0.006129 -0.009000 0.022791 9.400409 -0.229490 23 O 0.000301 -0.011816 0.151953 -0.229490 8.636183 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.018302 -0.001442 0.005605 -0.002356 0.007166 0.008269 2 H -0.001442 0.002316 -0.002131 0.001744 0.000883 0.003338 3 H 0.005605 -0.002131 0.005181 -0.003160 -0.004968 -0.006912 4 H -0.002356 0.001744 -0.003160 0.001849 0.002887 0.002342 5 C 0.007166 0.000883 -0.004968 0.002887 0.064233 -0.013443 6 C 0.008269 0.003338 -0.006912 0.002342 -0.013443 0.074562 7 H -0.002019 -0.000103 0.000080 0.000093 -0.002543 0.013220 8 H 0.003954 0.003093 -0.004066 0.001211 -0.000926 0.043731 9 C -0.004601 -0.004406 0.006538 -0.000278 -0.010612 -0.208886 10 H 0.000505 0.000199 -0.000610 0.000359 -0.002705 0.004399 11 C 0.002149 0.001205 -0.000675 0.000654 -0.008840 0.065919 12 H 0.000083 -0.000024 0.000083 -0.000026 0.002323 -0.002914 13 H 0.000264 0.000108 0.000057 0.000036 -0.001078 0.008243 14 H -0.000066 0.000065 -0.000190 0.000047 -0.000768 0.004976 15 C 0.004210 -0.001674 0.000639 -0.000791 -0.004995 -0.011112 16 H -0.001685 -0.000441 0.000543 -0.000585 -0.007877 0.000469 17 H 0.001183 0.000285 -0.000143 0.000277 0.002318 -0.000488 18 H 0.001368 0.000065 -0.000328 0.000240 0.000644 -0.000120 19 O -0.001877 -0.000242 0.000663 -0.001127 -0.002640 0.000954 20 O -0.000876 -0.000734 0.001257 -0.000701 0.001304 -0.006013 21 H -0.001548 -0.000529 0.002326 -0.000837 0.000773 -0.004817 22 O 0.000428 -0.000783 0.000650 -0.000190 0.001501 0.007815 23 O -0.002773 -0.001077 0.002443 -0.000804 0.003975 -0.040208 7 8 9 10 11 12 1 C -0.002019 0.003954 -0.004601 0.000505 0.002149 0.000083 2 H -0.000103 0.003093 -0.004406 0.000199 0.001205 -0.000024 3 H 0.000080 -0.004066 0.006538 -0.000610 -0.000675 0.000083 4 H 0.000093 0.001211 -0.000278 0.000359 0.000654 -0.000026 5 C -0.002543 -0.000926 -0.010612 -0.002705 -0.008840 0.002323 6 C 0.013220 0.043731 -0.208886 0.004399 0.065919 -0.002914 7 H 0.002934 -0.000550 -0.036119 -0.000124 0.004545 -0.001318 8 H -0.000550 0.035166 -0.034064 0.000223 0.007124 0.000908 9 C -0.036119 -0.034064 1.249202 0.004522 -0.151832 0.014598 10 H -0.000124 0.000223 0.004522 -0.000949 0.002510 -0.000854 11 C 0.004545 0.007124 -0.151832 0.002510 0.032388 -0.014010 12 H -0.001318 0.000908 0.014598 -0.000854 -0.014010 0.018283 13 H 0.000632 0.000704 -0.025933 0.000973 0.016518 -0.005013 14 H 0.001808 -0.001635 -0.008372 -0.000113 0.021035 -0.002585 15 C -0.001693 -0.002336 0.004287 -0.000412 -0.000920 0.000157 16 H -0.000737 0.000234 0.000239 -0.000076 -0.000076 -0.000061 17 H -0.000944 0.001483 -0.001942 0.000101 0.000776 -0.000061 18 H 0.000700 -0.000287 0.000692 -0.000067 -0.000298 0.000028 19 O -0.000492 0.001012 -0.005836 -0.000998 0.000901 -0.000163 20 O -0.000906 -0.000816 -0.006752 0.000401 -0.004598 0.000963 21 H 0.000239 -0.000522 0.002248 0.000115 -0.002731 0.000226 22 O -0.000049 -0.002641 -0.033184 0.001124 0.032651 -0.003148 23 O -0.000370 -0.002894 0.045728 -0.002199 -0.033367 0.001703 13 14 15 16 17 18 1 C 0.000264 -0.000066 0.004210 -0.001685 0.001183 0.001368 2 H 0.000108 0.000065 -0.001674 -0.000441 0.000285 0.000065 3 H 0.000057 -0.000190 0.000639 0.000543 -0.000143 -0.000328 4 H 0.000036 0.000047 -0.000791 -0.000585 0.000277 0.000240 5 C -0.001078 -0.000768 -0.004995 -0.007877 0.002318 0.000644 6 C 0.008243 0.004976 -0.011112 0.000469 -0.000488 -0.000120 7 H 0.000632 0.001808 -0.001693 -0.000737 -0.000944 0.000700 8 H 0.000704 -0.001635 -0.002336 0.000234 0.001483 -0.000287 9 C -0.025933 -0.008372 0.004287 0.000239 -0.001942 0.000692 10 H 0.000973 -0.000113 -0.000412 -0.000076 0.000101 -0.000067 11 C 0.016518 0.021035 -0.000920 -0.000076 0.000776 -0.000298 12 H -0.005013 -0.002585 0.000157 -0.000061 -0.000061 0.000028 13 H 0.008752 0.001312 -0.000129 -0.000053 0.000066 -0.000018 14 H 0.001312 0.021785 0.000056 0.000061 0.000078 -0.000032 15 C -0.000129 0.000056 0.011455 0.006678 -0.003757 -0.000803 16 H -0.000053 0.000061 0.006678 0.001607 0.000672 0.000104 17 H 0.000066 0.000078 -0.003757 0.000672 0.000520 -0.000967 18 H -0.000018 -0.000032 -0.000803 0.000104 -0.000967 -0.001135 19 O -0.000082 -0.000012 0.003177 0.000415 -0.000003 0.000330 20 O -0.001517 0.000000 0.000496 0.000133 -0.000101 -0.000195 21 H -0.001060 0.000292 0.000300 0.000058 -0.000073 0.000051 22 O 0.013795 0.001448 0.000151 0.000113 -0.000141 -0.000036 23 O -0.010814 0.000225 0.000835 0.000108 -0.000215 0.000080 19 20 21 22 23 1 C -0.001877 -0.000876 -0.001548 0.000428 -0.002773 2 H -0.000242 -0.000734 -0.000529 -0.000783 -0.001077 3 H 0.000663 0.001257 0.002326 0.000650 0.002443 4 H -0.001127 -0.000701 -0.000837 -0.000190 -0.000804 5 C -0.002640 0.001304 0.000773 0.001501 0.003975 6 C 0.000954 -0.006013 -0.004817 0.007815 -0.040208 7 H -0.000492 -0.000906 0.000239 -0.000049 -0.000370 8 H 0.001012 -0.000816 -0.000522 -0.002641 -0.002894 9 C -0.005836 -0.006752 0.002248 -0.033184 0.045728 10 H -0.000998 0.000401 0.000115 0.001124 -0.002199 11 C 0.000901 -0.004598 -0.002731 0.032651 -0.033367 12 H -0.000163 0.000963 0.000226 -0.003148 0.001703 13 H -0.000082 -0.001517 -0.001060 0.013795 -0.010814 14 H -0.000012 0.000000 0.000292 0.001448 0.000225 15 C 0.003177 0.000496 0.000300 0.000151 0.000835 16 H 0.000415 0.000133 0.000058 0.000113 0.000108 17 H -0.000003 -0.000101 -0.000073 -0.000141 -0.000215 18 H 0.000330 -0.000195 0.000051 -0.000036 0.000080 19 O 0.001431 0.000196 -0.000103 0.000511 0.000255 20 O 0.000196 0.019139 0.000200 -0.004625 0.006312 21 H -0.000103 0.000200 -0.007604 -0.009770 0.017550 22 O 0.000511 -0.004625 -0.009770 0.107425 -0.130947 23 O 0.000255 0.006312 0.017550 -0.130947 0.345751 Mulliken charges and spin densities: 1 2 1 C -1.287956 -0.002360 2 H 0.217459 -0.000286 3 H 0.322029 0.002880 4 H 0.228821 0.000885 5 C 2.305693 0.026610 6 C -0.816634 -0.056676 7 H 0.231809 -0.023716 8 H 0.361073 0.048106 9 C 0.932571 0.795238 10 H 0.133694 0.006320 11 C -0.978760 -0.028974 12 H 0.311173 0.009177 13 H 0.285808 0.005762 14 H 0.257001 0.039416 15 C -1.498195 0.003818 16 H 0.271048 -0.000156 17 H 0.262736 -0.001077 18 H 0.247090 0.000016 19 O -0.686734 -0.003729 20 O -0.311887 0.002569 21 H 0.400911 -0.005217 22 O -0.733458 -0.017902 23 O -0.455293 0.199296 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.519646 0.001119 5 C 2.305693 0.026610 6 C -0.223752 -0.032286 9 C 0.932571 0.795238 11 C -0.124777 0.025382 15 C -0.717321 0.002600 19 O -0.686734 -0.003729 20 O -0.178193 0.008889 22 O -0.733458 -0.017902 23 O -0.054383 0.194079 Electronic spatial extent (au): = 1515.7079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7755 Y= 2.2940 Z= 0.5164 Tot= 2.9465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2681 YY= -60.4891 ZZ= -61.6032 XY= 3.0029 XZ= 7.5374 YZ= 0.1273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8146 YY= 1.9643 ZZ= 0.8503 XY= 3.0029 XZ= 7.5374 YZ= 0.1273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1577 YYY= -7.2605 ZZZ= 10.1651 XYY= 1.5236 XXY= 7.3299 XXZ= 6.0758 XZZ= 5.6385 YZZ= 0.4376 YYZ= 1.7266 XYZ= -3.8385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.2762 YYYY= -463.0218 ZZZZ= -341.4304 XXXY= 21.5520 XXXZ= 2.0763 YYYX= -4.3092 YYYZ= -4.8173 ZZZX= 9.0669 ZZZY= -5.8051 XXYY= -266.0830 XXZZ= -252.2409 YYZZ= -144.0500 XXYZ= -7.9583 YYXZ= -1.6414 ZZXY= -7.9216 N-N= 6.186765030881D+02 E-N=-2.495416839116D+03 KE= 5.341134873655D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00176 -1.98277 -0.70750 -0.66138 2 H(1) 0.00003 0.11926 0.04256 0.03978 3 H(1) 0.00014 0.62030 0.22134 0.20691 4 H(1) 0.00040 1.77711 0.63412 0.59278 5 C(13) 0.03351 37.67689 13.44405 12.56766 6 C(13) -0.02027 -22.78313 -8.12959 -7.59963 7 H(1) 0.00027 1.22213 0.43609 0.40766 8 H(1) 0.01498 66.94055 23.88605 22.32896 9 C(13) 0.03178 35.72268 12.74674 11.91580 10 H(1) -0.00006 -0.27649 -0.09866 -0.09223 11 C(13) -0.02171 -24.41026 -8.71019 -8.14239 12 H(1) 0.00877 39.20945 13.99091 13.07887 13 H(1) 0.00213 9.52226 3.39778 3.17628 14 H(1) 0.02161 96.58855 34.46519 32.21847 15 C(13) 0.00035 0.39328 0.14033 0.13118 16 H(1) 0.00008 0.36892 0.13164 0.12306 17 H(1) -0.00008 -0.36279 -0.12945 -0.12101 18 H(1) 0.00059 2.63975 0.94193 0.88053 19 O(17) 0.00150 -0.91162 -0.32529 -0.30408 20 O(17) 0.00535 -3.24416 -1.15760 -1.08213 21 H(1) -0.00175 -7.83113 -2.79434 -2.61218 22 O(17) 0.20335 -123.26888 -43.98540 -41.11807 23 O(17) 0.13258 -80.37133 -28.67849 -26.80899 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002360 0.000386 -0.002746 2 Atom 0.001388 -0.000662 -0.000725 3 Atom 0.000698 0.003082 -0.003780 4 Atom 0.001360 0.000594 -0.001954 5 Atom 0.029175 0.000520 -0.029695 6 Atom 0.017071 -0.012273 -0.004798 7 Atom 0.007370 0.000258 -0.007628 8 Atom 0.006665 -0.006850 0.000186 9 Atom -0.362924 0.074139 0.288785 10 Atom -0.005417 -0.003335 0.008751 11 Atom -0.004234 0.003804 0.000429 12 Atom -0.007578 -0.001711 0.009289 13 Atom 0.005277 -0.005754 0.000478 14 Atom -0.002635 0.006603 -0.003968 15 Atom 0.007848 -0.003561 -0.004287 16 Atom 0.002817 -0.000948 -0.001869 17 Atom 0.003472 -0.001980 -0.001492 18 Atom 0.002924 -0.001242 -0.001682 19 Atom 0.007232 0.000695 -0.007928 20 Atom 0.009133 -0.017986 0.008853 21 Atom 0.016167 0.005328 -0.021495 22 Atom 0.629619 -0.349853 -0.279765 23 Atom -0.274360 0.555366 -0.281006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003940 0.001791 0.001324 2 Atom 0.002417 0.002410 0.001783 3 Atom 0.004854 0.002327 0.002804 4 Atom 0.002443 0.000409 0.000411 5 Atom 0.048695 -0.023952 -0.019467 6 Atom -0.001858 -0.001026 -0.002301 7 Atom -0.010911 -0.002674 0.000238 8 Atom -0.004011 0.011670 -0.003007 9 Atom 0.279731 -0.321914 -0.676811 10 Atom 0.002566 -0.002830 -0.003478 11 Atom 0.010815 0.003652 0.001573 12 Atom 0.000300 0.002732 0.009542 13 Atom 0.003201 0.010166 0.002505 14 Atom 0.008563 0.005092 0.005064 15 Atom -0.003691 0.001899 -0.000733 16 Atom -0.001844 -0.001283 0.000623 17 Atom -0.000821 0.001078 -0.000662 18 Atom 0.000407 -0.000415 -0.000354 19 Atom 0.010681 -0.006029 -0.004365 20 Atom 0.024201 -0.044482 -0.026389 21 Atom 0.007174 -0.018834 -0.017953 22 Atom -0.018040 0.059016 0.235734 23 Atom -0.396512 0.145661 -0.409162 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.445 -0.159 -0.149 -0.2483 -0.0810 0.9653 1 C(13) Bbb -0.0027 -0.360 -0.129 -0.120 -0.5942 0.7997 -0.0858 Bcc 0.0060 0.805 0.287 0.269 0.7650 0.5949 0.2467 Baa -0.0025 -1.322 -0.472 -0.441 -0.0419 -0.6710 0.7402 2 H(1) Bbb -0.0022 -1.162 -0.415 -0.387 0.6902 -0.5551 -0.4641 Bcc 0.0047 2.484 0.886 0.829 0.7224 0.4915 0.4864 Baa -0.0049 -2.620 -0.935 -0.874 -0.2238 -0.1988 0.9541 3 H(1) Bbb -0.0031 -1.656 -0.591 -0.552 0.7745 -0.6306 0.0503 Bcc 0.0080 4.275 1.526 1.426 0.5917 0.7502 0.2951 Baa -0.0020 -1.077 -0.384 -0.359 -0.0229 -0.1342 0.9907 4 H(1) Bbb -0.0015 -0.796 -0.284 -0.266 -0.6553 0.7504 0.0864 Bcc 0.0035 1.873 0.669 0.625 0.7550 0.6472 0.1051 Baa -0.0392 -5.264 -1.878 -1.756 0.0108 0.4291 0.9032 5 C(13) Bbb -0.0355 -4.762 -1.699 -1.588 -0.6428 0.6949 -0.3225 Bcc 0.0747 10.026 3.578 3.344 0.7660 0.5771 -0.2833 Baa -0.0131 -1.753 -0.626 -0.585 0.0685 0.9589 0.2754 6 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 0.0222 -0.2774 0.9605 Bcc 0.0172 2.311 0.825 0.771 0.9974 -0.0597 -0.0403 Baa -0.0091 -4.874 -1.739 -1.626 0.4560 0.5112 0.7285 7 H(1) Bbb -0.0064 -3.407 -1.216 -1.136 -0.3715 -0.6345 0.6778 Bcc 0.0155 8.281 2.955 2.762 0.8087 -0.5797 -0.0994 Baa -0.0087 -4.635 -1.654 -1.546 -0.6115 -0.0419 0.7901 8 H(1) Bbb -0.0079 -4.226 -1.508 -1.410 0.1403 0.9770 0.1604 Bcc 0.0166 8.861 3.162 2.956 0.7787 -0.2090 0.5916 Baa -0.5052 -67.793 -24.190 -22.613 -0.3522 0.7779 0.5203 9 C(13) Bbb -0.4950 -66.418 -23.700 -22.155 0.8870 0.1001 0.4508 Bcc 1.0002 134.211 47.890 44.768 -0.2986 -0.6203 0.7253 Baa -0.0072 -3.819 -1.363 -1.274 0.8434 -0.5363 0.0328 10 H(1) Bbb -0.0033 -1.740 -0.621 -0.580 0.4936 0.7974 0.3471 Bcc 0.0104 5.559 1.984 1.854 -0.2123 -0.2766 0.9372 Baa -0.0121 -1.626 -0.580 -0.542 0.8228 -0.5419 -0.1716 11 C(13) Bbb -0.0002 -0.024 -0.009 -0.008 -0.0175 -0.3258 0.9453 Bcc 0.0123 1.650 0.589 0.550 0.5681 0.7747 0.2775 Baa -0.0087 -4.635 -1.654 -1.546 0.7943 0.4783 -0.3746 12 H(1) Bbb -0.0064 -3.412 -1.218 -1.138 -0.5974 0.7271 -0.3382 Bcc 0.0151 8.047 2.871 2.684 0.1106 0.4925 0.8633 Baa -0.0076 -4.038 -1.441 -1.347 -0.6238 0.0220 0.7813 13 H(1) Bbb -0.0066 -3.513 -1.253 -1.172 -0.1429 0.9795 -0.1417 Bcc 0.0142 7.551 2.694 2.519 0.7684 0.2000 0.6079 Baa -0.0089 -4.773 -1.703 -1.592 0.7943 -0.2585 -0.5497 14 H(1) Bbb -0.0054 -2.896 -1.033 -0.966 0.3404 -0.5601 0.7552 Bcc 0.0144 7.669 2.737 2.558 0.5031 0.7870 0.3570 Baa -0.0048 -0.642 -0.229 -0.214 0.1278 0.7633 0.6332 15 C(13) Bbb -0.0045 -0.598 -0.213 -0.199 -0.2917 -0.5813 0.7596 Bcc 0.0092 1.240 0.443 0.414 0.9479 -0.2818 0.1483 Baa -0.0022 -1.192 -0.425 -0.398 0.1552 -0.2415 0.9579 16 H(1) Bbb -0.0017 -0.899 -0.321 -0.300 0.4127 0.8968 0.1593 Bcc 0.0039 2.091 0.746 0.698 0.8976 -0.3706 -0.2388 Baa -0.0024 -1.303 -0.465 -0.435 0.0122 0.8267 0.5625 17 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 -0.2672 -0.5393 0.7986 Bcc 0.0038 2.053 0.733 0.685 0.9636 -0.1600 0.2144 Baa -0.0019 -1.005 -0.359 -0.335 0.0371 0.4637 0.8852 18 H(1) Bbb -0.0011 -0.598 -0.214 -0.200 -0.1352 0.8800 -0.4553 Bcc 0.0030 1.604 0.572 0.535 0.9901 0.1028 -0.0953 Baa -0.0101 0.732 0.261 0.244 0.2420 0.1480 0.9589 19 O(17) Bbb -0.0072 0.521 0.186 0.174 -0.5882 0.8084 0.0237 Bcc 0.0173 -1.254 -0.447 -0.418 0.7717 0.5698 -0.2827 Baa -0.0362 2.616 0.933 0.873 0.5387 0.3769 0.7535 20 O(17) Bbb -0.0322 2.327 0.830 0.776 -0.5359 0.8434 -0.0386 Bcc 0.0683 -4.943 -1.764 -1.649 -0.6500 -0.3830 0.6563 Baa -0.0345 -18.414 -6.571 -6.142 0.2820 0.3515 0.8927 21 H(1) Bbb 0.0027 1.456 0.520 0.486 -0.5967 0.7929 -0.1237 Bcc 0.0318 16.958 6.051 5.657 0.7513 0.4978 -0.4333 Baa -0.5554 40.191 14.341 13.406 0.0441 0.7546 -0.6547 22 O(17) Bbb -0.0780 5.644 2.014 1.883 -0.0461 0.6562 0.7532 Bcc 0.6334 -45.835 -16.355 -15.289 0.9980 -0.0030 0.0637 Baa -0.4553 32.948 11.757 10.990 0.4427 0.4802 0.7572 23 O(17) Bbb -0.4217 30.515 10.888 10.179 0.8279 0.1053 -0.5508 Bcc 0.8770 -63.462 -22.645 -21.169 -0.3443 0.8708 -0.3510 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\28-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,-1.3754521444,-1.0786695038,-1.0635544337\H,-1.6796596316,-0.75708 6525,-2.0594212836\H,-0.4074123487,-1.5607913141,-1.1605951413\H,-2.09 82551466,-1.8065301037,-0.6969130657\C,-1.3431372458,0.127057018,-0.13 42872501\C,-0.2600684583,1.1619632454,-0.5302565622\H,-0.4513506621,2. 0780970038,0.0312613543\H,-0.4255331483,1.3950578895,-1.5874574379\C,1 .1678299779,0.7847535268,-0.3216901182\H,0.4866320773,-0.6357013907,1. 9447234674\C,2.0178640194,1.4053712224,0.7323637117\H,1.4677221992,1.5 343426331,1.6683598954\H,2.9003501683,0.7968294451,0.916375403\H,2.350 1089499,2.4047193525,0.4297798854\C,-2.7027683326,0.8169297727,-0.1178 598522\H,-2.7271698376,1.603149084,0.636163111\H,-2.8971213362,1.26504 06966,-1.0915558984\H,-3.4917639898,0.0989963455,0.1002178174\O,-1.208 2309702,-0.2768921423,1.2381826735\O,-0.1038823335,-1.1642565307,1.398 4498671\H,1.4122394271,-1.6394246509,0.0001302611\O,1.6867799695,-0.12 03169967,-1.1391730714\O,2.2292457973,-1.2923820775,-0.3873983325\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-537.1656059\S2=0.761882\S2-1=0.\S2 A=0.750076\RMSD=6.373e-09\RMSF=2.227e-03\Dipole=-0.6798571,0.8919961,0 .2931673\Quadrupole=-1.8843272,1.377632,0.5066952,1.773223,5.8183282,0 .0476073\PG=C01 [X(C6H13O4)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 7 days 16 hours 8 minutes 8.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 19:05:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.3754521444,-1.0786695038,-1.0635544337 H,0,-1.6796596316,-0.757086525,-2.0594212836 H,0,-0.4074123487,-1.5607913141,-1.1605951413 H,0,-2.0982551466,-1.8065301037,-0.6969130657 C,0,-1.3431372458,0.127057018,-0.1342872501 C,0,-0.2600684583,1.1619632454,-0.5302565622 H,0,-0.4513506621,2.0780970038,0.0312613543 H,0,-0.4255331483,1.3950578895,-1.5874574379 C,0,1.1678299779,0.7847535268,-0.3216901182 H,0,0.4866320773,-0.6357013907,1.9447234674 C,0,2.0178640194,1.4053712224,0.7323637117 H,0,1.4677221992,1.5343426331,1.6683598954 H,0,2.9003501683,0.7968294451,0.916375403 H,0,2.3501089499,2.4047193525,0.4297798854 C,0,-2.7027683326,0.8169297727,-0.1178598522 H,0,-2.7271698376,1.603149084,0.636163111 H,0,-2.8971213362,1.2650406966,-1.0915558984 H,0,-3.4917639898,0.0989963455,0.1002178174 O,0,-1.2082309702,-0.2768921423,1.2381826735 O,0,-0.1038823335,-1.1642565307,1.3984498671 H,0,1.4122394271,-1.6394246509,0.0001302611 O,0,1.6867799695,-0.1203169967,-1.1391730714 O,0,2.2292457973,-1.2923820775,-0.3873983325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5226 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5495 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5247 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.437 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4915 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4895 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3254 calculate D2E/DX2 analytically ! ! R13 R(10,20) 0.9625 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9686 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4944 frozen, calculate D2E/DX2 analyt! ! A1 A(2,1,3) 107.3505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6331 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.2659 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9632 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.7827 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7415 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.816 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.2392 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.2407 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 108.8965 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.4814 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 101.5726 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.858 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.4538 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.6792 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9486 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9462 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4785 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 122.6767 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 117.4697 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 119.8363 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.5801 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.4645 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.9542 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 109.2341 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.3434 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.1186 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.7257 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.6083 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.4872 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5255 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.72 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7224 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.7955 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 101.375 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 111.5569 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 100.1429 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.3117 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 56.6656 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 168.5483 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.9924 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 175.9697 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -72.1476 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.6738 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -62.3489 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 49.5338 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 167.3545 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 52.8667 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -70.3318 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 44.6238 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -69.864 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 166.9375 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -66.6347 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 178.8775 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 55.679 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 172.9021 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -67.4004 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.3917 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -62.8313 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 56.8663 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.6584 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 54.8911 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.5886 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.6193 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 52.0011 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -74.8729 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 169.2882 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -109.233 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 72.2865 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 13.0356 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -165.4449 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 129.1127 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -49.3678 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 41.0363 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 162.7536 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -77.3557 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -140.5179 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -18.8006 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 101.0901 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -122.7765 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 58.6979 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 114.1696 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 64.2962 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 6 0 -1.375452 -1.078670 -1.063554 2 1 0 -1.679660 -0.757087 -2.059421 3 1 0 -0.407412 -1.560791 -1.160595 4 1 0 -2.098255 -1.806530 -0.696913 5 6 0 -1.343137 0.127057 -0.134287 6 6 0 -0.260068 1.161963 -0.530257 7 1 0 -0.451351 2.078097 0.031261 8 1 0 -0.425533 1.395058 -1.587457 9 6 0 1.167830 0.784754 -0.321690 10 1 0 0.486632 -0.635701 1.944723 11 6 0 2.017864 1.405371 0.732364 12 1 0 1.467722 1.534343 1.668360 13 1 0 2.900350 0.796829 0.916375 14 1 0 2.350109 2.404719 0.429780 15 6 0 -2.702768 0.816930 -0.117860 16 1 0 -2.727170 1.603149 0.636163 17 1 0 -2.897121 1.265041 -1.091556 18 1 0 -3.491764 0.098996 0.100218 19 8 0 -1.208231 -0.276892 1.238183 20 8 0 -0.103882 -1.164257 1.398450 21 1 0 1.412239 -1.639425 0.000130 22 8 0 1.686780 -0.120317 -1.139173 23 8 0 2.229246 -1.292382 -0.387398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089820 0.000000 3 H 1.085799 1.752839 0.000000 4 H 1.089335 1.770023 1.770406 0.000000 5 C 1.522616 2.145017 2.185800 2.150700 0.000000 6 C 2.559086 2.834843 2.798648 3.495520 1.549471 7 H 3.466664 3.730679 3.829355 4.281689 2.151568 8 H 2.701138 2.535214 2.986567 3.720381 2.135773 9 C 3.238980 3.674939 2.947326 4.186031 2.602430 10 H 3.565573 4.554199 3.361266 3.876948 2.872654 11 C 4.572786 5.112922 4.273567 5.413093 3.698851 12 H 4.730204 5.390085 4.593362 5.428825 3.623661 13 H 5.071499 5.678601 4.562179 5.862272 4.422632 14 H 5.314494 5.694925 5.085125 6.228323 4.375613 15 C 2.499881 2.700729 3.465475 2.753776 1.524727 16 H 3.450845 3.732849 4.315105 3.714638 2.165176 17 H 2.794502 2.551073 3.766795 3.198199 2.150869 18 H 2.687013 2.946293 3.722603 2.491649 2.161568 19 O 2.443113 3.365564 2.836167 2.622314 1.437028 20 O 2.772306 3.821745 2.607313 2.963205 2.356380 21 H 3.035967 3.818391 2.159768 3.582927 3.275763 22 O 3.209583 3.547569 2.541863 4.167181 3.201779 23 O 3.673787 4.285061 2.760769 4.368914 3.852375 6 7 8 9 10 6 C 0.000000 7 H 1.091418 0.000000 8 H 1.095165 1.757117 0.000000 9 C 1.491536 2.102156 2.124487 0.000000 10 H 3.148759 3.450486 4.175204 2.760136 0.000000 11 C 2.615805 2.653512 3.369253 1.489548 2.824972 12 H 2.820965 2.580427 3.768841 2.147584 2.397500 13 H 3.494898 3.695805 4.205777 2.129455 2.989261 14 H 3.046168 2.848451 3.576710 2.141677 3.874501 15 C 2.501180 2.584891 2.771236 3.876095 4.066530 16 H 2.764375 2.402256 3.207074 4.093688 4.129565 17 H 2.698097 2.811329 2.524197 4.164997 4.927636 18 H 3.459950 3.628458 3.732264 4.728645 4.446304 19 O 2.469148 2.752363 3.375244 3.034133 1.870964 20 O 3.025822 3.535929 3.945782 2.893920 0.962545 21 H 3.305404 4.158594 3.886634 2.457630 2.376058 22 O 2.409407 3.282460 2.638027 1.325421 3.349089 23 O 3.498700 4.326777 3.963625 2.333541 2.984414 11 12 13 14 15 11 C 0.000000 12 H 1.093334 0.000000 13 H 1.087642 1.778153 0.000000 14 H 1.095737 1.752211 1.767725 0.000000 15 C 4.832547 4.593284 5.697805 5.324712 0.000000 16 H 4.750128 4.320565 5.691894 5.144305 1.089627 17 H 5.244374 5.171220 6.153185 5.580928 1.089339 18 H 5.697563 5.395905 6.481682 6.289074 1.088807 19 O 3.673357 3.259808 4.258741 4.528392 2.295417 20 O 3.398303 3.134522 3.619899 4.438241 3.602569 21 H 3.189628 3.585926 2.998218 4.173643 4.793839 22 O 2.437210 3.266210 2.557184 3.045887 4.603221 23 O 2.928553 3.577210 2.552452 3.788264 5.370904 16 17 18 19 20 16 H 0.000000 17 H 1.768676 0.000000 18 H 1.770400 1.770193 0.000000 19 O 2.490815 3.264596 2.578910 0.000000 20 O 3.888605 4.461367 3.841739 1.425723 0.000000 21 H 5.296558 5.310206 5.203977 3.202520 2.116532 22 O 5.060149 4.788907 5.329306 3.749323 3.276555 23 O 5.830766 5.771992 5.907932 3.935731 2.940945 21 22 23 21 H 0.000000 22 O 1.918612 0.000000 23 O 0.968564 1.494380 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346732 -1.209982 -0.967828 2 1 0 -1.643474 -0.985554 -1.992174 3 1 0 -0.369527 -1.681442 -1.009707 4 1 0 -2.061813 -1.914466 -0.544729 5 6 0 -1.346734 0.075433 -0.151698 6 6 0 -0.276272 1.089463 -0.627842 7 1 0 -0.490198 2.049157 -0.154117 8 1 0 -0.432019 1.222713 -1.703655 9 6 0 1.154984 0.758444 -0.369742 10 1 0 0.468722 -0.462640 2.008566 11 6 0 1.980783 1.487268 0.633067 12 1 0 1.416536 1.690681 1.547194 13 1 0 2.870968 0.913879 0.881584 14 1 0 2.299988 2.460867 0.244670 15 6 0 -2.717910 0.739406 -0.213398 16 1 0 -2.765281 1.590198 0.465715 17 1 0 -2.907242 1.093805 -1.225927 18 1 0 -3.497423 0.030144 0.060111 19 8 0 -1.222715 -0.199900 1.253244 20 8 0 -0.105707 -1.049083 1.505965 21 1 0 1.436096 -1.621775 0.173833 22 8 0 1.699614 -0.207557 -1.095662 23 8 0 2.252053 -1.296679 -0.234386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8816658 0.9666566 0.9183832 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.6931964334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.6765030881 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-b63.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 = 0.7619 S= 0.5059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.165605880 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11021046D+03 **** Warning!!: The largest beta MO coefficient is 0.11393217D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.07D+01 1.38D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 8.29D+00 2.70D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.80D-01 6.93D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 7.90D-03 1.39D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-04 8.66D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-06 8.87D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-08 8.98D-06. 60 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D-10 8.21D-07. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.60D-12 7.24D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.41D-14 1.14D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.08D-15 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 555 with 72 vectors. Isotropic polarizability for W= 0.000000 97.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32550 -19.32289 -19.32049 -19.29283 -10.36503 Alpha occ. eigenvalues -- -10.35167 -10.30129 -10.29197 -10.28848 -10.28032 Alpha occ. eigenvalues -- -1.24825 -1.22328 -1.04644 -1.03449 -0.90616 Alpha occ. eigenvalues -- -0.86429 -0.81018 -0.80371 -0.69743 -0.67807 Alpha occ. eigenvalues -- -0.62720 -0.60480 -0.59239 -0.58660 -0.56157 Alpha occ. eigenvalues -- -0.54275 -0.53087 -0.51524 -0.50802 -0.49242 Alpha occ. eigenvalues -- -0.48609 -0.48101 -0.47464 -0.46802 -0.44545 Alpha occ. eigenvalues -- -0.43770 -0.41182 -0.39915 -0.37324 -0.36429 Alpha occ. eigenvalues -- -0.25896 Alpha virt. eigenvalues -- 0.02565 0.03166 0.03616 0.04058 0.04984 Alpha virt. eigenvalues -- 0.05218 0.05369 0.05901 0.06247 0.07121 Alpha virt. eigenvalues -- 0.07700 0.07753 0.08120 0.08838 0.09250 Alpha virt. eigenvalues -- 0.09717 0.10203 0.10975 0.11241 0.11764 Alpha virt. eigenvalues -- 0.12505 0.12862 0.13349 0.13617 0.13746 Alpha virt. eigenvalues -- 0.14041 0.14516 0.14781 0.15323 0.15515 Alpha virt. eigenvalues -- 0.15859 0.16233 0.16696 0.17367 0.17809 Alpha virt. eigenvalues -- 0.18517 0.18948 0.19789 0.20513 0.21279 Alpha virt. eigenvalues -- 0.21562 0.21723 0.22327 0.22589 0.23166 Alpha virt. eigenvalues -- 0.23291 0.23658 0.24303 0.24908 0.25308 Alpha virt. eigenvalues -- 0.25356 0.26155 0.26833 0.26981 0.27694 Alpha virt. eigenvalues -- 0.28269 0.28358 0.28745 0.29111 0.29861 Alpha virt. eigenvalues -- 0.30367 0.30557 0.31049 0.31407 0.31900 Alpha virt. eigenvalues -- 0.32124 0.32766 0.33382 0.33512 0.34482 Alpha virt. eigenvalues -- 0.35322 0.35477 0.36300 0.36721 0.37090 Alpha virt. eigenvalues -- 0.37125 0.37919 0.38310 0.38679 0.39280 Alpha virt. eigenvalues -- 0.39425 0.40070 0.40593 0.40873 0.41015 Alpha virt. eigenvalues -- 0.41694 0.42294 0.42758 0.42822 0.42883 Alpha virt. eigenvalues -- 0.43328 0.43421 0.43906 0.44121 0.44471 Alpha virt. eigenvalues -- 0.45451 0.45872 0.46498 0.46756 0.47362 Alpha virt. eigenvalues -- 0.47643 0.48147 0.48813 0.49173 0.49460 Alpha virt. eigenvalues -- 0.49814 0.49968 0.51236 0.51396 0.51873 Alpha virt. eigenvalues -- 0.52560 0.52882 0.53086 0.53362 0.54093 Alpha virt. eigenvalues -- 0.54356 0.54981 0.55397 0.55764 0.56098 Alpha virt. eigenvalues -- 0.56397 0.56657 0.57636 0.57785 0.58607 Alpha virt. eigenvalues -- 0.59020 0.59785 0.60359 0.60759 0.61568 Alpha virt. eigenvalues -- 0.61824 0.62086 0.63327 0.64003 0.64226 Alpha virt. eigenvalues -- 0.64582 0.64874 0.66003 0.66999 0.67794 Alpha virt. eigenvalues -- 0.68547 0.69159 0.69714 0.70299 0.71086 Alpha virt. eigenvalues -- 0.71987 0.72634 0.73565 0.74191 0.74209 Alpha virt. eigenvalues -- 0.75086 0.75413 0.76359 0.76750 0.77834 Alpha virt. eigenvalues -- 0.78313 0.78877 0.79073 0.80005 0.80206 Alpha virt. eigenvalues -- 0.80950 0.81150 0.81883 0.82465 0.82996 Alpha virt. eigenvalues -- 0.83942 0.84869 0.85355 0.86646 0.86711 Alpha virt. eigenvalues -- 0.87149 0.87577 0.88249 0.89050 0.89280 Alpha virt. eigenvalues -- 0.89673 0.90200 0.90799 0.91397 0.91931 Alpha virt. eigenvalues -- 0.92410 0.92680 0.93033 0.93924 0.94533 Alpha virt. eigenvalues -- 0.95372 0.96102 0.96207 0.96798 0.97521 Alpha virt. eigenvalues -- 0.97683 0.98061 0.98271 0.99309 0.99542 Alpha virt. eigenvalues -- 1.00202 1.01420 1.01913 1.02817 1.03076 Alpha virt. eigenvalues -- 1.03253 1.04099 1.04861 1.05847 1.06037 Alpha virt. eigenvalues -- 1.06200 1.06596 1.07576 1.08107 1.08876 Alpha virt. eigenvalues -- 1.09370 1.10107 1.10865 1.11307 1.11850 Alpha virt. eigenvalues -- 1.12392 1.12924 1.13221 1.14302 1.14845 Alpha virt. eigenvalues -- 1.15738 1.16102 1.17143 1.17453 1.18513 Alpha virt. eigenvalues -- 1.18761 1.19579 1.20227 1.20332 1.21312 Alpha virt. eigenvalues -- 1.21616 1.22942 1.23255 1.24121 1.24832 Alpha virt. eigenvalues -- 1.25459 1.25646 1.26414 1.27146 1.28072 Alpha virt. eigenvalues -- 1.28273 1.29587 1.29764 1.31429 1.31822 Alpha virt. eigenvalues -- 1.32713 1.33598 1.34373 1.34813 1.35360 Alpha virt. eigenvalues -- 1.35727 1.36448 1.36679 1.38248 1.38420 Alpha virt. eigenvalues -- 1.40265 1.40850 1.41354 1.41620 1.42056 Alpha virt. eigenvalues -- 1.42969 1.43545 1.43959 1.44993 1.45449 Alpha virt. eigenvalues -- 1.45726 1.46615 1.47155 1.48287 1.48589 Alpha virt. eigenvalues -- 1.49479 1.49718 1.50995 1.52333 1.52647 Alpha virt. eigenvalues -- 1.53546 1.53939 1.54808 1.55089 1.55414 Alpha virt. eigenvalues -- 1.56627 1.57265 1.57361 1.58303 1.58997 Alpha virt. eigenvalues -- 1.59437 1.60553 1.60895 1.61491 1.61898 Alpha virt. eigenvalues -- 1.62689 1.63279 1.63751 1.64181 1.65193 Alpha virt. eigenvalues -- 1.65459 1.65865 1.66800 1.67445 1.68056 Alpha virt. eigenvalues -- 1.68965 1.69299 1.69759 1.70179 1.71186 Alpha virt. eigenvalues -- 1.71994 1.72376 1.73448 1.73523 1.74132 Alpha virt. eigenvalues -- 1.74862 1.76141 1.76619 1.76846 1.78611 Alpha virt. eigenvalues -- 1.78839 1.79633 1.80540 1.81241 1.82399 Alpha virt. eigenvalues -- 1.82537 1.83391 1.84448 1.85881 1.86796 Alpha virt. eigenvalues -- 1.86967 1.87043 1.88544 1.89284 1.90311 Alpha virt. eigenvalues -- 1.90876 1.91340 1.92078 1.93217 1.94060 Alpha virt. eigenvalues -- 1.94463 1.95492 1.96811 1.98415 1.99440 Alpha virt. eigenvalues -- 1.99926 2.00388 2.01212 2.02236 2.02750 Alpha virt. eigenvalues -- 2.04052 2.04481 2.05539 2.06577 2.06955 Alpha virt. eigenvalues -- 2.07256 2.08066 2.09485 2.09736 2.11289 Alpha virt. eigenvalues -- 2.12730 2.13559 2.14145 2.15015 2.15192 Alpha virt. eigenvalues -- 2.16688 2.17472 2.18184 2.18902 2.19860 Alpha virt. eigenvalues -- 2.21518 2.22607 2.23407 2.24302 2.24981 Alpha virt. eigenvalues -- 2.26171 2.27302 2.28557 2.29608 2.30897 Alpha virt. eigenvalues -- 2.31230 2.33045 2.34013 2.34496 2.36620 Alpha virt. eigenvalues -- 2.38092 2.38985 2.39364 2.40584 2.41207 Alpha virt. eigenvalues -- 2.43102 2.44025 2.46266 2.46836 2.48120 Alpha virt. eigenvalues -- 2.49578 2.50471 2.51527 2.52087 2.53321 Alpha virt. eigenvalues -- 2.54699 2.56499 2.57612 2.60135 2.62062 Alpha virt. eigenvalues -- 2.62442 2.63495 2.65322 2.65433 2.66687 Alpha virt. eigenvalues -- 2.69171 2.69951 2.71821 2.73656 2.75748 Alpha virt. eigenvalues -- 2.77130 2.77642 2.80068 2.80790 2.81837 Alpha virt. eigenvalues -- 2.83495 2.84780 2.89206 2.90096 2.90359 Alpha virt. eigenvalues -- 2.91804 2.95940 2.96589 2.97994 3.00183 Alpha virt. eigenvalues -- 3.01140 3.02151 3.03218 3.06100 3.06832 Alpha virt. eigenvalues -- 3.07844 3.11459 3.12609 3.13236 3.13839 Alpha virt. eigenvalues -- 3.17452 3.18598 3.23138 3.23591 3.24094 Alpha virt. eigenvalues -- 3.26151 3.26575 3.28019 3.30284 3.31289 Alpha virt. eigenvalues -- 3.32830 3.33717 3.35312 3.35806 3.36556 Alpha virt. eigenvalues -- 3.39073 3.39743 3.41229 3.41566 3.42454 Alpha virt. eigenvalues -- 3.44553 3.45122 3.45346 3.48130 3.49627 Alpha virt. eigenvalues -- 3.50296 3.51392 3.52440 3.53107 3.53796 Alpha virt. eigenvalues -- 3.54399 3.55698 3.56949 3.58641 3.59412 Alpha virt. eigenvalues -- 3.59673 3.61217 3.61952 3.62962 3.63241 Alpha virt. eigenvalues -- 3.65018 3.65744 3.67002 3.67683 3.69216 Alpha virt. eigenvalues -- 3.70565 3.71244 3.72294 3.73212 3.74372 Alpha virt. eigenvalues -- 3.74738 3.76528 3.78110 3.79324 3.80275 Alpha virt. eigenvalues -- 3.80893 3.81825 3.83861 3.84698 3.85853 Alpha virt. eigenvalues -- 3.87348 3.88427 3.89005 3.90017 3.90704 Alpha virt. eigenvalues -- 3.91498 3.92591 3.93914 3.95489 3.96479 Alpha virt. eigenvalues -- 3.96759 3.98722 3.99681 3.99898 4.00927 Alpha virt. eigenvalues -- 4.02055 4.03638 4.04775 4.06362 4.07061 Alpha virt. eigenvalues -- 4.08398 4.09118 4.10693 4.11922 4.13313 Alpha virt. eigenvalues -- 4.14868 4.15337 4.16709 4.17949 4.19632 Alpha virt. eigenvalues -- 4.19945 4.20840 4.21846 4.23421 4.24542 Alpha virt. eigenvalues -- 4.25994 4.26802 4.28455 4.29621 4.30461 Alpha virt. eigenvalues -- 4.31520 4.33264 4.34634 4.36632 4.38495 Alpha virt. eigenvalues -- 4.39413 4.40302 4.41927 4.43757 4.44924 Alpha virt. eigenvalues -- 4.45467 4.45898 4.47413 4.47602 4.50112 Alpha virt. eigenvalues -- 4.51475 4.52031 4.54082 4.54371 4.55717 Alpha virt. eigenvalues -- 4.57848 4.58972 4.59616 4.60531 4.62355 Alpha virt. eigenvalues -- 4.64178 4.65072 4.66254 4.68227 4.69187 Alpha virt. eigenvalues -- 4.69752 4.71650 4.72558 4.73174 4.73636 Alpha virt. eigenvalues -- 4.76046 4.77808 4.79088 4.79415 4.81211 Alpha virt. eigenvalues -- 4.82856 4.82943 4.85063 4.86426 4.88388 Alpha virt. eigenvalues -- 4.89331 4.90323 4.93368 4.94222 4.95570 Alpha virt. eigenvalues -- 4.96831 4.99957 5.00752 5.02288 5.04110 Alpha virt. eigenvalues -- 5.05679 5.06514 5.07908 5.09677 5.10949 Alpha virt. eigenvalues -- 5.13327 5.13847 5.14360 5.16900 5.17480 Alpha virt. eigenvalues -- 5.18477 5.20325 5.21326 5.21851 5.23088 Alpha virt. eigenvalues -- 5.24039 5.24397 5.26223 5.27556 5.28232 Alpha virt. eigenvalues -- 5.29685 5.31436 5.33748 5.35048 5.35472 Alpha virt. eigenvalues -- 5.37308 5.39064 5.40194 5.43079 5.44124 Alpha virt. eigenvalues -- 5.47790 5.49205 5.50477 5.52187 5.54206 Alpha virt. eigenvalues -- 5.55270 5.55749 5.58357 5.62252 5.64929 Alpha virt. eigenvalues -- 5.66858 5.69826 5.71129 5.79807 5.80414 Alpha virt. eigenvalues -- 5.83936 5.86123 5.87547 5.90058 5.91226 Alpha virt. eigenvalues -- 5.92424 5.95529 5.96621 5.99695 6.01657 Alpha virt. eigenvalues -- 6.04577 6.07233 6.09970 6.10815 6.11950 Alpha virt. eigenvalues -- 6.16107 6.26906 6.32520 6.35656 6.39273 Alpha virt. eigenvalues -- 6.42758 6.47510 6.50376 6.53844 6.55280 Alpha virt. eigenvalues -- 6.57510 6.58684 6.59605 6.60513 6.61988 Alpha virt. eigenvalues -- 6.66118 6.67311 6.70338 6.70962 6.73761 Alpha virt. eigenvalues -- 6.75200 6.77752 6.79066 6.81101 6.85553 Alpha virt. eigenvalues -- 6.86962 6.92383 6.93640 6.97662 6.99233 Alpha virt. eigenvalues -- 7.01157 7.03957 7.05400 7.06135 7.07578 Alpha virt. eigenvalues -- 7.07971 7.13730 7.15728 7.17080 7.20207 Alpha virt. eigenvalues -- 7.21766 7.23861 7.27217 7.31416 7.33073 Alpha virt. eigenvalues -- 7.41205 7.47212 7.57138 7.57863 7.64921 Alpha virt. eigenvalues -- 7.74250 7.80177 7.81536 7.93500 8.06800 Alpha virt. eigenvalues -- 8.27074 8.36872 8.47161 14.88973 15.49543 Alpha virt. eigenvalues -- 15.90649 16.49228 17.00444 17.48202 17.65089 Alpha virt. eigenvalues -- 18.23988 19.05476 20.28682 Beta occ. eigenvalues -- -19.32513 -19.32289 -19.31947 -19.28735 -10.36405 Beta occ. eigenvalues -- -10.34175 -10.30194 -10.29257 -10.28844 -10.28036 Beta occ. eigenvalues -- -1.24772 -1.21310 -1.03963 -1.02606 -0.90261 Beta occ. eigenvalues -- -0.85667 -0.80784 -0.80352 -0.68753 -0.66923 Beta occ. eigenvalues -- -0.62582 -0.59774 -0.58509 -0.57716 -0.55882 Beta occ. eigenvalues -- -0.53249 -0.52520 -0.51337 -0.50137 -0.49007 Beta occ. eigenvalues -- -0.48143 -0.47873 -0.47188 -0.46584 -0.44419 Beta occ. eigenvalues -- -0.43419 -0.40781 -0.39152 -0.36662 -0.35847 Beta virt. eigenvalues -- 0.00763 0.02743 0.03395 0.03850 0.04237 Beta virt. eigenvalues -- 0.05330 0.05355 0.05676 0.06179 0.06384 Beta virt. eigenvalues -- 0.07511 0.07925 0.08096 0.08746 0.09211 Beta virt. eigenvalues -- 0.09676 0.10420 0.10698 0.11102 0.11406 Beta virt. eigenvalues -- 0.11891 0.12632 0.13072 0.13501 0.13760 Beta virt. eigenvalues -- 0.13981 0.14202 0.14715 0.14931 0.15430 Beta virt. eigenvalues -- 0.15680 0.16060 0.16385 0.16875 0.17495 Beta virt. eigenvalues -- 0.18005 0.18641 0.19115 0.19947 0.20686 Beta virt. eigenvalues -- 0.21497 0.21760 0.21940 0.22506 0.22745 Beta virt. eigenvalues -- 0.23361 0.23485 0.23982 0.24510 0.25029 Beta virt. eigenvalues -- 0.25551 0.25736 0.26456 0.27003 0.27278 Beta virt. eigenvalues -- 0.27823 0.28380 0.28590 0.28977 0.29220 Beta virt. eigenvalues -- 0.30071 0.30594 0.30911 0.31207 0.31485 Beta virt. eigenvalues -- 0.32196 0.32325 0.32910 0.33635 0.33652 Beta virt. eigenvalues -- 0.34631 0.35405 0.35614 0.36515 0.36845 Beta virt. eigenvalues -- 0.37253 0.37336 0.38067 0.38609 0.38983 Beta virt. eigenvalues -- 0.39400 0.39845 0.40392 0.40707 0.40966 Beta virt. eigenvalues -- 0.41184 0.41826 0.42522 0.42893 0.43091 Beta virt. eigenvalues -- 0.43157 0.43425 0.43571 0.44012 0.44260 Beta virt. eigenvalues -- 0.44646 0.45544 0.45972 0.46692 0.46900 Beta virt. eigenvalues -- 0.47558 0.47871 0.48299 0.48907 0.49419 Beta virt. eigenvalues -- 0.49588 0.49908 0.50145 0.51418 0.51555 Beta virt. eigenvalues -- 0.52025 0.52706 0.53096 0.53297 0.53599 Beta virt. eigenvalues -- 0.54158 0.54490 0.55164 0.55624 0.55885 Beta virt. eigenvalues -- 0.56212 0.56494 0.56932 0.57772 0.57958 Beta virt. eigenvalues -- 0.58681 0.59112 0.60021 0.60534 0.60919 Beta virt. eigenvalues -- 0.61646 0.61977 0.62181 0.63414 0.64096 Beta virt. eigenvalues -- 0.64333 0.64689 0.65007 0.66110 0.67158 Beta virt. eigenvalues -- 0.67850 0.68638 0.69207 0.69829 0.70415 Beta virt. eigenvalues -- 0.71181 0.72096 0.72678 0.73695 0.74270 Beta virt. eigenvalues -- 0.74310 0.75243 0.75531 0.76442 0.76875 Beta virt. eigenvalues -- 0.77881 0.78429 0.78924 0.79120 0.80139 Beta virt. eigenvalues -- 0.80292 0.80994 0.81308 0.81941 0.82571 Beta virt. eigenvalues -- 0.83020 0.83955 0.84926 0.85482 0.86787 Beta virt. eigenvalues -- 0.86971 0.87216 0.87663 0.88369 0.89180 Beta virt. eigenvalues -- 0.89389 0.89773 0.90377 0.90844 0.91550 Beta virt. eigenvalues -- 0.92034 0.92490 0.92893 0.93207 0.94009 Beta virt. eigenvalues -- 0.94618 0.95572 0.96172 0.96304 0.96884 Beta virt. eigenvalues -- 0.97587 0.97802 0.98191 0.98387 0.99470 Beta virt. eigenvalues -- 0.99611 1.00316 1.01520 1.02037 1.02889 Beta virt. eigenvalues -- 1.03147 1.03415 1.04220 1.04943 1.05929 Beta virt. eigenvalues -- 1.06201 1.06279 1.06748 1.07656 1.08299 Beta virt. eigenvalues -- 1.08922 1.09449 1.10235 1.11075 1.11430 Beta virt. eigenvalues -- 1.11961 1.12452 1.12989 1.13301 1.14387 Beta virt. eigenvalues -- 1.14900 1.15801 1.16131 1.17188 1.17510 Beta virt. eigenvalues -- 1.18560 1.18996 1.19636 1.20252 1.20392 Beta virt. eigenvalues -- 1.21402 1.21734 1.22975 1.23393 1.24177 Beta virt. eigenvalues -- 1.24908 1.25469 1.25739 1.26515 1.27184 Beta virt. eigenvalues -- 1.28120 1.28341 1.29695 1.29949 1.31568 Beta virt. eigenvalues -- 1.31873 1.32775 1.33714 1.34469 1.34899 Beta virt. eigenvalues -- 1.35437 1.35839 1.36674 1.36868 1.38262 Beta virt. eigenvalues -- 1.38585 1.40439 1.41021 1.41446 1.41712 Beta virt. eigenvalues -- 1.42185 1.43087 1.43676 1.43997 1.45116 Beta virt. eigenvalues -- 1.45612 1.45922 1.46727 1.47182 1.48541 Beta virt. eigenvalues -- 1.48803 1.49554 1.49766 1.51086 1.52422 Beta virt. eigenvalues -- 1.52789 1.53802 1.54041 1.54900 1.55222 Beta virt. eigenvalues -- 1.55459 1.56704 1.57367 1.57528 1.58396 Beta virt. eigenvalues -- 1.59142 1.59748 1.60637 1.60969 1.61710 Beta virt. eigenvalues -- 1.62029 1.62809 1.63401 1.63857 1.64278 Beta virt. eigenvalues -- 1.65301 1.65543 1.65958 1.66902 1.67638 Beta virt. eigenvalues -- 1.68194 1.69097 1.69535 1.69857 1.70295 Beta virt. eigenvalues -- 1.71263 1.72077 1.72467 1.73584 1.73637 Beta virt. eigenvalues -- 1.74301 1.75038 1.76184 1.76687 1.76967 Beta virt. eigenvalues -- 1.78830 1.78998 1.79838 1.80644 1.81352 Beta virt. eigenvalues -- 1.82520 1.82679 1.83606 1.84681 1.86086 Beta virt. eigenvalues -- 1.86913 1.87027 1.87244 1.88644 1.89464 Beta virt. eigenvalues -- 1.90447 1.90997 1.91442 1.92164 1.93411 Beta virt. eigenvalues -- 1.94219 1.94631 1.95589 1.96922 1.98553 Beta virt. eigenvalues -- 1.99602 2.00041 2.00681 2.01355 2.02461 Beta virt. eigenvalues -- 2.03005 2.04226 2.04610 2.05678 2.06779 Beta virt. eigenvalues -- 2.07188 2.07375 2.08279 2.09633 2.09928 Beta virt. eigenvalues -- 2.11398 2.12941 2.13678 2.14247 2.15092 Beta virt. eigenvalues -- 2.15319 2.16804 2.17646 2.18369 2.19044 Beta virt. eigenvalues -- 2.19932 2.21690 2.22731 2.23546 2.24378 Beta virt. eigenvalues -- 2.25105 2.26373 2.27496 2.28643 2.29726 Beta virt. eigenvalues -- 2.31216 2.31316 2.33205 2.34198 2.34709 Beta virt. eigenvalues -- 2.36859 2.38288 2.39189 2.39493 2.40858 Beta virt. eigenvalues -- 2.41433 2.43246 2.44370 2.46417 2.47012 Beta virt. eigenvalues -- 2.48302 2.49768 2.50781 2.51818 2.52405 Beta virt. eigenvalues -- 2.53468 2.54927 2.56641 2.57724 2.60290 Beta virt. eigenvalues -- 2.62253 2.62758 2.63742 2.65479 2.65555 Beta virt. eigenvalues -- 2.66911 2.69315 2.70149 2.72011 2.73881 Beta virt. eigenvalues -- 2.75884 2.77308 2.77895 2.80460 2.81019 Beta virt. eigenvalues -- 2.82140 2.83714 2.84982 2.89358 2.90509 Beta virt. eigenvalues -- 2.90612 2.92184 2.96172 2.97058 2.98248 Beta virt. eigenvalues -- 3.00486 3.01410 3.02337 3.03810 3.06381 Beta virt. eigenvalues -- 3.07122 3.08163 3.11681 3.12845 3.13479 Beta virt. eigenvalues -- 3.14321 3.17732 3.18851 3.23433 3.23788 Beta virt. eigenvalues -- 3.24443 3.26632 3.26770 3.28389 3.30573 Beta virt. eigenvalues -- 3.31701 3.33203 3.34232 3.35633 3.36135 Beta virt. eigenvalues -- 3.36801 3.39361 3.40532 3.41400 3.42295 Beta virt. eigenvalues -- 3.42650 3.44859 3.45287 3.45746 3.48585 Beta virt. eigenvalues -- 3.50142 3.50446 3.51662 3.52850 3.53399 Beta virt. eigenvalues -- 3.54075 3.54926 3.56043 3.57066 3.58865 Beta virt. eigenvalues -- 3.59645 3.59878 3.61454 3.62336 3.63392 Beta virt. eigenvalues -- 3.63443 3.65477 3.65919 3.67299 3.68052 Beta virt. eigenvalues -- 3.69800 3.70884 3.71614 3.72698 3.73497 Beta virt. eigenvalues -- 3.74951 3.75144 3.76709 3.78427 3.79545 Beta virt. eigenvalues -- 3.80400 3.81551 3.82107 3.84314 3.85281 Beta virt. eigenvalues -- 3.86190 3.87757 3.88668 3.89341 3.90444 Beta virt. eigenvalues -- 3.91213 3.91901 3.92842 3.94324 3.95963 Beta virt. eigenvalues -- 3.96638 3.97082 3.99226 4.00018 4.00251 Beta virt. eigenvalues -- 4.01233 4.02250 4.04028 4.04953 4.06699 Beta virt. eigenvalues -- 4.07478 4.08887 4.09389 4.11032 4.12179 Beta virt. eigenvalues -- 4.13640 4.15164 4.15722 4.17211 4.18413 Beta virt. eigenvalues -- 4.20194 4.20635 4.21040 4.21988 4.23716 Beta virt. eigenvalues -- 4.24722 4.26219 4.27176 4.28641 4.29852 Beta virt. eigenvalues -- 4.30714 4.31739 4.33677 4.34988 4.36872 Beta virt. eigenvalues -- 4.39022 4.39946 4.40700 4.42232 4.44103 Beta virt. eigenvalues -- 4.45112 4.45658 4.46403 4.47739 4.47896 Beta virt. eigenvalues -- 4.50280 4.51667 4.52242 4.54329 4.54792 Beta virt. eigenvalues -- 4.56135 4.58250 4.59178 4.59863 4.60681 Beta virt. eigenvalues -- 4.62540 4.64277 4.65336 4.66413 4.68440 Beta virt. eigenvalues -- 4.69481 4.70012 4.71776 4.72757 4.73430 Beta virt. eigenvalues -- 4.73783 4.76240 4.78026 4.79308 4.79601 Beta virt. eigenvalues -- 4.81377 4.83051 4.83166 4.85262 4.86583 Beta virt. eigenvalues -- 4.88741 4.89431 4.90685 4.93575 4.94385 Beta virt. eigenvalues -- 4.95771 4.97015 5.00161 5.00955 5.02514 Beta virt. eigenvalues -- 5.04269 5.05887 5.06790 5.08198 5.09756 Beta virt. eigenvalues -- 5.11119 5.13570 5.14058 5.14620 5.17116 Beta virt. eigenvalues -- 5.17598 5.18599 5.20697 5.21457 5.22126 Beta virt. eigenvalues -- 5.23249 5.24256 5.24535 5.26379 5.27830 Beta virt. eigenvalues -- 5.28398 5.29828 5.31681 5.33906 5.35194 Beta virt. eigenvalues -- 5.35702 5.37427 5.39152 5.40320 5.43257 Beta virt. eigenvalues -- 5.44283 5.47970 5.49338 5.50641 5.52631 Beta virt. eigenvalues -- 5.54404 5.55405 5.55943 5.58548 5.62621 Beta virt. eigenvalues -- 5.65323 5.66993 5.69987 5.71231 5.80098 Beta virt. eigenvalues -- 5.80651 5.84015 5.86214 5.87677 5.90169 Beta virt. eigenvalues -- 5.91449 5.92541 5.95700 5.96698 5.99827 Beta virt. eigenvalues -- 6.01792 6.04707 6.07486 6.10197 6.10870 Beta virt. eigenvalues -- 6.12087 6.16399 6.26987 6.32726 6.36121 Beta virt. eigenvalues -- 6.39386 6.42880 6.47990 6.50712 6.54249 Beta virt. eigenvalues -- 6.55447 6.57635 6.58972 6.60099 6.60608 Beta virt. eigenvalues -- 6.62260 6.66243 6.67452 6.70544 6.71200 Beta virt. eigenvalues -- 6.73879 6.75334 6.77914 6.79241 6.81211 Beta virt. eigenvalues -- 6.85851 6.87441 6.93106 6.93722 6.97993 Beta virt. eigenvalues -- 6.99612 7.01332 7.04235 7.05693 7.06992 Beta virt. eigenvalues -- 7.08300 7.08391 7.13991 7.15967 7.17579 Beta virt. eigenvalues -- 7.20398 7.22341 7.24400 7.27377 7.31920 Beta virt. eigenvalues -- 7.33529 7.41316 7.47693 7.57372 7.58336 Beta virt. eigenvalues -- 7.65113 7.74661 7.80602 7.81681 7.93534 Beta virt. eigenvalues -- 8.07539 8.27145 8.37600 8.47180 14.89523 Beta virt. eigenvalues -- 15.49681 15.91184 16.49297 17.01427 17.48277 Beta virt. eigenvalues -- 17.65173 18.24002 19.05551 20.29023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.679604 0.411330 0.376669 0.478669 -0.503107 -0.060303 2 H 0.411330 0.446651 -0.070275 0.017590 0.070601 -0.015306 3 H 0.376669 -0.070275 0.524590 -0.063917 -0.164101 -0.017411 4 H 0.478669 0.017590 -0.063917 0.462379 -0.013877 0.027646 5 C -0.503107 0.070601 -0.164101 -0.013877 6.703466 -0.207177 6 C -0.060303 -0.015306 -0.017411 0.027646 -0.207177 6.629097 7 H 0.019944 0.004642 0.002260 0.001694 -0.093438 0.536372 8 H -0.023172 -0.016915 0.008188 -0.001208 0.000381 0.339953 9 C -0.047938 0.001526 -0.017384 -0.009413 0.072104 -0.512994 10 H -0.000421 -0.001601 0.002825 0.003108 0.000309 0.022299 11 C -0.008512 0.002580 -0.006343 -0.002298 -0.035829 -0.002464 12 H -0.004350 0.000025 -0.001229 -0.000622 -0.003924 -0.004991 13 H 0.002326 0.000290 -0.000197 0.000077 -0.010149 0.000635 14 H -0.001199 0.000120 0.000345 -0.000245 0.003494 -0.013360 15 C -0.093117 -0.051199 0.063053 -0.080717 -1.227548 -0.028435 16 H 0.008741 0.000697 0.002504 -0.007505 -0.092193 -0.075553 17 H -0.015367 -0.001237 0.001899 -0.005242 -0.097585 -0.008257 18 H -0.026960 -0.010053 0.006386 -0.017614 -0.071667 0.005767 19 O 0.114458 -0.005836 0.016311 -0.012974 -0.592528 0.117427 20 O -0.031056 0.003269 0.001242 -0.005047 -0.079097 0.009099 21 H -0.009077 -0.000815 -0.000726 -0.004979 0.003415 -0.031603 22 O 0.012853 -0.004706 0.012268 0.002060 0.043951 0.147296 23 O 0.007944 0.001165 0.001013 0.003613 -0.011197 -0.041103 7 8 9 10 11 12 1 C 0.019944 -0.023172 -0.047938 -0.000421 -0.008512 -0.004350 2 H 0.004642 -0.016915 0.001526 -0.001601 0.002580 0.000025 3 H 0.002260 0.008188 -0.017384 0.002825 -0.006343 -0.001229 4 H 0.001694 -0.001208 -0.009413 0.003108 -0.002298 -0.000622 5 C -0.093438 0.000381 0.072104 0.000309 -0.035829 -0.003924 6 C 0.536372 0.339953 -0.512994 0.022299 -0.002464 -0.004991 7 H 0.676058 -0.076158 -0.111876 0.000520 -0.018424 -0.030148 8 H -0.076158 0.526955 -0.165876 0.001439 0.012673 0.005295 9 C -0.111876 -0.165876 7.212131 -0.001790 -0.544402 -0.016910 10 H 0.000520 0.001439 -0.001790 0.627559 0.010987 0.000254 11 C -0.018424 0.012673 -0.544402 0.010987 6.309301 0.344604 12 H -0.030148 0.005295 -0.016910 0.000254 0.344604 0.411761 13 H 0.002379 0.000237 -0.048444 -0.001517 0.429946 -0.010593 14 H -0.000980 0.003458 -0.016168 0.002466 0.407584 -0.016248 15 C -0.116961 0.040567 -0.000159 0.002220 0.006391 0.001523 16 H -0.036198 -0.005207 0.009201 -0.001121 0.001016 0.000099 17 H -0.006811 0.003002 0.001118 0.000193 0.001781 -0.000254 18 H -0.004547 0.008988 -0.001872 -0.000550 0.000310 0.000521 19 O 0.006600 -0.006147 0.014802 0.024583 0.000339 0.013401 20 O -0.003462 0.000137 -0.029011 0.171168 0.012531 -0.001610 21 H 0.000161 -0.002958 0.036476 -0.004148 -0.006243 0.001302 22 O 0.014476 -0.011627 -0.763430 -0.000696 0.122326 0.001926 23 O 0.002087 -0.003078 0.007737 0.008219 -0.059093 -0.001006 13 14 15 16 17 18 1 C 0.002326 -0.001199 -0.093117 0.008741 -0.015367 -0.026960 2 H 0.000290 0.000120 -0.051199 0.000697 -0.001237 -0.010053 3 H -0.000197 0.000345 0.063053 0.002504 0.001899 0.006386 4 H 0.000077 -0.000245 -0.080717 -0.007505 -0.005242 -0.017614 5 C -0.010149 0.003494 -1.227548 -0.092193 -0.097585 -0.071667 6 C 0.000635 -0.013360 -0.028435 -0.075553 -0.008257 0.005767 7 H 0.002379 -0.000980 -0.116961 -0.036198 -0.006811 -0.004547 8 H 0.000237 0.003458 0.040567 -0.005207 0.003002 0.008988 9 C -0.048444 -0.016168 -0.000159 0.009201 0.001118 -0.001872 10 H -0.001517 0.002466 0.002220 -0.001121 0.000193 -0.000550 11 C 0.429946 0.407584 0.006391 0.001016 0.001781 0.000310 12 H -0.010593 -0.016248 0.001523 0.000099 -0.000254 0.000521 13 H 0.357672 -0.004176 0.000029 -0.000023 0.000134 0.000027 14 H -0.004176 0.408323 0.001610 0.000142 0.000125 -0.000021 15 C 0.000029 0.001610 7.525075 0.467440 0.498898 0.440721 16 H -0.000023 0.000142 0.467440 0.423347 0.012112 -0.011033 17 H 0.000134 0.000125 0.498898 0.012112 0.362021 -0.007392 18 H 0.000027 -0.000021 0.440721 -0.011033 -0.007392 0.424633 19 O 0.001267 -0.003121 0.031803 0.037052 -0.003554 0.023906 20 O -0.001518 0.003474 0.022359 -0.005059 0.002675 -0.006322 21 H -0.004191 0.000211 0.002678 -0.000062 0.000578 -0.000008 22 O 0.008431 -0.034922 -0.006938 0.000774 -0.001145 -0.000279 23 O -0.008450 0.002089 -0.001098 -0.000219 -0.000428 -0.000031 19 20 21 22 23 1 C 0.114458 -0.031056 -0.009077 0.012853 0.007944 2 H -0.005836 0.003269 -0.000815 -0.004706 0.001165 3 H 0.016311 0.001242 -0.000726 0.012268 0.001013 4 H -0.012974 -0.005047 -0.004979 0.002060 0.003613 5 C -0.592528 -0.079097 0.003415 0.043951 -0.011197 6 C 0.117427 0.009099 -0.031603 0.147296 -0.041103 7 H 0.006600 -0.003462 0.000161 0.014476 0.002087 8 H -0.006147 0.000137 -0.002958 -0.011627 -0.003078 9 C 0.014802 -0.029011 0.036476 -0.763430 0.007737 10 H 0.024583 0.171168 -0.004148 -0.000696 0.008219 11 C 0.000339 0.012531 -0.006243 0.122326 -0.059093 12 H 0.013401 -0.001610 0.001302 0.001926 -0.001006 13 H 0.001267 -0.001518 -0.004191 0.008431 -0.008450 14 H -0.003121 0.003474 0.000211 -0.034922 0.002089 15 C 0.031803 0.022359 0.002678 -0.006938 -0.001098 16 H 0.037052 -0.005059 -0.000062 0.000774 -0.000219 17 H -0.003554 0.002675 0.000578 -0.001145 -0.000428 18 H 0.023906 -0.006322 -0.000008 -0.000279 -0.000031 19 O 9.131890 -0.230887 0.001513 0.006129 0.000301 20 O -0.230887 8.526499 -0.026683 -0.009000 -0.011816 21 H 0.001513 -0.026683 0.469506 0.022791 0.151953 22 O 0.006129 -0.009000 0.022791 9.400410 -0.229490 23 O 0.000301 -0.011816 0.151953 -0.229490 8.636183 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.018302 -0.001442 0.005605 -0.002356 0.007166 0.008269 2 H -0.001442 0.002316 -0.002131 0.001744 0.000883 0.003338 3 H 0.005605 -0.002131 0.005181 -0.003160 -0.004968 -0.006912 4 H -0.002356 0.001744 -0.003160 0.001849 0.002887 0.002342 5 C 0.007166 0.000883 -0.004968 0.002887 0.064233 -0.013443 6 C 0.008269 0.003338 -0.006912 0.002342 -0.013443 0.074562 7 H -0.002019 -0.000103 0.000080 0.000093 -0.002543 0.013220 8 H 0.003954 0.003093 -0.004066 0.001211 -0.000926 0.043731 9 C -0.004601 -0.004406 0.006538 -0.000278 -0.010612 -0.208886 10 H 0.000505 0.000199 -0.000610 0.000359 -0.002705 0.004399 11 C 0.002149 0.001205 -0.000675 0.000654 -0.008840 0.065919 12 H 0.000083 -0.000024 0.000083 -0.000026 0.002323 -0.002915 13 H 0.000264 0.000108 0.000057 0.000036 -0.001078 0.008243 14 H -0.000066 0.000065 -0.000190 0.000047 -0.000768 0.004976 15 C 0.004210 -0.001674 0.000639 -0.000791 -0.004995 -0.011112 16 H -0.001685 -0.000441 0.000543 -0.000585 -0.007877 0.000469 17 H 0.001183 0.000285 -0.000143 0.000277 0.002318 -0.000488 18 H 0.001368 0.000065 -0.000328 0.000240 0.000644 -0.000120 19 O -0.001877 -0.000242 0.000663 -0.001127 -0.002640 0.000954 20 O -0.000876 -0.000734 0.001257 -0.000701 0.001304 -0.006013 21 H -0.001548 -0.000529 0.002326 -0.000837 0.000773 -0.004817 22 O 0.000428 -0.000783 0.000650 -0.000190 0.001501 0.007815 23 O -0.002773 -0.001077 0.002443 -0.000804 0.003975 -0.040208 7 8 9 10 11 12 1 C -0.002019 0.003954 -0.004601 0.000505 0.002149 0.000083 2 H -0.000103 0.003093 -0.004406 0.000199 0.001205 -0.000024 3 H 0.000080 -0.004066 0.006538 -0.000610 -0.000675 0.000083 4 H 0.000093 0.001211 -0.000278 0.000359 0.000654 -0.000026 5 C -0.002543 -0.000926 -0.010612 -0.002705 -0.008840 0.002323 6 C 0.013220 0.043731 -0.208886 0.004399 0.065919 -0.002915 7 H 0.002934 -0.000550 -0.036119 -0.000124 0.004545 -0.001318 8 H -0.000550 0.035166 -0.034064 0.000223 0.007124 0.000908 9 C -0.036119 -0.034064 1.249202 0.004522 -0.151832 0.014598 10 H -0.000124 0.000223 0.004522 -0.000949 0.002510 -0.000854 11 C 0.004545 0.007124 -0.151832 0.002510 0.032388 -0.014010 12 H -0.001318 0.000908 0.014598 -0.000854 -0.014010 0.018283 13 H 0.000632 0.000704 -0.025933 0.000973 0.016518 -0.005013 14 H 0.001808 -0.001635 -0.008372 -0.000113 0.021035 -0.002585 15 C -0.001693 -0.002336 0.004287 -0.000412 -0.000920 0.000157 16 H -0.000738 0.000234 0.000239 -0.000076 -0.000076 -0.000061 17 H -0.000944 0.001483 -0.001942 0.000101 0.000776 -0.000061 18 H 0.000700 -0.000287 0.000692 -0.000067 -0.000298 0.000028 19 O -0.000492 0.001012 -0.005836 -0.000998 0.000901 -0.000163 20 O -0.000906 -0.000816 -0.006752 0.000401 -0.004598 0.000963 21 H 0.000239 -0.000522 0.002248 0.000115 -0.002731 0.000226 22 O -0.000049 -0.002641 -0.033184 0.001124 0.032651 -0.003148 23 O -0.000370 -0.002894 0.045728 -0.002199 -0.033367 0.001703 13 14 15 16 17 18 1 C 0.000264 -0.000066 0.004210 -0.001685 0.001183 0.001368 2 H 0.000108 0.000065 -0.001674 -0.000441 0.000285 0.000065 3 H 0.000057 -0.000190 0.000639 0.000543 -0.000143 -0.000328 4 H 0.000036 0.000047 -0.000791 -0.000585 0.000277 0.000240 5 C -0.001078 -0.000768 -0.004995 -0.007877 0.002318 0.000644 6 C 0.008243 0.004976 -0.011112 0.000469 -0.000488 -0.000120 7 H 0.000632 0.001808 -0.001693 -0.000738 -0.000944 0.000700 8 H 0.000704 -0.001635 -0.002336 0.000234 0.001483 -0.000287 9 C -0.025933 -0.008372 0.004287 0.000239 -0.001942 0.000692 10 H 0.000973 -0.000113 -0.000412 -0.000076 0.000101 -0.000067 11 C 0.016518 0.021035 -0.000920 -0.000076 0.000776 -0.000298 12 H -0.005013 -0.002585 0.000157 -0.000061 -0.000061 0.000028 13 H 0.008752 0.001312 -0.000129 -0.000053 0.000066 -0.000018 14 H 0.001312 0.021785 0.000056 0.000061 0.000078 -0.000032 15 C -0.000129 0.000056 0.011455 0.006678 -0.003757 -0.000803 16 H -0.000053 0.000061 0.006678 0.001607 0.000672 0.000104 17 H 0.000066 0.000078 -0.003757 0.000672 0.000520 -0.000967 18 H -0.000018 -0.000032 -0.000803 0.000104 -0.000967 -0.001135 19 O -0.000082 -0.000012 0.003177 0.000415 -0.000003 0.000330 20 O -0.001517 0.000000 0.000496 0.000133 -0.000101 -0.000195 21 H -0.001060 0.000292 0.000300 0.000058 -0.000073 0.000051 22 O 0.013795 0.001448 0.000151 0.000113 -0.000141 -0.000036 23 O -0.010814 0.000225 0.000835 0.000108 -0.000215 0.000080 19 20 21 22 23 1 C -0.001877 -0.000876 -0.001548 0.000428 -0.002773 2 H -0.000242 -0.000734 -0.000529 -0.000783 -0.001077 3 H 0.000663 0.001257 0.002326 0.000650 0.002443 4 H -0.001127 -0.000701 -0.000837 -0.000190 -0.000804 5 C -0.002640 0.001304 0.000773 0.001501 0.003975 6 C 0.000954 -0.006013 -0.004817 0.007815 -0.040208 7 H -0.000492 -0.000906 0.000239 -0.000049 -0.000370 8 H 0.001012 -0.000816 -0.000522 -0.002641 -0.002894 9 C -0.005836 -0.006752 0.002248 -0.033184 0.045728 10 H -0.000998 0.000401 0.000115 0.001124 -0.002199 11 C 0.000901 -0.004598 -0.002731 0.032651 -0.033367 12 H -0.000163 0.000963 0.000226 -0.003148 0.001703 13 H -0.000082 -0.001517 -0.001060 0.013795 -0.010814 14 H -0.000012 0.000000 0.000292 0.001448 0.000225 15 C 0.003177 0.000496 0.000300 0.000151 0.000835 16 H 0.000415 0.000133 0.000058 0.000113 0.000108 17 H -0.000003 -0.000101 -0.000073 -0.000141 -0.000215 18 H 0.000330 -0.000195 0.000051 -0.000036 0.000080 19 O 0.001431 0.000196 -0.000103 0.000511 0.000255 20 O 0.000196 0.019139 0.000200 -0.004625 0.006312 21 H -0.000103 0.000200 -0.007604 -0.009770 0.017550 22 O 0.000511 -0.004625 -0.009770 0.107424 -0.130947 23 O 0.000255 0.006312 0.017550 -0.130947 0.345752 Mulliken charges and spin densities: 1 2 1 C -1.287956 -0.002360 2 H 0.217460 -0.000286 3 H 0.322029 0.002880 4 H 0.228822 0.000885 5 C 2.305693 0.026610 6 C -0.816633 -0.056676 7 H 0.231809 -0.023716 8 H 0.361073 0.048106 9 C 0.932571 0.795238 10 H 0.133694 0.006320 11 C -0.978760 -0.028974 12 H 0.311173 0.009177 13 H 0.285808 0.005762 14 H 0.257001 0.039416 15 C -1.498195 0.003818 16 H 0.271048 -0.000156 17 H 0.262736 -0.001077 18 H 0.247090 0.000016 19 O -0.686735 -0.003729 20 O -0.311887 0.002569 21 H 0.400911 -0.005217 22 O -0.733459 -0.017902 23 O -0.455293 0.199296 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.519646 0.001119 5 C 2.305693 0.026610 6 C -0.223751 -0.032286 9 C 0.932571 0.795238 11 C -0.124777 0.025382 15 C -0.717321 0.002600 19 O -0.686735 -0.003729 20 O -0.178193 0.008889 22 O -0.733459 -0.017902 23 O -0.054383 0.194079 APT charges: 1 1 C -0.030040 2 H 0.007867 3 H 0.014927 4 H -0.001184 5 C 0.466260 6 C -0.026642 7 H -0.011655 8 H -0.013737 9 C 0.207969 10 H 0.249961 11 C -0.020927 12 H -0.004000 13 H 0.031620 14 H -0.008134 15 C 0.004799 16 H 0.003518 17 H 0.005795 18 H -0.005391 19 O -0.298509 20 O -0.350516 21 H 0.241272 22 O 0.116941 23 O -0.580196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008430 5 C 0.466260 6 C -0.052033 9 C 0.207969 11 C -0.001440 15 C 0.008720 19 O -0.298509 20 O -0.100555 22 O 0.116941 23 O -0.338924 Electronic spatial extent (au): = 1515.7078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7755 Y= 2.2940 Z= 0.5164 Tot= 2.9465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2681 YY= -60.4891 ZZ= -61.6032 XY= 3.0029 XZ= 7.5374 YZ= 0.1273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8146 YY= 1.9643 ZZ= 0.8503 XY= 3.0029 XZ= 7.5374 YZ= 0.1273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1577 YYY= -7.2605 ZZZ= 10.1651 XYY= 1.5236 XXY= 7.3299 XXZ= 6.0758 XZZ= 5.6385 YZZ= 0.4376 YYZ= 1.7266 XYZ= -3.8385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.2761 YYYY= -463.0218 ZZZZ= -341.4304 XXXY= 21.5520 XXXZ= 2.0763 YYYX= -4.3092 YYYZ= -4.8173 ZZZX= 9.0670 ZZZY= -5.8051 XXYY= -266.0830 XXZZ= -252.2409 YYZZ= -144.0500 XXYZ= -7.9583 YYXZ= -1.6414 ZZXY= -7.9216 N-N= 6.186765030881D+02 E-N=-2.495416848952D+03 KE= 5.341134914161D+02 Exact polarizability: 107.011 -5.707 100.118 5.595 0.658 85.447 Approx polarizability: 105.810 -9.155 109.099 3.427 -2.334 98.398 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00176 -1.98278 -0.70750 -0.66138 2 H(1) 0.00003 0.11927 0.04256 0.03978 3 H(1) 0.00014 0.62031 0.22134 0.20691 4 H(1) 0.00040 1.77712 0.63412 0.59278 5 C(13) 0.03351 37.67692 13.44406 12.56767 6 C(13) -0.02027 -22.78316 -8.12960 -7.59964 7 H(1) 0.00027 1.22213 0.43609 0.40766 8 H(1) 0.01498 66.94055 23.88605 22.32896 9 C(13) 0.03178 35.72267 12.74674 11.91580 10 H(1) -0.00006 -0.27650 -0.09866 -0.09223 11 C(13) -0.02171 -24.41023 -8.71018 -8.14238 12 H(1) 0.00877 39.20942 13.99089 13.07885 13 H(1) 0.00213 9.52224 3.39777 3.17628 14 H(1) 0.02161 96.58855 34.46520 32.21847 15 C(13) 0.00035 0.39326 0.14033 0.13118 16 H(1) 0.00008 0.36892 0.13164 0.12306 17 H(1) -0.00008 -0.36278 -0.12945 -0.12101 18 H(1) 0.00059 2.63976 0.94193 0.88053 19 O(17) 0.00150 -0.91167 -0.32531 -0.30410 20 O(17) 0.00535 -3.24418 -1.15761 -1.08214 21 H(1) -0.00175 -7.83119 -2.79436 -2.61221 22 O(17) 0.20335 -123.26869 -43.98533 -41.11801 23 O(17) 0.13258 -80.37122 -28.67845 -26.80895 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002360 0.000386 -0.002746 2 Atom 0.001388 -0.000662 -0.000725 3 Atom 0.000698 0.003082 -0.003780 4 Atom 0.001360 0.000594 -0.001954 5 Atom 0.029175 0.000520 -0.029695 6 Atom 0.017071 -0.012273 -0.004798 7 Atom 0.007370 0.000258 -0.007628 8 Atom 0.006665 -0.006850 0.000186 9 Atom -0.362924 0.074139 0.288785 10 Atom -0.005417 -0.003335 0.008751 11 Atom -0.004233 0.003804 0.000429 12 Atom -0.007578 -0.001711 0.009289 13 Atom 0.005277 -0.005754 0.000478 14 Atom -0.002635 0.006603 -0.003968 15 Atom 0.007848 -0.003561 -0.004287 16 Atom 0.002817 -0.000948 -0.001869 17 Atom 0.003472 -0.001980 -0.001492 18 Atom 0.002924 -0.001242 -0.001682 19 Atom 0.007232 0.000696 -0.007927 20 Atom 0.009134 -0.017986 0.008853 21 Atom 0.016167 0.005328 -0.021495 22 Atom 0.629619 -0.349853 -0.279766 23 Atom -0.274361 0.555369 -0.281009 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003940 0.001791 0.001324 2 Atom 0.002417 0.002410 0.001783 3 Atom 0.004854 0.002327 0.002804 4 Atom 0.002443 0.000409 0.000411 5 Atom 0.048695 -0.023952 -0.019467 6 Atom -0.001858 -0.001026 -0.002301 7 Atom -0.010911 -0.002674 0.000238 8 Atom -0.004011 0.011670 -0.003007 9 Atom 0.279731 -0.321914 -0.676811 10 Atom 0.002566 -0.002830 -0.003478 11 Atom 0.010815 0.003652 0.001573 12 Atom 0.000300 0.002732 0.009542 13 Atom 0.003201 0.010166 0.002505 14 Atom 0.008563 0.005092 0.005064 15 Atom -0.003691 0.001899 -0.000733 16 Atom -0.001844 -0.001283 0.000623 17 Atom -0.000821 0.001078 -0.000662 18 Atom 0.000407 -0.000415 -0.000354 19 Atom 0.010681 -0.006029 -0.004365 20 Atom 0.024201 -0.044482 -0.026389 21 Atom 0.007174 -0.018834 -0.017953 22 Atom -0.018040 0.059016 0.235735 23 Atom -0.396513 0.145661 -0.409162 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.445 -0.159 -0.149 -0.2483 -0.0810 0.9653 1 C(13) Bbb -0.0027 -0.360 -0.129 -0.120 -0.5942 0.7997 -0.0858 Bcc 0.0060 0.805 0.287 0.269 0.7650 0.5949 0.2467 Baa -0.0025 -1.322 -0.472 -0.441 -0.0419 -0.6710 0.7402 2 H(1) Bbb -0.0022 -1.162 -0.415 -0.387 0.6902 -0.5551 -0.4641 Bcc 0.0047 2.484 0.886 0.829 0.7224 0.4915 0.4864 Baa -0.0049 -2.620 -0.935 -0.874 -0.2238 -0.1988 0.9541 3 H(1) Bbb -0.0031 -1.656 -0.591 -0.552 0.7745 -0.6306 0.0503 Bcc 0.0080 4.275 1.526 1.426 0.5917 0.7502 0.2951 Baa -0.0020 -1.077 -0.384 -0.359 -0.0229 -0.1342 0.9907 4 H(1) Bbb -0.0015 -0.796 -0.284 -0.266 -0.6553 0.7504 0.0864 Bcc 0.0035 1.873 0.669 0.625 0.7550 0.6472 0.1051 Baa -0.0392 -5.264 -1.878 -1.756 0.0108 0.4291 0.9032 5 C(13) Bbb -0.0355 -4.762 -1.699 -1.588 -0.6428 0.6949 -0.3225 Bcc 0.0747 10.026 3.578 3.344 0.7660 0.5771 -0.2833 Baa -0.0131 -1.753 -0.626 -0.585 0.0685 0.9589 0.2754 6 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 0.0222 -0.2774 0.9605 Bcc 0.0172 2.311 0.825 0.771 0.9974 -0.0597 -0.0403 Baa -0.0091 -4.874 -1.739 -1.626 0.4560 0.5112 0.7285 7 H(1) Bbb -0.0064 -3.407 -1.216 -1.136 -0.3715 -0.6345 0.6778 Bcc 0.0155 8.281 2.955 2.762 0.8087 -0.5797 -0.0994 Baa -0.0087 -4.635 -1.654 -1.546 -0.6115 -0.0419 0.7901 8 H(1) Bbb -0.0079 -4.226 -1.508 -1.410 0.1403 0.9770 0.1604 Bcc 0.0166 8.861 3.162 2.956 0.7787 -0.2090 0.5916 Baa -0.5052 -67.793 -24.190 -22.613 -0.3522 0.7779 0.5203 9 C(13) Bbb -0.4950 -66.418 -23.700 -22.155 0.8870 0.1001 0.4508 Bcc 1.0002 134.211 47.890 44.768 -0.2986 -0.6203 0.7253 Baa -0.0072 -3.819 -1.363 -1.274 0.8434 -0.5363 0.0328 10 H(1) Bbb -0.0033 -1.740 -0.621 -0.580 0.4936 0.7974 0.3471 Bcc 0.0104 5.559 1.984 1.854 -0.2123 -0.2766 0.9372 Baa -0.0121 -1.626 -0.580 -0.542 0.8228 -0.5419 -0.1715 11 C(13) Bbb -0.0002 -0.024 -0.009 -0.008 -0.0175 -0.3258 0.9453 Bcc 0.0123 1.650 0.589 0.550 0.5681 0.7747 0.2775 Baa -0.0087 -4.635 -1.654 -1.546 0.7943 0.4783 -0.3746 12 H(1) Bbb -0.0064 -3.412 -1.218 -1.138 -0.5974 0.7271 -0.3382 Bcc 0.0151 8.047 2.871 2.684 0.1106 0.4925 0.8633 Baa -0.0076 -4.038 -1.441 -1.347 -0.6238 0.0220 0.7813 13 H(1) Bbb -0.0066 -3.513 -1.253 -1.172 -0.1429 0.9795 -0.1417 Bcc 0.0142 7.551 2.694 2.519 0.7684 0.2000 0.6079 Baa -0.0089 -4.773 -1.703 -1.592 0.7943 -0.2585 -0.5497 14 H(1) Bbb -0.0054 -2.896 -1.033 -0.966 0.3404 -0.5601 0.7552 Bcc 0.0144 7.669 2.737 2.558 0.5031 0.7870 0.3570 Baa -0.0048 -0.642 -0.229 -0.214 0.1278 0.7633 0.6332 15 C(13) Bbb -0.0045 -0.598 -0.213 -0.199 -0.2917 -0.5813 0.7596 Bcc 0.0092 1.240 0.443 0.414 0.9479 -0.2818 0.1483 Baa -0.0022 -1.192 -0.425 -0.398 0.1552 -0.2415 0.9579 16 H(1) Bbb -0.0017 -0.899 -0.321 -0.300 0.4127 0.8968 0.1593 Bcc 0.0039 2.091 0.746 0.698 0.8976 -0.3706 -0.2388 Baa -0.0024 -1.303 -0.465 -0.435 0.0122 0.8267 0.5625 17 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 -0.2672 -0.5393 0.7986 Bcc 0.0038 2.053 0.733 0.685 0.9636 -0.1600 0.2144 Baa -0.0019 -1.005 -0.359 -0.335 0.0371 0.4637 0.8852 18 H(1) Bbb -0.0011 -0.598 -0.214 -0.200 -0.1352 0.8800 -0.4553 Bcc 0.0030 1.604 0.572 0.535 0.9901 0.1028 -0.0953 Baa -0.0101 0.732 0.261 0.244 0.2421 0.1480 0.9589 19 O(17) Bbb -0.0072 0.521 0.186 0.174 -0.5882 0.8084 0.0237 Bcc 0.0173 -1.254 -0.447 -0.418 0.7716 0.5698 -0.2827 Baa -0.0362 2.616 0.933 0.873 0.5387 0.3768 0.7535 20 O(17) Bbb -0.0322 2.327 0.830 0.776 -0.5359 0.8434 -0.0386 Bcc 0.0683 -4.943 -1.764 -1.649 -0.6500 -0.3830 0.6563 Baa -0.0345 -18.414 -6.571 -6.142 0.2820 0.3515 0.8927 21 H(1) Bbb 0.0027 1.456 0.520 0.486 -0.5967 0.7929 -0.1237 Bcc 0.0318 16.958 6.051 5.657 0.7513 0.4978 -0.4333 Baa -0.5554 40.191 14.341 13.406 0.0441 0.7546 -0.6547 22 O(17) Bbb -0.0780 5.644 2.014 1.883 -0.0461 0.6562 0.7532 Bcc 0.6334 -45.835 -16.355 -15.289 0.9980 -0.0030 0.0637 Baa -0.4553 32.948 11.757 10.990 0.4427 0.4802 0.7572 23 O(17) Bbb -0.4217 30.515 10.888 10.179 0.8280 0.1053 -0.5508 Bcc 0.8770 -63.462 -22.645 -21.169 -0.3443 0.8708 -0.3510 --------------------------------------------------------------------------------- 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 --- -335.6414 -36.5551 -26.2142 -5.6759 -0.0011 -0.0009 Low frequencies --- -0.0008 56.7193 71.4110 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.0594271 65.9919905 81.0646801 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 -- -335.6184 55.0426 70.5285 Red. masses -- 11.5029 2.2639 2.6145 Frc consts -- 0.7634 0.0040 0.0077 IR Inten -- 177.9584 1.2137 4.1619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.01 -0.05 0.07 0.12 0.00 -0.02 2 1 0.00 -0.01 -0.02 -0.10 -0.12 0.09 0.28 0.02 -0.06 3 1 -0.04 -0.04 0.00 0.01 -0.01 0.01 0.11 -0.03 0.11 4 1 -0.05 0.01 -0.02 0.06 -0.06 0.17 0.04 0.00 -0.14 5 6 0.01 0.00 -0.03 0.01 0.00 0.00 0.01 -0.02 0.01 6 6 0.06 -0.03 -0.06 0.00 -0.03 -0.09 0.00 0.05 0.13 7 1 0.01 0.01 -0.16 -0.03 0.02 -0.20 0.00 -0.02 0.25 8 1 0.09 -0.09 -0.09 0.04 -0.16 -0.11 -0.03 0.19 0.15 9 6 -0.06 0.02 0.24 -0.01 0.00 0.00 0.01 0.01 0.04 10 1 0.07 0.07 -0.17 0.06 0.04 -0.02 -0.10 0.21 0.12 11 6 0.07 0.02 0.05 -0.11 -0.10 0.16 0.12 -0.02 -0.03 12 1 0.17 0.16 0.08 -0.34 0.15 -0.04 0.10 0.31 -0.12 13 1 0.02 -0.04 0.14 -0.33 -0.30 0.48 -0.06 -0.22 0.16 14 1 0.25 -0.04 0.02 0.27 -0.23 0.14 0.44 -0.19 -0.19 15 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 -0.09 16 1 0.03 0.00 0.00 0.01 0.01 -0.03 -0.10 -0.06 -0.12 17 1 0.02 0.03 0.00 -0.01 -0.04 -0.02 0.02 -0.13 -0.11 18 1 0.00 0.02 -0.01 0.01 0.00 0.03 0.00 -0.11 -0.11 19 8 0.02 -0.01 -0.02 0.05 0.08 0.01 -0.09 -0.05 0.01 20 8 0.00 -0.03 0.02 0.02 0.05 0.02 0.02 0.12 0.09 21 1 0.07 0.17 -0.05 -0.04 0.02 -0.11 -0.05 0.09 0.06 22 8 0.05 -0.50 0.13 0.07 0.07 -0.04 -0.06 0.03 -0.03 23 8 -0.16 0.53 -0.25 -0.03 -0.02 -0.11 -0.08 -0.05 -0.11 4 5 6 A A A Frequencies -- 98.1984 123.6094 149.3516 Red. masses -- 1.4387 5.2646 4.7831 Frc consts -- 0.0082 0.0474 0.0629 IR Inten -- 3.0987 1.2258 3.2414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.09 0.02 -0.07 -0.07 0.05 -0.12 2 1 -0.08 0.05 -0.02 -0.11 0.03 -0.01 0.15 0.15 -0.16 3 1 -0.06 0.02 -0.07 0.14 0.13 -0.27 -0.12 -0.06 0.04 4 1 -0.05 0.02 -0.04 0.24 -0.07 0.02 -0.24 0.12 -0.29 5 6 -0.02 0.00 0.00 0.07 0.00 -0.03 -0.04 0.00 -0.04 6 6 -0.01 -0.01 0.00 0.01 0.06 -0.06 -0.04 0.00 0.00 7 1 -0.01 0.00 -0.01 -0.04 0.06 -0.08 -0.01 -0.01 0.04 8 1 0.00 -0.02 0.00 -0.01 0.02 -0.06 -0.04 0.05 0.00 9 6 -0.01 -0.01 0.02 0.01 0.10 -0.05 -0.04 -0.04 -0.01 10 1 0.06 -0.03 -0.12 0.13 -0.07 -0.04 0.06 0.42 -0.02 11 6 0.02 0.06 -0.06 -0.02 0.08 -0.01 -0.08 -0.13 0.09 12 1 -0.12 0.55 -0.26 -0.07 0.12 -0.04 -0.10 -0.26 0.11 13 1 -0.22 -0.14 0.32 -0.06 0.04 0.06 -0.07 -0.12 0.03 14 1 0.44 -0.18 -0.33 0.06 0.06 0.00 -0.13 -0.06 0.23 15 6 -0.01 0.03 0.05 0.03 -0.08 0.07 -0.04 0.01 0.07 16 1 0.02 0.00 0.08 0.01 -0.14 0.15 0.03 0.05 0.03 17 1 -0.02 0.07 0.06 -0.02 -0.01 0.11 -0.14 -0.04 0.07 18 1 -0.02 0.04 0.03 0.09 -0.15 0.04 -0.02 0.03 0.18 19 8 0.00 -0.04 -0.01 0.14 -0.02 -0.03 0.00 -0.09 -0.06 20 8 0.01 -0.04 -0.05 0.12 -0.05 -0.06 0.28 0.27 -0.10 21 1 0.05 -0.10 -0.04 -0.52 0.22 0.16 0.12 0.02 0.21 22 8 0.00 0.00 0.04 0.01 -0.01 0.05 -0.08 -0.10 0.05 23 8 0.06 0.00 0.07 -0.41 -0.07 0.15 0.07 -0.01 0.08 7 8 9 A A A Frequencies -- 196.2563 207.5240 231.0163 Red. masses -- 2.9920 1.3317 1.6673 Frc consts -- 0.0679 0.0338 0.0524 IR Inten -- 2.4028 4.1491 14.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 2 1 -0.17 -0.01 0.08 0.43 0.08 -0.10 0.02 0.03 -0.02 3 1 0.24 0.29 -0.24 -0.07 -0.20 0.34 -0.01 -0.02 -0.01 4 1 0.41 -0.11 0.18 -0.27 0.16 -0.25 -0.02 0.00 -0.05 5 6 0.02 0.06 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 6 6 -0.04 0.11 0.00 0.00 0.03 -0.02 0.00 -0.02 -0.03 7 1 0.00 0.08 0.08 0.01 0.02 0.00 0.01 -0.02 -0.03 8 1 -0.08 0.19 0.01 -0.05 0.05 -0.01 -0.07 -0.04 -0.02 9 6 -0.05 0.00 -0.05 0.00 0.03 -0.07 0.03 0.03 -0.11 10 1 0.04 -0.13 -0.03 -0.07 -0.15 0.15 -0.19 -0.02 0.32 11 6 0.01 -0.14 0.00 -0.02 -0.04 0.00 -0.01 -0.06 -0.02 12 1 0.00 -0.11 -0.01 -0.09 -0.02 -0.05 -0.08 -0.08 -0.06 13 1 -0.08 -0.27 0.00 -0.08 -0.11 0.06 -0.07 -0.14 0.03 14 1 0.15 -0.17 0.06 0.09 -0.06 0.04 0.09 -0.07 0.06 15 6 -0.05 -0.09 -0.01 0.02 -0.01 0.02 0.03 0.04 0.04 16 1 -0.20 -0.17 0.08 0.11 0.19 -0.22 -0.03 -0.24 0.38 17 1 -0.05 0.00 0.02 -0.14 -0.30 -0.05 0.22 0.47 0.15 18 1 0.02 -0.21 -0.13 0.06 0.07 0.34 -0.05 -0.03 -0.38 19 8 0.07 0.12 0.00 0.03 0.01 0.01 -0.05 -0.06 0.01 20 8 -0.04 -0.04 -0.04 -0.03 -0.07 0.02 -0.01 0.00 0.08 21 1 0.15 -0.12 0.05 0.00 0.10 0.10 0.01 0.24 0.20 22 8 -0.17 -0.08 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.07 23 8 0.10 0.05 0.07 0.00 0.05 0.04 0.00 0.07 0.05 10 11 12 A A A Frequencies -- 253.0695 268.1937 271.2090 Red. masses -- 1.5666 2.3022 1.4574 Frc consts -- 0.0591 0.0976 0.0632 IR Inten -- 2.8192 67.3332 79.1689 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.06 -0.09 0.14 0.05 0.05 -0.05 2 1 0.42 0.07 -0.09 -0.06 -0.22 0.11 -0.09 0.06 -0.01 3 1 -0.03 -0.17 0.31 -0.09 -0.16 0.20 0.11 0.17 -0.18 4 1 -0.21 0.13 -0.23 -0.11 0.02 0.24 0.18 -0.06 0.00 5 6 0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 6 6 -0.01 0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 -0.03 7 1 -0.02 0.02 -0.06 -0.05 -0.01 0.06 0.02 0.03 -0.10 8 1 0.04 -0.02 -0.03 0.01 0.04 0.04 0.04 -0.07 -0.05 9 6 -0.04 -0.03 0.06 -0.01 0.04 0.04 -0.02 -0.05 0.04 10 1 0.10 -0.02 -0.09 -0.26 -0.28 0.49 -0.35 -0.17 0.62 11 6 -0.07 0.07 0.00 0.05 0.01 0.02 -0.06 0.06 -0.01 12 1 -0.08 0.09 -0.01 0.08 0.03 0.03 -0.09 0.10 -0.04 13 1 -0.03 0.14 0.04 0.02 -0.05 0.00 -0.03 0.13 0.06 14 1 -0.14 0.06 -0.06 0.11 -0.02 0.01 -0.10 0.05 -0.09 15 6 0.02 0.00 0.00 0.03 0.04 -0.11 0.00 0.01 0.05 16 1 -0.08 -0.23 0.27 -0.02 0.02 -0.09 0.07 0.08 -0.02 17 1 0.17 0.34 0.08 0.18 0.09 -0.12 -0.10 -0.08 0.04 18 1 -0.02 -0.09 -0.36 -0.05 0.07 -0.24 0.04 0.04 0.20 19 8 0.07 0.05 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.01 20 8 0.01 -0.02 0.01 0.08 -0.02 -0.18 0.00 0.00 0.02 21 1 0.04 -0.12 -0.04 0.03 0.24 0.28 0.11 0.22 0.31 22 8 -0.07 -0.02 0.04 -0.08 0.03 0.03 -0.01 -0.04 0.02 23 8 0.01 -0.07 -0.05 -0.01 0.01 0.00 0.03 -0.06 -0.07 13 14 15 A A A Frequencies -- 308.8031 345.8094 379.5038 Red. masses -- 2.6158 4.0783 2.2567 Frc consts -- 0.1470 0.2873 0.1915 IR Inten -- 14.6148 4.3062 3.4028 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.01 0.18 0.09 0.13 0.16 -0.07 0.06 2 1 -0.14 -0.08 0.06 0.35 0.05 0.07 0.28 -0.23 -0.01 3 1 0.10 0.08 -0.15 0.24 0.21 0.28 0.22 0.05 0.24 4 1 0.21 -0.10 0.15 0.21 -0.02 -0.01 0.20 -0.12 0.05 5 6 0.05 -0.03 0.02 -0.06 0.07 0.12 -0.03 -0.01 -0.03 6 6 -0.01 0.01 0.04 0.00 -0.02 0.10 -0.02 -0.02 -0.10 7 1 -0.01 -0.02 0.11 0.17 -0.02 0.19 -0.09 0.08 -0.33 8 1 -0.09 0.08 0.06 -0.16 0.09 0.13 0.09 -0.28 -0.15 9 6 -0.04 0.02 -0.04 0.03 -0.07 -0.10 -0.04 0.02 0.05 10 1 0.17 0.12 -0.24 -0.03 -0.06 -0.07 -0.01 0.09 -0.17 11 6 -0.12 0.03 0.00 -0.13 0.02 -0.05 0.07 -0.03 0.00 12 1 -0.23 0.03 -0.06 -0.30 0.02 -0.15 0.21 -0.03 0.09 13 1 -0.13 0.07 0.11 -0.11 0.14 0.14 0.06 -0.11 -0.14 14 1 -0.12 0.04 0.03 -0.18 0.03 -0.05 0.09 -0.04 0.00 15 6 0.16 0.16 -0.09 -0.07 0.05 -0.01 0.01 0.09 0.12 16 1 0.31 0.28 -0.24 -0.16 0.05 -0.02 0.23 0.05 0.18 17 1 0.27 0.03 -0.16 0.02 0.04 -0.03 -0.11 0.17 0.17 18 1 0.01 0.36 0.00 -0.09 0.03 -0.09 -0.02 0.16 0.22 19 8 0.00 -0.11 0.02 -0.10 -0.04 0.09 -0.09 -0.05 -0.05 20 8 0.04 -0.04 0.08 0.00 0.02 -0.20 -0.04 0.03 -0.06 21 1 0.02 -0.14 -0.07 -0.09 -0.07 -0.16 0.00 -0.05 -0.03 22 8 -0.14 -0.03 -0.02 0.17 -0.11 -0.06 -0.05 0.06 0.03 23 8 0.00 0.01 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 413.0321 436.6327 491.9536 Red. masses -- 2.0346 3.6120 1.5676 Frc consts -- 0.2045 0.4057 0.2235 IR Inten -- 1.6003 5.7203 48.6987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.02 -0.05 0.07 0.09 0.01 -0.03 -0.06 2 1 -0.05 -0.29 0.00 -0.10 0.00 0.09 0.01 0.13 -0.03 3 1 -0.04 -0.17 0.08 -0.10 -0.03 0.08 -0.01 -0.06 -0.15 4 1 -0.02 -0.01 0.18 -0.09 0.17 0.20 -0.02 -0.07 -0.17 5 6 0.03 -0.02 -0.11 0.05 0.08 0.04 0.03 -0.07 0.04 6 6 0.03 0.07 0.08 0.08 0.09 -0.10 0.01 -0.06 0.03 7 1 0.06 -0.11 0.45 0.03 0.21 -0.37 -0.05 -0.06 -0.01 8 1 -0.04 0.48 0.14 0.04 -0.21 -0.13 -0.01 -0.11 0.02 9 6 0.05 0.02 -0.04 0.15 0.20 -0.13 0.02 0.04 -0.02 10 1 -0.05 0.05 -0.06 -0.04 0.06 -0.05 -0.21 -0.15 0.39 11 6 -0.04 0.04 0.02 0.04 0.10 0.08 0.01 0.02 0.01 12 1 -0.16 0.02 -0.05 -0.14 -0.04 0.00 -0.03 -0.02 0.00 13 1 -0.03 0.10 0.14 -0.01 0.07 0.18 -0.01 0.00 0.02 14 1 -0.05 0.06 0.06 0.11 0.17 0.30 0.03 0.03 0.06 15 6 0.03 -0.01 0.10 -0.03 -0.08 0.00 0.08 -0.03 0.03 16 1 0.17 -0.09 0.22 -0.23 -0.09 -0.01 0.14 -0.03 0.03 17 1 -0.18 0.10 0.18 -0.05 -0.13 -0.02 0.08 -0.02 0.03 18 1 0.09 -0.04 0.20 0.10 -0.24 -0.04 0.05 0.01 0.05 19 8 -0.02 0.04 -0.11 -0.10 -0.13 0.01 -0.02 0.07 0.04 20 8 -0.07 0.04 -0.02 -0.01 -0.01 0.00 -0.02 0.07 -0.06 21 1 0.02 -0.01 0.02 0.09 -0.25 -0.10 -0.09 -0.50 -0.58 22 8 0.01 -0.05 -0.01 -0.08 -0.09 0.06 -0.04 -0.01 0.00 23 8 0.01 -0.02 -0.02 0.05 -0.09 -0.06 -0.02 0.03 0.02 19 20 21 A A A Frequencies -- 520.7035 544.7403 615.4835 Red. masses -- 1.9153 3.4761 3.6172 Frc consts -- 0.3060 0.6077 0.8073 IR Inten -- 15.0676 13.1621 1.6093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.07 -0.02 0.07 0.05 -0.02 0.04 0.03 2 1 -0.02 -0.16 0.03 -0.11 0.09 0.08 -0.11 0.18 0.08 3 1 -0.03 -0.02 0.15 -0.11 -0.11 -0.03 -0.11 -0.13 -0.11 4 1 -0.01 0.14 0.23 -0.10 0.22 0.16 -0.12 0.15 0.04 5 6 0.03 0.08 -0.06 0.13 0.06 0.03 0.11 -0.01 0.06 6 6 0.00 0.10 -0.05 0.15 -0.02 0.01 -0.11 0.10 -0.04 7 1 0.06 0.08 0.02 0.18 0.07 -0.17 -0.11 0.06 0.04 8 1 0.02 0.17 -0.04 0.26 -0.22 -0.02 -0.27 0.11 -0.01 9 6 -0.07 -0.07 0.05 0.01 -0.19 0.11 -0.15 0.06 -0.02 10 1 -0.19 -0.06 0.40 0.02 0.09 -0.20 0.00 0.05 -0.16 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 0.01 -0.08 -0.08 -0.10 12 1 0.06 0.00 -0.01 -0.12 0.08 -0.07 0.17 -0.04 0.04 13 1 -0.02 -0.04 -0.11 0.04 0.18 0.14 -0.13 -0.27 -0.35 14 1 -0.06 -0.07 -0.14 -0.21 -0.04 -0.19 0.05 -0.12 -0.10 15 6 -0.02 0.01 -0.01 0.14 -0.11 0.03 0.22 -0.10 0.02 16 1 -0.08 -0.01 0.00 -0.01 -0.15 0.06 0.20 -0.09 0.00 17 1 -0.06 0.01 -0.01 0.03 -0.14 0.04 0.26 -0.11 0.01 18 1 0.04 -0.06 -0.02 0.29 -0.27 0.04 0.23 -0.10 0.01 19 8 0.01 -0.09 -0.07 -0.07 -0.03 -0.02 -0.07 -0.01 0.03 20 8 0.06 -0.02 0.07 -0.06 0.05 -0.07 -0.07 0.04 -0.07 21 1 -0.11 -0.44 -0.54 -0.06 0.22 0.11 0.09 0.13 0.21 22 8 0.05 0.02 0.01 -0.11 0.06 -0.15 0.12 0.01 0.16 23 8 -0.02 0.02 0.03 -0.03 0.08 0.06 0.02 -0.04 -0.06 22 23 24 A A A Frequencies -- 771.4474 826.5558 889.2010 Red. masses -- 4.5953 3.6203 2.4882 Frc consts -- 1.6113 1.4573 1.1591 IR Inten -- 3.8012 1.7517 10.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.24 -0.14 0.01 -0.07 -0.07 0.01 -0.08 -0.02 2 1 -0.04 -0.12 -0.11 -0.03 -0.18 -0.08 -0.02 0.01 0.01 3 1 -0.04 -0.33 -0.25 -0.02 -0.16 -0.04 -0.03 -0.16 -0.10 4 1 -0.05 -0.23 -0.21 -0.01 0.01 0.04 -0.03 -0.07 -0.06 5 6 -0.01 0.00 0.03 0.05 0.06 -0.03 0.03 -0.02 0.15 6 6 0.09 0.32 -0.15 0.22 -0.08 0.14 -0.03 0.13 0.13 7 1 0.17 0.33 -0.12 0.23 0.03 -0.09 -0.06 0.35 -0.34 8 1 0.09 0.31 -0.15 0.34 -0.27 0.09 0.04 -0.41 0.05 9 6 0.00 -0.07 0.05 0.04 0.08 -0.02 0.01 0.00 0.01 10 1 0.09 -0.09 0.00 0.06 -0.02 -0.04 -0.08 0.06 -0.01 11 6 0.00 -0.02 0.02 -0.14 -0.11 -0.19 -0.01 -0.03 -0.03 12 1 0.00 0.08 -0.01 -0.20 -0.19 -0.21 -0.09 -0.01 -0.08 13 1 0.08 0.13 0.08 -0.20 -0.22 -0.23 0.03 0.07 0.06 14 1 -0.13 -0.04 -0.14 -0.06 -0.08 -0.06 -0.09 -0.01 -0.05 15 6 -0.04 0.02 0.01 -0.09 0.07 -0.02 -0.05 0.01 0.08 16 1 0.02 0.03 -0.01 -0.22 0.00 0.06 -0.20 0.18 -0.14 17 1 -0.01 0.05 0.01 -0.30 0.06 0.02 0.38 -0.15 -0.07 18 1 -0.12 0.10 0.00 0.09 -0.12 0.05 -0.24 0.14 -0.15 19 8 -0.08 0.00 0.26 -0.01 0.02 0.05 0.08 -0.01 -0.17 20 8 0.02 0.00 -0.04 0.02 -0.01 0.00 -0.06 0.04 0.00 21 1 -0.02 0.05 0.01 0.04 -0.01 0.04 0.00 0.01 0.00 22 8 0.02 -0.01 -0.04 -0.04 0.08 0.17 0.03 -0.03 -0.02 23 8 0.01 0.00 0.02 -0.02 0.04 -0.05 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 899.8132 954.5112 965.0692 Red. masses -- 2.0655 1.5163 1.6762 Frc consts -- 0.9853 0.8139 0.9198 IR Inten -- 3.5208 1.5559 2.7566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.09 -0.10 0.00 -0.06 -0.01 0.07 0.05 2 1 0.08 0.35 0.13 0.18 -0.41 -0.23 -0.01 0.12 0.07 3 1 0.06 0.22 -0.04 0.12 0.44 0.37 0.01 0.12 0.04 4 1 0.03 -0.25 -0.25 0.19 -0.27 -0.02 -0.02 0.05 0.01 5 6 -0.04 -0.09 0.08 -0.11 0.04 -0.02 -0.08 -0.07 -0.06 6 6 0.15 0.00 -0.15 0.01 0.02 0.02 -0.01 0.08 0.05 7 1 0.22 -0.20 0.29 0.02 0.05 -0.04 -0.12 0.16 -0.16 8 1 0.09 0.45 -0.08 0.09 -0.01 0.00 0.23 -0.11 -0.01 9 6 0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.02 10 1 -0.05 0.05 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 11 6 -0.02 -0.03 -0.02 0.01 -0.01 -0.02 0.03 -0.06 -0.06 12 1 -0.02 0.00 -0.03 -0.08 -0.05 -0.06 -0.27 -0.11 -0.23 13 1 -0.01 -0.01 -0.03 0.00 0.01 0.04 0.07 0.12 0.19 14 1 -0.05 -0.03 -0.07 -0.01 0.02 0.04 -0.15 0.03 0.01 15 6 -0.04 -0.02 0.05 0.11 -0.03 0.05 0.01 -0.10 -0.05 16 1 -0.05 0.09 -0.09 -0.13 0.04 -0.06 0.59 -0.15 0.05 17 1 0.28 -0.09 -0.04 0.29 -0.21 -0.04 -0.02 0.19 0.06 18 1 -0.23 0.13 -0.10 0.16 -0.14 -0.11 -0.25 0.25 0.13 19 8 0.02 -0.02 -0.07 0.00 0.01 0.02 -0.02 0.02 0.01 20 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 21 1 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 22 8 -0.04 0.05 0.06 0.00 0.00 0.01 0.01 0.01 0.03 23 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 994.1785 1013.3173 1018.2716 Red. masses -- 1.4366 3.0627 1.9569 Frc consts -- 0.8366 1.8529 1.1955 IR Inten -- 1.7885 2.3854 3.2384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.03 -0.05 -0.01 0.05 -0.03 2 1 -0.01 0.03 0.02 -0.08 -0.23 -0.07 -0.02 -0.20 -0.08 3 1 0.00 0.00 -0.01 -0.05 -0.16 0.04 0.00 0.05 0.14 4 1 -0.01 0.00 -0.01 -0.01 0.25 0.23 0.03 0.12 0.15 5 6 -0.02 -0.01 0.00 0.02 0.02 -0.03 -0.04 -0.02 -0.03 6 6 0.04 0.02 0.01 -0.07 -0.04 -0.07 0.08 0.00 0.04 7 1 0.09 0.04 -0.01 -0.04 -0.11 0.09 0.12 0.05 -0.04 8 1 0.17 0.01 -0.01 -0.13 0.13 -0.03 0.15 -0.06 0.02 9 6 -0.05 -0.03 0.07 0.02 -0.07 0.02 0.00 0.07 -0.04 10 1 0.01 0.00 -0.01 0.01 -0.10 0.03 0.00 -0.06 0.03 11 6 -0.03 0.12 -0.07 0.10 -0.02 -0.07 -0.10 0.01 0.08 12 1 -0.03 -0.33 0.04 -0.39 -0.26 -0.31 0.39 0.29 0.30 13 1 -0.32 -0.39 -0.18 0.07 0.12 0.35 -0.03 -0.08 -0.34 14 1 0.42 0.20 0.53 -0.05 0.16 0.26 0.02 -0.18 -0.32 15 6 -0.01 -0.03 0.00 -0.03 0.01 0.00 -0.03 -0.06 -0.02 16 1 0.10 0.00 -0.02 -0.06 0.05 -0.05 0.28 -0.04 -0.02 17 1 0.06 0.02 0.00 0.03 -0.01 -0.02 0.06 0.08 0.02 18 1 -0.10 0.08 0.00 -0.08 0.05 -0.05 -0.23 0.18 0.02 19 8 0.01 -0.01 0.00 0.17 -0.14 0.10 0.10 -0.07 0.06 20 8 -0.01 0.01 0.00 -0.16 0.13 -0.03 -0.09 0.07 -0.02 21 1 -0.02 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 0.01 22 8 0.01 -0.02 -0.06 -0.01 0.04 0.07 0.00 -0.03 -0.04 23 8 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1037.9692 1144.3803 1200.3650 Red. masses -- 1.6234 1.5777 2.3524 Frc consts -- 1.0305 1.2173 1.9971 IR Inten -- 0.8572 5.8298 16.7080 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.08 -0.03 -0.01 -0.04 -0.07 0.09 -0.07 2 1 -0.13 -0.31 -0.10 0.02 -0.15 -0.08 0.10 -0.32 -0.19 3 1 -0.08 -0.25 0.07 0.00 0.03 0.08 0.02 0.23 0.36 4 1 -0.02 0.38 0.34 0.06 -0.09 -0.01 0.19 -0.02 0.22 5 6 0.01 0.00 0.01 -0.02 0.04 0.12 0.17 -0.17 0.12 6 6 0.01 -0.05 -0.03 0.03 0.00 0.00 0.05 0.05 -0.05 7 1 0.14 -0.07 0.08 0.59 0.15 -0.03 -0.46 -0.14 0.11 8 1 -0.07 0.07 -0.01 -0.52 -0.13 0.06 -0.25 -0.04 -0.01 9 6 0.01 -0.02 -0.02 -0.03 -0.08 -0.07 0.02 0.04 0.09 10 1 0.03 0.01 -0.02 -0.04 0.05 0.00 0.01 0.00 -0.01 11 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.02 -0.02 -0.03 12 1 0.00 0.00 0.00 0.05 -0.01 0.05 -0.06 -0.04 -0.05 13 1 0.01 0.01 0.02 0.01 0.01 0.06 -0.04 -0.05 -0.02 14 1 0.01 0.00 0.01 0.07 0.04 0.09 -0.05 0.00 -0.01 15 6 -0.04 -0.06 0.09 0.00 -0.04 -0.08 -0.06 0.03 -0.05 16 1 0.06 0.13 -0.15 0.29 -0.15 0.10 -0.06 -0.06 0.08 17 1 0.45 -0.10 -0.02 -0.20 0.18 0.04 -0.30 0.12 0.02 18 1 -0.36 0.22 -0.13 0.01 0.05 0.15 -0.05 0.07 0.10 19 8 -0.09 0.07 -0.01 0.02 0.01 -0.05 -0.02 0.03 -0.01 20 8 0.06 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 21 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 22 8 -0.01 0.02 0.02 -0.02 0.03 0.05 0.01 -0.01 -0.04 23 8 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1243.4914 1282.8761 1288.6572 Red. masses -- 2.4570 3.1837 2.3467 Frc consts -- 2.2384 3.0871 2.2961 IR Inten -- 35.7685 14.1385 22.2104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.04 0.05 -0.03 -0.02 -0.01 -0.03 -0.04 2 1 0.25 0.07 -0.04 -0.11 -0.13 0.00 0.03 -0.14 -0.07 3 1 0.07 0.28 -0.08 -0.07 -0.27 -0.12 -0.02 -0.07 -0.01 4 1 0.07 -0.37 -0.24 -0.04 0.02 -0.08 0.06 -0.11 -0.03 5 6 0.22 0.19 -0.09 -0.15 0.16 0.13 0.04 0.14 0.15 6 6 -0.04 -0.04 0.02 -0.06 -0.03 -0.07 -0.01 -0.09 -0.02 7 1 -0.18 -0.06 0.00 -0.31 -0.14 0.07 0.09 -0.12 0.10 8 1 -0.28 -0.10 0.05 -0.33 0.16 0.00 0.67 0.29 -0.07 9 6 0.06 -0.03 0.01 0.26 0.05 0.17 -0.17 0.14 0.02 10 1 0.09 -0.08 -0.01 -0.10 0.12 -0.02 -0.08 0.09 -0.02 11 6 -0.01 0.01 0.00 -0.09 -0.02 -0.04 0.05 -0.04 -0.01 12 1 0.01 -0.03 0.02 -0.07 -0.09 -0.03 -0.11 0.10 -0.13 13 1 -0.03 -0.04 -0.06 -0.14 -0.21 -0.30 0.10 0.12 0.17 14 1 0.03 -0.02 -0.03 -0.02 -0.10 -0.20 -0.17 0.07 0.07 15 6 -0.08 -0.09 0.03 0.04 -0.03 -0.04 -0.02 -0.05 -0.05 16 1 0.21 0.10 -0.17 0.21 -0.11 0.07 0.21 -0.08 0.03 17 1 0.19 0.15 0.05 0.04 0.07 0.00 0.01 0.18 0.03 18 1 -0.39 0.25 -0.04 0.11 -0.03 0.14 -0.03 0.06 0.18 19 8 -0.02 -0.02 0.03 0.02 -0.01 -0.04 0.00 -0.01 -0.02 20 8 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 21 1 -0.02 0.03 -0.01 -0.14 0.20 -0.15 -0.01 0.02 0.01 22 8 -0.01 0.01 0.01 -0.03 -0.01 -0.03 0.03 -0.03 -0.05 23 8 0.00 0.01 0.00 0.02 -0.01 0.01 0.02 -0.03 0.02 37 38 39 A A A Frequencies -- 1326.7257 1356.3286 1381.0424 Red. masses -- 2.1505 1.1395 1.4102 Frc consts -- 2.2303 1.2351 1.5847 IR Inten -- 14.5870 17.1468 16.6263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.01 0.02 0.01 -0.02 -0.03 -0.02 2 1 0.02 -0.05 -0.04 0.08 -0.03 -0.03 0.05 0.18 0.02 3 1 -0.02 -0.01 0.09 -0.03 -0.02 -0.02 0.07 0.16 0.10 4 1 0.09 -0.04 0.07 0.07 -0.05 0.02 -0.01 0.08 0.16 5 6 0.06 -0.02 0.09 0.02 -0.04 0.00 0.04 -0.05 -0.01 6 6 -0.14 0.01 0.00 -0.04 0.00 0.01 -0.11 -0.04 0.00 7 1 -0.13 0.03 -0.03 0.18 0.08 -0.05 0.62 0.23 -0.19 8 1 0.77 0.23 -0.10 0.11 0.05 -0.01 0.02 0.23 0.01 9 6 0.13 -0.15 -0.11 0.00 0.00 -0.01 0.06 0.07 0.08 10 1 -0.05 0.05 -0.01 0.14 -0.14 0.03 0.20 -0.20 0.03 11 6 -0.05 0.04 0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 12 1 0.16 -0.04 0.16 0.03 0.01 0.02 -0.22 -0.08 -0.12 13 1 -0.02 0.00 -0.11 0.02 0.05 0.01 -0.06 -0.18 -0.18 14 1 0.24 -0.06 0.00 0.03 -0.01 0.01 -0.13 -0.04 -0.20 15 6 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.01 0.00 16 1 -0.01 -0.05 0.05 -0.01 0.00 0.02 -0.04 0.02 -0.01 17 1 -0.05 0.07 0.00 -0.02 -0.03 -0.01 -0.07 -0.02 0.00 18 1 0.04 0.01 0.10 0.01 -0.02 -0.02 -0.01 -0.01 -0.06 19 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.00 21 1 0.11 -0.14 0.11 -0.45 0.65 -0.50 0.11 -0.16 0.13 22 8 -0.01 0.03 0.06 -0.02 -0.02 0.03 0.01 -0.01 -0.04 23 8 -0.03 0.04 -0.03 0.05 -0.02 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1400.9991 1411.2340 1416.0588 Red. masses -- 1.1733 1.3470 1.3315 Frc consts -- 1.3568 1.5806 1.5731 IR Inten -- 37.1948 39.7223 6.0454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.03 2 1 0.05 0.12 0.01 0.00 0.07 0.01 -0.06 0.18 0.05 3 1 0.06 0.11 0.04 0.03 0.05 0.03 0.08 0.09 0.11 4 1 -0.02 0.08 0.12 -0.02 0.04 0.05 -0.06 0.12 0.12 5 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.04 0.03 6 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.02 0.00 0.00 7 1 0.16 0.07 -0.08 0.12 0.04 -0.04 -0.14 -0.08 0.08 8 1 -0.02 0.07 0.01 -0.09 0.05 0.01 0.04 -0.05 -0.01 9 6 0.02 0.02 0.02 0.04 0.03 0.05 -0.01 -0.01 -0.02 10 1 -0.58 0.58 -0.11 0.19 -0.20 0.05 0.28 -0.29 0.06 11 6 -0.02 -0.02 -0.03 -0.09 -0.08 -0.09 0.00 0.00 0.01 12 1 0.09 0.08 0.03 0.35 0.25 0.12 0.00 -0.02 0.01 13 1 0.01 0.06 0.06 0.19 0.47 0.21 0.02 0.03 -0.01 14 1 0.01 0.03 0.11 0.32 0.03 0.45 0.04 -0.01 -0.01 15 6 0.04 -0.02 0.01 -0.01 0.01 0.00 0.12 -0.06 0.00 16 1 -0.19 0.07 -0.11 0.07 -0.01 0.03 -0.42 0.06 -0.17 17 1 -0.20 0.07 0.08 0.05 -0.03 -0.03 -0.43 0.20 0.19 18 1 -0.14 0.13 -0.09 0.04 -0.05 0.00 -0.28 0.34 -0.05 19 8 0.03 0.01 0.04 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 20 8 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 0.02 0.01 21 1 -0.07 0.07 -0.09 0.07 -0.10 0.08 -0.02 0.04 -0.02 22 8 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 23 8 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1434.1052 1469.9877 1480.2014 Red. masses -- 1.2629 1.1254 1.0564 Frc consts -- 1.5303 1.4329 1.3637 IR Inten -- 8.5367 3.6639 6.4469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 2 1 0.07 0.53 0.05 -0.11 -0.01 0.03 0.06 0.00 -0.02 3 1 0.17 0.28 0.23 0.06 0.10 0.06 -0.02 -0.02 -0.05 4 1 -0.05 0.26 0.46 -0.09 0.05 -0.07 0.02 -0.01 0.03 5 6 -0.01 0.03 0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 6 6 0.03 0.00 0.00 -0.06 0.06 -0.04 0.00 -0.02 0.01 7 1 -0.20 -0.05 0.01 0.29 -0.18 0.57 -0.04 0.04 -0.12 8 1 -0.03 0.00 0.01 0.17 -0.57 -0.13 -0.01 0.13 0.02 9 6 -0.02 -0.02 -0.02 0.03 0.02 0.02 0.01 0.01 0.00 10 1 -0.02 0.03 -0.01 -0.01 0.01 0.00 0.05 -0.05 0.01 11 6 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 0.02 -0.06 12 1 0.00 -0.03 0.01 0.10 -0.06 0.06 0.42 -0.20 0.27 13 1 -0.02 -0.04 0.01 -0.09 -0.06 0.14 -0.32 -0.21 0.58 14 1 -0.02 0.00 -0.04 -0.09 0.01 -0.06 -0.32 0.07 -0.15 15 6 -0.05 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.19 -0.05 0.08 -0.02 0.08 -0.11 0.02 -0.05 0.07 17 1 0.26 -0.03 -0.08 0.09 0.16 0.04 -0.07 -0.11 -0.03 18 1 0.15 -0.14 0.13 0.09 -0.08 0.08 -0.06 0.05 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 0.09 -0.08 -0.01 0.01 -0.01 0.02 -0.02 0.02 22 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1486.6430 1490.7259 1493.2524 Red. masses -- 1.0497 1.0500 1.0558 Frc consts -- 1.3668 1.3748 1.3870 IR Inten -- 2.1023 2.8575 4.8287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.02 -0.02 0.02 0.01 0.00 0.00 2 1 -0.26 0.12 0.09 -0.17 -0.26 0.02 -0.05 -0.04 0.01 3 1 -0.08 -0.19 0.33 0.17 0.33 -0.09 0.03 0.06 0.01 4 1 0.16 -0.18 -0.08 -0.37 0.23 -0.25 -0.07 0.04 -0.06 5 6 0.00 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 7 1 -0.04 0.07 -0.17 -0.01 0.07 -0.16 -0.03 0.02 -0.03 8 1 -0.06 0.16 0.04 -0.04 0.15 0.03 0.01 0.02 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 -0.01 10 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.05 -0.05 0.02 11 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.03 -0.03 0.00 12 1 0.06 -0.02 0.03 0.02 -0.15 0.04 0.07 0.60 -0.10 13 1 -0.04 -0.03 0.08 0.01 0.06 0.07 -0.14 -0.34 -0.14 14 1 -0.04 0.01 -0.01 0.08 -0.06 -0.09 -0.43 0.28 0.37 15 6 -0.02 -0.03 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 16 1 -0.02 0.29 -0.38 -0.28 -0.09 0.06 -0.09 -0.04 0.04 17 1 0.13 0.48 0.16 0.27 0.16 -0.01 0.08 0.03 -0.01 18 1 0.20 -0.22 0.11 0.04 0.11 0.43 0.00 0.05 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 1 -0.01 0.01 -0.01 -0.02 0.03 -0.03 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1505.9530 1516.9494 3011.3442 Red. masses -- 1.0611 1.0600 1.0452 Frc consts -- 1.4178 1.4371 5.5843 IR Inten -- 3.4336 7.6898 22.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 0.56 0.02 -0.15 -0.14 0.22 0.08 0.00 0.00 0.00 3 1 -0.11 -0.13 -0.45 -0.13 -0.28 0.30 0.00 0.00 0.00 4 1 0.17 0.01 0.33 0.28 -0.26 0.01 0.00 0.00 0.00 5 6 -0.04 -0.02 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 0.02 0.08 -0.01 0.05 0.01 -0.04 -0.02 8 1 -0.03 -0.03 0.00 -0.03 -0.08 -0.01 0.01 -0.01 0.07 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.02 -0.02 0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 12 1 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.24 0.06 0.38 13 1 0.00 0.00 0.01 0.01 0.03 0.01 0.23 -0.16 0.07 14 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.24 0.74 -0.31 15 6 0.01 -0.02 -0.02 0.02 0.01 -0.03 0.00 0.00 0.00 16 1 -0.23 0.05 -0.10 -0.31 -0.27 0.30 0.00 0.00 0.00 17 1 0.18 0.28 0.06 0.21 -0.16 -0.11 0.00 0.00 0.00 18 1 0.09 0.01 0.31 -0.12 0.29 0.35 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 -0.05 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3025.9620 3058.7962 3063.4399 Red. masses -- 1.0646 1.0349 1.0932 Frc consts -- 5.7433 5.7049 6.0446 IR Inten -- 22.6321 15.1184 18.5754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.01 0.01 -0.04 -0.03 0.03 -0.12 0.00 0.00 0.01 3 1 0.01 -0.01 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.01 -0.08 -0.07 0.05 0.01 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 -0.02 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.33 -0.18 0.00 -0.01 0.00 0.01 -0.02 -0.01 8 1 0.13 -0.10 0.90 0.01 -0.01 0.04 -0.01 0.01 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 -0.08 12 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.44 0.17 0.70 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.16 -0.09 0.03 14 1 -0.03 -0.08 0.03 0.00 -0.01 0.00 -0.13 -0.45 0.16 15 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.02 0.02 -0.46 -0.37 0.00 0.01 0.00 17 1 -0.01 0.01 -0.04 0.09 -0.18 0.52 0.00 0.00 -0.01 18 1 -0.02 -0.02 0.01 0.38 0.36 -0.14 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3067.9290 3094.0015 3136.8802 Red. masses -- 1.0387 1.0970 1.1027 Frc consts -- 5.7603 6.1875 6.3928 IR Inten -- 16.1634 13.4524 6.4548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.01 0.04 -0.07 2 1 0.17 -0.14 0.60 -0.01 0.01 -0.03 0.18 -0.13 0.58 3 1 -0.35 0.15 0.00 0.00 0.00 0.00 0.08 -0.03 -0.02 4 1 0.42 0.41 -0.26 0.01 0.01 0.00 -0.40 -0.38 0.23 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 0.01 -0.06 -0.06 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.19 0.81 0.40 0.00 0.00 0.00 8 1 0.01 -0.01 0.05 0.05 -0.05 0.36 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.02 0.01 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 16 1 0.00 -0.09 -0.08 0.00 -0.03 -0.02 0.01 -0.23 -0.17 17 1 0.02 -0.03 0.09 -0.01 0.01 -0.03 -0.07 0.13 -0.37 18 1 0.07 0.06 -0.02 -0.02 -0.02 0.01 0.07 0.06 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.6856 3145.3456 3149.3819 Red. masses -- 1.1027 1.1029 1.0974 Frc consts -- 6.4047 6.4285 6.4132 IR Inten -- 17.9996 22.8419 3.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 0.08 -0.06 0.27 0.06 -0.05 0.21 0.00 0.00 0.00 3 1 0.02 0.00 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 4 1 -0.17 -0.17 0.10 -0.14 -0.13 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 -0.01 0.05 0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 8 1 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.14 -0.04 -0.24 13 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.77 -0.50 0.22 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.13 0.06 15 6 -0.03 -0.06 -0.06 0.03 0.06 -0.05 0.00 0.00 0.00 16 1 -0.03 0.57 0.45 0.01 -0.08 -0.08 0.00 -0.01 -0.01 17 1 0.07 -0.15 0.38 0.11 -0.18 0.55 0.00 0.00 0.01 18 1 0.27 0.25 -0.11 -0.52 -0.48 0.18 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3172.8204 3734.6973 3829.6004 Red. masses -- 1.0987 1.0677 1.0682 Frc consts -- 6.5165 8.7743 9.2300 IR Inten -- 10.9390 72.1696 41.2034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.04 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.83 -0.39 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.21 0.22 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.59 0.62 0.52 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 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 21 1 -0.01 0.00 0.00 0.85 0.34 -0.41 0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 959.118911866.993041965.12877 X 0.99859 0.00938 0.05216 Y -0.01828 0.98478 0.17286 Z -0.04975 -0.17357 0.98356 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09031 0.04639 0.04408 Rotational constants (GHZ): 1.88167 0.96666 0.91838 1 imaginary frequencies ignored. Zero-point vibrational energy 498309.6 (Joules/Mol) 119.09885 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.19 101.47 141.29 177.85 214.88 (Kelvin) 282.37 298.58 332.38 364.11 385.87 390.21 444.30 497.54 546.02 594.26 628.22 707.81 749.18 783.76 885.54 1109.94 1189.23 1279.36 1294.63 1373.33 1388.52 1430.40 1457.94 1465.06 1493.40 1646.51 1727.06 1789.10 1845.77 1854.09 1908.86 1951.45 1987.01 2015.72 2030.45 2037.39 2063.35 2114.98 2129.68 2138.94 2144.82 2148.45 2166.73 2182.55 4332.65 4353.68 4400.92 4407.60 4414.06 4451.57 4513.27 4517.30 4525.45 4531.25 4564.98 5373.39 5509.93 Zero-point correction= 0.189796 (Hartree/Particle) Thermal correction to Energy= 0.202470 Thermal correction to Enthalpy= 0.203414 Thermal correction to Gibbs Free Energy= 0.151048 Sum of electronic and zero-point Energies= -536.975810 Sum of electronic and thermal Energies= -536.963136 Sum of electronic and thermal Enthalpies= -536.962192 Sum of electronic and thermal Free Energies= -537.014558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.052 45.443 110.213 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.644 Vibrational 125.274 39.481 38.283 Vibration 1 0.596 1.976 4.627 Vibration 2 0.598 1.968 4.139 Vibration 3 0.604 1.950 3.490 Vibration 4 0.610 1.929 3.043 Vibration 5 0.618 1.903 2.680 Vibration 6 0.636 1.845 2.168 Vibration 7 0.641 1.829 2.065 Vibration 8 0.653 1.794 1.871 Vibration 9 0.664 1.758 1.709 Vibration 10 0.673 1.732 1.608 Vibration 11 0.675 1.726 1.588 Vibration 12 0.698 1.657 1.369 Vibration 13 0.724 1.584 1.185 Vibration 14 0.750 1.514 1.041 Vibration 15 0.777 1.442 0.916 Vibration 16 0.797 1.390 0.837 Vibration 17 0.848 1.268 0.679 Vibration 18 0.876 1.204 0.608 Vibration 19 0.900 1.151 0.555 Vibration 20 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.333266D-69 -69.477209 -159.977186 Total V=0 0.664888D+18 17.822749 41.038395 Vib (Bot) 0.346834D-83 -83.459879 -192.173473 Vib (Bot) 1 0.375376D+01 0.574467 1.322758 Vib (Bot) 2 0.292404D+01 0.465983 1.072966 Vib (Bot) 3 0.209065D+01 0.320282 0.737476 Vib (Bot) 4 0.165185D+01 0.217971 0.501896 Vib (Bot) 5 0.135792D+01 0.132873 0.305951 Vib (Bot) 6 0.101744D+01 0.007507 0.017286 Vib (Bot) 7 0.958021D+00 -0.018625 -0.042886 Vib (Bot) 8 0.852194D+00 -0.069462 -0.159941 Vib (Bot) 9 0.770091D+00 -0.113458 -0.261247 Vib (Bot) 10 0.721266D+00 -0.141905 -0.326747 Vib (Bot) 11 0.712153D+00 -0.147427 -0.339463 Vib (Bot) 12 0.612766D+00 -0.212705 -0.489772 Vib (Bot) 13 0.534975D+00 -0.271667 -0.625536 Vib (Bot) 14 0.476592D+00 -0.321854 -0.741095 Vib (Bot) 15 0.427376D+00 -0.369190 -0.850091 Vib (Bot) 16 0.396978D+00 -0.401234 -0.923875 Vib (Bot) 17 0.336461D+00 -0.473066 -1.089274 Vib (Bot) 18 0.309792D+00 -0.508930 -1.171855 Vib (Bot) 19 0.289539D+00 -0.538292 -1.239464 Vib (Bot) 20 0.238735D+00 -0.622084 -1.432402 Vib (V=0) 0.691956D+04 3.840079 8.842108 Vib (V=0) 1 0.428691D+01 0.632145 1.455567 Vib (V=0) 2 0.346648D+01 0.539889 1.243140 Vib (V=0) 3 0.264961D+01 0.423182 0.974412 Vib (V=0) 4 0.222587D+01 0.347499 0.800146 Vib (V=0) 5 0.194704D+01 0.289376 0.666312 Vib (V=0) 6 0.163366D+01 0.213161 0.490821 Vib (V=0) 7 0.158065D+01 0.198836 0.457836 Vib (V=0) 8 0.148805D+01 0.172616 0.397464 Vib (V=0) 9 0.141817D+01 0.151729 0.349369 Vib (V=0) 10 0.137762D+01 0.139131 0.320361 Vib (V=0) 11 0.137015D+01 0.136768 0.314920 Vib (V=0) 12 0.129087D+01 0.110884 0.255320 Vib (V=0) 13 0.123226D+01 0.090701 0.208846 Vib (V=0) 14 0.119075D+01 0.075822 0.174586 Vib (V=0) 15 0.115776D+01 0.063619 0.146488 Vib (V=0) 16 0.113843D+01 0.056306 0.129649 Vib (V=0) 17 0.110267D+01 0.042444 0.097731 Vib (V=0) 18 0.108819D+01 0.036706 0.084519 Vib (V=0) 19 0.107778D+01 0.032531 0.074906 Vib (V=0) 20 0.105407D+01 0.022870 0.052659 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.671505D+06 5.827049 13.417277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001730 0.000000195 -0.000000025 2 1 0.000003556 -0.000000109 0.000003876 3 1 -0.000004539 0.000001013 0.000000664 4 1 0.000003059 0.000001845 -0.000003358 5 6 0.000004334 0.000004539 -0.000006267 6 6 -0.000006693 -0.000000146 0.000007099 7 1 0.000003573 -0.000002775 -0.000001250 8 1 0.000001206 0.000000036 0.000003958 9 6 0.000025458 -0.000022207 -0.000029652 10 1 -0.000010962 -0.000006728 -0.000007405 11 6 -0.000004973 0.000005104 0.000008930 12 1 -0.000000382 -0.000002547 -0.000003758 13 1 -0.000001727 0.000000554 0.000001378 14 1 -0.000000400 -0.000005724 0.000002079 15 6 -0.000005423 0.000002280 0.000001876 16 1 0.000000027 -0.000002568 -0.000004493 17 1 0.000000359 -0.000000559 0.000001389 18 1 0.000002009 0.000002647 -0.000003409 19 8 -0.000014162 0.000009321 -0.000005281 20 8 0.000022079 -0.000006854 0.000008198 21 1 0.000009937 -0.000003018 0.000001914 22 8 -0.004760378 0.010282513 -0.006558058 23 8 0.004735772 -0.010256811 0.006581597 ------------------------------------------------------------------- Cartesian Forces: Max 0.010282513 RMS 0.002227465 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013080841 RMS 0.001276570 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 --- 0.00044 0.00122 0.00271 0.00290 0.00538 Eigenvalues --- 0.00844 0.01223 0.01592 0.02759 0.04119 Eigenvalues --- 0.04203 0.04218 0.04355 0.04459 0.04559 Eigenvalues --- 0.04688 0.05438 0.05633 0.05692 0.06848 Eigenvalues --- 0.07740 0.08255 0.11680 0.12048 0.12226 Eigenvalues --- 0.12647 0.13148 0.13381 0.13759 0.14419 Eigenvalues --- 0.15012 0.15365 0.17188 0.18559 0.18591 Eigenvalues --- 0.19175 0.21662 0.21942 0.24185 0.26904 Eigenvalues --- 0.27169 0.28690 0.29331 0.31410 0.32603 Eigenvalues --- 0.32689 0.33103 0.33856 0.33916 0.34167 Eigenvalues --- 0.34269 0.34380 0.34511 0.34863 0.35039 Eigenvalues --- 0.35291 0.35628 0.41091 0.44244 0.50089 Eigenvalues --- 0.52623 0.589001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 78.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018425 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 -0.00001 0.00000 -0.00002 -0.00002 2.05945 R2 2.05186 0.00000 0.00000 -0.00001 -0.00001 2.05185 R3 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05854 R4 2.87733 0.00000 0.00000 -0.00002 -0.00002 2.87731 R5 2.92808 0.00000 0.00000 -0.00003 -0.00003 2.92805 R6 2.88132 0.00000 0.00000 0.00002 0.00002 2.88133 R7 2.71559 0.00000 0.00000 0.00000 0.00000 2.71559 R8 2.06248 0.00000 0.00000 -0.00001 -0.00001 2.06247 R9 2.06956 0.00000 0.00000 -0.00001 -0.00001 2.06955 R10 2.81860 0.00000 0.00000 0.00003 0.00003 2.81863 R11 2.81484 0.00000 0.00000 0.00001 0.00001 2.81485 R12 2.50468 -0.00004 0.00000 -0.00012 -0.00012 2.50456 R13 1.81895 -0.00001 0.00000 -0.00003 -0.00003 1.81892 R14 2.06610 0.00000 0.00000 -0.00002 -0.00002 2.06608 R15 2.05535 0.00000 0.00000 0.00000 0.00000 2.05534 R16 2.07064 0.00000 0.00000 -0.00002 -0.00002 2.07063 R17 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05908 R18 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05855 R19 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R20 2.69423 0.00002 0.00000 0.00007 0.00007 2.69430 R21 1.83032 -0.00001 0.00000 -0.00001 -0.00001 1.83031 R22 2.82397 0.01308 0.00000 0.00000 0.00000 2.82397 A1 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A2 1.89600 0.00000 0.00000 0.00001 0.00001 1.89602 A3 1.90705 0.00000 0.00000 0.00001 0.00001 1.90706 A4 1.90177 0.00000 0.00000 -0.00003 -0.00003 1.90174 A5 1.96843 0.00000 0.00000 0.00000 0.00000 1.96843 A6 1.91535 0.00000 0.00000 0.00001 0.00001 1.91536 A7 1.96901 0.00000 0.00000 0.00003 0.00003 1.96904 A8 1.92404 0.00000 0.00000 -0.00001 -0.00001 1.92403 A9 1.94152 0.00000 0.00000 -0.00003 -0.00003 1.94148 A10 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A11 1.94572 0.00000 0.00000 0.00001 0.00001 1.94573 A12 1.77278 0.00000 0.00000 -0.00001 -0.00001 1.77277 A13 1.88248 0.00000 0.00000 0.00001 0.00001 1.88249 A14 1.85797 0.00000 0.00000 -0.00002 -0.00002 1.85795 A15 2.05389 0.00001 0.00000 0.00005 0.00005 2.05394 A16 1.86661 0.00000 0.00000 -0.00001 -0.00001 1.86659 A17 1.88402 -0.00001 0.00000 -0.00003 -0.00003 1.88399 A18 1.91076 0.00000 0.00000 -0.00001 -0.00001 1.91075 A19 2.14111 -0.00001 0.00000 -0.00010 -0.00010 2.14101 A20 2.05023 0.00001 0.00000 0.00005 0.00005 2.05028 A21 2.09154 0.00001 0.00000 0.00006 0.00006 2.09159 A22 1.94744 0.00000 0.00000 -0.00004 -0.00004 1.94740 A23 1.92797 0.00000 0.00000 0.00001 0.00001 1.92798 A24 1.93652 0.00000 0.00000 0.00000 0.00000 1.93651 A25 1.90650 0.00000 0.00000 0.00002 0.00002 1.90652 A26 1.85604 0.00000 0.00000 0.00003 0.00003 1.85608 A27 1.88703 0.00000 0.00000 -0.00002 -0.00002 1.88700 A28 1.93253 0.00000 0.00000 0.00001 0.00001 1.93254 A29 1.91303 0.00000 0.00000 0.00000 0.00000 1.91302 A30 1.92837 0.00000 0.00000 0.00000 0.00000 1.92836 A31 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A32 1.89752 0.00000 0.00000 0.00001 0.00001 1.89753 A33 1.89756 0.00000 0.00000 -0.00001 -0.00001 1.89755 A34 1.93375 0.00000 0.00000 -0.00001 -0.00001 1.93374 A35 1.76933 0.00000 0.00000 -0.00005 -0.00005 1.76928 A36 1.94703 0.00000 0.00000 0.00005 0.00005 1.94708 A37 1.74782 0.00001 0.00000 0.00007 0.00007 1.74790 D1 -1.13990 0.00000 0.00000 0.00033 0.00033 -1.13958 D2 0.98900 0.00000 0.00000 0.00034 0.00034 0.98935 D3 2.94172 0.00000 0.00000 0.00031 0.00031 2.94203 D4 0.94234 0.00000 0.00000 0.00034 0.00034 0.94268 D5 3.07125 0.00000 0.00000 0.00035 0.00035 3.07160 D6 -1.25921 0.00000 0.00000 0.00032 0.00032 -1.25889 D7 3.06609 0.00000 0.00000 0.00030 0.00030 3.06639 D8 -1.08819 0.00000 0.00000 0.00032 0.00032 -1.08787 D9 0.86453 0.00000 0.00000 0.00029 0.00029 0.86481 D10 2.92089 0.00000 0.00000 0.00015 0.00015 2.92104 D11 0.92270 0.00000 0.00000 0.00017 0.00017 0.92287 D12 -1.22752 0.00000 0.00000 0.00016 0.00016 -1.22736 D13 0.77883 0.00000 0.00000 0.00014 0.00014 0.77897 D14 -1.21936 0.00000 0.00000 0.00016 0.00016 -1.21920 D15 2.91361 0.00000 0.00000 0.00015 0.00015 2.91376 D16 -1.16300 0.00000 0.00000 0.00014 0.00014 -1.16285 D17 3.12200 0.00000 0.00000 0.00016 0.00016 3.12216 D18 0.97178 0.00000 0.00000 0.00015 0.00015 0.97193 D19 3.01771 0.00000 0.00000 0.00011 0.00011 3.01783 D20 -1.17636 0.00000 0.00000 0.00012 0.00012 -1.17624 D21 0.91441 0.00000 0.00000 0.00010 0.00010 0.91450 D22 -1.09661 0.00000 0.00000 0.00015 0.00015 -1.09647 D23 0.99250 0.00000 0.00000 0.00015 0.00015 0.99265 D24 3.08327 0.00000 0.00000 0.00013 0.00013 3.08340 D25 0.95803 0.00000 0.00000 0.00016 0.00016 0.95819 D26 3.04715 0.00000 0.00000 0.00016 0.00016 3.04731 D27 -1.14527 0.00000 0.00000 0.00014 0.00014 -1.14513 D28 0.90759 0.00000 0.00000 0.00015 0.00015 0.90774 D29 -1.30678 0.00000 0.00000 0.00013 0.00013 -1.30665 D30 2.95464 0.00000 0.00000 0.00013 0.00013 2.95476 D31 -1.90648 0.00000 0.00000 0.00009 0.00009 -1.90639 D32 1.26164 0.00000 0.00000 -0.00017 -0.00017 1.26146 D33 0.22751 0.00000 0.00000 0.00012 0.00012 0.22763 D34 -2.88756 0.00000 0.00000 -0.00014 -0.00014 -2.88770 D35 2.25344 0.00000 0.00000 0.00008 0.00008 2.25352 D36 -0.86163 0.00000 0.00000 -0.00018 -0.00018 -0.86181 D37 0.71622 0.00000 0.00000 -0.00046 -0.00046 0.71576 D38 2.84059 0.00000 0.00000 -0.00045 -0.00045 2.84013 D39 -1.35011 0.00000 0.00000 -0.00047 -0.00047 -1.35058 D40 -2.45250 0.00000 0.00000 -0.00019 -0.00019 -2.45269 D41 -0.32813 0.00000 0.00000 -0.00018 -0.00018 -0.32832 D42 1.76436 0.00000 0.00000 -0.00021 -0.00021 1.76415 D43 -2.14285 0.00000 0.00000 0.00006 0.00006 -2.14280 D44 1.02447 0.00000 0.00000 -0.00019 -0.00019 1.02428 D45 1.99264 0.00000 0.00000 0.00022 0.00022 1.99285 D46 1.12218 0.00000 0.00000 -0.00028 -0.00028 1.12190 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-8.160985D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5495 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5247 -DE/DX = 0.0 ! ! R7 R(5,19) 1.437 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4915 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4895 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3254 -DE/DX = 0.0 ! ! R13 R(10,20) 0.9625 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0933 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0876 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0957 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0888 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4257 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9686 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4944 -DE/DX = 0.0131 ! ! A1 A(2,1,3) 107.3505 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6331 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2659 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9632 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.7827 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.816 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.2392 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.2407 -DE/DX = 0.0 ! ! A10 A(6,5,15) 108.8965 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.4814 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.5726 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.858 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.4538 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.6792 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9486 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9462 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4785 -DE/DX = 0.0 ! ! A19 A(6,9,11) 122.6767 -DE/DX = 0.0 ! ! A20 A(6,9,22) 117.4697 -DE/DX = 0.0 ! ! A21 A(11,9,22) 119.8363 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5801 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.4645 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.9542 -DE/DX = 0.0 ! ! A25 A(12,11,13) 109.2341 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.3434 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.1186 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.7257 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.6083 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.4872 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5255 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.72 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7224 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.7955 -DE/DX = 0.0 ! ! A35 A(10,20,19) 101.375 -DE/DX = 0.0 ! ! A36 A(9,22,23) 111.5569 -DE/DX = 0.0 ! ! A37 A(21,23,22) 100.1429 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.3117 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 56.6656 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 168.5483 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.9924 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 175.9697 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -72.1476 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.6738 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -62.3489 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 49.5338 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 167.3545 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 52.8667 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -70.3318 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 44.6238 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -69.864 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 166.9375 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -66.6347 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 178.8775 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 55.679 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 172.9021 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.4004 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.3917 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.8313 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.8663 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6584 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.8911 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.5886 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.6193 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 52.0011 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -74.8729 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.2882 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -109.233 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 72.2865 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 13.0356 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -165.4449 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 129.1127 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -49.3678 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 41.0363 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 162.7536 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -77.3557 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -140.5179 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -18.8006 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 101.0901 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -122.7765 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 58.6979 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 114.1696 -DE/DX = 0.0 ! ! 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GARBAGE IN, GARBAGE OUT Job cpu time: 4 days 23 hours 26 minutes 22.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 00:04:26 2017.