Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254802/Gau-17619.inp" -scrdir="/scratch/8254802/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17624. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p030.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.78316 0.14656 2.04976 6 -1.21239 -0.69182 1.49314 1 -0.67563 -1.60411 1.77659 1 -2.25941 -0.79652 1.78953 6 -1.10632 -0.48314 -0.01735 6 0.33384 -0.40484 -0.55198 1 0.29755 -0.09261 -1.60406 1 0.72723 -1.42741 -0.53502 6 1.35024 0.47739 0.19318 1 1.3332 0.26465 1.26915 6 1.20762 1.97876 -0.04354 1 0.23473 2.32658 0.31392 1 1.27614 2.21166 -1.11222 1 1.99713 2.52193 0.4854 6 -1.91052 -1.52893 -0.79244 1 -1.54186 -2.53256 -0.5536 1 -1.81728 -1.3738 -1.87289 1 -2.96808 -1.47301 -0.51907 8 -1.68728 0.86118 -0.35329 8 -2.93829 1.00644 0.04328 8 2.68087 0.18194 -0.26978 8 3.02283 -1.14867 0.24433 1 3.57959 -1.46289 -0.48989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0932 estimate D2E/DX2 ! ! R4 R(2,5) 1.5285 estimate D2E/DX2 ! ! R5 R(5,6) 1.5382 estimate D2E/DX2 ! ! R6 R(5,15) 1.5301 estimate D2E/DX2 ! ! R7 R(5,19) 1.5025 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.0958 estimate D2E/DX2 ! ! R10 R(6,9) 1.5384 estimate D2E/DX2 ! ! R11 R(9,10) 1.0969 estimate D2E/DX2 ! ! R12 R(9,11) 1.5266 estimate D2E/DX2 ! ! R13 R(9,21) 1.4395 estimate D2E/DX2 ! ! R14 R(11,12) 1.0933 estimate D2E/DX2 ! ! R15 R(11,13) 1.0959 estimate D2E/DX2 ! ! R16 R(11,14) 1.0946 estimate D2E/DX2 ! ! R17 R(15,16) 1.0956 estimate D2E/DX2 ! ! R18 R(15,17) 1.0955 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.3204 estimate D2E/DX2 ! ! R21 R(21,22) 1.4669 estimate D2E/DX2 ! ! R22 R(22,23) 0.9735 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3121 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1324 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7728 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6194 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.5909 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3327 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.5441 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7648 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.437 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.5376 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.8136 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.1599 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4549 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.4547 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.6476 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9808 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8362 estimate D2E/DX2 ! ! A18 A(8,6,9) 106.8864 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7097 estimate D2E/DX2 ! ! A20 A(6,9,11) 115.2879 estimate D2E/DX2 ! ! A21 A(6,9,21) 109.7084 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.9612 estimate D2E/DX2 ! ! A23 A(10,9,21) 106.8591 estimate D2E/DX2 ! ! A24 A(11,9,21) 103.7885 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2011 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7549 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2255 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.8702 estimate D2E/DX2 ! ! A29 A(12,11,14) 109.0258 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.7034 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8058 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9821 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.282 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4271 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5258 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7575 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4299 estimate D2E/DX2 ! ! A38 A(9,21,22) 106.795 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.3098 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 62.9944 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -170.3075 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -52.4045 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -57.0899 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 69.6082 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -172.4888 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -176.6478 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -49.9497 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 67.9533 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -170.8482 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 74.3426 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -46.087 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 61.824 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -52.9853 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -173.4149 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -52.7937 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -167.6029 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 71.9675 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.5519 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -179.416 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.994 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 69.2928 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -50.5714 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -171.1613 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -178.2168 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 61.919 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.6709 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -57.0627 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -179.2627 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 63.7351 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 49.3376 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -76.272 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 167.0332 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.9127 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 48.3031 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -68.3917 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.8709 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 163.5195 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 46.8247 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 62.2857 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.9962 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -177.3329 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -63.7085 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 177.0096 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 56.6729 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -177.7153 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.0028 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -57.334 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -70.9707 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 49.0996 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 165.3102 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 146.8174 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.783155 0.146561 2.049765 2 6 0 -1.212390 -0.691821 1.493136 3 1 0 -0.675634 -1.604105 1.776594 4 1 0 -2.259414 -0.796523 1.789531 5 6 0 -1.106317 -0.483139 -0.017353 6 6 0 0.333835 -0.404842 -0.551978 7 1 0 0.297549 -0.092608 -1.604060 8 1 0 0.727233 -1.427414 -0.535024 9 6 0 1.350238 0.477389 0.193182 10 1 0 1.333196 0.264650 1.269148 11 6 0 1.207621 1.978762 -0.043536 12 1 0 0.234727 2.326577 0.313920 13 1 0 1.276140 2.211657 -1.112220 14 1 0 1.997125 2.521925 0.485395 15 6 0 -1.910523 -1.528934 -0.792439 16 1 0 -1.541856 -2.532565 -0.553599 17 1 0 -1.817279 -1.373801 -1.872889 18 1 0 -2.968079 -1.473007 -0.519067 19 8 0 -1.687276 0.861178 -0.353286 20 8 0 -2.938290 1.006440 0.043279 21 8 0 2.680870 0.181937 -0.269779 22 8 0 3.022831 -1.148673 0.244327 23 1 0 3.579586 -1.462889 -0.489889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094058 0.000000 3 H 1.775110 1.095773 0.000000 4 H 1.771008 1.093193 1.777840 0.000000 5 C 2.184933 1.528521 2.158772 2.166258 0.000000 6 C 2.884576 2.579857 2.807046 3.515824 1.538178 7 H 3.817795 3.497370 3.828907 4.306973 2.154296 8 H 3.382278 2.901149 2.709766 3.836879 2.126392 9 C 2.847405 3.102256 3.308167 4.147381 2.646054 10 H 2.258816 2.728556 2.790187 3.782028 2.857533 11 C 3.420827 3.917886 4.438069 4.804443 3.378750 12 H 2.966768 3.549003 4.291670 4.260507 3.130918 13 H 4.301566 4.627186 5.168627 5.474436 3.759888 14 H 3.977382 4.652386 5.082810 5.552566 4.349082 15 C 3.486598 2.532193 2.851409 2.706422 1.530096 16 H 3.811935 2.772366 2.653710 3.003163 2.162730 17 H 4.332220 3.487279 3.830812 3.733906 2.177558 18 H 3.741095 2.782383 3.246929 2.507880 2.167421 19 O 2.665102 2.458983 3.411368 2.768931 1.502515 20 O 3.067570 2.822217 3.865092 2.600182 2.361916 21 O 4.169053 4.362201 4.317836 5.441006 3.853418 22 O 4.407127 4.439069 4.029132 5.514869 4.190618 23 H 5.298460 5.243088 4.823255 6.303469 4.810498 6 7 8 9 10 6 C 0.000000 7 H 1.098036 0.000000 8 H 1.095766 1.763285 0.000000 9 C 1.538399 2.159428 2.132298 0.000000 10 H 2.182531 3.074983 2.546627 1.096928 0.000000 11 C 2.589128 2.748461 3.474819 1.526596 2.162658 12 H 2.867098 3.087888 3.880170 2.162970 2.524012 13 H 2.836878 2.551310 3.725224 2.171923 3.076525 14 H 3.522590 3.753687 4.272138 2.164250 2.479992 15 C 2.521616 2.756328 2.652230 3.953396 4.241320 16 H 2.836446 3.231141 2.523979 4.240485 4.405989 17 H 2.703882 2.487212 2.875291 4.210548 4.741562 18 H 3.470547 3.707700 3.695628 4.791576 4.971733 19 O 2.393152 2.532523 3.331747 3.110050 3.480142 20 O 3.612873 3.793717 4.437808 4.323637 4.505397 21 O 2.435676 2.745159 2.545007 1.439516 2.047282 22 O 2.901394 3.458174 2.440257 2.333294 2.429528 23 H 3.414413 3.727038 2.852931 3.033357 3.335397 11 12 13 14 15 11 C 0.000000 12 H 1.093285 0.000000 13 H 1.095911 1.769639 0.000000 14 H 1.094582 1.781463 1.780017 0.000000 15 C 4.752642 4.548746 4.924338 5.771658 0.000000 16 H 5.307717 5.245960 5.546242 6.257137 1.095552 17 H 4.871984 4.762947 4.796183 5.940359 1.095506 18 H 5.438503 5.038717 5.651723 6.451486 1.093748 19 O 3.118552 2.507320 3.343891 4.127503 2.440354 20 O 4.259287 3.447324 4.533117 5.181745 2.860568 21 O 2.334572 3.305117 2.608206 2.552124 4.927590 22 O 3.627493 4.455977 4.022806 3.818832 5.055439 23 H 4.203619 5.118031 4.381261 4.397056 5.498836 16 17 18 19 20 16 H 0.000000 17 H 1.777391 0.000000 18 H 1.777067 1.779611 0.000000 19 O 3.402758 2.705776 2.667651 0.000000 20 O 3.851084 3.254829 2.542593 1.320379 0.000000 21 O 5.027971 5.022313 5.891656 4.421430 5.687950 22 O 4.836136 5.287717 6.048055 5.155749 6.341916 23 H 5.232345 5.571964 6.547738 5.758453 6.990319 21 22 23 21 O 0.000000 22 O 1.466890 0.000000 23 H 1.887218 0.973540 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.783155 0.146561 2.049765 2 6 0 -1.212390 -0.691821 1.493136 3 1 0 -0.675634 -1.604105 1.776594 4 1 0 -2.259414 -0.796523 1.789531 5 6 0 -1.106317 -0.483139 -0.017353 6 6 0 0.333835 -0.404842 -0.551978 7 1 0 0.297549 -0.092608 -1.604060 8 1 0 0.727233 -1.427414 -0.535024 9 6 0 1.350238 0.477389 0.193182 10 1 0 1.333196 0.264650 1.269148 11 6 0 1.207621 1.978762 -0.043536 12 1 0 0.234727 2.326577 0.313920 13 1 0 1.276140 2.211657 -1.112220 14 1 0 1.997125 2.521925 0.485395 15 6 0 -1.910523 -1.528934 -0.792439 16 1 0 -1.541856 -2.532565 -0.553599 17 1 0 -1.817279 -1.373801 -1.872889 18 1 0 -2.968079 -1.473007 -0.519067 19 8 0 -1.687276 0.861178 -0.353286 20 8 0 -2.938290 1.006440 0.043279 21 8 0 2.680870 0.181937 -0.269779 22 8 0 3.022831 -1.148673 0.244327 23 1 0 3.579586 -1.462889 -0.489889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1427499 0.7569664 0.6510087 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 593.0186982057 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 = 593.0031340593 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.87D-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) = -537.181852048 A.U. after 20 cycles NFock= 20 Conv=0.33D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36682 -19.32203 -19.31757 -19.31597 -10.37284 Alpha occ. eigenvalues -- -10.35297 -10.29911 -10.29194 -10.29113 -10.28310 Alpha occ. eigenvalues -- -1.28803 -1.22160 -1.02756 -0.99115 -0.89089 Alpha occ. eigenvalues -- -0.85712 -0.80843 -0.79878 -0.70046 -0.66667 Alpha occ. eigenvalues -- -0.62978 -0.60167 -0.59559 -0.58840 -0.56935 Alpha occ. eigenvalues -- -0.54591 -0.53061 -0.51980 -0.50349 -0.48918 Alpha occ. eigenvalues -- -0.48219 -0.47390 -0.47039 -0.45681 -0.44630 Alpha occ. eigenvalues -- -0.43778 -0.42983 -0.41672 -0.36585 -0.36453 Alpha occ. eigenvalues -- -0.34504 Alpha virt. eigenvalues -- 0.02712 0.03588 0.03675 0.03925 0.05194 Alpha virt. eigenvalues -- 0.05434 0.05485 0.05950 0.06605 0.07390 Alpha virt. eigenvalues -- 0.07787 0.07931 0.08520 0.08906 0.10127 Alpha virt. eigenvalues -- 0.10953 0.11342 0.11628 0.11817 0.12500 Alpha virt. eigenvalues -- 0.12965 0.13096 0.13193 0.13593 0.13831 Alpha virt. eigenvalues -- 0.13909 0.15106 0.15243 0.15420 0.16239 Alpha virt. eigenvalues -- 0.16608 0.16638 0.17013 0.17705 0.18022 Alpha virt. eigenvalues -- 0.18422 0.18570 0.19464 0.19768 0.20770 Alpha virt. eigenvalues -- 0.21415 0.21674 0.21952 0.22641 0.23046 Alpha virt. eigenvalues -- 0.23277 0.23825 0.24453 0.24992 0.25420 Alpha virt. eigenvalues -- 0.25617 0.25876 0.26657 0.26984 0.27550 Alpha virt. eigenvalues -- 0.27824 0.28119 0.28577 0.29070 0.29829 Alpha virt. eigenvalues -- 0.30230 0.30576 0.31044 0.31519 0.32448 Alpha virt. eigenvalues -- 0.32915 0.33259 0.33481 0.33598 0.34352 Alpha virt. eigenvalues -- 0.34479 0.34851 0.35764 0.36216 0.36483 Alpha virt. eigenvalues -- 0.36969 0.37660 0.37861 0.38479 0.38534 Alpha virt. eigenvalues -- 0.39072 0.39511 0.39774 0.39900 0.40429 Alpha virt. eigenvalues -- 0.40590 0.41068 0.41546 0.42101 0.42264 Alpha virt. eigenvalues -- 0.42544 0.43237 0.43944 0.44101 0.44270 Alpha virt. eigenvalues -- 0.44579 0.45157 0.45354 0.46374 0.46829 Alpha virt. eigenvalues -- 0.47366 0.47797 0.47943 0.48795 0.49393 Alpha virt. eigenvalues -- 0.50313 0.50671 0.51160 0.51360 0.51942 Alpha virt. eigenvalues -- 0.52020 0.52684 0.53071 0.53344 0.53903 Alpha virt. eigenvalues -- 0.54182 0.54716 0.55172 0.56129 0.56515 Alpha virt. eigenvalues -- 0.57102 0.57362 0.57788 0.58913 0.59288 Alpha virt. eigenvalues -- 0.59383 0.60372 0.60769 0.61166 0.61804 Alpha virt. eigenvalues -- 0.62740 0.63102 0.63746 0.64312 0.65062 Alpha virt. eigenvalues -- 0.65348 0.66468 0.66774 0.67182 0.67815 Alpha virt. eigenvalues -- 0.68485 0.69249 0.69895 0.70743 0.71120 Alpha virt. eigenvalues -- 0.72015 0.72071 0.72818 0.73577 0.73954 Alpha virt. eigenvalues -- 0.74717 0.75071 0.76062 0.76554 0.76912 Alpha virt. eigenvalues -- 0.77929 0.78589 0.79558 0.79846 0.80450 Alpha virt. eigenvalues -- 0.80890 0.82263 0.82431 0.82683 0.83118 Alpha virt. eigenvalues -- 0.83407 0.83882 0.84202 0.85267 0.85456 Alpha virt. eigenvalues -- 0.86387 0.86917 0.87288 0.88395 0.88930 Alpha virt. eigenvalues -- 0.89259 0.89672 0.90097 0.90813 0.91054 Alpha virt. eigenvalues -- 0.91807 0.92045 0.92702 0.92994 0.93354 Alpha virt. eigenvalues -- 0.93878 0.94328 0.94853 0.95611 0.95753 Alpha virt. eigenvalues -- 0.96012 0.96899 0.97657 0.98805 0.99233 Alpha virt. eigenvalues -- 0.99345 0.99858 1.00197 1.00976 1.01374 Alpha virt. eigenvalues -- 1.02345 1.02634 1.03487 1.03724 1.04248 Alpha virt. eigenvalues -- 1.05274 1.05974 1.06681 1.07431 1.07635 Alpha virt. eigenvalues -- 1.08462 1.08681 1.09435 1.09961 1.10183 Alpha virt. eigenvalues -- 1.10883 1.11599 1.12071 1.12462 1.13256 Alpha virt. eigenvalues -- 1.14316 1.14660 1.15010 1.15820 1.16670 Alpha virt. eigenvalues -- 1.17766 1.18525 1.18832 1.19417 1.20116 Alpha virt. eigenvalues -- 1.21118 1.22053 1.22792 1.23278 1.24124 Alpha virt. eigenvalues -- 1.24647 1.26259 1.26421 1.27334 1.28052 Alpha virt. eigenvalues -- 1.28831 1.29820 1.30144 1.30579 1.31591 Alpha virt. eigenvalues -- 1.32188 1.33128 1.33315 1.33710 1.34007 Alpha virt. eigenvalues -- 1.35930 1.36510 1.36836 1.37538 1.37923 Alpha virt. eigenvalues -- 1.38970 1.40140 1.40609 1.40787 1.41119 Alpha virt. eigenvalues -- 1.43377 1.43770 1.43836 1.44974 1.45581 Alpha virt. eigenvalues -- 1.46369 1.47172 1.47420 1.47708 1.48319 Alpha virt. eigenvalues -- 1.48865 1.49526 1.49997 1.51459 1.51963 Alpha virt. eigenvalues -- 1.53108 1.53575 1.54146 1.54733 1.55320 Alpha virt. eigenvalues -- 1.56503 1.56779 1.57701 1.58356 1.59180 Alpha virt. eigenvalues -- 1.59889 1.60621 1.60804 1.61234 1.61606 Alpha virt. eigenvalues -- 1.62038 1.63157 1.63902 1.64428 1.64791 Alpha virt. eigenvalues -- 1.65988 1.66359 1.66932 1.67613 1.68109 Alpha virt. eigenvalues -- 1.68501 1.69108 1.70163 1.70503 1.71102 Alpha virt. eigenvalues -- 1.71564 1.72958 1.73544 1.74225 1.74711 Alpha virt. eigenvalues -- 1.75198 1.76564 1.77236 1.77443 1.78209 Alpha virt. eigenvalues -- 1.78606 1.79178 1.79724 1.80804 1.82148 Alpha virt. eigenvalues -- 1.82745 1.83360 1.83516 1.84519 1.84892 Alpha virt. eigenvalues -- 1.86149 1.87832 1.87968 1.88545 1.88949 Alpha virt. eigenvalues -- 1.89692 1.91022 1.91876 1.92555 1.93581 Alpha virt. eigenvalues -- 1.93763 1.94768 1.95400 1.96150 1.97735 Alpha virt. eigenvalues -- 1.99698 2.00081 2.00682 2.01274 2.02343 Alpha virt. eigenvalues -- 2.02909 2.03681 2.04009 2.05633 2.06300 Alpha virt. eigenvalues -- 2.07132 2.07599 2.08881 2.09175 2.09834 Alpha virt. eigenvalues -- 2.12420 2.12593 2.13126 2.13962 2.14884 Alpha virt. eigenvalues -- 2.16866 2.17332 2.17898 2.18312 2.18951 Alpha virt. eigenvalues -- 2.19512 2.21227 2.21699 2.22892 2.24412 Alpha virt. eigenvalues -- 2.25197 2.25588 2.26647 2.27052 2.27685 Alpha virt. eigenvalues -- 2.28750 2.30017 2.30177 2.30717 2.31863 Alpha virt. eigenvalues -- 2.32381 2.33755 2.35239 2.35581 2.36814 Alpha virt. eigenvalues -- 2.38234 2.38632 2.39342 2.40946 2.42046 Alpha virt. eigenvalues -- 2.42829 2.43778 2.45032 2.45825 2.48453 Alpha virt. eigenvalues -- 2.51199 2.52104 2.53184 2.55027 2.55976 Alpha virt. eigenvalues -- 2.57939 2.59664 2.60495 2.60784 2.61855 Alpha virt. eigenvalues -- 2.63152 2.65184 2.66471 2.67780 2.68651 Alpha virt. eigenvalues -- 2.69559 2.72385 2.73508 2.74730 2.75664 Alpha virt. eigenvalues -- 2.76159 2.79779 2.82053 2.82325 2.86048 Alpha virt. eigenvalues -- 2.87264 2.89121 2.93108 2.94629 2.95412 Alpha virt. eigenvalues -- 2.96411 2.98228 2.99024 3.02017 3.04069 Alpha virt. eigenvalues -- 3.04757 3.06354 3.09624 3.11512 3.13754 Alpha virt. eigenvalues -- 3.15809 3.16962 3.20739 3.23092 3.24078 Alpha virt. eigenvalues -- 3.26136 3.27441 3.28593 3.29045 3.30606 Alpha virt. eigenvalues -- 3.32283 3.33657 3.34515 3.35242 3.36558 Alpha virt. eigenvalues -- 3.37031 3.38189 3.39251 3.41091 3.42839 Alpha virt. eigenvalues -- 3.43373 3.46070 3.47431 3.47754 3.48559 Alpha virt. eigenvalues -- 3.50206 3.51310 3.52944 3.54032 3.56038 Alpha virt. eigenvalues -- 3.56587 3.57097 3.58292 3.58776 3.59746 Alpha virt. eigenvalues -- 3.60211 3.61538 3.62579 3.63227 3.65118 Alpha virt. eigenvalues -- 3.66038 3.67072 3.68098 3.68172 3.68585 Alpha virt. eigenvalues -- 3.70384 3.71173 3.71516 3.72447 3.74104 Alpha virt. eigenvalues -- 3.75223 3.76527 3.77306 3.77940 3.79437 Alpha virt. eigenvalues -- 3.81015 3.81668 3.82340 3.83672 3.84735 Alpha virt. eigenvalues -- 3.86128 3.86863 3.87745 3.88713 3.90172 Alpha virt. eigenvalues -- 3.91321 3.92306 3.93032 3.95171 3.95754 Alpha virt. eigenvalues -- 3.95995 3.97029 4.00173 4.01128 4.02312 Alpha virt. eigenvalues -- 4.03215 4.04260 4.05615 4.05850 4.06593 Alpha virt. eigenvalues -- 4.07506 4.09165 4.09294 4.10395 4.11677 Alpha virt. eigenvalues -- 4.12155 4.13513 4.14728 4.14976 4.16095 Alpha virt. eigenvalues -- 4.18376 4.18675 4.19816 4.22171 4.23507 Alpha virt. eigenvalues -- 4.24229 4.28103 4.28701 4.29577 4.31370 Alpha virt. eigenvalues -- 4.32579 4.33098 4.34403 4.35448 4.38659 Alpha virt. eigenvalues -- 4.39574 4.40277 4.42075 4.42540 4.43449 Alpha virt. eigenvalues -- 4.45668 4.46308 4.49121 4.50905 4.51159 Alpha virt. eigenvalues -- 4.53154 4.54128 4.54940 4.55631 4.57095 Alpha virt. eigenvalues -- 4.58136 4.59288 4.60309 4.61422 4.62305 Alpha virt. eigenvalues -- 4.63900 4.66046 4.66879 4.67695 4.68184 Alpha virt. eigenvalues -- 4.69335 4.71208 4.71998 4.72969 4.74214 Alpha virt. eigenvalues -- 4.75789 4.77639 4.78534 4.79884 4.80989 Alpha virt. eigenvalues -- 4.82275 4.84376 4.85805 4.87062 4.88608 Alpha virt. eigenvalues -- 4.88784 4.92116 4.94552 4.95400 4.97551 Alpha virt. eigenvalues -- 4.98764 5.00178 5.02578 5.03576 5.04455 Alpha virt. eigenvalues -- 5.05895 5.07998 5.08321 5.09668 5.10965 Alpha virt. eigenvalues -- 5.11990 5.13993 5.14273 5.15944 5.16550 Alpha virt. eigenvalues -- 5.18111 5.18678 5.20547 5.22136 5.23390 Alpha virt. eigenvalues -- 5.24838 5.25763 5.26952 5.27157 5.30446 Alpha virt. eigenvalues -- 5.31177 5.32463 5.33153 5.35878 5.37085 Alpha virt. eigenvalues -- 5.39422 5.41386 5.42818 5.44522 5.45400 Alpha virt. eigenvalues -- 5.47364 5.47891 5.50469 5.52398 5.55988 Alpha virt. eigenvalues -- 5.57331 5.60080 5.60465 5.65531 5.65667 Alpha virt. eigenvalues -- 5.68405 5.69811 5.77427 5.80001 5.81975 Alpha virt. eigenvalues -- 5.82940 5.84384 5.85900 5.89095 5.91025 Alpha virt. eigenvalues -- 5.94147 5.94820 5.96369 5.98415 5.99823 Alpha virt. eigenvalues -- 6.01833 6.03097 6.03635 6.07605 6.09405 Alpha virt. eigenvalues -- 6.12500 6.17086 6.26257 6.27200 6.29745 Alpha virt. eigenvalues -- 6.30541 6.31329 6.32496 6.41376 6.45186 Alpha virt. eigenvalues -- 6.48048 6.49602 6.52452 6.53470 6.58964 Alpha virt. eigenvalues -- 6.59770 6.61435 6.62497 6.65066 6.65459 Alpha virt. eigenvalues -- 6.66387 6.67958 6.69469 6.71798 6.73869 Alpha virt. eigenvalues -- 6.77047 6.79320 6.81032 6.82231 6.82717 Alpha virt. eigenvalues -- 6.83924 6.89851 6.91697 6.93129 6.96610 Alpha virt. eigenvalues -- 6.99155 7.01095 7.06459 7.08394 7.09128 Alpha virt. eigenvalues -- 7.14274 7.17730 7.18693 7.21843 7.25417 Alpha virt. eigenvalues -- 7.31087 7.35973 7.40923 7.48784 7.49848 Alpha virt. eigenvalues -- 7.52518 7.71094 7.81354 7.94537 7.97647 Alpha virt. eigenvalues -- 8.08208 8.33583 8.39148 13.52147 14.70406 Alpha virt. eigenvalues -- 15.42085 15.73074 17.38449 17.57633 17.82774 Alpha virt. eigenvalues -- 17.97207 18.56564 19.50318 Beta occ. eigenvalues -- -19.35796 -19.31757 -19.31597 -19.30511 -10.37318 Beta occ. eigenvalues -- -10.35297 -10.29912 -10.29178 -10.29092 -10.28308 Beta occ. eigenvalues -- -1.25908 -1.22160 -1.02734 -0.96933 -0.87083 Beta occ. eigenvalues -- -0.85587 -0.80742 -0.79838 -0.69765 -0.65966 Beta occ. eigenvalues -- -0.62937 -0.59653 -0.58550 -0.57223 -0.54810 Beta occ. eigenvalues -- -0.53593 -0.52593 -0.51389 -0.49600 -0.48540 Beta occ. eigenvalues -- -0.47350 -0.47008 -0.46595 -0.45273 -0.44204 Beta occ. eigenvalues -- -0.43270 -0.42409 -0.41568 -0.34722 -0.34416 Beta virt. eigenvalues -- -0.03230 0.02717 0.03614 0.03698 0.03926 Beta virt. eigenvalues -- 0.05220 0.05466 0.05486 0.05997 0.06612 Beta virt. eigenvalues -- 0.07401 0.07789 0.07960 0.08547 0.08919 Beta virt. eigenvalues -- 0.10165 0.10975 0.11377 0.11663 0.11980 Beta virt. eigenvalues -- 0.12564 0.13017 0.13157 0.13236 0.13657 Beta virt. eigenvalues -- 0.13855 0.13927 0.15139 0.15342 0.15459 Beta virt. eigenvalues -- 0.16239 0.16632 0.16743 0.17035 0.18000 Beta virt. eigenvalues -- 0.18156 0.18600 0.18604 0.19493 0.19825 Beta virt. eigenvalues -- 0.20798 0.21699 0.21911 0.22118 0.22668 Beta virt. eigenvalues -- 0.23055 0.23379 0.24008 0.24547 0.25069 Beta virt. eigenvalues -- 0.25523 0.25783 0.26061 0.26843 0.27088 Beta virt. eigenvalues -- 0.27673 0.27857 0.28143 0.28691 0.29133 Beta virt. eigenvalues -- 0.29953 0.30303 0.30614 0.31219 0.31586 Beta virt. eigenvalues -- 0.32489 0.32982 0.33327 0.33524 0.33649 Beta virt. eigenvalues -- 0.34372 0.34499 0.34869 0.35782 0.36252 Beta virt. eigenvalues -- 0.36517 0.36990 0.37703 0.37875 0.38522 Beta virt. eigenvalues -- 0.38544 0.39109 0.39530 0.39778 0.39949 Beta virt. eigenvalues -- 0.40466 0.40641 0.41082 0.41568 0.42125 Beta virt. eigenvalues -- 0.42295 0.42563 0.43276 0.44006 0.44124 Beta virt. eigenvalues -- 0.44306 0.44609 0.45205 0.45391 0.46390 Beta virt. eigenvalues -- 0.46863 0.47422 0.47830 0.47985 0.48827 Beta virt. eigenvalues -- 0.49427 0.50341 0.50734 0.51152 0.51393 Beta virt. eigenvalues -- 0.51952 0.52037 0.52689 0.53085 0.53396 Beta virt. eigenvalues -- 0.53927 0.54194 0.54751 0.55175 0.56154 Beta virt. eigenvalues -- 0.56586 0.57140 0.57394 0.57795 0.58968 Beta virt. eigenvalues -- 0.59307 0.59454 0.60392 0.60830 0.61229 Beta virt. eigenvalues -- 0.61854 0.62768 0.63112 0.63841 0.64341 Beta virt. eigenvalues -- 0.65102 0.65395 0.66499 0.66875 0.67257 Beta virt. eigenvalues -- 0.67844 0.68601 0.69278 0.69938 0.70795 Beta virt. eigenvalues -- 0.71208 0.72057 0.72101 0.72857 0.73631 Beta virt. eigenvalues -- 0.74141 0.74792 0.75122 0.76249 0.76638 Beta virt. eigenvalues -- 0.76942 0.77970 0.78633 0.79639 0.79869 Beta virt. eigenvalues -- 0.80518 0.80963 0.82463 0.82505 0.82706 Beta virt. eigenvalues -- 0.83297 0.83438 0.84083 0.84270 0.85308 Beta virt. eigenvalues -- 0.85611 0.86433 0.86988 0.87298 0.88443 Beta virt. eigenvalues -- 0.88973 0.89323 0.89739 0.90102 0.90891 Beta virt. eigenvalues -- 0.91194 0.91829 0.92103 0.92750 0.93035 Beta virt. eigenvalues -- 0.93420 0.94005 0.94356 0.94877 0.95638 Beta virt. eigenvalues -- 0.95793 0.96048 0.97111 0.97669 0.98841 Beta virt. eigenvalues -- 0.99259 0.99386 0.99932 1.00409 1.01078 Beta virt. eigenvalues -- 1.01386 1.02414 1.02679 1.03619 1.03784 Beta virt. eigenvalues -- 1.04393 1.05357 1.06021 1.06780 1.07533 Beta virt. eigenvalues -- 1.07800 1.08516 1.08734 1.09478 1.10033 Beta virt. eigenvalues -- 1.10200 1.10980 1.11654 1.12104 1.12570 Beta virt. eigenvalues -- 1.13285 1.14348 1.14691 1.15040 1.15849 Beta virt. eigenvalues -- 1.16719 1.17817 1.18556 1.18857 1.19430 Beta virt. eigenvalues -- 1.20120 1.21182 1.22080 1.22818 1.23336 Beta virt. eigenvalues -- 1.24156 1.24654 1.26312 1.26462 1.27400 Beta virt. eigenvalues -- 1.28088 1.28846 1.29844 1.30201 1.30598 Beta virt. eigenvalues -- 1.31636 1.32289 1.33179 1.33340 1.33864 Beta virt. eigenvalues -- 1.34146 1.35952 1.36531 1.36876 1.37583 Beta virt. eigenvalues -- 1.38058 1.39026 1.40168 1.40636 1.40824 Beta virt. eigenvalues -- 1.41212 1.43461 1.43860 1.43970 1.45081 Beta virt. eigenvalues -- 1.45670 1.46413 1.47230 1.47469 1.47848 Beta virt. eigenvalues -- 1.48369 1.49145 1.49593 1.50043 1.51612 Beta virt. eigenvalues -- 1.52055 1.53165 1.53667 1.54236 1.54972 Beta virt. eigenvalues -- 1.55344 1.56596 1.56826 1.57726 1.58393 Beta virt. eigenvalues -- 1.59216 1.59956 1.60664 1.60832 1.61332 Beta virt. eigenvalues -- 1.61666 1.62092 1.63213 1.63948 1.64511 Beta virt. eigenvalues -- 1.64829 1.66040 1.66417 1.67058 1.67643 Beta virt. eigenvalues -- 1.68232 1.68631 1.69173 1.70202 1.70600 Beta virt. eigenvalues -- 1.71163 1.71623 1.73055 1.73624 1.74260 Beta virt. eigenvalues -- 1.74781 1.75305 1.76585 1.77323 1.77544 Beta virt. eigenvalues -- 1.78263 1.78696 1.79231 1.79750 1.80858 Beta virt. eigenvalues -- 1.82227 1.82826 1.83434 1.83610 1.84624 Beta virt. eigenvalues -- 1.84974 1.86202 1.87948 1.88090 1.88620 Beta virt. eigenvalues -- 1.89100 1.89754 1.91142 1.92026 1.92619 Beta virt. eigenvalues -- 1.93633 1.93949 1.94843 1.95575 1.96218 Beta virt. eigenvalues -- 1.97948 1.99782 2.00217 2.00786 2.01407 Beta virt. eigenvalues -- 2.02425 2.03100 2.03828 2.04149 2.05750 Beta virt. eigenvalues -- 2.06422 2.07240 2.07635 2.09103 2.09390 Beta virt. eigenvalues -- 2.10015 2.12542 2.12804 2.13446 2.14145 Beta virt. eigenvalues -- 2.14956 2.17020 2.17649 2.18101 2.18475 Beta virt. eigenvalues -- 2.19230 2.19974 2.21595 2.22084 2.23113 Beta virt. eigenvalues -- 2.24703 2.25354 2.26415 2.27043 2.27467 Beta virt. eigenvalues -- 2.27882 2.28888 2.30360 2.30571 2.31039 Beta virt. eigenvalues -- 2.32091 2.32528 2.34098 2.35517 2.36065 Beta virt. eigenvalues -- 2.36996 2.38380 2.39054 2.39475 2.41042 Beta virt. eigenvalues -- 2.42279 2.42911 2.43915 2.45330 2.45913 Beta virt. eigenvalues -- 2.48666 2.51524 2.52435 2.53348 2.55173 Beta virt. eigenvalues -- 2.56080 2.58234 2.60022 2.60718 2.60908 Beta virt. eigenvalues -- 2.62278 2.63463 2.65391 2.66603 2.68152 Beta virt. eigenvalues -- 2.68935 2.69721 2.72639 2.73609 2.74929 Beta virt. eigenvalues -- 2.75866 2.76495 2.79969 2.82385 2.82515 Beta virt. eigenvalues -- 2.86155 2.87389 2.89410 2.93446 2.94740 Beta virt. eigenvalues -- 2.95504 2.96506 2.98466 2.99343 3.02267 Beta virt. eigenvalues -- 3.04153 3.04906 3.06564 3.09854 3.11696 Beta virt. eigenvalues -- 3.13828 3.15942 3.17150 3.20918 3.23181 Beta virt. eigenvalues -- 3.24462 3.26388 3.27809 3.28843 3.29545 Beta virt. eigenvalues -- 3.30700 3.32343 3.33756 3.34614 3.35358 Beta virt. eigenvalues -- 3.36631 3.37272 3.38474 3.39302 3.41220 Beta virt. eigenvalues -- 3.43194 3.43467 3.46252 3.47501 3.47860 Beta virt. eigenvalues -- 3.48621 3.50337 3.51374 3.53064 3.54112 Beta virt. eigenvalues -- 3.56073 3.56617 3.57178 3.58351 3.58825 Beta virt. eigenvalues -- 3.59874 3.60252 3.61583 3.62638 3.63256 Beta virt. eigenvalues -- 3.65188 3.66080 3.67173 3.68125 3.68262 Beta virt. eigenvalues -- 3.68665 3.70432 3.71221 3.71586 3.72475 Beta virt. eigenvalues -- 3.74189 3.75346 3.76550 3.77377 3.77993 Beta virt. eigenvalues -- 3.79518 3.81041 3.81689 3.82392 3.83764 Beta virt. eigenvalues -- 3.84774 3.86176 3.86927 3.87828 3.88766 Beta virt. eigenvalues -- 3.90211 3.91354 3.92335 3.93077 3.95244 Beta virt. eigenvalues -- 3.95791 3.96081 3.97113 4.00216 4.01165 Beta virt. eigenvalues -- 4.02388 4.03258 4.04319 4.05671 4.05893 Beta virt. eigenvalues -- 4.06636 4.07544 4.09206 4.09326 4.10496 Beta virt. eigenvalues -- 4.11770 4.12240 4.13613 4.14788 4.15034 Beta virt. eigenvalues -- 4.16180 4.18499 4.18762 4.19915 4.22237 Beta virt. eigenvalues -- 4.23595 4.24260 4.28284 4.28750 4.29645 Beta virt. eigenvalues -- 4.31410 4.32688 4.33464 4.34456 4.35596 Beta virt. eigenvalues -- 4.38730 4.39629 4.40319 4.42143 4.42790 Beta virt. eigenvalues -- 4.43540 4.45735 4.46666 4.49193 4.51027 Beta virt. eigenvalues -- 4.51307 4.53289 4.54231 4.55224 4.56110 Beta virt. eigenvalues -- 4.57393 4.58258 4.59502 4.60627 4.61639 Beta virt. eigenvalues -- 4.62491 4.64184 4.66263 4.67328 4.67732 Beta virt. eigenvalues -- 4.68319 4.69523 4.71506 4.72326 4.73846 Beta virt. eigenvalues -- 4.74517 4.76078 4.77907 4.78757 4.80046 Beta virt. eigenvalues -- 4.81161 4.82740 4.84519 4.85849 4.87141 Beta virt. eigenvalues -- 4.88815 4.88880 4.92578 4.94863 4.95448 Beta virt. eigenvalues -- 4.97809 4.98954 5.00234 5.02611 5.03628 Beta virt. eigenvalues -- 5.04523 5.05968 5.08094 5.08351 5.09698 Beta virt. eigenvalues -- 5.10995 5.12061 5.14042 5.14384 5.15996 Beta virt. eigenvalues -- 5.16631 5.18169 5.18765 5.20568 5.22177 Beta virt. eigenvalues -- 5.23474 5.24939 5.25837 5.27064 5.27206 Beta virt. eigenvalues -- 5.30500 5.31239 5.32509 5.33238 5.35980 Beta virt. eigenvalues -- 5.37160 5.39486 5.41409 5.42845 5.44557 Beta virt. eigenvalues -- 5.45444 5.47422 5.47963 5.50523 5.52434 Beta virt. eigenvalues -- 5.56010 5.57418 5.60121 5.60486 5.65569 Beta virt. eigenvalues -- 5.65713 5.68449 5.69840 5.78283 5.80129 Beta virt. eigenvalues -- 5.82311 5.83164 5.84396 5.86001 5.89181 Beta virt. eigenvalues -- 5.91097 5.94339 5.94944 5.96774 5.98605 Beta virt. eigenvalues -- 6.00073 6.01973 6.03576 6.04274 6.07993 Beta virt. eigenvalues -- 6.09899 6.14148 6.17227 6.26608 6.29984 Beta virt. eigenvalues -- 6.31247 6.31795 6.32306 6.36099 6.41788 Beta virt. eigenvalues -- 6.45571 6.49257 6.49663 6.53542 6.54938 Beta virt. eigenvalues -- 6.59101 6.60600 6.61975 6.63684 6.65242 Beta virt. eigenvalues -- 6.65991 6.66882 6.69878 6.70123 6.73072 Beta virt. eigenvalues -- 6.74255 6.77215 6.80282 6.81126 6.82251 Beta virt. eigenvalues -- 6.87894 6.88463 6.90244 6.92624 6.93668 Beta virt. eigenvalues -- 6.96836 6.99230 7.05246 7.06585 7.09141 Beta virt. eigenvalues -- 7.10952 7.14370 7.19772 7.20766 7.23145 Beta virt. eigenvalues -- 7.26568 7.31252 7.38684 7.42489 7.49506 Beta virt. eigenvalues -- 7.52146 7.52669 7.71105 7.82487 7.94543 Beta virt. eigenvalues -- 7.98902 8.08214 8.33606 8.40128 13.55001 Beta virt. eigenvalues -- 14.70407 15.42087 15.74395 17.38455 17.57647 Beta virt. eigenvalues -- 17.82806 17.97210 18.56580 19.50348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.475475 0.403728 -0.036576 -0.020877 -0.085582 -0.083538 2 C 0.403728 7.072824 0.345879 0.558281 -0.791903 -0.072074 3 H -0.036576 0.345879 0.365363 0.009692 0.023384 0.021313 4 H -0.020877 0.558281 0.009692 0.419812 -0.148943 0.021267 5 C -0.085582 -0.791903 0.023384 -0.148943 7.128745 -0.692435 6 C -0.083538 -0.072074 0.021313 0.021267 -0.692435 6.886710 7 H 0.012282 0.092353 0.008470 0.007176 -0.328981 0.360488 8 H -0.006682 0.017286 0.003372 0.002294 -0.104622 0.421053 9 C -0.016813 -0.093352 -0.009218 0.001996 0.177514 -0.094121 10 H 0.002946 0.024561 -0.005764 0.004880 0.019475 -0.074171 11 C -0.007009 -0.021309 0.001067 -0.003124 0.009055 0.029621 12 H 0.003478 -0.001701 -0.000119 -0.001395 -0.003001 -0.011194 13 H -0.000630 0.000411 0.000424 -0.000177 0.015491 -0.010144 14 H -0.001546 -0.005324 0.000123 -0.000424 -0.000585 0.004153 15 C 0.014184 -0.217449 -0.039565 -0.068812 -0.507810 -0.165238 16 H 0.002546 -0.035397 -0.007861 -0.006435 0.017776 -0.019130 17 H 0.000002 0.007170 -0.002854 -0.000739 -0.103820 -0.031588 18 H -0.003925 -0.067323 -0.000620 -0.014554 -0.034332 -0.003964 19 O 0.024594 0.134921 -0.000547 0.003622 -0.420071 0.058839 20 O 0.004488 0.024825 0.002491 0.017090 -0.226553 0.011601 21 O 0.004416 0.009735 0.000143 -0.000647 -0.040014 0.116273 22 O -0.002539 -0.005305 0.002856 -0.000438 0.018580 0.073631 23 H -0.000137 0.001079 -0.000120 0.000016 -0.002225 0.002079 7 8 9 10 11 12 1 H 0.012282 -0.006682 -0.016813 0.002946 -0.007009 0.003478 2 C 0.092353 0.017286 -0.093352 0.024561 -0.021309 -0.001701 3 H 0.008470 0.003372 -0.009218 -0.005764 0.001067 -0.000119 4 H 0.007176 0.002294 0.001996 0.004880 -0.003124 -0.001395 5 C -0.328981 -0.104622 0.177514 0.019475 0.009055 -0.003001 6 C 0.360488 0.421053 -0.094121 -0.074171 0.029621 -0.011194 7 H 0.971901 0.020212 -0.193246 0.024636 -0.093241 0.017396 8 H 0.020212 0.544690 -0.124506 -0.013878 0.016139 0.002543 9 C -0.193246 -0.124506 6.026528 0.315572 -0.211821 0.009052 10 H 0.024636 -0.013878 0.315572 0.628323 -0.119455 0.014482 11 C -0.093241 0.016139 -0.211821 -0.119455 6.248454 0.289282 12 H 0.017396 0.002543 0.009052 0.014482 0.289282 0.334012 13 H -0.025617 0.000945 -0.048725 -0.011810 0.416748 -0.012904 14 H -0.013323 -0.001776 -0.044483 -0.057899 0.488078 -0.028196 15 C -0.171330 -0.038848 0.024528 0.003733 0.002003 -0.002047 16 H -0.011343 -0.013897 0.010474 0.000614 0.000772 -0.000033 17 H -0.048131 -0.015959 0.008116 0.000873 -0.000770 -0.001072 18 H -0.009530 0.002987 0.001283 -0.000609 0.001472 0.000415 19 O 0.001961 0.015348 -0.003116 0.001488 -0.019437 -0.005473 20 O -0.003008 -0.002951 -0.002527 -0.001908 0.004559 0.008760 21 O 0.059282 0.024646 -0.333394 -0.075742 0.030406 -0.002952 22 O -0.027847 -0.073122 -0.040552 -0.041284 -0.013087 0.001573 23 H -0.000966 0.002437 -0.004148 0.014211 0.002290 0.000467 13 14 15 16 17 18 1 H -0.000630 -0.001546 0.014184 0.002546 0.000002 -0.003925 2 C 0.000411 -0.005324 -0.217449 -0.035397 0.007170 -0.067323 3 H 0.000424 0.000123 -0.039565 -0.007861 -0.002854 -0.000620 4 H -0.000177 -0.000424 -0.068812 -0.006435 -0.000739 -0.014554 5 C 0.015491 -0.000585 -0.507810 0.017776 -0.103820 -0.034332 6 C -0.010144 0.004153 -0.165238 -0.019130 -0.031588 -0.003964 7 H -0.025617 -0.013323 -0.171330 -0.011343 -0.048131 -0.009530 8 H 0.000945 -0.001776 -0.038848 -0.013897 -0.015959 0.002987 9 C -0.048725 -0.044483 0.024528 0.010474 0.008116 0.001283 10 H -0.011810 -0.057899 0.003733 0.000614 0.000873 -0.000609 11 C 0.416748 0.488078 0.002003 0.000772 -0.000770 0.001472 12 H -0.012904 -0.028196 -0.002047 -0.000033 -0.001072 0.000415 13 H 0.377395 0.022316 0.000547 0.000015 -0.000201 0.000235 14 H 0.022316 0.420057 0.000002 0.000104 -0.000093 0.000126 15 C 0.000547 0.000002 7.197373 0.438563 0.505177 0.459094 16 H 0.000015 0.000104 0.438563 0.381810 0.000138 0.005081 17 H -0.000201 -0.000093 0.505177 0.000138 0.444825 -0.022531 18 H 0.000235 0.000126 0.459094 0.005081 -0.022531 0.391390 19 O 0.001848 -0.003066 0.086839 -0.008900 0.039298 -0.007820 20 O -0.000597 0.000862 0.053513 -0.000044 0.004749 0.000286 21 O 0.012874 0.036521 0.001506 0.000117 -0.000856 -0.000034 22 O -0.004375 -0.003558 0.000080 -0.000395 0.000590 0.000366 23 H 0.000035 -0.001397 0.000658 0.000151 0.000170 -0.000001 19 20 21 22 23 1 H 0.024594 0.004488 0.004416 -0.002539 -0.000137 2 C 0.134921 0.024825 0.009735 -0.005305 0.001079 3 H -0.000547 0.002491 0.000143 0.002856 -0.000120 4 H 0.003622 0.017090 -0.000647 -0.000438 0.000016 5 C -0.420071 -0.226553 -0.040014 0.018580 -0.002225 6 C 0.058839 0.011601 0.116273 0.073631 0.002079 7 H 0.001961 -0.003008 0.059282 -0.027847 -0.000966 8 H 0.015348 -0.002951 0.024646 -0.073122 0.002437 9 C -0.003116 -0.002527 -0.333394 -0.040552 -0.004148 10 H 0.001488 -0.001908 -0.075742 -0.041284 0.014211 11 C -0.019437 0.004559 0.030406 -0.013087 0.002290 12 H -0.005473 0.008760 -0.002952 0.001573 0.000467 13 H 0.001848 -0.000597 0.012874 -0.004375 0.000035 14 H -0.003066 0.000862 0.036521 -0.003558 -0.001397 15 C 0.086839 0.053513 0.001506 0.000080 0.000658 16 H -0.008900 -0.000044 0.000117 -0.000395 0.000151 17 H 0.039298 0.004749 -0.000856 0.000590 0.000170 18 H -0.007820 0.000286 -0.000034 0.000366 -0.000001 19 O 8.637531 -0.264824 0.003694 -0.001288 -0.000109 20 O -0.264824 8.824419 0.000142 -0.000037 -0.000008 21 O 0.003694 0.000142 8.841434 -0.138566 0.036707 22 O -0.001288 -0.000037 -0.138566 8.397598 0.152265 23 H -0.000109 -0.000008 0.036707 0.152265 0.637500 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.019094 -0.014818 -0.003922 -0.012051 0.001200 -0.011492 2 C -0.014818 -0.065336 0.010564 -0.003327 0.047155 -0.002025 3 H -0.003922 0.010564 -0.000866 0.006432 -0.004996 0.005935 4 H -0.012051 -0.003327 0.006432 0.009109 0.000217 0.006283 5 C 0.001200 0.047155 -0.004996 0.000217 -0.024834 -0.087567 6 C -0.011492 -0.002025 0.005935 0.006283 -0.087567 0.156273 7 H -0.002213 -0.009852 0.001118 0.000136 -0.028688 0.019554 8 H 0.002541 0.005511 -0.002015 -0.000114 0.011483 -0.024965 9 C 0.003237 0.001821 -0.002192 -0.001930 -0.016574 -0.009900 10 H 0.002512 0.003600 -0.000976 0.000088 -0.003212 -0.003457 11 C 0.001028 0.005200 -0.000443 0.000081 0.000230 -0.001555 12 H 0.000818 0.000997 -0.000094 -0.000213 -0.001449 -0.000996 13 H 0.000110 0.000697 0.000010 0.000065 -0.000329 0.000519 14 H -0.000419 -0.000418 0.000026 -0.000024 -0.000443 -0.000590 15 C 0.013105 0.038909 -0.007623 -0.005377 0.056438 -0.051057 16 H 0.000319 -0.003180 0.000242 -0.000718 -0.006910 -0.001629 17 H 0.000062 0.003502 0.000086 0.000624 0.007437 0.008130 18 H 0.001265 0.006023 -0.001104 -0.000833 0.001420 -0.005784 19 O 0.010469 -0.020480 -0.002381 -0.007458 0.052273 0.015351 20 O -0.010033 -0.007125 0.002261 0.007255 -0.008798 0.001943 21 O 0.000083 -0.000208 -0.000037 -0.000044 0.000633 -0.001146 22 O -0.000163 -0.000055 0.000116 0.000027 -0.000245 0.001941 23 H 0.000001 -0.000041 -0.000008 -0.000005 0.000109 -0.000385 7 8 9 10 11 12 1 H -0.002213 0.002541 0.003237 0.002512 0.001028 0.000818 2 C -0.009852 0.005511 0.001821 0.003600 0.005200 0.000997 3 H 0.001118 -0.002015 -0.002192 -0.000976 -0.000443 -0.000094 4 H 0.000136 -0.000114 -0.001930 0.000088 0.000081 -0.000213 5 C -0.028688 0.011483 -0.016574 -0.003212 0.000230 -0.001449 6 C 0.019554 -0.024965 -0.009900 -0.003457 -0.001555 -0.000996 7 H 0.003173 -0.008542 0.013048 -0.002693 0.000086 0.000195 8 H -0.008542 0.017423 -0.004486 0.005585 0.000725 0.000213 9 C 0.013048 -0.004486 0.025916 -0.009130 -0.001100 -0.000342 10 H -0.002693 0.005585 -0.009130 0.009534 0.000337 0.000721 11 C 0.000086 0.000725 -0.001100 0.000337 -0.001008 0.000033 12 H 0.000195 0.000213 -0.000342 0.000721 0.000033 -0.001104 13 H 0.000693 -0.000030 -0.000470 -0.000151 -0.000537 0.000202 14 H 0.001014 -0.000685 0.002516 -0.002760 -0.001875 -0.000462 15 C 0.009692 -0.003498 -0.000056 -0.000744 -0.001558 0.000198 16 H -0.000716 0.000650 0.000129 0.000144 0.000074 0.000056 17 H 0.002082 0.000110 -0.001027 -0.000127 -0.000349 -0.000104 18 H 0.000665 -0.000595 0.000448 -0.000145 -0.000061 0.000002 19 O 0.000805 0.002022 0.000305 0.001755 0.001102 0.002755 20 O 0.000390 -0.000767 -0.001026 -0.000231 0.000896 -0.000512 21 O -0.000117 0.000284 0.000046 0.000153 0.000100 -0.000133 22 O 0.000685 -0.001197 -0.000156 -0.000790 -0.000256 -0.000043 23 H -0.000149 0.000265 0.000072 0.000139 0.000058 0.000008 13 14 15 16 17 18 1 H 0.000110 -0.000419 0.013105 0.000319 0.000062 0.001265 2 C 0.000697 -0.000418 0.038909 -0.003180 0.003502 0.006023 3 H 0.000010 0.000026 -0.007623 0.000242 0.000086 -0.001104 4 H 0.000065 -0.000024 -0.005377 -0.000718 0.000624 -0.000833 5 C -0.000329 -0.000443 0.056438 -0.006910 0.007437 0.001420 6 C 0.000519 -0.000590 -0.051057 -0.001629 0.008130 -0.005784 7 H 0.000693 0.001014 0.009692 -0.000716 0.002082 0.000665 8 H -0.000030 -0.000685 -0.003498 0.000650 0.000110 -0.000595 9 C -0.000470 0.002516 -0.000056 0.000129 -0.001027 0.000448 10 H -0.000151 -0.002760 -0.000744 0.000144 -0.000127 -0.000145 11 C -0.000537 -0.001875 -0.001558 0.000074 -0.000349 -0.000061 12 H 0.000202 -0.000462 0.000198 0.000056 -0.000104 0.000002 13 H -0.000076 -0.000317 -0.000406 -0.000021 -0.000016 -0.000032 14 H -0.000317 0.004632 -0.000006 -0.000017 -0.000025 0.000047 15 C -0.000406 -0.000006 -0.004676 0.011041 -0.019683 0.000006 16 H -0.000021 -0.000017 0.011041 -0.000843 0.000125 0.001488 17 H -0.000016 -0.000025 -0.019683 0.000125 0.003166 -0.002654 18 H -0.000032 0.000047 0.000006 0.001488 -0.002654 -0.001874 19 O 0.000143 -0.001187 -0.050090 0.000576 0.003026 -0.006914 20 O -0.000026 0.000301 0.010930 0.000859 -0.004318 0.005406 21 O 0.000142 0.000129 0.000101 0.000045 -0.000018 0.000002 22 O 0.000000 0.000094 -0.000042 -0.000031 -0.000007 0.000006 23 H 0.000002 -0.000013 0.000021 0.000005 0.000003 0.000001 19 20 21 22 23 1 H 0.010469 -0.010033 0.000083 -0.000163 0.000001 2 C -0.020480 -0.007125 -0.000208 -0.000055 -0.000041 3 H -0.002381 0.002261 -0.000037 0.000116 -0.000008 4 H -0.007458 0.007255 -0.000044 0.000027 -0.000005 5 C 0.052273 -0.008798 0.000633 -0.000245 0.000109 6 C 0.015351 0.001943 -0.001146 0.001941 -0.000385 7 H 0.000805 0.000390 -0.000117 0.000685 -0.000149 8 H 0.002022 -0.000767 0.000284 -0.001197 0.000265 9 C 0.000305 -0.001026 0.000046 -0.000156 0.000072 10 H 0.001755 -0.000231 0.000153 -0.000790 0.000139 11 C 0.001102 0.000896 0.000100 -0.000256 0.000058 12 H 0.002755 -0.000512 -0.000133 -0.000043 0.000008 13 H 0.000143 -0.000026 0.000142 0.000000 0.000002 14 H -0.001187 0.000301 0.000129 0.000094 -0.000013 15 C -0.050090 0.010930 0.000101 -0.000042 0.000021 16 H 0.000576 0.000859 0.000045 -0.000031 0.000005 17 H 0.003026 -0.004318 -0.000018 -0.000007 0.000003 18 H -0.006914 0.005406 0.000002 0.000006 0.000001 19 O 0.443088 -0.158752 0.000020 -0.000086 -0.000001 20 O -0.158752 0.875555 -0.000029 0.000025 -0.000003 21 O 0.000020 -0.000029 0.000020 0.000065 -0.000065 22 O -0.000086 0.000025 0.000065 0.000057 -0.000004 23 H -0.000001 -0.000003 -0.000065 -0.000004 0.000000 Mulliken charges and spin densities: 1 2 1 H 0.317713 0.000733 2 C -1.381918 -0.002888 3 H 0.318666 0.000130 4 H 0.220438 -0.001778 5 C 2.080856 -0.005447 6 C -0.749434 0.013381 7 H 0.350407 0.000366 8 H 0.322288 -0.000085 9 C 0.644958 -0.000852 10 H 0.346729 0.000151 11 C -1.050690 0.001209 12 H 0.388627 0.000746 13 H 0.265896 0.000172 14 H 0.189328 -0.000481 15 C -1.576700 -0.004375 16 H 0.245274 0.001687 17 H 0.217506 0.000025 18 H 0.302510 -0.003216 19 O -0.275332 0.286341 20 O -0.455331 0.714203 21 O -0.585690 0.000025 22 O -0.295146 -0.000061 23 H 0.159046 0.000013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.525101 -0.003802 5 C 2.080856 -0.005447 6 C -0.076739 0.013662 9 C 0.991686 -0.000700 11 C -0.206840 0.001646 15 C -0.811410 -0.005879 19 O -0.275332 0.286341 20 O -0.455331 0.714203 21 O -0.585690 0.000025 22 O -0.136100 -0.000048 Electronic spatial extent (au): = 1811.3668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1299 Y= -2.2435 Z= -0.3896 Tot= 2.5420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3550 YY= -59.4918 ZZ= -59.4841 XY= 2.4005 XZ= -3.5368 YZ= 2.5750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9114 YY= 2.9518 ZZ= 2.9595 XY= 2.4005 XZ= -3.5368 YZ= 2.5750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.3483 YYY= -2.9026 ZZZ= -2.3454 XYY= 13.7490 XXY= -26.9425 XXZ= -13.0566 XZZ= 0.9451 YZZ= 0.8849 YYZ= -1.8256 XYZ= 6.3665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1426.1322 YYYY= -530.4941 ZZZZ= -255.8791 XXXY= -61.4481 XXXZ= -52.8029 YYYX= -31.4569 YYYZ= 2.3744 ZZZX= 0.2582 ZZZY= -0.8098 XXYY= -310.8768 XXZZ= -277.5803 YYZZ= -132.3323 XXYZ= 28.5525 YYXZ= -10.4290 ZZXY= -9.5852 N-N= 5.930031340593D+02 E-N=-2.443721177469D+03 KE= 5.337102420215D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.09405 -0.39038 -0.36494 2 C(13) 0.00229 2.57502 0.91883 0.85893 3 H(1) -0.00045 -2.01066 -0.71745 -0.67069 4 H(1) -0.00005 -0.21481 -0.07665 -0.07165 5 C(13) -0.00901 -10.13329 -3.61581 -3.38010 6 C(13) -0.00090 -1.00701 -0.35933 -0.33590 7 H(1) -0.00011 -0.50650 -0.18073 -0.16895 8 H(1) -0.00043 -1.94194 -0.69293 -0.64776 9 C(13) -0.00015 -0.16863 -0.06017 -0.05625 10 H(1) 0.00003 0.13703 0.04890 0.04571 11 C(13) 0.00077 0.86184 0.30752 0.28748 12 H(1) 0.00008 0.37542 0.13396 0.12523 13 H(1) -0.00001 -0.02680 -0.00956 -0.00894 14 H(1) 0.00006 0.25831 0.09217 0.08616 15 C(13) 0.00308 3.46537 1.23653 1.15592 16 H(1) -0.00032 -1.43348 -0.51150 -0.47816 17 H(1) -0.00021 -0.94704 -0.33793 -0.31590 18 H(1) -0.00017 -0.74601 -0.26619 -0.24884 19 O(17) 0.03949 -23.93652 -8.54115 -7.98436 20 O(17) 0.03864 -23.42303 -8.35792 -7.81308 21 O(17) -0.00004 0.02615 0.00933 0.00872 22 O(17) -0.00005 0.02760 0.00985 0.00921 23 H(1) 0.00000 0.00331 0.00118 0.00110 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000475 -0.004052 0.004527 2 Atom -0.007197 -0.003622 0.010820 3 Atom -0.001003 0.001718 -0.000715 4 Atom -0.005263 0.002944 0.002319 5 Atom 0.000297 0.006157 -0.006453 6 Atom 0.004832 -0.001241 -0.003591 7 Atom 0.005040 -0.003104 -0.001936 8 Atom 0.001985 0.000190 -0.002175 9 Atom 0.005297 -0.002639 -0.002658 10 Atom 0.003378 -0.002033 -0.001345 11 Atom 0.005976 -0.002774 -0.003202 12 Atom 0.006488 -0.001207 -0.005281 13 Atom 0.003267 -0.001545 -0.001722 14 Atom 0.002200 -0.000926 -0.001273 15 Atom -0.000258 0.013193 -0.012936 16 Atom -0.002123 0.005617 -0.003494 17 Atom -0.004726 0.004014 0.000713 18 Atom -0.006010 0.014204 -0.008194 19 Atom -0.599271 -0.445816 1.045087 20 Atom -1.064675 -0.901412 1.966087 21 Atom 0.002012 -0.000944 -0.001069 22 Atom 0.001084 -0.000438 -0.000646 23 Atom 0.000830 -0.000301 -0.000529 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002627 0.006939 -0.003662 2 Atom -0.004084 -0.001013 -0.012662 3 Atom -0.003352 0.001795 -0.003328 4 Atom -0.002360 0.001860 -0.010351 5 Atom -0.009118 0.001603 -0.001924 6 Atom -0.005799 -0.001273 0.000601 7 Atom -0.003912 -0.004983 0.002255 8 Atom -0.003423 -0.000432 0.000469 9 Atom -0.001243 0.000720 -0.000224 10 Atom -0.001076 0.002163 -0.000465 11 Atom 0.002742 -0.000710 0.000012 12 Atom 0.006926 0.001822 0.001498 13 Atom 0.002158 -0.001545 -0.000599 14 Atom 0.001408 0.000537 0.000269 15 Atom 0.009381 0.003653 0.007768 16 Atom -0.002331 0.000147 0.000454 17 Atom -0.001757 -0.001255 0.006836 18 Atom 0.001888 -0.000518 0.003644 19 Atom 0.258473 0.700829 0.763348 20 Atom 0.530997 1.279018 1.432374 21 Atom -0.000492 0.000042 0.000035 22 Atom -0.000860 0.000041 -0.000096 23 Atom -0.000560 -0.000074 0.000032 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.904 -1.036 -0.969 0.4965 0.8676 -0.0269 1 H(1) Bbb -0.0053 -2.844 -1.015 -0.949 0.6710 -0.4032 -0.6222 Bcc 0.0108 5.747 2.051 1.917 0.5507 -0.2909 0.7824 Baa -0.0136 -1.820 -0.649 -0.607 0.5385 0.7384 0.4059 2 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 0.8413 -0.4442 -0.3081 Bcc 0.0182 2.446 0.873 0.816 0.0472 -0.5074 0.8604 Baa -0.0034 -1.830 -0.653 -0.611 0.6207 0.6687 0.4093 3 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 -0.6260 0.1083 0.7723 Bcc 0.0061 3.237 1.155 1.080 -0.4721 0.7356 -0.4859 Baa -0.0078 -4.146 -1.479 -1.383 0.1468 0.7038 0.6950 4 H(1) Bbb -0.0057 -3.038 -1.084 -1.013 0.9765 0.0089 -0.2152 Bcc 0.0135 7.184 2.563 2.396 -0.1576 0.7103 -0.6860 Baa -0.0068 -0.916 -0.327 -0.306 -0.3284 -0.0913 0.9401 5 C(13) Bbb -0.0063 -0.845 -0.301 -0.282 0.7414 0.5917 0.3165 Bcc 0.0131 1.761 0.628 0.587 -0.5852 0.8009 -0.1266 Baa -0.0048 -0.640 -0.228 -0.214 0.5254 0.8395 0.1389 6 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.0253 -0.1786 0.9836 Bcc 0.0085 1.141 0.407 0.381 0.8505 -0.5132 -0.1150 Baa -0.0049 -2.588 -0.924 -0.863 0.0341 0.8179 -0.5744 7 H(1) Bbb -0.0044 -2.362 -0.843 -0.788 0.5550 0.4625 0.6914 Bcc 0.0093 4.951 1.767 1.651 0.8311 -0.3424 -0.4381 Baa -0.0025 -1.331 -0.475 -0.444 0.5391 0.7531 -0.3771 8 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.2986 0.2478 0.9217 Bcc 0.0047 2.499 0.892 0.834 0.7876 -0.6094 -0.0913 Baa -0.0029 -0.389 -0.139 -0.130 0.0801 0.8394 0.5376 9 C(13) Bbb -0.0027 -0.356 -0.127 -0.119 -0.1576 -0.5219 0.8383 Bcc 0.0056 0.745 0.266 0.249 0.9843 -0.1518 0.0905 Baa -0.0023 -1.210 -0.432 -0.404 -0.0224 0.8705 0.4916 10 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 -0.3990 -0.4586 0.7940 Bcc 0.0044 2.364 0.844 0.789 0.9167 -0.1783 0.3576 Baa -0.0037 -0.492 -0.175 -0.164 -0.2752 0.8529 -0.4437 11 C(13) Bbb -0.0031 -0.422 -0.151 -0.141 -0.0640 0.4443 0.8936 Bcc 0.0068 0.914 0.326 0.305 0.9593 0.2743 -0.0677 Baa -0.0058 -3.121 -1.114 -1.041 0.1715 -0.5249 0.8337 12 H(1) Bbb -0.0050 -2.694 -0.961 -0.899 -0.4957 0.6854 0.5335 Bcc 0.0109 5.815 2.075 1.940 0.8514 0.5048 0.1426 Baa -0.0024 -1.265 -0.451 -0.422 -0.3496 0.9364 0.0317 13 H(1) Bbb -0.0022 -1.153 -0.411 -0.385 0.2507 0.0609 0.9661 Bcc 0.0045 2.418 0.863 0.807 0.9027 0.3457 -0.2560 Baa -0.0015 -0.796 -0.284 -0.266 -0.2755 0.8747 -0.3987 14 H(1) Bbb -0.0013 -0.712 -0.254 -0.238 -0.2682 0.3284 0.9057 Bcc 0.0028 1.508 0.538 0.503 0.9231 0.3565 0.1442 Baa -0.0152 -2.035 -0.726 -0.679 -0.0888 -0.2357 0.9678 15 C(13) Bbb -0.0051 -0.680 -0.243 -0.227 0.8938 -0.4477 -0.0270 Bcc 0.0202 2.715 0.969 0.905 0.4396 0.8626 0.2504 Baa -0.0036 -1.918 -0.684 -0.640 -0.2823 -0.1183 0.9520 16 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.9216 0.2421 0.3034 Bcc 0.0063 3.351 1.196 1.118 -0.2664 0.9630 0.0407 Baa -0.0051 -2.707 -0.966 -0.903 0.9601 0.2610 -0.1002 17 H(1) Bbb -0.0046 -2.478 -0.884 -0.827 0.2374 -0.5718 0.7853 Bcc 0.0097 5.185 1.850 1.729 -0.1477 0.7777 0.6110 Baa -0.0090 -4.802 -1.713 -1.602 0.2720 -0.1709 0.9470 18 H(1) Bbb -0.0059 -3.166 -1.130 -1.056 0.9585 -0.0388 -0.2823 Bcc 0.0149 7.968 2.843 2.658 0.0850 0.9845 0.1532 Baa -0.8614 62.328 22.240 20.790 0.8975 0.1808 -0.4023 19 O(17) Bbb -0.7564 54.735 19.531 18.258 -0.3046 0.9138 -0.2687 Bcc 1.6178 -117.063 -41.771 -39.048 0.3190 0.3637 0.8752 Baa -1.5334 110.953 39.591 37.010 0.9466 -0.1550 -0.2825 20 O(17) Bbb -1.4943 108.124 38.581 36.066 0.0333 0.9191 -0.3927 Bcc 3.0276 -219.078 -78.172 -73.076 0.3205 0.3624 0.8752 Baa -0.0011 0.079 0.028 0.026 -0.0912 -0.5017 0.8602 21 O(17) Bbb -0.0010 0.072 0.026 0.024 0.1318 0.8501 0.5098 Bcc 0.0021 -0.151 -0.054 -0.051 0.9871 -0.1599 0.0114 Baa -0.0009 0.062 0.022 0.021 0.3778 0.8652 0.3296 22 O(17) Bbb -0.0006 0.045 0.016 0.015 -0.1668 -0.2865 0.9434 Bcc 0.0015 -0.107 -0.038 -0.036 0.9107 -0.4114 0.0360 Baa -0.0005 -0.285 -0.102 -0.095 -0.1678 -0.5198 0.8377 23 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.3446 0.7652 0.5438 Bcc 0.0011 0.568 0.203 0.189 0.9236 -0.3800 -0.0507 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001121622 -0.002289429 -0.002539537 2 6 0.000455022 -0.000007554 -0.001116021 3 1 -0.001535523 0.003129109 -0.001671426 4 1 0.003288666 0.000368803 -0.001637339 5 6 -0.002508177 0.004804467 -0.001021188 6 6 -0.000386222 0.000275151 0.000761746 7 1 -0.000057576 -0.000736300 0.003523883 8 1 -0.001446930 0.003167753 0.000283794 9 6 0.004377952 -0.000527270 -0.002315747 10 1 -0.000671021 0.000540884 -0.003009411 11 6 -0.000513296 -0.001284479 0.000280096 12 1 0.003115276 -0.001764643 -0.001017363 13 1 -0.000318630 -0.001510683 0.003530019 14 1 -0.002828580 -0.002419922 -0.001760683 15 6 0.001047409 0.000533029 0.000515827 16 1 -0.000840742 0.003757160 -0.000415843 17 1 0.000076852 -0.000053480 0.003903639 18 1 0.003668161 0.000250227 -0.000394734 19 8 -0.015327992 -0.004749654 0.007573737 20 8 0.020460550 -0.003850849 -0.005770880 21 8 -0.003921677 -0.013507691 0.008001906 22 8 0.002195870 0.012011347 -0.014252086 23 1 -0.007207770 0.003864025 0.008547613 ------------------------------------------------------------------- Cartesian Forces: Max 0.020460550 RMS 0.005054559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021542413 RMS 0.003751540 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00261 0.00336 0.00368 0.00389 Eigenvalues --- 0.00410 0.00414 0.01169 0.02939 0.03814 Eigenvalues --- 0.03826 0.04675 0.04907 0.05518 0.05579 Eigenvalues --- 0.05643 0.05689 0.05704 0.05714 0.06065 Eigenvalues --- 0.06870 0.07979 0.09248 0.12859 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16195 Eigenvalues --- 0.16800 0.16852 0.19331 0.22061 0.25000 Eigenvalues --- 0.25000 0.28661 0.28681 0.29415 0.29560 Eigenvalues --- 0.29740 0.32115 0.33900 0.34024 0.34138 Eigenvalues --- 0.34154 0.34155 0.34179 0.34184 0.34288 Eigenvalues --- 0.34348 0.34383 0.34436 0.34446 0.36115 Eigenvalues --- 0.39652 0.52660 0.61837 RFO step: Lambda=-4.23487298D-03 EMin= 2.58008567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04781546 RMS(Int)= 0.00098436 Iteration 2 RMS(Cart)= 0.00118431 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06747 -0.00349 0.00000 -0.01003 -0.01003 2.05744 R2 2.07071 -0.00379 0.00000 -0.01096 -0.01096 2.05975 R3 2.06584 -0.00363 0.00000 -0.01041 -0.01041 2.05543 R4 2.88849 -0.00712 0.00000 -0.02375 -0.02375 2.86473 R5 2.90674 -0.00817 0.00000 -0.02806 -0.02806 2.87867 R6 2.89146 -0.00697 0.00000 -0.02336 -0.02336 2.86810 R7 2.83934 -0.01008 0.00000 -0.03099 -0.03099 2.80835 R8 2.07499 -0.00358 0.00000 -0.01044 -0.01044 2.06455 R9 2.07070 -0.00347 0.00000 -0.01004 -0.01004 2.06066 R10 2.90715 -0.00741 0.00000 -0.02549 -0.02549 2.88166 R11 2.07289 -0.00305 0.00000 -0.00884 -0.00884 2.06405 R12 2.88485 -0.00697 0.00000 -0.02312 -0.02312 2.86173 R13 2.72029 -0.00948 0.00000 -0.02366 -0.02366 2.69663 R14 2.06601 -0.00367 0.00000 -0.01052 -0.01052 2.05549 R15 2.07097 -0.00378 0.00000 -0.01095 -0.01095 2.06002 R16 2.06846 -0.00409 0.00000 -0.01179 -0.01179 2.05667 R17 2.07029 -0.00382 0.00000 -0.01103 -0.01103 2.05927 R18 2.07021 -0.00385 0.00000 -0.01113 -0.01113 2.05908 R19 2.06688 -0.00363 0.00000 -0.01044 -0.01044 2.05645 R20 2.49515 -0.02154 0.00000 -0.03460 -0.03460 2.46055 R21 2.77202 -0.01757 0.00000 -0.04808 -0.04808 2.72394 R22 1.83972 -0.01182 0.00000 -0.02226 -0.02226 1.81747 A1 1.89040 0.00079 0.00000 0.00397 0.00395 1.89435 A2 1.88727 0.00085 0.00000 0.00537 0.00536 1.89263 A3 1.95080 -0.00099 0.00000 -0.00634 -0.00636 1.94445 A4 1.89577 0.00075 0.00000 0.00521 0.00521 1.90098 A5 1.91272 -0.00074 0.00000 -0.00463 -0.00464 1.90808 A6 1.92567 -0.00057 0.00000 -0.00302 -0.00303 1.92264 A7 1.99917 -0.00078 0.00000 -0.00730 -0.00730 1.99187 A8 1.95066 0.00044 0.00000 0.00186 0.00185 1.95252 A9 1.89258 -0.00008 0.00000 -0.00041 -0.00041 1.89217 A10 1.92925 0.00010 0.00000 0.00023 0.00022 1.92947 A11 1.81189 0.00036 0.00000 0.00283 0.00282 1.81471 A12 1.87029 -0.00001 0.00000 0.00356 0.00355 1.87385 A13 1.89290 0.00077 0.00000 0.00174 0.00174 1.89463 A14 1.85798 0.00089 0.00000 0.00267 0.00265 1.86064 A15 2.07079 -0.00315 0.00000 -0.01584 -0.01585 2.05494 A16 1.86717 -0.00025 0.00000 0.00580 0.00577 1.87294 A17 1.89955 0.00116 0.00000 0.00524 0.00522 1.90477 A18 1.86552 0.00077 0.00000 0.00233 0.00231 1.86783 A19 1.93225 0.00035 0.00000 -0.00166 -0.00168 1.93057 A20 2.01215 -0.00137 0.00000 -0.00909 -0.00910 2.00306 A21 1.91477 -0.00042 0.00000 -0.00268 -0.00266 1.91212 A22 1.91919 0.00022 0.00000 0.00011 0.00005 1.91924 A23 1.86504 0.00014 0.00000 0.00817 0.00816 1.87320 A24 1.81145 0.00121 0.00000 0.00696 0.00694 1.81839 A25 1.92337 -0.00071 0.00000 -0.00475 -0.00476 1.91862 A26 1.93304 -0.00079 0.00000 -0.00483 -0.00484 1.92820 A27 1.92380 -0.00031 0.00000 -0.00143 -0.00143 1.92236 A28 1.88269 0.00065 0.00000 0.00307 0.00305 1.88574 A29 1.90286 0.00054 0.00000 0.00340 0.00340 1.90625 A30 1.89723 0.00067 0.00000 0.00488 0.00488 1.90211 A31 1.91647 -0.00069 0.00000 -0.00438 -0.00439 1.91208 A32 1.93700 -0.00061 0.00000 -0.00353 -0.00354 1.93347 A33 1.92478 -0.00069 0.00000 -0.00421 -0.00422 1.92057 A34 1.89241 0.00067 0.00000 0.00408 0.00407 1.89648 A35 1.89413 0.00065 0.00000 0.00360 0.00358 1.89772 A36 1.89818 0.00073 0.00000 0.00482 0.00482 1.90299 A37 1.97972 -0.00408 0.00000 -0.01606 -0.01606 1.96367 A38 1.86392 -0.00248 0.00000 -0.00977 -0.00977 1.85415 A39 1.73328 -0.00052 0.00000 -0.00317 -0.00317 1.73012 D1 1.09946 0.00001 0.00000 0.00475 0.00476 1.10422 D2 -2.97243 -0.00013 0.00000 0.00057 0.00057 -2.97185 D3 -0.91463 0.00007 0.00000 0.00578 0.00578 -0.90885 D4 -0.99641 0.00014 0.00000 0.00694 0.00693 -0.98947 D5 1.21489 0.00000 0.00000 0.00275 0.00275 1.21764 D6 -3.01050 0.00020 0.00000 0.00796 0.00795 -3.00254 D7 -3.08309 0.00004 0.00000 0.00528 0.00529 -3.07780 D8 -0.87179 -0.00010 0.00000 0.00110 0.00110 -0.87069 D9 1.18601 0.00010 0.00000 0.00631 0.00631 1.19232 D10 -2.98186 0.00051 0.00000 0.02816 0.02816 -2.95370 D11 1.29752 -0.00002 0.00000 0.01927 0.01928 1.31680 D12 -0.80437 0.00033 0.00000 0.02454 0.02455 -0.77982 D13 1.07903 0.00046 0.00000 0.03139 0.03139 1.11042 D14 -0.92477 -0.00007 0.00000 0.02250 0.02250 -0.90227 D15 -3.02666 0.00028 0.00000 0.02777 0.02777 -2.99889 D16 -0.92142 0.00024 0.00000 0.02569 0.02569 -0.89574 D17 -2.92522 -0.00029 0.00000 0.01680 0.01680 -2.90842 D18 1.25607 0.00006 0.00000 0.02207 0.02207 1.27815 D19 -1.03938 0.00026 0.00000 0.00187 0.00188 -1.03750 D20 -3.13140 0.00026 0.00000 0.00188 0.00188 -3.12952 D21 1.04709 0.00020 0.00000 0.00093 0.00094 1.04803 D22 1.20939 -0.00035 0.00000 -0.00625 -0.00625 1.20313 D23 -0.88264 -0.00035 0.00000 -0.00624 -0.00625 -0.88888 D24 -2.98733 -0.00041 0.00000 -0.00719 -0.00719 -2.99452 D25 -3.11047 0.00011 0.00000 -0.00092 -0.00092 -3.11139 D26 1.08069 0.00011 0.00000 -0.00091 -0.00091 1.07978 D27 -1.02400 0.00005 0.00000 -0.00186 -0.00186 -1.02586 D28 -0.99593 -0.00033 0.00000 0.00629 0.00629 -0.98964 D29 -3.12873 0.00042 0.00000 0.01346 0.01347 -3.11526 D30 1.11239 0.00014 0.00000 0.01032 0.01032 1.12271 D31 0.86110 -0.00003 0.00000 0.01646 0.01647 0.87758 D32 -1.33120 0.00047 0.00000 0.02503 0.02503 -1.30616 D33 2.91528 0.00009 0.00000 0.02384 0.02384 2.93912 D34 3.03535 -0.00042 0.00000 0.01106 0.01106 3.04641 D35 0.84305 0.00008 0.00000 0.01963 0.01962 0.86267 D36 -1.19366 -0.00029 0.00000 0.01844 0.01843 -1.17523 D37 -1.23693 0.00027 0.00000 0.02164 0.02165 -1.21528 D38 2.85395 0.00077 0.00000 0.03021 0.03021 2.88417 D39 0.81725 0.00040 0.00000 0.02903 0.02902 0.84627 D40 1.08709 -0.00002 0.00000 -0.00036 -0.00035 1.08674 D41 -0.99477 0.00012 0.00000 0.00193 0.00194 -0.99284 D42 -3.09504 -0.00001 0.00000 -0.00010 -0.00009 -3.09514 D43 -1.11192 0.00040 0.00000 0.00900 0.00900 -1.10292 D44 3.08940 0.00054 0.00000 0.01129 0.01129 3.10069 D45 0.98913 0.00042 0.00000 0.00926 0.00926 0.99839 D46 -3.10172 -0.00047 0.00000 -0.00395 -0.00396 -3.10568 D47 1.09961 -0.00033 0.00000 -0.00166 -0.00167 1.09793 D48 -1.00067 -0.00046 0.00000 -0.00369 -0.00370 -1.00437 D49 -1.23867 -0.00043 0.00000 -0.00057 -0.00058 -1.23925 D50 0.85695 -0.00016 0.00000 0.00076 0.00073 0.85768 D51 2.88521 0.00071 0.00000 0.00752 0.00755 2.89276 D52 2.56245 -0.00092 0.00000 -0.11051 -0.11051 2.45194 Item Value Threshold Converged? Maximum Force 0.021542 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.226671 0.001800 NO RMS Displacement 0.047651 0.001200 NO Predicted change in Energy=-2.190672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.760235 0.202189 1.999655 2 6 0 -1.187914 -0.647911 1.470695 3 1 0 -0.647863 -1.547365 1.766279 4 1 0 -2.229640 -0.748725 1.766845 5 6 0 -1.086484 -0.472799 -0.031689 6 6 0 0.342328 -0.410619 -0.556247 7 1 0 0.315431 -0.094083 -1.601552 8 1 0 0.726441 -1.430979 -0.535977 9 6 0 1.340128 0.457065 0.203268 10 1 0 1.316382 0.225972 1.270525 11 6 0 1.173551 1.947498 -0.006878 12 1 0 0.198357 2.266160 0.354490 13 1 0 1.237398 2.192628 -1.067157 14 1 0 1.949379 2.490632 0.529397 15 6 0 -1.882917 -1.526850 -0.778806 16 1 0 -1.511899 -2.517579 -0.517492 17 1 0 -1.787874 -1.391868 -1.855845 18 1 0 -2.934151 -1.463837 -0.504638 19 8 0 -1.658155 0.851450 -0.389600 20 8 0 -2.887348 0.990103 0.016903 21 8 0 2.661395 0.183885 -0.261426 22 8 0 2.994790 -1.132255 0.222709 23 1 0 3.459637 -1.465958 -0.550302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088751 0.000000 3 H 1.768624 1.089973 0.000000 4 H 1.765670 1.087686 1.771960 0.000000 5 C 2.165273 1.515952 2.140039 2.148876 0.000000 6 C 2.850230 2.550773 2.768898 3.482254 1.523328 7 H 3.770082 3.464891 3.792393 4.272240 2.138518 8 H 3.362569 2.881785 2.683773 3.808789 2.111661 9 C 2.775517 3.036172 3.226895 4.079454 2.609271 10 H 2.201030 2.659933 2.692352 3.710882 2.820959 11 C 3.288131 3.807347 4.321539 4.690141 3.311527 12 H 2.808102 3.414596 4.153577 4.120612 3.049892 13 H 4.166259 4.515694 5.056690 5.357563 3.684715 14 H 3.839353 4.536420 4.957919 5.430369 4.279393 15 C 3.459745 2.513128 2.828999 2.684406 1.517733 16 H 3.781291 2.748365 2.627448 2.976943 2.144320 17 H 4.296736 3.461111 3.800472 3.705762 2.159672 18 H 3.711204 2.759894 3.223531 2.483416 2.149351 19 O 2.633693 2.435140 3.379766 2.745435 1.486117 20 O 3.012760 2.772124 3.809770 2.553116 2.320680 21 O 4.101264 4.302244 4.249706 5.376417 3.811903 22 O 4.363311 4.391705 3.977920 5.461329 4.142028 23 H 5.205027 5.133552 4.716432 6.184777 4.682151 6 7 8 9 10 6 C 0.000000 7 H 1.092511 0.000000 8 H 1.090453 1.758315 0.000000 9 C 1.524908 2.147357 2.118444 0.000000 10 H 2.165901 3.058294 2.521303 1.092249 0.000000 11 C 2.559972 2.728994 3.448762 1.514364 2.148444 12 H 2.831133 3.067662 3.839354 2.144605 2.500293 13 H 2.799835 2.522826 3.697805 2.153302 3.055934 14 H 3.489770 3.727128 4.243776 2.147776 2.465490 15 C 2.499443 2.749993 2.622386 3.910039 4.184215 16 H 2.806945 3.222988 2.488213 4.183546 4.327037 17 H 2.681336 2.484512 2.839958 4.176469 4.693400 18 H 3.441982 3.693132 3.660874 4.739246 4.906495 19 O 2.371185 2.501579 3.304120 3.081677 3.463396 20 O 3.566697 3.748685 4.384836 4.265022 4.452730 21 O 2.412142 2.716018 2.535194 1.426994 2.039045 22 O 2.857111 3.403629 2.410445 2.294389 2.399948 23 H 3.291108 3.587924 2.733457 2.959426 3.282008 11 12 13 14 15 11 C 0.000000 12 H 1.087721 0.000000 13 H 1.090118 1.762411 0.000000 14 H 1.088344 1.773995 1.773332 0.000000 15 C 4.691371 4.472469 4.863541 5.704213 0.000000 16 H 5.235388 5.154560 5.481498 6.177265 1.089718 17 H 4.831158 4.712946 4.756355 5.893237 1.089618 18 H 5.362666 4.946067 5.575660 6.368353 1.088224 19 O 3.060451 2.449839 3.262219 4.067650 2.420394 20 O 4.172298 3.356167 4.431115 5.090006 2.824373 21 O 2.321380 3.283561 2.590756 2.540364 4.883141 22 O 3.585317 4.403024 3.975805 3.783154 4.995073 23 H 4.144053 5.038184 4.311698 4.370496 5.347785 16 17 18 19 20 16 H 0.000000 17 H 1.770474 0.000000 18 H 1.770125 1.773385 0.000000 19 O 3.374626 2.683128 2.646120 0.000000 20 O 3.805427 3.223324 2.509186 1.302069 0.000000 21 O 4.977937 4.982084 5.838174 4.372709 5.613911 22 O 4.772553 5.221270 5.982585 5.095086 6.256700 23 H 5.081649 5.407985 6.393952 5.620320 6.829214 21 22 23 21 O 0.000000 22 O 1.441444 0.000000 23 H 1.855430 0.961762 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.757398 0.241327 2.003764 2 6 0 -1.184922 -0.620447 1.493914 3 1 0 -0.641119 -1.512276 1.805300 4 1 0 -2.225106 -0.718078 1.796483 5 6 0 -1.090310 -0.475462 -0.012119 6 6 0 0.336101 -0.420025 -0.543918 7 1 0 0.303917 -0.124755 -1.595279 8 1 0 0.723148 -1.438722 -0.504680 9 6 0 1.334660 0.465535 0.193650 10 1 0 1.316056 0.255997 1.265449 11 6 0 1.163034 1.950959 -0.045847 12 1 0 0.188482 2.274215 0.313168 13 1 0 1.221729 2.174781 -1.111124 14 1 0 1.939591 2.506922 0.476032 15 6 0 -1.886932 -1.546553 -0.734387 16 1 0 -1.512047 -2.530790 -0.454698 17 1 0 -1.796803 -1.433111 -1.814329 18 1 0 -2.937174 -1.480861 -0.457064 19 8 0 -1.667184 0.839727 -0.394265 20 8 0 -2.895036 0.983236 0.014595 21 8 0 2.654717 0.186600 -0.271064 22 8 0 2.993827 -1.118577 0.238131 23 1 0 3.456346 -1.466575 -0.529957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1989419 0.7771197 0.6690456 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 600.1569981672 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 = 600.1411733156 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-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010730 -0.000647 -0.001560 Ang= 1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.183990409 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332515 -0.000145419 0.000180733 2 6 -0.000256071 -0.000539617 0.001124149 3 1 0.000027853 0.000139396 0.000163980 4 1 0.000273656 -0.000120537 0.000245535 5 6 -0.000093237 0.003210287 -0.001669311 6 6 0.000383818 -0.001157351 0.000561808 7 1 0.000288668 0.000094653 -0.000044399 8 1 -0.000255713 0.000046019 -0.000284139 9 6 0.002422407 0.001781349 -0.002772095 10 1 0.000306721 -0.000250387 -0.000107312 11 6 -0.000885166 0.000424881 0.000787784 12 1 0.000440004 0.000526717 -0.000067757 13 1 -0.000147363 0.000130648 0.000041573 14 1 -0.000038083 0.000206213 -0.000068305 15 6 -0.000483514 -0.000629520 -0.000067725 16 1 -0.000125355 0.000057674 -0.000097312 17 1 -0.000055586 -0.000125431 -0.000063712 18 1 -0.000052729 -0.000291848 -0.000164506 19 8 -0.005418035 -0.002691353 0.002348225 20 8 0.003418939 0.001393441 -0.001944910 21 8 -0.001513848 -0.004848603 0.005219412 22 8 0.002207634 0.004816389 -0.004692873 23 1 -0.000112485 -0.002027598 0.001371157 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418035 RMS 0.001726350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006173972 RMS 0.001115742 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-03 DEPred=-2.19D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5781D-01 Trust test= 9.76D-01 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00259 0.00336 0.00368 0.00388 Eigenvalues --- 0.00407 0.00415 0.01170 0.03024 0.03837 Eigenvalues --- 0.03879 0.04721 0.04971 0.05574 0.05618 Eigenvalues --- 0.05674 0.05736 0.05750 0.05758 0.06084 Eigenvalues --- 0.06835 0.07879 0.09086 0.12753 0.15640 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16162 0.16260 Eigenvalues --- 0.16749 0.16798 0.19304 0.22242 0.23927 Eigenvalues --- 0.25055 0.28661 0.28956 0.29477 0.29658 Eigenvalues --- 0.30668 0.32878 0.33920 0.34037 0.34142 Eigenvalues --- 0.34154 0.34167 0.34179 0.34252 0.34314 Eigenvalues --- 0.34367 0.34403 0.34442 0.34876 0.37155 Eigenvalues --- 0.40989 0.52606 0.59045 RFO step: Lambda=-8.50720824D-04 EMin= 2.55290548D-03 Quartic linear search produced a step of -0.00912. Iteration 1 RMS(Cart)= 0.07035625 RMS(Int)= 0.00189602 Iteration 2 RMS(Cart)= 0.00234017 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 -0.00016 0.00009 -0.00222 -0.00213 2.05531 R2 2.05975 -0.00006 0.00010 -0.00210 -0.00200 2.05775 R3 2.05543 -0.00018 0.00009 -0.00236 -0.00227 2.05316 R4 2.86473 0.00179 0.00022 0.00175 0.00197 2.86670 R5 2.87867 0.00291 0.00026 0.00499 0.00524 2.88392 R6 2.86810 0.00126 0.00021 0.00006 0.00027 2.86837 R7 2.80835 -0.00049 0.00028 -0.00696 -0.00668 2.80167 R8 2.06455 0.00006 0.00010 -0.00166 -0.00157 2.06298 R9 2.06066 -0.00014 0.00009 -0.00217 -0.00208 2.05858 R10 2.88166 0.00204 0.00023 0.00249 0.00272 2.88438 R11 2.06405 -0.00006 0.00008 -0.00173 -0.00165 2.06240 R12 2.86173 0.00124 0.00021 0.00001 0.00022 2.86195 R13 2.69663 0.00031 0.00022 -0.00341 -0.00319 2.69344 R14 2.05549 -0.00026 0.00010 -0.00261 -0.00251 2.05298 R15 2.06002 -0.00002 0.00010 -0.00199 -0.00189 2.05813 R16 2.05667 0.00004 0.00011 -0.00196 -0.00186 2.05482 R17 2.05927 -0.00012 0.00010 -0.00229 -0.00219 2.05708 R18 2.05908 0.00004 0.00010 -0.00184 -0.00174 2.05734 R19 2.05645 -0.00001 0.00010 -0.00187 -0.00177 2.05467 R20 2.46055 -0.00369 0.00032 -0.01197 -0.01166 2.44890 R21 2.72394 -0.00318 0.00044 -0.01714 -0.01670 2.70724 R22 1.81747 -0.00045 0.00020 -0.00478 -0.00458 1.81289 A1 1.89435 -0.00021 -0.00004 -0.00043 -0.00047 1.89388 A2 1.89263 -0.00036 -0.00005 -0.00130 -0.00135 1.89128 A3 1.94445 0.00032 0.00006 0.00085 0.00091 1.94536 A4 1.90098 -0.00025 -0.00005 -0.00067 -0.00071 1.90026 A5 1.90808 0.00012 0.00004 -0.00004 0.00000 1.90808 A6 1.92264 0.00035 0.00003 0.00152 0.00155 1.92418 A7 1.99187 0.00009 0.00007 -0.00046 -0.00044 1.99143 A8 1.95252 -0.00010 -0.00002 -0.00415 -0.00418 1.94834 A9 1.89217 0.00017 0.00000 0.00458 0.00457 1.89674 A10 1.92947 -0.00032 0.00000 -0.00486 -0.00487 1.92460 A11 1.81471 0.00048 -0.00003 0.00827 0.00823 1.82294 A12 1.87385 -0.00029 -0.00003 -0.00229 -0.00230 1.87155 A13 1.89463 -0.00079 -0.00002 -0.00227 -0.00229 1.89234 A14 1.86064 -0.00076 -0.00002 -0.00201 -0.00204 1.85860 A15 2.05494 0.00272 0.00014 0.01065 0.01079 2.06573 A16 1.87294 0.00030 -0.00005 -0.00281 -0.00287 1.87007 A17 1.90477 -0.00090 -0.00005 -0.00271 -0.00276 1.90201 A18 1.86783 -0.00071 -0.00002 -0.00190 -0.00193 1.86590 A19 1.93057 -0.00013 0.00002 -0.00351 -0.00349 1.92708 A20 2.00306 0.00013 0.00008 0.00153 0.00159 2.00464 A21 1.91212 0.00041 0.00002 0.00550 0.00550 1.91762 A22 1.91924 -0.00015 0.00000 -0.00377 -0.00377 1.91547 A23 1.87320 -0.00038 -0.00007 -0.00514 -0.00520 1.86800 A24 1.81839 0.00011 -0.00006 0.00556 0.00547 1.82386 A25 1.91862 0.00081 0.00004 0.00438 0.00442 1.92304 A26 1.92820 0.00005 0.00004 -0.00053 -0.00048 1.92771 A27 1.92236 0.00012 0.00001 0.00018 0.00019 1.92256 A28 1.88574 -0.00037 -0.00003 -0.00118 -0.00121 1.88453 A29 1.90625 -0.00048 -0.00003 -0.00232 -0.00235 1.90390 A30 1.90211 -0.00015 -0.00004 -0.00063 -0.00067 1.90144 A31 1.91208 0.00005 0.00004 -0.00074 -0.00070 1.91138 A32 1.93347 0.00010 0.00003 0.00002 0.00005 1.93352 A33 1.92057 0.00044 0.00004 0.00223 0.00227 1.92283 A34 1.89648 -0.00014 -0.00004 -0.00063 -0.00066 1.89582 A35 1.89772 -0.00025 -0.00003 -0.00091 -0.00094 1.89677 A36 1.90299 -0.00023 -0.00004 -0.00003 -0.00007 1.90292 A37 1.96367 0.00481 0.00015 0.01602 0.01616 1.97983 A38 1.85415 0.00617 0.00009 0.02247 0.02256 1.87671 A39 1.73012 0.00434 0.00003 0.02597 0.02600 1.75611 D1 1.10422 0.00051 -0.00004 0.02899 0.02895 1.13316 D2 -2.97185 0.00006 -0.00001 0.01839 0.01838 -2.95347 D3 -0.90885 -0.00025 -0.00005 0.01601 0.01596 -0.89289 D4 -0.98947 0.00049 -0.00006 0.02902 0.02896 -0.96052 D5 1.21764 0.00004 -0.00003 0.01842 0.01839 1.23603 D6 -3.00254 -0.00027 -0.00007 0.01605 0.01597 -2.98657 D7 -3.07780 0.00050 -0.00005 0.02893 0.02889 -3.04891 D8 -0.87069 0.00005 -0.00001 0.01833 0.01832 -0.85236 D9 1.19232 -0.00025 -0.00006 0.01596 0.01590 1.20822 D10 -2.95370 -0.00030 -0.00026 0.05298 0.05272 -2.90098 D11 1.31680 0.00013 -0.00018 0.05838 0.05820 1.37500 D12 -0.77982 -0.00012 -0.00022 0.05550 0.05528 -0.72454 D13 1.11042 0.00004 -0.00029 0.06312 0.06283 1.17325 D14 -0.90227 0.00047 -0.00021 0.06852 0.06831 -0.83396 D15 -2.99889 0.00022 -0.00025 0.06564 0.06538 -2.93350 D16 -0.89574 0.00026 -0.00023 0.06357 0.06335 -0.83239 D17 -2.90842 0.00069 -0.00015 0.06897 0.06883 -2.83960 D18 1.27815 0.00044 -0.00020 0.06609 0.06590 1.34404 D19 -1.03750 0.00004 -0.00002 0.00150 0.00148 -1.03602 D20 -3.12952 0.00011 -0.00002 0.00274 0.00272 -3.12680 D21 1.04803 0.00003 -0.00001 0.00129 0.00128 1.04931 D22 1.20313 -0.00019 0.00006 -0.00635 -0.00629 1.19685 D23 -0.88888 -0.00011 0.00006 -0.00511 -0.00505 -0.89393 D24 -2.99452 -0.00019 0.00007 -0.00656 -0.00649 -3.00101 D25 -3.11139 0.00007 0.00001 -0.00025 -0.00025 -3.11164 D26 1.07978 0.00014 0.00001 0.00098 0.00099 1.08077 D27 -1.02586 0.00006 0.00002 -0.00046 -0.00045 -1.02631 D28 -0.98964 0.00019 -0.00006 -0.00143 -0.00147 -0.99111 D29 -3.11526 -0.00027 -0.00012 -0.00769 -0.00783 -3.12308 D30 1.12271 0.00000 -0.00009 -0.00512 -0.00522 1.11749 D31 0.87758 0.00016 -0.00015 0.04254 0.04239 0.91997 D32 -1.30616 0.00037 -0.00023 0.04934 0.04912 -1.25705 D33 2.93912 -0.00014 -0.00022 0.03749 0.03727 2.97639 D34 3.04641 0.00041 -0.00010 0.04535 0.04525 3.09165 D35 0.86267 0.00062 -0.00018 0.05215 0.05197 0.91464 D36 -1.17523 0.00011 -0.00017 0.04031 0.04013 -1.13510 D37 -1.21528 -0.00007 -0.00020 0.03966 0.03947 -1.17581 D38 2.88417 0.00014 -0.00028 0.04647 0.04620 2.93036 D39 0.84627 -0.00037 -0.00026 0.03462 0.03435 0.88062 D40 1.08674 -0.00018 0.00000 0.00947 0.00947 1.09621 D41 -0.99284 -0.00026 -0.00002 0.00850 0.00848 -0.98436 D42 -3.09514 -0.00018 0.00000 0.00951 0.00950 -3.08563 D43 -1.10292 0.00002 -0.00008 0.01612 0.01604 -1.08688 D44 3.10069 -0.00006 -0.00010 0.01515 0.01505 3.11574 D45 0.99839 0.00002 -0.00008 0.01616 0.01607 1.01446 D46 -3.10568 0.00047 0.00004 0.02087 0.02091 -3.08477 D47 1.09793 0.00039 0.00002 0.01990 0.01992 1.11785 D48 -1.00437 0.00047 0.00003 0.02090 0.02094 -0.98343 D49 -1.23925 0.00003 0.00001 -0.00836 -0.00834 -1.24758 D50 0.85768 -0.00012 -0.00001 -0.01251 -0.01252 0.84517 D51 2.89276 -0.00041 -0.00007 -0.01641 -0.01649 2.87626 D52 2.45194 -0.00056 0.00101 -0.12973 -0.12872 2.32322 Item Value Threshold Converged? Maximum Force 0.006174 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.247869 0.001800 NO RMS Displacement 0.070035 0.001200 NO Predicted change in Energy=-4.567943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.820041 0.306797 1.960706 2 6 0 -1.208783 -0.578013 1.461789 3 1 0 -0.641203 -1.443365 1.800541 4 1 0 -2.248545 -0.704667 1.750414 5 6 0 -1.093086 -0.460752 -0.046233 6 6 0 0.343397 -0.407732 -0.558775 7 1 0 0.326326 -0.080124 -1.599999 8 1 0 0.712656 -1.432557 -0.550544 9 6 0 1.356899 0.435498 0.210321 10 1 0 1.356681 0.161309 1.266692 11 6 0 1.176396 1.932639 0.070194 12 1 0 0.215991 2.234237 0.478738 13 1 0 1.201081 2.222305 -0.979404 14 1 0 1.968418 2.456687 0.599751 15 6 0 -1.863643 -1.560579 -0.753746 16 1 0 -1.478160 -2.530802 -0.445473 17 1 0 -1.759100 -1.472153 -1.833796 18 1 0 -2.918056 -1.506334 -0.494014 19 8 0 -1.684468 0.831477 -0.468678 20 8 0 -2.916983 0.980255 -0.097021 21 8 0 2.669846 0.186423 -0.285289 22 8 0 3.048708 -1.128595 0.138452 23 1 0 3.396408 -1.485198 -0.681468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087624 0.000000 3 H 1.766551 1.088915 0.000000 4 H 1.762925 1.086485 1.769670 0.000000 5 C 2.165985 1.516993 2.140164 2.150005 0.000000 6 C 2.865645 2.553612 2.758323 3.484062 1.526103 7 H 3.760650 3.461069 3.789223 4.271450 2.138643 8 H 3.417731 2.910611 2.713052 3.820070 2.111737 9 C 2.796334 3.029208 3.170385 4.083025 2.621357 10 H 2.289310 2.676988 2.617540 3.739191 2.848172 11 C 3.194239 3.732156 4.206563 4.637752 3.300367 12 H 2.642842 3.302289 4.000837 4.040823 3.041750 13 H 4.049488 4.428165 4.955729 5.283843 3.651411 14 H 3.774882 4.477401 4.843804 5.394531 4.278032 15 C 3.456073 2.510552 2.834162 2.674238 1.517877 16 H 3.778198 2.742918 2.632032 2.958070 2.143077 17 H 4.294734 3.458788 3.802490 3.697993 2.159141 18 H 3.703344 2.758361 3.233111 2.475555 2.150411 19 O 2.631431 2.437138 3.378264 2.757225 1.482582 20 O 3.014125 2.788554 3.828035 2.588202 2.325013 21 O 4.151902 4.322083 4.239097 5.397100 3.825655 22 O 4.510896 4.492282 4.059195 5.553289 4.199354 23 H 5.288741 5.159877 4.739665 6.195868 4.648502 6 7 8 9 10 6 C 0.000000 7 H 1.091680 0.000000 8 H 1.089352 1.754903 0.000000 9 C 1.526346 2.145975 2.117451 0.000000 10 H 2.163996 3.055787 2.501504 1.091375 0.000000 11 C 2.562581 2.750160 3.453247 1.514479 2.145162 12 H 2.841243 3.112810 3.840765 2.146900 2.493807 13 H 2.798150 2.539983 3.712210 2.152302 3.052354 14 H 3.491099 3.737750 4.245744 2.147281 2.467346 15 C 2.497618 2.775582 2.587468 3.909686 4.173433 16 H 2.799703 3.254984 2.452928 4.155306 4.267937 17 H 2.679397 2.518215 2.785298 4.186526 4.689276 18 H 3.442121 3.712586 3.631901 4.747846 4.914722 19 O 2.378233 2.480766 3.298296 3.141299 3.564999 20 O 3.573486 3.728593 4.381966 4.319409 4.560108 21 O 2.416646 2.700296 2.553831 1.425305 2.033144 22 O 2.885217 3.396008 2.454435 2.305162 2.408264 23 H 3.239887 3.499048 2.687460 2.940061 3.266007 11 12 13 14 15 11 C 0.000000 12 H 1.086392 0.000000 13 H 1.089115 1.759751 0.000000 14 H 1.087362 1.770630 1.771291 0.000000 15 C 4.703540 4.499391 4.873773 5.714462 0.000000 16 H 5.218705 5.141003 5.482285 6.151947 1.088559 17 H 4.882102 4.794385 4.810580 5.937367 1.088696 18 H 5.376747 4.975979 5.577243 6.385882 1.087286 19 O 3.112473 2.545010 3.243708 4.138409 2.415637 20 O 4.206038 3.423375 4.390870 5.150970 2.827835 21 O 2.325087 3.286135 2.604589 2.535625 4.880982 22 O 3.589062 4.410070 3.986460 3.772807 5.011369 23 H 4.144280 5.029446 4.319005 4.383964 5.261088 16 17 18 19 20 16 H 0.000000 17 H 1.768363 0.000000 18 H 1.767821 1.771825 0.000000 19 O 3.368683 2.678774 2.643434 0.000000 20 O 3.810401 3.220464 2.518080 1.295900 0.000000 21 O 4.961343 4.976375 5.842400 4.405653 5.646085 22 O 4.774902 5.207957 6.012069 5.158823 6.331838 23 H 4.991032 5.282736 6.317282 5.588164 6.802864 21 22 23 21 O 0.000000 22 O 1.432608 0.000000 23 H 1.865253 0.959339 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.812208 0.409337 1.974593 2 6 0 -1.198987 -0.503370 1.527051 3 1 0 -0.622775 -1.345716 1.906744 4 1 0 -2.235465 -0.621001 1.830904 5 6 0 -1.096437 -0.466284 0.013983 6 6 0 0.335408 -0.431644 -0.512906 7 1 0 0.307585 -0.160369 -1.569978 8 1 0 0.711691 -1.452189 -0.453026 9 6 0 1.349407 0.457984 0.201309 10 1 0 1.359701 0.240750 1.270796 11 6 0 1.157573 1.944296 -0.017146 12 1 0 0.198513 2.261219 0.382867 13 1 0 1.171693 2.177502 -1.080907 14 1 0 1.950317 2.500973 0.476843 15 6 0 -1.865253 -1.607292 -0.627088 16 1 0 -1.470663 -2.557147 -0.270666 17 1 0 -1.770159 -1.576155 -1.711175 18 1 0 -2.917850 -1.545927 -0.361636 19 8 0 -1.700042 0.797687 -0.471907 20 8 0 -2.930459 0.958307 -0.098230 21 8 0 2.659918 0.191087 -0.291461 22 8 0 3.051181 -1.096921 0.198757 23 1 0 3.394578 -1.494692 -0.603856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2180791 0.7650760 0.6616730 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 599.2146249949 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 = 599.1986629170 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.018909 -0.000024 -0.003136 Ang= 2.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184416328 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000456502 0.000661458 0.000368372 2 6 -0.000111012 -0.000013341 0.000212669 3 1 0.000228890 -0.000512987 0.000331935 4 1 -0.000630669 -0.000091448 0.000356641 5 6 -0.000481316 0.000612983 -0.000122017 6 6 0.000510305 0.000194542 0.000362561 7 1 0.000104353 0.000274881 -0.000701898 8 1 0.000098277 -0.000787658 -0.000100495 9 6 0.000071966 0.000163996 -0.000078443 10 1 -0.000470506 -0.000487444 0.000858969 11 6 0.000139174 -0.000546433 -0.000582206 12 1 -0.000933095 0.000276627 0.000312072 13 1 -0.000124655 0.000465067 -0.000549325 14 1 0.000412709 0.000401993 0.000362682 15 6 -0.000279473 -0.000609526 -0.000101458 16 1 0.000071093 -0.000655988 0.000123004 17 1 0.000028665 -0.000029556 -0.000733837 18 1 -0.000652015 0.000017813 0.000002192 19 8 0.002268350 0.000499444 -0.000704275 20 8 -0.001041048 -0.000107042 0.000664459 21 8 0.000836633 -0.000908755 0.000303925 22 8 -0.000838073 0.002087643 0.001231714 23 1 0.000334945 -0.000906270 -0.001817240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268350 RMS 0.000656503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011605 RMS 0.000518471 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.26D-04 DEPred=-4.57D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 8.4853D-01 8.3958D-01 Trust test= 9.32D-01 RLast= 2.80D-01 DXMaxT set to 8.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00288 0.00341 0.00350 0.00369 Eigenvalues --- 0.00402 0.00426 0.01185 0.02974 0.03827 Eigenvalues --- 0.04014 0.04709 0.04996 0.05564 0.05610 Eigenvalues --- 0.05674 0.05710 0.05748 0.05750 0.06317 Eigenvalues --- 0.06821 0.07891 0.09194 0.12821 0.15328 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16088 0.16192 Eigenvalues --- 0.16861 0.16873 0.19294 0.22277 0.24633 Eigenvalues --- 0.26469 0.28634 0.29234 0.29507 0.29924 Eigenvalues --- 0.30176 0.33035 0.33916 0.34063 0.34141 Eigenvalues --- 0.34155 0.34168 0.34180 0.34251 0.34303 Eigenvalues --- 0.34370 0.34396 0.34445 0.36456 0.36901 Eigenvalues --- 0.40792 0.54107 0.60645 RFO step: Lambda=-3.65381563D-04 EMin= 2.10921701D-03 Quartic linear search produced a step of -0.01432. Iteration 1 RMS(Cart)= 0.05312726 RMS(Int)= 0.00397078 Iteration 2 RMS(Cart)= 0.00527419 RMS(Int)= 0.00007489 Iteration 3 RMS(Cart)= 0.00009295 RMS(Int)= 0.00000692 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00087 0.00003 0.00103 0.00106 2.05637 R2 2.05775 0.00063 0.00003 0.00039 0.00042 2.05817 R3 2.05316 0.00071 0.00003 0.00050 0.00054 2.05369 R4 2.86670 0.00126 -0.00003 0.00373 0.00370 2.87040 R5 2.88392 0.00027 -0.00008 0.00173 0.00166 2.88557 R6 2.86837 0.00168 0.00000 0.00441 0.00440 2.87278 R7 2.80167 -0.00014 0.00010 -0.00471 -0.00461 2.79706 R8 2.06298 0.00075 0.00002 0.00094 0.00096 2.06394 R9 2.05858 0.00077 0.00003 0.00080 0.00083 2.05940 R10 2.88438 -0.00005 -0.00004 -0.00029 -0.00033 2.88405 R11 2.06240 0.00095 0.00002 0.00155 0.00157 2.06397 R12 2.86195 0.00069 0.00000 0.00119 0.00118 2.86313 R13 2.69344 0.00036 0.00005 -0.00163 -0.00158 2.69186 R14 2.05298 0.00102 0.00004 0.00126 0.00129 2.05428 R15 2.05813 0.00065 0.00003 0.00049 0.00051 2.05864 R16 2.05482 0.00067 0.00003 0.00051 0.00054 2.05536 R17 2.05708 0.00064 0.00003 0.00034 0.00038 2.05745 R18 2.05734 0.00073 0.00002 0.00076 0.00078 2.05812 R19 2.05467 0.00063 0.00003 0.00050 0.00053 2.05520 R20 2.44890 0.00117 0.00017 -0.00476 -0.00459 2.44430 R21 2.70724 -0.00139 0.00024 -0.01299 -0.01275 2.69449 R22 1.81289 0.00201 0.00007 0.00064 0.00070 1.81359 A1 1.89388 -0.00008 0.00001 -0.00092 -0.00091 1.89297 A2 1.89128 -0.00003 0.00002 -0.00019 -0.00017 1.89111 A3 1.94536 -0.00014 -0.00001 -0.00083 -0.00084 1.94451 A4 1.90026 -0.00019 0.00001 -0.00100 -0.00099 1.89927 A5 1.90808 0.00017 0.00000 0.00066 0.00066 1.90874 A6 1.92418 0.00025 -0.00002 0.00222 0.00219 1.92638 A7 1.99143 0.00000 0.00001 -0.00130 -0.00130 1.99013 A8 1.94834 -0.00019 0.00006 0.00102 0.00108 1.94942 A9 1.89674 0.00009 -0.00007 0.00012 0.00004 1.89679 A10 1.92460 0.00044 0.00007 0.00242 0.00249 1.92709 A11 1.82294 -0.00072 -0.00012 -0.00543 -0.00555 1.81739 A12 1.87155 0.00037 0.00003 0.00299 0.00303 1.87458 A13 1.89234 0.00051 0.00003 -0.00267 -0.00267 1.88967 A14 1.85860 0.00052 0.00003 0.00477 0.00481 1.86340 A15 2.06573 -0.00174 -0.00015 -0.00449 -0.00467 2.06107 A16 1.87007 -0.00027 0.00004 0.00031 0.00036 1.87043 A17 1.90201 0.00031 0.00004 -0.00399 -0.00398 1.89803 A18 1.86590 0.00077 0.00003 0.00687 0.00691 1.87281 A19 1.92708 -0.00014 0.00005 -0.00479 -0.00475 1.92233 A20 2.00464 -0.00055 -0.00002 -0.00393 -0.00396 2.00068 A21 1.91762 0.00009 -0.00008 0.00232 0.00226 1.91987 A22 1.91547 0.00030 0.00005 -0.00015 -0.00012 1.91535 A23 1.86800 0.00017 0.00007 0.00376 0.00383 1.87183 A24 1.82386 0.00020 -0.00008 0.00386 0.00378 1.82764 A25 1.92304 -0.00012 -0.00006 0.00043 0.00036 1.92340 A26 1.92771 0.00046 0.00001 0.00257 0.00258 1.93029 A27 1.92256 0.00007 0.00000 0.00064 0.00064 1.92320 A28 1.88453 -0.00021 0.00002 -0.00200 -0.00198 1.88255 A29 1.90390 -0.00004 0.00003 -0.00160 -0.00156 1.90234 A30 1.90144 -0.00017 0.00001 -0.00015 -0.00014 1.90130 A31 1.91138 0.00023 0.00001 0.00109 0.00110 1.91248 A32 1.93352 0.00007 0.00000 0.00012 0.00011 1.93363 A33 1.92283 0.00008 -0.00003 0.00114 0.00110 1.92394 A34 1.89582 -0.00013 0.00001 -0.00066 -0.00065 1.89517 A35 1.89677 -0.00013 0.00001 -0.00075 -0.00073 1.89604 A36 1.90292 -0.00013 0.00000 -0.00099 -0.00099 1.90194 A37 1.97983 -0.00089 -0.00023 0.00259 0.00236 1.98219 A38 1.87671 -0.00025 -0.00032 0.00799 0.00767 1.88438 A39 1.75611 0.00002 -0.00037 0.01083 0.01045 1.76657 D1 1.13316 -0.00051 -0.00041 -0.00624 -0.00665 1.12651 D2 -2.95347 -0.00007 -0.00026 -0.00314 -0.00340 -2.95687 D3 -0.89289 0.00033 -0.00023 0.00123 0.00100 -0.89189 D4 -0.96052 -0.00044 -0.00041 -0.00500 -0.00541 -0.96593 D5 1.23603 0.00000 -0.00026 -0.00190 -0.00216 1.23387 D6 -2.98657 0.00040 -0.00023 0.00246 0.00224 -2.98434 D7 -3.04891 -0.00047 -0.00041 -0.00554 -0.00595 -3.05486 D8 -0.85236 -0.00003 -0.00026 -0.00244 -0.00270 -0.85506 D9 1.20822 0.00037 -0.00023 0.00193 0.00170 1.20992 D10 -2.90098 0.00030 -0.00075 0.00406 0.00330 -2.89768 D11 1.37500 0.00010 -0.00083 0.00258 0.00174 1.37675 D12 -0.72454 -0.00018 -0.00079 -0.00729 -0.00808 -0.73262 D13 1.17325 0.00018 -0.00090 0.00170 0.00080 1.17404 D14 -0.83396 -0.00002 -0.00098 0.00022 -0.00076 -0.83472 D15 -2.93350 -0.00029 -0.00094 -0.00966 -0.01059 -2.94409 D16 -0.83239 -0.00006 -0.00091 -0.00001 -0.00092 -0.83331 D17 -2.83960 -0.00026 -0.00099 -0.00149 -0.00247 -2.84207 D18 1.34404 -0.00054 -0.00094 -0.01137 -0.01230 1.33174 D19 -1.03602 0.00005 -0.00002 0.00940 0.00938 -1.02664 D20 -3.12680 0.00002 -0.00004 0.00945 0.00941 -3.11739 D21 1.04931 0.00008 -0.00002 0.00986 0.00984 1.05915 D22 1.19685 0.00025 0.00009 0.01039 0.01047 1.20732 D23 -0.89393 0.00023 0.00007 0.01043 0.01050 -0.88343 D24 -3.00101 0.00029 0.00009 0.01084 0.01094 -2.99007 D25 -3.11164 -0.00018 0.00000 0.00680 0.00680 -3.10483 D26 1.08077 -0.00021 -0.00001 0.00684 0.00683 1.08760 D27 -1.02631 -0.00015 0.00001 0.00726 0.00726 -1.01904 D28 -0.99111 0.00002 0.00002 0.03483 0.03485 -0.95626 D29 -3.12308 0.00038 0.00011 0.03933 0.03944 -3.08364 D30 1.11749 0.00006 0.00007 0.03785 0.03792 1.15541 D31 0.91997 0.00020 -0.00061 0.06365 0.06305 0.98301 D32 -1.25705 0.00034 -0.00070 0.07082 0.07011 -1.18694 D33 2.97639 0.00038 -0.00053 0.06678 0.06624 3.04264 D34 3.09165 -0.00019 -0.00065 0.05288 0.05225 -3.13928 D35 0.91464 -0.00005 -0.00074 0.06005 0.05931 0.97395 D36 -1.13510 -0.00001 -0.00057 0.05601 0.05544 -1.07966 D37 -1.17581 0.00006 -0.00057 0.05486 0.05430 -1.12151 D38 2.93036 0.00020 -0.00066 0.06203 0.06136 2.99172 D39 0.88062 0.00024 -0.00049 0.05799 0.05750 0.93811 D40 1.09621 -0.00010 -0.00014 -0.00041 -0.00054 1.09567 D41 -0.98436 -0.00005 -0.00012 0.00018 0.00006 -0.98430 D42 -3.08563 -0.00018 -0.00014 -0.00171 -0.00184 -3.08747 D43 -1.08688 0.00026 -0.00023 0.00913 0.00890 -1.07798 D44 3.11574 0.00031 -0.00022 0.00972 0.00951 3.12524 D45 1.01446 0.00018 -0.00023 0.00783 0.00760 1.02206 D46 -3.08477 -0.00017 -0.00030 0.00289 0.00259 -3.08218 D47 1.11785 -0.00012 -0.00029 0.00348 0.00319 1.12104 D48 -0.98343 -0.00025 -0.00030 0.00159 0.00129 -0.98214 D49 -1.24758 -0.00001 0.00012 0.00736 0.00748 -1.24010 D50 0.84517 -0.00002 0.00018 0.00514 0.00532 0.85049 D51 2.87626 0.00048 0.00024 0.00844 0.00868 2.88494 D52 2.32322 -0.00078 0.00184 -0.22229 -0.22045 2.10277 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.250161 0.001800 NO RMS Displacement 0.054155 0.001200 NO Predicted change in Energy=-1.985246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.818053 0.342191 1.941684 2 6 0 -1.215660 -0.547072 1.456638 3 1 0 -0.666967 -1.413895 1.822383 4 1 0 -2.260929 -0.650551 1.735510 5 6 0 -1.077051 -0.463832 -0.053685 6 6 0 0.368545 -0.437139 -0.544815 7 1 0 0.368581 -0.128517 -1.592495 8 1 0 0.730678 -1.464479 -0.512089 9 6 0 1.371520 0.422304 0.219781 10 1 0 1.391608 0.130521 1.272099 11 6 0 1.139065 1.915216 0.107004 12 1 0 0.176744 2.178963 0.538411 13 1 0 1.132943 2.224296 -0.937600 14 1 0 1.922627 2.457794 0.631041 15 6 0 -1.853666 -1.569106 -0.751014 16 1 0 -1.493535 -2.538600 -0.410746 17 1 0 -1.724472 -1.510284 -1.830834 18 1 0 -2.912763 -1.490046 -0.516788 19 8 0 -1.637812 0.827489 -0.510696 20 8 0 -2.856846 1.026819 -0.126915 21 8 0 2.682342 0.219925 -0.299737 22 8 0 3.109807 -1.085837 0.081496 23 1 0 3.264029 -1.489407 -0.775472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088186 0.000000 3 H 1.766605 1.089135 0.000000 4 H 1.763501 1.086768 1.769451 0.000000 5 C 2.167544 1.518952 2.142526 2.153520 0.000000 6 C 2.863222 2.554917 2.762238 3.487056 1.526980 7 H 3.757670 3.461534 3.792881 4.273460 2.137808 8 H 3.418132 2.916463 2.721347 3.829347 2.116439 9 C 2.786682 3.027045 3.177323 4.079600 2.618304 10 H 2.318566 2.700191 2.631684 3.763755 2.864478 11 C 3.109786 3.664574 4.157794 4.560170 3.255281 12 H 2.516452 3.195809 3.907564 3.921919 2.984450 13 H 3.954615 4.350723 4.908524 5.189280 3.590461 14 H 3.702011 4.422632 4.807833 5.327645 4.242972 15 C 3.460661 2.515022 2.838084 2.681867 1.520208 16 H 3.780100 2.744180 2.633447 2.959736 2.146070 17 H 4.299435 3.463255 3.804419 3.707524 2.161591 18 H 3.713352 2.768352 3.243628 2.490479 2.153467 19 O 2.630909 2.436808 3.377810 2.760130 1.480142 20 O 2.984040 2.770968 3.814763 2.576298 2.322730 21 O 4.158327 4.343680 4.288430 5.416262 3.828982 22 O 4.574674 4.570661 4.171610 5.636492 4.234966 23 H 5.234603 5.092928 4.712460 6.126489 4.518601 6 7 8 9 10 6 C 0.000000 7 H 1.092191 0.000000 8 H 1.089789 1.755900 0.000000 9 C 1.526174 2.143276 2.122795 0.000000 10 H 2.161035 3.052799 2.482777 1.092206 0.000000 11 C 2.559715 2.767451 3.460115 1.515105 2.146244 12 H 2.837984 3.146748 3.832109 2.148224 2.492049 13 H 2.796752 2.559075 3.734962 2.154907 3.055089 14 H 3.489763 3.748089 4.255786 2.148505 2.471666 15 C 2.502417 2.778807 2.597473 3.912797 4.184916 16 H 2.810952 3.266880 2.472070 4.168099 4.275538 17 H 2.680709 2.519316 2.787283 4.186296 4.693654 18 H 3.446212 3.711890 3.643534 4.749178 4.934974 19 O 2.371901 2.471811 3.295886 3.123115 3.583505 20 O 3.566646 3.726407 4.384662 4.285407 4.561793 21 O 2.417737 2.673223 2.586755 1.424469 2.035843 22 O 2.885756 3.351570 2.481122 2.305483 2.418526 23 H 3.089385 3.301994 2.547127 2.868232 3.212891 11 12 13 14 15 11 C 0.000000 12 H 1.087076 0.000000 13 H 1.089387 1.759255 0.000000 14 H 1.087647 1.770433 1.771654 0.000000 15 C 4.672594 4.453449 4.831620 5.690904 0.000000 16 H 5.199531 5.093734 5.464535 6.141615 1.088758 17 H 4.867145 4.778962 4.786415 5.925183 1.089110 18 H 5.329374 4.911224 5.508281 6.346964 1.087566 19 O 3.045610 2.493936 3.132155 4.078993 2.418267 20 O 4.100155 3.312516 4.243769 5.046340 2.852140 21 O 2.328337 3.289125 2.612472 2.539994 4.896902 22 O 3.590375 4.412544 3.987922 3.777395 5.055955 23 H 4.109220 4.971373 4.284787 4.399776 5.118374 16 17 18 19 20 16 H 0.000000 17 H 1.768450 0.000000 18 H 1.767744 1.771768 0.000000 19 O 3.370662 2.686160 2.645091 0.000000 20 O 3.827714 3.259218 2.547497 1.293470 0.000000 21 O 5.005969 4.975730 5.854597 4.367764 5.600317 22 O 4.852172 5.216072 6.065697 5.152804 6.333064 23 H 4.885514 5.098957 6.182207 5.428274 6.649596 21 22 23 21 O 0.000000 22 O 1.425861 0.000000 23 H 1.867217 0.959712 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.831932 0.480384 1.951275 2 6 0 -1.224939 -0.446663 1.538627 3 1 0 -0.666625 -1.278408 1.966062 4 1 0 -2.267543 -0.536803 1.831745 5 6 0 -1.096394 -0.478545 0.025460 6 6 0 0.345855 -0.478050 -0.476124 7 1 0 0.336777 -0.250806 -1.544374 8 1 0 0.716927 -1.496905 -0.367128 9 6 0 1.346180 0.445591 0.213399 10 1 0 1.375267 0.235653 1.284844 11 6 0 1.100315 1.923520 -0.012025 12 1 0 0.138470 2.211889 0.404427 13 1 0 1.085095 2.151408 -1.077201 14 1 0 1.882453 2.511009 0.463470 15 6 0 -1.867861 -1.640303 -0.579676 16 1 0 -1.497381 -2.577881 -0.168477 17 1 0 -1.745858 -1.663544 -1.661682 18 1 0 -2.926123 -1.551988 -0.344986 19 8 0 -1.670958 0.769325 -0.525464 20 8 0 -2.889249 0.987753 -0.149801 21 8 0 2.655440 0.214437 -0.297990 22 8 0 3.096369 -1.054720 0.179399 23 1 0 3.248720 -1.521659 -0.645103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2231481 0.7685461 0.6650550 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 600.1906536839 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 = 600.1744946648 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011464 0.001257 -0.001601 Ang= 1.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184549293 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000261119 0.000271337 0.000210060 2 6 0.000101086 -0.000248293 -0.000166972 3 1 0.000179270 -0.000436180 0.000150285 4 1 -0.000375813 -0.000025201 0.000105660 5 6 0.000042277 -0.000542204 0.001033882 6 6 0.000204500 0.000270536 -0.000328038 7 1 0.000034274 0.000130417 -0.000595596 8 1 -0.000226187 -0.000716391 0.000098604 9 6 -0.001490678 0.000798683 0.001028576 10 1 -0.000085290 -0.000283687 0.000445322 11 6 0.000404957 -0.000072587 -0.000418894 12 1 -0.000086826 0.000265990 0.000129600 13 1 -0.000105177 0.000267871 -0.000335716 14 1 0.000468452 0.000143401 0.000239735 15 6 0.000178218 0.000359327 0.000031361 16 1 0.000116929 -0.000471325 0.000188675 17 1 0.000022408 0.000044554 -0.000463034 18 1 -0.000531042 0.000186575 0.000184333 19 8 0.003220083 0.000276873 -0.002185663 20 8 -0.003440563 0.000000298 0.001133456 21 8 0.000530132 0.000670809 -0.000359862 22 8 0.000142227 0.000050627 0.001604426 23 1 0.000435644 -0.000941431 -0.001730198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440563 RMS 0.000809615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003579095 RMS 0.000539621 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.33D-04 DEPred=-1.99D-04 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 1.4120D+00 8.8881D-01 Trust test= 6.70D-01 RLast= 2.96D-01 DXMaxT set to 8.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00286 0.00332 0.00369 0.00383 Eigenvalues --- 0.00405 0.00467 0.01186 0.03110 0.03949 Eigenvalues --- 0.04071 0.04708 0.04990 0.05559 0.05608 Eigenvalues --- 0.05657 0.05703 0.05739 0.05741 0.06396 Eigenvalues --- 0.06959 0.07804 0.09167 0.12743 0.14832 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16045 0.16082 0.16417 Eigenvalues --- 0.16853 0.16879 0.20184 0.22392 0.24346 Eigenvalues --- 0.27222 0.28751 0.29448 0.29514 0.29876 Eigenvalues --- 0.30380 0.32937 0.33920 0.34066 0.34146 Eigenvalues --- 0.34159 0.34173 0.34181 0.34254 0.34304 Eigenvalues --- 0.34369 0.34419 0.34450 0.35815 0.36258 Eigenvalues --- 0.40385 0.53665 0.64051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.32374674D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73515 0.26485 Iteration 1 RMS(Cart)= 0.01391373 RMS(Int)= 0.00010143 Iteration 2 RMS(Cart)= 0.00012570 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 0.00041 -0.00028 0.00140 0.00112 2.05750 R2 2.05817 0.00049 -0.00011 0.00134 0.00123 2.05940 R3 2.05369 0.00039 -0.00014 0.00119 0.00105 2.05474 R4 2.87040 0.00031 -0.00098 0.00214 0.00116 2.87156 R5 2.88557 0.00030 -0.00044 0.00129 0.00085 2.88643 R6 2.87278 0.00005 -0.00117 0.00188 0.00071 2.87349 R7 2.79706 0.00065 0.00122 0.00043 0.00165 2.79872 R8 2.06394 0.00061 -0.00026 0.00175 0.00150 2.06544 R9 2.05940 0.00060 -0.00022 0.00171 0.00149 2.06089 R10 2.88405 0.00095 0.00009 0.00226 0.00235 2.88640 R11 2.06397 0.00050 -0.00042 0.00174 0.00132 2.06529 R12 2.86313 0.00052 -0.00031 0.00183 0.00152 2.86465 R13 2.69186 0.00123 0.00042 0.00198 0.00239 2.69425 R14 2.05428 0.00019 -0.00034 0.00107 0.00073 2.05501 R15 2.05864 0.00040 -0.00014 0.00119 0.00105 2.05970 R16 2.05536 0.00052 -0.00014 0.00145 0.00131 2.05667 R17 2.05745 0.00052 -0.00010 0.00139 0.00130 2.05875 R18 2.05812 0.00046 -0.00021 0.00141 0.00120 2.05932 R19 2.05520 0.00057 -0.00014 0.00152 0.00138 2.05658 R20 2.44430 0.00358 0.00122 0.00333 0.00455 2.44885 R21 2.69449 0.00095 0.00338 -0.00129 0.00208 2.69657 R22 1.81359 0.00201 -0.00019 0.00333 0.00315 1.81674 A1 1.89297 -0.00002 0.00024 -0.00052 -0.00028 1.89269 A2 1.89111 0.00002 0.00005 0.00031 0.00035 1.89146 A3 1.94451 0.00004 0.00022 -0.00001 0.00021 1.94473 A4 1.89927 -0.00002 0.00026 -0.00062 -0.00036 1.89891 A5 1.90874 -0.00003 -0.00017 0.00000 -0.00018 1.90856 A6 1.92638 0.00001 -0.00058 0.00082 0.00024 1.92661 A7 1.99013 -0.00026 0.00034 -0.00064 -0.00030 1.98984 A8 1.94942 -0.00011 -0.00029 -0.00047 -0.00076 1.94866 A9 1.89679 0.00052 -0.00001 0.00333 0.00332 1.90010 A10 1.92709 0.00032 -0.00066 0.00147 0.00081 1.92791 A11 1.81739 0.00004 0.00147 -0.00144 0.00003 1.81742 A12 1.87458 -0.00051 -0.00080 -0.00238 -0.00319 1.87139 A13 1.88967 0.00009 0.00071 0.00136 0.00207 1.89174 A14 1.86340 -0.00056 -0.00127 -0.00317 -0.00445 1.85895 A15 2.06107 0.00032 0.00124 -0.00099 0.00025 2.06131 A16 1.87043 0.00006 -0.00010 0.00026 0.00016 1.87059 A17 1.89803 -0.00009 0.00105 0.00053 0.00159 1.89962 A18 1.87281 0.00016 -0.00183 0.00205 0.00022 1.87303 A19 1.92233 -0.00044 0.00126 -0.00172 -0.00047 1.92186 A20 2.00068 0.00117 0.00105 0.00272 0.00376 2.00445 A21 1.91987 -0.00023 -0.00060 -0.00168 -0.00228 1.91759 A22 1.91535 -0.00003 0.00003 0.00237 0.00240 1.91775 A23 1.87183 0.00032 -0.00101 0.00154 0.00053 1.87236 A24 1.82764 -0.00084 -0.00100 -0.00331 -0.00430 1.82334 A25 1.92340 0.00031 -0.00010 0.00139 0.00129 1.92469 A26 1.93029 0.00026 -0.00068 0.00224 0.00155 1.93184 A27 1.92320 -0.00031 -0.00017 -0.00140 -0.00157 1.92163 A28 1.88255 -0.00020 0.00053 -0.00094 -0.00042 1.88213 A29 1.90234 -0.00005 0.00041 -0.00098 -0.00057 1.90177 A30 1.90130 -0.00001 0.00004 -0.00034 -0.00030 1.90099 A31 1.91248 0.00008 -0.00029 0.00098 0.00069 1.91317 A32 1.93363 0.00005 -0.00003 0.00033 0.00030 1.93393 A33 1.92394 -0.00026 -0.00029 -0.00102 -0.00132 1.92262 A34 1.89517 0.00001 0.00017 0.00025 0.00042 1.89560 A35 1.89604 0.00006 0.00019 -0.00012 0.00007 1.89611 A36 1.90194 0.00006 0.00026 -0.00042 -0.00016 1.90178 A37 1.98219 -0.00127 -0.00063 -0.00335 -0.00398 1.97821 A38 1.88438 0.00105 -0.00203 0.00449 0.00246 1.88684 A39 1.76657 0.00026 -0.00277 0.00343 0.00066 1.76723 D1 1.12651 -0.00004 0.00176 -0.01075 -0.00899 1.11752 D2 -2.95687 0.00009 0.00090 -0.00966 -0.00876 -2.96563 D3 -0.89189 -0.00027 -0.00026 -0.01077 -0.01103 -0.90293 D4 -0.96593 -0.00002 0.00143 -0.01009 -0.00865 -0.97458 D5 1.23387 0.00011 0.00057 -0.00900 -0.00842 1.22545 D6 -2.98434 -0.00025 -0.00059 -0.01011 -0.01070 -2.99504 D7 -3.05486 0.00002 0.00158 -0.00982 -0.00825 -3.06311 D8 -0.85506 0.00015 0.00071 -0.00873 -0.00802 -0.86308 D9 1.20992 -0.00022 -0.00045 -0.00984 -0.01029 1.19962 D10 -2.89768 -0.00028 -0.00087 0.00895 0.00808 -2.88959 D11 1.37675 -0.00011 -0.00046 0.00960 0.00914 1.38589 D12 -0.73262 -0.00008 0.00214 0.01010 0.01225 -0.72038 D13 1.17404 -0.00019 -0.00021 0.00888 0.00867 1.18271 D14 -0.83472 -0.00002 0.00020 0.00952 0.00972 -0.82500 D15 -2.94409 0.00001 0.00280 0.01003 0.01283 -2.93126 D16 -0.83331 0.00023 0.00024 0.01173 0.01198 -0.82133 D17 -2.84207 0.00040 0.00066 0.01238 0.01303 -2.82904 D18 1.33174 0.00043 0.00326 0.01289 0.01614 1.34788 D19 -1.02664 0.00019 -0.00248 0.00657 0.00408 -1.02256 D20 -3.11739 0.00010 -0.00249 0.00541 0.00292 -3.11447 D21 1.05915 0.00016 -0.00261 0.00640 0.00379 1.06294 D22 1.20732 0.00001 -0.00277 0.00652 0.00374 1.21106 D23 -0.88343 -0.00008 -0.00278 0.00536 0.00258 -0.88085 D24 -2.99007 -0.00002 -0.00290 0.00635 0.00345 -2.98662 D25 -3.10483 -0.00005 -0.00180 0.00427 0.00247 -3.10236 D26 1.08760 -0.00014 -0.00181 0.00312 0.00131 1.08891 D27 -1.01904 -0.00008 -0.00192 0.00410 0.00218 -1.01687 D28 -0.95626 -0.00012 -0.00923 -0.01641 -0.02564 -0.98190 D29 -3.08364 -0.00009 -0.01045 -0.01655 -0.02699 -3.11063 D30 1.15541 -0.00025 -0.01004 -0.01647 -0.02652 1.12889 D31 0.98301 -0.00013 -0.01670 0.00370 -0.01300 0.97001 D32 -1.18694 -0.00062 -0.01857 -0.00014 -0.01870 -1.20564 D33 3.04264 -0.00015 -0.01754 0.00351 -0.01403 3.02861 D34 -3.13928 0.00015 -0.01384 0.00526 -0.00859 3.13532 D35 0.97395 -0.00033 -0.01571 0.00143 -0.01428 0.95967 D36 -1.07966 0.00014 -0.01468 0.00508 -0.00961 -1.08927 D37 -1.12151 0.00026 -0.01438 0.00691 -0.00747 -1.12899 D38 2.99172 -0.00022 -0.01625 0.00308 -0.01317 2.97855 D39 0.93811 0.00025 -0.01523 0.00673 -0.00850 0.92962 D40 1.09567 0.00026 0.00014 0.01180 0.01194 1.10762 D41 -0.98430 0.00015 -0.00002 0.01067 0.01066 -0.97364 D42 -3.08747 0.00020 0.00049 0.01056 0.01106 -3.07642 D43 -1.07798 0.00000 -0.00236 0.01015 0.00778 -1.07019 D44 3.12524 -0.00012 -0.00252 0.00902 0.00650 3.13174 D45 1.02206 -0.00007 -0.00201 0.00891 0.00690 1.02896 D46 -3.08218 0.00008 -0.00069 0.00900 0.00831 -3.07387 D47 1.12104 -0.00004 -0.00085 0.00787 0.00703 1.12807 D48 -0.98214 0.00001 -0.00034 0.00776 0.00742 -0.97472 D49 -1.24010 0.00054 -0.00198 0.01113 0.00916 -1.23094 D50 0.85049 0.00006 -0.00141 0.00902 0.00761 0.85810 D51 2.88494 -0.00023 -0.00230 0.01083 0.00853 2.89347 D52 2.10277 0.00014 0.05839 -0.05908 -0.00070 2.10207 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.058446 0.001800 NO RMS Displacement 0.013929 0.001200 NO Predicted change in Energy=-5.885799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.812633 0.342387 1.942349 2 6 0 -1.214011 -0.546195 1.457828 3 1 0 -0.665800 -1.414820 1.821954 4 1 0 -2.259144 -0.647903 1.740003 5 6 0 -1.079424 -0.463029 -0.053480 6 6 0 0.365389 -0.427384 -0.547737 7 1 0 0.364178 -0.111380 -1.594042 8 1 0 0.727099 -1.455917 -0.522347 9 6 0 1.369109 0.426717 0.224308 10 1 0 1.382553 0.131858 1.276601 11 6 0 1.152560 1.922788 0.110926 12 1 0 0.194788 2.198965 0.545641 13 1 0 1.146822 2.232903 -0.933954 14 1 0 1.944811 2.456022 0.632928 15 6 0 -1.851346 -1.574218 -0.747433 16 1 0 -1.487380 -2.541973 -0.404120 17 1 0 -1.723276 -1.517958 -1.828163 18 1 0 -2.911226 -1.497908 -0.512442 19 8 0 -1.651340 0.822707 -0.515220 20 8 0 -2.883630 0.995891 -0.153609 21 8 0 2.681718 0.216685 -0.291122 22 8 0 3.098175 -1.097272 0.078071 23 1 0 3.252745 -1.494213 -0.783782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088780 0.000000 3 H 1.767437 1.089786 0.000000 4 H 1.764656 1.087323 1.770204 0.000000 5 C 2.168688 1.519566 2.143419 2.154646 0.000000 6 C 2.860212 2.555565 2.766553 3.488632 1.527431 7 H 3.754578 3.463186 3.798531 4.276158 2.140321 8 H 3.417514 2.918320 2.727197 3.832592 2.114045 9 C 2.778269 3.023349 3.175624 4.076317 2.619949 10 H 2.303559 2.689748 2.623999 3.752962 2.860828 11 C 3.116691 3.675688 4.168174 4.571878 3.271224 12 H 2.532306 3.217562 3.927980 3.943722 3.011441 13 H 3.960636 4.360910 4.917978 5.200931 3.605476 14 H 3.712887 4.435303 4.817934 5.341647 4.258875 15 C 3.462258 2.515195 2.834198 2.685460 1.520584 16 H 3.778986 2.743121 2.626951 2.963171 2.147413 17 H 4.301967 3.464305 3.801612 3.711598 2.162619 18 H 3.717093 2.769162 3.240100 2.494239 2.153397 19 O 2.640792 2.440915 3.382336 2.760099 1.481017 20 O 3.018135 2.786106 3.825330 2.584145 2.322420 21 O 4.149058 4.337916 4.281679 5.411570 3.829448 22 O 4.565367 4.560960 4.160465 5.627150 4.227517 23 H 5.228020 5.086793 4.706502 6.121001 4.512690 6 7 8 9 10 6 C 0.000000 7 H 1.092984 0.000000 8 H 1.090578 1.757277 0.000000 9 C 1.527415 2.146120 2.124613 0.000000 10 H 2.162310 3.055625 2.487341 1.092906 0.000000 11 C 2.564524 2.768809 3.463770 1.515908 2.149215 12 H 2.849963 3.153511 3.844751 2.150150 2.493595 13 H 2.799451 2.558107 3.735369 2.157148 3.058842 14 H 3.493218 3.748246 4.256847 2.148599 2.476325 15 C 2.503801 2.786609 2.590953 3.913995 4.179176 16 H 2.815114 3.279019 2.469294 4.167442 4.267401 17 H 2.681672 2.527991 2.777291 4.190137 4.691229 18 H 3.447241 3.717605 3.638581 4.750605 4.928828 19 O 2.372969 2.469552 3.293805 3.134776 3.590599 20 O 3.568918 3.721445 4.380034 4.307270 4.581743 21 O 2.417862 2.678847 2.582943 1.425736 2.037837 22 O 2.882448 3.353012 2.472070 2.309458 2.427055 23 H 3.087178 3.303418 2.539430 2.873030 3.222873 11 12 13 14 15 11 C 0.000000 12 H 1.087464 0.000000 13 H 1.089945 1.759750 0.000000 14 H 1.088340 1.770953 1.772481 0.000000 15 C 4.689274 4.482813 4.849533 5.706053 0.000000 16 H 5.212356 5.119398 5.478977 6.151045 1.089443 17 H 4.885615 4.809307 4.806873 5.941746 1.089745 18 H 5.348281 4.943049 5.528505 6.366045 1.088296 19 O 3.076377 2.535291 3.161281 4.113181 2.416439 20 O 4.149693 3.378313 4.287619 5.105337 2.832613 21 O 2.326103 3.288529 2.614245 2.532100 4.895327 22 O 3.592667 4.417403 3.990243 3.776773 5.040505 23 H 4.109401 4.975744 4.283557 4.395693 5.104848 16 17 18 19 20 16 H 0.000000 17 H 1.769790 0.000000 18 H 1.768939 1.772780 0.000000 19 O 3.370505 2.684717 2.640563 0.000000 20 O 3.811661 3.235736 2.519634 1.295876 0.000000 21 O 5.000434 4.977495 5.854044 4.380967 5.621314 22 O 4.831871 5.201644 6.051621 5.157151 6.341687 23 H 4.869366 5.084495 6.169941 5.430497 6.652281 21 22 23 21 O 0.000000 22 O 1.426963 0.000000 23 H 1.869748 0.961377 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.815361 0.483923 1.956260 2 6 0 -1.216511 -0.440431 1.543840 3 1 0 -0.660360 -1.276671 1.966963 4 1 0 -2.258429 -0.525394 1.842936 5 6 0 -1.096391 -0.470631 0.029330 6 6 0 0.343566 -0.465675 -0.480124 7 1 0 0.330978 -0.229323 -1.547173 8 1 0 0.710930 -1.487714 -0.380935 9 6 0 1.349875 0.448693 0.215773 10 1 0 1.374638 0.233932 1.287085 11 6 0 1.124375 1.930981 -0.007720 12 1 0 0.169229 2.234707 0.414211 13 1 0 1.107304 2.161547 -1.072862 14 1 0 1.918602 2.505608 0.465029 15 6 0 -1.868830 -1.634416 -0.571599 16 1 0 -1.496582 -2.571913 -0.159996 17 1 0 -1.751090 -1.659067 -1.654685 18 1 0 -2.926873 -1.545486 -0.332799 19 8 0 -1.679357 0.774078 -0.522269 20 8 0 -2.909138 0.968347 -0.162836 21 8 0 2.658738 0.206472 -0.295039 22 8 0 3.085544 -1.074053 0.167903 23 1 0 3.234210 -1.534022 -0.663105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2218021 0.7659579 0.6632353 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 599.5782445400 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 = 599.5621196228 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000079 -0.000626 0.000995 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184603863 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021821 0.000003548 0.000045748 2 6 0.000008190 0.000231288 -0.000228724 3 1 -0.000008048 -0.000075383 -0.000027778 4 1 -0.000123076 -0.000009425 -0.000083199 5 6 -0.000130930 -0.000471387 0.000121372 6 6 0.000177184 0.000142756 -0.000036188 7 1 -0.000058743 -0.000001534 -0.000002591 8 1 -0.000003206 -0.000063419 0.000086754 9 6 -0.000806844 0.000061282 0.000264562 10 1 -0.000016793 0.000015491 -0.000026972 11 6 0.000054255 -0.000214751 -0.000318115 12 1 -0.000175925 0.000032777 0.000093332 13 1 -0.000013723 -0.000029252 -0.000001184 14 1 0.000069356 -0.000044180 0.000057979 15 6 0.000084994 -0.000131714 0.000091458 16 1 0.000018244 -0.000063692 0.000012110 17 1 0.000021457 0.000035802 -0.000045741 18 1 0.000026742 0.000055003 0.000029619 19 8 0.001441444 0.000292054 -0.000360959 20 8 -0.001297933 0.000195014 0.000533055 21 8 0.000570639 0.000091870 -0.000188372 22 8 0.000043811 0.000028078 0.000291763 23 1 0.000097083 -0.000080226 -0.000307927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441444 RMS 0.000302205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001409181 RMS 0.000198625 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.46D-05 DEPred=-5.89D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 1.4948D+00 2.4485D-01 Trust test= 9.27D-01 RLast= 8.16D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00249 0.00301 0.00354 0.00370 0.00400 Eigenvalues --- 0.00437 0.00494 0.01173 0.03153 0.03921 Eigenvalues --- 0.04085 0.04710 0.04963 0.05555 0.05601 Eigenvalues --- 0.05658 0.05682 0.05736 0.05746 0.06392 Eigenvalues --- 0.07251 0.07901 0.09111 0.12654 0.14733 Eigenvalues --- 0.15936 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16073 0.16138 0.16555 Eigenvalues --- 0.16746 0.17037 0.20666 0.22243 0.24828 Eigenvalues --- 0.26891 0.28936 0.29437 0.29586 0.30176 Eigenvalues --- 0.30545 0.32940 0.33920 0.34042 0.34124 Eigenvalues --- 0.34157 0.34174 0.34179 0.34256 0.34293 Eigenvalues --- 0.34370 0.34423 0.34461 0.34932 0.36795 Eigenvalues --- 0.39171 0.51902 0.58221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.89847356D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88649 0.09911 0.01440 Iteration 1 RMS(Cart)= 0.01229862 RMS(Int)= 0.00005617 Iteration 2 RMS(Cart)= 0.00007101 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 0.00003 -0.00014 0.00045 0.00030 2.05780 R2 2.05940 0.00005 -0.00015 0.00055 0.00041 2.05980 R3 2.05474 0.00010 -0.00013 0.00057 0.00045 2.05519 R4 2.87156 -0.00029 -0.00019 -0.00023 -0.00041 2.87115 R5 2.88643 -0.00003 -0.00012 0.00058 0.00046 2.88688 R6 2.87349 -0.00004 -0.00014 0.00017 0.00002 2.87351 R7 2.79872 0.00031 -0.00012 0.00134 0.00122 2.79993 R8 2.06544 0.00000 -0.00018 0.00057 0.00038 2.06582 R9 2.06089 0.00006 -0.00018 0.00068 0.00050 2.06139 R10 2.88640 -0.00027 -0.00026 0.00045 0.00019 2.88658 R11 2.06529 -0.00003 -0.00017 0.00039 0.00022 2.06551 R12 2.86465 -0.00023 -0.00019 0.00005 -0.00014 2.86452 R13 2.69425 0.00072 -0.00025 0.00244 0.00219 2.69644 R14 2.05501 0.00020 -0.00010 0.00066 0.00056 2.05556 R15 2.05970 -0.00001 -0.00013 0.00035 0.00022 2.05992 R16 2.05667 0.00006 -0.00016 0.00061 0.00046 2.05712 R17 2.05875 0.00007 -0.00015 0.00062 0.00046 2.05921 R18 2.05932 0.00005 -0.00015 0.00055 0.00040 2.05972 R19 2.05658 -0.00002 -0.00016 0.00047 0.00031 2.05689 R20 2.44885 0.00141 -0.00045 0.00339 0.00294 2.45179 R21 2.69657 0.00009 -0.00005 0.00062 0.00057 2.69714 R22 1.81674 0.00033 -0.00037 0.00165 0.00128 1.81802 A1 1.89269 0.00001 0.00005 0.00018 0.00022 1.89291 A2 1.89146 0.00005 -0.00004 0.00037 0.00033 1.89179 A3 1.94473 0.00010 -0.00001 0.00085 0.00083 1.94556 A4 1.89891 0.00006 0.00005 -0.00018 -0.00012 1.89879 A5 1.90856 -0.00005 0.00001 -0.00034 -0.00033 1.90823 A6 1.92661 -0.00017 -0.00006 -0.00087 -0.00093 1.92568 A7 1.98984 0.00021 0.00005 0.00059 0.00064 1.99048 A8 1.94866 -0.00012 0.00007 -0.00075 -0.00068 1.94798 A9 1.90010 -0.00018 -0.00038 -0.00019 -0.00056 1.89954 A10 1.92791 -0.00004 -0.00013 0.00051 0.00038 1.92829 A11 1.81742 -0.00014 0.00008 -0.00069 -0.00061 1.81681 A12 1.87139 0.00028 0.00032 0.00052 0.00084 1.87223 A13 1.89174 0.00007 -0.00020 -0.00016 -0.00036 1.89139 A14 1.85895 0.00012 0.00044 -0.00092 -0.00048 1.85847 A15 2.06131 -0.00041 0.00004 -0.00097 -0.00093 2.06038 A16 1.87059 -0.00003 -0.00002 0.00071 0.00069 1.87128 A17 1.89962 0.00009 -0.00012 -0.00006 -0.00018 1.89944 A18 1.87303 0.00018 -0.00012 0.00157 0.00144 1.87447 A19 1.92186 0.00004 0.00012 0.00016 0.00028 1.92214 A20 2.00445 -0.00034 -0.00037 -0.00003 -0.00040 2.00404 A21 1.91759 0.00035 0.00023 0.00089 0.00112 1.91871 A22 1.91775 0.00015 -0.00027 0.00107 0.00080 1.91855 A23 1.87236 -0.00004 -0.00012 0.00060 0.00049 1.87285 A24 1.82334 -0.00015 0.00043 -0.00276 -0.00232 1.82101 A25 1.92469 -0.00001 -0.00015 0.00074 0.00059 1.92528 A26 1.93184 -0.00001 -0.00021 0.00059 0.00037 1.93222 A27 1.92163 -0.00011 0.00017 -0.00128 -0.00111 1.92052 A28 1.88213 0.00002 0.00008 -0.00002 0.00006 1.88219 A29 1.90177 0.00005 0.00009 -0.00019 -0.00010 1.90167 A30 1.90099 0.00007 0.00004 0.00017 0.00021 1.90120 A31 1.91317 0.00004 -0.00009 0.00054 0.00044 1.91362 A32 1.93393 -0.00004 -0.00004 -0.00009 -0.00013 1.93381 A33 1.92262 -0.00009 0.00013 -0.00099 -0.00086 1.92176 A34 1.89560 0.00001 -0.00004 0.00032 0.00028 1.89588 A35 1.89611 0.00003 0.00000 0.00018 0.00018 1.89629 A36 1.90178 0.00005 0.00003 0.00006 0.00010 1.90188 A37 1.97821 -0.00014 0.00042 -0.00134 -0.00092 1.97729 A38 1.88684 0.00039 -0.00039 0.00333 0.00294 1.88978 A39 1.76723 -0.00008 -0.00023 0.00101 0.00079 1.76802 D1 1.11752 -0.00007 0.00112 -0.00584 -0.00472 1.11280 D2 -2.96563 -0.00005 0.00104 -0.00529 -0.00425 -2.96988 D3 -0.90293 0.00011 0.00124 -0.00522 -0.00398 -0.90691 D4 -0.97458 -0.00011 0.00106 -0.00637 -0.00531 -0.97990 D5 1.22545 -0.00010 0.00099 -0.00582 -0.00484 1.22061 D6 -2.99504 0.00006 0.00118 -0.00575 -0.00457 -2.99960 D7 -3.06311 -0.00006 0.00102 -0.00540 -0.00438 -3.06749 D8 -0.86308 -0.00004 0.00095 -0.00486 -0.00391 -0.86698 D9 1.19962 0.00012 0.00114 -0.00478 -0.00364 1.19599 D10 -2.88959 0.00005 -0.00096 -0.01189 -0.01286 -2.90245 D11 1.38589 -0.00001 -0.00106 -0.01218 -0.01324 1.37265 D12 -0.72038 -0.00008 -0.00127 -0.01286 -0.01413 -0.73451 D13 1.18271 0.00008 -0.00100 -0.01177 -0.01276 1.16994 D14 -0.82500 0.00002 -0.00109 -0.01205 -0.01315 -0.83815 D15 -2.93126 -0.00005 -0.00130 -0.01273 -0.01404 -2.94530 D16 -0.82133 -0.00016 -0.00135 -0.01224 -0.01359 -0.83492 D17 -2.82904 -0.00021 -0.00144 -0.01253 -0.01397 -2.84301 D18 1.34788 -0.00028 -0.00165 -0.01321 -0.01487 1.33302 D19 -1.02256 -0.00009 -0.00060 0.00049 -0.00010 -1.02266 D20 -3.11447 -0.00010 -0.00047 -0.00019 -0.00066 -3.11513 D21 1.06294 -0.00008 -0.00057 0.00044 -0.00013 1.06281 D22 1.21106 0.00007 -0.00058 0.00110 0.00052 1.21159 D23 -0.88085 0.00005 -0.00044 0.00041 -0.00003 -0.88088 D24 -2.98662 0.00007 -0.00055 0.00104 0.00049 -2.98613 D25 -3.10236 0.00003 -0.00038 0.00083 0.00045 -3.10191 D26 1.08891 0.00001 -0.00025 0.00014 -0.00011 1.08880 D27 -1.01687 0.00003 -0.00035 0.00077 0.00042 -1.01645 D28 -0.98190 0.00015 0.00241 0.01230 0.01471 -0.96719 D29 -3.11063 0.00008 0.00250 0.01208 0.01458 -3.09606 D30 1.12889 0.00007 0.00246 0.01160 0.01406 1.14295 D31 0.97001 0.00001 0.00057 0.00515 0.00572 0.97573 D32 -1.20564 0.00004 0.00111 0.00362 0.00473 -1.20091 D33 3.02861 0.00020 0.00064 0.00653 0.00717 3.03577 D34 3.13532 -0.00013 0.00022 0.00413 0.00435 3.13967 D35 0.95967 -0.00010 0.00077 0.00260 0.00336 0.96303 D36 -1.08927 0.00006 0.00029 0.00551 0.00580 -1.08347 D37 -1.12899 -0.00002 0.00007 0.00577 0.00583 -1.12315 D38 2.97855 0.00001 0.00061 0.00423 0.00484 2.98339 D39 0.92962 0.00017 0.00014 0.00714 0.00728 0.93689 D40 1.10762 -0.00006 -0.00135 0.00641 0.00506 1.11267 D41 -0.97364 -0.00007 -0.00121 0.00558 0.00437 -0.96926 D42 -3.07642 -0.00008 -0.00123 0.00583 0.00460 -3.07182 D43 -1.07019 0.00002 -0.00101 0.00535 0.00434 -1.06585 D44 3.13174 0.00001 -0.00087 0.00453 0.00365 3.13539 D45 1.02896 0.00001 -0.00089 0.00477 0.00388 1.03284 D46 -3.07387 0.00008 -0.00098 0.00560 0.00462 -3.06925 D47 1.12807 0.00006 -0.00084 0.00478 0.00394 1.13200 D48 -0.97472 0.00006 -0.00086 0.00502 0.00416 -0.97056 D49 -1.23094 -0.00016 -0.00115 0.00267 0.00152 -1.22942 D50 0.85810 0.00006 -0.00094 0.00372 0.00278 0.86088 D51 2.89347 0.00014 -0.00109 0.00389 0.00279 2.89626 D52 2.10207 0.00010 0.00325 0.01702 0.02028 2.12235 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.056727 0.001800 NO RMS Displacement 0.012300 0.001200 NO Predicted change in Energy=-1.522716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.809625 0.328364 1.949327 2 6 0 -1.218256 -0.553829 1.458869 3 1 0 -0.679608 -1.429973 1.819883 4 1 0 -2.265449 -0.647076 1.737219 5 6 0 -1.079338 -0.464984 -0.051503 6 6 0 0.366831 -0.434372 -0.542873 7 1 0 0.367814 -0.126612 -1.591844 8 1 0 0.727424 -1.463297 -0.507932 9 6 0 1.368158 0.426860 0.224541 10 1 0 1.382947 0.137701 1.278517 11 6 0 1.147337 1.921510 0.101988 12 1 0 0.190751 2.198957 0.539234 13 1 0 1.136600 2.224997 -0.944921 14 1 0 1.941090 2.459321 0.617477 15 6 0 -1.855802 -1.569371 -0.751248 16 1 0 -1.498034 -2.540803 -0.411038 17 1 0 -1.725504 -1.509285 -1.831721 18 1 0 -2.915726 -1.487462 -0.517589 19 8 0 -1.643167 0.826717 -0.508585 20 8 0 -2.871231 1.011924 -0.133240 21 8 0 2.682674 0.220490 -0.290718 22 8 0 3.108089 -1.090450 0.080146 23 1 0 3.282764 -1.482571 -0.780831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088941 0.000000 3 H 1.767882 1.090000 0.000000 4 H 1.765190 1.087560 1.770495 0.000000 5 C 2.169208 1.519347 2.143146 2.153960 0.000000 6 C 2.859524 2.556119 2.769273 3.488977 1.527674 7 H 3.759422 3.464821 3.799437 4.276402 2.140419 8 H 3.407446 2.912235 2.720216 3.829388 2.114083 9 C 2.779807 3.029002 3.191597 4.079783 2.619508 10 H 2.300806 2.697591 2.646661 3.759930 2.862696 11 C 3.127375 3.682996 4.185849 4.573699 3.267567 12 H 2.547201 3.226277 3.945468 3.945629 3.009764 13 H 3.970098 4.364107 4.929661 5.197751 3.597857 14 H 3.725753 4.446176 4.841533 5.347756 4.257003 15 C 3.462512 2.514440 2.830827 2.685314 1.520596 16 H 3.778538 2.742790 2.623123 2.964817 2.147929 17 H 4.302569 3.463838 3.799263 3.711102 2.162699 18 H 3.717332 2.767573 3.235322 2.492643 2.152910 19 O 2.642816 2.440765 3.382730 2.757343 1.481661 20 O 3.009079 2.778258 3.818476 2.572523 2.323536 21 O 4.150372 4.344869 4.299257 5.417483 3.831427 22 O 4.566766 4.572319 4.181939 5.640690 4.235927 23 H 5.242222 5.112534 4.739924 6.149902 4.538209 6 7 8 9 10 6 C 0.000000 7 H 1.093186 0.000000 8 H 1.090841 1.758099 0.000000 9 C 1.527514 2.146223 2.125970 0.000000 10 H 2.162688 3.056031 2.486826 1.093022 0.000000 11 C 2.564219 2.769752 3.464859 1.515836 2.149815 12 H 2.852434 3.159290 3.846645 2.150731 2.493320 13 H 2.797576 2.557265 3.736562 2.157441 3.059602 14 H 3.492587 3.747445 4.257518 2.147917 2.477582 15 C 2.504345 2.780760 2.596828 3.915485 4.186113 16 H 2.816408 3.271698 2.474484 4.174451 4.281242 17 H 2.682244 2.520179 2.787721 4.188987 4.695594 18 H 3.447437 3.713162 3.643244 4.750479 4.934140 19 O 2.373102 2.475142 3.296038 3.124970 3.581319 20 O 3.569960 3.730308 4.383769 4.294499 4.566766 21 O 2.419825 2.678056 2.589464 1.426896 2.039275 22 O 2.886708 3.351662 2.480406 2.313102 2.433221 23 H 3.107734 3.315615 2.569943 2.884860 3.236588 11 12 13 14 15 11 C 0.000000 12 H 1.087758 0.000000 13 H 1.090063 1.760121 0.000000 14 H 1.088583 1.771326 1.772907 0.000000 15 C 4.683280 4.478172 4.836239 5.702645 0.000000 16 H 5.212813 5.120580 5.471670 6.155214 1.089689 17 H 4.874710 4.800470 4.787788 5.932311 1.089958 18 H 5.339799 4.935257 5.512378 6.360357 1.088460 19 O 3.059132 2.518775 3.142083 4.096378 2.417713 20 O 4.126932 3.352164 4.265335 5.081040 2.841850 21 O 2.324854 3.288286 2.614645 2.527276 4.900353 22 O 3.594012 4.420612 3.991204 3.775113 5.055768 23 H 4.114267 4.985656 4.287074 4.392478 5.139385 16 17 18 19 20 16 H 0.000000 17 H 1.770342 0.000000 18 H 1.769388 1.773146 0.000000 19 O 3.372057 2.685958 2.641006 0.000000 20 O 3.818994 3.248695 2.529157 1.297430 0.000000 21 O 5.011740 4.979844 5.857530 4.373543 5.612221 22 O 4.853983 5.214813 6.066404 5.157186 6.341748 23 H 4.910461 5.117405 6.204080 5.447176 6.671846 21 22 23 21 O 0.000000 22 O 1.427264 0.000000 23 H 1.871026 0.962056 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.818863 0.463817 1.961271 2 6 0 -1.225619 -0.454167 1.539790 3 1 0 -0.679206 -1.298540 1.959991 4 1 0 -2.270257 -0.532496 1.831993 5 6 0 -1.097823 -0.475482 0.025977 6 6 0 0.344657 -0.473046 -0.477044 7 1 0 0.336442 -0.242981 -1.545716 8 1 0 0.711655 -1.494655 -0.369520 9 6 0 1.346150 0.447573 0.217774 10 1 0 1.370059 0.236512 1.289958 11 6 0 1.115509 1.927993 -0.012271 12 1 0 0.160363 2.231496 0.410575 13 1 0 1.095615 2.153883 -1.078487 14 1 0 1.909613 2.506468 0.456535 15 6 0 -1.872530 -1.632409 -0.585219 16 1 0 -1.506562 -2.574327 -0.177443 17 1 0 -1.750169 -1.650949 -1.668128 18 1 0 -2.931263 -1.539399 -0.350319 19 8 0 -1.672584 0.776146 -0.520279 20 8 0 -2.899077 0.981638 -0.150394 21 8 0 2.658238 0.211197 -0.290736 22 8 0 3.094101 -1.066694 0.171972 23 1 0 3.265090 -1.519892 -0.659248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2202428 0.7661865 0.6631093 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 599.4787660421 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 = 599.4626571851 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001606 0.000561 -0.000151 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184612075 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034868 -0.000059723 -0.000035107 2 6 0.000066192 0.000056507 -0.000025721 3 1 -0.000025304 0.000064664 -0.000059570 4 1 0.000097367 0.000016103 -0.000047873 5 6 0.000065086 -0.000014974 0.000150708 6 6 0.000093168 -0.000037231 -0.000005837 7 1 0.000000347 -0.000048530 0.000126934 8 1 0.000091224 0.000106932 -0.000000729 9 6 -0.000211940 -0.000361870 -0.000036417 10 1 0.000018657 0.000031629 -0.000083819 11 6 0.000046693 0.000040526 -0.000007499 12 1 0.000126539 -0.000029405 0.000029615 13 1 -0.000001681 -0.000082856 0.000097273 14 1 -0.000051611 -0.000065536 -0.000036205 15 6 0.000038911 0.000017345 -0.000068683 16 1 -0.000027565 0.000102692 -0.000041371 17 1 -0.000026261 -0.000012923 0.000102514 18 1 0.000072683 0.000001306 -0.000000929 19 8 -0.000136787 -0.000077556 0.000045212 20 8 0.000025203 0.000001571 -0.000079088 21 8 0.000242862 0.000190293 -0.000287855 22 8 -0.000240355 -0.000237639 0.000029013 23 1 -0.000228561 0.000398676 0.000235434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398676 RMS 0.000118662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107792 RMS 0.000146587 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.21D-06 DEPred=-1.52D-05 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 1.4948D+00 1.7502D-01 Trust test= 5.39D-01 RLast= 5.83D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00301 0.00322 0.00370 0.00405 Eigenvalues --- 0.00453 0.00553 0.01139 0.03186 0.03890 Eigenvalues --- 0.04081 0.04710 0.05045 0.05552 0.05593 Eigenvalues --- 0.05655 0.05669 0.05735 0.05748 0.06457 Eigenvalues --- 0.07307 0.07908 0.09189 0.12877 0.15437 Eigenvalues --- 0.15848 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16026 0.16099 0.16110 0.16498 Eigenvalues --- 0.16855 0.17224 0.20363 0.24556 0.26034 Eigenvalues --- 0.27099 0.29037 0.29575 0.29620 0.30203 Eigenvalues --- 0.31081 0.32830 0.33924 0.34028 0.34124 Eigenvalues --- 0.34160 0.34175 0.34184 0.34262 0.34281 Eigenvalues --- 0.34369 0.34443 0.34622 0.35227 0.38415 Eigenvalues --- 0.42710 0.52391 0.56157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.23032840D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68516 0.34836 -0.01004 -0.02348 Iteration 1 RMS(Cart)= 0.00505534 RMS(Int)= 0.00002218 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00008 -0.00003 -0.00007 -0.00011 2.05769 R2 2.05980 -0.00008 -0.00008 -0.00002 -0.00010 2.05970 R3 2.05519 -0.00011 -0.00009 -0.00003 -0.00013 2.05506 R4 2.87115 -0.00018 0.00026 -0.00067 -0.00041 2.87074 R5 2.88688 -0.00013 -0.00008 0.00000 -0.00008 2.88681 R6 2.87351 -0.00010 0.00012 -0.00026 -0.00014 2.87337 R7 2.79993 -0.00001 -0.00044 0.00067 0.00023 2.80016 R8 2.06582 -0.00014 -0.00005 -0.00017 -0.00022 2.06561 R9 2.06139 -0.00007 -0.00009 0.00001 -0.00008 2.06131 R10 2.88658 -0.00029 0.00001 -0.00062 -0.00061 2.88598 R11 2.06551 -0.00009 0.00001 -0.00017 -0.00016 2.06535 R12 2.86452 -0.00016 0.00012 -0.00046 -0.00034 2.86417 R13 2.69644 -0.00025 -0.00065 0.00066 0.00001 2.69645 R14 2.05556 -0.00011 -0.00012 0.00004 -0.00008 2.05548 R15 2.05992 -0.00012 -0.00002 -0.00016 -0.00019 2.05973 R16 2.05712 -0.00009 -0.00009 -0.00001 -0.00009 2.05703 R17 2.05921 -0.00011 -0.00009 -0.00005 -0.00015 2.05907 R18 2.05972 -0.00011 -0.00007 -0.00007 -0.00014 2.05959 R19 2.05689 -0.00007 -0.00004 -0.00007 -0.00011 2.05679 R20 2.45179 -0.00005 -0.00088 0.00127 0.00039 2.45217 R21 2.69714 -0.00022 -0.00041 0.00013 -0.00028 2.69686 R22 1.81802 -0.00041 -0.00028 -0.00005 -0.00033 1.81769 A1 1.89291 0.00002 -0.00010 0.00021 0.00011 1.89302 A2 1.89179 0.00001 -0.00010 0.00015 0.00005 1.89185 A3 1.94556 0.00001 -0.00028 0.00053 0.00025 1.94581 A4 1.89879 0.00003 0.00000 0.00008 0.00008 1.89887 A5 1.90823 -0.00005 0.00011 -0.00033 -0.00022 1.90801 A6 1.92568 -0.00002 0.00035 -0.00063 -0.00027 1.92541 A7 1.99048 -0.00009 -0.00024 0.00013 -0.00011 1.99037 A8 1.94798 0.00010 0.00021 -0.00005 0.00016 1.94814 A9 1.89954 0.00001 0.00029 -0.00038 -0.00009 1.89945 A10 1.92829 -0.00002 -0.00004 -0.00014 -0.00018 1.92811 A11 1.81681 0.00009 0.00006 0.00027 0.00033 1.81714 A12 1.87223 -0.00009 -0.00030 0.00020 -0.00011 1.87213 A13 1.89139 -0.00002 0.00012 -0.00006 0.00006 1.89145 A14 1.85847 0.00009 0.00012 0.00029 0.00040 1.85887 A15 2.06038 0.00001 0.00019 -0.00023 -0.00004 2.06034 A16 1.87128 0.00000 -0.00020 0.00020 -0.00001 1.87128 A17 1.89944 0.00005 0.00002 0.00027 0.00028 1.89972 A18 1.87447 -0.00013 -0.00028 -0.00042 -0.00071 1.87376 A19 1.92214 -0.00004 -0.00022 0.00026 0.00004 1.92218 A20 2.00404 0.00027 0.00016 0.00062 0.00077 2.00482 A21 1.91871 -0.00018 -0.00038 0.00005 -0.00033 1.91838 A22 1.91855 -0.00009 -0.00017 0.00017 -0.00001 1.91854 A23 1.87285 0.00004 -0.00005 -0.00032 -0.00036 1.87249 A24 1.82101 -0.00001 0.00068 -0.00088 -0.00021 1.82080 A25 1.92528 0.00000 -0.00013 0.00023 0.00009 1.92538 A26 1.93222 -0.00006 0.00000 -0.00015 -0.00016 1.93206 A27 1.92052 -0.00003 0.00031 -0.00063 -0.00031 1.92020 A28 1.88219 0.00005 -0.00008 0.00042 0.00034 1.88252 A29 1.90167 0.00000 -0.00002 -0.00011 -0.00013 1.90154 A30 1.90120 0.00004 -0.00008 0.00027 0.00019 1.90139 A31 1.91362 -0.00001 -0.00009 0.00014 0.00005 1.91366 A32 1.93381 0.00003 0.00005 0.00003 0.00009 1.93390 A33 1.92176 -0.00002 0.00025 -0.00042 -0.00017 1.92159 A34 1.89588 -0.00001 -0.00009 0.00009 0.00000 1.89588 A35 1.89629 0.00001 -0.00007 0.00010 0.00003 1.89632 A36 1.90188 0.00000 -0.00006 0.00007 0.00001 1.90189 A37 1.97729 0.00009 0.00021 0.00023 0.00044 1.97774 A38 1.88978 -0.00111 -0.00066 -0.00148 -0.00214 1.88764 A39 1.76802 -0.00054 0.00002 -0.00185 -0.00183 1.76619 D1 1.11280 0.00003 0.00103 -0.00089 0.00014 1.11294 D2 -2.96988 0.00001 0.00096 -0.00102 -0.00006 -2.96994 D3 -0.90691 -0.00003 0.00091 -0.00106 -0.00015 -0.90706 D4 -0.97990 0.00003 0.00126 -0.00127 -0.00002 -0.97991 D5 1.22061 0.00001 0.00119 -0.00140 -0.00021 1.22040 D6 -2.99960 -0.00003 0.00113 -0.00143 -0.00030 -2.99990 D7 -3.06749 0.00003 0.00096 -0.00078 0.00018 -3.06731 D8 -0.86698 0.00001 0.00090 -0.00091 -0.00001 -0.86700 D9 1.19599 -0.00003 0.00084 -0.00094 -0.00010 1.19589 D10 -2.90245 0.00003 0.00440 -0.00151 0.00289 -2.89956 D11 1.37265 -0.00001 0.00452 -0.00185 0.00266 1.37531 D12 -0.73451 0.00009 0.00467 -0.00137 0.00330 -0.73121 D13 1.16994 -0.00002 0.00433 -0.00142 0.00291 1.17285 D14 -0.83815 -0.00005 0.00445 -0.00176 0.00268 -0.83546 D15 -2.94530 0.00004 0.00460 -0.00128 0.00332 -2.94199 D16 -0.83492 0.00005 0.00466 -0.00173 0.00293 -0.83199 D17 -2.84301 0.00002 0.00478 -0.00207 0.00271 -2.84031 D18 1.33302 0.00011 0.00493 -0.00159 0.00334 1.33636 D19 -1.02266 0.00002 0.00039 -0.00137 -0.00098 -1.02364 D20 -3.11513 0.00002 0.00053 -0.00159 -0.00106 -3.11619 D21 1.06281 0.00002 0.00040 -0.00142 -0.00102 1.06179 D22 1.21159 -0.00004 0.00021 -0.00135 -0.00114 1.21045 D23 -0.88088 -0.00004 0.00034 -0.00157 -0.00122 -0.88211 D24 -2.98613 -0.00004 0.00022 -0.00140 -0.00118 -2.98731 D25 -3.10191 0.00001 0.00010 -0.00099 -0.00089 -3.10281 D26 1.08880 0.00000 0.00024 -0.00121 -0.00097 1.08783 D27 -1.01645 0.00000 0.00011 -0.00105 -0.00093 -1.01738 D28 -0.96719 -0.00009 -0.00467 0.00101 -0.00366 -0.97085 D29 -3.09606 -0.00003 -0.00457 0.00090 -0.00367 -3.09972 D30 1.14295 -0.00001 -0.00443 0.00085 -0.00358 1.13937 D31 0.97573 0.00004 -0.00076 0.00187 0.00112 0.97684 D32 -1.20091 -0.00001 -0.00047 0.00097 0.00050 -1.20041 D33 3.03577 -0.00005 -0.00117 0.00167 0.00050 3.03627 D34 3.13967 0.00007 -0.00043 0.00185 0.00141 3.14108 D35 0.96303 0.00002 -0.00015 0.00094 0.00080 0.96383 D36 -1.08347 -0.00002 -0.00085 0.00164 0.00080 -1.08267 D37 -1.12315 0.00002 -0.00081 0.00199 0.00118 -1.12198 D38 2.98339 -0.00003 -0.00053 0.00109 0.00056 2.98395 D39 0.93689 -0.00007 -0.00123 0.00179 0.00056 0.93745 D40 1.11267 0.00009 -0.00121 0.00508 0.00387 1.11655 D41 -0.96926 0.00006 -0.00102 0.00451 0.00349 -0.96577 D42 -3.07182 0.00007 -0.00112 0.00469 0.00357 -3.06825 D43 -1.06585 0.00001 -0.00090 0.00413 0.00323 -1.06262 D44 3.13539 -0.00002 -0.00071 0.00356 0.00286 3.13825 D45 1.03284 -0.00001 -0.00081 0.00374 0.00293 1.03577 D46 -3.06925 0.00001 -0.00112 0.00488 0.00376 -3.06548 D47 1.13200 -0.00002 -0.00093 0.00431 0.00338 1.13539 D48 -0.97056 -0.00001 -0.00103 0.00449 0.00346 -0.96710 D49 -1.22942 0.00017 0.00000 0.00298 0.00298 -1.22644 D50 0.86088 0.00004 -0.00050 0.00313 0.00263 0.86352 D51 2.89626 -0.00005 -0.00039 0.00275 0.00236 2.89862 D52 2.12235 -0.00014 -0.01158 -0.00458 -0.01617 2.10618 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.035306 0.001800 NO RMS Displacement 0.005054 0.001200 NO Predicted change in Energy=-4.786054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.810408 0.332929 1.947057 2 6 0 -1.217651 -0.550639 1.458046 3 1 0 -0.678078 -1.425445 1.820758 4 1 0 -2.264820 -0.644708 1.735943 5 6 0 -1.078380 -0.464700 -0.052244 6 6 0 0.367926 -0.433417 -0.543047 7 1 0 0.369293 -0.124945 -1.591688 8 1 0 0.729186 -1.462083 -0.508638 9 6 0 1.368640 0.426898 0.225553 10 1 0 1.383903 0.135863 1.278918 11 6 0 1.148239 1.921656 0.105831 12 1 0 0.193502 2.199144 0.546966 13 1 0 1.134183 2.226413 -0.940566 14 1 0 1.944153 2.458005 0.619401 15 6 0 -1.853010 -1.571425 -0.750171 16 1 0 -1.493445 -2.541680 -0.408747 17 1 0 -1.723262 -1.512658 -1.830709 18 1 0 -2.912919 -1.490987 -0.516194 19 8 0 -1.643997 0.825384 -0.512069 20 8 0 -2.874033 1.008166 -0.141312 21 8 0 2.683125 0.221444 -0.290167 22 8 0 3.104508 -1.091738 0.076777 23 1 0 3.264081 -1.484721 -0.786539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088885 0.000000 3 H 1.767863 1.089947 0.000000 4 H 1.765123 1.087493 1.770451 0.000000 5 C 2.169153 1.519131 2.142757 2.153523 0.000000 6 C 2.859435 2.555810 2.768721 3.488523 1.527634 7 H 3.758199 3.464171 3.799088 4.275727 2.140345 8 H 3.409231 2.913546 2.721731 3.830186 2.114323 9 C 2.778607 3.027130 3.188245 4.078193 2.619165 10 H 2.302226 2.696563 2.642544 3.759169 2.862779 11 C 3.122573 3.679424 4.180848 4.570828 3.267647 12 H 2.539852 3.222223 3.939522 3.942652 3.012109 13 H 3.962964 4.358495 4.923948 5.192328 3.595364 14 H 3.723738 4.444352 4.837410 5.346864 4.257818 15 C 3.462458 2.514340 2.830450 2.684987 1.520523 16 H 3.778853 2.743214 2.623261 2.965337 2.147840 17 H 4.302442 3.463673 3.799109 3.710476 2.162643 18 H 3.716830 2.766914 3.234216 2.491654 2.152684 19 O 2.642855 2.440607 3.382501 2.756837 1.481783 20 O 3.012603 2.780543 3.820261 2.574339 2.324143 21 O 4.149984 4.343778 4.297200 5.416411 3.830968 22 O 4.566639 4.569655 4.178611 5.637585 4.231592 23 H 5.232385 5.098685 4.726746 6.134924 4.520685 6 7 8 9 10 6 C 0.000000 7 H 1.093072 0.000000 8 H 1.090801 1.757970 0.000000 9 C 1.527193 2.146064 2.125132 0.000000 10 H 2.162370 3.055787 2.485446 1.092937 0.000000 11 C 2.564430 2.770723 3.464515 1.515656 2.149587 12 H 2.854633 3.163248 3.847835 2.150607 2.491974 13 H 2.796403 2.556933 3.735718 2.157095 3.059227 14 H 3.492291 3.747097 4.256255 2.147493 2.478141 15 C 2.504100 2.781921 2.595772 3.914634 4.184452 16 H 2.815584 3.272575 2.472974 4.172089 4.277451 17 H 2.682518 2.522234 2.786563 4.189266 4.694878 18 H 3.447190 3.714252 3.642228 4.749760 4.932722 19 O 2.373473 2.474276 3.296137 3.127117 3.584865 20 O 3.570693 3.729168 4.384090 4.297992 4.572525 21 O 2.419285 2.677268 2.588410 1.426902 2.038952 22 O 2.882092 3.346621 2.474272 2.311196 2.431590 23 H 3.090670 3.298038 2.550183 2.875989 3.229160 11 12 13 14 15 11 C 0.000000 12 H 1.087714 0.000000 13 H 1.089964 1.760221 0.000000 14 H 1.088533 1.771167 1.772903 0.000000 15 C 4.684212 4.481959 4.835612 5.703549 0.000000 16 H 5.211973 5.121971 5.470099 6.153944 1.089611 17 H 4.877522 4.806745 4.789364 5.934572 1.089886 18 H 5.340978 4.939354 5.511641 6.362017 1.088404 19 O 3.062711 2.526890 3.140825 4.101280 2.417658 20 O 4.132096 3.361833 4.264824 5.088775 2.840332 21 O 2.324524 3.287904 2.615749 2.524995 4.899235 22 O 3.592823 4.418703 3.990902 3.773797 5.048854 23 H 4.108103 4.977705 4.281671 4.389073 5.117954 16 17 18 19 20 16 H 0.000000 17 H 1.770220 0.000000 18 H 1.769296 1.773049 0.000000 19 O 3.372012 2.685431 2.641165 0.000000 20 O 3.818239 3.245442 2.527412 1.297635 0.000000 21 O 5.009257 4.979621 5.856553 4.374697 5.614543 22 O 4.845538 5.207979 6.059740 5.154649 6.340356 23 H 4.888143 5.095553 6.182916 5.431496 6.656368 21 22 23 21 O 0.000000 22 O 1.427115 0.000000 23 H 1.869463 0.961880 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.818025 0.471634 1.959529 2 6 0 -1.224058 -0.448003 1.541109 3 1 0 -0.676812 -1.290575 1.963694 4 1 0 -2.268514 -0.526320 1.833715 5 6 0 -1.096898 -0.474342 0.027538 6 6 0 0.345390 -0.472524 -0.475919 7 1 0 0.336957 -0.243186 -1.544627 8 1 0 0.712668 -1.493926 -0.367789 9 6 0 1.347149 0.447774 0.218234 10 1 0 1.372150 0.236260 1.290217 11 6 0 1.117453 1.928300 -0.010880 12 1 0 0.164598 2.233147 0.416037 13 1 0 1.093636 2.154025 -1.076949 14 1 0 1.914275 2.505476 0.454788 15 6 0 -1.870657 -1.633949 -0.579586 16 1 0 -1.503040 -2.574195 -0.169652 17 1 0 -1.749560 -1.655352 -1.662513 18 1 0 -2.929168 -1.541590 -0.343693 19 8 0 -1.673264 0.774965 -0.522656 20 8 0 -2.901415 0.978737 -0.156626 21 8 0 2.658758 0.210996 -0.291342 22 8 0 3.090310 -1.069001 0.169124 23 1 0 3.245436 -1.524523 -0.663732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205065 0.7665088 0.6633873 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 599.5536233917 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 = 599.5375018753 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000852 -0.000095 0.000089 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184616370 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016921 -0.000042477 -0.000028627 2 6 0.000023549 0.000024171 0.000001907 3 1 -0.000023632 0.000037570 -0.000013444 4 1 0.000044503 0.000010142 -0.000011009 5 6 -0.000011907 -0.000022446 0.000052481 6 6 0.000014562 0.000028285 0.000000962 7 1 -0.000004293 -0.000010551 0.000053028 8 1 -0.000029415 0.000068781 0.000006868 9 6 -0.000121879 0.000000790 -0.000035942 10 1 -0.000002726 0.000015000 -0.000038641 11 6 -0.000055068 0.000038465 -0.000020297 12 1 0.000028534 -0.000013331 -0.000002353 13 1 -0.000008674 -0.000022418 0.000053683 14 1 -0.000038455 -0.000035066 -0.000016376 15 6 -0.000003795 0.000015816 -0.000024487 16 1 -0.000012703 0.000058345 -0.000019066 17 1 -0.000010427 -0.000001775 0.000057457 18 1 0.000038000 -0.000011069 -0.000016223 19 8 -0.000143792 0.000037895 0.000064886 20 8 0.000275227 -0.000100155 -0.000067931 21 8 0.000014143 -0.000020999 0.000023567 22 8 0.000045569 -0.000107566 -0.000220500 23 1 -0.000000398 0.000052594 0.000200057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275227 RMS 0.000064228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294283 RMS 0.000054015 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.30D-06 DEPred=-4.79D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 1.4948D+00 6.9469D-02 Trust test= 8.97D-01 RLast= 2.32D-02 DXMaxT set to 8.89D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00296 0.00354 0.00368 0.00406 Eigenvalues --- 0.00469 0.00548 0.01141 0.03186 0.03903 Eigenvalues --- 0.04174 0.04702 0.05039 0.05553 0.05599 Eigenvalues --- 0.05649 0.05668 0.05738 0.05752 0.06527 Eigenvalues --- 0.07315 0.07907 0.09187 0.12855 0.15694 Eigenvalues --- 0.15950 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16040 0.16098 0.16494 0.16706 Eigenvalues --- 0.16890 0.17278 0.20431 0.24781 0.26496 Eigenvalues --- 0.27391 0.28945 0.29582 0.30002 0.30319 Eigenvalues --- 0.31304 0.33849 0.33923 0.34100 0.34158 Eigenvalues --- 0.34170 0.34175 0.34201 0.34261 0.34364 Eigenvalues --- 0.34378 0.34442 0.35021 0.35767 0.36661 Eigenvalues --- 0.42003 0.53426 0.59861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.40492599D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83885 0.09749 0.03697 0.01924 0.00745 Iteration 1 RMS(Cart)= 0.00190321 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00005 -0.00004 -0.00010 -0.00014 2.05756 R2 2.05970 -0.00005 -0.00005 -0.00007 -0.00012 2.05959 R3 2.05506 -0.00005 -0.00004 -0.00009 -0.00013 2.05494 R4 2.87074 -0.00005 0.00003 -0.00021 -0.00017 2.87057 R5 2.88681 -0.00015 -0.00005 -0.00036 -0.00041 2.88640 R6 2.87337 -0.00005 -0.00003 -0.00010 -0.00013 2.87324 R7 2.80016 -0.00010 -0.00012 -0.00008 -0.00020 2.79996 R8 2.06561 -0.00005 -0.00004 -0.00012 -0.00015 2.06545 R9 2.06131 -0.00007 -0.00007 -0.00012 -0.00018 2.06113 R10 2.88598 -0.00017 0.00003 -0.00058 -0.00055 2.88543 R11 2.06535 -0.00004 -0.00004 -0.00008 -0.00011 2.06524 R12 2.86417 -0.00002 0.00001 -0.00009 -0.00007 2.86410 R13 2.69645 0.00006 -0.00019 0.00034 0.00014 2.69660 R14 2.05548 -0.00003 -0.00005 -0.00003 -0.00008 2.05540 R15 2.05973 -0.00006 -0.00002 -0.00014 -0.00016 2.05958 R16 2.05703 -0.00005 -0.00005 -0.00008 -0.00013 2.05690 R17 2.05907 -0.00006 -0.00004 -0.00012 -0.00016 2.05890 R18 2.05959 -0.00006 -0.00004 -0.00011 -0.00015 2.05943 R19 2.05679 -0.00004 -0.00004 -0.00006 -0.00010 2.05668 R20 2.45217 -0.00029 -0.00034 0.00002 -0.00032 2.45186 R21 2.69686 0.00006 0.00005 0.00010 0.00015 2.69701 R22 1.81769 -0.00020 -0.00012 -0.00024 -0.00035 1.81734 A1 1.89302 0.00000 -0.00002 0.00002 0.00000 1.89302 A2 1.89185 0.00000 -0.00004 0.00002 -0.00002 1.89183 A3 1.94581 -0.00001 -0.00009 0.00007 -0.00002 1.94579 A4 1.89887 0.00000 0.00001 0.00002 0.00003 1.89891 A5 1.90801 0.00000 0.00006 -0.00005 0.00001 1.90802 A6 1.92541 0.00000 0.00008 -0.00008 0.00000 1.92541 A7 1.99037 -0.00001 -0.00001 -0.00006 -0.00007 1.99030 A8 1.94814 0.00002 0.00003 0.00033 0.00036 1.94850 A9 1.89945 0.00001 -0.00004 0.00005 0.00001 1.89946 A10 1.92811 0.00001 -0.00004 0.00015 0.00011 1.92823 A11 1.81714 -0.00003 0.00003 -0.00040 -0.00038 1.81677 A12 1.87213 0.00000 0.00003 -0.00013 -0.00010 1.87203 A13 1.89145 0.00004 -0.00002 0.00004 0.00002 1.89147 A14 1.85887 0.00004 0.00005 0.00020 0.00025 1.85912 A15 2.06034 -0.00014 0.00009 -0.00063 -0.00054 2.05980 A16 1.87128 -0.00002 -0.00005 0.00020 0.00015 1.87142 A17 1.89972 0.00004 -0.00005 0.00013 0.00008 1.89980 A18 1.87376 0.00005 -0.00004 0.00014 0.00010 1.87386 A19 1.92218 0.00003 0.00002 -0.00010 -0.00007 1.92211 A20 2.00482 -0.00008 -0.00017 0.00006 -0.00011 2.00471 A21 1.91838 0.00001 0.00003 0.00008 0.00010 1.91849 A22 1.91854 0.00000 -0.00011 -0.00007 -0.00018 1.91836 A23 1.87249 -0.00003 -0.00002 -0.00015 -0.00016 1.87232 A24 1.82080 0.00007 0.00027 0.00018 0.00045 1.82125 A25 1.92538 -0.00001 -0.00009 0.00005 -0.00004 1.92534 A26 1.93206 0.00000 -0.00006 0.00006 0.00000 1.93206 A27 1.92020 -0.00001 0.00016 -0.00027 -0.00011 1.92009 A28 1.88252 0.00001 -0.00003 0.00012 0.00008 1.88261 A29 1.90154 0.00000 0.00005 -0.00011 -0.00006 1.90148 A30 1.90139 0.00001 -0.00003 0.00016 0.00013 1.90151 A31 1.91366 -0.00001 -0.00006 0.00000 -0.00006 1.91360 A32 1.93390 0.00000 -0.00001 0.00003 0.00002 1.93391 A33 1.92159 0.00002 0.00011 -0.00002 0.00009 1.92169 A34 1.89588 0.00000 -0.00002 0.00000 -0.00002 1.89586 A35 1.89632 0.00000 -0.00001 0.00002 0.00001 1.89633 A36 1.90189 -0.00001 0.00000 -0.00004 -0.00004 1.90185 A37 1.97774 -0.00015 0.00008 -0.00046 -0.00039 1.97735 A38 1.88764 0.00008 0.00003 -0.00014 -0.00011 1.88753 A39 1.76619 0.00008 0.00015 -0.00003 0.00011 1.76630 D1 1.11294 -0.00002 0.00057 -0.00125 -0.00068 1.11226 D2 -2.96994 0.00000 0.00054 -0.00081 -0.00027 -2.97021 D3 -0.90706 0.00002 0.00056 -0.00074 -0.00018 -0.90723 D4 -0.97991 -0.00002 0.00061 -0.00128 -0.00067 -0.98058 D5 1.22040 0.00000 0.00058 -0.00085 -0.00026 1.22014 D6 -2.99990 0.00002 0.00061 -0.00077 -0.00017 -3.00007 D7 -3.06731 -0.00003 0.00051 -0.00123 -0.00071 -3.06802 D8 -0.86700 0.00000 0.00048 -0.00079 -0.00031 -0.86731 D9 1.19589 0.00001 0.00051 -0.00072 -0.00021 1.19567 D10 -2.89956 0.00002 0.00011 -0.00013 -0.00001 -2.89957 D11 1.37531 0.00000 0.00016 -0.00048 -0.00032 1.37499 D12 -0.73121 0.00000 0.00010 -0.00040 -0.00030 -0.73151 D13 1.17285 0.00000 0.00011 -0.00065 -0.00055 1.17230 D14 -0.83546 -0.00002 0.00015 -0.00100 -0.00085 -0.83632 D15 -2.94199 -0.00002 0.00010 -0.00093 -0.00083 -2.94282 D16 -0.83199 0.00001 0.00008 -0.00036 -0.00028 -0.83227 D17 -2.84031 -0.00001 0.00012 -0.00071 -0.00059 -2.84089 D18 1.33636 -0.00001 0.00007 -0.00063 -0.00056 1.33579 D19 -1.02364 0.00000 -0.00001 -0.00057 -0.00058 -1.02422 D20 -3.11619 0.00000 0.00006 -0.00059 -0.00053 -3.11672 D21 1.06179 0.00000 0.00000 -0.00055 -0.00055 1.06124 D22 1.21045 0.00001 -0.00003 -0.00027 -0.00030 1.21015 D23 -0.88211 0.00001 0.00005 -0.00030 -0.00024 -0.88235 D24 -2.98731 0.00001 -0.00001 -0.00025 -0.00027 -2.98758 D25 -3.10281 -0.00002 0.00000 -0.00074 -0.00074 -3.10354 D26 1.08783 -0.00002 0.00008 -0.00076 -0.00068 1.08714 D27 -1.01738 -0.00002 0.00001 -0.00072 -0.00071 -1.01809 D28 -0.97085 -0.00003 0.00008 -0.00417 -0.00409 -0.97494 D29 -3.09972 0.00000 0.00009 -0.00390 -0.00381 -3.10353 D30 1.13937 0.00000 0.00011 -0.00382 -0.00371 1.13566 D31 0.97684 0.00000 -0.00067 0.00217 0.00150 0.97835 D32 -1.20041 0.00004 -0.00041 0.00230 0.00189 -1.19852 D33 3.03627 -0.00001 -0.00066 0.00198 0.00132 3.03759 D34 3.14108 -0.00002 -0.00067 0.00185 0.00118 -3.14092 D35 0.96383 0.00002 -0.00040 0.00198 0.00157 0.96540 D36 -1.08267 -0.00003 -0.00065 0.00166 0.00100 -1.08167 D37 -1.12198 0.00001 -0.00077 0.00222 0.00145 -1.12052 D38 2.98395 0.00004 -0.00050 0.00235 0.00184 2.98579 D39 0.93745 0.00000 -0.00076 0.00203 0.00127 0.93872 D40 1.11655 -0.00001 -0.00126 0.00226 0.00100 1.11754 D41 -0.96577 -0.00001 -0.00113 0.00204 0.00092 -0.96485 D42 -3.06825 -0.00002 -0.00115 0.00198 0.00083 -3.06742 D43 -1.06262 0.00002 -0.00107 0.00240 0.00133 -1.06129 D44 3.13825 0.00002 -0.00094 0.00218 0.00125 3.13950 D45 1.03577 0.00001 -0.00096 0.00212 0.00116 1.03693 D46 -3.06548 0.00001 -0.00114 0.00251 0.00137 -3.06412 D47 1.13539 0.00001 -0.00101 0.00229 0.00129 1.13667 D48 -0.96710 0.00000 -0.00103 0.00223 0.00120 -0.96590 D49 -1.22644 -0.00002 -0.00088 0.00140 0.00052 -1.22592 D50 0.86352 0.00000 -0.00084 0.00123 0.00039 0.86391 D51 2.89862 0.00002 -0.00085 0.00117 0.00032 2.89895 D52 2.10618 0.00004 0.00298 0.00266 0.00564 2.11182 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010071 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-6.508563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.808854 0.333507 1.946728 2 6 0 -1.217236 -0.549711 1.458196 3 1 0 -0.678745 -1.424980 1.821213 4 1 0 -2.264432 -0.642306 1.736231 5 6 0 -1.078030 -0.464599 -0.052055 6 6 0 0.368087 -0.434404 -0.542808 7 1 0 0.369649 -0.126485 -1.591528 8 1 0 0.729064 -1.463043 -0.507680 9 6 0 1.368434 0.426081 0.225503 10 1 0 1.384258 0.134668 1.278692 11 6 0 1.146663 1.920671 0.106700 12 1 0 0.192456 2.197186 0.549482 13 1 0 1.130748 2.225799 -0.939475 14 1 0 1.942894 2.457317 0.619321 15 6 0 -1.853611 -1.570635 -0.749865 16 1 0 -1.494607 -2.541080 -0.408667 17 1 0 -1.724126 -1.511866 -1.830353 18 1 0 -2.913363 -1.489553 -0.515649 19 8 0 -1.642257 0.825794 -0.512375 20 8 0 -2.873444 1.007460 -0.145503 21 8 0 2.682976 0.221468 -0.290614 22 8 0 3.104800 -1.091910 0.075428 23 1 0 3.269410 -1.482624 -0.787764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088813 0.000000 3 H 1.767755 1.089886 0.000000 4 H 1.765001 1.087427 1.770368 0.000000 5 C 2.169001 1.519040 2.142637 2.153392 0.000000 6 C 2.858788 2.555497 2.768699 3.488180 1.527417 7 H 3.757621 3.463833 3.798950 4.275328 2.140109 8 H 3.408358 2.913234 2.721603 3.830113 2.114254 9 C 2.777007 3.026118 3.188049 4.076943 2.618307 10 H 2.301206 2.695991 2.642502 3.758453 2.862320 11 C 3.119108 3.676594 4.179121 4.567252 3.265574 12 H 2.535393 3.218452 3.936544 3.937942 3.010163 13 H 3.958913 4.354918 4.921774 5.187743 3.592277 14 H 3.720846 4.442111 4.836297 5.343851 4.256092 15 C 3.462497 2.514516 2.830542 2.685375 1.520454 16 H 3.779074 2.743659 2.623676 2.966238 2.147669 17 H 4.302263 3.463702 3.799251 3.710605 2.162533 18 H 3.716962 2.766987 3.233978 2.491968 2.152649 19 O 2.642744 2.440452 3.382303 2.756564 1.481675 20 O 3.015655 2.782024 3.821183 2.575567 2.323618 21 O 4.148629 4.343352 4.297880 5.415815 3.830504 22 O 4.566209 4.570123 4.180181 5.638179 4.231529 23 H 5.235267 5.103397 4.732654 6.140040 4.525249 6 7 8 9 10 6 C 0.000000 7 H 1.092991 0.000000 8 H 1.090704 1.757922 0.000000 9 C 1.526902 2.145810 2.124885 0.000000 10 H 2.162016 3.055454 2.484570 1.092877 0.000000 11 C 2.564063 2.771025 3.464300 1.515617 2.149377 12 H 2.854682 3.164611 3.847442 2.150511 2.491208 13 H 2.795654 2.556890 3.735687 2.157002 3.058981 14 H 3.491792 3.746864 4.255906 2.147329 2.478214 15 C 2.503964 2.781519 2.596235 3.914050 4.184125 16 H 2.815263 3.271831 2.473192 4.171716 4.277228 17 H 2.682545 2.521945 2.787470 4.188807 4.694602 18 H 3.447027 3.713978 3.642533 4.748973 4.932272 19 O 2.372869 2.473696 3.295749 3.125459 3.584044 20 O 3.569922 3.727528 4.383220 4.297577 4.573634 21 O 2.419190 2.676739 2.588912 1.426977 2.038853 22 O 2.881688 3.345421 2.474243 2.311230 2.431584 23 H 3.094583 3.300571 2.555815 2.878120 3.231048 11 12 13 14 15 11 C 0.000000 12 H 1.087670 0.000000 13 H 1.089881 1.760171 0.000000 14 H 1.088464 1.771039 1.772858 0.000000 15 C 4.682368 4.480086 4.832729 5.701975 0.000000 16 H 5.210483 5.120097 5.467850 6.152816 1.089524 17 H 4.876055 4.805618 4.786868 5.933157 1.089805 18 H 5.338610 4.936867 5.508022 6.359967 1.088351 19 O 3.059426 2.524763 3.135600 4.098282 2.417425 20 O 4.130232 3.361278 4.260081 5.087647 2.837585 21 O 2.324953 3.288147 2.616826 2.524822 4.899302 22 O 3.593177 4.418667 3.991754 3.773971 5.049369 23 H 4.109567 4.979646 4.283608 4.388926 5.123917 16 17 18 19 20 16 H 0.000000 17 H 1.770071 0.000000 18 H 1.769188 1.772916 0.000000 19 O 3.371705 2.684850 2.641316 0.000000 20 O 3.816096 3.241397 2.524614 1.297466 0.000000 21 O 5.009771 4.979738 5.856385 4.372874 5.613612 22 O 4.846544 5.208348 6.060180 5.153412 6.339997 23 H 4.894885 5.101299 6.188763 5.434069 6.659405 21 22 23 21 O 0.000000 22 O 1.427194 0.000000 23 H 1.869490 0.961693 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.816294 0.472169 1.959741 2 6 0 -1.223346 -0.447186 1.541879 3 1 0 -0.676900 -1.290075 1.964710 4 1 0 -2.267757 -0.524253 1.834732 5 6 0 -1.096556 -0.474340 0.028384 6 6 0 0.345444 -0.473289 -0.475243 7 1 0 0.336934 -0.244523 -1.543991 8 1 0 0.712695 -1.494528 -0.366458 9 6 0 1.346772 0.447388 0.218390 10 1 0 1.372606 0.235508 1.290220 11 6 0 1.115336 1.927754 -0.009755 12 1 0 0.163051 2.231550 0.419066 13 1 0 1.089386 2.153836 -1.075614 14 1 0 1.912434 2.505342 0.454766 15 6 0 -1.871136 -1.633438 -0.578490 16 1 0 -1.503784 -2.573805 -0.168826 17 1 0 -1.750524 -1.654824 -1.661390 18 1 0 -2.929465 -1.540651 -0.342188 19 8 0 -1.671931 0.775109 -0.522236 20 8 0 -2.901227 0.977203 -0.159733 21 8 0 2.658376 0.211706 -0.291916 22 8 0 3.090746 -1.068447 0.167589 23 1 0 3.250824 -1.521649 -0.665380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2216484 0.7666502 0.6636196 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 599.6305465119 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 = 599.6144235703 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000028 -0.000094 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184616813 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007103 -0.000014809 -0.000001966 2 6 -0.000005925 0.000019338 -0.000007924 3 1 -0.000010481 0.000004545 0.000006025 4 1 -0.000011042 -0.000000296 -0.000000311 5 6 -0.000012634 -0.000014656 -0.000064257 6 6 0.000023016 -0.000029785 0.000001299 7 1 0.000000302 -0.000003330 0.000006095 8 1 -0.000000379 0.000015464 -0.000008193 9 6 -0.000012362 -0.000018035 -0.000006944 10 1 0.000004404 0.000001758 0.000007176 11 6 0.000022813 0.000014318 -0.000015701 12 1 0.000026504 -0.000000872 -0.000000916 13 1 -0.000010544 0.000005992 0.000010545 14 1 -0.000001716 -0.000001428 0.000000411 15 6 -0.000003544 -0.000014632 0.000030610 16 1 0.000005346 0.000003492 -0.000003073 17 1 0.000005446 0.000006870 0.000008214 18 1 0.000017192 -0.000010198 -0.000009103 19 8 -0.000123301 0.000011756 0.000044516 20 8 0.000098670 0.000005579 -0.000005815 21 8 -0.000002495 0.000030377 -0.000007986 22 8 0.000007400 -0.000028522 -0.000004067 23 1 -0.000009567 0.000017073 0.000021366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123301 RMS 0.000024534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094381 RMS 0.000018872 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.43D-07 DEPred=-6.51D-07 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.09D-02 DXMaxT set to 8.89D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00295 0.00355 0.00377 0.00406 Eigenvalues --- 0.00496 0.00631 0.01163 0.03188 0.03885 Eigenvalues --- 0.04222 0.04733 0.04977 0.05553 0.05598 Eigenvalues --- 0.05622 0.05665 0.05739 0.05754 0.06676 Eigenvalues --- 0.07420 0.07940 0.09180 0.12862 0.15688 Eigenvalues --- 0.15860 0.15995 0.16000 0.16000 0.16006 Eigenvalues --- 0.16019 0.16061 0.16160 0.16502 0.16802 Eigenvalues --- 0.16899 0.18059 0.20552 0.24864 0.26065 Eigenvalues --- 0.27439 0.28882 0.29584 0.30077 0.30585 Eigenvalues --- 0.31466 0.33731 0.33933 0.34113 0.34128 Eigenvalues --- 0.34165 0.34184 0.34191 0.34261 0.34330 Eigenvalues --- 0.34373 0.34584 0.34946 0.36677 0.37226 Eigenvalues --- 0.41548 0.51716 0.59214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.11758081D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73307 0.26940 -0.00282 -0.01684 0.01719 Iteration 1 RMS(Cart)= 0.00105515 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00002 0.00002 -0.00008 -0.00006 2.05750 R2 2.05959 -0.00001 0.00001 -0.00005 -0.00004 2.05955 R3 2.05494 0.00001 0.00002 -0.00002 -0.00001 2.05493 R4 2.87057 0.00000 0.00003 -0.00006 -0.00004 2.87053 R5 2.88640 0.00004 0.00009 -0.00010 -0.00001 2.88639 R6 2.87324 -0.00001 0.00002 -0.00009 -0.00007 2.87318 R7 2.79996 0.00001 0.00003 -0.00005 -0.00003 2.79993 R8 2.06545 -0.00001 0.00001 -0.00006 -0.00005 2.06541 R9 2.06113 -0.00001 0.00002 -0.00010 -0.00007 2.06106 R10 2.88543 0.00003 0.00010 -0.00018 -0.00007 2.88536 R11 2.06524 0.00001 0.00001 -0.00001 -0.00001 2.06523 R12 2.86410 0.00001 -0.00001 0.00003 0.00002 2.86413 R13 2.69660 -0.00001 -0.00008 0.00010 0.00002 2.69662 R14 2.05540 -0.00002 0.00001 -0.00008 -0.00007 2.05533 R15 2.05958 -0.00001 0.00002 -0.00008 -0.00005 2.05952 R16 2.05690 0.00000 0.00001 -0.00004 -0.00003 2.05687 R17 2.05890 0.00000 0.00002 -0.00006 -0.00004 2.05886 R18 2.05943 -0.00001 0.00002 -0.00007 -0.00005 2.05938 R19 2.05668 -0.00002 0.00000 -0.00006 -0.00006 2.05663 R20 2.45186 -0.00009 0.00001 -0.00019 -0.00018 2.45167 R21 2.69701 0.00001 -0.00008 0.00016 0.00009 2.69709 R22 1.81734 -0.00003 0.00004 -0.00016 -0.00012 1.81722 A1 1.89302 -0.00001 0.00000 -0.00001 -0.00001 1.89302 A2 1.89183 0.00000 0.00000 -0.00002 -0.00002 1.89181 A3 1.94579 0.00001 0.00000 0.00002 0.00002 1.94581 A4 1.89891 0.00000 0.00000 -0.00002 -0.00003 1.89888 A5 1.90802 0.00001 0.00000 0.00007 0.00007 1.90809 A6 1.92541 -0.00001 0.00000 -0.00004 -0.00004 1.92536 A7 1.99030 0.00003 0.00002 0.00006 0.00008 1.99038 A8 1.94850 -0.00001 -0.00008 0.00007 -0.00001 1.94849 A9 1.89946 -0.00004 -0.00006 -0.00013 -0.00019 1.89927 A10 1.92823 -0.00003 -0.00004 -0.00003 -0.00007 1.92816 A11 1.81677 0.00002 0.00010 -0.00003 0.00007 1.81684 A12 1.87203 0.00003 0.00008 0.00006 0.00014 1.87217 A13 1.89147 -0.00002 -0.00004 0.00006 0.00002 1.89149 A14 1.85912 -0.00002 0.00001 -0.00004 -0.00003 1.85909 A15 2.05980 0.00007 0.00014 -0.00005 0.00009 2.05989 A16 1.87142 0.00001 -0.00004 0.00000 -0.00004 1.87138 A17 1.89980 -0.00002 -0.00005 0.00006 0.00001 1.89981 A18 1.87386 -0.00002 -0.00003 -0.00003 -0.00006 1.87380 A19 1.92211 -0.00001 0.00003 0.00001 0.00003 1.92214 A20 2.00471 0.00005 -0.00003 0.00023 0.00020 2.00491 A21 1.91849 -0.00001 0.00001 -0.00007 -0.00006 1.91843 A22 1.91836 -0.00001 0.00001 -0.00004 -0.00003 1.91833 A23 1.87232 0.00001 0.00003 -0.00016 -0.00013 1.87219 A24 1.82125 -0.00003 -0.00004 0.00000 -0.00004 1.82121 A25 1.92534 0.00000 -0.00001 0.00000 -0.00002 1.92532 A26 1.93206 0.00002 -0.00003 0.00013 0.00010 1.93217 A27 1.92009 0.00000 0.00006 -0.00012 -0.00006 1.92003 A28 1.88261 -0.00001 -0.00001 0.00002 0.00000 1.88261 A29 1.90148 0.00000 0.00002 -0.00010 -0.00008 1.90140 A30 1.90151 0.00000 -0.00003 0.00007 0.00005 1.90156 A31 1.91360 -0.00001 0.00000 -0.00005 -0.00004 1.91355 A32 1.93391 -0.00002 -0.00001 -0.00007 -0.00008 1.93383 A33 1.92169 0.00002 0.00000 0.00013 0.00013 1.92181 A34 1.89586 0.00001 0.00000 -0.00002 -0.00002 1.89584 A35 1.89633 0.00000 0.00000 0.00002 0.00002 1.89635 A36 1.90185 0.00000 0.00001 -0.00002 0.00000 1.90185 A37 1.97735 0.00002 0.00017 -0.00028 -0.00010 1.97725 A38 1.88753 -0.00002 -0.00002 -0.00011 -0.00013 1.88740 A39 1.76630 -0.00001 -0.00005 -0.00001 -0.00006 1.76625 D1 1.11226 0.00001 0.00034 -0.00071 -0.00037 1.11189 D2 -2.97021 -0.00001 0.00022 -0.00064 -0.00042 -2.97063 D3 -0.90723 0.00000 0.00024 -0.00061 -0.00037 -0.90761 D4 -0.98058 0.00001 0.00033 -0.00075 -0.00042 -0.98100 D5 1.22014 -0.00002 0.00022 -0.00069 -0.00047 1.21967 D6 -3.00007 -0.00001 0.00023 -0.00066 -0.00043 -3.00050 D7 -3.06802 0.00001 0.00033 -0.00074 -0.00041 -3.06843 D8 -0.86731 -0.00001 0.00022 -0.00068 -0.00046 -0.86776 D9 1.19567 0.00000 0.00023 -0.00065 -0.00041 1.19526 D10 -2.89957 0.00000 -0.00012 0.00026 0.00013 -2.89944 D11 1.37499 0.00001 -0.00006 0.00025 0.00019 1.37518 D12 -0.73151 0.00001 -0.00012 0.00036 0.00024 -0.73127 D13 1.17230 0.00001 0.00001 0.00014 0.00015 1.17246 D14 -0.83632 0.00002 0.00007 0.00013 0.00021 -0.83611 D15 -2.94282 0.00002 0.00001 0.00024 0.00026 -2.94256 D16 -0.83227 -0.00002 -0.00012 0.00010 -0.00001 -0.83229 D17 -2.84089 -0.00001 -0.00006 0.00010 0.00004 -2.84085 D18 1.33579 -0.00001 -0.00011 0.00020 0.00009 1.33588 D19 -1.02422 -0.00002 0.00008 -0.00058 -0.00050 -1.02472 D20 -3.11672 -0.00001 0.00009 -0.00048 -0.00040 -3.11711 D21 1.06124 -0.00002 0.00008 -0.00050 -0.00042 1.06082 D22 1.21015 -0.00001 0.00001 -0.00047 -0.00046 1.20969 D23 -0.88235 0.00000 0.00002 -0.00038 -0.00036 -0.88271 D24 -2.98758 0.00000 0.00001 -0.00040 -0.00039 -2.98797 D25 -3.10354 0.00001 0.00015 -0.00049 -0.00034 -3.10389 D26 1.08714 0.00002 0.00016 -0.00040 -0.00024 1.08690 D27 -1.01809 0.00002 0.00015 -0.00042 -0.00027 -1.01835 D28 -0.97494 0.00004 0.00152 0.00172 0.00324 -0.97170 D29 -3.10353 0.00001 0.00147 0.00174 0.00321 -3.10032 D30 1.13566 0.00002 0.00143 0.00176 0.00320 1.13886 D31 0.97835 0.00000 -0.00018 -0.00076 -0.00094 0.97741 D32 -1.19852 -0.00002 -0.00018 -0.00089 -0.00108 -1.19960 D33 3.03759 0.00000 -0.00011 -0.00100 -0.00111 3.03648 D34 -3.14092 0.00001 -0.00017 -0.00066 -0.00083 3.14144 D35 0.96540 -0.00001 -0.00017 -0.00079 -0.00097 0.96443 D36 -1.08167 0.00001 -0.00010 -0.00090 -0.00100 -1.08267 D37 -1.12052 0.00000 -0.00026 -0.00064 -0.00090 -1.12142 D38 2.98579 -0.00002 -0.00027 -0.00078 -0.00104 2.98475 D39 0.93872 -0.00001 -0.00019 -0.00088 -0.00108 0.93764 D40 1.11754 0.00001 -0.00046 0.00163 0.00116 1.11871 D41 -0.96485 0.00001 -0.00042 0.00152 0.00110 -0.96375 D42 -3.06742 0.00001 -0.00040 0.00142 0.00102 -3.06640 D43 -1.06129 0.00000 -0.00048 0.00147 0.00099 -1.06030 D44 3.13950 -0.00001 -0.00044 0.00137 0.00093 3.14043 D45 1.03693 -0.00001 -0.00042 0.00127 0.00085 1.03777 D46 -3.06412 0.00001 -0.00050 0.00168 0.00118 -3.06294 D47 1.13667 0.00001 -0.00046 0.00157 0.00112 1.13779 D48 -0.96590 0.00000 -0.00044 0.00147 0.00103 -0.96486 D49 -1.22592 0.00001 -0.00029 0.00030 0.00001 -1.22591 D50 0.86391 0.00000 -0.00023 0.00017 -0.00006 0.86385 D51 2.89895 -0.00002 -0.00023 0.00006 -0.00017 2.89878 D52 2.11182 -0.00001 -0.00154 0.00196 0.00042 2.11223 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006781 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-2.038423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.809018 0.333004 1.946603 2 6 0 -1.217398 -0.550096 1.457928 3 1 0 -0.679000 -1.425427 1.820875 4 1 0 -2.264607 -0.642672 1.735905 5 6 0 -1.078190 -0.464760 -0.052291 6 6 0 0.367884 -0.433997 -0.543121 7 1 0 0.369312 -0.125830 -1.591741 8 1 0 0.729120 -1.462515 -0.508307 9 6 0 1.368113 0.426443 0.225320 10 1 0 1.383472 0.135359 1.278603 11 6 0 1.147105 1.921119 0.106019 12 1 0 0.193384 2.198341 0.549314 13 1 0 1.130699 2.225913 -0.940218 14 1 0 1.943922 2.457469 0.618002 15 6 0 -1.853307 -1.571006 -0.750208 16 1 0 -1.493555 -2.541307 -0.409458 17 1 0 -1.724102 -1.511766 -1.830677 18 1 0 -2.913035 -1.490735 -0.515742 19 8 0 -1.642924 0.825542 -0.512198 20 8 0 -2.872839 1.008203 -0.141915 21 8 0 2.682822 0.221127 -0.290120 22 8 0 3.103839 -1.092333 0.076735 23 1 0 3.269041 -1.483320 -0.786150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088781 0.000000 3 H 1.767708 1.089865 0.000000 4 H 1.764957 1.087423 1.770332 0.000000 5 C 2.168976 1.519020 2.142658 2.153341 0.000000 6 C 2.858690 2.555541 2.769002 3.488196 1.527413 7 H 3.757508 3.463832 3.799192 4.275264 2.140104 8 H 3.408274 2.913334 2.721996 3.830278 2.114198 9 C 2.776949 3.026188 3.188399 4.076950 2.618341 10 H 2.300500 2.695650 2.642707 3.758050 2.862028 11 C 3.120301 3.677695 4.180282 4.568296 3.266408 12 H 2.537067 3.220216 3.938224 3.939679 3.011799 13 H 3.959715 4.355558 4.922492 5.188305 3.592677 14 H 3.722528 4.443520 4.837717 5.345306 4.256980 15 C 3.462453 2.514458 2.830310 2.685466 1.520420 16 H 3.779057 2.743777 2.623561 2.966802 2.147590 17 H 4.302139 3.463593 3.799148 3.710522 2.162425 18 H 3.716994 2.766831 3.233412 2.491903 2.152688 19 O 2.642668 2.440256 3.382195 2.756104 1.481661 20 O 3.012832 2.779978 3.819428 2.573236 2.323449 21 O 4.148300 4.343060 4.297591 5.415531 3.830434 22 O 4.564915 4.568895 4.178857 5.636955 4.230824 23 H 5.234266 5.102443 4.731486 6.139113 4.524869 6 7 8 9 10 6 C 0.000000 7 H 1.092966 0.000000 8 H 1.090666 1.757845 0.000000 9 C 1.526865 2.145768 2.124778 0.000000 10 H 2.162005 3.055425 2.484839 1.092873 0.000000 11 C 2.564203 2.770803 3.464258 1.515630 2.149364 12 H 2.855357 3.164939 3.848043 2.150484 2.490796 13 H 2.795477 2.556342 3.735279 2.157067 3.059000 14 H 3.491801 3.746438 4.255653 2.147283 2.478446 15 C 2.503870 2.781501 2.596000 3.913950 4.183838 16 H 2.814884 3.271482 2.472620 4.171286 4.276842 17 H 2.682497 2.521962 2.787361 4.188743 4.694429 18 H 3.447009 3.714100 3.642271 4.748996 4.931919 19 O 2.372918 2.473786 3.295726 3.125628 3.583629 20 O 3.569761 3.728213 4.383240 4.296391 4.571205 21 O 2.419119 2.677112 2.588283 1.426988 2.038764 22 O 2.881507 3.345980 2.473581 2.311170 2.431333 23 H 3.094650 3.301543 2.555158 2.878158 3.230898 11 12 13 14 15 11 C 0.000000 12 H 1.087633 0.000000 13 H 1.089853 1.760121 0.000000 14 H 1.088446 1.770946 1.772851 0.000000 15 C 4.683005 4.481705 4.832907 5.702592 0.000000 16 H 5.210762 5.121451 5.467613 6.153022 1.089502 17 H 4.876404 4.806870 4.786757 5.933401 1.089779 18 H 5.339669 4.938973 5.508669 6.361110 1.088320 19 O 3.060513 2.526541 3.136435 4.099512 2.417510 20 O 4.129750 3.360945 4.260097 5.087144 2.839329 21 O 2.324936 3.288058 2.617419 2.524259 4.898969 22 O 3.593127 4.418440 3.992271 3.773522 5.048392 23 H 4.109596 4.979734 4.284233 4.388325 5.123225 16 17 18 19 20 16 H 0.000000 17 H 1.770019 0.000000 18 H 1.769158 1.772868 0.000000 19 O 3.371726 2.684769 2.641654 0.000000 20 O 3.817463 3.243727 2.527064 1.297369 0.000000 21 O 5.008733 4.979680 5.856193 4.373410 5.613094 22 O 4.844786 5.207990 6.059086 5.153334 6.338829 23 H 4.893215 5.101306 6.187991 5.434454 6.659236 21 22 23 21 O 0.000000 22 O 1.427240 0.000000 23 H 1.869449 0.961631 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.816630 0.471825 1.959136 2 6 0 -1.223616 -0.447468 1.541158 3 1 0 -0.677317 -1.290378 1.964084 4 1 0 -2.268081 -0.524497 1.833812 5 6 0 -1.096613 -0.474544 0.027699 6 6 0 0.345411 -0.472973 -0.475844 7 1 0 0.336915 -0.244060 -1.544535 8 1 0 0.712909 -1.494100 -0.367231 9 6 0 1.346518 0.447744 0.217972 10 1 0 1.371738 0.236302 1.289899 11 6 0 1.115864 1.928138 -0.010864 12 1 0 0.164002 2.232716 0.418250 13 1 0 1.089573 2.153772 -1.076780 14 1 0 1.913476 2.505436 0.453095 15 6 0 -1.870636 -1.633923 -0.579265 16 1 0 -1.502592 -2.574132 -0.169919 17 1 0 -1.750153 -1.654946 -1.662158 18 1 0 -2.928967 -1.541909 -0.342810 19 8 0 -1.672421 0.774784 -0.522704 20 8 0 -2.900478 0.978159 -0.157077 21 8 0 2.658373 0.211370 -0.291400 22 8 0 3.089886 -1.068761 0.169116 23 1 0 3.250680 -1.522290 -0.663464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2210052 0.7668335 0.6636668 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 599.6371393031 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 = 599.6210173981 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000022 0.000030 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184616943 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001361 0.000006216 0.000004194 2 6 -0.000006712 -0.000019649 0.000002592 3 1 0.000004205 -0.000005782 0.000003667 4 1 -0.000000994 -0.000002242 0.000001479 5 6 0.000022958 0.000017283 0.000000705 6 6 0.000002427 -0.000016706 0.000002309 7 1 -0.000002702 0.000002068 -0.000011771 8 1 0.000006300 -0.000005131 -0.000003886 9 6 0.000019301 -0.000006131 0.000011405 10 1 -0.000002568 0.000003782 0.000008561 11 6 0.000011277 -0.000011864 -0.000013595 12 1 -0.000016057 -0.000003445 0.000004665 13 1 -0.000003500 0.000007739 -0.000006596 14 1 0.000006292 0.000004176 0.000005250 15 6 -0.000003964 0.000012100 0.000009500 16 1 0.000003227 -0.000010499 0.000003170 17 1 0.000002397 0.000001972 -0.000011888 18 1 -0.000010410 -0.000000372 0.000001141 19 8 -0.000036379 -0.000007317 0.000017086 20 8 -0.000004350 0.000025988 -0.000025478 21 8 0.000003577 -0.000000338 -0.000006266 22 8 0.000002818 0.000019068 0.000036457 23 1 0.000004216 -0.000010917 -0.000032700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036457 RMS 0.000012105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085122 RMS 0.000012122 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.30D-07 DEPred=-2.04D-07 R= 6.38D-01 Trust test= 6.38D-01 RLast= 7.32D-03 DXMaxT set to 8.89D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00269 0.00366 0.00402 0.00442 Eigenvalues --- 0.00497 0.00715 0.01161 0.03225 0.03924 Eigenvalues --- 0.04223 0.04751 0.05147 0.05542 0.05584 Eigenvalues --- 0.05601 0.05673 0.05733 0.05754 0.06670 Eigenvalues --- 0.07666 0.07885 0.09179 0.12837 0.15668 Eigenvalues --- 0.15700 0.15991 0.16000 0.16004 0.16012 Eigenvalues --- 0.16027 0.16052 0.16137 0.16657 0.16780 Eigenvalues --- 0.17128 0.18033 0.20519 0.25312 0.26679 Eigenvalues --- 0.27491 0.28746 0.29590 0.30093 0.30599 Eigenvalues --- 0.32060 0.33900 0.33928 0.34114 0.34150 Eigenvalues --- 0.34167 0.34184 0.34255 0.34286 0.34370 Eigenvalues --- 0.34541 0.34673 0.35297 0.36554 0.38932 Eigenvalues --- 0.41940 0.52269 0.58107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.19864128D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67309 0.25712 0.07239 0.00304 -0.00564 Iteration 1 RMS(Cart)= 0.00044344 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 0.00001 0.00003 -0.00003 0.00001 2.05750 R2 2.05955 0.00001 0.00002 -0.00001 0.00001 2.05956 R3 2.05493 0.00000 0.00001 -0.00001 0.00000 2.05493 R4 2.87053 0.00001 0.00002 0.00000 0.00002 2.87055 R5 2.88639 0.00003 0.00003 0.00004 0.00007 2.88646 R6 2.87318 0.00000 0.00003 -0.00005 -0.00002 2.87316 R7 2.79993 0.00003 0.00003 0.00003 0.00006 2.79999 R8 2.06541 0.00001 0.00003 -0.00001 0.00002 2.06543 R9 2.06106 0.00001 0.00004 -0.00003 0.00001 2.06107 R10 2.88536 0.00002 0.00006 -0.00001 0.00005 2.88540 R11 2.06523 0.00001 0.00001 0.00000 0.00002 2.06525 R12 2.86413 0.00000 0.00000 0.00000 -0.00001 2.86412 R13 2.69662 0.00001 0.00000 0.00001 0.00000 2.69662 R14 2.05533 0.00001 0.00003 -0.00002 0.00002 2.05534 R15 2.05952 0.00001 0.00003 -0.00002 0.00001 2.05953 R16 2.05687 0.00001 0.00002 -0.00001 0.00001 2.05688 R17 2.05886 0.00001 0.00003 -0.00001 0.00002 2.05888 R18 2.05938 0.00001 0.00003 -0.00001 0.00002 2.05940 R19 2.05663 0.00001 0.00003 -0.00002 0.00001 2.05664 R20 2.45167 0.00000 0.00010 -0.00013 -0.00003 2.45164 R21 2.69709 0.00000 -0.00004 0.00002 -0.00002 2.69708 R22 1.81722 0.00003 0.00007 -0.00004 0.00003 1.81725 A1 1.89302 0.00000 0.00000 0.00000 0.00000 1.89302 A2 1.89181 0.00000 0.00001 -0.00002 -0.00001 1.89180 A3 1.94581 0.00000 0.00000 0.00001 0.00001 1.94582 A4 1.89888 0.00000 0.00001 -0.00002 -0.00001 1.89887 A5 1.90809 0.00000 -0.00003 0.00004 0.00001 1.90811 A6 1.92536 0.00000 0.00001 -0.00001 0.00000 1.92536 A7 1.99038 0.00001 -0.00002 0.00007 0.00005 1.99043 A8 1.94849 -0.00001 -0.00002 -0.00006 -0.00008 1.94841 A9 1.89927 0.00001 0.00006 0.00001 0.00007 1.89934 A10 1.92816 0.00000 0.00002 -0.00006 -0.00004 1.92812 A11 1.81684 0.00000 0.00000 0.00004 0.00004 1.81688 A12 1.87217 -0.00001 -0.00003 -0.00001 -0.00004 1.87213 A13 1.89149 -0.00001 -0.00001 -0.00007 -0.00008 1.89141 A14 1.85909 0.00001 -0.00001 0.00007 0.00007 1.85916 A15 2.05989 0.00000 0.00000 0.00004 0.00004 2.05993 A16 1.87138 0.00000 0.00001 -0.00003 -0.00003 1.87136 A17 1.89981 0.00000 -0.00001 -0.00005 -0.00006 1.89976 A18 1.87380 0.00000 0.00002 0.00003 0.00005 1.87385 A19 1.92214 0.00001 0.00000 0.00006 0.00006 1.92220 A20 2.00491 -0.00002 -0.00006 -0.00001 -0.00007 2.00484 A21 1.91843 0.00002 0.00002 0.00003 0.00005 1.91847 A22 1.91833 0.00000 0.00003 -0.00005 -0.00002 1.91831 A23 1.87219 0.00000 0.00006 0.00000 0.00006 1.87225 A24 1.82121 0.00000 -0.00003 -0.00003 -0.00007 1.82114 A25 1.92532 -0.00001 0.00001 -0.00008 -0.00007 1.92526 A26 1.93217 0.00001 -0.00003 0.00010 0.00006 1.93223 A27 1.92003 0.00000 0.00002 -0.00002 0.00000 1.92003 A28 1.88261 0.00000 -0.00001 -0.00001 -0.00002 1.88259 A29 1.90140 0.00000 0.00003 -0.00002 0.00000 1.90141 A30 1.90156 0.00000 -0.00002 0.00004 0.00002 1.90158 A31 1.91355 0.00000 0.00002 -0.00002 0.00000 1.91355 A32 1.93383 0.00000 0.00002 -0.00005 -0.00003 1.93380 A33 1.92181 0.00000 -0.00005 0.00008 0.00002 1.92184 A34 1.89584 0.00000 0.00001 -0.00001 0.00000 1.89584 A35 1.89635 0.00000 -0.00001 0.00001 0.00000 1.89635 A36 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A37 1.97725 0.00009 0.00006 0.00014 0.00020 1.97744 A38 1.88740 0.00002 0.00006 -0.00004 0.00002 1.88743 A39 1.76625 -0.00001 0.00001 -0.00006 -0.00005 1.76619 D1 1.11189 0.00000 0.00014 0.00009 0.00023 1.11212 D2 -2.97063 0.00000 0.00013 0.00003 0.00016 -2.97047 D3 -0.90761 0.00000 0.00011 -0.00001 0.00010 -0.90750 D4 -0.98100 0.00000 0.00015 0.00006 0.00022 -0.98079 D5 1.21967 0.00000 0.00014 0.00000 0.00014 1.21981 D6 -3.00050 0.00000 0.00012 -0.00004 0.00009 -3.00041 D7 -3.06843 0.00000 0.00016 0.00006 0.00022 -3.06821 D8 -0.86776 0.00000 0.00015 0.00000 0.00015 -0.86761 D9 1.19526 0.00000 0.00013 -0.00003 0.00009 1.19535 D10 -2.89944 -0.00001 -0.00011 -0.00051 -0.00062 -2.90006 D11 1.37518 -0.00001 -0.00011 -0.00048 -0.00059 1.37459 D12 -0.73127 -0.00001 -0.00013 -0.00060 -0.00073 -0.73200 D13 1.17246 0.00000 -0.00008 -0.00045 -0.00052 1.17193 D14 -0.83611 0.00000 -0.00007 -0.00041 -0.00049 -0.83660 D15 -2.94256 -0.00001 -0.00010 -0.00054 -0.00063 -2.94319 D16 -0.83229 0.00001 -0.00004 -0.00043 -0.00048 -0.83276 D17 -2.84085 0.00001 -0.00004 -0.00040 -0.00045 -2.84130 D18 1.33588 0.00000 -0.00007 -0.00052 -0.00059 1.33529 D19 -1.02472 0.00000 0.00020 -0.00023 -0.00003 -1.02475 D20 -3.11711 0.00000 0.00016 -0.00018 -0.00002 -3.11713 D21 1.06082 0.00000 0.00017 -0.00019 -0.00002 1.06080 D22 1.20969 0.00000 0.00017 -0.00023 -0.00006 1.20963 D23 -0.88271 0.00000 0.00013 -0.00017 -0.00004 -0.88275 D24 -2.98797 0.00000 0.00015 -0.00018 -0.00004 -2.98800 D25 -3.10389 0.00000 0.00016 -0.00021 -0.00005 -3.10393 D26 1.08690 0.00000 0.00012 -0.00016 -0.00003 1.08687 D27 -1.01835 0.00000 0.00014 -0.00017 -0.00003 -1.01839 D28 -0.97170 0.00000 -0.00070 -0.00022 -0.00092 -0.97262 D29 -3.10032 -0.00001 -0.00071 -0.00033 -0.00104 -3.10136 D30 1.13886 -0.00001 -0.00072 -0.00028 -0.00100 1.13786 D31 0.97741 0.00000 0.00024 0.00000 0.00023 0.97764 D32 -1.19960 0.00001 0.00025 0.00002 0.00027 -1.19933 D33 3.03648 0.00002 0.00031 0.00005 0.00037 3.03685 D34 3.14144 -0.00001 0.00022 -0.00010 0.00011 3.14155 D35 0.96443 0.00000 0.00023 -0.00008 0.00015 0.96458 D36 -1.08267 0.00001 0.00029 -0.00005 0.00025 -1.08243 D37 -1.12142 -0.00001 0.00023 -0.00015 0.00008 -1.12134 D38 2.98475 0.00000 0.00024 -0.00013 0.00012 2.98487 D39 0.93764 0.00001 0.00031 -0.00009 0.00021 0.93786 D40 1.11871 0.00000 -0.00041 0.00049 0.00008 1.11879 D41 -0.96375 0.00000 -0.00039 0.00050 0.00011 -0.96364 D42 -3.06640 -0.00001 -0.00036 0.00040 0.00005 -3.06636 D43 -1.06030 0.00000 -0.00038 0.00046 0.00008 -1.06022 D44 3.14043 0.00000 -0.00036 0.00047 0.00010 3.14053 D45 1.03777 0.00000 -0.00033 0.00037 0.00004 1.03782 D46 -3.06294 0.00000 -0.00044 0.00050 0.00005 -3.06289 D47 1.13779 0.00000 -0.00042 0.00050 0.00008 1.13787 D48 -0.96486 0.00000 -0.00039 0.00041 0.00002 -0.96485 D49 -1.22591 -0.00002 -0.00002 -0.00034 -0.00036 -1.22627 D50 0.86385 0.00000 0.00001 -0.00025 -0.00023 0.86362 D51 2.89878 0.00000 0.00005 -0.00031 -0.00026 2.89852 D52 2.11223 0.00000 -0.00046 -0.00003 -0.00049 2.11174 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-4.739284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5274 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4817 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5156 -DE/DX = 0.0 ! ! R13 R(9,21) 1.427 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0883 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2974 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4272 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9616 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4618 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3926 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4869 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7979 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.3258 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3152 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0403 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6401 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.8199 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4752 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.0971 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.2673 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3744 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.5181 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.0229 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2223 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8513 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3608 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1305 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.8727 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.9179 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9121 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.2686 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.3477 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.3128 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7051 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0097 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8656 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.9425 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.9514 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6386 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8004 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1118 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6236 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6527 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9677 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2878 -DE/DX = 0.0001 ! ! A38 A(9,21,22) 108.1402 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.1984 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 63.7065 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -170.2044 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -52.0019 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -56.2073 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 69.8818 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -171.9158 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -175.8082 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.7191 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 68.4833 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -166.1256 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 78.792 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -41.8987 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 67.1768 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -47.9056 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -168.5963 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -47.6865 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -162.7689 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 76.5405 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.7119 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -178.5974 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.7802 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 69.31 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -50.5755 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.1978 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.8396 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.2749 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.3474 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -55.6744 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.6354 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 65.2516 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.0015 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.7318 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 173.9775 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 179.9914 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.258 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -62.0326 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -64.2529 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.0138 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 53.7231 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.0972 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -55.2188 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.692 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.7507 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.9333 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.4601 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -175.4934 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 65.1906 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -55.2827 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.2392 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 49.495 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 166.088 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 121.0221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.809018 0.333004 1.946603 2 6 0 -1.217398 -0.550096 1.457928 3 1 0 -0.679000 -1.425427 1.820875 4 1 0 -2.264607 -0.642672 1.735905 5 6 0 -1.078190 -0.464760 -0.052291 6 6 0 0.367884 -0.433997 -0.543121 7 1 0 0.369312 -0.125830 -1.591741 8 1 0 0.729120 -1.462515 -0.508307 9 6 0 1.368113 0.426443 0.225320 10 1 0 1.383472 0.135359 1.278603 11 6 0 1.147105 1.921119 0.106019 12 1 0 0.193384 2.198341 0.549314 13 1 0 1.130699 2.225913 -0.940218 14 1 0 1.943922 2.457469 0.618002 15 6 0 -1.853307 -1.571006 -0.750208 16 1 0 -1.493555 -2.541307 -0.409458 17 1 0 -1.724102 -1.511766 -1.830677 18 1 0 -2.913035 -1.490735 -0.515742 19 8 0 -1.642924 0.825542 -0.512198 20 8 0 -2.872839 1.008203 -0.141915 21 8 0 2.682822 0.221127 -0.290120 22 8 0 3.103839 -1.092333 0.076735 23 1 0 3.269041 -1.483320 -0.786150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088781 0.000000 3 H 1.767708 1.089865 0.000000 4 H 1.764957 1.087423 1.770332 0.000000 5 C 2.168976 1.519020 2.142658 2.153341 0.000000 6 C 2.858690 2.555541 2.769002 3.488196 1.527413 7 H 3.757508 3.463832 3.799192 4.275264 2.140104 8 H 3.408274 2.913334 2.721996 3.830278 2.114198 9 C 2.776949 3.026188 3.188399 4.076950 2.618341 10 H 2.300500 2.695650 2.642707 3.758050 2.862028 11 C 3.120301 3.677695 4.180282 4.568296 3.266408 12 H 2.537067 3.220216 3.938224 3.939679 3.011799 13 H 3.959715 4.355558 4.922492 5.188305 3.592677 14 H 3.722528 4.443520 4.837717 5.345306 4.256980 15 C 3.462453 2.514458 2.830310 2.685466 1.520420 16 H 3.779057 2.743777 2.623561 2.966802 2.147590 17 H 4.302139 3.463593 3.799148 3.710522 2.162425 18 H 3.716994 2.766831 3.233412 2.491903 2.152688 19 O 2.642668 2.440256 3.382195 2.756104 1.481661 20 O 3.012832 2.779978 3.819428 2.573236 2.323449 21 O 4.148300 4.343060 4.297591 5.415531 3.830434 22 O 4.564915 4.568895 4.178857 5.636955 4.230824 23 H 5.234266 5.102443 4.731486 6.139113 4.524869 6 7 8 9 10 6 C 0.000000 7 H 1.092966 0.000000 8 H 1.090666 1.757845 0.000000 9 C 1.526865 2.145768 2.124778 0.000000 10 H 2.162005 3.055425 2.484839 1.092873 0.000000 11 C 2.564203 2.770803 3.464258 1.515630 2.149364 12 H 2.855357 3.164939 3.848043 2.150484 2.490796 13 H 2.795477 2.556342 3.735279 2.157067 3.059000 14 H 3.491801 3.746438 4.255653 2.147283 2.478446 15 C 2.503870 2.781501 2.596000 3.913950 4.183838 16 H 2.814884 3.271482 2.472620 4.171286 4.276842 17 H 2.682497 2.521962 2.787361 4.188743 4.694429 18 H 3.447009 3.714100 3.642271 4.748996 4.931919 19 O 2.372918 2.473786 3.295726 3.125628 3.583629 20 O 3.569761 3.728213 4.383240 4.296391 4.571205 21 O 2.419119 2.677112 2.588283 1.426988 2.038764 22 O 2.881507 3.345980 2.473581 2.311170 2.431333 23 H 3.094650 3.301543 2.555158 2.878158 3.230898 11 12 13 14 15 11 C 0.000000 12 H 1.087633 0.000000 13 H 1.089853 1.760121 0.000000 14 H 1.088446 1.770946 1.772851 0.000000 15 C 4.683005 4.481705 4.832907 5.702592 0.000000 16 H 5.210762 5.121451 5.467613 6.153022 1.089502 17 H 4.876404 4.806870 4.786757 5.933401 1.089779 18 H 5.339669 4.938973 5.508669 6.361110 1.088320 19 O 3.060513 2.526541 3.136435 4.099512 2.417510 20 O 4.129750 3.360945 4.260097 5.087144 2.839329 21 O 2.324936 3.288058 2.617419 2.524259 4.898969 22 O 3.593127 4.418440 3.992271 3.773522 5.048392 23 H 4.109596 4.979734 4.284233 4.388325 5.123225 16 17 18 19 20 16 H 0.000000 17 H 1.770019 0.000000 18 H 1.769158 1.772868 0.000000 19 O 3.371726 2.684769 2.641654 0.000000 20 O 3.817463 3.243727 2.527064 1.297369 0.000000 21 O 5.008733 4.979680 5.856193 4.373410 5.613094 22 O 4.844786 5.207990 6.059086 5.153334 6.338829 23 H 4.893215 5.101306 6.187991 5.434454 6.659236 21 22 23 21 O 0.000000 22 O 1.427240 0.000000 23 H 1.869449 0.961631 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.816630 0.471825 1.959136 2 6 0 -1.223616 -0.447468 1.541158 3 1 0 -0.677317 -1.290378 1.964084 4 1 0 -2.268081 -0.524497 1.833812 5 6 0 -1.096613 -0.474544 0.027699 6 6 0 0.345411 -0.472973 -0.475844 7 1 0 0.336915 -0.244060 -1.544535 8 1 0 0.712909 -1.494100 -0.367231 9 6 0 1.346518 0.447744 0.217972 10 1 0 1.371738 0.236302 1.289899 11 6 0 1.115864 1.928138 -0.010864 12 1 0 0.164002 2.232716 0.418250 13 1 0 1.089573 2.153772 -1.076780 14 1 0 1.913476 2.505436 0.453095 15 6 0 -1.870636 -1.633923 -0.579265 16 1 0 -1.502592 -2.574132 -0.169919 17 1 0 -1.750153 -1.654946 -1.662158 18 1 0 -2.928967 -1.541909 -0.342810 19 8 0 -1.672421 0.774784 -0.522704 20 8 0 -2.900478 0.978159 -0.157077 21 8 0 2.658373 0.211370 -0.291400 22 8 0 3.089886 -1.068761 0.169116 23 1 0 3.250680 -1.522290 -0.663464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2210052 0.7668335 0.6636668 ********************************************************************** 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 -- -19.37000 -19.32041 -19.31641 -19.31520 -10.37003 Alpha occ. eigenvalues -- -10.34908 -10.29806 -10.29065 -10.28986 -10.28058 Alpha occ. eigenvalues -- -1.30672 -1.24009 -1.02842 -0.99694 -0.89401 Alpha occ. eigenvalues -- -0.86120 -0.81322 -0.80224 -0.70443 -0.67101 Alpha occ. eigenvalues -- -0.64357 -0.60781 -0.60417 -0.59265 -0.57288 Alpha occ. eigenvalues -- -0.54948 -0.54328 -0.52207 -0.50897 -0.49389 Alpha occ. eigenvalues -- -0.48575 -0.47741 -0.47597 -0.45724 -0.44393 Alpha occ. eigenvalues -- -0.43661 -0.43412 -0.40383 -0.36458 -0.36261 Alpha occ. eigenvalues -- -0.35147 Alpha virt. eigenvalues -- 0.02585 0.03475 0.03723 0.04008 0.05109 Alpha virt. eigenvalues -- 0.05443 0.05522 0.05850 0.06756 0.07431 Alpha virt. eigenvalues -- 0.07886 0.07998 0.08653 0.09677 0.09958 Alpha virt. eigenvalues -- 0.10998 0.11298 0.11472 0.11973 0.12504 Alpha virt. eigenvalues -- 0.12893 0.13096 0.13276 0.13587 0.13898 Alpha virt. eigenvalues -- 0.14238 0.15000 0.15079 0.15235 0.16248 Alpha virt. eigenvalues -- 0.16690 0.17024 0.17222 0.18038 0.18281 Alpha virt. eigenvalues -- 0.18639 0.18989 0.19643 0.20181 0.20983 Alpha virt. eigenvalues -- 0.21654 0.21911 0.22003 0.22768 0.23270 Alpha virt. eigenvalues -- 0.23573 0.23872 0.24634 0.25019 0.25657 Alpha virt. eigenvalues -- 0.25722 0.25980 0.26411 0.27038 0.27249 Alpha virt. eigenvalues -- 0.27887 0.28187 0.28820 0.28944 0.29885 Alpha virt. eigenvalues -- 0.30018 0.30574 0.31113 0.31329 0.32512 Alpha virt. eigenvalues -- 0.32650 0.33133 0.33515 0.33651 0.34453 Alpha virt. eigenvalues -- 0.34876 0.35189 0.36167 0.36514 0.36719 Alpha virt. eigenvalues -- 0.37503 0.37552 0.37881 0.37965 0.38758 Alpha virt. eigenvalues -- 0.39174 0.39705 0.39884 0.40097 0.40454 Alpha virt. eigenvalues -- 0.40945 0.41326 0.41869 0.42329 0.42907 Alpha virt. eigenvalues -- 0.43099 0.43624 0.44068 0.44440 0.44684 Alpha virt. eigenvalues -- 0.44836 0.45458 0.45827 0.46001 0.46922 Alpha virt. eigenvalues -- 0.47798 0.47897 0.48430 0.48986 0.49485 Alpha virt. eigenvalues -- 0.50317 0.50573 0.51148 0.51741 0.52240 Alpha virt. eigenvalues -- 0.52646 0.52994 0.53272 0.53501 0.53846 Alpha virt. eigenvalues -- 0.54480 0.54831 0.55055 0.56124 0.56620 Alpha virt. eigenvalues -- 0.57095 0.57888 0.58237 0.59073 0.59372 Alpha virt. eigenvalues -- 0.59530 0.60507 0.60984 0.61198 0.62093 Alpha virt. eigenvalues -- 0.63001 0.63410 0.63665 0.64146 0.65111 Alpha virt. eigenvalues -- 0.65423 0.66491 0.67139 0.67839 0.68204 Alpha virt. eigenvalues -- 0.68803 0.69335 0.69873 0.70379 0.70769 Alpha virt. eigenvalues -- 0.72020 0.72957 0.73337 0.73969 0.74489 Alpha virt. eigenvalues -- 0.74683 0.75483 0.76249 0.76540 0.77728 Alpha virt. eigenvalues -- 0.78146 0.78745 0.79258 0.80459 0.80807 Alpha virt. eigenvalues -- 0.81136 0.81639 0.81918 0.82584 0.83410 Alpha virt. eigenvalues -- 0.83849 0.84612 0.84876 0.85759 0.86519 Alpha virt. eigenvalues -- 0.86855 0.87296 0.87795 0.88222 0.89127 Alpha virt. eigenvalues -- 0.89526 0.89871 0.90179 0.91220 0.91985 Alpha virt. eigenvalues -- 0.92241 0.92426 0.93059 0.93623 0.93650 Alpha virt. eigenvalues -- 0.94367 0.94822 0.95516 0.96053 0.96518 Alpha virt. eigenvalues -- 0.96712 0.97245 0.98124 0.98610 0.99064 Alpha virt. eigenvalues -- 0.99924 1.00394 1.00858 1.01702 1.02175 Alpha virt. eigenvalues -- 1.02698 1.02990 1.03580 1.03848 1.05213 Alpha virt. eigenvalues -- 1.06094 1.06483 1.06704 1.07894 1.08216 Alpha virt. eigenvalues -- 1.08710 1.10180 1.10497 1.10650 1.11909 Alpha virt. eigenvalues -- 1.12100 1.12715 1.12812 1.13295 1.14213 Alpha virt. eigenvalues -- 1.14374 1.15214 1.16026 1.16944 1.17628 Alpha virt. eigenvalues -- 1.17708 1.18420 1.19350 1.20531 1.21128 Alpha virt. eigenvalues -- 1.21923 1.22219 1.23352 1.24052 1.25030 Alpha virt. eigenvalues -- 1.25294 1.26586 1.27638 1.27989 1.28584 Alpha virt. eigenvalues -- 1.29303 1.30087 1.31105 1.31576 1.32582 Alpha virt. eigenvalues -- 1.33143 1.33411 1.33792 1.34374 1.34961 Alpha virt. eigenvalues -- 1.36120 1.37323 1.37611 1.37964 1.38627 Alpha virt. eigenvalues -- 1.39868 1.40589 1.41794 1.42570 1.42801 Alpha virt. eigenvalues -- 1.43781 1.44324 1.44642 1.45451 1.45869 Alpha virt. eigenvalues -- 1.46459 1.47233 1.47599 1.48388 1.49082 Alpha virt. eigenvalues -- 1.49931 1.50456 1.51547 1.52391 1.52485 Alpha virt. eigenvalues -- 1.53650 1.53879 1.55072 1.55926 1.56532 Alpha virt. eigenvalues -- 1.57052 1.57300 1.58387 1.59080 1.59397 Alpha virt. eigenvalues -- 1.60355 1.60933 1.62176 1.62852 1.63176 Alpha virt. eigenvalues -- 1.63337 1.63812 1.64351 1.65033 1.65821 Alpha virt. eigenvalues -- 1.66339 1.66932 1.67522 1.68043 1.68472 Alpha virt. eigenvalues -- 1.69397 1.69880 1.70666 1.71514 1.71920 Alpha virt. eigenvalues -- 1.73556 1.74731 1.74788 1.75778 1.76062 Alpha virt. eigenvalues -- 1.76429 1.77316 1.77589 1.78123 1.79033 Alpha virt. eigenvalues -- 1.80223 1.80624 1.80814 1.82387 1.82875 Alpha virt. eigenvalues -- 1.83862 1.84184 1.85031 1.85565 1.86479 Alpha virt. eigenvalues -- 1.86823 1.88125 1.88761 1.89825 1.90228 Alpha virt. eigenvalues -- 1.90931 1.92398 1.92500 1.93648 1.94384 Alpha virt. eigenvalues -- 1.95337 1.95668 1.96374 1.97607 1.99162 Alpha virt. eigenvalues -- 1.99631 2.01098 2.01268 2.02448 2.02824 Alpha virt. eigenvalues -- 2.04390 2.05112 2.05896 2.06110 2.07075 Alpha virt. eigenvalues -- 2.08649 2.08938 2.09880 2.10381 2.11619 Alpha virt. eigenvalues -- 2.12075 2.13357 2.14363 2.15330 2.16886 Alpha virt. eigenvalues -- 2.17129 2.18098 2.18370 2.19080 2.20798 Alpha virt. eigenvalues -- 2.22942 2.23045 2.23504 2.23922 2.24052 Alpha virt. eigenvalues -- 2.25957 2.25977 2.27584 2.28319 2.30063 Alpha virt. eigenvalues -- 2.30584 2.31199 2.32032 2.32864 2.33881 Alpha virt. eigenvalues -- 2.34315 2.35003 2.36560 2.37345 2.38096 Alpha virt. eigenvalues -- 2.39406 2.40800 2.41052 2.42186 2.43568 Alpha virt. eigenvalues -- 2.44538 2.45528 2.47174 2.48352 2.49378 Alpha virt. eigenvalues -- 2.51080 2.51689 2.54419 2.54968 2.56981 Alpha virt. eigenvalues -- 2.57847 2.58001 2.59661 2.62114 2.62364 Alpha virt. eigenvalues -- 2.65063 2.67893 2.68751 2.69952 2.71613 Alpha virt. eigenvalues -- 2.72636 2.74157 2.74930 2.75998 2.78205 Alpha virt. eigenvalues -- 2.79504 2.80974 2.81738 2.83907 2.88490 Alpha virt. eigenvalues -- 2.89202 2.90847 2.94402 2.95411 2.96909 Alpha virt. eigenvalues -- 2.98531 3.00838 3.02395 3.04783 3.05646 Alpha virt. eigenvalues -- 3.06071 3.07049 3.12827 3.14567 3.15493 Alpha virt. eigenvalues -- 3.18022 3.19720 3.20314 3.23525 3.26547 Alpha virt. eigenvalues -- 3.26857 3.27893 3.29374 3.30168 3.32126 Alpha virt. eigenvalues -- 3.32603 3.35041 3.35369 3.37422 3.37706 Alpha virt. eigenvalues -- 3.38712 3.39424 3.40915 3.42775 3.43446 Alpha virt. eigenvalues -- 3.45392 3.47482 3.48709 3.49126 3.49351 Alpha virt. eigenvalues -- 3.51587 3.52568 3.53543 3.54874 3.56387 Alpha virt. eigenvalues -- 3.57430 3.58178 3.59044 3.59468 3.60372 Alpha virt. eigenvalues -- 3.61653 3.62867 3.64102 3.64749 3.64942 Alpha virt. eigenvalues -- 3.65955 3.67176 3.69339 3.70156 3.70890 Alpha virt. eigenvalues -- 3.71443 3.72027 3.72699 3.72951 3.74949 Alpha virt. eigenvalues -- 3.76661 3.78654 3.79228 3.80431 3.81803 Alpha virt. eigenvalues -- 3.82689 3.83863 3.84799 3.85371 3.86768 Alpha virt. eigenvalues -- 3.87712 3.88562 3.89760 3.91096 3.92441 Alpha virt. eigenvalues -- 3.92714 3.94316 3.94624 3.96736 3.98007 Alpha virt. eigenvalues -- 3.98738 4.00068 4.01513 4.02713 4.04718 Alpha virt. eigenvalues -- 4.05831 4.06491 4.06815 4.07165 4.07673 Alpha virt. eigenvalues -- 4.09379 4.10224 4.11126 4.11863 4.12412 Alpha virt. eigenvalues -- 4.13280 4.14880 4.16081 4.16528 4.17367 Alpha virt. eigenvalues -- 4.19427 4.22523 4.22582 4.24326 4.25681 Alpha virt. eigenvalues -- 4.26508 4.29026 4.29257 4.31604 4.33112 Alpha virt. eigenvalues -- 4.34825 4.35508 4.35673 4.37766 4.40926 Alpha virt. eigenvalues -- 4.41305 4.43696 4.44556 4.45231 4.46928 Alpha virt. eigenvalues -- 4.48701 4.48943 4.50285 4.53179 4.53901 Alpha virt. eigenvalues -- 4.54784 4.56367 4.57218 4.58098 4.59550 Alpha virt. eigenvalues -- 4.59877 4.60886 4.62038 4.62548 4.64849 Alpha virt. eigenvalues -- 4.66760 4.67002 4.68533 4.69284 4.71768 Alpha virt. eigenvalues -- 4.73097 4.73525 4.74253 4.75003 4.77228 Alpha virt. eigenvalues -- 4.77863 4.79714 4.80599 4.81220 4.83591 Alpha virt. eigenvalues -- 4.85930 4.87338 4.88191 4.88673 4.90630 Alpha virt. eigenvalues -- 4.93265 4.95346 4.96694 4.98264 4.99844 Alpha virt. eigenvalues -- 5.02328 5.02789 5.04879 5.05770 5.07718 Alpha virt. eigenvalues -- 5.08039 5.09454 5.11341 5.11779 5.12829 Alpha virt. eigenvalues -- 5.13944 5.14861 5.16904 5.18329 5.19340 Alpha virt. eigenvalues -- 5.19660 5.21262 5.21866 5.24897 5.25470 Alpha virt. eigenvalues -- 5.26412 5.27954 5.29110 5.30330 5.31637 Alpha virt. eigenvalues -- 5.32558 5.34336 5.34637 5.37812 5.39845 Alpha virt. eigenvalues -- 5.41905 5.43672 5.46104 5.46685 5.49069 Alpha virt. eigenvalues -- 5.50185 5.52393 5.53219 5.55939 5.58077 Alpha virt. eigenvalues -- 5.59447 5.63044 5.66469 5.67949 5.70311 Alpha virt. eigenvalues -- 5.71149 5.73172 5.82420 5.83271 5.85467 Alpha virt. eigenvalues -- 5.87103 5.87875 5.89182 5.92190 5.95108 Alpha virt. eigenvalues -- 5.97241 5.97520 5.99182 6.01526 6.04700 Alpha virt. eigenvalues -- 6.05845 6.06518 6.07799 6.09533 6.09804 Alpha virt. eigenvalues -- 6.15403 6.21733 6.28068 6.28323 6.29672 Alpha virt. eigenvalues -- 6.31907 6.33345 6.34507 6.42284 6.44539 Alpha virt. eigenvalues -- 6.48259 6.50976 6.53370 6.54553 6.59915 Alpha virt. eigenvalues -- 6.61004 6.62390 6.63530 6.65246 6.65994 Alpha virt. eigenvalues -- 6.67133 6.70650 6.71015 6.73072 6.75334 Alpha virt. eigenvalues -- 6.76401 6.81549 6.83228 6.84727 6.86417 Alpha virt. eigenvalues -- 6.89121 6.91765 6.95284 6.95675 6.98968 Alpha virt. eigenvalues -- 7.00161 7.04436 7.09728 7.10766 7.12122 Alpha virt. eigenvalues -- 7.21069 7.22080 7.23921 7.26868 7.30114 Alpha virt. eigenvalues -- 7.36278 7.37985 7.45400 7.51099 7.52214 Alpha virt. eigenvalues -- 7.58429 7.76064 7.84318 7.90953 8.02962 Alpha virt. eigenvalues -- 8.21308 8.38328 8.43103 13.76767 15.07964 Alpha virt. eigenvalues -- 15.60833 16.12480 17.70693 17.86023 18.06531 Alpha virt. eigenvalues -- 18.19288 18.89297 19.77660 Beta occ. eigenvalues -- -19.36095 -19.31641 -19.31520 -19.30370 -10.37037 Beta occ. eigenvalues -- -10.34908 -10.29806 -10.29049 -10.28962 -10.28056 Beta occ. eigenvalues -- -1.27806 -1.24009 -1.02806 -0.97678 -0.87418 Beta occ. eigenvalues -- -0.85943 -0.81209 -0.80177 -0.70100 -0.66331 Beta occ. eigenvalues -- -0.64322 -0.60284 -0.58614 -0.57913 -0.55152 Beta occ. eigenvalues -- -0.54261 -0.53909 -0.51689 -0.50084 -0.49016 Beta occ. eigenvalues -- -0.47697 -0.47530 -0.47011 -0.45198 -0.44131 Beta occ. eigenvalues -- -0.43417 -0.42598 -0.40379 -0.35237 -0.34504 Beta virt. eigenvalues -- -0.02985 0.02592 0.03503 0.03748 0.04018 Beta virt. eigenvalues -- 0.05140 0.05446 0.05546 0.05916 0.06785 Beta virt. eigenvalues -- 0.07449 0.07894 0.08027 0.08689 0.09705 Beta virt. eigenvalues -- 0.09985 0.11019 0.11334 0.11493 0.12077 Beta virt. eigenvalues -- 0.12555 0.13006 0.13122 0.13335 0.13611 Beta virt. eigenvalues -- 0.13908 0.14268 0.15026 0.15145 0.15344 Beta virt. eigenvalues -- 0.16261 0.16707 0.17059 0.17243 0.18280 Beta virt. eigenvalues -- 0.18356 0.18738 0.19192 0.19708 0.20195 Beta virt. eigenvalues -- 0.21005 0.21730 0.22004 0.22411 0.22800 Beta virt. eigenvalues -- 0.23281 0.23592 0.24066 0.24766 0.25079 Beta virt. eigenvalues -- 0.25877 0.25923 0.26112 0.26660 0.27064 Beta virt. eigenvalues -- 0.27345 0.27968 0.28294 0.28866 0.29063 Beta virt. eigenvalues -- 0.30048 0.30068 0.30735 0.31222 0.31478 Beta virt. eigenvalues -- 0.32582 0.32703 0.33180 0.33568 0.33690 Beta virt. eigenvalues -- 0.34487 0.34890 0.35246 0.36203 0.36572 Beta virt. eigenvalues -- 0.36761 0.37530 0.37603 0.37901 0.37986 Beta virt. eigenvalues -- 0.38799 0.39213 0.39743 0.39889 0.40116 Beta virt. eigenvalues -- 0.40543 0.40958 0.41365 0.41891 0.42386 Beta virt. eigenvalues -- 0.42939 0.43121 0.43662 0.44092 0.44477 Beta virt. eigenvalues -- 0.44716 0.44865 0.45501 0.45842 0.46036 Beta virt. eigenvalues -- 0.46974 0.47884 0.47923 0.48492 0.49013 Beta virt. eigenvalues -- 0.49511 0.50356 0.50592 0.51186 0.51789 Beta virt. eigenvalues -- 0.52239 0.52674 0.53035 0.53295 0.53541 Beta virt. eigenvalues -- 0.53899 0.54498 0.54862 0.55074 0.56152 Beta virt. eigenvalues -- 0.56678 0.57108 0.57902 0.58262 0.59087 Beta virt. eigenvalues -- 0.59430 0.59620 0.60537 0.61044 0.61232 Beta virt. eigenvalues -- 0.62121 0.63059 0.63420 0.63728 0.64204 Beta virt. eigenvalues -- 0.65174 0.65476 0.66518 0.67179 0.67930 Beta virt. eigenvalues -- 0.68299 0.68867 0.69472 0.69931 0.70396 Beta virt. eigenvalues -- 0.70801 0.72081 0.73008 0.73371 0.74090 Beta virt. eigenvalues -- 0.74540 0.74736 0.75588 0.76518 0.76590 Beta virt. eigenvalues -- 0.77749 0.78176 0.78839 0.79297 0.80494 Beta virt. eigenvalues -- 0.80845 0.81179 0.81717 0.81962 0.82695 Beta virt. eigenvalues -- 0.83528 0.84004 0.84793 0.85035 0.85795 Beta virt. eigenvalues -- 0.86581 0.86910 0.87325 0.87870 0.88271 Beta virt. eigenvalues -- 0.89172 0.89559 0.89950 0.90224 0.91313 Beta virt. eigenvalues -- 0.92053 0.92400 0.92502 0.93109 0.93664 Beta virt. eigenvalues -- 0.93720 0.94409 0.94863 0.95590 0.96140 Beta virt. eigenvalues -- 0.96580 0.96769 0.97358 0.98199 0.98660 Beta virt. eigenvalues -- 0.99102 0.99973 1.00463 1.00916 1.01729 Beta virt. eigenvalues -- 1.02250 1.02728 1.03161 1.03689 1.04000 Beta virt. eigenvalues -- 1.05270 1.06241 1.06527 1.06787 1.08004 Beta virt. eigenvalues -- 1.08327 1.08783 1.10246 1.10521 1.10684 Beta virt. eigenvalues -- 1.11971 1.12128 1.12773 1.12888 1.13310 Beta virt. eigenvalues -- 1.14222 1.14412 1.15244 1.16056 1.16966 Beta virt. eigenvalues -- 1.17648 1.17740 1.18481 1.19370 1.20556 Beta virt. eigenvalues -- 1.21134 1.21942 1.22278 1.23446 1.24110 Beta virt. eigenvalues -- 1.25047 1.25320 1.26621 1.27721 1.28054 Beta virt. eigenvalues -- 1.28609 1.29335 1.30135 1.31127 1.31617 Beta virt. eigenvalues -- 1.32595 1.33243 1.33435 1.33840 1.34425 Beta virt. eigenvalues -- 1.35049 1.36193 1.37340 1.37760 1.38095 Beta virt. eigenvalues -- 1.38689 1.39928 1.40706 1.41887 1.42648 Beta virt. eigenvalues -- 1.42870 1.43857 1.44352 1.44742 1.45516 Beta virt. eigenvalues -- 1.45931 1.46579 1.47259 1.47628 1.48447 Beta virt. eigenvalues -- 1.49320 1.49993 1.50528 1.51632 1.52482 Beta virt. eigenvalues -- 1.52590 1.53734 1.53981 1.55145 1.56181 Beta virt. eigenvalues -- 1.56581 1.57174 1.57356 1.58440 1.59147 Beta virt. eigenvalues -- 1.59440 1.60413 1.60994 1.62333 1.62884 Beta virt. eigenvalues -- 1.63237 1.63424 1.63841 1.64375 1.65059 Beta virt. eigenvalues -- 1.65862 1.66376 1.67045 1.67634 1.68078 Beta virt. eigenvalues -- 1.68540 1.69550 1.69911 1.70744 1.71624 Beta virt. eigenvalues -- 1.71978 1.73605 1.74784 1.74933 1.75844 Beta virt. eigenvalues -- 1.76240 1.76486 1.77376 1.77641 1.78139 Beta virt. eigenvalues -- 1.79106 1.80284 1.80652 1.80890 1.82432 Beta virt. eigenvalues -- 1.82975 1.83900 1.84227 1.85141 1.85669 Beta virt. eigenvalues -- 1.86558 1.86894 1.88202 1.88879 1.89901 Beta virt. eigenvalues -- 1.90343 1.91013 1.92540 1.92673 1.93793 Beta virt. eigenvalues -- 1.94447 1.95429 1.95792 1.96486 1.97818 Beta virt. eigenvalues -- 1.99256 1.99835 2.01229 2.01347 2.02594 Beta virt. eigenvalues -- 2.02911 2.04582 2.05210 2.06092 2.06356 Beta virt. eigenvalues -- 2.07163 2.08887 2.08984 2.09981 2.10479 Beta virt. eigenvalues -- 2.11807 2.12266 2.13524 2.14563 2.15463 Beta virt. eigenvalues -- 2.17003 2.17255 2.18286 2.19029 2.19195 Beta virt. eigenvalues -- 2.20917 2.23164 2.23538 2.23863 2.24029 Beta virt. eigenvalues -- 2.24590 2.26083 2.26227 2.28207 2.28859 Beta virt. eigenvalues -- 2.30364 2.30829 2.31456 2.32294 2.33301 Beta virt. eigenvalues -- 2.34033 2.34605 2.35296 2.36733 2.37853 Beta virt. eigenvalues -- 2.38209 2.39570 2.40970 2.41292 2.42379 Beta virt. eigenvalues -- 2.43694 2.44813 2.45635 2.47509 2.48465 Beta virt. eigenvalues -- 2.49607 2.51351 2.52027 2.54512 2.55115 Beta virt. eigenvalues -- 2.57143 2.58010 2.58221 2.60003 2.62409 Beta virt. eigenvalues -- 2.63063 2.65218 2.68051 2.68946 2.70394 Beta virt. eigenvalues -- 2.71725 2.72781 2.74280 2.75105 2.76256 Beta virt. eigenvalues -- 2.78574 2.79623 2.81175 2.81989 2.84082 Beta virt. eigenvalues -- 2.88768 2.89338 2.91132 2.94483 2.95752 Beta virt. eigenvalues -- 2.97138 2.98643 3.01083 3.02617 3.05010 Beta virt. eigenvalues -- 3.05751 3.06229 3.07230 3.12995 3.14793 Beta virt. eigenvalues -- 3.15593 3.18181 3.19861 3.20500 3.23868 Beta virt. eigenvalues -- 3.26658 3.27068 3.28010 3.29507 3.30944 Beta virt. eigenvalues -- 3.32239 3.32669 3.35142 3.35575 3.37509 Beta virt. eigenvalues -- 3.38076 3.38810 3.39545 3.41002 3.42946 Beta virt. eigenvalues -- 3.43717 3.45443 3.47639 3.48760 3.49217 Beta virt. eigenvalues -- 3.49539 3.51719 3.52649 3.53587 3.54971 Beta virt. eigenvalues -- 3.56463 3.57479 3.58214 3.59090 3.59563 Beta virt. eigenvalues -- 3.60515 3.61716 3.62942 3.64157 3.64837 Beta virt. eigenvalues -- 3.64974 3.65999 3.67244 3.69404 3.70306 Beta virt. eigenvalues -- 3.70950 3.71483 3.72085 3.72816 3.72990 Beta virt. eigenvalues -- 3.75040 3.76746 3.78697 3.79262 3.80517 Beta virt. eigenvalues -- 3.81847 3.82765 3.83893 3.84843 3.85445 Beta virt. eigenvalues -- 3.86848 3.87790 3.88679 3.89793 3.91162 Beta virt. eigenvalues -- 3.92494 3.92730 3.94350 3.94699 3.96790 Beta virt. eigenvalues -- 3.98090 3.98860 4.00114 4.01556 4.02811 Beta virt. eigenvalues -- 4.04766 4.05877 4.06550 4.06863 4.07196 Beta virt. eigenvalues -- 4.07708 4.09431 4.10276 4.11193 4.11915 Beta virt. eigenvalues -- 4.12483 4.13401 4.14954 4.16173 4.16558 Beta virt. eigenvalues -- 4.17410 4.19620 4.22594 4.22707 4.24379 Beta virt. eigenvalues -- 4.25786 4.26560 4.29064 4.29343 4.31702 Beta virt. eigenvalues -- 4.33197 4.34874 4.35563 4.35713 4.38109 Beta virt. eigenvalues -- 4.41043 4.41394 4.44022 4.44739 4.45269 Beta virt. eigenvalues -- 4.47060 4.48747 4.49102 4.50382 4.53251 Beta virt. eigenvalues -- 4.54050 4.55038 4.56450 4.57607 4.58261 Beta virt. eigenvalues -- 4.59941 4.60047 4.61007 4.62219 4.62704 Beta virt. eigenvalues -- 4.64924 4.66825 4.67204 4.68691 4.69640 Beta virt. eigenvalues -- 4.71995 4.73127 4.73887 4.74876 4.75756 Beta virt. eigenvalues -- 4.77654 4.78180 4.80018 4.80812 4.81455 Beta virt. eigenvalues -- 4.84006 4.86325 4.87528 4.88246 4.88831 Beta virt. eigenvalues -- 4.90729 4.93477 4.95622 4.97132 4.98345 Beta virt. eigenvalues -- 4.99991 5.02465 5.02933 5.04921 5.05806 Beta virt. eigenvalues -- 5.07752 5.08154 5.09515 5.11376 5.11832 Beta virt. eigenvalues -- 5.12910 5.14079 5.14914 5.16996 5.18365 Beta virt. eigenvalues -- 5.19389 5.19757 5.21367 5.21926 5.24924 Beta virt. eigenvalues -- 5.25532 5.26456 5.28062 5.29148 5.30391 Beta virt. eigenvalues -- 5.31679 5.32598 5.34442 5.34765 5.37923 Beta virt. eigenvalues -- 5.39901 5.41937 5.43740 5.46140 5.46758 Beta virt. eigenvalues -- 5.49137 5.50239 5.52455 5.53297 5.55965 Beta virt. eigenvalues -- 5.58111 5.59543 5.63076 5.66492 5.68018 Beta virt. eigenvalues -- 5.70340 5.71171 5.73211 5.83258 5.83420 Beta virt. eigenvalues -- 5.85570 5.87257 5.87952 5.89374 5.92359 Beta virt. eigenvalues -- 5.95172 5.97487 5.97869 5.99464 6.01851 Beta virt. eigenvalues -- 6.04851 6.06060 6.07519 6.08238 6.09978 Beta virt. eigenvalues -- 6.10798 6.16088 6.21810 6.28834 6.29993 Beta virt. eigenvalues -- 6.32341 6.33823 6.34153 6.36856 6.42422 Beta virt. eigenvalues -- 6.45210 6.49259 6.51537 6.53476 6.56515 Beta virt. eigenvalues -- 6.60035 6.61800 6.62734 6.64700 6.65566 Beta virt. eigenvalues -- 6.66533 6.67501 6.71520 6.72696 6.74400 Beta virt. eigenvalues -- 6.75879 6.76814 6.82523 6.84673 6.88379 Beta virt. eigenvalues -- 6.89620 6.90822 6.91810 6.95663 6.96882 Beta virt. eigenvalues -- 6.99321 7.00220 7.08619 7.10622 7.11607 Beta virt. eigenvalues -- 7.12848 7.21941 7.23373 7.26563 7.27576 Beta virt. eigenvalues -- 7.31218 7.36792 7.40358 7.46899 7.51690 Beta virt. eigenvalues -- 7.54571 7.58634 7.76075 7.85409 7.90997 Beta virt. eigenvalues -- 8.04249 8.21312 8.38332 8.44133 13.79571 Beta virt. eigenvalues -- 15.07967 15.60866 16.13763 17.70696 17.86040 Beta virt. eigenvalues -- 18.06563 18.19292 18.89317 19.77693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.567113 0.429729 -0.027966 -0.048564 -0.124359 -0.128711 2 C 0.429729 7.208557 0.330977 0.567915 -0.953361 -0.044145 3 H -0.027966 0.330977 0.378420 -0.006929 0.054153 0.007217 4 H -0.048564 0.567915 -0.006929 0.498583 -0.216814 0.055734 5 C -0.124359 -0.953361 0.054153 -0.216814 7.543913 -0.935316 6 C -0.128711 -0.044145 0.007217 0.055734 -0.935316 7.218764 7 H 0.021941 0.125283 0.016458 0.007239 -0.391173 0.215495 8 H -0.003185 0.036891 0.005372 0.003418 -0.138805 0.465476 9 C -0.017056 -0.128458 -0.013097 0.006784 0.176463 -0.106213 10 H -0.014985 0.021549 -0.002949 0.004299 0.024070 -0.051513 11 C -0.009666 -0.032593 -0.002515 -0.002589 0.005890 0.078806 12 H 0.014561 -0.013623 0.000702 -0.004450 0.015082 -0.027096 13 H -0.001931 -0.002918 0.000236 -0.000411 0.016616 -0.002702 14 H -0.003601 -0.003800 -0.000877 0.000085 -0.008598 0.004346 15 C 0.022833 -0.210522 -0.043321 -0.068530 -0.539074 -0.178158 16 H 0.001236 -0.051888 -0.011390 -0.005135 0.020577 -0.022907 17 H -0.000439 0.007239 -0.005397 0.001969 -0.082755 -0.021983 18 H -0.003871 -0.067201 -0.001425 -0.017368 -0.044545 -0.003730 19 O 0.009457 0.141297 -0.001646 0.015779 -0.408934 0.107359 20 O 0.013236 0.018533 0.001659 0.023921 -0.251100 0.017655 21 O 0.004198 0.009032 0.002140 -0.000859 -0.038643 0.099524 22 O -0.000647 -0.004850 -0.001208 -0.000406 0.024884 0.031810 23 H -0.000259 0.001114 -0.000282 -0.000043 -0.001658 0.007253 7 8 9 10 11 12 1 H 0.021941 -0.003185 -0.017056 -0.014985 -0.009666 0.014561 2 C 0.125283 0.036891 -0.128458 0.021549 -0.032593 -0.013623 3 H 0.016458 0.005372 -0.013097 -0.002949 -0.002515 0.000702 4 H 0.007239 0.003418 0.006784 0.004299 -0.002589 -0.004450 5 C -0.391173 -0.138805 0.176463 0.024070 0.005890 0.015082 6 C 0.215495 0.465476 -0.106213 -0.051513 0.078806 -0.027096 7 H 1.219088 0.042958 -0.227545 0.007090 -0.111700 0.029841 8 H 0.042958 0.543256 -0.157202 -0.026715 0.012878 0.002531 9 C -0.227545 -0.157202 6.150879 0.316717 -0.241857 0.010836 10 H 0.007090 -0.026715 0.316717 0.609179 -0.086179 0.004692 11 C -0.111700 0.012878 -0.241857 -0.086179 6.205596 0.290615 12 H 0.029841 0.002531 0.010836 0.004692 0.290615 0.400693 13 H -0.036341 -0.000052 -0.035367 -0.004334 0.416323 -0.021909 14 H -0.021008 0.000623 -0.048102 -0.041980 0.498055 -0.047440 15 C -0.170161 -0.043348 0.029343 0.002688 -0.000554 -0.005894 16 H -0.014629 -0.017669 0.010379 0.000770 0.001829 0.000519 17 H -0.067458 -0.020145 0.006019 0.001082 -0.000952 -0.002231 18 H -0.008108 0.003860 0.000555 -0.000556 0.002252 0.000522 19 O -0.001688 0.009091 -0.001436 -0.003250 -0.029234 -0.024558 20 O -0.001697 -0.002196 -0.003889 -0.000965 0.007667 0.019744 21 O 0.060267 0.024205 -0.327834 -0.073042 0.029952 -0.004136 22 O -0.038642 -0.058970 -0.036771 -0.021445 -0.022995 0.002557 23 H -0.012145 0.003550 0.008447 0.013106 0.005385 0.000270 13 14 15 16 17 18 1 H -0.001931 -0.003601 0.022833 0.001236 -0.000439 -0.003871 2 C -0.002918 -0.003800 -0.210522 -0.051888 0.007239 -0.067201 3 H 0.000236 -0.000877 -0.043321 -0.011390 -0.005397 -0.001425 4 H -0.000411 0.000085 -0.068530 -0.005135 0.001969 -0.017368 5 C 0.016616 -0.008598 -0.539074 0.020577 -0.082755 -0.044545 6 C -0.002702 0.004346 -0.178158 -0.022907 -0.021983 -0.003730 7 H -0.036341 -0.021008 -0.170161 -0.014629 -0.067458 -0.008108 8 H -0.000052 0.000623 -0.043348 -0.017669 -0.020145 0.003860 9 C -0.035367 -0.048102 0.029343 0.010379 0.006019 0.000555 10 H -0.004334 -0.041980 0.002688 0.000770 0.001082 -0.000556 11 C 0.416323 0.498055 -0.000554 0.001829 -0.000952 0.002252 12 H -0.021909 -0.047440 -0.005894 0.000519 -0.002231 0.000522 13 H 0.388781 0.030223 0.000032 0.000112 -0.000244 0.000199 14 H 0.030223 0.441956 0.001314 0.000061 0.000087 0.000191 15 C 0.000032 0.001314 7.274172 0.459918 0.485990 0.463965 16 H 0.000112 0.000061 0.459918 0.395687 -0.000319 0.005932 17 H -0.000244 0.000087 0.485990 -0.000319 0.471423 -0.025056 18 H 0.000199 0.000191 0.463965 0.005932 -0.025056 0.400829 19 O 0.001619 0.000354 0.036923 -0.013290 0.042455 -0.008710 20 O -0.001306 -0.000219 0.047110 -0.000612 0.002445 -0.004912 21 O 0.007436 0.033553 0.002052 0.000063 -0.001275 0.000152 22 O -0.006111 -0.008819 0.000934 -0.000103 0.001675 0.000299 23 H 0.000353 -0.000706 0.000451 -0.000088 0.000411 0.000009 19 20 21 22 23 1 H 0.009457 0.013236 0.004198 -0.000647 -0.000259 2 C 0.141297 0.018533 0.009032 -0.004850 0.001114 3 H -0.001646 0.001659 0.002140 -0.001208 -0.000282 4 H 0.015779 0.023921 -0.000859 -0.000406 -0.000043 5 C -0.408934 -0.251100 -0.038643 0.024884 -0.001658 6 C 0.107359 0.017655 0.099524 0.031810 0.007253 7 H -0.001688 -0.001697 0.060267 -0.038642 -0.012145 8 H 0.009091 -0.002196 0.024205 -0.058970 0.003550 9 C -0.001436 -0.003889 -0.327834 -0.036771 0.008447 10 H -0.003250 -0.000965 -0.073042 -0.021445 0.013106 11 C -0.029234 0.007667 0.029952 -0.022995 0.005385 12 H -0.024558 0.019744 -0.004136 0.002557 0.000270 13 H 0.001619 -0.001306 0.007436 -0.006111 0.000353 14 H 0.000354 -0.000219 0.033553 -0.008819 -0.000706 15 C 0.036923 0.047110 0.002052 0.000934 0.000451 16 H -0.013290 -0.000612 0.000063 -0.000103 -0.000088 17 H 0.042455 0.002445 -0.001275 0.001675 0.000411 18 H -0.008710 -0.004912 0.000152 0.000299 0.000009 19 O 8.735351 -0.331970 0.003917 -0.000879 -0.000211 20 O -0.331970 8.933927 0.000126 -0.000107 -0.000045 21 O 0.003917 0.000126 8.858884 -0.151915 0.016042 22 O -0.000879 -0.000107 -0.151915 8.435541 0.177198 23 H -0.000211 -0.000045 0.016042 0.177198 0.611519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002078 -0.014394 0.000896 -0.004700 0.008248 -0.005419 2 C -0.014394 -0.069646 0.011651 -0.005441 0.045490 0.001488 3 H 0.000896 0.011651 -0.003409 0.004104 -0.007561 0.004701 4 H -0.004700 -0.005441 0.004104 0.002080 -0.000126 0.004686 5 C 0.008248 0.045490 -0.007561 -0.000126 -0.010543 -0.094314 6 C -0.005419 0.001488 0.004701 0.004686 -0.094314 0.135555 7 H -0.001212 -0.008186 0.000924 -0.000055 -0.026446 0.014404 8 H 0.000774 0.001758 -0.001251 0.000062 0.006528 -0.013593 9 C 0.003637 0.006814 -0.002225 -0.000936 -0.010381 -0.012547 10 H 0.000611 0.003064 -0.000388 0.000210 -0.002372 0.000283 11 C 0.000759 0.003802 -0.000272 0.000246 -0.002392 0.000735 12 H 0.000247 0.000910 -0.000014 -0.000088 -0.002099 -0.000585 13 H 0.000185 0.000975 0.000069 0.000051 -0.002994 0.001092 14 H -0.000204 -0.000321 0.000034 0.000001 0.000030 -0.000688 15 C 0.010609 0.037709 -0.006730 -0.002516 0.049376 -0.043060 16 H -0.000018 -0.003621 0.000574 -0.000816 -0.008114 -0.001385 17 H 0.000233 0.003588 0.000133 0.000407 0.001274 0.009331 18 H 0.001065 0.007113 -0.000980 0.000350 0.004473 -0.004488 19 O 0.002831 -0.015482 -0.002343 -0.003866 0.056053 0.011917 20 O -0.006598 -0.009388 0.002501 0.004230 -0.007752 0.003878 21 O 0.000032 -0.000259 -0.000067 -0.000041 0.001206 -0.001255 22 O -0.000032 0.000095 0.000071 0.000017 -0.000208 0.000833 23 H -0.000004 -0.000039 -0.000016 -0.000001 0.000319 -0.000726 7 8 9 10 11 12 1 H -0.001212 0.000774 0.003637 0.000611 0.000759 0.000247 2 C -0.008186 0.001758 0.006814 0.003064 0.003802 0.000910 3 H 0.000924 -0.001251 -0.002225 -0.000388 -0.000272 -0.000014 4 H -0.000055 0.000062 -0.000936 0.000210 0.000246 -0.000088 5 C -0.026446 0.006528 -0.010381 -0.002372 -0.002392 -0.002099 6 C 0.014404 -0.013593 -0.012547 0.000283 0.000735 -0.000585 7 H 0.003096 -0.005457 0.010849 -0.000131 -0.000157 0.000480 8 H -0.005457 0.010289 -0.001792 0.001361 0.000423 0.000030 9 C 0.010849 -0.001792 0.014584 -0.003253 -0.001705 0.000485 10 H -0.000131 0.001361 -0.003253 0.001548 0.000630 0.000083 11 C -0.000157 0.000423 -0.001705 0.000630 0.001363 -0.000017 12 H 0.000480 0.000030 0.000485 0.000083 -0.000017 -0.002441 13 H 0.001914 -0.000264 0.000292 -0.000567 -0.000700 -0.000622 14 H 0.000182 -0.000250 0.001982 -0.000185 -0.002009 0.000123 15 C 0.008556 -0.000398 -0.002451 -0.000791 -0.000884 0.000700 16 H -0.000670 0.000107 0.000341 0.000091 -0.000010 0.000066 17 H 0.002058 0.000575 -0.001253 -0.000165 -0.000073 -0.000085 18 H 0.000723 -0.000278 -0.000036 -0.000099 -0.000087 0.000014 19 O -0.000389 0.001713 -0.002974 0.000451 -0.000068 0.002963 20 O 0.000376 -0.000802 0.000321 0.000033 0.001173 -0.000565 21 O -0.000777 0.000741 -0.000281 0.000228 0.000123 -0.000029 22 O 0.000423 -0.000413 -0.000439 -0.000182 -0.000081 -0.000034 23 H -0.000250 0.000338 0.000223 0.000119 0.000043 0.000018 13 14 15 16 17 18 1 H 0.000185 -0.000204 0.010609 -0.000018 0.000233 0.001065 2 C 0.000975 -0.000321 0.037709 -0.003621 0.003588 0.007113 3 H 0.000069 0.000034 -0.006730 0.000574 0.000133 -0.000980 4 H 0.000051 0.000001 -0.002516 -0.000816 0.000407 0.000350 5 C -0.002994 0.000030 0.049376 -0.008114 0.001274 0.004473 6 C 0.001092 -0.000688 -0.043060 -0.001385 0.009331 -0.004488 7 H 0.001914 0.000182 0.008556 -0.000670 0.002058 0.000723 8 H -0.000264 -0.000250 -0.000398 0.000107 0.000575 -0.000278 9 C 0.000292 0.001982 -0.002451 0.000341 -0.001253 -0.000036 10 H -0.000567 -0.000185 -0.000791 0.000091 -0.000165 -0.000099 11 C -0.000700 -0.002009 -0.000884 -0.000010 -0.000073 -0.000087 12 H -0.000622 0.000123 0.000700 0.000066 -0.000085 0.000014 13 H 0.000998 0.000812 -0.000511 -0.000064 -0.000004 0.000014 14 H 0.000812 0.001118 -0.000038 -0.000011 0.000006 0.000014 15 C -0.000511 -0.000038 -0.004474 0.012580 -0.016841 -0.004418 16 H -0.000064 -0.000011 0.012580 -0.001244 0.000574 0.001644 17 H -0.000004 0.000006 -0.016841 0.000574 0.003275 -0.001806 18 H 0.000014 0.000014 -0.004418 0.001644 -0.001806 -0.004722 19 O -0.000744 -0.000965 -0.047796 0.000870 0.003745 -0.006816 20 O 0.000395 0.000161 0.009388 0.001052 -0.004815 0.004829 21 O -0.000049 -0.000098 0.000213 0.000047 -0.000033 0.000004 22 O 0.000033 -0.000007 -0.000027 -0.000021 0.000002 0.000000 23 H -0.000011 -0.000016 -0.000002 0.000015 0.000000 -0.000003 19 20 21 22 23 1 H 0.002831 -0.006598 0.000032 -0.000032 -0.000004 2 C -0.015482 -0.009388 -0.000259 0.000095 -0.000039 3 H -0.002343 0.002501 -0.000067 0.000071 -0.000016 4 H -0.003866 0.004230 -0.000041 0.000017 -0.000001 5 C 0.056053 -0.007752 0.001206 -0.000208 0.000319 6 C 0.011917 0.003878 -0.001255 0.000833 -0.000726 7 H -0.000389 0.000376 -0.000777 0.000423 -0.000250 8 H 0.001713 -0.000802 0.000741 -0.000413 0.000338 9 C -0.002974 0.000321 -0.000281 -0.000439 0.000223 10 H 0.000451 0.000033 0.000228 -0.000182 0.000119 11 C -0.000068 0.001173 0.000123 -0.000081 0.000043 12 H 0.002963 -0.000565 -0.000029 -0.000034 0.000018 13 H -0.000744 0.000395 -0.000049 0.000033 -0.000011 14 H -0.000965 0.000161 -0.000098 -0.000007 -0.000016 15 C -0.047796 0.009388 0.000213 -0.000027 -0.000002 16 H 0.000870 0.001052 0.000047 -0.000021 0.000015 17 H 0.003745 -0.004815 -0.000033 0.000002 0.000000 18 H -0.006816 0.004829 0.000004 0.000000 -0.000003 19 O 0.464385 -0.173075 0.000182 -0.000068 -0.000001 20 O -0.173075 0.882656 -0.000108 0.000021 -0.000003 21 O 0.000182 -0.000108 0.000218 0.000059 -0.000018 22 O -0.000068 0.000021 0.000059 -0.000121 0.000029 23 H -0.000001 -0.000003 -0.000018 0.000029 0.000005 Mulliken charges and spin densities: 1 2 1 H 0.300935 -0.000377 2 C -1.384755 -0.002320 3 H 0.321670 0.000402 4 H 0.186372 -0.002142 5 C 2.253486 -0.002306 6 C -0.786966 0.010843 7 H 0.356633 0.000255 8 H 0.314177 0.000202 9 C 0.628404 -0.000746 10 H 0.322669 0.000581 11 C -1.014414 0.000841 12 H 0.358172 -0.000460 13 H 0.251699 0.000300 14 H 0.174300 -0.000328 15 C -1.568163 -0.001806 16 H 0.240949 0.001986 17 H 0.207457 0.000125 18 H 0.306716 -0.003490 19 O -0.277797 0.290525 20 O -0.487003 0.707909 21 O -0.553840 0.000039 22 O -0.321029 -0.000050 23 H 0.170329 0.000019 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.575778 -0.004438 5 C 2.253486 -0.002306 6 C -0.116156 0.011300 9 C 0.951073 -0.000166 11 C -0.230244 0.000353 15 C -0.813041 -0.003185 19 O -0.277797 0.290525 20 O -0.487003 0.707909 21 O -0.553840 0.000039 22 O -0.150701 -0.000031 Electronic spatial extent (au): = 1777.6503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4848 Y= -2.3754 Z= -0.1314 Tot= 2.4279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5962 YY= -58.6443 ZZ= -59.1714 XY= 2.3103 XZ= -4.3581 YZ= 3.3644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1256 YY= 4.8263 ZZ= 4.2992 XY= 2.3103 XZ= -4.3581 YZ= 3.3644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4965 YYY= -3.5643 ZZZ= -4.3544 XYY= 13.4333 XXY= -21.6836 XXZ= -10.0842 XZZ= 3.1390 YZZ= -0.6051 YYZ= -2.6172 XYZ= 6.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1513.2829 YYYY= -511.3739 ZZZZ= -250.3594 XXXY= -30.1229 XXXZ= -47.8731 YYYX= -33.0084 YYYZ= 3.3019 ZZZX= 1.3207 ZZZY= -0.1964 XXYY= -307.2558 XXZZ= -268.7870 YYZZ= -126.6164 XXYZ= 32.1121 YYXZ= -12.6071 ZZXY= -11.2456 N-N= 5.996210173981D+02 E-N=-2.457037064882D+03 KE= 5.340873499852D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.10523 -0.39437 -0.36866 2 C(13) 0.00235 2.63847 0.94147 0.88010 3 H(1) -0.00047 -2.11202 -0.75362 -0.70449 4 H(1) -0.00006 -0.24674 -0.08804 -0.08230 5 C(13) -0.00959 -10.78648 -3.84889 -3.59798 6 C(13) -0.00090 -1.01122 -0.36083 -0.33731 7 H(1) -0.00015 -0.66608 -0.23767 -0.22218 8 H(1) -0.00041 -1.82877 -0.65255 -0.61001 9 C(13) -0.00022 -0.24489 -0.08738 -0.08168 10 H(1) 0.00006 0.27409 0.09780 0.09143 11 C(13) 0.00106 1.19447 0.42622 0.39843 12 H(1) 0.00016 0.71207 0.25408 0.23752 13 H(1) -0.00003 -0.13457 -0.04802 -0.04489 14 H(1) 0.00014 0.64116 0.22878 0.21387 15 C(13) 0.00386 4.33808 1.54794 1.44703 16 H(1) -0.00029 -1.27535 -0.45508 -0.42541 17 H(1) -0.00022 -0.97786 -0.34893 -0.32618 18 H(1) -0.00019 -0.86481 -0.30859 -0.28847 19 O(17) 0.03964 -24.02972 -8.57440 -8.01545 20 O(17) 0.03988 -24.17587 -8.62655 -8.06420 21 O(17) 0.00001 -0.00534 -0.00191 -0.00178 22 O(17) -0.00003 0.01808 0.00645 0.00603 23 H(1) 0.00000 0.00212 0.00076 0.00071 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000750 -0.005201 0.005950 2 Atom -0.007760 -0.007668 0.015428 3 Atom -0.001108 0.000579 0.000529 4 Atom -0.005464 -0.000240 0.005704 5 Atom 0.000100 0.006259 -0.006359 6 Atom 0.005292 -0.001295 -0.003997 7 Atom 0.005942 -0.002975 -0.002967 8 Atom 0.002072 0.000305 -0.002378 9 Atom 0.005213 -0.002662 -0.002551 10 Atom 0.002983 -0.001936 -0.001047 11 Atom 0.006596 -0.003010 -0.003587 12 Atom 0.006388 -0.001572 -0.004815 13 Atom 0.003973 -0.001715 -0.002258 14 Atom 0.002217 -0.000905 -0.001312 15 Atom -0.000226 0.016076 -0.015851 16 Atom -0.002190 0.005739 -0.003549 17 Atom -0.004902 0.006076 -0.001174 18 Atom -0.005953 0.015072 -0.009119 19 Atom -0.598912 -0.145576 0.744488 20 Atom -1.049513 -0.315060 1.364573 21 Atom 0.002077 -0.001027 -0.001050 22 Atom 0.001066 -0.000455 -0.000612 23 Atom 0.000952 -0.000322 -0.000630 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001458 0.007456 -0.002225 2 Atom -0.004406 -0.000342 -0.009800 3 Atom -0.003089 0.002396 -0.003687 4 Atom -0.001824 0.001994 -0.010152 5 Atom -0.009915 0.003623 -0.004765 6 Atom -0.006119 -0.000455 0.000029 7 Atom -0.004677 -0.004577 0.002264 8 Atom -0.003605 0.000080 0.000076 9 Atom -0.001232 0.001251 -0.000319 10 Atom -0.000927 0.002227 -0.000451 11 Atom 0.002995 -0.000187 0.000230 12 Atom 0.006855 0.003314 0.002551 13 Atom 0.002808 -0.001657 -0.000649 14 Atom 0.001515 0.000699 0.000364 15 Atom 0.011454 0.002609 0.003888 16 Atom -0.002379 0.000629 -0.001146 17 Atom -0.002070 -0.001022 0.006164 18 Atom 0.001803 -0.000841 0.000166 19 Atom 0.388874 0.658986 0.993603 20 Atom 0.747130 1.165537 1.816660 21 Atom -0.000516 0.000102 0.000068 22 Atom -0.000818 0.000108 -0.000073 23 Atom -0.000687 -0.000085 0.000038 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0056 -3.007 -1.073 -1.003 0.2833 0.9590 0.0018 1 H(1) Bbb -0.0056 -2.972 -1.060 -0.991 0.7950 -0.2338 -0.5597 Bcc 0.0112 5.979 2.133 1.994 0.5363 -0.1600 0.8287 Baa -0.0141 -1.896 -0.676 -0.632 0.5580 0.7857 0.2670 2 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.8286 -0.5099 -0.2313 Bcc 0.0191 2.560 0.914 0.854 0.0456 -0.3503 0.9355 Baa -0.0036 -1.901 -0.678 -0.634 0.6363 0.7203 0.2764 3 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 -0.6150 0.2572 0.7454 Bcc 0.0063 3.353 1.196 1.118 -0.4658 0.6442 -0.6066 Baa -0.0079 -4.204 -1.500 -1.402 0.1263 0.8034 0.5819 4 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.9822 -0.0190 -0.1869 Bcc 0.0137 7.303 2.606 2.436 0.1391 -0.5951 0.7915 Baa -0.0080 -1.077 -0.384 -0.359 -0.2429 0.1510 0.9582 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 0.7832 0.6134 0.1019 Bcc 0.0152 2.043 0.729 0.681 -0.5723 0.7752 -0.2673 Baa -0.0050 -0.670 -0.239 -0.224 0.5069 0.8367 0.2072 6 C(13) Bbb -0.0040 -0.532 -0.190 -0.178 -0.0799 -0.1937 0.9778 Bcc 0.0090 1.202 0.429 0.401 0.8583 -0.5122 -0.0313 Baa -0.0052 -2.795 -0.997 -0.932 0.0444 0.7509 -0.6589 7 H(1) Bbb -0.0047 -2.518 -0.898 -0.840 0.5211 0.5453 0.6565 Bcc 0.0100 5.313 1.896 1.772 0.8523 -0.3725 -0.3671 Baa -0.0026 -1.377 -0.491 -0.459 0.5452 0.6933 -0.4712 8 H(1) Bbb -0.0023 -1.238 -0.442 -0.413 0.2893 0.3719 0.8820 Bcc 0.0049 2.615 0.933 0.872 0.7868 -0.6172 0.0022 Baa -0.0029 -0.394 -0.141 -0.131 0.0395 0.8286 0.5585 9 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2135 -0.5390 0.8148 Bcc 0.0056 0.752 0.268 0.251 0.9761 -0.1515 0.1556 Baa -0.0021 -1.134 -0.405 -0.378 -0.0087 0.9160 0.4012 10 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 -0.4341 -0.3649 0.8237 Bcc 0.0041 2.212 0.789 0.738 0.9008 -0.1670 0.4008 Baa -0.0040 -0.541 -0.193 -0.181 -0.2398 0.8187 -0.5217 11 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 -0.1348 0.5041 0.8530 Bcc 0.0075 1.000 0.357 0.334 0.9614 0.2749 -0.0105 Baa -0.0063 -3.343 -1.193 -1.115 0.1224 -0.6060 0.7860 12 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 -0.5357 0.6263 0.5663 Bcc 0.0114 6.080 2.170 2.028 0.8355 0.4904 0.2480 Baa -0.0029 -1.532 -0.547 -0.511 -0.4032 0.9057 -0.1309 13 H(1) Bbb -0.0027 -1.420 -0.507 -0.474 0.1533 0.2079 0.9661 Bcc 0.0055 2.952 1.053 0.985 0.9022 0.3695 -0.2227 Baa -0.0016 -0.836 -0.298 -0.279 -0.2245 0.8106 -0.5409 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.251 -0.3474 0.4520 0.8216 Bcc 0.0030 1.588 0.566 0.530 0.9104 0.3724 0.1801 Baa -0.0164 -2.206 -0.787 -0.736 -0.1009 -0.0830 0.9914 15 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 0.8837 -0.4653 0.0510 Bcc 0.0225 3.026 1.080 1.009 0.4570 0.8813 0.1203 Baa -0.0038 -2.029 -0.724 -0.677 -0.3191 0.0342 0.9471 16 H(1) Bbb -0.0028 -1.470 -0.525 -0.490 0.9088 0.2944 0.2956 Bcc 0.0066 3.499 1.249 1.167 -0.2687 0.9551 -0.1250 Baa -0.0053 -2.824 -1.008 -0.942 0.9621 0.2427 -0.1244 17 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.2256 -0.4518 0.8631 Bcc 0.0100 5.314 1.896 1.772 -0.1532 0.8585 0.4894 Baa -0.0093 -4.985 -1.779 -1.663 0.2532 -0.0253 0.9671 18 H(1) Bbb -0.0059 -3.138 -1.120 -1.047 0.9637 -0.0809 -0.2544 Bcc 0.0152 8.124 2.899 2.710 0.0847 0.9964 0.0039 Baa -0.8703 62.973 22.470 21.005 0.8874 0.1301 -0.4422 19 O(17) Bbb -0.7780 56.297 20.088 18.779 -0.3297 0.8496 -0.4117 Bcc 1.6483 -119.270 -42.559 -39.784 0.3221 0.5112 0.7968 Baa -1.5229 110.198 39.321 36.758 0.9457 -0.2016 -0.2549 20 O(17) Bbb -1.4766 106.844 38.125 35.639 0.0307 0.8363 -0.5474 Bcc 2.9995 -217.042 -77.446 -72.398 0.3235 0.5098 0.7971 Baa -0.0012 0.085 0.030 0.028 0.1456 0.8015 -0.5800 21 O(17) Bbb -0.0010 0.072 0.026 0.024 0.0697 0.5764 0.8142 Bcc 0.0022 -0.157 -0.056 -0.052 0.9869 -0.1590 0.0281 Baa -0.0008 0.059 0.021 0.020 0.3901 0.9128 0.1204 22 O(17) Bbb -0.0006 0.045 0.016 0.015 -0.1051 -0.0857 0.9908 Bcc 0.0014 -0.104 -0.037 -0.035 0.9147 -0.3992 0.0625 Baa -0.0006 -0.339 -0.121 -0.113 0.0079 -0.1046 0.9945 23 H(1) Bbb -0.0006 -0.332 -0.118 -0.111 0.4024 0.9108 0.0927 Bcc 0.0013 0.671 0.239 0.224 0.9154 -0.3994 -0.0493 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.809018 2044,0.3330038077,1.9466026403\C,-1.2173978308,-0.5500964664,1.4579278 358\H,-0.6790000348,-1.4254269576,1.8208746435\H,-2.2646069605,-0.6426 717383,1.7359048288\C,-1.0781904878,-0.4647599779,-0.0522905679\C,0.36 788356,-0.4339969207,-0.5431206578\H,0.3693121161,-0.1258299747,-1.591 7414203\H,0.7291196576,-1.4625145118,-0.5083068339\C,1.3681125903,0.42 64427748,0.2253200122\H,1.3834722304,0.1353586612,1.2786034416\C,1.147 1050251,1.921118972,0.1060185679\H,0.1933841801,2.1983405146,0.5493141 807\H,1.1306991,2.2259126199,-0.9402181298\H,1.9439221309,2.457468765, 0.6180017841\C,-1.8533071238,-1.5710064748,-0.7502078294\H,-1.49355542 61,-2.5413065197,-0.4094581954\H,-1.7241017706,-1.5117660634,-1.830677 0607\H,-2.9130347351,-1.4907346834,-0.515741534\O,-1.6429236901,0.8255 422941,-0.512198117\O,-2.8728391156,1.0082033728,-0.1419146923\O,2.682 8223965,0.2211267216,-0.2901195603\O,3.103839471,-1.0923331017,0.07673 5115\H,3.2690409217,-1.4833201135,-0.7861504512\\Version=EM64L-G09RevD .01\State=2-A\HF=-537.1846169\S2=0.754631\S2-1=0.\S2A=0.750014\RMSD=3. 847e-09\RMSF=1.210e-05\Dipole=0.1862386,-0.9291755,-0.1199424\Quadrupo le=-6.7129904,3.1901504,3.52284,1.9936662,-3.1677416,2.5362261\PG=C01 [X(C6H13O4)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 4 days 3 hours 37 minutes 11.2 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:48:19 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-p030.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.8090182044,0.3330038077,1.9466026403 C,0,-1.2173978308,-0.5500964664,1.4579278358 H,0,-0.6790000348,-1.4254269576,1.8208746435 H,0,-2.2646069605,-0.6426717383,1.7359048288 C,0,-1.0781904878,-0.4647599779,-0.0522905679 C,0,0.36788356,-0.4339969207,-0.5431206578 H,0,0.3693121161,-0.1258299747,-1.5917414203 H,0,0.7291196576,-1.4625145118,-0.5083068339 C,0,1.3681125903,0.4264427748,0.2253200122 H,0,1.3834722304,0.1353586612,1.2786034416 C,0,1.1471050251,1.921118972,0.1060185679 H,0,0.1933841801,2.1983405146,0.5493141807 H,0,1.1306991,2.2259126199,-0.9402181298 H,0,1.9439221309,2.457468765,0.6180017841 C,0,-1.8533071238,-1.5710064748,-0.7502078294 H,0,-1.4935554261,-2.5413065197,-0.4094581954 H,0,-1.7241017706,-1.5117660634,-1.8306770607 H,0,-2.9130347351,-1.4907346834,-0.515741534 O,0,-1.6429236901,0.8255422941,-0.512198117 O,0,-2.8728391156,1.0082033728,-0.1419146923 O,0,2.6828223965,0.2211267216,-0.2901195603 O,0,3.103839471,-1.0923331017,0.076735115 H,0,3.2690409217,-1.4833201135,-0.7861504512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.519 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5274 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5204 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4817 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5269 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5156 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.427 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2974 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4272 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9616 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4618 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3926 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4869 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7979 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.3258 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3152 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.0403 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6401 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.8199 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.4752 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.0971 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.2673 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.3744 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.5181 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.0229 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2223 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8513 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.3608 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.1305 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.8727 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 109.9179 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9121 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.2686 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 104.3477 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.3128 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7051 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.0097 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.8656 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.9425 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.9514 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6386 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8004 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1118 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6236 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6527 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.9677 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.2878 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.1402 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.1984 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 63.7065 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -170.2044 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -52.0019 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -56.2073 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 69.8818 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -171.9158 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -175.8082 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -49.7191 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 68.4833 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -166.1256 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 78.792 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -41.8987 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 67.1768 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -47.9056 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -168.5963 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -47.6865 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -162.7689 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 76.5405 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.7119 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -178.5974 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.7802 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 69.31 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -50.5755 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.1978 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -177.8396 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.2749 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -58.3474 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -55.6744 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -177.6354 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 65.2516 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.0015 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.7318 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 173.9775 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 179.9914 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 55.258 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -62.0326 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -64.2529 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 171.0138 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 53.7231 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 64.0972 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -55.2188 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -175.692 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -60.7507 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 179.9333 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.4601 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -175.4934 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 65.1906 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -55.2827 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -70.2392 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 49.495 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 166.088 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 121.0221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.809018 0.333004 1.946603 2 6 0 -1.217398 -0.550096 1.457928 3 1 0 -0.679000 -1.425427 1.820875 4 1 0 -2.264607 -0.642672 1.735905 5 6 0 -1.078190 -0.464760 -0.052291 6 6 0 0.367884 -0.433997 -0.543121 7 1 0 0.369312 -0.125830 -1.591741 8 1 0 0.729120 -1.462515 -0.508307 9 6 0 1.368113 0.426443 0.225320 10 1 0 1.383472 0.135359 1.278603 11 6 0 1.147105 1.921119 0.106019 12 1 0 0.193384 2.198341 0.549314 13 1 0 1.130699 2.225913 -0.940218 14 1 0 1.943922 2.457469 0.618002 15 6 0 -1.853307 -1.571006 -0.750208 16 1 0 -1.493555 -2.541307 -0.409458 17 1 0 -1.724102 -1.511766 -1.830677 18 1 0 -2.913035 -1.490735 -0.515742 19 8 0 -1.642924 0.825542 -0.512198 20 8 0 -2.872839 1.008203 -0.141915 21 8 0 2.682822 0.221127 -0.290120 22 8 0 3.103839 -1.092333 0.076735 23 1 0 3.269041 -1.483320 -0.786150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088781 0.000000 3 H 1.767708 1.089865 0.000000 4 H 1.764957 1.087423 1.770332 0.000000 5 C 2.168976 1.519020 2.142658 2.153341 0.000000 6 C 2.858690 2.555541 2.769002 3.488196 1.527413 7 H 3.757508 3.463832 3.799192 4.275264 2.140104 8 H 3.408274 2.913334 2.721996 3.830278 2.114198 9 C 2.776949 3.026188 3.188399 4.076950 2.618341 10 H 2.300500 2.695650 2.642707 3.758050 2.862028 11 C 3.120301 3.677695 4.180282 4.568296 3.266408 12 H 2.537067 3.220216 3.938224 3.939679 3.011799 13 H 3.959715 4.355558 4.922492 5.188305 3.592677 14 H 3.722528 4.443520 4.837717 5.345306 4.256980 15 C 3.462453 2.514458 2.830310 2.685466 1.520420 16 H 3.779057 2.743777 2.623561 2.966802 2.147590 17 H 4.302139 3.463593 3.799148 3.710522 2.162425 18 H 3.716994 2.766831 3.233412 2.491903 2.152688 19 O 2.642668 2.440256 3.382195 2.756104 1.481661 20 O 3.012832 2.779978 3.819428 2.573236 2.323449 21 O 4.148300 4.343060 4.297591 5.415531 3.830434 22 O 4.564915 4.568895 4.178857 5.636955 4.230824 23 H 5.234266 5.102443 4.731486 6.139113 4.524869 6 7 8 9 10 6 C 0.000000 7 H 1.092966 0.000000 8 H 1.090666 1.757845 0.000000 9 C 1.526865 2.145768 2.124778 0.000000 10 H 2.162005 3.055425 2.484839 1.092873 0.000000 11 C 2.564203 2.770803 3.464258 1.515630 2.149364 12 H 2.855357 3.164939 3.848043 2.150484 2.490796 13 H 2.795477 2.556342 3.735279 2.157067 3.059000 14 H 3.491801 3.746438 4.255653 2.147283 2.478446 15 C 2.503870 2.781501 2.596000 3.913950 4.183838 16 H 2.814884 3.271482 2.472620 4.171286 4.276842 17 H 2.682497 2.521962 2.787361 4.188743 4.694429 18 H 3.447009 3.714100 3.642271 4.748996 4.931919 19 O 2.372918 2.473786 3.295726 3.125628 3.583629 20 O 3.569761 3.728213 4.383240 4.296391 4.571205 21 O 2.419119 2.677112 2.588283 1.426988 2.038764 22 O 2.881507 3.345980 2.473581 2.311170 2.431333 23 H 3.094650 3.301543 2.555158 2.878158 3.230898 11 12 13 14 15 11 C 0.000000 12 H 1.087633 0.000000 13 H 1.089853 1.760121 0.000000 14 H 1.088446 1.770946 1.772851 0.000000 15 C 4.683005 4.481705 4.832907 5.702592 0.000000 16 H 5.210762 5.121451 5.467613 6.153022 1.089502 17 H 4.876404 4.806870 4.786757 5.933401 1.089779 18 H 5.339669 4.938973 5.508669 6.361110 1.088320 19 O 3.060513 2.526541 3.136435 4.099512 2.417510 20 O 4.129750 3.360945 4.260097 5.087144 2.839329 21 O 2.324936 3.288058 2.617419 2.524259 4.898969 22 O 3.593127 4.418440 3.992271 3.773522 5.048392 23 H 4.109596 4.979734 4.284233 4.388325 5.123225 16 17 18 19 20 16 H 0.000000 17 H 1.770019 0.000000 18 H 1.769158 1.772868 0.000000 19 O 3.371726 2.684769 2.641654 0.000000 20 O 3.817463 3.243727 2.527064 1.297369 0.000000 21 O 5.008733 4.979680 5.856193 4.373410 5.613094 22 O 4.844786 5.207990 6.059086 5.153334 6.338829 23 H 4.893215 5.101306 6.187991 5.434454 6.659236 21 22 23 21 O 0.000000 22 O 1.427240 0.000000 23 H 1.869449 0.961631 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.816630 0.471825 1.959136 2 6 0 -1.223616 -0.447468 1.541158 3 1 0 -0.677317 -1.290378 1.964084 4 1 0 -2.268081 -0.524497 1.833812 5 6 0 -1.096613 -0.474544 0.027699 6 6 0 0.345411 -0.472973 -0.475844 7 1 0 0.336915 -0.244060 -1.544535 8 1 0 0.712909 -1.494100 -0.367231 9 6 0 1.346518 0.447744 0.217972 10 1 0 1.371738 0.236302 1.289899 11 6 0 1.115864 1.928138 -0.010864 12 1 0 0.164002 2.232716 0.418250 13 1 0 1.089573 2.153772 -1.076780 14 1 0 1.913476 2.505436 0.453095 15 6 0 -1.870636 -1.633923 -0.579265 16 1 0 -1.502592 -2.574132 -0.169919 17 1 0 -1.750153 -1.654946 -1.662158 18 1 0 -2.928967 -1.541909 -0.342810 19 8 0 -1.672421 0.774784 -0.522704 20 8 0 -2.900478 0.978159 -0.157077 21 8 0 2.658373 0.211370 -0.291400 22 8 0 3.089886 -1.068761 0.169116 23 1 0 3.250680 -1.522290 -0.663464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2210052 0.7668335 0.6636668 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 599.6371393031 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 = 599.6210173981 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p030.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184616943 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.12429927D+03 **** Warning!!: The largest beta MO coefficient is 0.12536039D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.34D+01 1.52D+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= 1.06D+01 4.05D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.65D-01 1.61D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.73D-02 1.34D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.20D-04 1.59D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.23D-06 1.12D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-08 1.03D-05. 49 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.01D-10 6.77D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.80D-12 9.42D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.94D-14 1.07D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.20D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 541 with 72 vectors. Isotropic polarizability for W= 0.000000 94.38 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 -- -19.37000 -19.32041 -19.31641 -19.31520 -10.37003 Alpha occ. eigenvalues -- -10.34908 -10.29806 -10.29065 -10.28986 -10.28058 Alpha occ. eigenvalues -- -1.30672 -1.24009 -1.02842 -0.99694 -0.89401 Alpha occ. eigenvalues -- -0.86120 -0.81322 -0.80224 -0.70443 -0.67101 Alpha occ. eigenvalues -- -0.64357 -0.60781 -0.60417 -0.59265 -0.57288 Alpha occ. eigenvalues -- -0.54948 -0.54328 -0.52207 -0.50897 -0.49389 Alpha occ. eigenvalues -- -0.48575 -0.47741 -0.47597 -0.45724 -0.44393 Alpha occ. eigenvalues -- -0.43661 -0.43412 -0.40383 -0.36458 -0.36261 Alpha occ. eigenvalues -- -0.35147 Alpha virt. eigenvalues -- 0.02585 0.03475 0.03723 0.04008 0.05109 Alpha virt. eigenvalues -- 0.05443 0.05522 0.05850 0.06756 0.07431 Alpha virt. eigenvalues -- 0.07886 0.07998 0.08653 0.09677 0.09958 Alpha virt. eigenvalues -- 0.10998 0.11298 0.11472 0.11973 0.12504 Alpha virt. eigenvalues -- 0.12893 0.13096 0.13276 0.13587 0.13898 Alpha virt. eigenvalues -- 0.14238 0.15000 0.15079 0.15235 0.16248 Alpha virt. eigenvalues -- 0.16690 0.17024 0.17222 0.18038 0.18281 Alpha virt. eigenvalues -- 0.18639 0.18989 0.19643 0.20181 0.20983 Alpha virt. eigenvalues -- 0.21654 0.21912 0.22003 0.22768 0.23270 Alpha virt. eigenvalues -- 0.23573 0.23872 0.24634 0.25019 0.25657 Alpha virt. eigenvalues -- 0.25722 0.25980 0.26411 0.27038 0.27249 Alpha virt. eigenvalues -- 0.27887 0.28187 0.28820 0.28944 0.29885 Alpha virt. eigenvalues -- 0.30018 0.30574 0.31113 0.31329 0.32512 Alpha virt. eigenvalues -- 0.32650 0.33133 0.33515 0.33651 0.34453 Alpha virt. eigenvalues -- 0.34876 0.35189 0.36167 0.36514 0.36719 Alpha virt. eigenvalues -- 0.37503 0.37552 0.37881 0.37965 0.38758 Alpha virt. eigenvalues -- 0.39174 0.39705 0.39884 0.40097 0.40454 Alpha virt. eigenvalues -- 0.40945 0.41326 0.41869 0.42329 0.42907 Alpha virt. eigenvalues -- 0.43099 0.43624 0.44068 0.44440 0.44684 Alpha virt. eigenvalues -- 0.44836 0.45458 0.45827 0.46001 0.46922 Alpha virt. eigenvalues -- 0.47798 0.47897 0.48430 0.48986 0.49485 Alpha virt. eigenvalues -- 0.50317 0.50573 0.51148 0.51741 0.52240 Alpha virt. eigenvalues -- 0.52646 0.52994 0.53272 0.53501 0.53846 Alpha virt. eigenvalues -- 0.54480 0.54831 0.55055 0.56124 0.56620 Alpha virt. eigenvalues -- 0.57095 0.57888 0.58237 0.59073 0.59372 Alpha virt. eigenvalues -- 0.59530 0.60507 0.60984 0.61198 0.62093 Alpha virt. eigenvalues -- 0.63001 0.63410 0.63665 0.64146 0.65111 Alpha virt. eigenvalues -- 0.65423 0.66491 0.67139 0.67839 0.68204 Alpha virt. eigenvalues -- 0.68803 0.69335 0.69873 0.70379 0.70769 Alpha virt. eigenvalues -- 0.72020 0.72957 0.73337 0.73969 0.74489 Alpha virt. eigenvalues -- 0.74683 0.75483 0.76249 0.76540 0.77728 Alpha virt. eigenvalues -- 0.78146 0.78745 0.79258 0.80459 0.80807 Alpha virt. eigenvalues -- 0.81136 0.81639 0.81918 0.82584 0.83410 Alpha virt. eigenvalues -- 0.83849 0.84612 0.84876 0.85759 0.86519 Alpha virt. eigenvalues -- 0.86855 0.87296 0.87795 0.88222 0.89127 Alpha virt. eigenvalues -- 0.89526 0.89871 0.90179 0.91220 0.91985 Alpha virt. eigenvalues -- 0.92241 0.92426 0.93059 0.93623 0.93650 Alpha virt. eigenvalues -- 0.94367 0.94822 0.95516 0.96053 0.96518 Alpha virt. eigenvalues -- 0.96712 0.97245 0.98124 0.98610 0.99064 Alpha virt. eigenvalues -- 0.99924 1.00394 1.00858 1.01702 1.02175 Alpha virt. eigenvalues -- 1.02698 1.02990 1.03580 1.03848 1.05213 Alpha virt. eigenvalues -- 1.06094 1.06483 1.06704 1.07894 1.08216 Alpha virt. eigenvalues -- 1.08710 1.10180 1.10497 1.10650 1.11909 Alpha virt. eigenvalues -- 1.12100 1.12715 1.12812 1.13295 1.14213 Alpha virt. eigenvalues -- 1.14374 1.15214 1.16026 1.16944 1.17628 Alpha virt. eigenvalues -- 1.17708 1.18420 1.19350 1.20531 1.21128 Alpha virt. eigenvalues -- 1.21923 1.22219 1.23352 1.24052 1.25030 Alpha virt. eigenvalues -- 1.25294 1.26586 1.27638 1.27989 1.28584 Alpha virt. eigenvalues -- 1.29303 1.30087 1.31105 1.31576 1.32582 Alpha virt. eigenvalues -- 1.33143 1.33411 1.33792 1.34374 1.34961 Alpha virt. eigenvalues -- 1.36120 1.37323 1.37611 1.37964 1.38627 Alpha virt. eigenvalues -- 1.39868 1.40589 1.41794 1.42570 1.42801 Alpha virt. eigenvalues -- 1.43781 1.44324 1.44642 1.45451 1.45869 Alpha virt. eigenvalues -- 1.46459 1.47233 1.47599 1.48388 1.49082 Alpha virt. eigenvalues -- 1.49931 1.50456 1.51547 1.52391 1.52485 Alpha virt. eigenvalues -- 1.53650 1.53879 1.55072 1.55926 1.56532 Alpha virt. eigenvalues -- 1.57052 1.57300 1.58387 1.59080 1.59397 Alpha virt. eigenvalues -- 1.60355 1.60933 1.62176 1.62852 1.63176 Alpha virt. eigenvalues -- 1.63337 1.63812 1.64351 1.65033 1.65821 Alpha virt. eigenvalues -- 1.66339 1.66932 1.67522 1.68043 1.68472 Alpha virt. eigenvalues -- 1.69397 1.69880 1.70666 1.71514 1.71920 Alpha virt. eigenvalues -- 1.73556 1.74731 1.74788 1.75778 1.76062 Alpha virt. eigenvalues -- 1.76429 1.77316 1.77589 1.78123 1.79033 Alpha virt. eigenvalues -- 1.80223 1.80624 1.80814 1.82387 1.82875 Alpha virt. eigenvalues -- 1.83862 1.84184 1.85031 1.85565 1.86479 Alpha virt. eigenvalues -- 1.86823 1.88125 1.88761 1.89825 1.90228 Alpha virt. eigenvalues -- 1.90931 1.92398 1.92500 1.93648 1.94384 Alpha virt. eigenvalues -- 1.95337 1.95668 1.96374 1.97607 1.99162 Alpha virt. eigenvalues -- 1.99631 2.01098 2.01268 2.02448 2.02824 Alpha virt. eigenvalues -- 2.04390 2.05112 2.05896 2.06110 2.07075 Alpha virt. eigenvalues -- 2.08649 2.08938 2.09880 2.10381 2.11619 Alpha virt. eigenvalues -- 2.12075 2.13357 2.14363 2.15330 2.16886 Alpha virt. eigenvalues -- 2.17129 2.18098 2.18370 2.19080 2.20798 Alpha virt. eigenvalues -- 2.22942 2.23045 2.23504 2.23922 2.24052 Alpha virt. eigenvalues -- 2.25957 2.25977 2.27584 2.28319 2.30063 Alpha virt. eigenvalues -- 2.30584 2.31199 2.32032 2.32864 2.33881 Alpha virt. eigenvalues -- 2.34315 2.35003 2.36560 2.37345 2.38096 Alpha virt. eigenvalues -- 2.39406 2.40800 2.41052 2.42186 2.43568 Alpha virt. eigenvalues -- 2.44538 2.45528 2.47174 2.48352 2.49378 Alpha virt. eigenvalues -- 2.51080 2.51689 2.54419 2.54968 2.56981 Alpha virt. eigenvalues -- 2.57847 2.58001 2.59661 2.62114 2.62364 Alpha virt. eigenvalues -- 2.65063 2.67893 2.68751 2.69952 2.71613 Alpha virt. eigenvalues -- 2.72636 2.74157 2.74930 2.75998 2.78205 Alpha virt. eigenvalues -- 2.79504 2.80974 2.81738 2.83907 2.88490 Alpha virt. eigenvalues -- 2.89202 2.90847 2.94402 2.95411 2.96909 Alpha virt. eigenvalues -- 2.98531 3.00838 3.02395 3.04783 3.05646 Alpha virt. eigenvalues -- 3.06071 3.07049 3.12827 3.14567 3.15493 Alpha virt. eigenvalues -- 3.18022 3.19720 3.20314 3.23525 3.26547 Alpha virt. eigenvalues -- 3.26857 3.27893 3.29374 3.30168 3.32126 Alpha virt. eigenvalues -- 3.32603 3.35041 3.35369 3.37422 3.37706 Alpha virt. eigenvalues -- 3.38712 3.39424 3.40915 3.42775 3.43446 Alpha virt. eigenvalues -- 3.45392 3.47482 3.48709 3.49126 3.49351 Alpha virt. eigenvalues -- 3.51587 3.52568 3.53543 3.54874 3.56387 Alpha virt. eigenvalues -- 3.57430 3.58178 3.59044 3.59468 3.60372 Alpha virt. eigenvalues -- 3.61653 3.62867 3.64102 3.64749 3.64942 Alpha virt. eigenvalues -- 3.65955 3.67176 3.69339 3.70156 3.70890 Alpha virt. eigenvalues -- 3.71443 3.72027 3.72699 3.72951 3.74949 Alpha virt. eigenvalues -- 3.76661 3.78654 3.79228 3.80431 3.81803 Alpha virt. eigenvalues -- 3.82689 3.83863 3.84799 3.85371 3.86768 Alpha virt. eigenvalues -- 3.87712 3.88562 3.89760 3.91096 3.92441 Alpha virt. eigenvalues -- 3.92714 3.94316 3.94624 3.96736 3.98007 Alpha virt. eigenvalues -- 3.98738 4.00068 4.01513 4.02713 4.04718 Alpha virt. eigenvalues -- 4.05831 4.06491 4.06815 4.07165 4.07673 Alpha virt. eigenvalues -- 4.09379 4.10224 4.11126 4.11863 4.12412 Alpha virt. eigenvalues -- 4.13280 4.14880 4.16081 4.16528 4.17367 Alpha virt. eigenvalues -- 4.19427 4.22523 4.22582 4.24326 4.25681 Alpha virt. eigenvalues -- 4.26508 4.29026 4.29257 4.31604 4.33112 Alpha virt. eigenvalues -- 4.34825 4.35508 4.35673 4.37766 4.40926 Alpha virt. eigenvalues -- 4.41305 4.43696 4.44556 4.45231 4.46928 Alpha virt. eigenvalues -- 4.48701 4.48943 4.50285 4.53179 4.53901 Alpha virt. eigenvalues -- 4.54784 4.56367 4.57218 4.58098 4.59550 Alpha virt. eigenvalues -- 4.59877 4.60886 4.62038 4.62548 4.64849 Alpha virt. eigenvalues -- 4.66760 4.67002 4.68533 4.69284 4.71768 Alpha virt. eigenvalues -- 4.73097 4.73525 4.74253 4.75003 4.77228 Alpha virt. eigenvalues -- 4.77863 4.79714 4.80599 4.81220 4.83591 Alpha virt. eigenvalues -- 4.85930 4.87338 4.88191 4.88673 4.90630 Alpha virt. eigenvalues -- 4.93265 4.95346 4.96694 4.98264 4.99844 Alpha virt. eigenvalues -- 5.02328 5.02789 5.04879 5.05770 5.07718 Alpha virt. eigenvalues -- 5.08039 5.09454 5.11341 5.11779 5.12829 Alpha virt. eigenvalues -- 5.13944 5.14861 5.16904 5.18329 5.19340 Alpha virt. eigenvalues -- 5.19660 5.21262 5.21866 5.24897 5.25470 Alpha virt. eigenvalues -- 5.26412 5.27954 5.29110 5.30330 5.31637 Alpha virt. eigenvalues -- 5.32558 5.34336 5.34637 5.37812 5.39845 Alpha virt. eigenvalues -- 5.41905 5.43672 5.46104 5.46685 5.49069 Alpha virt. eigenvalues -- 5.50185 5.52393 5.53219 5.55939 5.58077 Alpha virt. eigenvalues -- 5.59447 5.63044 5.66469 5.67949 5.70311 Alpha virt. eigenvalues -- 5.71149 5.73172 5.82420 5.83271 5.85467 Alpha virt. eigenvalues -- 5.87103 5.87875 5.89182 5.92190 5.95108 Alpha virt. eigenvalues -- 5.97241 5.97520 5.99182 6.01526 6.04700 Alpha virt. eigenvalues -- 6.05845 6.06518 6.07799 6.09533 6.09804 Alpha virt. eigenvalues -- 6.15403 6.21733 6.28068 6.28323 6.29672 Alpha virt. eigenvalues -- 6.31907 6.33345 6.34507 6.42284 6.44539 Alpha virt. eigenvalues -- 6.48259 6.50976 6.53370 6.54553 6.59915 Alpha virt. eigenvalues -- 6.61004 6.62390 6.63530 6.65246 6.65994 Alpha virt. eigenvalues -- 6.67133 6.70650 6.71015 6.73072 6.75334 Alpha virt. eigenvalues -- 6.76401 6.81549 6.83228 6.84727 6.86417 Alpha virt. eigenvalues -- 6.89121 6.91765 6.95284 6.95675 6.98968 Alpha virt. eigenvalues -- 7.00161 7.04436 7.09728 7.10766 7.12122 Alpha virt. eigenvalues -- 7.21069 7.22080 7.23921 7.26868 7.30114 Alpha virt. eigenvalues -- 7.36278 7.37985 7.45400 7.51099 7.52214 Alpha virt. eigenvalues -- 7.58429 7.76064 7.84318 7.90953 8.02962 Alpha virt. eigenvalues -- 8.21308 8.38328 8.43103 13.76767 15.07964 Alpha virt. eigenvalues -- 15.60833 16.12480 17.70693 17.86023 18.06531 Alpha virt. eigenvalues -- 18.19288 18.89297 19.77660 Beta occ. eigenvalues -- -19.36095 -19.31641 -19.31520 -19.30370 -10.37037 Beta occ. eigenvalues -- -10.34908 -10.29806 -10.29049 -10.28962 -10.28056 Beta occ. eigenvalues -- -1.27806 -1.24009 -1.02806 -0.97678 -0.87418 Beta occ. eigenvalues -- -0.85943 -0.81209 -0.80177 -0.70100 -0.66331 Beta occ. eigenvalues -- -0.64322 -0.60284 -0.58614 -0.57913 -0.55152 Beta occ. eigenvalues -- -0.54261 -0.53909 -0.51689 -0.50084 -0.49016 Beta occ. eigenvalues -- -0.47697 -0.47530 -0.47011 -0.45198 -0.44131 Beta occ. eigenvalues -- -0.43417 -0.42598 -0.40379 -0.35237 -0.34504 Beta virt. eigenvalues -- -0.02985 0.02592 0.03503 0.03748 0.04018 Beta virt. eigenvalues -- 0.05140 0.05446 0.05546 0.05916 0.06785 Beta virt. eigenvalues -- 0.07449 0.07894 0.08027 0.08689 0.09705 Beta virt. eigenvalues -- 0.09985 0.11019 0.11334 0.11493 0.12077 Beta virt. eigenvalues -- 0.12555 0.13006 0.13122 0.13335 0.13611 Beta virt. eigenvalues -- 0.13908 0.14268 0.15026 0.15145 0.15344 Beta virt. eigenvalues -- 0.16261 0.16707 0.17059 0.17243 0.18280 Beta virt. eigenvalues -- 0.18356 0.18738 0.19192 0.19708 0.20195 Beta virt. eigenvalues -- 0.21005 0.21730 0.22004 0.22411 0.22800 Beta virt. eigenvalues -- 0.23281 0.23592 0.24066 0.24766 0.25079 Beta virt. eigenvalues -- 0.25877 0.25923 0.26112 0.26660 0.27064 Beta virt. eigenvalues -- 0.27345 0.27968 0.28294 0.28866 0.29063 Beta virt. eigenvalues -- 0.30048 0.30068 0.30735 0.31222 0.31478 Beta virt. eigenvalues -- 0.32582 0.32703 0.33180 0.33568 0.33690 Beta virt. eigenvalues -- 0.34487 0.34890 0.35246 0.36203 0.36572 Beta virt. eigenvalues -- 0.36761 0.37530 0.37603 0.37901 0.37986 Beta virt. eigenvalues -- 0.38799 0.39213 0.39743 0.39889 0.40116 Beta virt. eigenvalues -- 0.40543 0.40958 0.41365 0.41891 0.42386 Beta virt. eigenvalues -- 0.42939 0.43121 0.43662 0.44092 0.44477 Beta virt. eigenvalues -- 0.44716 0.44865 0.45501 0.45842 0.46036 Beta virt. eigenvalues -- 0.46974 0.47884 0.47923 0.48492 0.49013 Beta virt. eigenvalues -- 0.49511 0.50356 0.50592 0.51186 0.51789 Beta virt. eigenvalues -- 0.52239 0.52674 0.53035 0.53295 0.53541 Beta virt. eigenvalues -- 0.53899 0.54498 0.54862 0.55074 0.56152 Beta virt. eigenvalues -- 0.56678 0.57108 0.57902 0.58262 0.59087 Beta virt. eigenvalues -- 0.59430 0.59620 0.60537 0.61044 0.61232 Beta virt. eigenvalues -- 0.62121 0.63059 0.63420 0.63728 0.64204 Beta virt. eigenvalues -- 0.65174 0.65476 0.66518 0.67179 0.67930 Beta virt. eigenvalues -- 0.68299 0.68867 0.69472 0.69931 0.70396 Beta virt. eigenvalues -- 0.70801 0.72081 0.73008 0.73371 0.74090 Beta virt. eigenvalues -- 0.74540 0.74736 0.75588 0.76518 0.76590 Beta virt. eigenvalues -- 0.77749 0.78176 0.78839 0.79297 0.80494 Beta virt. eigenvalues -- 0.80845 0.81179 0.81717 0.81962 0.82695 Beta virt. eigenvalues -- 0.83528 0.84004 0.84793 0.85035 0.85795 Beta virt. eigenvalues -- 0.86581 0.86910 0.87325 0.87870 0.88271 Beta virt. eigenvalues -- 0.89172 0.89559 0.89950 0.90224 0.91313 Beta virt. eigenvalues -- 0.92053 0.92400 0.92502 0.93109 0.93664 Beta virt. eigenvalues -- 0.93720 0.94409 0.94863 0.95590 0.96140 Beta virt. eigenvalues -- 0.96580 0.96769 0.97358 0.98199 0.98660 Beta virt. eigenvalues -- 0.99102 0.99973 1.00463 1.00916 1.01729 Beta virt. eigenvalues -- 1.02250 1.02728 1.03161 1.03689 1.04000 Beta virt. eigenvalues -- 1.05270 1.06241 1.06527 1.06787 1.08004 Beta virt. eigenvalues -- 1.08327 1.08783 1.10246 1.10521 1.10684 Beta virt. eigenvalues -- 1.11971 1.12128 1.12773 1.12888 1.13310 Beta virt. eigenvalues -- 1.14222 1.14412 1.15244 1.16056 1.16966 Beta virt. eigenvalues -- 1.17648 1.17740 1.18482 1.19370 1.20556 Beta virt. eigenvalues -- 1.21134 1.21942 1.22278 1.23446 1.24110 Beta virt. eigenvalues -- 1.25047 1.25320 1.26621 1.27721 1.28054 Beta virt. eigenvalues -- 1.28609 1.29335 1.30135 1.31127 1.31617 Beta virt. eigenvalues -- 1.32595 1.33243 1.33435 1.33840 1.34425 Beta virt. eigenvalues -- 1.35049 1.36193 1.37340 1.37760 1.38095 Beta virt. eigenvalues -- 1.38689 1.39928 1.40706 1.41887 1.42648 Beta virt. eigenvalues -- 1.42870 1.43857 1.44352 1.44742 1.45516 Beta virt. eigenvalues -- 1.45931 1.46579 1.47259 1.47628 1.48447 Beta virt. eigenvalues -- 1.49320 1.49993 1.50528 1.51632 1.52482 Beta virt. eigenvalues -- 1.52590 1.53734 1.53981 1.55145 1.56181 Beta virt. eigenvalues -- 1.56581 1.57174 1.57356 1.58440 1.59147 Beta virt. eigenvalues -- 1.59440 1.60413 1.60994 1.62333 1.62884 Beta virt. eigenvalues -- 1.63237 1.63424 1.63841 1.64375 1.65059 Beta virt. eigenvalues -- 1.65862 1.66376 1.67045 1.67634 1.68078 Beta virt. eigenvalues -- 1.68540 1.69550 1.69911 1.70744 1.71624 Beta virt. eigenvalues -- 1.71978 1.73605 1.74784 1.74933 1.75844 Beta virt. eigenvalues -- 1.76240 1.76486 1.77376 1.77641 1.78139 Beta virt. eigenvalues -- 1.79106 1.80284 1.80652 1.80890 1.82432 Beta virt. eigenvalues -- 1.82975 1.83900 1.84227 1.85141 1.85669 Beta virt. eigenvalues -- 1.86558 1.86894 1.88202 1.88879 1.89901 Beta virt. eigenvalues -- 1.90343 1.91013 1.92540 1.92673 1.93793 Beta virt. eigenvalues -- 1.94447 1.95429 1.95792 1.96486 1.97818 Beta virt. eigenvalues -- 1.99256 1.99835 2.01229 2.01347 2.02594 Beta virt. eigenvalues -- 2.02911 2.04582 2.05210 2.06092 2.06356 Beta virt. eigenvalues -- 2.07163 2.08887 2.08984 2.09981 2.10479 Beta virt. eigenvalues -- 2.11807 2.12266 2.13524 2.14563 2.15463 Beta virt. eigenvalues -- 2.17003 2.17255 2.18286 2.19029 2.19195 Beta virt. eigenvalues -- 2.20917 2.23164 2.23538 2.23863 2.24029 Beta virt. eigenvalues -- 2.24590 2.26083 2.26227 2.28207 2.28859 Beta virt. eigenvalues -- 2.30364 2.30829 2.31456 2.32294 2.33301 Beta virt. eigenvalues -- 2.34033 2.34605 2.35296 2.36733 2.37853 Beta virt. eigenvalues -- 2.38209 2.39570 2.40970 2.41292 2.42379 Beta virt. eigenvalues -- 2.43694 2.44813 2.45635 2.47509 2.48465 Beta virt. eigenvalues -- 2.49607 2.51351 2.52027 2.54512 2.55115 Beta virt. eigenvalues -- 2.57143 2.58010 2.58221 2.60003 2.62409 Beta virt. eigenvalues -- 2.63063 2.65218 2.68051 2.68946 2.70394 Beta virt. eigenvalues -- 2.71725 2.72781 2.74280 2.75105 2.76256 Beta virt. eigenvalues -- 2.78574 2.79623 2.81175 2.81989 2.84082 Beta virt. eigenvalues -- 2.88768 2.89338 2.91132 2.94483 2.95752 Beta virt. eigenvalues -- 2.97138 2.98643 3.01083 3.02617 3.05010 Beta virt. eigenvalues -- 3.05751 3.06229 3.07230 3.12995 3.14793 Beta virt. eigenvalues -- 3.15593 3.18181 3.19861 3.20500 3.23868 Beta virt. eigenvalues -- 3.26658 3.27068 3.28010 3.29507 3.30944 Beta virt. eigenvalues -- 3.32239 3.32669 3.35142 3.35575 3.37509 Beta virt. eigenvalues -- 3.38076 3.38810 3.39545 3.41002 3.42946 Beta virt. eigenvalues -- 3.43717 3.45443 3.47639 3.48760 3.49217 Beta virt. eigenvalues -- 3.49539 3.51719 3.52649 3.53587 3.54971 Beta virt. eigenvalues -- 3.56463 3.57479 3.58214 3.59090 3.59563 Beta virt. eigenvalues -- 3.60515 3.61716 3.62942 3.64157 3.64837 Beta virt. eigenvalues -- 3.64974 3.65999 3.67244 3.69404 3.70306 Beta virt. eigenvalues -- 3.70950 3.71483 3.72085 3.72816 3.72990 Beta virt. eigenvalues -- 3.75040 3.76746 3.78697 3.79262 3.80517 Beta virt. eigenvalues -- 3.81847 3.82765 3.83893 3.84843 3.85445 Beta virt. eigenvalues -- 3.86848 3.87790 3.88679 3.89793 3.91162 Beta virt. eigenvalues -- 3.92494 3.92731 3.94350 3.94699 3.96790 Beta virt. eigenvalues -- 3.98090 3.98860 4.00114 4.01556 4.02811 Beta virt. eigenvalues -- 4.04766 4.05877 4.06550 4.06863 4.07196 Beta virt. eigenvalues -- 4.07708 4.09431 4.10276 4.11193 4.11915 Beta virt. eigenvalues -- 4.12483 4.13401 4.14954 4.16173 4.16558 Beta virt. eigenvalues -- 4.17410 4.19620 4.22594 4.22707 4.24379 Beta virt. eigenvalues -- 4.25786 4.26560 4.29064 4.29343 4.31702 Beta virt. eigenvalues -- 4.33197 4.34874 4.35563 4.35713 4.38109 Beta virt. eigenvalues -- 4.41043 4.41394 4.44022 4.44739 4.45269 Beta virt. eigenvalues -- 4.47060 4.48747 4.49102 4.50382 4.53251 Beta virt. eigenvalues -- 4.54050 4.55038 4.56450 4.57607 4.58261 Beta virt. eigenvalues -- 4.59941 4.60047 4.61007 4.62219 4.62704 Beta virt. eigenvalues -- 4.64924 4.66825 4.67204 4.68691 4.69640 Beta virt. eigenvalues -- 4.71995 4.73127 4.73887 4.74876 4.75756 Beta virt. eigenvalues -- 4.77654 4.78180 4.80018 4.80812 4.81455 Beta virt. eigenvalues -- 4.84006 4.86325 4.87528 4.88246 4.88831 Beta virt. eigenvalues -- 4.90729 4.93477 4.95622 4.97132 4.98345 Beta virt. eigenvalues -- 4.99991 5.02465 5.02933 5.04921 5.05806 Beta virt. eigenvalues -- 5.07752 5.08154 5.09515 5.11376 5.11832 Beta virt. eigenvalues -- 5.12910 5.14079 5.14914 5.16996 5.18365 Beta virt. eigenvalues -- 5.19389 5.19757 5.21367 5.21926 5.24924 Beta virt. eigenvalues -- 5.25532 5.26456 5.28062 5.29148 5.30391 Beta virt. eigenvalues -- 5.31679 5.32598 5.34442 5.34765 5.37923 Beta virt. eigenvalues -- 5.39901 5.41937 5.43740 5.46140 5.46758 Beta virt. eigenvalues -- 5.49137 5.50239 5.52455 5.53297 5.55965 Beta virt. eigenvalues -- 5.58111 5.59543 5.63076 5.66492 5.68018 Beta virt. eigenvalues -- 5.70340 5.71171 5.73211 5.83258 5.83420 Beta virt. eigenvalues -- 5.85570 5.87257 5.87952 5.89374 5.92359 Beta virt. eigenvalues -- 5.95172 5.97487 5.97869 5.99464 6.01851 Beta virt. eigenvalues -- 6.04851 6.06060 6.07519 6.08238 6.09978 Beta virt. eigenvalues -- 6.10798 6.16088 6.21810 6.28834 6.29993 Beta virt. eigenvalues -- 6.32341 6.33823 6.34153 6.36856 6.42422 Beta virt. eigenvalues -- 6.45210 6.49259 6.51537 6.53476 6.56515 Beta virt. eigenvalues -- 6.60035 6.61800 6.62734 6.64700 6.65566 Beta virt. eigenvalues -- 6.66533 6.67501 6.71520 6.72696 6.74400 Beta virt. eigenvalues -- 6.75879 6.76814 6.82523 6.84673 6.88379 Beta virt. eigenvalues -- 6.89620 6.90822 6.91810 6.95663 6.96882 Beta virt. eigenvalues -- 6.99321 7.00220 7.08619 7.10622 7.11607 Beta virt. eigenvalues -- 7.12848 7.21941 7.23373 7.26563 7.27576 Beta virt. eigenvalues -- 7.31218 7.36792 7.40358 7.46899 7.51690 Beta virt. eigenvalues -- 7.54571 7.58634 7.76075 7.85409 7.90997 Beta virt. eigenvalues -- 8.04249 8.21312 8.38332 8.44133 13.79571 Beta virt. eigenvalues -- 15.07967 15.60866 16.13763 17.70696 17.86040 Beta virt. eigenvalues -- 18.06563 18.19292 18.89317 19.77693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.567113 0.429729 -0.027966 -0.048564 -0.124359 -0.128711 2 C 0.429729 7.208556 0.330977 0.567914 -0.953361 -0.044145 3 H -0.027966 0.330977 0.378420 -0.006929 0.054153 0.007217 4 H -0.048564 0.567914 -0.006929 0.498583 -0.216814 0.055734 5 C -0.124359 -0.953361 0.054153 -0.216814 7.543913 -0.935315 6 C -0.128711 -0.044145 0.007217 0.055734 -0.935315 7.218763 7 H 0.021941 0.125283 0.016458 0.007239 -0.391174 0.215495 8 H -0.003185 0.036891 0.005372 0.003418 -0.138805 0.465476 9 C -0.017056 -0.128458 -0.013097 0.006784 0.176463 -0.106213 10 H -0.014985 0.021549 -0.002949 0.004299 0.024070 -0.051513 11 C -0.009666 -0.032593 -0.002515 -0.002589 0.005890 0.078806 12 H 0.014561 -0.013623 0.000702 -0.004450 0.015082 -0.027096 13 H -0.001931 -0.002918 0.000236 -0.000411 0.016616 -0.002702 14 H -0.003601 -0.003800 -0.000877 0.000085 -0.008598 0.004346 15 C 0.022833 -0.210522 -0.043321 -0.068530 -0.539074 -0.178158 16 H 0.001236 -0.051888 -0.011390 -0.005135 0.020577 -0.022907 17 H -0.000439 0.007239 -0.005397 0.001969 -0.082755 -0.021983 18 H -0.003871 -0.067201 -0.001425 -0.017368 -0.044545 -0.003730 19 O 0.009457 0.141297 -0.001646 0.015779 -0.408934 0.107358 20 O 0.013236 0.018533 0.001659 0.023921 -0.251101 0.017655 21 O 0.004198 0.009032 0.002140 -0.000859 -0.038643 0.099524 22 O -0.000647 -0.004850 -0.001208 -0.000406 0.024884 0.031810 23 H -0.000259 0.001114 -0.000282 -0.000043 -0.001658 0.007253 7 8 9 10 11 12 1 H 0.021941 -0.003185 -0.017056 -0.014985 -0.009666 0.014561 2 C 0.125283 0.036891 -0.128458 0.021549 -0.032593 -0.013623 3 H 0.016458 0.005372 -0.013097 -0.002949 -0.002515 0.000702 4 H 0.007239 0.003418 0.006784 0.004299 -0.002589 -0.004450 5 C -0.391174 -0.138805 0.176463 0.024070 0.005890 0.015082 6 C 0.215495 0.465476 -0.106213 -0.051513 0.078806 -0.027096 7 H 1.219088 0.042958 -0.227544 0.007090 -0.111700 0.029841 8 H 0.042958 0.543256 -0.157202 -0.026715 0.012878 0.002531 9 C -0.227544 -0.157202 6.150879 0.316717 -0.241857 0.010836 10 H 0.007090 -0.026715 0.316717 0.609179 -0.086178 0.004692 11 C -0.111700 0.012878 -0.241857 -0.086178 6.205595 0.290615 12 H 0.029841 0.002531 0.010836 0.004692 0.290615 0.400693 13 H -0.036341 -0.000052 -0.035367 -0.004334 0.416323 -0.021909 14 H -0.021008 0.000623 -0.048102 -0.041980 0.498056 -0.047440 15 C -0.170161 -0.043348 0.029343 0.002688 -0.000553 -0.005894 16 H -0.014629 -0.017669 0.010379 0.000770 0.001829 0.000519 17 H -0.067458 -0.020145 0.006019 0.001082 -0.000952 -0.002231 18 H -0.008108 0.003860 0.000555 -0.000556 0.002252 0.000522 19 O -0.001688 0.009091 -0.001436 -0.003250 -0.029234 -0.024558 20 O -0.001697 -0.002196 -0.003889 -0.000965 0.007667 0.019744 21 O 0.060267 0.024205 -0.327834 -0.073042 0.029952 -0.004136 22 O -0.038642 -0.058970 -0.036771 -0.021445 -0.022995 0.002557 23 H -0.012145 0.003550 0.008447 0.013106 0.005385 0.000270 13 14 15 16 17 18 1 H -0.001931 -0.003601 0.022833 0.001236 -0.000439 -0.003871 2 C -0.002918 -0.003800 -0.210522 -0.051888 0.007239 -0.067201 3 H 0.000236 -0.000877 -0.043321 -0.011390 -0.005397 -0.001425 4 H -0.000411 0.000085 -0.068530 -0.005135 0.001969 -0.017368 5 C 0.016616 -0.008598 -0.539074 0.020577 -0.082755 -0.044545 6 C -0.002702 0.004346 -0.178158 -0.022907 -0.021983 -0.003730 7 H -0.036341 -0.021008 -0.170161 -0.014629 -0.067458 -0.008108 8 H -0.000052 0.000623 -0.043348 -0.017669 -0.020145 0.003860 9 C -0.035367 -0.048102 0.029343 0.010379 0.006019 0.000555 10 H -0.004334 -0.041980 0.002688 0.000770 0.001082 -0.000556 11 C 0.416323 0.498056 -0.000553 0.001829 -0.000952 0.002252 12 H -0.021909 -0.047440 -0.005894 0.000519 -0.002231 0.000522 13 H 0.388781 0.030223 0.000032 0.000112 -0.000244 0.000199 14 H 0.030223 0.441956 0.001314 0.000061 0.000087 0.000191 15 C 0.000032 0.001314 7.274172 0.459918 0.485990 0.463965 16 H 0.000112 0.000061 0.459918 0.395687 -0.000319 0.005932 17 H -0.000244 0.000087 0.485990 -0.000319 0.471423 -0.025056 18 H 0.000199 0.000191 0.463965 0.005932 -0.025056 0.400829 19 O 0.001619 0.000354 0.036923 -0.013290 0.042455 -0.008710 20 O -0.001306 -0.000219 0.047110 -0.000612 0.002445 -0.004912 21 O 0.007436 0.033553 0.002052 0.000063 -0.001275 0.000152 22 O -0.006111 -0.008819 0.000934 -0.000103 0.001675 0.000299 23 H 0.000353 -0.000706 0.000451 -0.000088 0.000411 0.000009 19 20 21 22 23 1 H 0.009457 0.013236 0.004198 -0.000647 -0.000259 2 C 0.141297 0.018533 0.009032 -0.004850 0.001114 3 H -0.001646 0.001659 0.002140 -0.001208 -0.000282 4 H 0.015779 0.023921 -0.000859 -0.000406 -0.000043 5 C -0.408934 -0.251101 -0.038643 0.024884 -0.001658 6 C 0.107358 0.017655 0.099524 0.031810 0.007253 7 H -0.001688 -0.001697 0.060267 -0.038642 -0.012145 8 H 0.009091 -0.002196 0.024205 -0.058970 0.003550 9 C -0.001436 -0.003889 -0.327834 -0.036771 0.008447 10 H -0.003250 -0.000965 -0.073042 -0.021445 0.013106 11 C -0.029234 0.007667 0.029952 -0.022995 0.005385 12 H -0.024558 0.019744 -0.004136 0.002557 0.000270 13 H 0.001619 -0.001306 0.007436 -0.006111 0.000353 14 H 0.000354 -0.000219 0.033553 -0.008819 -0.000706 15 C 0.036923 0.047110 0.002052 0.000934 0.000451 16 H -0.013290 -0.000612 0.000063 -0.000103 -0.000088 17 H 0.042455 0.002445 -0.001275 0.001675 0.000411 18 H -0.008710 -0.004912 0.000152 0.000299 0.000009 19 O 8.735351 -0.331970 0.003917 -0.000879 -0.000211 20 O -0.331970 8.933927 0.000126 -0.000107 -0.000045 21 O 0.003917 0.000126 8.858884 -0.151914 0.016042 22 O -0.000879 -0.000107 -0.151914 8.435541 0.177198 23 H -0.000211 -0.000045 0.016042 0.177198 0.611519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002078 -0.014394 0.000896 -0.004700 0.008248 -0.005419 2 C -0.014394 -0.069646 0.011651 -0.005441 0.045490 0.001488 3 H 0.000896 0.011651 -0.003409 0.004104 -0.007561 0.004701 4 H -0.004700 -0.005441 0.004104 0.002080 -0.000126 0.004686 5 C 0.008248 0.045490 -0.007561 -0.000126 -0.010543 -0.094314 6 C -0.005419 0.001488 0.004701 0.004686 -0.094314 0.135555 7 H -0.001212 -0.008186 0.000924 -0.000055 -0.026446 0.014404 8 H 0.000774 0.001758 -0.001251 0.000062 0.006528 -0.013593 9 C 0.003637 0.006814 -0.002225 -0.000936 -0.010381 -0.012547 10 H 0.000611 0.003064 -0.000388 0.000210 -0.002372 0.000283 11 C 0.000759 0.003802 -0.000272 0.000246 -0.002392 0.000735 12 H 0.000247 0.000910 -0.000014 -0.000088 -0.002099 -0.000585 13 H 0.000185 0.000975 0.000069 0.000051 -0.002994 0.001092 14 H -0.000204 -0.000321 0.000034 0.000001 0.000030 -0.000688 15 C 0.010609 0.037709 -0.006730 -0.002516 0.049376 -0.043060 16 H -0.000018 -0.003621 0.000574 -0.000816 -0.008114 -0.001385 17 H 0.000233 0.003588 0.000133 0.000407 0.001274 0.009331 18 H 0.001065 0.007113 -0.000980 0.000350 0.004473 -0.004488 19 O 0.002831 -0.015482 -0.002343 -0.003866 0.056053 0.011917 20 O -0.006598 -0.009388 0.002501 0.004230 -0.007752 0.003878 21 O 0.000032 -0.000259 -0.000067 -0.000041 0.001206 -0.001255 22 O -0.000032 0.000095 0.000071 0.000017 -0.000208 0.000833 23 H -0.000004 -0.000039 -0.000016 -0.000001 0.000319 -0.000726 7 8 9 10 11 12 1 H -0.001212 0.000774 0.003637 0.000611 0.000759 0.000247 2 C -0.008186 0.001758 0.006814 0.003064 0.003802 0.000910 3 H 0.000924 -0.001251 -0.002225 -0.000388 -0.000272 -0.000014 4 H -0.000055 0.000062 -0.000936 0.000210 0.000246 -0.000088 5 C -0.026446 0.006528 -0.010381 -0.002372 -0.002392 -0.002099 6 C 0.014404 -0.013593 -0.012547 0.000283 0.000735 -0.000585 7 H 0.003096 -0.005457 0.010849 -0.000131 -0.000157 0.000480 8 H -0.005457 0.010289 -0.001792 0.001361 0.000423 0.000030 9 C 0.010849 -0.001792 0.014584 -0.003253 -0.001705 0.000484 10 H -0.000131 0.001361 -0.003253 0.001548 0.000630 0.000083 11 C -0.000157 0.000423 -0.001705 0.000630 0.001363 -0.000017 12 H 0.000480 0.000030 0.000484 0.000083 -0.000017 -0.002441 13 H 0.001914 -0.000264 0.000292 -0.000567 -0.000700 -0.000622 14 H 0.000182 -0.000250 0.001982 -0.000185 -0.002009 0.000123 15 C 0.008557 -0.000398 -0.002451 -0.000791 -0.000884 0.000700 16 H -0.000670 0.000107 0.000341 0.000091 -0.000010 0.000066 17 H 0.002058 0.000575 -0.001253 -0.000165 -0.000073 -0.000085 18 H 0.000723 -0.000278 -0.000036 -0.000099 -0.000087 0.000014 19 O -0.000389 0.001713 -0.002974 0.000451 -0.000068 0.002963 20 O 0.000376 -0.000802 0.000321 0.000033 0.001173 -0.000565 21 O -0.000777 0.000741 -0.000281 0.000228 0.000123 -0.000029 22 O 0.000423 -0.000413 -0.000439 -0.000182 -0.000081 -0.000034 23 H -0.000250 0.000338 0.000223 0.000119 0.000043 0.000018 13 14 15 16 17 18 1 H 0.000185 -0.000204 0.010609 -0.000018 0.000233 0.001065 2 C 0.000975 -0.000321 0.037709 -0.003621 0.003588 0.007113 3 H 0.000069 0.000034 -0.006730 0.000574 0.000133 -0.000980 4 H 0.000051 0.000001 -0.002516 -0.000816 0.000407 0.000350 5 C -0.002994 0.000030 0.049376 -0.008114 0.001274 0.004473 6 C 0.001092 -0.000688 -0.043060 -0.001385 0.009331 -0.004488 7 H 0.001914 0.000182 0.008557 -0.000670 0.002058 0.000723 8 H -0.000264 -0.000250 -0.000398 0.000107 0.000575 -0.000278 9 C 0.000292 0.001982 -0.002451 0.000341 -0.001253 -0.000036 10 H -0.000567 -0.000185 -0.000791 0.000091 -0.000165 -0.000099 11 C -0.000700 -0.002009 -0.000884 -0.000010 -0.000073 -0.000087 12 H -0.000622 0.000123 0.000700 0.000066 -0.000085 0.000014 13 H 0.000998 0.000812 -0.000511 -0.000064 -0.000004 0.000014 14 H 0.000812 0.001118 -0.000038 -0.000011 0.000006 0.000014 15 C -0.000511 -0.000038 -0.004474 0.012580 -0.016841 -0.004418 16 H -0.000064 -0.000011 0.012580 -0.001244 0.000574 0.001644 17 H -0.000004 0.000006 -0.016841 0.000574 0.003275 -0.001806 18 H 0.000014 0.000014 -0.004418 0.001644 -0.001806 -0.004722 19 O -0.000744 -0.000965 -0.047796 0.000870 0.003746 -0.006816 20 O 0.000395 0.000161 0.009388 0.001052 -0.004815 0.004829 21 O -0.000049 -0.000098 0.000213 0.000047 -0.000033 0.000004 22 O 0.000033 -0.000007 -0.000027 -0.000021 0.000002 0.000000 23 H -0.000011 -0.000016 -0.000002 0.000015 0.000000 -0.000003 19 20 21 22 23 1 H 0.002831 -0.006598 0.000032 -0.000032 -0.000004 2 C -0.015482 -0.009388 -0.000259 0.000095 -0.000039 3 H -0.002343 0.002501 -0.000067 0.000071 -0.000016 4 H -0.003866 0.004230 -0.000041 0.000017 -0.000001 5 C 0.056053 -0.007752 0.001206 -0.000208 0.000319 6 C 0.011917 0.003878 -0.001255 0.000833 -0.000726 7 H -0.000389 0.000376 -0.000777 0.000423 -0.000250 8 H 0.001713 -0.000802 0.000741 -0.000413 0.000338 9 C -0.002974 0.000321 -0.000281 -0.000439 0.000223 10 H 0.000451 0.000033 0.000228 -0.000182 0.000119 11 C -0.000068 0.001173 0.000123 -0.000081 0.000043 12 H 0.002963 -0.000565 -0.000029 -0.000034 0.000018 13 H -0.000744 0.000395 -0.000049 0.000033 -0.000011 14 H -0.000965 0.000161 -0.000098 -0.000007 -0.000016 15 C -0.047796 0.009388 0.000213 -0.000027 -0.000002 16 H 0.000870 0.001052 0.000047 -0.000021 0.000015 17 H 0.003746 -0.004815 -0.000033 0.000002 0.000000 18 H -0.006816 0.004829 0.000004 0.000000 -0.000003 19 O 0.464385 -0.173075 0.000182 -0.000068 -0.000001 20 O -0.173075 0.882656 -0.000108 0.000021 -0.000003 21 O 0.000182 -0.000108 0.000218 0.000059 -0.000018 22 O -0.000068 0.000021 0.000059 -0.000121 0.000029 23 H -0.000001 -0.000003 -0.000018 0.000029 0.000005 Mulliken charges and spin densities: 1 2 1 H 0.300935 -0.000377 2 C -1.384755 -0.002320 3 H 0.321670 0.000402 4 H 0.186372 -0.002142 5 C 2.253486 -0.002306 6 C -0.786966 0.010843 7 H 0.356633 0.000255 8 H 0.314177 0.000202 9 C 0.628405 -0.000746 10 H 0.322669 0.000581 11 C -1.014414 0.000841 12 H 0.358172 -0.000460 13 H 0.251699 0.000300 14 H 0.174300 -0.000328 15 C -1.568163 -0.001806 16 H 0.240949 0.001986 17 H 0.207457 0.000125 18 H 0.306716 -0.003490 19 O -0.277797 0.290525 20 O -0.487003 0.707909 21 O -0.553840 0.000039 22 O -0.321029 -0.000050 23 H 0.170329 0.000019 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.575778 -0.004438 5 C 2.253486 -0.002306 6 C -0.116156 0.011300 9 C 0.951073 -0.000166 11 C -0.230244 0.000353 15 C -0.813041 -0.003185 19 O -0.277797 0.290525 20 O -0.487003 0.707909 21 O -0.553840 0.000039 22 O -0.150701 -0.000031 APT charges: 1 1 H 0.003723 2 C -0.046222 3 H 0.020018 4 H 0.019230 5 C 0.465452 6 C -0.045957 7 H -0.007900 8 H 0.005648 9 C 0.480057 10 H -0.043965 11 C -0.004102 12 H 0.017159 13 H 0.006177 14 H 0.000440 15 C -0.032813 16 H 0.013366 17 H 0.000808 18 H 0.013829 19 O -0.329924 20 O -0.121173 21 O -0.335330 22 O -0.331382 23 H 0.252862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.003250 5 C 0.465452 6 C -0.048209 9 C 0.436092 11 C 0.019673 15 C -0.004810 19 O -0.329924 20 O -0.121173 21 O -0.335330 22 O -0.078520 Electronic spatial extent (au): = 1777.6503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4848 Y= -2.3754 Z= -0.1314 Tot= 2.4279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5962 YY= -58.6443 ZZ= -59.1714 XY= 2.3103 XZ= -4.3581 YZ= 3.3644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1256 YY= 4.8263 ZZ= 4.2992 XY= 2.3103 XZ= -4.3581 YZ= 3.3644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4965 YYY= -3.5643 ZZZ= -4.3544 XYY= 13.4333 XXY= -21.6836 XXZ= -10.0842 XZZ= 3.1390 YZZ= -0.6051 YYZ= -2.6172 XYZ= 6.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1513.2830 YYYY= -511.3740 ZZZZ= -250.3594 XXXY= -30.1229 XXXZ= -47.8731 YYYX= -33.0084 YYYZ= 3.3019 ZZZX= 1.3207 ZZZY= -0.1964 XXYY= -307.2558 XXZZ= -268.7871 YYZZ= -126.6164 XXYZ= 32.1121 YYXZ= -12.6071 ZZXY= -11.2456 N-N= 5.996210173981D+02 E-N=-2.457037059237D+03 KE= 5.340873478298D+02 Exact polarizability: 105.782 -4.337 95.135 -1.148 0.591 82.219 Approx polarizability: 105.126 -7.055 101.785 -2.387 -1.282 93.814 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.10523 -0.39438 -0.36867 2 C(13) 0.00235 2.63849 0.94148 0.88010 3 H(1) -0.00047 -2.11203 -0.75362 -0.70450 4 H(1) -0.00006 -0.24675 -0.08805 -0.08231 5 C(13) -0.00959 -10.78647 -3.84888 -3.59798 6 C(13) -0.00090 -1.01123 -0.36083 -0.33731 7 H(1) -0.00015 -0.66608 -0.23767 -0.22218 8 H(1) -0.00041 -1.82876 -0.65255 -0.61001 9 C(13) -0.00022 -0.24488 -0.08738 -0.08168 10 H(1) 0.00006 0.27409 0.09780 0.09143 11 C(13) 0.00106 1.19447 0.42622 0.39843 12 H(1) 0.00016 0.71207 0.25409 0.23752 13 H(1) -0.00003 -0.13457 -0.04802 -0.04489 14 H(1) 0.00014 0.64116 0.22878 0.21387 15 C(13) 0.00386 4.33806 1.54793 1.44702 16 H(1) -0.00029 -1.27533 -0.45507 -0.42540 17 H(1) -0.00022 -0.97785 -0.34892 -0.32618 18 H(1) -0.00019 -0.86479 -0.30858 -0.28846 19 O(17) 0.03964 -24.02972 -8.57440 -8.01545 20 O(17) 0.03988 -24.17587 -8.62655 -8.06420 21 O(17) 0.00001 -0.00534 -0.00190 -0.00178 22 O(17) -0.00003 0.01808 0.00645 0.00603 23 H(1) 0.00000 0.00212 0.00076 0.00071 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000750 -0.005201 0.005950 2 Atom -0.007760 -0.007668 0.015428 3 Atom -0.001108 0.000579 0.000529 4 Atom -0.005464 -0.000240 0.005704 5 Atom 0.000100 0.006259 -0.006359 6 Atom 0.005292 -0.001295 -0.003997 7 Atom 0.005942 -0.002975 -0.002967 8 Atom 0.002072 0.000305 -0.002378 9 Atom 0.005213 -0.002662 -0.002551 10 Atom 0.002983 -0.001936 -0.001047 11 Atom 0.006596 -0.003010 -0.003587 12 Atom 0.006388 -0.001572 -0.004815 13 Atom 0.003973 -0.001715 -0.002258 14 Atom 0.002217 -0.000905 -0.001312 15 Atom -0.000226 0.016076 -0.015851 16 Atom -0.002190 0.005739 -0.003549 17 Atom -0.004902 0.006076 -0.001174 18 Atom -0.005953 0.015072 -0.009119 19 Atom -0.598913 -0.145576 0.744489 20 Atom -1.049513 -0.315060 1.364572 21 Atom 0.002077 -0.001027 -0.001050 22 Atom 0.001066 -0.000455 -0.000612 23 Atom 0.000952 -0.000322 -0.000630 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001458 0.007456 -0.002225 2 Atom -0.004406 -0.000342 -0.009800 3 Atom -0.003089 0.002396 -0.003687 4 Atom -0.001824 0.001994 -0.010152 5 Atom -0.009915 0.003623 -0.004765 6 Atom -0.006119 -0.000455 0.000029 7 Atom -0.004677 -0.004577 0.002264 8 Atom -0.003605 0.000080 0.000076 9 Atom -0.001232 0.001251 -0.000319 10 Atom -0.000927 0.002227 -0.000451 11 Atom 0.002995 -0.000187 0.000230 12 Atom 0.006855 0.003314 0.002551 13 Atom 0.002808 -0.001657 -0.000649 14 Atom 0.001515 0.000699 0.000364 15 Atom 0.011454 0.002609 0.003888 16 Atom -0.002379 0.000629 -0.001146 17 Atom -0.002070 -0.001022 0.006164 18 Atom 0.001803 -0.000841 0.000166 19 Atom 0.388874 0.658986 0.993603 20 Atom 0.747131 1.165537 1.816660 21 Atom -0.000516 0.000102 0.000068 22 Atom -0.000818 0.000108 -0.000073 23 Atom -0.000687 -0.000085 0.000038 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0056 -3.007 -1.073 -1.003 0.2834 0.9590 0.0018 1 H(1) Bbb -0.0056 -2.972 -1.060 -0.991 0.7950 -0.2338 -0.5597 Bcc 0.0112 5.979 2.133 1.994 0.5363 -0.1600 0.8287 Baa -0.0141 -1.896 -0.676 -0.632 0.5580 0.7857 0.2670 2 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.8286 -0.5099 -0.2313 Bcc 0.0191 2.560 0.914 0.854 0.0456 -0.3503 0.9355 Baa -0.0036 -1.901 -0.678 -0.634 0.6363 0.7203 0.2764 3 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 -0.6150 0.2572 0.7454 Bcc 0.0063 3.353 1.196 1.118 -0.4658 0.6442 -0.6066 Baa -0.0079 -4.204 -1.500 -1.402 0.1263 0.8034 0.5819 4 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.9822 -0.0190 -0.1869 Bcc 0.0137 7.303 2.606 2.436 0.1391 -0.5951 0.7915 Baa -0.0080 -1.077 -0.384 -0.359 -0.2429 0.1510 0.9582 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 0.7832 0.6134 0.1019 Bcc 0.0152 2.043 0.729 0.681 -0.5723 0.7752 -0.2673 Baa -0.0050 -0.670 -0.239 -0.224 0.5069 0.8367 0.2072 6 C(13) Bbb -0.0040 -0.532 -0.190 -0.178 -0.0799 -0.1937 0.9778 Bcc 0.0090 1.202 0.429 0.401 0.8583 -0.5122 -0.0313 Baa -0.0052 -2.795 -0.997 -0.932 0.0444 0.7509 -0.6589 7 H(1) Bbb -0.0047 -2.518 -0.898 -0.840 0.5211 0.5453 0.6565 Bcc 0.0100 5.313 1.896 1.772 0.8523 -0.3725 -0.3671 Baa -0.0026 -1.377 -0.491 -0.459 0.5452 0.6933 -0.4712 8 H(1) Bbb -0.0023 -1.238 -0.442 -0.413 0.2893 0.3719 0.8820 Bcc 0.0049 2.615 0.933 0.872 0.7868 -0.6172 0.0022 Baa -0.0029 -0.394 -0.141 -0.131 0.0395 0.8286 0.5585 9 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2135 -0.5390 0.8148 Bcc 0.0056 0.752 0.268 0.251 0.9761 -0.1515 0.1556 Baa -0.0021 -1.134 -0.405 -0.378 -0.0087 0.9160 0.4012 10 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 -0.4341 -0.3649 0.8237 Bcc 0.0041 2.212 0.789 0.738 0.9008 -0.1670 0.4008 Baa -0.0040 -0.541 -0.193 -0.181 -0.2398 0.8187 -0.5217 11 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 -0.1348 0.5041 0.8530 Bcc 0.0075 1.000 0.357 0.334 0.9614 0.2749 -0.0105 Baa -0.0063 -3.343 -1.193 -1.115 0.1224 -0.6060 0.7860 12 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 -0.5357 0.6263 0.5663 Bcc 0.0114 6.080 2.170 2.028 0.8355 0.4904 0.2480 Baa -0.0029 -1.532 -0.547 -0.511 -0.4032 0.9057 -0.1309 13 H(1) Bbb -0.0027 -1.420 -0.507 -0.474 0.1533 0.2079 0.9661 Bcc 0.0055 2.952 1.053 0.985 0.9022 0.3695 -0.2227 Baa -0.0016 -0.836 -0.298 -0.279 -0.2245 0.8106 -0.5409 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.251 -0.3474 0.4520 0.8216 Bcc 0.0030 1.588 0.566 0.530 0.9104 0.3724 0.1801 Baa -0.0164 -2.206 -0.787 -0.736 -0.1009 -0.0830 0.9914 15 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 0.8837 -0.4653 0.0510 Bcc 0.0225 3.026 1.080 1.009 0.4570 0.8813 0.1203 Baa -0.0038 -2.029 -0.724 -0.677 -0.3191 0.0342 0.9471 16 H(1) Bbb -0.0028 -1.470 -0.525 -0.490 0.9088 0.2944 0.2956 Bcc 0.0066 3.499 1.249 1.167 -0.2687 0.9551 -0.1250 Baa -0.0053 -2.824 -1.008 -0.942 0.9621 0.2427 -0.1244 17 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.2256 -0.4518 0.8631 Bcc 0.0100 5.314 1.896 1.772 -0.1532 0.8585 0.4894 Baa -0.0093 -4.985 -1.779 -1.663 0.2532 -0.0253 0.9671 18 H(1) Bbb -0.0059 -3.138 -1.120 -1.047 0.9637 -0.0809 -0.2544 Bcc 0.0152 8.124 2.899 2.710 0.0847 0.9964 0.0039 Baa -0.8703 62.973 22.470 21.005 0.8874 0.1301 -0.4422 19 O(17) Bbb -0.7780 56.297 20.088 18.779 -0.3297 0.8496 -0.4117 Bcc 1.6483 -119.270 -42.559 -39.784 0.3221 0.5112 0.7968 Baa -1.5229 110.198 39.321 36.758 0.9457 -0.2016 -0.2549 20 O(17) Bbb -1.4766 106.844 38.125 35.639 0.0307 0.8363 -0.5474 Bcc 2.9995 -217.042 -77.446 -72.398 0.3235 0.5098 0.7971 Baa -0.0012 0.085 0.030 0.028 0.1456 0.8015 -0.5800 21 O(17) Bbb -0.0010 0.072 0.026 0.024 0.0697 0.5765 0.8142 Bcc 0.0022 -0.157 -0.056 -0.052 0.9869 -0.1590 0.0281 Baa -0.0008 0.059 0.021 0.020 0.3901 0.9128 0.1204 22 O(17) Bbb -0.0006 0.045 0.016 0.015 -0.1051 -0.0857 0.9908 Bcc 0.0014 -0.104 -0.037 -0.035 0.9147 -0.3992 0.0625 Baa -0.0006 -0.339 -0.121 -0.113 0.0079 -0.1046 0.9945 23 H(1) Bbb -0.0006 -0.332 -0.118 -0.111 0.4024 0.9108 0.0927 Bcc 0.0013 0.671 0.239 0.224 0.9154 -0.3994 -0.0493 --------------------------------------------------------------------------------- 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 --- -1.1572 -0.0003 -0.0002 0.0004 3.4859 9.6300 Low frequencies --- 50.6648 86.9130 114.2657 Diagonal vibrational polarizability: 85.7658621 16.4277940 16.9848137 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 -- 50.5903 86.9065 114.2575 Red. masses -- 4.3637 4.9945 4.3140 Frc consts -- 0.0066 0.0222 0.0332 IR Inten -- 1.5180 3.6827 1.2463 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.16 -0.02 0.05 0.12 -0.02 0.12 -0.25 0.20 2 6 -0.06 0.15 0.04 0.10 0.09 0.01 -0.06 -0.12 0.09 3 1 -0.14 0.15 0.13 0.17 0.13 0.01 -0.27 -0.28 0.03 4 1 -0.08 0.24 0.00 0.11 0.02 0.05 -0.10 0.07 0.02 5 6 -0.01 0.01 0.05 0.02 0.08 0.00 -0.01 0.01 0.09 6 6 0.01 -0.04 0.09 -0.01 0.18 -0.09 0.01 -0.05 0.13 7 1 0.04 -0.05 0.09 -0.08 0.33 -0.05 0.03 -0.18 0.10 8 1 -0.02 -0.05 0.10 0.00 0.16 -0.27 -0.01 -0.04 0.26 9 6 0.02 -0.06 0.10 0.05 0.04 0.00 0.03 0.02 0.01 10 1 0.10 -0.16 0.08 -0.02 -0.01 -0.01 0.10 0.11 0.03 11 6 -0.06 -0.05 0.25 0.19 0.07 0.06 0.01 0.00 -0.11 12 1 -0.03 -0.12 0.35 0.11 0.08 -0.12 0.10 0.06 0.04 13 1 -0.14 0.05 0.27 0.41 0.14 0.07 -0.17 -0.11 -0.12 14 1 -0.04 -0.06 0.25 0.12 0.01 0.26 0.11 0.03 -0.31 15 6 0.00 -0.04 0.13 0.09 0.00 0.06 -0.05 0.12 -0.06 16 1 -0.03 0.00 0.23 0.20 0.05 0.05 -0.07 0.05 -0.21 17 1 0.04 -0.14 0.13 0.04 0.00 0.05 -0.07 0.27 -0.07 18 1 -0.01 0.00 0.08 0.09 -0.09 0.11 -0.05 0.11 -0.04 19 8 0.03 -0.03 -0.09 -0.11 0.04 0.06 0.10 0.12 0.22 20 8 0.01 0.00 -0.20 -0.21 -0.24 -0.11 -0.08 -0.12 -0.23 21 8 -0.01 0.05 -0.03 0.05 -0.06 0.04 0.00 0.00 -0.07 22 8 0.07 -0.01 -0.25 -0.12 -0.15 -0.03 0.06 0.03 -0.02 23 1 -0.05 0.10 -0.33 -0.06 -0.07 -0.05 -0.07 -0.04 -0.01 4 5 6 A A A Frequencies -- 139.5840 192.7201 225.3793 Red. masses -- 4.6027 3.1386 1.6738 Frc consts -- 0.0528 0.0687 0.0501 IR Inten -- 2.6798 10.4063 29.8546 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.01 -0.05 0.21 -0.01 -0.03 0.01 0.00 -0.01 2 6 0.07 0.04 -0.02 0.22 -0.02 0.00 -0.03 0.02 -0.01 3 1 0.04 0.01 -0.05 0.30 0.00 -0.07 -0.09 0.00 0.01 4 1 0.08 0.11 0.04 0.25 -0.08 0.12 -0.04 0.09 -0.02 5 6 -0.03 0.02 -0.03 0.05 -0.02 -0.02 -0.02 0.01 -0.01 6 6 -0.06 0.00 -0.12 0.01 -0.04 -0.12 0.00 -0.04 -0.01 7 1 -0.11 0.10 -0.10 -0.03 0.02 -0.10 0.01 -0.04 -0.01 8 1 -0.09 -0.03 -0.25 0.03 -0.03 -0.17 -0.02 -0.04 0.00 9 6 0.02 -0.11 -0.08 -0.07 -0.02 -0.04 0.01 -0.04 0.01 10 1 0.10 -0.25 -0.11 -0.14 -0.06 -0.05 -0.06 -0.02 0.02 11 6 0.01 -0.07 0.17 -0.14 -0.02 0.02 0.02 -0.05 -0.07 12 1 -0.01 -0.15 0.18 -0.07 -0.05 0.19 -0.10 -0.05 -0.34 13 1 0.05 0.12 0.21 -0.32 0.02 0.04 0.31 -0.10 -0.08 14 1 -0.01 -0.15 0.30 -0.08 -0.02 -0.08 -0.11 -0.01 0.12 15 6 -0.12 0.04 0.04 -0.10 0.04 0.08 -0.07 0.04 0.00 16 1 -0.10 0.03 0.00 -0.07 0.01 0.01 -0.06 0.01 -0.06 17 1 -0.22 0.04 0.03 -0.27 0.05 0.06 -0.14 0.08 -0.01 18 1 -0.09 0.07 0.14 -0.05 0.08 0.26 -0.06 0.05 0.07 19 8 -0.05 0.04 0.01 0.11 0.03 0.04 -0.04 0.01 0.00 20 8 -0.08 -0.03 -0.04 0.06 -0.01 -0.11 -0.04 -0.02 0.03 21 8 -0.02 -0.08 -0.19 -0.02 0.05 0.09 0.05 0.04 0.10 22 8 0.23 0.14 0.21 -0.14 -0.03 0.02 0.09 -0.01 -0.05 23 1 0.19 -0.14 0.35 0.39 0.22 -0.01 0.70 0.34 -0.12 7 8 9 A A A Frequencies -- 229.6097 238.4025 243.2079 Red. masses -- 1.6258 1.0576 1.5666 Frc consts -- 0.0505 0.0354 0.0546 IR Inten -- 83.5956 9.9409 2.4671 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.10 0.06 -0.26 0.14 -0.04 -0.04 -0.09 0.06 2 6 -0.06 -0.02 0.02 0.00 0.00 0.00 0.00 -0.09 0.03 3 1 -0.24 -0.13 0.03 0.26 0.18 0.01 0.06 -0.08 -0.01 4 1 -0.09 0.17 -0.05 0.03 -0.30 0.03 0.01 -0.17 0.04 5 6 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.05 0.02 6 6 0.00 0.02 0.02 0.00 0.00 0.01 -0.02 0.01 -0.01 7 1 -0.03 0.03 0.03 0.01 -0.01 0.01 -0.07 0.02 -0.01 8 1 0.05 0.04 0.00 -0.02 -0.01 0.01 0.02 0.02 -0.04 9 6 0.02 0.03 -0.02 0.01 -0.01 0.00 -0.03 0.03 -0.01 10 1 0.08 0.02 -0.03 0.02 0.00 0.00 -0.03 0.02 -0.02 11 6 0.03 0.04 0.04 0.00 -0.01 0.00 0.06 0.05 0.01 12 1 0.07 0.04 0.12 0.05 0.00 0.11 -0.13 0.03 -0.41 13 1 -0.04 0.09 0.05 -0.14 -0.03 0.00 0.57 0.12 0.01 14 1 0.08 0.01 0.01 0.06 -0.01 -0.11 -0.14 0.00 0.42 15 6 0.06 -0.04 0.00 0.01 0.02 -0.02 -0.05 -0.04 0.05 16 1 0.13 -0.03 -0.02 -0.29 0.04 0.31 -0.20 -0.02 0.21 17 1 0.07 -0.01 0.00 0.36 -0.25 0.03 0.08 -0.18 0.07 18 1 0.06 -0.12 0.00 -0.06 0.25 -0.38 -0.06 0.11 -0.09 19 8 0.01 -0.02 0.00 -0.01 0.02 0.02 0.05 -0.02 0.02 20 8 0.02 0.03 0.00 -0.02 -0.02 0.00 0.04 0.05 -0.07 21 8 -0.04 -0.03 -0.11 0.00 -0.01 -0.01 -0.04 0.02 -0.03 22 8 -0.10 -0.02 0.03 0.01 -0.01 0.00 -0.02 0.03 -0.01 23 1 0.81 0.25 0.07 0.26 0.08 0.00 -0.11 -0.01 0.00 10 11 12 A A A Frequencies -- 272.3107 296.2428 323.2331 Red. masses -- 1.1199 2.0649 2.8569 Frc consts -- 0.0489 0.1068 0.1759 IR Inten -- 4.2847 0.5049 2.4158 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.21 0.06 0.15 0.09 -0.06 -0.11 -0.02 0.11 2 6 0.00 -0.01 -0.02 0.05 0.11 0.00 -0.03 -0.03 0.05 3 1 -0.39 -0.27 -0.04 -0.04 0.08 0.05 0.01 -0.01 0.03 4 1 -0.05 0.43 -0.08 0.04 0.25 0.00 -0.04 -0.12 0.00 5 6 0.01 0.00 -0.01 0.05 0.03 0.00 0.00 0.04 0.05 6 6 0.00 0.02 -0.05 0.04 -0.06 0.05 -0.04 0.06 -0.07 7 1 -0.03 0.07 -0.04 0.11 -0.18 0.03 -0.16 0.25 -0.03 8 1 0.00 0.01 -0.11 0.00 -0.06 0.18 -0.07 0.02 -0.30 9 6 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.02 -0.07 -0.02 10 1 -0.03 -0.02 -0.02 0.06 -0.02 0.00 -0.06 -0.09 -0.02 11 6 -0.02 0.00 -0.01 -0.13 -0.04 0.02 -0.14 -0.10 -0.05 12 1 0.01 -0.01 0.05 -0.33 -0.21 -0.32 -0.23 -0.21 -0.18 13 1 -0.09 0.00 -0.01 0.24 0.01 0.02 -0.05 -0.14 -0.07 14 1 0.01 0.00 -0.06 -0.39 0.06 0.35 -0.28 0.03 0.02 15 6 0.00 -0.01 0.03 0.06 0.08 -0.09 0.20 -0.07 0.03 16 1 -0.22 0.02 0.30 -0.02 0.05 -0.07 0.41 0.02 0.05 17 1 0.23 -0.25 0.06 0.20 0.11 -0.07 0.25 -0.06 0.03 18 1 -0.04 0.18 -0.21 0.04 0.11 -0.22 0.17 -0.32 -0.01 19 8 -0.01 0.01 0.01 0.03 0.03 0.02 0.00 0.09 0.09 20 8 -0.01 -0.01 0.02 0.02 -0.09 0.05 -0.04 0.14 -0.07 21 8 0.03 0.02 0.04 -0.03 -0.02 -0.07 0.01 -0.03 0.02 22 8 0.00 0.00 0.00 -0.07 -0.01 0.02 0.06 -0.03 0.00 23 1 -0.12 -0.03 -0.01 -0.04 -0.05 0.05 0.01 -0.03 -0.01 13 14 15 A A A Frequencies -- 358.4367 389.6416 419.7585 Red. masses -- 3.0522 2.6635 2.2299 Frc consts -- 0.2310 0.2382 0.2315 IR Inten -- 6.3075 0.6792 2.1472 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 -0.26 0.12 0.32 0.10 -0.19 0.04 0.04 0.07 2 6 0.19 -0.12 0.02 0.13 0.09 0.00 0.01 0.03 0.14 3 1 0.21 -0.27 -0.28 0.08 0.08 0.05 -0.01 0.04 0.18 4 1 0.26 -0.08 0.26 0.17 0.30 0.17 0.01 0.08 0.16 5 6 -0.03 0.05 0.01 -0.05 -0.05 0.00 0.01 -0.05 0.12 6 6 0.02 0.01 0.14 -0.08 -0.05 0.02 -0.04 0.11 -0.02 7 1 0.17 -0.12 0.11 -0.03 -0.05 0.02 -0.25 0.47 0.06 8 1 -0.04 0.01 0.30 -0.06 -0.04 0.04 0.04 0.10 -0.43 9 6 0.06 0.03 0.08 -0.13 -0.05 0.06 0.01 0.01 0.04 10 1 0.15 0.08 0.09 -0.15 -0.04 0.06 0.02 0.01 0.04 11 6 -0.03 0.00 0.00 0.12 -0.02 -0.01 -0.03 -0.01 -0.03 12 1 -0.08 -0.07 -0.05 0.22 0.27 0.01 -0.04 -0.03 -0.04 13 1 -0.03 -0.08 -0.02 0.13 -0.12 -0.03 -0.07 -0.10 -0.05 14 1 -0.11 0.12 -0.02 0.31 -0.21 -0.12 -0.05 0.08 -0.09 15 6 0.01 0.03 -0.01 0.06 -0.08 -0.11 -0.03 0.09 -0.08 16 1 -0.03 0.03 0.02 0.09 -0.07 -0.12 -0.22 -0.05 -0.24 17 1 0.07 0.02 0.00 0.22 -0.01 -0.09 0.09 0.31 -0.07 18 1 0.00 0.05 -0.07 0.01 -0.19 -0.26 -0.05 0.21 -0.20 19 8 -0.15 -0.02 -0.13 0.01 0.00 0.06 0.01 -0.15 -0.06 20 8 -0.11 0.12 -0.05 -0.01 0.04 -0.01 0.05 -0.02 -0.02 21 8 0.01 -0.03 -0.03 -0.16 0.00 0.04 -0.01 -0.03 0.00 22 8 0.01 -0.03 0.00 0.03 0.06 -0.03 0.03 -0.02 0.00 23 1 0.10 0.00 0.00 0.03 0.10 -0.05 0.03 -0.01 -0.01 16 17 18 A A A Frequencies -- 450.1062 485.0536 519.1222 Red. masses -- 3.6405 3.1770 3.6565 Frc consts -- 0.4345 0.4404 0.5806 IR Inten -- 2.3637 0.4718 8.9990 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.17 0.15 0.08 0.14 -0.36 0.05 -0.06 0.12 2 6 -0.02 -0.07 -0.08 0.03 0.06 -0.13 0.01 -0.01 0.04 3 1 -0.05 -0.17 -0.26 0.04 0.14 0.03 0.00 -0.07 -0.06 4 1 -0.03 -0.15 -0.16 0.04 0.17 -0.04 0.02 -0.02 0.06 5 6 0.05 0.12 -0.07 -0.04 -0.11 -0.09 -0.02 0.06 0.02 6 6 0.00 0.10 0.03 0.03 0.11 0.07 -0.08 -0.01 -0.02 7 1 0.10 0.33 0.08 0.12 0.29 0.10 -0.08 -0.33 -0.09 8 1 -0.02 0.08 -0.15 0.12 0.13 -0.09 -0.03 0.04 0.30 9 6 -0.08 -0.03 0.18 0.06 0.10 0.14 -0.15 0.09 -0.13 10 1 -0.03 -0.01 0.18 0.15 0.16 0.14 -0.31 0.18 -0.10 11 6 0.01 -0.06 -0.04 -0.09 0.09 -0.01 -0.08 0.22 0.01 12 1 0.01 0.11 -0.16 -0.17 -0.04 -0.10 -0.06 0.13 0.13 13 1 0.07 -0.34 -0.11 -0.10 -0.05 -0.04 -0.10 0.50 0.08 14 1 0.04 -0.01 -0.18 -0.23 0.32 -0.05 -0.07 0.09 0.17 15 6 0.04 0.08 0.11 -0.12 -0.15 -0.04 0.04 0.04 0.01 16 1 0.11 0.16 0.23 -0.12 -0.13 0.00 0.09 0.07 0.02 17 1 -0.09 -0.09 0.10 -0.22 -0.24 -0.05 0.11 0.05 0.01 18 1 0.07 0.08 0.24 -0.10 -0.10 0.06 0.02 -0.03 -0.06 19 8 0.07 0.07 -0.10 0.04 0.02 0.12 0.03 0.00 -0.04 20 8 0.08 -0.13 0.05 0.00 0.03 -0.01 0.05 -0.05 0.01 21 8 -0.20 -0.07 -0.03 0.00 -0.08 -0.04 -0.05 -0.13 0.07 22 8 0.04 0.03 -0.02 0.08 -0.08 0.00 0.20 -0.14 -0.02 23 1 0.09 0.05 -0.02 0.11 -0.05 -0.01 0.16 -0.02 -0.09 19 20 21 A A A Frequencies -- 629.6074 757.9487 837.8780 Red. masses -- 3.2478 5.3188 2.2424 Frc consts -- 0.7585 1.8003 0.9275 IR Inten -- 7.3872 3.8308 0.0702 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.08 -0.04 -0.02 -0.01 0.28 -0.07 -0.01 0.28 2 6 0.01 -0.01 -0.04 -0.01 -0.02 0.27 0.00 0.02 0.14 3 1 -0.15 0.06 0.30 -0.03 0.00 0.35 -0.06 -0.02 0.13 4 1 -0.10 0.03 -0.41 -0.01 -0.01 0.24 -0.03 -0.01 0.03 5 6 0.22 -0.12 0.01 0.08 -0.10 0.03 0.00 0.09 -0.06 6 6 0.18 -0.05 -0.07 0.13 -0.10 -0.05 0.07 0.17 -0.10 7 1 0.23 -0.07 -0.08 0.05 0.17 0.01 0.40 -0.33 -0.21 8 1 0.28 -0.01 -0.01 0.28 -0.08 -0.32 0.03 0.21 0.50 9 6 -0.06 0.01 0.03 0.00 0.01 0.04 0.01 0.03 -0.02 10 1 -0.15 0.02 0.03 -0.01 0.04 0.04 -0.13 -0.09 -0.04 11 6 -0.01 0.04 0.00 -0.01 0.06 0.00 0.03 -0.10 0.01 12 1 0.02 0.12 0.01 0.00 0.12 -0.02 -0.01 -0.23 0.01 13 1 0.01 0.03 0.00 0.02 0.04 -0.01 -0.05 -0.15 0.00 14 1 0.06 -0.03 -0.01 0.01 0.04 -0.01 -0.05 0.04 -0.02 15 6 0.07 0.09 0.05 -0.09 -0.17 -0.08 -0.06 -0.07 -0.06 16 1 -0.20 -0.06 -0.06 -0.11 -0.21 -0.12 -0.05 -0.04 0.01 17 1 -0.08 0.16 0.03 -0.09 -0.17 -0.08 -0.13 -0.18 -0.07 18 1 0.12 0.42 0.17 -0.09 -0.19 -0.08 -0.05 -0.06 -0.02 19 8 -0.10 -0.05 0.05 -0.02 0.34 -0.20 0.01 -0.06 0.03 20 8 -0.11 0.11 -0.02 -0.02 -0.05 0.04 0.01 0.01 -0.01 21 8 -0.12 -0.05 0.00 -0.03 -0.01 -0.01 -0.05 -0.03 0.02 22 8 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 23 1 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 863.5743 905.8793 940.0587 Red. masses -- 2.4677 1.9516 1.8239 Frc consts -- 1.0843 0.9436 0.9496 IR Inten -- 2.9855 10.2671 7.9680 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 -0.17 0.06 -0.04 0.07 -0.04 0.04 -0.10 2 6 0.03 -0.03 -0.07 -0.03 0.03 0.00 0.02 -0.03 -0.01 3 1 0.00 0.03 0.08 0.06 -0.02 -0.20 -0.04 0.02 0.16 4 1 0.01 0.04 -0.12 0.02 -0.04 0.17 -0.02 0.04 -0.12 5 6 0.08 -0.09 0.05 -0.05 0.05 -0.02 0.01 -0.05 0.02 6 6 -0.07 0.14 0.14 0.11 -0.09 0.00 -0.11 -0.03 -0.07 7 1 -0.23 0.02 0.12 0.09 0.24 0.07 -0.17 -0.28 -0.13 8 1 0.03 0.17 0.17 0.08 -0.13 -0.31 -0.16 -0.03 0.12 9 6 0.00 0.03 -0.13 0.11 -0.01 -0.03 0.12 -0.02 0.03 10 1 -0.09 0.24 -0.08 0.00 0.32 0.05 0.03 -0.21 0.00 11 6 0.04 -0.14 -0.04 0.05 0.01 -0.06 0.08 0.08 0.03 12 1 0.05 -0.47 0.20 0.03 -0.41 0.19 -0.09 -0.29 -0.09 13 1 -0.09 0.27 0.06 -0.14 0.42 0.03 -0.17 -0.21 -0.03 14 1 -0.04 -0.23 0.21 -0.12 0.05 0.18 -0.21 0.63 -0.16 15 6 0.03 -0.05 0.00 -0.03 0.02 0.00 0.02 0.02 0.03 16 1 -0.21 -0.18 -0.10 0.13 0.12 0.06 -0.01 -0.02 -0.04 17 1 -0.11 0.05 -0.01 0.06 -0.04 0.01 0.08 0.11 0.03 18 1 0.07 0.23 0.10 -0.06 -0.17 -0.06 0.01 0.02 -0.02 19 8 -0.01 0.09 -0.04 0.00 -0.05 0.03 0.00 0.03 -0.02 20 8 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 21 8 -0.04 -0.02 0.05 -0.11 -0.06 0.06 -0.05 -0.05 0.05 22 8 0.00 0.03 -0.01 -0.01 0.06 -0.02 -0.02 0.06 -0.02 23 1 -0.01 0.06 -0.03 -0.03 0.09 -0.04 -0.01 0.06 -0.02 25 26 27 A A A Frequencies -- 957.8953 1000.5992 1018.4977 Red. masses -- 1.4432 1.7611 1.6859 Frc consts -- 0.7802 1.0389 1.0304 IR Inten -- 0.3100 1.3084 2.8175 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.09 0.44 0.16 -0.02 -0.29 0.21 -0.08 -0.05 2 6 0.03 0.09 -0.07 -0.07 -0.02 -0.06 -0.10 0.04 0.00 3 1 -0.05 -0.13 -0.40 0.12 0.04 -0.18 0.16 0.01 -0.38 4 1 -0.01 -0.22 -0.29 0.04 0.02 0.33 0.05 -0.05 0.50 5 6 0.04 0.05 0.07 -0.07 -0.09 0.06 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.09 0.04 -0.06 0.04 0.01 0.00 7 1 -0.03 -0.01 0.00 0.09 -0.11 -0.09 -0.06 -0.04 -0.01 8 1 -0.03 -0.02 -0.01 0.40 0.16 0.13 0.05 0.02 0.01 9 6 0.00 -0.01 0.00 -0.03 0.07 -0.01 -0.01 -0.03 -0.02 10 1 -0.01 -0.03 0.00 -0.09 -0.04 -0.04 -0.04 -0.18 -0.05 11 6 0.00 0.01 0.00 0.02 -0.06 0.03 -0.03 0.04 0.02 12 1 0.00 0.03 -0.02 -0.01 -0.09 -0.03 -0.03 0.18 -0.07 13 1 0.01 -0.02 -0.01 -0.01 -0.20 0.00 0.03 -0.08 -0.01 14 1 0.00 0.02 -0.02 0.00 0.02 -0.04 0.02 0.04 -0.07 15 6 -0.04 -0.11 0.04 -0.03 0.05 0.10 0.08 -0.04 -0.02 16 1 -0.20 -0.32 -0.31 0.11 0.01 -0.10 -0.25 -0.18 -0.04 17 1 0.16 0.31 0.05 0.35 0.34 0.13 -0.23 -0.02 -0.05 18 1 -0.10 -0.05 -0.24 -0.11 -0.20 -0.22 0.16 0.39 0.19 19 8 0.00 0.00 0.01 0.00 0.04 -0.02 0.00 0.00 0.02 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.02 -0.01 0.04 -0.11 0.04 22 8 0.00 0.00 0.00 0.01 -0.03 0.01 -0.03 0.09 -0.04 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.02 28 29 30 A A A Frequencies -- 1025.5518 1096.8450 1110.1294 Red. masses -- 3.2260 1.4806 2.8324 Frc consts -- 1.9991 1.0495 2.0566 IR Inten -- 2.2859 1.4328 17.0725 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.07 -0.06 0.01 0.04 -0.20 -0.03 -0.05 0.33 2 6 0.07 -0.05 -0.02 -0.02 -0.05 0.02 0.01 0.07 0.04 3 1 -0.11 0.01 0.31 0.01 0.05 0.19 -0.04 -0.07 -0.16 4 1 -0.03 0.06 -0.35 -0.01 0.10 0.10 0.01 -0.11 0.00 5 6 -0.01 -0.01 0.02 -0.05 0.01 -0.05 -0.02 -0.06 -0.07 6 6 0.02 0.04 0.02 -0.03 0.02 -0.07 -0.10 -0.11 -0.09 7 1 0.12 0.06 0.02 0.40 -0.01 -0.08 -0.04 -0.04 -0.07 8 1 0.06 0.06 0.06 -0.37 -0.09 0.06 0.11 -0.03 -0.07 9 6 -0.06 0.01 0.02 0.04 -0.04 0.08 -0.14 0.19 0.15 10 1 -0.06 0.02 0.02 0.10 0.17 0.12 -0.15 0.51 0.20 11 6 -0.07 0.00 0.00 -0.03 0.01 -0.06 0.09 -0.09 0.00 12 1 0.01 0.26 0.00 0.06 0.05 0.11 0.02 -0.42 0.10 13 1 0.09 0.07 0.01 0.03 0.32 0.00 -0.13 -0.06 0.02 14 1 0.08 -0.22 0.03 0.02 -0.20 0.13 -0.11 0.08 0.11 15 6 -0.09 0.04 0.03 0.05 -0.04 0.08 0.06 0.02 0.00 16 1 0.24 0.16 0.02 -0.19 -0.25 -0.20 -0.03 0.00 0.03 17 1 0.27 0.08 0.07 0.09 0.35 0.08 -0.06 0.01 -0.01 18 1 -0.17 -0.39 -0.22 0.03 0.19 -0.08 0.10 0.19 0.10 19 8 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.14 -0.23 0.05 0.01 0.01 -0.01 0.11 -0.03 -0.05 22 8 -0.07 0.20 -0.08 0.00 0.00 0.00 -0.01 0.03 -0.02 23 1 0.09 -0.03 0.08 0.02 -0.01 0.01 0.06 -0.12 0.08 31 32 33 A A A Frequencies -- 1181.2080 1194.1318 1219.0183 Red. masses -- 1.9995 2.2832 2.5648 Frc consts -- 1.6437 1.9182 2.2456 IR Inten -- 37.1464 35.6410 10.3244 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.01 -0.07 0.09 -0.30 0.12 0.01 -0.39 2 6 -0.01 0.01 -0.01 0.02 -0.10 0.00 -0.05 -0.06 -0.07 3 1 0.02 0.00 -0.07 0.01 0.08 0.34 0.16 0.10 -0.05 4 1 0.00 -0.03 0.02 -0.02 0.23 -0.04 0.00 0.15 0.15 5 6 0.03 -0.01 0.03 -0.04 0.21 -0.02 0.14 0.14 0.20 6 6 -0.04 -0.02 -0.08 0.06 -0.08 0.04 0.04 0.00 -0.09 7 1 -0.30 -0.24 -0.13 -0.10 0.18 0.09 -0.37 -0.24 -0.12 8 1 -0.16 -0.06 -0.01 -0.01 -0.12 -0.21 -0.19 -0.06 0.10 9 6 0.18 0.15 0.00 -0.05 0.10 -0.09 -0.05 0.00 0.15 10 1 0.21 0.44 0.06 -0.13 0.23 -0.07 -0.22 0.01 0.16 11 6 -0.10 -0.07 0.05 0.03 -0.04 0.10 0.02 0.00 -0.06 12 1 0.01 0.32 -0.01 -0.07 -0.05 -0.13 0.06 -0.12 0.12 13 1 0.28 -0.22 0.01 -0.01 -0.41 0.01 -0.09 0.22 0.00 14 1 0.21 -0.38 -0.07 0.00 0.17 -0.13 -0.08 -0.02 0.15 15 6 0.00 0.01 -0.02 0.02 -0.08 0.03 -0.05 -0.04 -0.06 16 1 0.02 0.04 0.03 -0.21 -0.24 -0.15 -0.03 -0.01 0.02 17 1 -0.02 -0.07 -0.02 -0.08 0.16 0.01 -0.12 -0.26 -0.07 18 1 0.00 -0.04 0.02 0.00 0.12 -0.10 -0.06 -0.21 -0.02 19 8 -0.01 0.00 0.00 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 20 8 0.01 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 21 8 -0.06 -0.04 0.03 0.00 -0.02 0.00 0.03 0.01 -0.04 22 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.04 0.16 -0.09 -0.01 0.03 -0.02 0.06 -0.13 0.08 34 35 36 A A A Frequencies -- 1274.8699 1290.8504 1315.8562 Red. masses -- 4.9582 2.0513 1.9876 Frc consts -- 4.7479 2.0138 2.0277 IR Inten -- 2.3150 5.7378 12.8624 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.07 0.20 -0.10 0.00 0.00 0.04 -0.10 2 6 0.01 0.01 0.02 -0.08 0.01 0.02 0.02 0.02 -0.03 3 1 -0.03 -0.02 0.03 0.14 0.09 -0.08 -0.02 -0.08 -0.18 4 1 0.01 -0.02 0.02 0.01 -0.03 0.30 -0.03 -0.06 -0.22 5 6 -0.01 -0.02 -0.09 0.22 -0.05 -0.09 -0.08 -0.06 0.20 6 6 -0.03 0.02 0.00 -0.05 0.03 0.04 -0.01 0.01 -0.05 7 1 -0.49 -0.19 -0.04 0.23 0.10 0.06 0.66 0.16 -0.02 8 1 0.38 0.18 0.09 -0.58 -0.18 -0.05 -0.22 -0.06 0.03 9 6 0.05 0.00 0.08 -0.05 -0.01 -0.06 -0.02 -0.03 -0.05 10 1 0.07 -0.34 0.01 -0.02 0.24 -0.02 0.07 0.35 0.02 11 6 -0.03 0.00 -0.07 0.02 0.01 0.05 0.01 0.00 0.04 12 1 0.07 0.02 0.12 -0.06 -0.05 -0.10 -0.05 0.03 -0.11 13 1 0.04 0.22 -0.02 -0.05 -0.16 0.01 -0.03 -0.09 0.02 14 1 -0.01 -0.15 0.11 0.01 0.10 -0.07 0.01 0.10 -0.08 15 6 0.00 0.00 0.02 -0.08 0.02 0.03 0.03 0.01 -0.07 16 1 0.07 0.01 -0.02 0.18 0.05 -0.11 -0.09 0.07 0.18 17 1 0.06 0.09 0.03 0.23 0.00 0.06 -0.11 -0.13 -0.07 18 1 -0.01 0.07 -0.05 -0.12 -0.20 -0.12 0.08 -0.01 0.20 19 8 0.34 -0.06 -0.10 0.04 -0.02 0.00 0.09 0.01 -0.05 20 8 -0.33 0.05 0.10 -0.06 0.02 0.01 -0.07 0.00 0.03 21 8 -0.01 0.00 0.00 0.01 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1351.6609 1379.4863 1404.9601 Red. masses -- 1.3173 1.3407 1.1847 Frc consts -- 1.4180 1.5032 1.3778 IR Inten -- 16.3884 23.9357 37.5308 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.01 -0.10 0.03 0.00 -0.05 0.03 0.00 -0.01 2 6 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 1 0.11 0.05 -0.03 0.08 0.03 -0.03 0.02 0.01 -0.01 4 1 -0.04 0.02 -0.04 -0.02 0.06 -0.01 -0.01 -0.01 -0.05 5 6 0.06 0.06 0.02 0.04 0.04 -0.02 0.00 0.00 0.01 6 6 -0.09 -0.05 -0.03 -0.08 -0.01 -0.01 0.00 -0.01 0.01 7 1 0.25 0.13 0.01 0.03 -0.01 -0.01 0.09 0.00 0.00 8 1 0.33 0.12 0.05 0.52 0.22 0.08 -0.10 -0.05 -0.07 9 6 -0.05 0.05 -0.01 0.03 -0.11 -0.02 0.00 0.07 -0.01 10 1 0.74 -0.22 -0.08 0.01 0.51 0.11 0.20 -0.25 -0.08 11 6 0.01 -0.01 -0.02 -0.01 -0.01 0.03 -0.02 0.05 -0.02 12 1 0.01 -0.04 0.01 0.00 0.19 -0.09 -0.04 -0.27 0.14 13 1 -0.05 0.05 -0.01 0.03 0.09 0.05 0.09 -0.25 -0.08 14 1 -0.02 -0.04 0.06 -0.03 0.15 -0.12 0.12 -0.24 0.09 15 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 16 1 -0.02 -0.03 -0.04 0.05 -0.01 -0.05 -0.05 -0.02 0.00 17 1 -0.02 -0.05 0.00 0.01 0.00 0.01 -0.03 -0.03 0.00 18 1 -0.02 -0.03 -0.04 -0.02 0.04 -0.05 0.00 -0.05 0.00 19 8 -0.01 -0.01 0.01 -0.01 -0.01 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 8 0.00 -0.02 0.03 -0.01 0.03 0.02 -0.03 0.02 0.04 22 8 0.00 0.00 0.02 -0.01 0.01 -0.03 0.00 0.01 -0.05 23 1 -0.11 0.26 -0.14 0.15 -0.43 0.23 0.26 -0.64 0.34 40 41 42 A A A Frequencies -- 1409.2552 1422.1712 1426.6775 Red. masses -- 1.3081 1.3187 1.3114 Frc consts -- 1.5306 1.5714 1.5727 IR Inten -- 18.5326 27.4981 10.2876 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.14 0.26 -0.03 -0.12 0.28 0.01 0.13 -0.24 2 6 0.00 0.00 -0.09 0.01 0.01 -0.08 0.00 0.00 0.08 3 1 -0.09 0.14 0.32 -0.19 0.09 0.35 0.11 -0.12 -0.29 4 1 0.10 -0.03 0.29 0.12 -0.13 0.27 -0.11 0.05 -0.31 5 6 0.01 0.02 0.04 -0.04 -0.02 0.00 -0.02 -0.01 -0.03 6 6 -0.01 -0.01 -0.01 0.07 0.04 -0.02 0.08 0.04 0.00 7 1 0.08 0.05 0.00 -0.28 -0.09 -0.04 -0.32 -0.20 -0.05 8 1 0.03 0.01 0.03 -0.11 -0.02 0.08 -0.18 -0.06 -0.05 9 6 0.00 0.01 0.00 -0.07 -0.06 -0.01 -0.06 -0.03 0.00 10 1 0.03 -0.02 -0.01 0.52 0.28 0.04 0.41 0.18 0.03 11 6 0.00 0.01 0.00 0.02 0.01 0.01 0.02 0.01 0.00 12 1 -0.01 -0.05 0.03 -0.04 -0.01 -0.09 -0.02 0.01 -0.09 13 1 0.04 -0.04 -0.01 -0.11 -0.02 0.01 -0.15 -0.02 0.00 14 1 0.03 -0.03 0.00 -0.01 0.03 0.02 -0.03 0.02 0.07 15 6 -0.06 -0.10 -0.05 0.03 0.04 0.02 -0.03 -0.05 -0.01 16 1 0.33 0.21 0.28 -0.18 -0.08 -0.08 0.24 0.13 0.15 17 1 0.23 0.36 -0.02 -0.12 -0.13 0.00 0.11 0.25 0.00 18 1 0.05 0.41 0.22 -0.02 -0.20 -0.08 0.02 0.27 0.06 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 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 1 0.01 -0.02 0.01 0.02 -0.04 0.02 0.02 -0.04 0.02 43 44 45 A A A Frequencies -- 1434.4396 1476.9950 1484.4895 Red. masses -- 1.3703 1.0718 1.0602 Frc consts -- 1.6612 1.3775 1.3765 IR Inten -- 3.9843 0.2675 2.7107 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.10 0.14 -0.17 0.21 -0.18 0.17 2 6 0.00 -0.01 0.01 0.02 0.01 0.01 -0.03 -0.01 0.01 3 1 0.06 0.02 -0.04 -0.22 -0.19 -0.07 0.35 0.24 0.03 4 1 -0.02 0.07 -0.03 0.04 -0.12 0.09 -0.10 0.14 -0.24 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 6 6 -0.02 0.02 0.00 0.02 -0.04 -0.05 0.02 -0.02 -0.03 7 1 -0.01 -0.08 -0.02 -0.19 0.49 0.08 -0.18 0.33 0.06 8 1 0.19 0.09 0.00 -0.08 0.00 0.53 -0.08 -0.01 0.37 9 6 0.00 -0.10 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.10 0.27 0.09 0.02 0.01 0.00 -0.01 0.01 0.01 11 6 -0.02 0.14 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 12 1 -0.13 -0.46 0.15 -0.03 -0.10 0.02 -0.01 -0.08 0.07 13 1 0.09 -0.48 -0.13 0.10 0.00 0.00 0.18 0.07 0.01 14 1 0.24 -0.34 0.13 0.07 -0.02 -0.09 0.04 0.06 -0.16 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 16 1 0.00 -0.01 -0.02 0.15 -0.05 -0.25 -0.20 0.05 0.29 17 1 -0.02 -0.02 0.00 0.17 -0.22 0.03 -0.11 0.27 -0.03 18 1 -0.01 0.00 -0.03 0.02 0.18 0.09 0.00 -0.20 -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 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.28 -0.15 0.01 -0.02 0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1497.2846 1499.2788 1504.1312 Red. masses -- 1.0548 1.0450 1.0749 Frc consts -- 1.3932 1.3840 1.4328 IR Inten -- 4.1505 0.2102 6.8929 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 0.07 -0.26 0.01 0.19 -0.19 0.20 -0.21 2 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.01 0.02 3 1 0.07 0.03 -0.03 0.20 0.05 -0.11 -0.30 -0.25 -0.10 4 1 -0.01 0.13 0.00 -0.02 0.41 0.04 0.08 -0.11 0.22 5 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.05 0.01 -0.03 6 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 7 1 0.00 -0.07 -0.01 -0.02 -0.04 -0.01 -0.02 0.05 0.01 8 1 -0.03 -0.01 -0.06 0.01 0.00 -0.03 0.04 0.02 0.05 9 6 -0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 10 1 0.10 0.08 -0.01 0.04 -0.02 0.00 0.02 0.04 0.00 11 6 -0.02 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 12 1 0.29 0.11 0.57 -0.09 -0.03 -0.19 0.06 0.06 0.09 13 1 0.44 -0.20 -0.07 -0.12 0.09 0.03 0.00 -0.11 -0.03 14 1 -0.30 0.32 0.06 0.10 -0.08 -0.05 -0.08 0.02 0.11 15 6 -0.01 0.01 0.00 -0.02 0.02 -0.03 0.01 -0.01 -0.03 16 1 0.01 -0.04 -0.13 -0.21 -0.11 -0.13 -0.36 0.02 0.38 17 1 0.15 -0.12 0.02 0.46 -0.11 0.04 0.06 0.37 -0.02 18 1 0.02 0.04 0.13 0.09 -0.12 0.49 0.02 -0.37 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1509.5518 1524.8487 3052.4043 Red. masses -- 1.0543 1.0565 1.0717 Frc consts -- 1.4155 1.4473 5.8831 IR Inten -- 5.4276 8.8687 0.9996 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.09 0.06 0.49 -0.12 -0.19 -0.04 -0.09 -0.04 2 6 -0.01 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.01 3 1 0.10 0.10 0.06 -0.09 0.08 0.22 -0.04 0.07 -0.03 4 1 -0.03 -0.03 -0.10 -0.04 -0.50 -0.22 0.06 0.01 -0.01 5 6 -0.01 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.01 0.05 7 1 -0.03 0.17 0.03 -0.03 -0.11 -0.02 -0.01 0.14 -0.63 8 1 0.01 0.01 0.17 0.05 0.01 -0.11 0.10 -0.29 0.04 9 6 0.04 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.05 10 1 -0.10 0.03 -0.01 -0.04 0.01 0.02 0.02 -0.13 0.65 11 6 0.03 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.13 0.35 -0.02 -0.02 -0.07 0.01 0.01 0.00 0.00 13 1 -0.44 -0.33 -0.08 0.07 0.05 0.01 0.00 0.01 -0.07 14 1 -0.24 -0.11 0.56 0.04 0.01 -0.09 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.00 16 1 -0.01 -0.02 -0.05 -0.15 -0.08 -0.09 -0.03 0.07 -0.03 17 1 0.07 -0.05 0.01 0.34 -0.05 0.03 -0.01 0.00 0.09 18 1 0.01 0.01 0.07 0.06 -0.07 0.36 0.07 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 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 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.2853 3061.7010 3066.7981 Red. masses -- 1.0445 1.0611 1.0368 Frc consts -- 5.7560 5.8604 5.7453 IR Inten -- 4.8412 32.8508 4.9531 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.12 0.05 -0.02 -0.05 -0.02 -0.12 -0.26 -0.11 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 3 1 0.08 -0.12 0.06 -0.01 0.01 -0.01 -0.18 0.27 -0.13 4 1 -0.11 -0.01 0.03 0.01 0.00 0.00 0.26 0.02 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.01 -0.02 -0.04 0.00 0.00 -0.01 7 1 0.00 0.04 -0.19 0.01 -0.11 0.50 0.00 -0.02 0.09 8 1 0.06 -0.17 0.02 -0.13 0.36 -0.05 -0.01 0.04 0.00 9 6 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.00 0.00 10 1 -0.01 0.07 -0.37 0.01 -0.10 0.53 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.02 12 1 0.01 0.00 -0.01 -0.05 0.02 0.02 0.33 -0.10 -0.15 13 1 0.00 -0.01 0.07 0.00 0.03 -0.17 0.01 -0.11 0.55 14 1 -0.01 -0.01 -0.01 0.05 0.04 0.03 -0.35 -0.25 -0.21 15 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.17 0.42 -0.19 -0.10 0.25 -0.11 -0.02 0.06 -0.03 17 1 -0.06 0.00 0.53 -0.04 0.00 0.31 -0.01 0.00 0.08 18 1 0.41 -0.04 -0.10 0.26 -0.03 -0.06 0.06 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 1 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 -- 3067.6136 3112.8376 3137.7901 Red. masses -- 1.0395 1.1004 1.1027 Frc consts -- 5.7636 6.2823 6.3965 IR Inten -- 19.3904 8.8770 14.0687 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.37 -0.16 -0.01 -0.02 -0.01 -0.06 -0.13 -0.06 2 6 0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 0.02 0.00 3 1 -0.26 0.41 -0.20 0.00 0.00 0.00 0.08 -0.12 0.06 4 1 0.39 0.03 -0.10 0.02 0.00 -0.01 0.05 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.07 0.05 0.00 -0.01 0.00 7 1 0.00 0.00 -0.02 0.00 0.10 -0.49 0.00 0.01 -0.05 8 1 0.02 -0.07 0.01 -0.29 0.79 -0.08 -0.03 0.07 -0.01 9 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.05 -0.26 -0.01 0.02 -0.12 0.00 0.00 -0.01 11 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.22 0.06 0.10 -0.02 0.01 0.01 -0.01 0.00 0.00 13 1 -0.01 0.07 -0.33 0.00 0.00 0.03 0.00 -0.01 0.04 14 1 0.24 0.17 0.14 0.02 0.02 0.01 0.03 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.08 16 1 -0.02 0.05 -0.02 0.03 -0.07 0.03 -0.24 0.60 -0.25 17 1 -0.01 0.00 0.08 -0.01 0.00 0.07 0.08 -0.02 -0.66 18 1 0.06 -0.01 -0.01 0.03 0.00 -0.01 0.03 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3143.2574 3143.5641 3150.3950 Red. masses -- 1.1021 1.1022 1.1029 Frc consts -- 6.4157 6.4171 6.4492 IR Inten -- 14.6893 17.6468 7.2367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.37 -0.17 0.18 0.38 0.17 -0.08 -0.18 -0.08 2 6 -0.01 0.06 0.00 0.02 -0.06 0.00 0.02 0.02 0.00 3 1 0.24 -0.36 0.18 -0.26 0.39 -0.20 0.04 -0.05 0.03 4 1 0.11 0.02 -0.03 -0.15 -0.02 0.04 -0.16 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.06 0.00 -0.02 0.09 0.00 0.00 -0.02 11 6 -0.02 -0.02 -0.06 -0.02 -0.02 -0.06 0.00 0.00 0.00 12 1 -0.15 0.04 0.05 -0.13 0.04 0.04 -0.01 0.00 0.00 13 1 0.01 -0.11 0.49 0.01 -0.10 0.46 0.00 0.00 -0.01 14 1 0.36 0.26 0.20 0.34 0.24 0.19 -0.02 -0.01 -0.01 15 6 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.08 0.03 0.03 16 1 0.04 -0.09 0.03 -0.02 0.04 -0.01 0.12 -0.33 0.15 17 1 -0.02 0.00 0.16 0.01 0.00 -0.13 0.02 0.00 -0.31 18 1 -0.10 0.01 0.02 0.13 -0.01 -0.03 0.80 -0.07 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3157.2463 3161.6979 3844.8123 Red. masses -- 1.1026 1.1010 1.0683 Frc consts -- 6.4754 6.4843 9.3049 IR Inten -- 14.7357 12.4488 44.7807 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.38 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.10 -0.19 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.80 0.06 -0.22 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 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 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.09 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.76 -0.24 -0.34 0.00 0.00 0.00 13 1 0.00 0.00 0.02 -0.02 0.04 -0.17 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.33 0.24 0.21 0.00 0.00 0.00 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.19 -0.01 -0.04 0.01 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 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.46 0.87 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 812.578552353.498152719.34838 X 0.99939 0.03405 -0.00728 Y -0.03383 0.99901 0.02872 Z 0.00825 -0.02846 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10659 0.03680 0.03185 Rotational constants (GHZ): 2.22101 0.76683 0.66367 Zero-point vibrational energy 509241.9 (Joules/Mol) 121.71173 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.79 125.04 164.39 200.83 277.28 (Kelvin) 324.27 330.36 343.01 349.92 391.79 426.23 465.06 515.71 560.61 603.94 647.60 697.88 746.90 905.86 1090.52 1205.52 1242.49 1303.36 1352.53 1378.20 1439.64 1465.39 1475.54 1578.11 1597.23 1699.49 1718.09 1753.89 1834.25 1857.24 1893.22 1944.74 1984.77 2021.42 2027.60 2046.18 2052.67 2063.84 2125.06 2135.85 2154.26 2157.13 2164.11 2171.91 2193.91 4391.72 4400.18 4405.10 4412.43 4413.61 4478.67 4514.57 4522.44 4522.88 4532.71 4542.57 4548.97 5531.82 Zero-point correction= 0.193960 (Hartree/Particle) Thermal correction to Energy= 0.206142 Thermal correction to Enthalpy= 0.207087 Thermal correction to Gibbs Free Energy= 0.155756 Sum of electronic and zero-point Energies= -536.990657 Sum of electronic and thermal Energies= -536.978475 Sum of electronic and thermal Enthalpies= -536.977530 Sum of electronic and thermal Free Energies= -537.028861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.356 44.287 108.035 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.032 Vibrational 127.579 38.325 35.717 Vibration 1 0.595 1.977 4.794 Vibration 2 0.601 1.958 3.729 Vibration 3 0.607 1.938 3.195 Vibration 4 0.615 1.914 2.810 Vibration 5 0.635 1.850 2.202 Vibration 6 0.650 1.802 1.915 Vibration 7 0.652 1.796 1.882 Vibration 8 0.656 1.782 1.815 Vibration 9 0.659 1.774 1.779 Vibration 10 0.675 1.724 1.582 Vibration 11 0.690 1.681 1.438 Vibration 12 0.708 1.629 1.294 Vibration 13 0.733 1.558 1.129 Vibration 14 0.758 1.492 1.002 Vibration 15 0.782 1.427 0.893 Vibration 16 0.809 1.361 0.795 Vibration 17 0.841 1.283 0.697 Vibration 18 0.874 1.208 0.612 Q Log10(Q) Ln(Q) Total Bot 0.227783D-71 -71.642480 -164.962905 Total V=0 0.373881D+18 17.572734 40.462715 Vib (Bot) 0.194999D-85 -85.709968 -197.354495 Vib (Bot) 1 0.408599D+01 0.611297 1.407563 Vib (Bot) 2 0.236707D+01 0.374211 0.861654 Vib (Bot) 3 0.179089D+01 0.253070 0.582714 Vib (Bot) 4 0.145689D+01 0.163427 0.376304 Vib (Bot) 5 0.103747D+01 0.015975 0.036784 Vib (Bot) 6 0.875649D+00 -0.057670 -0.132790 Vib (Bot) 7 0.857943D+00 -0.066542 -0.153218 Vib (Bot) 8 0.823075D+00 -0.084561 -0.194708 Vib (Bot) 9 0.805042D+00 -0.094181 -0.216861 Vib (Bot) 10 0.708871D+00 -0.149433 -0.344082 Vib (Bot) 11 0.643314D+00 -0.191577 -0.441123 Vib (Bot) 12 0.580442D+00 -0.236241 -0.543966 Vib (Bot) 13 0.511893D+00 -0.290821 -0.669640 Vib (Bot) 14 0.460878D+00 -0.336414 -0.774622 Vib (Bot) 15 0.418388D+00 -0.378421 -0.871347 Vib (Bot) 16 0.380960D+00 -0.419120 -0.965060 Vib (Bot) 17 0.343303D+00 -0.464323 -1.069143 Vib (Bot) 18 0.311186D+00 -0.506979 -1.167363 Vib (V=0) 0.320070D+04 3.505245 8.071125 Vib (V=0) 1 0.461646D+01 0.664310 1.529629 Vib (V=0) 2 0.291930D+01 0.465279 1.071345 Vib (V=0) 3 0.235938D+01 0.372798 0.858399 Vib (V=0) 4 0.204030D+01 0.309694 0.713097 Vib (V=0) 5 0.165167D+01 0.217923 0.501787 Vib (V=0) 6 0.150835D+01 0.178501 0.411013 Vib (V=0) 7 0.149301D+01 0.174062 0.400793 Vib (V=0) 8 0.146304D+01 0.165257 0.380519 Vib (V=0) 9 0.144768D+01 0.160672 0.369961 Vib (V=0) 10 0.136747D+01 0.135917 0.312960 Vib (V=0) 11 0.131477D+01 0.118850 0.273663 Vib (V=0) 12 0.126610D+01 0.102469 0.235943 Vib (V=0) 13 0.121557D+01 0.084778 0.195210 Vib (V=0) 14 0.118001D+01 0.071884 0.165520 Vib (V=0) 15 0.115196D+01 0.061436 0.141462 Vib (V=0) 16 0.112859D+01 0.052538 0.120973 Vib (V=0) 17 0.110651D+01 0.043956 0.101213 Vib (V=0) 18 0.108893D+01 0.036999 0.085194 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.816335D+06 5.911868 13.612580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001372 0.000006199 0.000004176 2 6 -0.000006717 -0.000019618 0.000002618 3 1 0.000004201 -0.000005780 0.000003664 4 1 -0.000000991 -0.000002242 0.000001479 5 6 0.000022981 0.000017285 0.000000719 6 6 0.000002491 -0.000016639 0.000002306 7 1 -0.000002711 0.000002054 -0.000011760 8 1 0.000006296 -0.000005135 -0.000003891 9 6 0.000019284 -0.000006191 0.000011428 10 1 -0.000002573 0.000003780 0.000008516 11 6 0.000011252 -0.000011837 -0.000013591 12 1 -0.000016025 -0.000003454 0.000004651 13 1 -0.000003497 0.000007724 -0.000006559 14 1 0.000006264 0.000004156 0.000005231 15 6 -0.000003962 0.000012108 0.000009507 16 1 0.000003229 -0.000010512 0.000003171 17 1 0.000002399 0.000001973 -0.000011900 18 1 -0.000010408 -0.000000376 0.000001138 19 8 -0.000036392 -0.000007316 0.000017079 20 8 -0.000004333 0.000025987 -0.000025472 21 8 0.000003555 -0.000000313 -0.000006274 22 8 0.000002812 0.000019066 0.000036472 23 1 0.000004217 -0.000010920 -0.000032706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036472 RMS 0.000012103 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085114 RMS 0.000012119 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 --- 0.00213 0.00241 0.00311 0.00390 0.00525 Eigenvalues --- 0.00605 0.00680 0.01146 0.03433 0.03715 Eigenvalues --- 0.03848 0.04123 0.04409 0.04433 0.04494 Eigenvalues --- 0.04553 0.04650 0.04694 0.05581 0.06822 Eigenvalues --- 0.07106 0.07252 0.07818 0.11134 0.12274 Eigenvalues --- 0.12503 0.12628 0.13228 0.13829 0.14190 Eigenvalues --- 0.14617 0.14779 0.15023 0.17877 0.18324 Eigenvalues --- 0.18834 0.19428 0.20575 0.21891 0.24527 Eigenvalues --- 0.26981 0.28266 0.28900 0.30523 0.31662 Eigenvalues --- 0.32293 0.33496 0.34044 0.34172 0.34243 Eigenvalues --- 0.34327 0.34346 0.34398 0.34614 0.34717 Eigenvalues --- 0.34908 0.35062 0.35150 0.36288 0.39247 Eigenvalues --- 0.44681 0.53009 0.53390 Angle between quadratic step and forces= 72.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035417 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 0.00001 0.00000 0.00003 0.00003 2.05752 R2 2.05955 0.00001 0.00000 0.00002 0.00002 2.05957 R3 2.05493 0.00000 0.00000 0.00002 0.00002 2.05495 R4 2.87053 0.00001 0.00000 0.00003 0.00003 2.87057 R5 2.88639 0.00003 0.00000 0.00007 0.00007 2.88647 R6 2.87318 0.00000 0.00000 0.00001 0.00001 2.87319 R7 2.79993 0.00003 0.00000 0.00008 0.00008 2.80001 R8 2.06541 0.00001 0.00000 0.00004 0.00004 2.06544 R9 2.06106 0.00001 0.00000 0.00003 0.00003 2.06108 R10 2.88536 0.00002 0.00000 0.00008 0.00008 2.88544 R11 2.06523 0.00001 0.00000 0.00002 0.00002 2.06525 R12 2.86413 0.00000 0.00000 0.00001 0.00001 2.86414 R13 2.69662 0.00001 0.00000 -0.00001 -0.00001 2.69660 R14 2.05533 0.00001 0.00000 0.00004 0.00004 2.05537 R15 2.05952 0.00001 0.00000 0.00002 0.00002 2.05954 R16 2.05687 0.00001 0.00000 0.00003 0.00003 2.05689 R17 2.05886 0.00001 0.00000 0.00003 0.00003 2.05889 R18 2.05938 0.00001 0.00000 0.00004 0.00004 2.05942 R19 2.05663 0.00001 0.00000 0.00002 0.00002 2.05665 R20 2.45167 0.00000 0.00000 -0.00003 -0.00003 2.45164 R21 2.69709 0.00000 0.00000 -0.00002 -0.00002 2.69707 R22 1.81722 0.00003 0.00000 0.00007 0.00007 1.81729 A1 1.89302 0.00000 0.00000 0.00000 0.00000 1.89301 A2 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A3 1.94581 0.00000 0.00000 0.00001 0.00001 1.94582 A4 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89887 A5 1.90809 0.00000 0.00000 0.00001 0.00001 1.90811 A6 1.92536 0.00000 0.00000 -0.00001 -0.00001 1.92536 A7 1.99038 0.00001 0.00000 0.00003 0.00003 1.99041 A8 1.94849 -0.00001 0.00000 -0.00007 -0.00007 1.94842 A9 1.89927 0.00001 0.00000 0.00005 0.00005 1.89932 A10 1.92816 0.00000 0.00000 -0.00002 -0.00002 1.92814 A11 1.81684 0.00000 0.00000 0.00004 0.00004 1.81688 A12 1.87217 -0.00001 0.00000 -0.00003 -0.00003 1.87213 A13 1.89149 -0.00001 0.00000 -0.00006 -0.00006 1.89143 A14 1.85909 0.00001 0.00000 0.00004 0.00004 1.85913 A15 2.05989 0.00000 0.00000 0.00004 0.00004 2.05993 A16 1.87138 0.00000 0.00000 -0.00002 -0.00002 1.87136 A17 1.89981 0.00000 0.00000 -0.00005 -0.00005 1.89977 A18 1.87380 0.00000 0.00000 0.00005 0.00005 1.87385 A19 1.92214 0.00001 0.00000 0.00004 0.00004 1.92218 A20 2.00491 -0.00002 0.00000 -0.00009 -0.00009 2.00482 A21 1.91843 0.00002 0.00000 0.00003 0.00003 1.91846 A22 1.91833 0.00000 0.00000 -0.00004 -0.00004 1.91829 A23 1.87219 0.00000 0.00000 0.00008 0.00008 1.87227 A24 1.82121 0.00000 0.00000 -0.00002 -0.00002 1.82119 A25 1.92532 -0.00001 0.00000 -0.00008 -0.00008 1.92524 A26 1.93217 0.00001 0.00000 0.00009 0.00009 1.93226 A27 1.92003 0.00000 0.00000 0.00000 0.00000 1.92003 A28 1.88261 0.00000 0.00000 -0.00003 -0.00003 1.88258 A29 1.90140 0.00000 0.00000 0.00001 0.00001 1.90141 A30 1.90156 0.00000 0.00000 0.00002 0.00002 1.90158 A31 1.91355 0.00000 0.00000 0.00001 0.00001 1.91356 A32 1.93383 0.00000 0.00000 -0.00001 -0.00001 1.93382 A33 1.92181 0.00000 0.00000 0.00002 0.00002 1.92183 A34 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A35 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A36 1.90185 0.00000 0.00000 -0.00001 -0.00001 1.90184 A37 1.97725 0.00009 0.00000 0.00020 0.00020 1.97745 A38 1.88740 0.00002 0.00000 0.00007 0.00007 1.88747 A39 1.76625 -0.00001 0.00000 -0.00001 -0.00001 1.76624 D1 1.11189 0.00000 0.00000 0.00018 0.00018 1.11207 D2 -2.97063 0.00000 0.00000 0.00012 0.00012 -2.97051 D3 -0.90761 0.00000 0.00000 0.00007 0.00007 -0.90754 D4 -0.98100 0.00000 0.00000 0.00017 0.00017 -0.98084 D5 1.21967 0.00000 0.00000 0.00011 0.00011 1.21978 D6 -3.00050 0.00000 0.00000 0.00006 0.00006 -3.00044 D7 -3.06843 0.00000 0.00000 0.00017 0.00017 -3.06826 D8 -0.86776 0.00000 0.00000 0.00011 0.00011 -0.86765 D9 1.19526 0.00000 0.00000 0.00006 0.00006 1.19532 D10 -2.89944 -0.00001 0.00000 -0.00041 -0.00041 -2.89985 D11 1.37518 -0.00001 0.00000 -0.00038 -0.00038 1.37480 D12 -0.73127 -0.00001 0.00000 -0.00050 -0.00050 -0.73177 D13 1.17246 0.00000 0.00000 -0.00033 -0.00033 1.17213 D14 -0.83611 0.00000 0.00000 -0.00030 -0.00030 -0.83641 D15 -2.94256 -0.00001 0.00000 -0.00042 -0.00042 -2.94298 D16 -0.83229 0.00001 0.00000 -0.00030 -0.00030 -0.83259 D17 -2.84085 0.00001 0.00000 -0.00027 -0.00027 -2.84112 D18 1.33588 0.00000 0.00000 -0.00039 -0.00039 1.33549 D19 -1.02472 0.00000 0.00000 -0.00003 -0.00003 -1.02474 D20 -3.11711 0.00000 0.00000 -0.00002 -0.00002 -3.11713 D21 1.06082 0.00000 0.00000 -0.00001 -0.00001 1.06080 D22 1.20969 0.00000 0.00000 -0.00005 -0.00005 1.20964 D23 -0.88271 0.00000 0.00000 -0.00004 -0.00004 -0.88275 D24 -2.98797 0.00000 0.00000 -0.00004 -0.00004 -2.98800 D25 -3.10389 0.00000 0.00000 -0.00003 -0.00003 -3.10391 D26 1.08690 0.00000 0.00000 -0.00002 -0.00002 1.08688 D27 -1.01835 0.00000 0.00000 -0.00001 -0.00001 -1.01837 D28 -0.97170 0.00000 0.00000 -0.00085 -0.00085 -0.97255 D29 -3.10032 -0.00001 0.00000 -0.00093 -0.00093 -3.10126 D30 1.13886 -0.00001 0.00000 -0.00092 -0.00092 1.13794 D31 0.97741 0.00000 0.00000 0.00032 0.00032 0.97773 D32 -1.19960 0.00001 0.00000 0.00041 0.00041 -1.19919 D33 3.03648 0.00002 0.00000 0.00046 0.00046 3.03695 D34 3.14144 -0.00001 0.00000 0.00023 0.00023 -3.14152 D35 0.96443 0.00000 0.00000 0.00031 0.00031 0.96474 D36 -1.08267 0.00001 0.00000 0.00037 0.00037 -1.08230 D37 -1.12142 -0.00001 0.00000 0.00021 0.00021 -1.12122 D38 2.98475 0.00000 0.00000 0.00029 0.00029 2.98504 D39 0.93764 0.00001 0.00000 0.00035 0.00035 0.93800 D40 1.11871 0.00000 0.00000 0.00013 0.00013 1.11883 D41 -0.96375 0.00000 0.00000 0.00016 0.00016 -0.96359 D42 -3.06640 -0.00001 0.00000 0.00008 0.00008 -3.06633 D43 -1.06030 0.00000 0.00000 0.00017 0.00017 -1.06013 D44 3.14043 0.00000 0.00000 0.00020 0.00020 3.14063 D45 1.03777 0.00000 0.00000 0.00012 0.00012 1.03789 D46 -3.06294 0.00000 0.00000 0.00010 0.00010 -3.06283 D47 1.13779 0.00000 0.00000 0.00014 0.00014 1.13793 D48 -0.96486 0.00000 0.00000 0.00006 0.00006 -0.96481 D49 -1.22591 -0.00002 0.00000 -0.00027 -0.00027 -1.22617 D50 0.86385 0.00000 0.00000 -0.00015 -0.00015 0.86370 D51 2.89878 0.00000 0.00000 -0.00017 -0.00017 2.89861 D52 2.11223 0.00000 0.00000 -0.00054 -0.00054 2.11169 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-4.607558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5274 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4817 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5156 -DE/DX = 0.0 ! ! R13 R(9,21) 1.427 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0883 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2974 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4272 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9616 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4618 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3926 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4869 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7979 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.3258 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3152 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0403 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6401 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.8199 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4752 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.0971 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.2673 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.3744 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.5181 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.0229 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2223 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8513 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3608 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1305 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.8727 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.9179 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9121 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.2686 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.3477 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.3128 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7051 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0097 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8656 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.9425 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.9514 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6386 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8004 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1118 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6236 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6527 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9677 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2878 -DE/DX = 0.0001 ! ! A38 A(9,21,22) 108.1402 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.1984 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 63.7065 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -170.2044 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -52.0019 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -56.2073 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 69.8818 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -171.9158 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -175.8082 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.7191 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 68.4833 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -166.1256 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 78.792 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -41.8987 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 67.1768 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -47.9056 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -168.5963 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -47.6865 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -162.7689 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 76.5405 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.7119 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -178.5974 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.7802 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 69.31 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -50.5755 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.1978 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.8396 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.2749 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.3474 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -55.6744 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.6354 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 65.2516 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.0015 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.7318 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 173.9775 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -180.0086 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.258 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -62.0326 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -64.2529 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.0138 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 53.7231 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.0972 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -55.2188 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.692 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.7507 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.9333 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.4601 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -175.4934 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 65.1906 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -55.2827 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.2392 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 49.495 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 166.088 -DE/DX = 0.0 ! ! 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DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 5 days 1 hours 7 minutes 54.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 08:53:39 2017.