Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254796/Gau-45780.inp" -scrdir="/scratch/8254796/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45790. 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-p020.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 -0.66701 -0.44292 2.22532 6 -1.15715 -1.11519 1.51454 1 -0.60793 -2.06292 1.50371 1 -2.1725 -1.30845 1.87607 6 -1.19364 -0.52388 0.10573 6 0.18914 -0.31793 -0.53502 1 0.05661 0.24041 -1.46903 1 0.55797 -1.31301 -0.80755 6 1.28767 0.36091 0.30049 1 1.37978 -0.11616 1.2846 6 1.14313 1.8727 0.46101 1 0.22717 2.10931 1.0091 1 1.08876 2.36413 -0.51636 1 1.99787 2.27955 1.01139 6 -2.10482 -1.32926 -0.82172 1 -1.7162 -2.34798 -0.92741 1 -2.15596 -0.87074 -1.81302 1 -3.1179 -1.387 -0.40927 8 -1.84599 0.81137 0.33512 8 -2.06329 1.48853 -0.77662 8 2.55475 0.20586 -0.37019 8 2.90274 -1.21385 -0.34307 1 3.75777 -1.16359 0.12045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.5283 estimate D2E/DX2 ! ! R5 R(5,6) 1.5379 estimate D2E/DX2 ! ! R6 R(5,15) 1.5294 estimate D2E/DX2 ! ! R7 R(5,19) 1.5037 estimate D2E/DX2 ! ! R8 R(6,7) 1.0962 estimate D2E/DX2 ! ! R9 R(6,8) 1.0957 estimate D2E/DX2 ! ! R10 R(6,9) 1.5381 estimate D2E/DX2 ! ! R11 R(9,10) 1.0975 estimate D2E/DX2 ! ! R12 R(9,11) 1.5271 estimate D2E/DX2 ! ! R13 R(9,21) 1.442 estimate D2E/DX2 ! ! R14 R(11,12) 1.0933 estimate D2E/DX2 ! ! R15 R(11,13) 1.0953 estimate D2E/DX2 ! ! R16 R(11,14) 1.095 estimate D2E/DX2 ! ! R17 R(15,16) 1.0954 estimate D2E/DX2 ! ! R18 R(15,17) 1.0934 estimate D2E/DX2 ! ! R19 R(15,18) 1.0953 estimate D2E/DX2 ! ! R20 R(19,20) 1.3197 estimate D2E/DX2 ! ! R21 R(21,22) 1.462 estimate D2E/DX2 ! ! R22 R(22,23) 0.9739 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2624 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0182 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.8244 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3897 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7303 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5182 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.4826 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.6837 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.3158 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.705 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.5555 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.557 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3308 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.5402 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.3577 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9379 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.9288 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.189 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.8043 estimate D2E/DX2 ! ! A20 A(6,9,11) 115.2405 estimate D2E/DX2 ! ! A21 A(6,9,21) 109.1157 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.1213 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.2509 estimate D2E/DX2 ! ! A24 A(11,9,21) 103.7981 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2566 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7976 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2896 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.9775 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7577 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.6959 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.686 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9048 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.5146 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6095 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3863 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6772 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4878 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.7549 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.6534 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 64.1434 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -169.0491 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -54.2725 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -56.0051 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 70.8024 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -174.421 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -175.4825 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -48.675 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 66.1016 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -171.7795 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 73.4774 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -47.2271 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 60.9104 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -53.8326 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -174.5372 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -57.5453 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -172.2883 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 67.0071 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.5137 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.5219 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.9292 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.3194 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -53.645 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.2376 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -174.0174 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 66.0181 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.5745 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -176.0982 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 62.052 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.3401 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.3384 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -75.5328 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 168.2067 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 174.5964 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 48.7252 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -67.5353 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.0328 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 164.0961 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 47.8356 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 63.5363 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -55.942 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.3392 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -62.6851 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 177.8366 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 57.4394 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -177.2166 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.3051 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -57.0921 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -67.2229 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 52.8589 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 169.4216 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -121.7037 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 -0.667010 -0.442921 2.225315 2 6 0 -1.157154 -1.115186 1.514539 3 1 0 -0.607927 -2.062923 1.503707 4 1 0 -2.172496 -1.308447 1.876068 5 6 0 -1.193641 -0.523880 0.105731 6 6 0 0.189135 -0.317926 -0.535015 7 1 0 0.056605 0.240410 -1.469034 8 1 0 0.557970 -1.313007 -0.807546 9 6 0 1.287666 0.360914 0.300492 10 1 0 1.379779 -0.116160 1.284603 11 6 0 1.143128 1.872695 0.461007 12 1 0 0.227170 2.109311 1.009104 13 1 0 1.088762 2.364132 -0.516362 14 1 0 1.997874 2.279545 1.011390 15 6 0 -2.104823 -1.329263 -0.821723 16 1 0 -1.716204 -2.347982 -0.927405 17 1 0 -2.155960 -0.870736 -1.813015 18 1 0 -3.117904 -1.387004 -0.409271 19 8 0 -1.845987 0.811366 0.335116 20 8 0 -2.063293 1.488530 -0.776623 21 8 0 2.554752 0.205857 -0.370193 22 8 0 2.902742 -1.213849 -0.343074 23 1 0 3.757770 -1.163587 0.120445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094250 0.000000 3 H 1.774434 1.095433 0.000000 4 H 1.771326 1.094976 1.776447 0.000000 5 C 2.185528 1.528304 2.160104 2.169746 0.000000 6 C 2.892755 2.578525 2.799412 3.517350 1.537869 7 H 3.826065 3.494647 3.818918 4.307848 2.151079 8 H 3.384652 2.893590 2.695103 3.828479 2.127190 9 C 2.858645 3.103212 3.303935 4.152340 2.641529 10 H 2.276194 2.736230 2.790854 3.793420 2.859802 11 C 3.428040 3.915183 4.431987 4.807850 3.366048 12 H 2.965234 3.545307 4.283638 4.265102 3.125457 13 H 4.298729 4.612413 5.153470 5.463274 3.733226 14 H 3.998380 4.661712 5.088183 5.568962 4.343406 15 C 3.483870 2.530222 2.861220 2.698720 1.529400 16 H 3.830106 2.792027 2.686976 3.024615 2.160507 17 H 4.325287 3.482813 3.849462 3.714996 2.174386 18 H 3.720110 2.760339 3.227435 2.474417 2.170944 19 O 2.556575 2.361595 3.340649 2.640975 1.503680 20 O 3.832981 3.584668 4.464394 3.856394 2.363184 21 O 4.187759 4.367564 4.319885 5.448457 3.848307 22 O 4.464760 4.465783 4.056639 5.539998 4.178258 23 H 4.952627 5.109043 4.667069 6.186376 4.992586 6 7 8 9 10 6 C 0.000000 7 H 1.096218 0.000000 8 H 1.095673 1.761260 0.000000 9 C 1.538072 2.158994 2.135934 0.000000 10 H 2.183885 3.075784 2.546547 1.097524 0.000000 11 C 2.588626 2.751353 3.478553 1.527134 2.165608 12 H 2.877017 3.108545 3.888690 2.164180 2.521335 13 H 2.828977 2.546199 3.726645 2.172486 3.078963 14 H 3.522749 3.752213 4.276480 2.165852 2.489194 15 C 2.523341 2.748573 2.662880 3.952853 4.248609 16 H 2.811657 3.183706 2.501481 4.227184 4.411249 17 H 2.727334 2.499682 2.927796 4.224030 4.760890 18 H 3.477822 3.721435 3.698128 4.792497 4.971258 19 O 2.484784 2.683431 3.405532 3.166052 3.488180 20 O 2.897428 2.555622 3.836742 3.696028 4.321855 21 O 2.428510 2.729356 2.546638 1.442001 2.054898 22 O 2.864120 3.388680 2.392388 2.345746 2.484687 23 H 3.725577 4.265709 3.334998 2.908253 2.847316 11 12 13 14 15 11 C 0.000000 12 H 1.093333 0.000000 13 H 1.095316 1.770401 0.000000 14 H 1.095006 1.778870 1.779794 0.000000 15 C 4.737839 4.540254 4.892177 5.763326 0.000000 16 H 5.283709 5.233950 5.499164 6.242380 1.095437 17 H 4.856086 4.745982 4.761712 5.929239 1.093399 18 H 5.435017 5.042373 5.637245 6.452367 1.095346 19 O 3.174441 2.537105 3.427659 4.169912 2.446950 20 O 3.458388 2.969918 3.281747 4.507302 2.818460 21 O 2.337076 3.308056 2.613167 2.553246 4.926674 22 O 3.642738 4.475541 4.015283 3.854499 5.031713 23 H 4.021361 4.895581 4.469220 3.968145 5.940128 16 17 18 19 20 16 H 0.000000 17 H 1.777624 0.000000 18 H 1.776712 1.778304 0.000000 19 O 3.404744 2.745909 2.646642 0.000000 20 O 3.855130 2.578533 3.084777 1.319749 0.000000 21 O 5.007359 5.042975 5.892178 4.497845 4.810070 22 O 4.791906 5.279102 6.023499 5.206905 5.670302 23 H 5.697822 6.228662 6.899667 5.945470 6.459352 21 22 23 21 O 0.000000 22 O 1.461984 0.000000 23 H 1.887685 0.973883 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 -0.667010 -0.442921 2.225315 2 6 0 -1.157154 -1.115186 1.514539 3 1 0 -0.607927 -2.062923 1.503707 4 1 0 -2.172496 -1.308447 1.876068 5 6 0 -1.193641 -0.523880 0.105731 6 6 0 0.189135 -0.317926 -0.535015 7 1 0 0.056605 0.240410 -1.469034 8 1 0 0.557970 -1.313007 -0.807546 9 6 0 1.287666 0.360914 0.300492 10 1 0 1.379779 -0.116160 1.284603 11 6 0 1.143128 1.872695 0.461007 12 1 0 0.227170 2.109311 1.009104 13 1 0 1.088762 2.364132 -0.516362 14 1 0 1.997874 2.279545 1.011390 15 6 0 -2.104823 -1.329263 -0.821723 16 1 0 -1.716204 -2.347982 -0.927405 17 1 0 -2.155960 -0.870736 -1.813015 18 1 0 -3.117904 -1.387004 -0.409271 19 8 0 -1.845987 0.811366 0.335116 20 8 0 -2.063293 1.488530 -0.776623 21 8 0 2.554752 0.205857 -0.370193 22 8 0 2.902742 -1.213849 -0.343074 23 1 0 3.757770 -1.163587 0.120445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8940895 0.8285595 0.7055507 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 597.1776431013 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 = 597.1618176007 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.182960993 A.U. after 20 cycles NFock= 20 Conv=0.52D-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 -- -19.36659 -19.32173 -19.31641 -19.31508 -10.37204 Alpha occ. eigenvalues -- -10.35175 -10.29588 -10.29424 -10.28977 -10.28244 Alpha occ. eigenvalues -- -1.28797 -1.22177 -1.02463 -0.99072 -0.89207 Alpha occ. eigenvalues -- -0.85408 -0.80795 -0.79792 -0.70272 -0.66652 Alpha occ. eigenvalues -- -0.62149 -0.60972 -0.59838 -0.57854 -0.56971 Alpha occ. eigenvalues -- -0.55128 -0.53000 -0.51177 -0.49957 -0.49423 Alpha occ. eigenvalues -- -0.48244 -0.47945 -0.46979 -0.45573 -0.44888 Alpha occ. eigenvalues -- -0.43681 -0.42410 -0.40036 -0.36548 -0.36455 Alpha occ. eigenvalues -- -0.35414 Alpha virt. eigenvalues -- 0.02637 0.03382 0.03707 0.04097 0.05178 Alpha virt. eigenvalues -- 0.05389 0.05514 0.06028 0.06601 0.07451 Alpha virt. eigenvalues -- 0.07752 0.08098 0.08646 0.09021 0.10126 Alpha virt. eigenvalues -- 0.10758 0.10997 0.11541 0.12192 0.12432 Alpha virt. eigenvalues -- 0.12816 0.12923 0.13519 0.13578 0.13948 Alpha virt. eigenvalues -- 0.14630 0.15049 0.15225 0.15591 0.16308 Alpha virt. eigenvalues -- 0.16477 0.16742 0.17075 0.17768 0.18301 Alpha virt. eigenvalues -- 0.18498 0.19409 0.19681 0.20184 0.20400 Alpha virt. eigenvalues -- 0.20814 0.21541 0.22158 0.22840 0.23111 Alpha virt. eigenvalues -- 0.23735 0.23841 0.24498 0.24913 0.25554 Alpha virt. eigenvalues -- 0.25901 0.26150 0.26401 0.26965 0.27241 Alpha virt. eigenvalues -- 0.28189 0.28581 0.28782 0.29026 0.29953 Alpha virt. eigenvalues -- 0.30198 0.30697 0.30893 0.31596 0.32411 Alpha virt. eigenvalues -- 0.32555 0.32784 0.33269 0.33836 0.33949 Alpha virt. eigenvalues -- 0.34841 0.35271 0.35728 0.36040 0.36550 Alpha virt. eigenvalues -- 0.36812 0.37278 0.37893 0.38238 0.38469 Alpha virt. eigenvalues -- 0.39022 0.39599 0.39755 0.40234 0.40485 Alpha virt. eigenvalues -- 0.40700 0.41531 0.41722 0.42066 0.42895 Alpha virt. eigenvalues -- 0.43035 0.43236 0.43499 0.43822 0.45121 Alpha virt. eigenvalues -- 0.45543 0.45581 0.45763 0.46107 0.46491 Alpha virt. eigenvalues -- 0.47307 0.47967 0.48298 0.48675 0.49165 Alpha virt. eigenvalues -- 0.49814 0.50271 0.50745 0.50845 0.51749 Alpha virt. eigenvalues -- 0.52291 0.52702 0.53287 0.53543 0.54565 Alpha virt. eigenvalues -- 0.54897 0.54910 0.55159 0.55987 0.56434 Alpha virt. eigenvalues -- 0.56697 0.57737 0.57920 0.58610 0.58985 Alpha virt. eigenvalues -- 0.59602 0.60461 0.60617 0.61220 0.61423 Alpha virt. eigenvalues -- 0.62007 0.62735 0.63842 0.64333 0.65003 Alpha virt. eigenvalues -- 0.65367 0.66407 0.66637 0.66790 0.67714 Alpha virt. eigenvalues -- 0.68473 0.69026 0.69591 0.71454 0.71509 Alpha virt. eigenvalues -- 0.72110 0.72991 0.73059 0.74629 0.75000 Alpha virt. eigenvalues -- 0.75182 0.75613 0.75868 0.76426 0.77660 Alpha virt. eigenvalues -- 0.78137 0.78781 0.79292 0.79626 0.80284 Alpha virt. eigenvalues -- 0.80766 0.80920 0.81530 0.81745 0.82288 Alpha virt. eigenvalues -- 0.83871 0.84349 0.84853 0.85131 0.85770 Alpha virt. eigenvalues -- 0.86591 0.87117 0.87567 0.88588 0.89051 Alpha virt. eigenvalues -- 0.89469 0.89649 0.90034 0.90637 0.91383 Alpha virt. eigenvalues -- 0.91725 0.92161 0.92461 0.92862 0.93838 Alpha virt. eigenvalues -- 0.94063 0.94560 0.95337 0.96375 0.96657 Alpha virt. eigenvalues -- 0.97088 0.97915 0.98172 0.98429 0.98699 Alpha virt. eigenvalues -- 0.99557 1.00491 1.00797 1.00951 1.02169 Alpha virt. eigenvalues -- 1.02684 1.03128 1.03424 1.03818 1.04240 Alpha virt. eigenvalues -- 1.04703 1.06482 1.07086 1.07720 1.07889 Alpha virt. eigenvalues -- 1.08440 1.09303 1.09998 1.10174 1.10693 Alpha virt. eigenvalues -- 1.11794 1.12271 1.12692 1.12997 1.14136 Alpha virt. eigenvalues -- 1.14572 1.14937 1.16348 1.16529 1.17178 Alpha virt. eigenvalues -- 1.17424 1.18292 1.19116 1.19662 1.20405 Alpha virt. eigenvalues -- 1.21351 1.22038 1.22318 1.23128 1.24324 Alpha virt. eigenvalues -- 1.24557 1.25963 1.26139 1.27217 1.28291 Alpha virt. eigenvalues -- 1.29237 1.29876 1.30115 1.31274 1.31496 Alpha virt. eigenvalues -- 1.32519 1.33103 1.33583 1.34293 1.34662 Alpha virt. eigenvalues -- 1.35497 1.36124 1.37371 1.37754 1.38810 Alpha virt. eigenvalues -- 1.39299 1.39804 1.40614 1.41518 1.41954 Alpha virt. eigenvalues -- 1.42310 1.43202 1.44041 1.44890 1.45256 Alpha virt. eigenvalues -- 1.45711 1.46844 1.47650 1.48528 1.48770 Alpha virt. eigenvalues -- 1.49081 1.50396 1.51612 1.51989 1.52701 Alpha virt. eigenvalues -- 1.53441 1.54380 1.54685 1.55087 1.55704 Alpha virt. eigenvalues -- 1.56762 1.57540 1.58290 1.59165 1.59299 Alpha virt. eigenvalues -- 1.60290 1.60320 1.60769 1.61369 1.61723 Alpha virt. eigenvalues -- 1.62633 1.63011 1.63576 1.64339 1.64574 Alpha virt. eigenvalues -- 1.65739 1.66036 1.66737 1.67068 1.67488 Alpha virt. eigenvalues -- 1.68302 1.69854 1.70467 1.71436 1.71788 Alpha virt. eigenvalues -- 1.72402 1.72809 1.73780 1.73940 1.74859 Alpha virt. eigenvalues -- 1.75369 1.76098 1.76938 1.77332 1.78231 Alpha virt. eigenvalues -- 1.78775 1.79636 1.80695 1.81393 1.81680 Alpha virt. eigenvalues -- 1.82094 1.83521 1.84251 1.84803 1.85807 Alpha virt. eigenvalues -- 1.86298 1.86977 1.87612 1.89115 1.89684 Alpha virt. eigenvalues -- 1.90523 1.91363 1.92715 1.93258 1.93965 Alpha virt. eigenvalues -- 1.94090 1.94952 1.96533 1.97682 1.98520 Alpha virt. eigenvalues -- 1.99331 2.00330 2.01690 2.01866 2.02771 Alpha virt. eigenvalues -- 2.03411 2.04269 2.04783 2.05965 2.06597 Alpha virt. eigenvalues -- 2.07232 2.08531 2.09103 2.09755 2.11061 Alpha virt. eigenvalues -- 2.12069 2.13121 2.13670 2.14613 2.15260 Alpha virt. eigenvalues -- 2.15866 2.16943 2.17605 2.18389 2.18910 Alpha virt. eigenvalues -- 2.20087 2.20544 2.21789 2.22430 2.22880 Alpha virt. eigenvalues -- 2.24522 2.24891 2.25736 2.27442 2.28071 Alpha virt. eigenvalues -- 2.30121 2.30541 2.31721 2.32605 2.33518 Alpha virt. eigenvalues -- 2.33677 2.34407 2.34955 2.35706 2.36541 Alpha virt. eigenvalues -- 2.38605 2.39564 2.40067 2.41364 2.41955 Alpha virt. eigenvalues -- 2.43065 2.45100 2.47522 2.47759 2.48971 Alpha virt. eigenvalues -- 2.49934 2.52738 2.53278 2.54892 2.56218 Alpha virt. eigenvalues -- 2.57641 2.57748 2.58985 2.61231 2.61771 Alpha virt. eigenvalues -- 2.62550 2.65274 2.65704 2.67883 2.68580 Alpha virt. eigenvalues -- 2.70080 2.74596 2.74904 2.76175 2.77790 Alpha virt. eigenvalues -- 2.79782 2.81076 2.81772 2.83873 2.87369 Alpha virt. eigenvalues -- 2.87565 2.89484 2.91278 2.93859 2.95887 Alpha virt. eigenvalues -- 2.97367 3.00370 3.02062 3.02345 3.04566 Alpha virt. eigenvalues -- 3.05279 3.07836 3.09696 3.11722 3.14282 Alpha virt. eigenvalues -- 3.16571 3.18989 3.20866 3.21912 3.22747 Alpha virt. eigenvalues -- 3.24337 3.26044 3.29095 3.30329 3.30679 Alpha virt. eigenvalues -- 3.31042 3.32209 3.34029 3.35302 3.36180 Alpha virt. eigenvalues -- 3.38520 3.39844 3.40912 3.42681 3.44484 Alpha virt. eigenvalues -- 3.45142 3.45786 3.47344 3.47922 3.49025 Alpha virt. eigenvalues -- 3.50063 3.50748 3.51439 3.53424 3.55464 Alpha virt. eigenvalues -- 3.55597 3.56808 3.58796 3.59132 3.59881 Alpha virt. eigenvalues -- 3.60921 3.61812 3.62174 3.63753 3.64009 Alpha virt. eigenvalues -- 3.64650 3.66599 3.67861 3.68654 3.69419 Alpha virt. eigenvalues -- 3.70183 3.72037 3.73049 3.73445 3.74726 Alpha virt. eigenvalues -- 3.75253 3.77164 3.77823 3.79001 3.80081 Alpha virt. eigenvalues -- 3.81438 3.81648 3.82214 3.82647 3.83986 Alpha virt. eigenvalues -- 3.84673 3.87235 3.88670 3.90036 3.90400 Alpha virt. eigenvalues -- 3.91459 3.92358 3.93863 3.95086 3.95520 Alpha virt. eigenvalues -- 3.96923 3.97482 3.99741 4.00303 4.01262 Alpha virt. eigenvalues -- 4.02271 4.04005 4.04450 4.05527 4.06291 Alpha virt. eigenvalues -- 4.07210 4.09705 4.10729 4.10922 4.11680 Alpha virt. eigenvalues -- 4.12359 4.12669 4.14053 4.15606 4.17789 Alpha virt. eigenvalues -- 4.18125 4.19644 4.20504 4.22050 4.22554 Alpha virt. eigenvalues -- 4.24316 4.26817 4.28300 4.29400 4.29858 Alpha virt. eigenvalues -- 4.31432 4.32741 4.34009 4.35888 4.37861 Alpha virt. eigenvalues -- 4.39654 4.40638 4.41122 4.42128 4.43518 Alpha virt. eigenvalues -- 4.44575 4.47110 4.48262 4.50812 4.51902 Alpha virt. eigenvalues -- 4.53548 4.54193 4.55077 4.56574 4.57564 Alpha virt. eigenvalues -- 4.58577 4.59738 4.60577 4.62844 4.63723 Alpha virt. eigenvalues -- 4.65206 4.66428 4.68260 4.68837 4.69220 Alpha virt. eigenvalues -- 4.71069 4.71773 4.72533 4.73292 4.73777 Alpha virt. eigenvalues -- 4.76908 4.77844 4.78286 4.79867 4.81764 Alpha virt. eigenvalues -- 4.82409 4.83931 4.85087 4.87402 4.88608 Alpha virt. eigenvalues -- 4.90533 4.92429 4.92823 4.95812 4.96878 Alpha virt. eigenvalues -- 4.99072 5.00558 5.02520 5.03026 5.04148 Alpha virt. eigenvalues -- 5.05760 5.07954 5.08940 5.09229 5.11077 Alpha virt. eigenvalues -- 5.12943 5.13884 5.14472 5.15286 5.16903 Alpha virt. eigenvalues -- 5.17501 5.18495 5.20280 5.21626 5.22590 Alpha virt. eigenvalues -- 5.24016 5.24750 5.26967 5.27717 5.29777 Alpha virt. eigenvalues -- 5.31353 5.32303 5.34012 5.35699 5.36490 Alpha virt. eigenvalues -- 5.38737 5.40395 5.42720 5.44536 5.46245 Alpha virt. eigenvalues -- 5.47417 5.48666 5.51104 5.53434 5.55554 Alpha virt. eigenvalues -- 5.58053 5.60210 5.62471 5.63336 5.65262 Alpha virt. eigenvalues -- 5.68510 5.70058 5.77558 5.80285 5.82641 Alpha virt. eigenvalues -- 5.83181 5.85253 5.87295 5.88363 5.92243 Alpha virt. eigenvalues -- 5.93313 5.95441 5.96232 5.98235 6.00592 Alpha virt. eigenvalues -- 6.01662 6.03776 6.07221 6.07896 6.10061 Alpha virt. eigenvalues -- 6.12105 6.15783 6.26450 6.28361 6.30171 Alpha virt. eigenvalues -- 6.31797 6.32530 6.36624 6.40930 6.43119 Alpha virt. eigenvalues -- 6.47077 6.51165 6.54452 6.56670 6.57334 Alpha virt. eigenvalues -- 6.59207 6.61017 6.63944 6.64645 6.66449 Alpha virt. eigenvalues -- 6.67917 6.69604 6.71003 6.72717 6.74734 Alpha virt. eigenvalues -- 6.77697 6.79757 6.82397 6.84509 6.85534 Alpha virt. eigenvalues -- 6.87296 6.88953 6.91206 6.94093 6.96482 Alpha virt. eigenvalues -- 6.98635 7.01841 7.07509 7.09511 7.09938 Alpha virt. eigenvalues -- 7.17695 7.18634 7.19185 7.21826 7.23656 Alpha virt. eigenvalues -- 7.32500 7.33996 7.41046 7.47366 7.48317 Alpha virt. eigenvalues -- 7.55018 7.68517 7.80905 7.83959 7.98348 Alpha virt. eigenvalues -- 8.16343 8.32936 8.37717 13.57749 14.71372 Alpha virt. eigenvalues -- 15.43955 15.88853 17.37847 17.55053 17.77192 Alpha virt. eigenvalues -- 18.08858 18.51581 19.55796 Beta occ. eigenvalues -- -19.35774 -19.31639 -19.31508 -19.30482 -10.37237 Beta occ. eigenvalues -- -10.35176 -10.29588 -10.29405 -10.28960 -10.28243 Beta occ. eigenvalues -- -1.25904 -1.22175 -1.02444 -0.96872 -0.87514 Beta occ. eigenvalues -- -0.84989 -0.80698 -0.79737 -0.70053 -0.65908 Beta occ. eigenvalues -- -0.62083 -0.60364 -0.58471 -0.56830 -0.54844 Beta occ. eigenvalues -- -0.54589 -0.51069 -0.50918 -0.49459 -0.49051 Beta occ. eigenvalues -- -0.47901 -0.47818 -0.46419 -0.45209 -0.43778 Beta occ. eigenvalues -- -0.43083 -0.42338 -0.39762 -0.35499 -0.34582 Beta virt. eigenvalues -- -0.03246 0.02637 0.03393 0.03706 0.04115 Beta virt. eigenvalues -- 0.05188 0.05396 0.05532 0.06028 0.06597 Beta virt. eigenvalues -- 0.07472 0.07754 0.08100 0.08658 0.09027 Beta virt. eigenvalues -- 0.10153 0.10786 0.11067 0.11547 0.12240 Beta virt. eigenvalues -- 0.12578 0.12863 0.12920 0.13547 0.13599 Beta virt. eigenvalues -- 0.13948 0.14670 0.15097 0.15258 0.15615 Beta virt. eigenvalues -- 0.16359 0.16542 0.16752 0.17110 0.17996 Beta virt. eigenvalues -- 0.18447 0.18598 0.19516 0.19711 0.20202 Beta virt. eigenvalues -- 0.20465 0.20866 0.21886 0.22369 0.23060 Beta virt. eigenvalues -- 0.23182 0.23806 0.23933 0.24546 0.24933 Beta virt. eigenvalues -- 0.25568 0.25941 0.26195 0.26447 0.27268 Beta virt. eigenvalues -- 0.27343 0.28315 0.28680 0.28872 0.29154 Beta virt. eigenvalues -- 0.29992 0.30295 0.30765 0.31011 0.31634 Beta virt. eigenvalues -- 0.32472 0.32564 0.32799 0.33316 0.33841 Beta virt. eigenvalues -- 0.34053 0.34851 0.35299 0.35733 0.36074 Beta virt. eigenvalues -- 0.36564 0.36822 0.37311 0.37923 0.38287 Beta virt. eigenvalues -- 0.38492 0.39034 0.39635 0.39786 0.40230 Beta virt. eigenvalues -- 0.40492 0.40722 0.41575 0.41751 0.42090 Beta virt. eigenvalues -- 0.42892 0.43038 0.43239 0.43516 0.43832 Beta virt. eigenvalues -- 0.45147 0.45547 0.45580 0.45832 0.46146 Beta virt. eigenvalues -- 0.46499 0.47310 0.47976 0.48347 0.48700 Beta virt. eigenvalues -- 0.49189 0.49827 0.50307 0.50768 0.50890 Beta virt. eigenvalues -- 0.51762 0.52305 0.52717 0.53302 0.53572 Beta virt. eigenvalues -- 0.54590 0.54908 0.54987 0.55166 0.56030 Beta virt. eigenvalues -- 0.56442 0.56710 0.57783 0.57925 0.58622 Beta virt. eigenvalues -- 0.58980 0.59608 0.60493 0.60687 0.61259 Beta virt. eigenvalues -- 0.61463 0.62031 0.62776 0.63896 0.64360 Beta virt. eigenvalues -- 0.65016 0.65440 0.66446 0.66692 0.66837 Beta virt. eigenvalues -- 0.67716 0.68535 0.69052 0.69647 0.71477 Beta virt. eigenvalues -- 0.71618 0.72147 0.73041 0.73223 0.74680 Beta virt. eigenvalues -- 0.75098 0.75400 0.75642 0.75910 0.76470 Beta virt. eigenvalues -- 0.77746 0.78157 0.78833 0.79356 0.79699 Beta virt. eigenvalues -- 0.80341 0.80779 0.80952 0.81591 0.81812 Beta virt. eigenvalues -- 0.82383 0.83898 0.84388 0.84881 0.85164 Beta virt. eigenvalues -- 0.85842 0.86637 0.87166 0.87641 0.88639 Beta virt. eigenvalues -- 0.89105 0.89550 0.89795 0.90081 0.90662 Beta virt. eigenvalues -- 0.91412 0.91746 0.92194 0.92543 0.92886 Beta virt. eigenvalues -- 0.93874 0.94136 0.94658 0.95385 0.96531 Beta virt. eigenvalues -- 0.96768 0.97159 0.97963 0.98225 0.98523 Beta virt. eigenvalues -- 0.98709 0.99588 1.00558 1.00920 1.00960 Beta virt. eigenvalues -- 1.02235 1.02787 1.03308 1.03468 1.03867 Beta virt. eigenvalues -- 1.04349 1.04789 1.06508 1.07157 1.07736 Beta virt. eigenvalues -- 1.07933 1.08552 1.09336 1.10073 1.10295 Beta virt. eigenvalues -- 1.10719 1.11866 1.12310 1.12724 1.13013 Beta virt. eigenvalues -- 1.14207 1.14628 1.14945 1.16380 1.16554 Beta virt. eigenvalues -- 1.17286 1.17478 1.18318 1.19159 1.19694 Beta virt. eigenvalues -- 1.20422 1.21494 1.22065 1.22390 1.23159 Beta virt. eigenvalues -- 1.24374 1.24629 1.26002 1.26183 1.27281 Beta virt. eigenvalues -- 1.28372 1.29359 1.29918 1.30119 1.31327 Beta virt. eigenvalues -- 1.31528 1.32538 1.33146 1.33629 1.34375 Beta virt. eigenvalues -- 1.34715 1.35524 1.36150 1.37417 1.37925 Beta virt. eigenvalues -- 1.38879 1.39345 1.39834 1.40696 1.41565 Beta virt. eigenvalues -- 1.42066 1.42369 1.43241 1.44115 1.44943 Beta virt. eigenvalues -- 1.45333 1.45756 1.46941 1.47675 1.48583 Beta virt. eigenvalues -- 1.48824 1.49213 1.50461 1.51671 1.52116 Beta virt. eigenvalues -- 1.52735 1.53643 1.54459 1.54790 1.55102 Beta virt. eigenvalues -- 1.55776 1.56834 1.57615 1.58325 1.59216 Beta virt. eigenvalues -- 1.59419 1.60327 1.60443 1.60808 1.61447 Beta virt. eigenvalues -- 1.61787 1.62662 1.63106 1.63613 1.64410 Beta virt. eigenvalues -- 1.64632 1.65810 1.66095 1.66762 1.67098 Beta virt. eigenvalues -- 1.67574 1.68316 1.69894 1.70499 1.71538 Beta virt. eigenvalues -- 1.71877 1.72479 1.72871 1.73838 1.74011 Beta virt. eigenvalues -- 1.74925 1.75434 1.76225 1.77028 1.77388 Beta virt. eigenvalues -- 1.78395 1.78824 1.79781 1.80769 1.81455 Beta virt. eigenvalues -- 1.81717 1.82157 1.83572 1.84366 1.84909 Beta virt. eigenvalues -- 1.85859 1.86382 1.87066 1.87641 1.89232 Beta virt. eigenvalues -- 1.89786 1.90587 1.91478 1.92793 1.93314 Beta virt. eigenvalues -- 1.94060 1.94197 1.95042 1.96696 1.97815 Beta virt. eigenvalues -- 1.98649 1.99486 2.00357 2.01793 2.02060 Beta virt. eigenvalues -- 2.02944 2.03481 2.04399 2.04926 2.06039 Beta virt. eigenvalues -- 2.06786 2.07281 2.08668 2.09231 2.09896 Beta virt. eigenvalues -- 2.11200 2.12187 2.13216 2.13858 2.14731 Beta virt. eigenvalues -- 2.15452 2.16234 2.17271 2.17810 2.18606 Beta virt. eigenvalues -- 2.18979 2.20480 2.20710 2.22091 2.22745 Beta virt. eigenvalues -- 2.23047 2.24839 2.25261 2.25849 2.27586 Beta virt. eigenvalues -- 2.28858 2.30424 2.30884 2.31873 2.32960 Beta virt. eigenvalues -- 2.33719 2.33953 2.34531 2.35183 2.36038 Beta virt. eigenvalues -- 2.36790 2.38767 2.39828 2.40576 2.41531 Beta virt. eigenvalues -- 2.42267 2.43458 2.45402 2.47625 2.48011 Beta virt. eigenvalues -- 2.49149 2.50286 2.52947 2.53519 2.55207 Beta virt. eigenvalues -- 2.56313 2.57844 2.57911 2.59148 2.61668 Beta virt. eigenvalues -- 2.62151 2.62860 2.65624 2.66262 2.68178 Beta virt. eigenvalues -- 2.68833 2.70395 2.74894 2.74987 2.76344 Beta virt. eigenvalues -- 2.77967 2.79977 2.81355 2.81890 2.83969 Beta virt. eigenvalues -- 2.87565 2.87840 2.89557 2.91602 2.93997 Beta virt. eigenvalues -- 2.96011 2.97580 3.00682 3.02253 3.02619 Beta virt. eigenvalues -- 3.04737 3.05439 3.08003 3.09965 3.11952 Beta virt. eigenvalues -- 3.14444 3.16756 3.19097 3.21022 3.22280 Beta virt. eigenvalues -- 3.22948 3.24799 3.26329 3.29520 3.30404 Beta virt. eigenvalues -- 3.30770 3.31308 3.32485 3.34146 3.35446 Beta virt. eigenvalues -- 3.36218 3.38594 3.39976 3.40947 3.42745 Beta virt. eigenvalues -- 3.44814 3.45257 3.46140 3.47403 3.47979 Beta virt. eigenvalues -- 3.49091 3.50216 3.50828 3.51473 3.53515 Beta virt. eigenvalues -- 3.55538 3.55664 3.56838 3.58823 3.59209 Beta virt. eigenvalues -- 3.59952 3.60982 3.61851 3.62267 3.63782 Beta virt. eigenvalues -- 3.64043 3.64693 3.66636 3.67911 3.68717 Beta virt. eigenvalues -- 3.69529 3.70229 3.72089 3.73106 3.73511 Beta virt. eigenvalues -- 3.74782 3.75311 3.77248 3.77900 3.79087 Beta virt. eigenvalues -- 3.80147 3.81473 3.81688 3.82253 3.82692 Beta virt. eigenvalues -- 3.84031 3.84707 3.87281 3.88726 3.90063 Beta virt. eigenvalues -- 3.90419 3.91514 3.92394 3.93941 3.95152 Beta virt. eigenvalues -- 3.95617 3.96981 3.97607 3.99840 4.00333 Beta virt. eigenvalues -- 4.01342 4.02286 4.04051 4.04529 4.05538 Beta virt. eigenvalues -- 4.06365 4.07250 4.09741 4.10769 4.10993 Beta virt. eigenvalues -- 4.11729 4.12460 4.12775 4.14190 4.15641 Beta virt. eigenvalues -- 4.17862 4.18213 4.19735 4.20586 4.22095 Beta virt. eigenvalues -- 4.22581 4.24381 4.26892 4.28328 4.29470 Beta virt. eigenvalues -- 4.29992 4.31537 4.32947 4.34074 4.35959 Beta virt. eigenvalues -- 4.37972 4.39766 4.40736 4.41214 4.42333 Beta virt. eigenvalues -- 4.43692 4.44779 4.47186 4.48313 4.50883 Beta virt. eigenvalues -- 4.52051 4.53661 4.54392 4.55240 4.56707 Beta virt. eigenvalues -- 4.57979 4.58644 4.59792 4.61066 4.62965 Beta virt. eigenvalues -- 4.64546 4.65538 4.66642 4.68340 4.69059 Beta virt. eigenvalues -- 4.69560 4.71606 4.71879 4.72697 4.73420 Beta virt. eigenvalues -- 4.73971 4.76932 4.77912 4.79248 4.80062 Beta virt. eigenvalues -- 4.81848 4.82894 4.84003 4.85179 4.87668 Beta virt. eigenvalues -- 4.88827 4.90960 4.92542 4.93206 4.95888 Beta virt. eigenvalues -- 4.97005 4.99270 5.00656 5.02542 5.03078 Beta virt. eigenvalues -- 5.04185 5.05887 5.08005 5.09119 5.09331 Beta virt. eigenvalues -- 5.11190 5.12995 5.13996 5.14557 5.15295 Beta virt. eigenvalues -- 5.16947 5.17551 5.18620 5.20316 5.21657 Beta virt. eigenvalues -- 5.22677 5.24156 5.24813 5.27001 5.27766 Beta virt. eigenvalues -- 5.29838 5.31370 5.32381 5.34087 5.35836 Beta virt. eigenvalues -- 5.36559 5.38816 5.40488 5.42730 5.44554 Beta virt. eigenvalues -- 5.46277 5.47450 5.48729 5.51147 5.53525 Beta virt. eigenvalues -- 5.55580 5.58160 5.60249 5.62526 5.63398 Beta virt. eigenvalues -- 5.65291 5.68653 5.70085 5.78004 5.80875 Beta virt. eigenvalues -- 5.82767 5.83270 5.85291 5.87385 5.88431 Beta virt. eigenvalues -- 5.92284 5.93711 5.95678 5.96305 5.98440 Beta virt. eigenvalues -- 6.00706 6.01756 6.03953 6.07590 6.08823 Beta virt. eigenvalues -- 6.11076 6.13594 6.15814 6.26926 6.29302 Beta virt. eigenvalues -- 6.31214 6.33436 6.36185 6.38760 6.41727 Beta virt. eigenvalues -- 6.43274 6.47221 6.52905 6.54660 6.57007 Beta virt. eigenvalues -- 6.58039 6.59787 6.62897 6.64533 6.65044 Beta virt. eigenvalues -- 6.66829 6.68854 6.70206 6.72231 6.74209 Beta virt. eigenvalues -- 6.75377 6.77939 6.81141 6.82461 6.84577 Beta virt. eigenvalues -- 6.87452 6.90677 6.92456 6.93576 6.94260 Beta virt. eigenvalues -- 6.96586 6.98812 7.06084 7.08447 7.10147 Beta virt. eigenvalues -- 7.10847 7.18360 7.20644 7.21448 7.22700 Beta virt. eigenvalues -- 7.24883 7.32549 7.36825 7.42672 7.47487 Beta virt. eigenvalues -- 7.51379 7.55036 7.68521 7.81995 7.84044 Beta virt. eigenvalues -- 7.99647 8.16349 8.32965 8.38688 13.60497 Beta virt. eigenvalues -- 14.71376 15.43972 15.90159 17.37837 17.55065 Beta virt. eigenvalues -- 17.77219 18.08880 18.51590 19.55835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.453972 0.335366 -0.025692 -0.028570 -0.038983 -0.082874 2 C 0.335366 7.113017 0.402557 0.549845 -0.847836 -0.040147 3 H -0.025692 0.402557 0.388952 -0.006502 -0.031101 0.012061 4 H -0.028570 0.549845 -0.006502 0.483984 -0.172251 0.011493 5 C -0.038983 -0.847836 -0.031101 -0.172251 6.740597 -0.467860 6 C -0.082874 -0.040147 0.012061 0.011493 -0.467860 6.613159 7 H 0.007078 0.042008 0.012733 0.000365 -0.174378 0.222524 8 H -0.005686 0.048514 0.010370 0.002607 -0.175913 0.445727 9 C -0.009190 -0.106309 -0.017671 0.009564 0.212410 -0.213419 10 H -0.001079 0.006057 -0.005187 0.005503 0.033770 -0.073662 11 C -0.004590 -0.006250 0.002378 -0.003365 -0.013327 0.026523 12 H 0.006205 -0.002368 -0.000457 -0.002013 -0.012857 -0.008658 13 H -0.001139 -0.002180 0.000461 -0.000167 0.026178 -0.021448 14 H -0.001183 0.000732 0.000170 -0.000299 -0.017483 0.011145 15 C 0.028505 -0.192258 -0.049042 -0.048400 -0.564240 0.009986 16 H 0.003510 -0.030076 -0.009821 -0.004422 -0.005948 -0.031673 17 H 0.001880 0.008049 -0.005193 0.002311 -0.098040 -0.020407 18 H -0.002320 -0.020818 0.002254 -0.018558 -0.055121 -0.001706 19 O 0.031992 0.072705 -0.004871 0.033068 -0.307606 0.083269 20 O -0.004804 0.025251 0.000915 -0.002784 -0.096847 -0.012606 21 O 0.005395 0.008579 -0.000606 -0.000330 -0.024414 0.099474 22 O -0.002226 -0.002314 0.001202 -0.000671 0.010634 0.101124 23 H 0.000030 0.001342 0.000458 -0.000029 0.003099 -0.008372 7 8 9 10 11 12 1 H 0.007078 -0.005686 -0.009190 -0.001079 -0.004590 0.006205 2 C 0.042008 0.048514 -0.106309 0.006057 -0.006250 -0.002368 3 H 0.012733 0.010370 -0.017671 -0.005187 0.002378 -0.000457 4 H 0.000365 0.002607 0.009564 0.005503 -0.003365 -0.002013 5 C -0.174378 -0.175913 0.212410 0.033770 -0.013327 -0.012857 6 C 0.222524 0.445727 -0.213419 -0.073662 0.026523 -0.008658 7 H 1.006231 -0.003279 -0.234411 0.011426 -0.054698 0.028167 8 H -0.003279 0.679197 -0.206976 -0.020912 0.007942 0.002032 9 C -0.234411 -0.206976 6.268275 0.255754 -0.118093 0.028127 10 H 0.011426 -0.020912 0.255754 0.675445 -0.085299 0.014108 11 C -0.054698 0.007942 -0.118093 -0.085299 6.091555 0.303367 12 H 0.028167 0.002032 0.028127 0.014108 0.303367 0.357783 13 H -0.040981 -0.002446 -0.044578 -0.005807 0.433846 -0.027141 14 H -0.010517 0.000876 -0.050959 -0.052217 0.452522 -0.035672 15 C -0.137676 -0.038403 0.046251 0.003533 0.001710 -0.000298 16 H -0.005168 -0.016327 0.013306 0.001531 0.002001 0.000290 17 H -0.036690 -0.004818 0.009395 0.000272 -0.002002 -0.000414 18 H -0.004228 0.002392 -0.002919 -0.000942 0.001290 0.000327 19 O -0.011052 0.006279 -0.003176 -0.002964 -0.017577 0.008764 20 O -0.017787 0.014915 -0.011500 -0.001652 0.009198 -0.001111 21 O 0.062141 0.056505 -0.315524 -0.086029 0.010618 -0.005857 22 O -0.030331 -0.092853 -0.112932 0.031180 -0.017303 -0.002196 23 H 0.001879 0.010255 -0.009872 0.021890 0.002502 0.000740 13 14 15 16 17 18 1 H -0.001139 -0.001183 0.028505 0.003510 0.001880 -0.002320 2 C -0.002180 0.000732 -0.192258 -0.030076 0.008049 -0.020818 3 H 0.000461 0.000170 -0.049042 -0.009821 -0.005193 0.002254 4 H -0.000167 -0.000299 -0.048400 -0.004422 0.002311 -0.018558 5 C 0.026178 -0.017483 -0.564240 -0.005948 -0.098040 -0.055121 6 C -0.021448 0.011145 0.009986 -0.031673 -0.020407 -0.001706 7 H -0.040981 -0.010517 -0.137676 -0.005168 -0.036690 -0.004228 8 H -0.002446 0.000876 -0.038403 -0.016327 -0.004818 0.002392 9 C -0.044578 -0.050959 0.046251 0.013306 0.009395 -0.002919 10 H -0.005807 -0.052217 0.003533 0.001531 0.000272 -0.000942 11 C 0.433846 0.452522 0.001710 0.002001 -0.002002 0.001290 12 H -0.027141 -0.035672 -0.000298 0.000290 -0.000414 0.000327 13 H 0.411920 0.015588 0.000855 0.000080 -0.000241 0.000450 14 H 0.015588 0.465333 0.000884 0.000034 -0.000110 0.000134 15 C 0.000855 0.000884 7.076019 0.456517 0.482352 0.453633 16 H 0.000080 0.000034 0.456517 0.374052 0.006173 0.002811 17 H -0.000241 -0.000110 0.482352 0.006173 0.376888 -0.010554 18 H 0.000450 0.000134 0.453633 0.002811 -0.010554 0.407340 19 O -0.002055 -0.000537 0.004877 -0.008681 0.018130 -0.030890 20 O 0.000325 0.004580 -0.006641 -0.003133 0.016074 0.005392 21 O 0.008954 0.029105 -0.000415 0.000004 -0.000398 -0.000005 22 O -0.001669 0.001898 0.001237 -0.000488 0.000359 0.000346 23 H -0.000634 -0.001123 -0.000845 -0.000253 0.000024 -0.000008 19 20 21 22 23 1 H 0.031992 -0.004804 0.005395 -0.002226 0.000030 2 C 0.072705 0.025251 0.008579 -0.002314 0.001342 3 H -0.004871 0.000915 -0.000606 0.001202 0.000458 4 H 0.033068 -0.002784 -0.000330 -0.000671 -0.000029 5 C -0.307606 -0.096847 -0.024414 0.010634 0.003099 6 C 0.083269 -0.012606 0.099474 0.101124 -0.008372 7 H -0.011052 -0.017787 0.062141 -0.030331 0.001879 8 H 0.006279 0.014915 0.056505 -0.092853 0.010255 9 C -0.003176 -0.011500 -0.315524 -0.112932 -0.009872 10 H -0.002964 -0.001652 -0.086029 0.031180 0.021890 11 C -0.017577 0.009198 0.010618 -0.017303 0.002502 12 H 0.008764 -0.001111 -0.005857 -0.002196 0.000740 13 H -0.002055 0.000325 0.008954 -0.001669 -0.000634 14 H -0.000537 0.004580 0.029105 0.001898 -0.001123 15 C 0.004877 -0.006641 -0.000415 0.001237 -0.000845 16 H -0.008681 -0.003133 0.000004 -0.000488 -0.000253 17 H 0.018130 0.016074 -0.000398 0.000359 0.000024 18 H -0.030890 0.005392 -0.000005 0.000346 -0.000008 19 O 8.737128 -0.279140 0.000733 0.000216 -0.000074 20 O -0.279140 8.794571 0.000995 -0.000414 0.000063 21 O 0.000733 0.000995 8.793044 -0.101113 -0.002621 22 O 0.000216 -0.000414 -0.101113 8.389316 0.151932 23 H -0.000074 0.000063 -0.002621 0.151932 0.667782 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003802 -0.012534 0.003523 -0.007496 0.013596 -0.000397 2 C -0.012534 0.040520 -0.004753 0.018014 -0.041226 -0.013362 3 H 0.003523 -0.004753 -0.002124 -0.000874 0.004682 -0.001883 4 H -0.007496 0.018014 -0.000874 0.013590 -0.026811 -0.001452 5 C 0.013596 -0.041226 0.004682 -0.026811 -0.014507 0.051879 6 C -0.000397 -0.013362 -0.001883 -0.001452 0.051879 0.007337 7 H 0.000575 -0.008440 -0.000311 -0.001148 0.024633 -0.008875 8 H -0.003172 0.017272 -0.000460 0.003483 -0.034151 -0.020836 9 C 0.001106 -0.005007 0.001059 -0.001461 -0.001973 0.005591 10 H 0.000187 -0.002252 0.000304 -0.000361 0.005372 -0.001715 11 C 0.000152 0.001970 0.000011 -0.000161 -0.006448 0.006792 12 H 0.000127 -0.002531 0.000008 -0.000269 0.006966 -0.003961 13 H -0.000131 0.000036 0.000002 0.000045 -0.000329 0.000124 14 H 0.000399 0.001635 0.000023 0.000021 -0.002560 0.001236 15 C 0.000360 0.005731 -0.000281 0.002226 -0.008652 0.005782 16 H 0.000504 -0.008469 -0.000023 -0.002413 0.012223 0.002406 17 H -0.000172 0.006019 0.000102 0.001320 -0.008357 -0.000341 18 H -0.000242 0.002868 -0.000010 0.001371 -0.006162 0.000008 19 O 0.000391 0.009575 0.000943 0.004814 0.009690 -0.017170 20 O -0.000522 -0.000212 -0.000069 -0.000362 0.019270 -0.003823 21 O 0.000039 0.000243 0.000078 -0.000008 -0.001161 0.000820 22 O 0.000000 0.000218 0.000019 0.000000 -0.000914 0.001142 23 H -0.000010 -0.000057 -0.000012 0.000001 0.000250 -0.000288 7 8 9 10 11 12 1 H 0.000575 -0.003172 0.001106 0.000187 0.000152 0.000127 2 C -0.008440 0.017272 -0.005007 -0.002252 0.001970 -0.002531 3 H -0.000311 -0.000460 0.001059 0.000304 0.000011 0.000008 4 H -0.001148 0.003483 -0.001461 -0.000361 -0.000161 -0.000269 5 C 0.024633 -0.034151 -0.001973 0.005372 -0.006448 0.006966 6 C -0.008875 -0.020836 0.005591 -0.001715 0.006792 -0.003961 7 H 0.011360 -0.032422 0.009292 0.002047 -0.000048 0.001452 8 H -0.032422 0.086800 -0.020703 -0.005374 0.000401 -0.002730 9 C 0.009292 -0.020703 0.013679 0.003562 -0.006426 0.005895 10 H 0.002047 -0.005374 0.003562 -0.000893 -0.000027 0.001076 11 C -0.000048 0.000401 -0.006426 -0.000027 0.017920 -0.003990 12 H 0.001452 -0.002730 0.005895 0.001076 -0.003990 0.005586 13 H 0.000134 0.000014 0.002459 -0.000047 -0.003778 0.001604 14 H -0.001850 0.002117 -0.007749 -0.002071 0.000709 -0.009183 15 C 0.001351 0.009404 -0.002992 -0.000175 0.000672 -0.000567 16 H 0.002093 -0.007491 0.000606 0.000070 0.000286 0.000032 17 H -0.003226 0.006720 -0.000851 -0.000121 -0.000289 -0.000142 18 H -0.000245 0.001071 -0.000164 0.000003 -0.000082 -0.000057 19 O 0.008495 -0.008779 0.005816 0.000912 -0.004290 0.006441 20 O -0.007991 0.006418 -0.001071 -0.000967 0.003535 -0.008093 21 O 0.000212 0.000343 -0.001226 0.000482 0.000431 -0.000157 22 O 0.000189 0.000053 -0.000319 0.000001 -0.000085 0.000017 23 H -0.000064 0.000011 0.000069 -0.000067 0.000025 -0.000012 13 14 15 16 17 18 1 H -0.000131 0.000399 0.000360 0.000504 -0.000172 -0.000242 2 C 0.000036 0.001635 0.005731 -0.008469 0.006019 0.002868 3 H 0.000002 0.000023 -0.000281 -0.000023 0.000102 -0.000010 4 H 0.000045 0.000021 0.002226 -0.002413 0.001320 0.001371 5 C -0.000329 -0.002560 -0.008652 0.012223 -0.008357 -0.006162 6 C 0.000124 0.001236 0.005782 0.002406 -0.000341 0.000008 7 H 0.000134 -0.001850 0.001351 0.002093 -0.003226 -0.000245 8 H 0.000014 0.002117 0.009404 -0.007491 0.006720 0.001071 9 C 0.002459 -0.007749 -0.002992 0.000606 -0.000851 -0.000164 10 H -0.000047 -0.002071 -0.000175 0.000070 -0.000121 0.000003 11 C -0.003778 0.000709 0.000672 0.000286 -0.000289 -0.000082 12 H 0.001604 -0.009183 -0.000567 0.000032 -0.000142 -0.000057 13 H -0.004361 -0.002043 -0.000137 -0.000057 0.000082 -0.000003 14 H -0.002043 0.018180 0.000693 0.000048 0.000044 0.000033 15 C -0.000137 0.000693 0.006172 0.000688 -0.001987 0.001180 16 H -0.000057 0.000048 0.000688 0.004668 -0.003487 -0.002060 17 H 0.000082 0.000044 -0.001987 -0.003487 0.004322 0.000638 18 H -0.000003 0.000033 0.001180 -0.002060 0.000638 0.001057 19 O -0.000056 -0.003917 -0.015821 -0.001719 0.002608 0.001534 20 O 0.001191 0.003564 -0.004615 0.002142 -0.006883 -0.001071 21 O -0.000142 0.000289 -0.000040 0.000022 0.000004 -0.000003 22 O 0.000012 0.000060 -0.000131 0.000049 -0.000048 -0.000006 23 H -0.000010 0.000033 0.000017 -0.000004 0.000003 0.000001 19 20 21 22 23 1 H 0.000391 -0.000522 0.000039 0.000000 -0.000010 2 C 0.009575 -0.000212 0.000243 0.000218 -0.000057 3 H 0.000943 -0.000069 0.000078 0.000019 -0.000012 4 H 0.004814 -0.000362 -0.000008 0.000000 0.000001 5 C 0.009690 0.019270 -0.001161 -0.000914 0.000250 6 C -0.017170 -0.003823 0.000820 0.001142 -0.000288 7 H 0.008495 -0.007991 0.000212 0.000189 -0.000064 8 H -0.008779 0.006418 0.000343 0.000053 0.000011 9 C 0.005816 -0.001071 -0.001226 -0.000319 0.000069 10 H 0.000912 -0.000967 0.000482 0.000001 -0.000067 11 C -0.004290 0.003535 0.000431 -0.000085 0.000025 12 H 0.006441 -0.008093 -0.000157 0.000017 -0.000012 13 H -0.000056 0.001191 -0.000142 0.000012 -0.000010 14 H -0.003917 0.003564 0.000289 0.000060 0.000033 15 C -0.015821 -0.004615 -0.000040 -0.000131 0.000017 16 H -0.001719 0.002142 0.000022 0.000049 -0.000004 17 H 0.002608 -0.006883 0.000004 -0.000048 0.000003 18 H 0.001534 -0.001071 -0.000003 -0.000006 0.000001 19 O 0.456656 -0.170616 -0.000176 0.000050 -0.000013 20 O -0.170616 0.883957 0.000245 0.000034 -0.000004 21 O -0.000176 0.000245 0.000598 -0.000183 0.000123 22 O 0.000050 0.000034 -0.000183 -0.000114 -0.000013 23 H -0.000013 -0.000004 0.000123 -0.000013 -0.000024 Mulliken charges and spin densities: 1 2 1 H 0.334402 0.000087 2 C -1.363465 0.005258 3 H 0.321631 -0.000047 4 H 0.189621 0.002067 5 C 2.077516 -0.004692 6 C -0.653653 0.009016 7 H 0.366643 -0.002788 8 H 0.280001 -0.002010 9 C 0.614445 -0.000807 10 H 0.275279 -0.000053 11 C -1.022949 0.007280 12 H 0.349130 -0.002487 13 H 0.251828 -0.005391 14 H 0.187099 -0.000288 15 C -1.528141 -0.001122 16 H 0.255681 0.000115 17 H 0.256961 -0.004041 18 H 0.271703 -0.000342 19 O -0.328538 0.285368 20 O -0.433859 0.714059 21 O -0.538234 0.000830 22 O -0.324934 0.000031 23 H 0.161834 -0.000043 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.517811 0.007365 5 C 2.077516 -0.004692 6 C -0.007009 0.004218 9 C 0.889724 -0.000859 11 C -0.234893 -0.000886 15 C -0.743796 -0.005390 19 O -0.328538 0.285368 20 O -0.433859 0.714059 21 O -0.538234 0.000830 22 O -0.163100 -0.000012 Electronic spatial extent (au): = 1734.7541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9573 Y= -2.2322 Z= 1.9531 Tot= 3.1166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3708 YY= -62.1991 ZZ= -61.1373 XY= 4.2079 XZ= 3.6214 YZ= -0.0924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8649 YY= -0.9633 ZZ= 0.0985 XY= 4.2079 XZ= 3.6214 YZ= -0.0924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.9932 YYY= -0.4579 ZZZ= -2.2179 XYY= 9.4704 XXY= -21.7008 XXZ= 15.1875 XZZ= 0.4801 YZZ= 1.2002 YYZ= 1.3765 XYZ= -3.7607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1112.1377 YYYY= -564.9790 ZZZZ= -297.9753 XXXY= -64.3738 XXXZ= 37.2695 YYYX= -15.9488 YYYZ= -1.1597 ZZZX= 0.8342 ZZZY= -3.5310 XXYY= -311.8878 XXZZ= -271.1569 YYZZ= -144.9799 XXYZ= -7.9354 YYXZ= 0.7884 ZZXY= -4.0799 N-N= 5.971618176007D+02 E-N=-2.452098211901D+03 KE= 5.337111305844D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.53749 -0.19179 -0.17929 2 C(13) -0.00105 -1.18421 -0.42256 -0.39501 3 H(1) -0.00046 -2.06428 -0.73659 -0.68857 4 H(1) -0.00005 -0.22312 -0.07961 -0.07443 5 C(13) -0.00906 -10.18312 -3.63359 -3.39672 6 C(13) 0.00283 3.18702 1.13721 1.06307 7 H(1) -0.00019 -0.83141 -0.29667 -0.27733 8 H(1) -0.00035 -1.56563 -0.55866 -0.52224 9 C(13) -0.00035 -0.39384 -0.14053 -0.13137 10 H(1) 0.00011 0.49006 0.17487 0.16347 11 C(13) -0.00039 -0.43677 -0.15585 -0.14569 12 H(1) -0.00005 -0.22103 -0.07887 -0.07373 13 H(1) 0.00015 0.65180 0.23258 0.21742 14 H(1) -0.00009 -0.41560 -0.14830 -0.13863 15 C(13) 0.00217 2.43743 0.86974 0.81304 16 H(1) -0.00042 -1.88616 -0.67303 -0.62916 17 H(1) -0.00007 -0.33064 -0.11798 -0.11029 18 H(1) -0.00023 -1.03504 -0.36933 -0.34525 19 O(17) 0.03999 -24.23929 -8.64918 -8.08536 20 O(17) 0.03898 -23.62661 -8.43056 -7.88099 21 O(17) 0.00037 -0.22531 -0.08040 -0.07515 22 O(17) -0.00001 0.00572 0.00204 0.00191 23 H(1) -0.00001 -0.02491 -0.00889 -0.00831 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002188 -0.000885 0.003073 2 Atom -0.002678 0.003959 -0.001281 3 Atom -0.001402 0.002507 -0.001104 4 Atom -0.004171 0.003296 0.000875 5 Atom -0.002844 0.009166 -0.006322 6 Atom 0.009374 -0.007466 -0.001908 7 Atom 0.006173 -0.002715 -0.003458 8 Atom 0.000708 0.002213 -0.002920 9 Atom 0.005603 -0.002474 -0.003129 10 Atom 0.002861 -0.001666 -0.001195 11 Atom 0.005671 -0.003754 -0.001917 12 Atom 0.005767 -0.003822 -0.001945 13 Atom 0.006854 -0.002924 -0.003930 14 Atom 0.002669 -0.001503 -0.001166 15 Atom -0.009954 0.008094 0.001860 16 Atom -0.003080 0.005721 -0.002641 17 Atom -0.008093 0.009106 -0.001013 18 Atom -0.002625 0.007951 -0.005326 19 Atom 1.161870 -0.325931 -0.835939 20 Atom 2.171060 -0.682978 -1.488082 21 Atom 0.004287 -0.001924 -0.002363 22 Atom 0.001339 -0.000562 -0.000777 23 Atom 0.000926 -0.000329 -0.000598 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002687 0.004074 -0.005353 2 Atom -0.002933 0.002810 -0.005757 3 Atom -0.001904 0.001114 -0.002538 4 Atom 0.000549 -0.000386 -0.006200 5 Atom -0.007788 0.000454 -0.001429 6 Atom -0.005674 -0.014402 -0.001310 7 Atom -0.009063 -0.006504 0.002946 8 Atom -0.004349 -0.001273 0.000934 9 Atom -0.002532 0.001367 -0.000560 10 Atom -0.002026 0.002352 -0.000903 11 Atom 0.002920 0.001958 -0.000444 12 Atom 0.006021 0.007508 0.002698 13 Atom 0.003560 0.000187 -0.000369 14 Atom 0.001255 0.001572 0.000335 15 Atom 0.003871 0.007830 0.010991 16 Atom -0.001244 0.000179 0.001538 17 Atom 0.000265 0.000278 0.008424 18 Atom 0.006041 0.000487 0.001018 19 Atom 0.915027 0.172984 0.110660 20 Atom 1.738922 0.330933 0.177197 21 Atom -0.000458 0.000535 0.000139 22 Atom -0.001137 0.000020 -0.000077 23 Atom -0.000656 0.000123 -0.000062 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.482 -0.886 -0.828 -0.3008 0.7022 0.6453 1 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 0.8650 0.4858 -0.1254 Bcc 0.0089 4.770 1.702 1.591 0.4016 -0.5204 0.7536 Baa -0.0054 -0.723 -0.258 -0.241 -0.4565 0.3583 0.8144 2 C(13) Bbb -0.0036 -0.488 -0.174 -0.163 0.8288 0.5040 0.2429 Bcc 0.0090 1.211 0.432 0.404 -0.3234 0.7859 -0.5271 Baa -0.0025 -1.313 -0.469 -0.438 -0.3757 0.3033 0.8757 3 H(1) Bbb -0.0022 -1.153 -0.411 -0.385 0.8607 0.4645 0.2084 Bcc 0.0046 2.466 0.880 0.823 -0.3436 0.8320 -0.4356 Baa -0.0043 -2.279 -0.813 -0.760 0.6153 -0.5258 -0.5873 4 H(1) Bbb -0.0042 -2.223 -0.793 -0.742 0.7865 0.3594 0.5022 Bcc 0.0084 4.502 1.606 1.502 0.0530 0.7710 -0.6347 Baa -0.0068 -0.913 -0.326 -0.305 0.7531 0.4130 0.5122 5 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 -0.4899 -0.1676 0.8555 Bcc 0.0131 1.759 0.628 0.587 -0.4392 0.8952 -0.0761 Baa -0.0145 -1.948 -0.695 -0.650 0.5242 0.5437 0.6554 6 C(13) Bbb -0.0053 -0.707 -0.252 -0.236 -0.1982 0.8264 -0.5271 Bcc 0.0198 2.655 0.947 0.886 0.8282 -0.1464 -0.5410 Baa -0.0087 -4.633 -1.653 -1.545 0.5914 0.7408 0.3185 7 H(1) Bbb -0.0059 -3.158 -1.127 -1.054 0.1180 -0.4702 0.8746 Bcc 0.0146 7.791 2.780 2.599 0.7977 -0.4796 -0.3655 Baa -0.0035 -1.841 -0.657 -0.614 0.5382 0.2823 0.7942 8 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.5482 0.5984 -0.5842 Bcc 0.0061 3.273 1.168 1.092 -0.6402 0.7498 0.1673 Baa -0.0035 -0.463 -0.165 -0.155 0.0272 0.5484 0.8358 9 C(13) Bbb -0.0031 -0.416 -0.149 -0.139 0.3126 0.7895 -0.5282 Bcc 0.0066 0.879 0.314 0.293 0.9495 -0.2756 0.1499 Baa -0.0024 -1.302 -0.465 -0.434 0.3482 0.9371 0.0222 10 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 -0.3750 0.1176 0.9195 Bcc 0.0047 2.513 0.897 0.838 0.8591 -0.3285 0.3924 Baa -0.0049 -0.661 -0.236 -0.220 -0.3071 0.8921 0.3315 11 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 -0.0935 -0.3750 0.9223 Bcc 0.0069 0.920 0.328 0.307 0.9471 0.2523 0.1986 Baa -0.0072 -3.862 -1.378 -1.288 -0.5859 0.6297 0.5100 12 H(1) Bbb -0.0057 -3.029 -1.081 -1.010 -0.1110 -0.6858 0.7192 Bcc 0.0129 6.891 2.459 2.299 0.8027 0.3648 0.4718 Baa -0.0044 -2.360 -0.842 -0.787 -0.2412 0.7304 0.6390 13 H(1) Bbb -0.0036 -1.916 -0.684 -0.639 0.1938 -0.6089 0.7692 Bcc 0.0080 4.276 1.526 1.426 0.9509 0.3094 0.0054 Baa -0.0019 -1.013 -0.361 -0.338 -0.3724 0.8267 0.4218 14 H(1) Bbb -0.0017 -0.888 -0.317 -0.296 -0.1613 -0.5052 0.8478 Bcc 0.0036 1.901 0.678 0.634 0.9139 0.2477 0.3215 Baa -0.0140 -1.877 -0.670 -0.626 0.8655 0.0932 -0.4922 15 C(13) Bbb -0.0046 -0.617 -0.220 -0.206 -0.4226 0.6636 -0.6173 Bcc 0.0186 2.494 0.890 0.832 0.2691 0.7422 0.6137 Baa -0.0035 -1.866 -0.666 -0.622 0.8234 0.1997 -0.5311 16 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 0.5527 -0.0704 0.8304 Bcc 0.0061 3.281 1.171 1.094 -0.1285 0.9773 0.1684 Baa -0.0081 -4.324 -1.543 -1.442 0.9987 0.0091 -0.0500 17 H(1) Bbb -0.0058 -3.081 -1.100 -1.028 0.0479 -0.4927 0.8689 Bcc 0.0139 7.405 2.642 2.470 0.0167 0.8701 0.4925 Baa -0.0054 -2.889 -1.031 -0.964 -0.3994 0.1112 0.9100 18 H(1) Bbb -0.0054 -2.857 -1.020 -0.953 0.8189 -0.4030 0.4087 Bcc 0.0108 5.747 2.051 1.917 0.4122 0.9084 0.0699 Baa -0.8595 62.194 22.192 20.746 0.0358 -0.2614 0.9646 19 O(17) Bbb -0.7547 54.607 19.485 18.215 -0.4354 0.8647 0.2505 Bcc 1.6142 -116.801 -41.677 -38.961 0.8995 0.4290 0.0829 Baa -1.5322 110.869 39.561 36.982 0.1831 -0.5456 0.8178 20 O(17) Bbb -1.4925 107.995 38.535 36.023 -0.3939 0.7215 0.5695 Bcc 3.0247 -218.864 -78.096 -73.005 0.9007 0.4264 0.0828 Baa -0.0025 0.178 0.064 0.060 -0.0965 -0.3235 0.9413 21 O(17) Bbb -0.0019 0.137 0.049 0.046 0.0415 0.9436 0.3285 Bcc 0.0044 -0.316 -0.113 -0.105 0.9945 -0.0708 0.0776 Baa -0.0011 0.080 0.029 0.027 0.4132 0.8918 0.1840 22 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.0952 -0.1587 0.9827 Bcc 0.0019 -0.135 -0.048 -0.045 0.9056 -0.4236 0.0193 Baa -0.0006 -0.330 -0.118 -0.110 0.2363 0.6853 0.6889 23 H(1) Bbb -0.0006 -0.320 -0.114 -0.107 -0.3218 -0.6137 0.7209 Bcc 0.0012 0.649 0.232 0.217 0.9168 -0.3921 0.0755 --------------------------------------------------------------------------------- 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 -0.001336930 -0.001582559 -0.002980044 2 6 0.000340496 0.000040952 -0.001023271 3 1 -0.001659809 0.003450078 -0.000625559 4 1 0.003365035 0.000831953 -0.001812446 5 6 -0.002082330 0.005170656 0.000134024 6 6 -0.000527865 0.000201721 0.001169615 7 1 0.000105709 -0.001381007 0.003039791 8 1 -0.001406969 0.002994419 0.001162855 9 6 0.004095352 0.000035372 -0.003031155 10 1 -0.000865680 0.001236691 -0.002717653 11 6 -0.000406588 -0.001444375 0.000015263 12 1 0.002771410 -0.001412610 -0.001779601 13 1 -0.000077031 -0.002345590 0.002947314 14 1 -0.003048153 -0.001970793 -0.001968504 15 6 0.000893921 0.000289054 0.000859537 16 1 -0.000798271 0.003685432 0.000726573 17 1 0.000692208 -0.001074879 0.003465513 18 1 0.003712104 0.000523464 -0.000975399 19 8 0.000231177 0.003007789 -0.017402059 20 8 0.004489025 -0.011958516 0.017093489 21 8 -0.003432800 -0.015153938 0.003650582 22 8 0.005583986 0.017207397 0.005294706 23 1 -0.010637998 -0.000350711 -0.005243570 ------------------------------------------------------------------- Cartesian Forces: Max 0.017402059 RMS 0.005030384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021273900 RMS 0.003750971 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 --- 0.00262 0.00265 0.00320 0.00377 0.00392 Eigenvalues --- 0.00407 0.00475 0.01136 0.02967 0.03811 Eigenvalues --- 0.03829 0.04679 0.04965 0.05499 0.05579 Eigenvalues --- 0.05626 0.05677 0.05691 0.05712 0.06007 Eigenvalues --- 0.06907 0.07955 0.09204 0.12828 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16812 0.16971 0.19236 0.22052 0.25000 Eigenvalues --- 0.25000 0.28690 0.28709 0.29479 0.29581 Eigenvalues --- 0.29690 0.31994 0.33957 0.34104 0.34165 Eigenvalues --- 0.34192 0.34192 0.34202 0.34206 0.34240 Eigenvalues --- 0.34244 0.34326 0.34423 0.34430 0.36717 Eigenvalues --- 0.39312 0.52591 0.61994 RFO step: Lambda=-4.24847754D-03 EMin= 2.62325399D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04544997 RMS(Int)= 0.00075277 Iteration 2 RMS(Cart)= 0.00078254 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06783 -0.00351 0.00000 -0.01009 -0.01009 2.05774 R2 2.07007 -0.00381 0.00000 -0.01101 -0.01101 2.05906 R3 2.06920 -0.00387 0.00000 -0.01115 -0.01115 2.05806 R4 2.88808 -0.00698 0.00000 -0.02327 -0.02327 2.86481 R5 2.90615 -0.00843 0.00000 -0.02894 -0.02894 2.87721 R6 2.89015 -0.00696 0.00000 -0.02326 -0.02326 2.86689 R7 2.84154 -0.01004 0.00000 -0.03098 -0.03098 2.81057 R8 2.07155 -0.00331 0.00000 -0.00958 -0.00958 2.06198 R9 2.07052 -0.00348 0.00000 -0.01007 -0.01007 2.06045 R10 2.90654 -0.00769 0.00000 -0.02641 -0.02641 2.88013 R11 2.07402 -0.00305 0.00000 -0.00886 -0.00886 2.06516 R12 2.88586 -0.00711 0.00000 -0.02362 -0.02362 2.86224 R13 2.72499 -0.00936 0.00000 -0.02356 -0.02356 2.70143 R14 2.06610 -0.00352 0.00000 -0.01010 -0.01010 2.05600 R15 2.06985 -0.00368 0.00000 -0.01062 -0.01062 2.05922 R16 2.06926 -0.00410 0.00000 -0.01183 -0.01183 2.05743 R17 2.07008 -0.00378 0.00000 -0.01092 -0.01092 2.05915 R18 2.06623 -0.00362 0.00000 -0.01040 -0.01040 2.05582 R19 2.06990 -0.00383 0.00000 -0.01106 -0.01106 2.05885 R20 2.49396 -0.02127 0.00000 -0.03408 -0.03408 2.45988 R21 2.76275 -0.01757 0.00000 -0.04730 -0.04730 2.71545 R22 1.84037 -0.01185 0.00000 -0.02236 -0.02236 1.81801 A1 1.88954 0.00078 0.00000 0.00356 0.00353 1.89307 A2 1.88527 0.00084 0.00000 0.00549 0.00549 1.89076 A3 1.95170 -0.00108 0.00000 -0.00698 -0.00699 1.94471 A4 1.89176 0.00068 0.00000 0.00500 0.00500 1.89676 A5 1.91515 -0.00070 0.00000 -0.00444 -0.00445 1.91070 A6 1.92891 -0.00044 0.00000 -0.00202 -0.00203 1.92688 A7 1.99810 -0.00069 0.00000 -0.00676 -0.00676 1.99134 A8 1.94925 0.00053 0.00000 0.00402 0.00400 1.95325 A9 1.78575 0.00019 0.00000 0.00262 0.00259 1.78834 A10 1.93217 -0.00003 0.00000 -0.00134 -0.00133 1.93084 A11 1.91210 -0.00008 0.00000 -0.00216 -0.00216 1.90994 A12 1.87722 0.00013 0.00000 0.00450 0.00448 1.88171 A13 1.89073 0.00077 0.00000 -0.00054 -0.00057 1.89015 A14 1.85948 0.00102 0.00000 0.00458 0.00460 1.86408 A15 2.06573 -0.00355 0.00000 -0.01791 -0.01793 2.04780 A16 1.86642 -0.00029 0.00000 0.00657 0.00653 1.87295 A17 1.90117 0.00125 0.00000 0.00401 0.00393 1.90510 A18 1.87080 0.00103 0.00000 0.00564 0.00564 1.87644 A19 1.93390 0.00045 0.00000 -0.00155 -0.00160 1.93230 A20 2.01133 -0.00209 0.00000 -0.01258 -0.01261 1.99872 A21 1.90443 0.00031 0.00000 0.00250 0.00253 1.90696 A22 1.92198 0.00049 0.00000 0.00001 -0.00006 1.92191 A23 1.87188 -0.00015 0.00000 0.00648 0.00647 1.87835 A24 1.81162 0.00113 0.00000 0.00712 0.00712 1.81874 A25 1.92434 -0.00076 0.00000 -0.00523 -0.00525 1.91910 A26 1.93378 -0.00084 0.00000 -0.00530 -0.00531 1.92848 A27 1.92492 -0.00030 0.00000 -0.00100 -0.00100 1.92391 A28 1.88456 0.00063 0.00000 0.00227 0.00225 1.88681 A29 1.89818 0.00059 0.00000 0.00393 0.00393 1.90211 A30 1.89710 0.00074 0.00000 0.00570 0.00570 1.90280 A31 1.91438 -0.00071 0.00000 -0.00449 -0.00450 1.90989 A32 1.93565 -0.00074 0.00000 -0.00467 -0.00467 1.93098 A33 1.92884 -0.00052 0.00000 -0.00282 -0.00282 1.92602 A34 1.89559 0.00066 0.00000 0.00337 0.00335 1.89895 A35 1.89170 0.00066 0.00000 0.00434 0.00434 1.89603 A36 1.89677 0.00071 0.00000 0.00465 0.00464 1.90142 A37 1.98074 -0.00402 0.00000 -0.01583 -0.01583 1.96491 A38 1.88068 -0.00249 0.00000 -0.00979 -0.00979 1.87088 A39 1.73928 -0.00056 0.00000 -0.00341 -0.00341 1.73587 D1 1.11951 -0.00010 0.00000 0.00192 0.00193 1.12144 D2 -2.95046 -0.00027 0.00000 -0.00211 -0.00211 -2.95257 D3 -0.94723 0.00021 0.00000 0.00621 0.00622 -0.94101 D4 -0.97747 0.00008 0.00000 0.00495 0.00495 -0.97253 D5 1.23573 -0.00008 0.00000 0.00092 0.00091 1.23665 D6 -3.04422 0.00040 0.00000 0.00924 0.00924 -3.03498 D7 -3.06275 -0.00005 0.00000 0.00284 0.00284 -3.05991 D8 -0.84954 -0.00021 0.00000 -0.00119 -0.00120 -0.85074 D9 1.15369 0.00027 0.00000 0.00712 0.00713 1.16082 D10 -2.99812 0.00052 0.00000 0.02123 0.02121 -2.97690 D11 1.28242 -0.00003 0.00000 0.01159 0.01159 1.29402 D12 -0.82427 0.00016 0.00000 0.01241 0.01243 -0.81184 D13 1.06309 0.00039 0.00000 0.02243 0.02240 1.08549 D14 -0.93956 -0.00016 0.00000 0.01279 0.01278 -0.92677 D15 -3.04625 0.00003 0.00000 0.01361 0.01362 -3.03263 D16 -1.00435 0.00030 0.00000 0.01906 0.01904 -0.98531 D17 -3.00700 -0.00025 0.00000 0.00942 0.00942 -2.99758 D18 1.16949 -0.00006 0.00000 0.01024 0.01026 1.17975 D19 -1.09107 0.00033 0.00000 0.00546 0.00547 -1.08560 D20 3.09834 0.00043 0.00000 0.00713 0.00714 3.10548 D21 0.99360 0.00037 0.00000 0.00624 0.00625 0.99985 D22 1.15749 -0.00020 0.00000 -0.00148 -0.00148 1.15601 D23 -0.93628 -0.00010 0.00000 0.00019 0.00018 -0.93610 D24 -3.04102 -0.00015 0.00000 -0.00070 -0.00070 -3.04172 D25 -3.03718 -0.00024 0.00000 -0.00212 -0.00212 -3.03930 D26 1.15223 -0.00014 0.00000 -0.00045 -0.00046 1.15177 D27 -0.95250 -0.00019 0.00000 -0.00134 -0.00135 -0.95385 D28 -3.07349 -0.00078 0.00000 -0.04354 -0.04355 -3.11704 D29 1.08301 -0.00005 0.00000 -0.03609 -0.03609 1.04692 D30 -1.01823 -0.00004 0.00000 -0.03591 -0.03591 -1.05414 D31 0.87857 0.00000 0.00000 0.02058 0.02059 0.89916 D32 -1.31830 0.00062 0.00000 0.03209 0.03207 -1.28622 D33 2.93576 0.00027 0.00000 0.02912 0.02912 2.96488 D34 3.04728 -0.00062 0.00000 0.00938 0.00938 3.05666 D35 0.85042 0.00001 0.00000 0.02089 0.02087 0.87128 D36 -1.17871 -0.00035 0.00000 0.01792 0.01791 -1.16080 D37 -1.22230 0.00022 0.00000 0.02207 0.02209 -1.20021 D38 2.86402 0.00085 0.00000 0.03357 0.03357 2.89759 D39 0.83489 0.00049 0.00000 0.03061 0.03062 0.86551 D40 1.10892 -0.00027 0.00000 -0.00134 -0.00132 1.10760 D41 -0.97637 -0.00003 0.00000 0.00258 0.00259 -0.97378 D42 -3.07770 -0.00022 0.00000 -0.00045 -0.00043 -3.07813 D43 -1.09406 0.00036 0.00000 0.01082 0.01083 -1.08323 D44 3.10383 0.00060 0.00000 0.01475 0.01474 3.11857 D45 1.00251 0.00041 0.00000 0.01172 0.01172 1.01422 D46 -3.09301 -0.00026 0.00000 -0.00030 -0.00031 -3.09332 D47 1.10488 -0.00002 0.00000 0.00362 0.00360 1.10849 D48 -0.99644 -0.00021 0.00000 0.00059 0.00058 -0.99586 D49 -1.17326 -0.00075 0.00000 -0.00379 -0.00380 -1.17706 D50 0.92256 -0.00013 0.00000 -0.00049 -0.00050 0.92207 D51 2.95696 0.00090 0.00000 0.00565 0.00566 2.96263 D52 -2.12413 0.00079 0.00000 0.08730 0.08730 -2.03683 Item Value Threshold Converged? Maximum Force 0.021274 0.000450 NO RMS Force 0.003751 0.000300 NO Maximum Displacement 0.169188 0.001800 NO RMS Displacement 0.045459 0.001200 NO Predicted change in Energy=-2.192629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.627692 -0.398559 2.189606 2 6 0 -1.126454 -1.080164 1.502310 3 1 0 -0.579734 -2.022640 1.493477 4 1 0 -2.133580 -1.264678 1.873442 5 6 0 -1.176672 -0.511799 0.097794 6 6 0 0.190094 -0.326551 -0.547034 7 1 0 0.058823 0.236587 -1.472374 8 1 0 0.547251 -1.320006 -0.819686 9 6 0 1.275678 0.336715 0.292286 10 1 0 1.368753 -0.156125 1.263231 11 6 0 1.100693 1.829403 0.480378 12 1 0 0.184593 2.029262 1.032225 13 1 0 1.030552 2.329940 -0.485011 14 1 0 1.943860 2.240672 1.032914 15 6 0 -2.089636 -1.317830 -0.806848 16 1 0 -1.705330 -2.333416 -0.897643 17 1 0 -2.138773 -0.871638 -1.797815 18 1 0 -3.094696 -1.362020 -0.388633 19 8 0 -1.807047 0.818146 0.312035 20 8 0 -1.973762 1.476953 -0.798207 21 8 0 2.532052 0.212511 -0.378283 22 8 0 2.879617 -1.181769 -0.374363 23 1 0 3.682364 -1.143104 0.154454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088910 0.000000 3 H 1.767635 1.089606 0.000000 4 H 1.765735 1.089076 1.770119 0.000000 5 C 2.165613 1.515990 2.141706 2.153004 0.000000 6 C 2.857124 2.549715 2.762795 3.483999 1.522554 7 H 3.779526 3.462292 3.782610 4.272577 2.133532 8 H 3.359374 2.872365 2.667304 3.800376 2.113498 9 C 2.786264 3.040057 3.232950 4.085040 2.602273 10 H 2.214213 2.671529 2.708042 3.723921 2.822044 11 C 3.297361 3.803960 4.323013 4.687695 3.288463 12 H 2.809565 3.407104 4.149079 4.114804 3.030378 13 H 4.165100 4.497881 5.045036 5.338100 3.645131 14 H 3.862171 4.546990 4.975588 5.442379 4.264771 15 C 3.458480 2.513249 2.840433 2.681178 1.517092 16 H 3.799485 2.768667 2.661016 3.000752 2.142117 17 H 4.290303 3.458193 3.819426 3.692240 2.156028 18 H 3.696172 2.743918 3.209952 2.459716 2.153672 19 O 2.529136 2.341697 3.312427 2.623504 1.487288 20 O 3.775776 3.542479 4.409340 3.831422 2.322350 21 O 4.117212 4.311879 4.264105 5.387065 3.808661 22 O 4.414587 4.425024 4.020323 5.494693 4.138269 23 H 4.824186 4.994538 4.553245 6.065880 4.900202 6 7 8 9 10 6 C 0.000000 7 H 1.091151 0.000000 8 H 1.090345 1.757141 0.000000 9 C 1.524097 2.145877 2.124103 0.000000 10 H 2.166873 3.058378 2.523495 1.092835 0.000000 11 C 2.555954 2.726865 3.451846 1.514633 2.151055 12 H 2.836184 3.082615 3.844306 2.145388 2.496301 13 H 2.786962 2.510233 3.696984 2.153421 3.057981 14 H 3.487487 3.721047 4.249832 2.149430 2.475567 15 C 2.499462 2.734047 2.636919 3.907807 4.194668 16 H 2.782638 3.169775 2.471275 4.175158 4.342806 17 H 2.699111 2.482641 2.893526 4.181760 4.710064 18 H 3.447773 3.697935 3.667608 4.738093 4.909706 19 O 2.457011 2.646469 3.375678 3.120154 3.455385 20 O 2.828072 2.474755 3.765494 3.612226 4.253102 21 O 2.409113 2.704528 2.546150 1.429533 2.045415 22 O 2.827498 3.342789 2.378520 2.307128 2.452829 23 H 3.654420 4.204778 3.287731 2.828604 2.748874 11 12 13 14 15 11 C 0.000000 12 H 1.087988 0.000000 13 H 1.089694 1.762968 0.000000 14 H 1.088747 1.771925 1.773752 0.000000 15 C 4.662641 4.444922 4.810964 5.684783 0.000000 16 H 5.205936 5.131195 5.422381 6.161650 1.089656 17 H 4.793738 4.671443 4.692353 5.862372 1.087895 18 H 5.342439 4.926801 5.536924 6.355096 1.089496 19 O 3.083169 2.439694 3.312517 4.075850 2.427786 20 O 3.348324 2.883404 3.138723 4.391359 2.797197 21 O 2.323881 3.286439 2.597961 2.539859 4.887290 22 O 3.600321 4.421806 3.970313 3.816959 4.989893 23 H 3.950576 4.802998 4.416227 3.904361 5.854111 16 17 18 19 20 16 H 0.000000 17 H 1.770586 0.000000 18 H 1.770039 1.772021 0.000000 19 O 3.377279 2.723395 2.627184 0.000000 20 O 3.821107 2.557798 3.079612 1.301713 0.000000 21 O 4.970602 5.000706 5.842905 4.435212 4.698671 22 O 4.756244 5.225575 5.977049 5.141559 5.550112 23 H 5.617027 6.145785 6.802309 5.831378 6.305872 21 22 23 21 O 0.000000 22 O 1.436953 0.000000 23 H 1.855995 0.962052 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 -0.638217 -0.387033 2.198832 2 6 0 -1.135311 -1.073495 1.515170 3 1 0 -0.587654 -2.015466 1.513133 4 1 0 -2.142794 -1.256638 1.886010 5 6 0 -1.184042 -0.514137 0.106990 6 6 0 0.183479 -0.331646 -0.537024 7 1 0 0.053002 0.225457 -1.466122 8 1 0 0.542006 -1.326463 -0.802824 9 6 0 1.267189 0.338026 0.299626 10 1 0 1.359334 -0.148528 1.273825 11 6 0 1.090467 1.831707 0.477951 12 1 0 0.173369 2.034170 1.027186 13 1 0 1.021240 2.326017 -0.490707 14 1 0 1.932426 2.247322 1.029077 15 6 0 -2.094898 -1.326816 -0.793821 16 1 0 -1.709465 -2.342579 -0.877587 17 1 0 -2.143030 -0.886994 -1.787680 18 1 0 -3.100521 -1.369337 -0.376789 19 8 0 -1.816032 0.816521 0.311841 20 8 0 -1.981777 1.468079 -0.802815 21 8 0 2.524658 0.210797 -0.368317 22 8 0 2.873585 -1.183085 -0.355012 23 1 0 3.675523 -1.140258 0.174711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9394441 0.8525666 0.7293385 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 604.8083686614 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 = 604.7922879612 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003253 0.000815 0.000195 Ang= 0.39 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) = -537.185010800 A.U. after 17 cycles NFock= 17 Conv=0.55D-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 -0.000388817 -0.000183327 0.000111536 2 6 0.000149579 -0.001195158 0.000632923 3 1 -0.000058977 -0.000003854 0.000337754 4 1 0.000090341 -0.000130922 0.000212401 5 6 -0.001115075 0.002776240 0.001768147 6 6 0.000675293 -0.000896006 -0.000154248 7 1 0.000457662 -0.000236261 0.000074652 8 1 -0.000276736 0.000114448 -0.000132103 9 6 0.002528251 0.002335853 -0.002368331 10 1 0.000322867 -0.000258605 0.000043277 11 6 -0.000522394 0.000470984 0.001176975 12 1 0.000654743 0.000555580 0.000007092 13 1 -0.000211567 0.000095703 0.000092273 14 1 -0.000025531 0.000237940 -0.000055147 15 6 -0.000652415 -0.000513461 0.000101248 16 1 -0.000168993 0.000081070 -0.000061153 17 1 -0.000004251 -0.000108632 -0.000084878 18 1 -0.000180564 -0.000192528 -0.000214365 19 8 -0.000608741 -0.000106984 -0.006650729 20 8 -0.000680828 -0.000456446 0.004215030 21 8 -0.002146690 -0.006186614 0.001040259 22 8 0.002303673 0.006056737 0.000238913 23 1 -0.000140828 -0.002255759 -0.000331525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006650729 RMS 0.001665948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005381283 RMS 0.001160364 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= -2.05D-03 DEPred=-2.19D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.3876D-01 Trust test= 9.35D-01 RLast= 1.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00264 0.00327 0.00377 0.00391 Eigenvalues --- 0.00406 0.00478 0.01136 0.03076 0.03834 Eigenvalues --- 0.03902 0.04733 0.05010 0.05556 0.05619 Eigenvalues --- 0.05658 0.05728 0.05731 0.05755 0.06041 Eigenvalues --- 0.06916 0.07829 0.09022 0.12704 0.15660 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16218 Eigenvalues --- 0.16708 0.16952 0.19337 0.22260 0.24141 Eigenvalues --- 0.25032 0.28679 0.28958 0.29519 0.29641 Eigenvalues --- 0.30652 0.32884 0.33962 0.34109 0.34167 Eigenvalues --- 0.34191 0.34195 0.34204 0.34227 0.34242 Eigenvalues --- 0.34302 0.34387 0.34411 0.35181 0.37340 Eigenvalues --- 0.40050 0.52387 0.59035 RFO step: Lambda=-8.81885045D-04 EMin= 2.59962005D-03 Quartic linear search produced a step of -0.04958. Iteration 1 RMS(Cart)= 0.06986347 RMS(Int)= 0.00127876 Iteration 2 RMS(Cart)= 0.00187484 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 -0.00022 0.00050 -0.00308 -0.00258 2.05516 R2 2.05906 -0.00003 0.00055 -0.00278 -0.00223 2.05683 R3 2.05806 0.00001 0.00055 -0.00270 -0.00215 2.05591 R4 2.86481 0.00176 0.00115 -0.00009 0.00107 2.86587 R5 2.87721 0.00341 0.00144 0.00413 0.00556 2.88277 R6 2.86689 0.00115 0.00115 -0.00202 -0.00087 2.86602 R7 2.81057 -0.00031 0.00154 -0.00850 -0.00696 2.80361 R8 2.06198 -0.00024 0.00047 -0.00301 -0.00254 2.05944 R9 2.06045 -0.00016 0.00050 -0.00291 -0.00241 2.05804 R10 2.88013 0.00234 0.00131 0.00121 0.00252 2.88265 R11 2.06516 0.00018 0.00044 -0.00166 -0.00122 2.06394 R12 2.86224 0.00150 0.00117 -0.00102 0.00015 2.86240 R13 2.70143 -0.00022 0.00117 -0.00630 -0.00513 2.69629 R14 2.05600 -0.00045 0.00050 -0.00370 -0.00320 2.05280 R15 2.05922 -0.00002 0.00053 -0.00267 -0.00214 2.05708 R16 2.05743 0.00004 0.00059 -0.00278 -0.00219 2.05524 R17 2.05915 -0.00013 0.00054 -0.00304 -0.00250 2.05665 R18 2.05582 0.00003 0.00052 -0.00246 -0.00194 2.05388 R19 2.05885 0.00009 0.00055 -0.00245 -0.00190 2.05695 R20 2.45988 -0.00374 0.00169 -0.01403 -0.01234 2.44754 R21 2.71545 -0.00316 0.00235 -0.01972 -0.01737 2.69807 R22 1.81801 -0.00039 0.00111 -0.00617 -0.00506 1.81295 A1 1.89307 -0.00024 -0.00018 0.00036 0.00018 1.89325 A2 1.89076 -0.00033 -0.00027 -0.00146 -0.00173 1.88903 A3 1.94471 0.00024 0.00035 -0.00033 0.00002 1.94473 A4 1.89676 -0.00032 -0.00025 -0.00065 -0.00090 1.89586 A5 1.91070 0.00042 0.00022 0.00182 0.00204 1.91274 A6 1.92688 0.00020 0.00010 0.00023 0.00033 1.92720 A7 1.99134 -0.00006 0.00034 -0.00103 -0.00077 1.99057 A8 1.95325 -0.00026 -0.00020 -0.00641 -0.00662 1.94663 A9 1.78834 0.00025 -0.00013 0.00598 0.00581 1.79415 A10 1.93084 -0.00011 0.00007 -0.00426 -0.00421 1.92663 A11 1.90994 0.00094 0.00011 0.01270 0.01279 1.92274 A12 1.88171 -0.00073 -0.00022 -0.00583 -0.00603 1.87568 A13 1.89015 -0.00090 0.00003 0.00066 0.00063 1.89078 A14 1.86408 -0.00117 -0.00023 -0.00594 -0.00614 1.85793 A15 2.04780 0.00366 0.00089 0.01317 0.01404 2.06184 A16 1.87295 0.00039 -0.00032 -0.00368 -0.00402 1.86893 A17 1.90510 -0.00109 -0.00019 -0.00016 -0.00041 1.90469 A18 1.87644 -0.00109 -0.00028 -0.00556 -0.00581 1.87063 A19 1.93230 -0.00028 0.00008 -0.00322 -0.00314 1.92917 A20 1.99872 0.00106 0.00063 0.00501 0.00562 2.00434 A21 1.90696 -0.00019 -0.00013 0.00227 0.00211 1.90907 A22 1.92191 -0.00044 0.00000 -0.00342 -0.00340 1.91851 A23 1.87835 -0.00019 -0.00032 -0.00576 -0.00608 1.87227 A24 1.81874 0.00000 -0.00035 0.00500 0.00462 1.82336 A25 1.91910 0.00089 0.00026 0.00428 0.00454 1.92363 A26 1.92848 0.00003 0.00026 -0.00111 -0.00084 1.92763 A27 1.92391 0.00012 0.00005 0.00012 0.00017 1.92408 A28 1.88681 -0.00039 -0.00011 -0.00108 -0.00119 1.88562 A29 1.90211 -0.00053 -0.00019 -0.00223 -0.00243 1.89968 A30 1.90280 -0.00015 -0.00028 -0.00006 -0.00034 1.90246 A31 1.90989 0.00010 0.00022 -0.00071 -0.00049 1.90940 A32 1.93098 0.00004 0.00023 -0.00099 -0.00076 1.93022 A33 1.92602 0.00044 0.00014 0.00217 0.00231 1.92833 A34 1.89895 -0.00014 -0.00017 -0.00057 -0.00074 1.89821 A35 1.89603 -0.00025 -0.00021 -0.00025 -0.00047 1.89556 A36 1.90142 -0.00020 -0.00023 0.00034 0.00011 1.90153 A37 1.96491 0.00513 0.00078 0.01546 0.01625 1.98116 A38 1.87088 0.00538 0.00049 0.01791 0.01839 1.88928 A39 1.73587 0.00409 0.00017 0.02324 0.02341 1.75928 D1 1.12144 0.00071 -0.00010 0.02638 0.02628 1.14772 D2 -2.95257 0.00029 0.00010 0.01418 0.01429 -2.93828 D3 -0.94101 -0.00054 -0.00031 0.00790 0.00759 -0.93342 D4 -0.97253 0.00058 -0.00025 0.02495 0.02470 -0.94783 D5 1.23665 0.00016 -0.00005 0.01275 0.01271 1.24936 D6 -3.03498 -0.00067 -0.00046 0.00647 0.00601 -3.02898 D7 -3.05991 0.00059 -0.00014 0.02447 0.02433 -3.03558 D8 -0.85074 0.00016 0.00006 0.01227 0.01234 -0.83840 D9 1.16082 -0.00066 -0.00035 0.00599 0.00564 1.16646 D10 -2.97690 -0.00058 -0.00105 0.05506 0.05400 -2.92291 D11 1.29402 0.00000 -0.00057 0.06204 0.06146 1.35547 D12 -0.81184 -0.00007 -0.00062 0.06526 0.06466 -0.74718 D13 1.08549 -0.00008 -0.00111 0.06825 0.06713 1.15262 D14 -0.92677 0.00049 -0.00063 0.07523 0.07459 -0.85219 D15 -3.03263 0.00043 -0.00068 0.07845 0.07779 -2.95484 D16 -0.98531 0.00030 -0.00094 0.07012 0.06917 -0.91614 D17 -2.99758 0.00088 -0.00047 0.07710 0.07663 -2.92095 D18 1.17975 0.00081 -0.00051 0.08032 0.07983 1.25958 D19 -1.08560 0.00003 -0.00027 0.00724 0.00697 -1.07863 D20 3.10548 0.00011 -0.00035 0.00903 0.00867 3.11415 D21 0.99985 0.00005 -0.00031 0.00782 0.00751 1.00736 D22 1.15601 -0.00035 0.00007 -0.00272 -0.00264 1.15337 D23 -0.93610 -0.00027 -0.00001 -0.00094 -0.00094 -0.93704 D24 -3.04172 -0.00033 0.00003 -0.00214 -0.00211 -3.04383 D25 -3.03930 0.00027 0.00011 0.00666 0.00676 -3.03254 D26 1.15177 0.00036 0.00002 0.00844 0.00846 1.16024 D27 -0.95385 0.00030 0.00007 0.00724 0.00730 -0.94655 D28 -3.11704 0.00059 0.00216 0.05274 0.05494 -3.06209 D29 1.04692 0.00008 0.00179 0.04463 0.04637 1.09330 D30 -1.05414 0.00011 0.00178 0.04591 0.04769 -1.00645 D31 0.89916 0.00006 -0.00102 0.02791 0.02688 0.92604 D32 -1.28622 0.00006 -0.00159 0.03126 0.02967 -1.25656 D33 2.96488 -0.00046 -0.00144 0.02031 0.01886 2.98373 D34 3.05666 0.00070 -0.00047 0.03869 0.03823 3.09489 D35 0.87128 0.00070 -0.00103 0.04204 0.04102 0.91230 D36 -1.16080 0.00018 -0.00089 0.03109 0.03021 -1.13060 D37 -1.20021 0.00001 -0.00110 0.03125 0.03016 -1.17005 D38 2.89759 0.00001 -0.00166 0.03460 0.03295 2.93054 D39 0.86551 -0.00051 -0.00152 0.02365 0.02214 0.88765 D40 1.10760 0.00008 0.00007 0.02173 0.02179 1.12938 D41 -0.97378 -0.00002 -0.00013 0.02105 0.02092 -0.95286 D42 -3.07813 0.00007 0.00002 0.02177 0.02178 -3.05635 D43 -1.08323 -0.00001 -0.00054 0.02500 0.02446 -1.05878 D44 3.11857 -0.00011 -0.00073 0.02432 0.02359 -3.14102 D45 1.01422 -0.00002 -0.00058 0.02503 0.02445 1.03867 D46 -3.09332 0.00042 0.00002 0.03059 0.03061 -3.06271 D47 1.10849 0.00032 -0.00018 0.02991 0.02974 1.13823 D48 -0.99586 0.00041 -0.00003 0.03062 0.03060 -0.96526 D49 -1.17706 0.00053 0.00019 0.00233 0.00252 -1.17453 D50 0.92207 -0.00003 0.00002 -0.00365 -0.00362 0.91845 D51 2.96263 -0.00062 -0.00028 -0.00769 -0.00798 2.95465 D52 -2.03683 0.00018 -0.00433 0.05717 0.05284 -1.98399 Item Value Threshold Converged? Maximum Force 0.005381 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.224729 0.001800 NO RMS Displacement 0.069889 0.001200 NO Predicted change in Energy=-4.740826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.689392 -0.289360 2.180808 2 6 0 -1.146187 -1.010436 1.506910 3 1 0 -0.565662 -1.930481 1.541233 4 1 0 -2.151996 -1.220702 1.864329 5 6 0 -1.188696 -0.488764 0.083537 6 6 0 0.185628 -0.304553 -0.552417 7 1 0 0.064819 0.273497 -1.468358 8 1 0 0.526480 -1.297192 -0.843200 9 6 0 1.290830 0.321911 0.291983 10 1 0 1.399207 -0.212229 1.238462 11 6 0 1.129502 1.805387 0.552049 12 1 0 0.241368 1.987165 1.150557 13 1 0 1.020145 2.346249 -0.386286 14 1 0 1.996424 2.190636 1.083907 15 6 0 -2.068185 -1.352585 -0.799911 16 1 0 -1.659407 -2.360352 -0.842087 17 1 0 -2.109858 -0.949806 -1.808531 18 1 0 -3.078383 -1.404084 -0.397845 19 8 0 -1.862396 0.824376 0.234796 20 8 0 -2.092684 1.419812 -0.892110 21 8 0 2.533992 0.214352 -0.399959 22 8 0 2.890724 -1.166533 -0.466260 23 1 0 3.674681 -1.176419 0.086650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087544 0.000000 3 H 1.765685 1.088425 0.000000 4 H 1.762602 1.087940 1.767663 0.000000 5 C 2.165090 1.516555 2.142802 2.152882 0.000000 6 C 2.869915 2.552025 2.755259 3.484893 1.525496 7 H 3.768562 3.459370 3.783208 4.272435 2.135584 8 H 3.411553 2.898803 2.698027 3.809304 2.110505 9 C 2.804031 3.031542 3.174974 4.087172 2.617001 10 H 2.292643 2.681088 2.627694 3.744299 2.847379 11 C 3.217017 3.744246 4.220045 4.652690 3.294947 12 H 2.666514 3.322335 4.018939 4.065473 3.051858 13 H 4.056960 4.420918 4.951821 5.277394 3.624501 14 H 3.816697 4.505752 4.874119 5.427308 4.280761 15 C 3.451985 2.507702 2.841213 2.668818 1.516630 16 H 3.790493 2.757436 2.657307 2.977606 2.140372 17 H 4.285876 3.453185 3.816697 3.683077 2.154302 18 H 3.687728 2.741611 3.217279 2.451378 2.154172 19 O 2.530476 2.344732 3.313236 2.630891 1.483606 20 O 3.785937 3.543622 4.413323 3.817563 2.326315 21 O 4.159842 4.322033 4.239857 5.398598 3.819234 22 O 4.538021 4.496044 4.069429 5.555502 4.171728 23 H 4.921128 5.028464 4.545869 6.091984 4.911753 6 7 8 9 10 6 C 0.000000 7 H 1.089809 0.000000 8 H 1.089068 1.752432 0.000000 9 C 1.525431 2.145751 2.119992 0.000000 10 H 2.165305 3.056697 2.504419 1.092187 0.000000 11 C 2.561755 2.749961 3.454903 1.514715 2.148180 12 H 2.855731 3.134732 3.852708 2.147461 2.487097 13 H 2.784020 2.525832 3.705015 2.152036 3.054390 14 H 3.490345 3.731029 4.247285 2.148753 2.480789 15 C 2.497859 2.764177 2.595618 3.908855 4.180692 16 H 2.777476 3.209725 2.430723 4.145425 4.277644 17 H 2.695075 2.518215 2.828925 4.194532 4.705499 18 H 3.447699 3.720215 3.633842 4.748151 4.913943 19 O 2.467506 2.630277 3.371922 3.193520 3.566504 20 O 2.877417 2.510163 3.774192 3.749083 4.404111 21 O 2.409838 2.691057 2.551731 1.426816 2.038168 22 O 2.840418 3.326203 2.397666 2.313020 2.457925 23 H 3.652677 4.189440 3.284870 2.823101 2.726557 11 12 13 14 15 11 C 0.000000 12 H 1.086295 0.000000 13 H 1.088560 1.759921 0.000000 14 H 1.087586 1.768068 1.771667 0.000000 15 C 4.693164 4.504697 4.836346 5.711763 0.000000 16 H 5.203366 5.146308 5.435057 6.147036 1.088335 17 H 4.863834 4.786467 4.762738 5.923692 1.086868 18 H 5.376737 4.991880 5.555454 6.393064 1.088489 19 O 3.164567 2.572260 3.318265 4.180687 2.419117 20 O 3.552006 3.153122 3.286920 4.606475 2.774038 21 O 2.326006 3.286805 2.614747 2.529138 4.878041 22 O 3.601550 4.424816 3.980590 3.804389 4.973602 23 H 3.947873 4.788298 4.436149 3.892060 5.813564 16 17 18 19 20 16 H 0.000000 17 H 1.768208 0.000000 18 H 1.767850 1.770436 0.000000 19 O 3.367993 2.717378 2.616275 0.000000 20 O 3.805243 2.540712 3.031549 1.295181 0.000000 21 O 4.940564 4.990459 5.841070 4.483667 4.806399 22 O 4.719125 5.182130 5.974224 5.200706 5.630709 23 H 5.542269 6.091301 6.774248 5.889342 6.400069 21 22 23 21 O 0.000000 22 O 1.427759 0.000000 23 H 1.863385 0.959372 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 -0.678756 -0.196551 2.221437 2 6 0 -1.133190 -0.949013 1.581093 3 1 0 -0.547775 -1.863645 1.654618 4 1 0 -2.137122 -1.148472 1.949808 5 6 0 -1.181459 -0.490904 0.136189 6 6 0 0.190527 -0.327871 -0.510506 7 1 0 0.064743 0.208555 -1.450777 8 1 0 0.535965 -1.330611 -0.758001 9 6 0 1.294216 0.340937 0.302824 10 1 0 1.407405 -0.150339 1.271694 11 6 0 1.125660 1.833596 0.497551 12 1 0 0.237856 2.037040 1.089542 13 1 0 1.011474 2.331941 -0.463479 14 1 0 1.991675 2.246405 1.009849 15 6 0 -2.058276 -1.397397 -0.706206 16 1 0 -1.644306 -2.403925 -0.704831 17 1 0 -2.104202 -1.039752 -1.731517 18 1 0 -3.067334 -1.436298 -0.299884 19 8 0 -1.861716 0.824146 0.230937 20 8 0 -2.097517 1.368066 -0.920602 21 8 0 2.536454 0.209341 -0.386619 22 8 0 2.900286 -1.171270 -0.392758 23 1 0 3.685456 -1.152704 0.158204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506362 0.8280315 0.7215039 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 602.9808625881 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 = 602.9647715347 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.021683 -0.001826 -0.004712 Ang= 2.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -537.185222473 A.U. after 16 cycles NFock= 16 Conv=0.90D-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 0.000524702 0.000610024 0.000680390 2 6 -0.000007759 0.000123921 0.000203895 3 1 0.000334971 -0.000607855 0.000084858 4 1 -0.000626017 -0.000200328 0.000369766 5 6 -0.000771116 0.000414223 0.000409040 6 6 0.000222376 -0.000105182 0.000468517 7 1 -0.000067929 0.000540885 -0.000877494 8 1 0.000296167 -0.000555564 -0.000492620 9 6 0.000350759 0.000172701 -0.000052353 10 1 -0.000490078 -0.000658135 0.001073024 11 6 -0.000185764 -0.000461695 -0.000701343 12 1 -0.001326760 0.000086570 0.000542776 13 1 -0.000105831 0.000649912 -0.000534561 14 1 0.000528625 0.000423725 0.000389451 15 6 -0.000105984 -0.000895182 -0.000676732 16 1 0.000058569 -0.000763326 -0.000089104 17 1 -0.000145603 0.000043927 -0.000743473 18 1 -0.000701957 0.000040411 0.000121495 19 8 0.001129553 -0.000003808 0.001866013 20 8 0.000460208 0.001024066 -0.001259879 21 8 0.000675509 -0.000520911 -0.000776223 22 8 -0.001990111 0.000788714 -0.001560560 23 1 0.001943470 -0.000147095 0.001555117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990111 RMS 0.000726093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561266 RMS 0.000703351 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= -2.12D-04 DEPred=-4.74D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00286 0.00374 0.00376 0.00396 Eigenvalues --- 0.00459 0.00487 0.01137 0.03085 0.03767 Eigenvalues --- 0.04058 0.04716 0.05037 0.05555 0.05613 Eigenvalues --- 0.05658 0.05701 0.05716 0.05755 0.06045 Eigenvalues --- 0.07505 0.07880 0.09163 0.12798 0.14418 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16314 Eigenvalues --- 0.16862 0.16897 0.19252 0.22041 0.24822 Eigenvalues --- 0.25448 0.28604 0.29264 0.29561 0.29886 Eigenvalues --- 0.30223 0.33001 0.33989 0.34135 0.34168 Eigenvalues --- 0.34189 0.34195 0.34205 0.34227 0.34242 Eigenvalues --- 0.34297 0.34374 0.34415 0.35697 0.37206 Eigenvalues --- 0.40194 0.53848 0.58605 RFO step: Lambda=-2.97565655D-04 EMin= 2.36319712D-03 Quartic linear search produced a step of -0.34376. Iteration 1 RMS(Cart)= 0.04319242 RMS(Int)= 0.00112452 Iteration 2 RMS(Cart)= 0.00127473 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 0.00105 0.00089 0.00008 0.00096 2.05612 R2 2.05683 0.00069 0.00077 -0.00032 0.00045 2.05728 R3 2.05591 0.00074 0.00074 -0.00018 0.00056 2.05647 R4 2.86587 0.00129 -0.00037 0.00345 0.00308 2.86896 R5 2.88277 0.00029 -0.00191 0.00452 0.00261 2.88538 R6 2.86602 0.00222 0.00030 0.00408 0.00438 2.87040 R7 2.80361 0.00024 0.00239 -0.00448 -0.00209 2.80152 R8 2.05944 0.00103 0.00087 0.00010 0.00097 2.06041 R9 2.05804 0.00073 0.00083 -0.00038 0.00045 2.05849 R10 2.88265 -0.00033 -0.00087 0.00101 0.00014 2.88279 R11 2.06394 0.00120 0.00042 0.00135 0.00177 2.06570 R12 2.86240 0.00075 -0.00005 0.00165 0.00160 2.86400 R13 2.69629 0.00092 0.00176 -0.00219 -0.00043 2.69586 R14 2.05280 0.00140 0.00110 0.00028 0.00138 2.05418 R15 2.05708 0.00079 0.00074 -0.00007 0.00067 2.05775 R16 2.05524 0.00076 0.00075 -0.00017 0.00059 2.05583 R17 2.05665 0.00073 0.00086 -0.00043 0.00042 2.05708 R18 2.05388 0.00071 0.00067 -0.00009 0.00058 2.05446 R19 2.05695 0.00069 0.00065 -0.00008 0.00057 2.05752 R20 2.44754 0.00149 0.00424 -0.00726 -0.00301 2.44452 R21 2.69807 -0.00063 0.00597 -0.01340 -0.00743 2.69064 R22 1.81295 0.00249 0.00174 -0.00064 0.00110 1.81405 A1 1.89325 -0.00009 -0.00006 -0.00046 -0.00053 1.89272 A2 1.88903 -0.00008 0.00060 -0.00125 -0.00066 1.88837 A3 1.94473 0.00005 -0.00001 0.00021 0.00020 1.94493 A4 1.89586 -0.00012 0.00031 -0.00115 -0.00084 1.89502 A5 1.91274 0.00003 -0.00070 0.00141 0.00071 1.91344 A6 1.92720 0.00020 -0.00011 0.00115 0.00104 1.92825 A7 1.99057 0.00047 0.00026 0.00010 0.00039 1.99096 A8 1.94663 -0.00027 0.00228 -0.00196 0.00032 1.94695 A9 1.79415 -0.00009 -0.00200 0.00197 -0.00001 1.79414 A10 1.92663 0.00013 0.00145 -0.00090 0.00055 1.92718 A11 1.92274 -0.00133 -0.00440 -0.00123 -0.00563 1.91711 A12 1.87568 0.00108 0.00207 0.00236 0.00443 1.88011 A13 1.89078 0.00066 -0.00022 -0.00267 -0.00290 1.88789 A14 1.85793 0.00102 0.00211 0.00351 0.00561 1.86355 A15 2.06184 -0.00256 -0.00483 0.00203 -0.00282 2.05902 A16 1.86893 -0.00045 0.00138 -0.00237 -0.00096 1.86797 A17 1.90469 0.00043 0.00014 -0.00449 -0.00435 1.90034 A18 1.87063 0.00105 0.00200 0.00387 0.00586 1.87649 A19 1.92917 0.00018 0.00108 -0.00402 -0.00297 1.92620 A20 2.00434 -0.00173 -0.00193 -0.00323 -0.00517 1.99916 A21 1.90907 0.00061 -0.00072 0.00411 0.00341 1.91247 A22 1.91851 0.00052 0.00117 -0.00242 -0.00128 1.91723 A23 1.87227 -0.00002 0.00209 0.00093 0.00302 1.87529 A24 1.82336 0.00056 -0.00159 0.00555 0.00398 1.82735 A25 1.92363 -0.00039 -0.00156 0.00137 -0.00019 1.92344 A26 1.92763 0.00041 0.00029 0.00098 0.00126 1.92890 A27 1.92408 0.00027 -0.00006 0.00151 0.00145 1.92554 A28 1.88562 -0.00014 0.00041 -0.00205 -0.00164 1.88398 A29 1.89968 0.00008 0.00083 -0.00131 -0.00047 1.89921 A30 1.90246 -0.00025 0.00012 -0.00062 -0.00050 1.90196 A31 1.90940 0.00027 0.00017 0.00083 0.00100 1.91040 A32 1.93022 0.00031 0.00026 0.00068 0.00094 1.93116 A33 1.92833 -0.00002 -0.00079 0.00140 0.00060 1.92894 A34 1.89821 -0.00024 0.00025 -0.00114 -0.00088 1.89732 A35 1.89556 -0.00013 0.00016 -0.00089 -0.00073 1.89483 A36 1.90153 -0.00020 -0.00004 -0.00095 -0.00099 1.90054 A37 1.98116 -0.00006 -0.00559 0.01127 0.00569 1.98685 A38 1.88928 0.00020 -0.00632 0.01344 0.00712 1.89640 A39 1.75928 0.00017 -0.00805 0.01714 0.00909 1.76838 D1 1.14772 -0.00065 -0.00903 0.00740 -0.00163 1.14609 D2 -2.93828 -0.00032 -0.00491 0.00462 -0.00029 -2.93857 D3 -0.93342 0.00077 -0.00261 0.00758 0.00497 -0.92845 D4 -0.94783 -0.00059 -0.00849 0.00692 -0.00157 -0.94940 D5 1.24936 -0.00026 -0.00437 0.00414 -0.00023 1.24913 D6 -3.02898 0.00083 -0.00207 0.00710 0.00504 -3.02394 D7 -3.03558 -0.00059 -0.00836 0.00673 -0.00163 -3.03721 D8 -0.83840 -0.00026 -0.00424 0.00395 -0.00029 -0.83869 D9 1.16646 0.00083 -0.00194 0.00691 0.00498 1.17143 D10 -2.92291 0.00038 -0.01856 -0.01004 -0.02861 -2.95151 D11 1.35547 0.00008 -0.02113 -0.00779 -0.02891 1.32656 D12 -0.74718 -0.00042 -0.02223 -0.01699 -0.03922 -0.78640 D13 1.15262 0.00027 -0.02308 -0.00673 -0.02981 1.12281 D14 -0.85219 -0.00004 -0.02564 -0.00448 -0.03012 -0.88230 D15 -2.95484 -0.00054 -0.02674 -0.01368 -0.04042 -2.99527 D16 -0.91614 -0.00032 -0.02378 -0.00832 -0.03211 -0.94825 D17 -2.92095 -0.00063 -0.02634 -0.00607 -0.03241 -2.95336 D18 1.25958 -0.00113 -0.02744 -0.01527 -0.04272 1.21686 D19 -1.07863 0.00004 -0.00240 0.01380 0.01140 -1.06723 D20 3.11415 -0.00003 -0.00298 0.01425 0.01127 3.12542 D21 1.00736 0.00003 -0.00258 0.01408 0.01150 1.01886 D22 1.15337 0.00055 0.00091 0.01170 0.01261 1.16598 D23 -0.93704 0.00048 0.00032 0.01215 0.01248 -0.92456 D24 -3.04383 0.00054 0.00072 0.01198 0.01270 -3.03112 D25 -3.03254 -0.00032 -0.00232 0.01113 0.00881 -3.02373 D26 1.16024 -0.00039 -0.00291 0.01158 0.00867 1.16891 D27 -0.94655 -0.00033 -0.00251 0.01141 0.00890 -0.93765 D28 -3.06209 -0.00069 -0.01889 -0.07353 -0.09243 3.12866 D29 1.09330 -0.00053 -0.01594 -0.07417 -0.09010 1.00320 D30 -1.00645 -0.00058 -0.01639 -0.07380 -0.09019 -1.09664 D31 0.92604 0.00021 -0.00924 0.04926 0.04003 0.96607 D32 -1.25656 0.00071 -0.01020 0.05839 0.04818 -1.20837 D33 2.98373 0.00066 -0.00648 0.05051 0.04402 3.02776 D34 3.09489 -0.00051 -0.01314 0.04320 0.03007 3.12496 D35 0.91230 -0.00001 -0.01410 0.05233 0.03822 0.95052 D36 -1.13060 -0.00005 -0.01038 0.04444 0.03407 -1.09653 D37 -1.17005 -0.00026 -0.01037 0.04020 0.02983 -1.14022 D38 2.93054 0.00024 -0.01133 0.04933 0.03799 2.96853 D39 0.88765 0.00020 -0.00761 0.04144 0.03383 0.92147 D40 1.12938 -0.00039 -0.00749 0.00196 -0.00553 1.12386 D41 -0.95286 -0.00024 -0.00719 0.00302 -0.00416 -0.95703 D42 -3.05635 -0.00037 -0.00749 0.00218 -0.00531 -3.06166 D43 -1.05878 0.00027 -0.00841 0.01187 0.00346 -1.05532 D44 -3.14102 0.00042 -0.00811 0.01293 0.00482 -3.13621 D45 1.03867 0.00029 -0.00840 0.01208 0.00368 1.04235 D46 -3.06271 -0.00024 -0.01052 0.00901 -0.00152 -3.06423 D47 1.13823 -0.00008 -0.01022 0.01007 -0.00016 1.13807 D48 -0.96526 -0.00022 -0.01052 0.00922 -0.00130 -0.96656 D49 -1.17453 -0.00060 -0.00087 0.00178 0.00092 -1.17362 D50 0.91845 -0.00005 0.00124 -0.00019 0.00105 0.91950 D51 2.95465 0.00080 0.00274 0.00012 0.00286 2.95751 D52 -1.98399 0.00030 -0.01816 0.07289 0.05473 -1.92926 Item Value Threshold Converged? Maximum Force 0.002561 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.277299 0.001800 NO RMS Displacement 0.043135 0.001200 NO Predicted change in Energy=-2.289571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.682141 -0.309997 2.187610 2 6 0 -1.153693 -1.020950 1.512299 3 1 0 -0.592145 -1.952984 1.546437 4 1 0 -2.163547 -1.211324 1.870367 5 6 0 -1.185199 -0.496296 0.087996 6 6 0 0.193868 -0.337144 -0.547765 7 1 0 0.077185 0.219472 -1.478014 8 1 0 0.534195 -1.336877 -0.814789 9 6 0 1.293973 0.315588 0.283425 10 1 0 1.419859 -0.214424 1.231136 11 6 0 1.092364 1.794912 0.543961 12 1 0 0.202641 1.951830 1.148436 13 1 0 0.960274 2.333015 -0.393444 14 1 0 1.951079 2.206417 1.070069 15 6 0 -2.082999 -1.342085 -0.798460 16 1 0 -1.702044 -2.361214 -0.833248 17 1 0 -2.107625 -0.944288 -1.809944 18 1 0 -3.097437 -1.364482 -0.403642 19 8 0 -1.824883 0.832254 0.241529 20 8 0 -1.945943 1.485611 -0.868350 21 8 0 2.533534 0.237263 -0.418368 22 8 0 2.929538 -1.128384 -0.492326 23 1 0 3.690099 -1.136024 0.093338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088054 0.000000 3 H 1.765958 1.088664 0.000000 4 H 1.762838 1.088237 1.767567 0.000000 5 C 2.167061 1.518187 2.144924 2.155290 0.000000 6 C 2.872352 2.554873 2.759426 3.488403 1.526876 7 H 3.780703 3.463478 3.783500 4.275478 2.135024 8 H 3.398287 2.892077 2.687678 3.808364 2.116108 9 C 2.814659 3.047546 3.209214 4.099303 2.616036 10 H 2.311359 2.711588 2.677716 3.774019 2.858768 11 C 3.206414 3.729816 4.229568 4.625771 3.262642 12 H 2.641701 3.287774 4.004705 4.015666 3.007317 13 H 4.042880 4.398840 4.954082 5.238839 3.583273 14 H 3.809867 4.500120 4.898523 5.408473 4.255040 15 C 3.456042 2.511243 2.845063 2.673242 1.518950 16 H 3.791211 2.756554 2.657335 2.974015 2.143302 17 H 4.291243 3.457334 3.818303 3.690409 2.157254 18 H 3.695968 2.750815 3.228874 2.463072 2.156874 19 O 2.529393 2.345147 3.313604 2.635150 1.482502 20 O 3.763017 3.546547 4.414510 3.849854 2.328365 21 O 4.175067 4.348128 4.292727 5.422110 3.824068 22 O 4.571219 4.550038 4.151960 5.615043 4.203258 23 H 4.917803 5.048665 4.595273 6.117898 4.917095 6 7 8 9 10 6 C 0.000000 7 H 1.090321 0.000000 8 H 1.089308 1.752413 0.000000 9 C 1.525505 2.143007 2.124612 0.000000 10 H 2.163932 3.054593 2.496019 1.093123 0.000000 11 C 2.558285 2.756988 3.459170 1.515561 2.148696 12 H 2.848961 3.148817 3.844448 2.148614 2.486186 13 H 2.782255 2.534404 3.718493 2.153954 3.056129 14 H 3.489252 3.735259 4.256194 2.150775 2.483669 15 C 2.501376 2.750755 2.617250 3.914370 4.202487 16 H 2.787983 3.200207 2.459751 4.169934 4.314705 17 H 2.694178 2.497581 2.850206 4.188120 4.714236 18 H 3.450925 3.706941 3.654935 4.751755 4.939747 19 O 2.462891 2.636322 3.374342 3.161639 3.550100 20 O 2.829135 2.463300 3.757711 3.632161 4.315853 21 O 2.412618 2.675223 2.575350 1.426590 2.040872 22 O 2.848337 3.305180 2.425927 2.315582 2.466734 23 H 3.643193 4.166493 3.290102 2.807976 2.701467 11 12 13 14 15 11 C 0.000000 12 H 1.087024 0.000000 13 H 1.088913 1.759746 0.000000 14 H 1.087896 1.768614 1.771889 0.000000 15 C 4.661092 4.456953 4.788728 5.688326 0.000000 16 H 5.194113 5.114416 5.414532 6.150706 1.088559 17 H 4.825352 4.740975 4.707355 5.890204 1.087175 18 H 5.332368 4.929238 5.489681 6.356938 1.088791 19 O 3.086828 2.487325 3.226852 4.102767 2.424036 20 O 3.364759 2.983488 3.064267 4.411781 2.831878 21 O 2.330090 3.290544 2.620677 2.536191 4.893996 22 O 3.604825 4.428972 3.983600 3.810428 5.026422 23 H 3.942293 4.776028 4.441074 3.892314 5.845206 16 17 18 19 20 16 H 0.000000 17 H 1.768081 0.000000 18 H 1.767811 1.770303 0.000000 19 O 3.371717 2.728477 2.619405 0.000000 20 O 3.854709 2.610967 3.108845 1.293585 0.000000 21 O 4.986415 4.987275 5.854369 4.448065 4.671892 22 O 4.804962 5.209897 6.032249 5.194917 5.544789 23 H 5.606681 6.105150 6.809539 5.857569 6.289896 21 22 23 21 O 0.000000 22 O 1.423826 0.000000 23 H 1.866923 0.959955 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 -0.718700 -0.244099 2.218999 2 6 0 -1.183772 -0.976977 1.562906 3 1 0 -0.623802 -1.907832 1.634539 4 1 0 -2.197700 -1.154280 1.916138 5 6 0 -1.199121 -0.500575 0.121484 6 6 0 0.186981 -0.364160 -0.504185 7 1 0 0.081126 0.160905 -1.453870 8 1 0 0.528934 -1.372625 -0.733660 9 6 0 1.278799 0.315221 0.316509 10 1 0 1.393700 -0.182676 1.282850 11 6 0 1.076229 1.802661 0.524864 12 1 0 0.180181 1.980647 1.113964 13 1 0 0.955023 2.308998 -0.431517 14 1 0 1.929688 2.230891 1.046157 15 6 0 -2.088287 -1.374947 -0.745733 16 1 0 -1.708260 -2.395009 -0.742021 17 1 0 -2.101407 -1.011428 -1.770248 18 1 0 -3.106987 -1.383125 -0.361482 19 8 0 -1.838764 0.832962 0.223198 20 8 0 -1.946920 1.448667 -0.909310 21 8 0 2.525822 0.212194 -0.368675 22 8 0 2.920888 -1.155523 -0.392275 23 1 0 3.675023 -1.144106 0.201581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9392302 0.8393626 0.7281521 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 604.1263916082 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 = 604.1101879633 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.008314 0.006089 0.004517 Ang= -1.29 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) = -537.185333276 A.U. after 16 cycles NFock= 16 Conv=0.51D-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 0.000450083 0.000413518 0.000326335 2 6 0.000016451 0.000374345 -0.000168610 3 1 0.000186117 -0.000470987 -0.000093232 4 1 -0.000538753 -0.000110908 0.000269777 5 6 0.001265219 0.000057570 -0.000228301 6 6 -0.000018571 -0.000378265 -0.000317172 7 1 0.000081636 0.000275308 -0.000385943 8 1 0.000129390 -0.000603671 -0.000148219 9 6 -0.000720573 -0.000361739 0.000867389 10 1 -0.000199092 -0.000469193 0.000848321 11 6 0.000571537 -0.000091691 -0.000407478 12 1 -0.000326656 0.000031421 0.000312450 13 1 -0.000138308 0.000395218 -0.000351309 14 1 0.000531434 0.000184381 0.000237830 15 6 -0.000030148 0.000361637 -0.000014737 16 1 0.000147140 -0.000558893 -0.000116627 17 1 -0.000052459 0.000313076 -0.000740082 18 1 -0.000463880 0.000060213 0.000240960 19 8 -0.000466425 -0.000807493 0.003331143 20 8 -0.000549144 0.000632381 -0.002877622 21 8 0.000732831 0.001559803 -0.000496808 22 8 -0.002137940 -0.001316292 -0.001511683 23 1 0.001530109 0.000510261 0.001423619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331143 RMS 0.000819783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839710 RMS 0.000537923 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 1 2 3 4 DE= -1.11D-04 DEPred=-2.29D-04 R= 4.84D-01 Trust test= 4.84D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00239 0.00291 0.00371 0.00392 0.00404 Eigenvalues --- 0.00440 0.00677 0.01139 0.03192 0.03855 Eigenvalues --- 0.04070 0.04716 0.05045 0.05554 0.05607 Eigenvalues --- 0.05640 0.05701 0.05708 0.05745 0.06063 Eigenvalues --- 0.07710 0.07824 0.09138 0.12761 0.14815 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16112 0.16764 Eigenvalues --- 0.16897 0.17098 0.20755 0.23320 0.24731 Eigenvalues --- 0.25809 0.28471 0.29036 0.29531 0.29715 Eigenvalues --- 0.30135 0.32948 0.34076 0.34129 0.34163 Eigenvalues --- 0.34188 0.34196 0.34205 0.34227 0.34242 Eigenvalues --- 0.34290 0.34381 0.34509 0.35681 0.36459 Eigenvalues --- 0.39635 0.53699 0.60114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.15102470D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64673 0.35327 Iteration 1 RMS(Cart)= 0.01469715 RMS(Int)= 0.00030014 Iteration 2 RMS(Cart)= 0.00029223 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 0.00067 -0.00034 0.00192 0.00158 2.05770 R2 2.05728 0.00050 -0.00016 0.00143 0.00127 2.05854 R3 2.05647 0.00061 -0.00020 0.00162 0.00142 2.05789 R4 2.86896 0.00025 -0.00109 0.00211 0.00102 2.86997 R5 2.88538 -0.00002 -0.00092 0.00094 0.00002 2.88540 R6 2.87040 0.00051 -0.00155 0.00338 0.00183 2.87223 R7 2.80152 0.00033 0.00074 0.00116 0.00190 2.80342 R8 2.06041 0.00046 -0.00034 0.00163 0.00128 2.06169 R9 2.05849 0.00063 -0.00016 0.00162 0.00146 2.05995 R10 2.88279 0.00058 -0.00005 0.00119 0.00114 2.88392 R11 2.06570 0.00094 -0.00062 0.00245 0.00182 2.06753 R12 2.86400 0.00039 -0.00056 0.00179 0.00123 2.86522 R13 2.69586 0.00036 0.00015 0.00144 0.00159 2.69746 R14 2.05418 0.00045 -0.00049 0.00189 0.00140 2.05558 R15 2.05775 0.00051 -0.00024 0.00153 0.00129 2.05904 R16 2.05583 0.00060 -0.00021 0.00164 0.00144 2.05726 R17 2.05708 0.00058 -0.00015 0.00156 0.00141 2.05849 R18 2.05446 0.00080 -0.00020 0.00184 0.00164 2.05610 R19 2.05752 0.00052 -0.00020 0.00146 0.00126 2.05878 R20 2.44452 0.00284 0.00106 0.00324 0.00430 2.44883 R21 2.69064 0.00061 0.00263 0.00085 0.00348 2.69412 R22 1.81405 0.00208 -0.00039 0.00352 0.00314 1.81719 A1 1.89272 0.00007 0.00019 -0.00038 -0.00019 1.89253 A2 1.88837 0.00004 0.00023 0.00026 0.00049 1.88886 A3 1.94493 -0.00010 -0.00007 -0.00003 -0.00011 1.94482 A4 1.89502 -0.00001 0.00030 -0.00044 -0.00015 1.89487 A5 1.91344 -0.00016 -0.00025 -0.00051 -0.00076 1.91269 A6 1.92825 0.00016 -0.00037 0.00108 0.00071 1.92895 A7 1.99096 -0.00068 -0.00014 -0.00096 -0.00110 1.98986 A8 1.94695 0.00065 -0.00011 0.00239 0.00227 1.94923 A9 1.79414 -0.00001 0.00000 -0.00103 -0.00102 1.79312 A10 1.92718 0.00006 -0.00020 0.00112 0.00092 1.92811 A11 1.91711 0.00074 0.00199 -0.00136 0.00063 1.91774 A12 1.88011 -0.00076 -0.00156 -0.00039 -0.00196 1.87815 A13 1.88789 0.00035 0.00102 0.00065 0.00168 1.88957 A14 1.86355 0.00003 -0.00198 0.00204 0.00005 1.86360 A15 2.05902 -0.00057 0.00099 -0.00417 -0.00317 2.05586 A16 1.86797 -0.00008 0.00034 0.00019 0.00052 1.86849 A17 1.90034 0.00018 0.00154 -0.00062 0.00092 1.90126 A18 1.87649 0.00011 -0.00207 0.00232 0.00025 1.87674 A19 1.92620 -0.00036 0.00105 -0.00121 -0.00016 1.92604 A20 1.99916 0.00111 0.00183 -0.00045 0.00138 2.00055 A21 1.91247 -0.00047 -0.00120 -0.00086 -0.00207 1.91040 A22 1.91723 -0.00019 0.00045 0.00056 0.00102 1.91825 A23 1.87529 0.00043 -0.00107 0.00328 0.00221 1.87750 A24 1.82735 -0.00055 -0.00141 -0.00102 -0.00243 1.82492 A25 1.92344 -0.00007 0.00007 -0.00087 -0.00080 1.92264 A26 1.92890 0.00029 -0.00045 0.00177 0.00132 1.93022 A27 1.92554 -0.00014 -0.00051 0.00017 -0.00034 1.92519 A28 1.88398 -0.00007 0.00058 -0.00068 -0.00010 1.88388 A29 1.89921 0.00005 0.00017 -0.00005 0.00012 1.89933 A30 1.90196 -0.00006 0.00018 -0.00038 -0.00021 1.90175 A31 1.91040 0.00019 -0.00035 0.00129 0.00094 1.91134 A32 1.93116 0.00000 -0.00033 0.00056 0.00023 1.93139 A33 1.92894 -0.00016 -0.00021 -0.00054 -0.00075 1.92818 A34 1.89732 -0.00006 0.00031 -0.00040 -0.00009 1.89723 A35 1.89483 0.00001 0.00026 -0.00022 0.00004 1.89487 A36 1.90054 0.00003 0.00035 -0.00071 -0.00036 1.90017 A37 1.98685 -0.00172 -0.00201 -0.00262 -0.00463 1.98222 A38 1.89640 -0.00148 -0.00251 -0.00195 -0.00446 1.89193 A39 1.76838 -0.00101 -0.00321 -0.00207 -0.00528 1.76309 D1 1.14609 0.00004 0.00058 -0.01078 -0.01020 1.13589 D2 -2.93857 0.00011 0.00010 -0.00803 -0.00793 -2.94650 D3 -0.92845 -0.00050 -0.00176 -0.00800 -0.00976 -0.93822 D4 -0.94940 0.00012 0.00055 -0.00995 -0.00940 -0.95879 D5 1.24913 0.00018 0.00008 -0.00720 -0.00712 1.24200 D6 -3.02394 -0.00042 -0.00178 -0.00718 -0.00896 -3.03290 D7 -3.03721 0.00013 0.00058 -0.00975 -0.00918 -3.04639 D8 -0.83869 0.00020 0.00010 -0.00700 -0.00690 -0.84559 D9 1.17143 -0.00041 -0.00176 -0.00698 -0.00874 1.16269 D10 -2.95151 0.00020 0.01011 -0.00041 0.00969 -2.94182 D11 1.32656 0.00011 0.01021 -0.00197 0.00824 1.33480 D12 -0.78640 0.00032 0.01386 -0.00385 0.01000 -0.77640 D13 1.12281 -0.00017 0.01053 -0.00381 0.00672 1.12953 D14 -0.88230 -0.00027 0.01064 -0.00537 0.00527 -0.87703 D15 -2.99527 -0.00006 0.01428 -0.00725 0.00703 -2.98824 D16 -0.94825 0.00027 0.01134 -0.00317 0.00817 -0.94008 D17 -2.95336 0.00017 0.01145 -0.00473 0.00672 -2.94664 D18 1.21686 0.00039 0.01509 -0.00661 0.00848 1.22534 D19 -1.06723 0.00008 -0.00403 0.00302 -0.00101 -1.06824 D20 3.12542 0.00003 -0.00398 0.00234 -0.00164 3.12378 D21 1.01886 0.00011 -0.00406 0.00322 -0.00084 1.01802 D22 1.16598 -0.00028 -0.00445 0.00449 0.00004 1.16601 D23 -0.92456 -0.00032 -0.00441 0.00381 -0.00059 -0.92516 D24 -3.03112 -0.00025 -0.00449 0.00469 0.00021 -3.03092 D25 -3.02373 0.00018 -0.00311 0.00325 0.00014 -3.02359 D26 1.16891 0.00014 -0.00306 0.00258 -0.00049 1.16842 D27 -0.93765 0.00021 -0.00314 0.00346 0.00031 -0.93734 D28 3.12866 0.00020 0.03265 0.01788 0.05053 -3.10400 D29 1.00320 0.00065 0.03183 0.02025 0.05208 1.05528 D30 -1.09664 0.00061 0.03186 0.01992 0.05178 -1.04486 D31 0.96607 -0.00011 -0.01414 0.00877 -0.00537 0.96069 D32 -1.20837 -0.00042 -0.01702 0.00934 -0.00768 -1.21605 D33 3.02776 -0.00009 -0.01555 0.01152 -0.00403 3.02373 D34 3.12496 0.00009 -0.01062 0.00592 -0.00471 3.12026 D35 0.95052 -0.00022 -0.01350 0.00650 -0.00701 0.94351 D36 -1.09653 0.00011 -0.01203 0.00867 -0.00336 -1.09990 D37 -1.14022 0.00015 -0.01054 0.00705 -0.00348 -1.14370 D38 2.96853 -0.00015 -0.01342 0.00763 -0.00579 2.96274 D39 0.92147 0.00017 -0.01195 0.00981 -0.00214 0.91933 D40 1.12386 0.00026 0.00195 0.00220 0.00415 1.12801 D41 -0.95703 0.00021 0.00147 0.00248 0.00395 -0.95308 D42 -3.06166 0.00019 0.00187 0.00169 0.00357 -3.05809 D43 -1.05532 0.00006 -0.00122 0.00371 0.00249 -1.05283 D44 -3.13621 0.00001 -0.00170 0.00398 0.00228 -3.13392 D45 1.04235 -0.00002 -0.00130 0.00320 0.00190 1.04425 D46 -3.06423 -0.00007 0.00054 0.00019 0.00073 -3.06351 D47 1.13807 -0.00012 0.00006 0.00047 0.00052 1.13859 D48 -0.96656 -0.00014 0.00046 -0.00032 0.00014 -0.96642 D49 -1.17362 0.00049 -0.00032 0.00475 0.00442 -1.16919 D50 0.91950 0.00005 -0.00037 0.00473 0.00436 0.92386 D51 2.95751 -0.00024 -0.00101 0.00636 0.00535 2.96286 D52 -1.92926 0.00014 -0.01933 0.03513 0.01580 -1.91346 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.109965 0.001800 NO RMS Displacement 0.014712 0.001200 NO Predicted change in Energy=-8.461988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.667082 -0.304531 2.182900 2 6 0 -1.146374 -1.015312 1.511521 3 1 0 -0.588714 -1.950489 1.544799 4 1 0 -2.155826 -1.200369 1.875740 5 6 0 -1.182109 -0.494250 0.085428 6 6 0 0.196094 -0.331799 -0.551402 7 1 0 0.080010 0.230815 -1.478911 8 1 0 0.536509 -1.330860 -0.823923 9 6 0 1.295177 0.315717 0.286295 10 1 0 1.416341 -0.218384 1.233440 11 6 0 1.099488 1.795994 0.549688 12 1 0 0.209515 1.954668 1.154672 13 1 0 0.969828 2.338005 -0.386599 14 1 0 1.960254 2.202802 1.077666 15 6 0 -2.080221 -1.342497 -0.800025 16 1 0 -1.697890 -2.361875 -0.835799 17 1 0 -2.107820 -0.944487 -1.812280 18 1 0 -3.094442 -1.366119 -0.402887 19 8 0 -1.826815 0.833077 0.238210 20 8 0 -2.004134 1.455393 -0.884529 21 8 0 2.536126 0.236938 -0.414710 22 8 0 2.921011 -1.133402 -0.495698 23 1 0 3.672029 -1.149146 0.104658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088889 0.000000 3 H 1.767057 1.089334 0.000000 4 H 1.764435 1.088987 1.768627 0.000000 5 C 2.168095 1.518725 2.145347 2.156837 0.000000 6 C 2.867442 2.554420 2.762271 3.489550 1.526887 7 H 3.775394 3.464035 3.787889 4.277959 2.136778 8 H 3.397494 2.895853 2.694608 3.814953 2.116714 9 C 2.798621 3.038748 3.204461 4.090754 2.614066 10 H 2.291189 2.698135 2.667841 3.759949 2.854115 11 C 3.193800 3.724576 4.228050 4.618839 3.265951 12 H 2.632424 3.284289 4.004949 4.008620 3.012822 13 H 4.032964 4.396124 4.954849 5.235263 3.588218 14 H 3.796203 4.493954 4.895435 5.400056 4.258294 15 C 3.460084 2.514432 2.844723 2.680604 1.519920 16 H 3.795757 2.761759 2.658337 2.985170 2.145393 17 H 4.294967 3.460788 3.819647 3.697198 2.158924 18 H 3.702072 2.753723 3.227018 2.469942 2.157690 19 O 2.533961 2.345392 3.314862 2.631474 1.483505 20 O 3.780763 3.546998 4.416456 3.833428 2.327585 21 O 4.159483 4.340426 4.288255 5.415387 3.822308 22 O 4.553716 4.537235 4.141187 5.603791 4.193067 23 H 4.884705 5.021373 4.568379 6.091243 4.898153 6 7 8 9 10 6 C 0.000000 7 H 1.091001 0.000000 8 H 1.090079 1.753918 0.000000 9 C 1.526106 2.144712 2.125883 0.000000 10 H 2.165070 3.056863 2.498890 1.094088 0.000000 11 C 2.560474 2.757595 3.461354 1.516209 2.150729 12 H 2.852858 3.150269 3.849215 2.149163 2.486923 13 H 2.784543 2.534791 3.720159 2.155988 3.059252 14 H 3.491465 3.736326 4.257917 2.151671 2.486413 15 C 2.502985 2.757317 2.616865 3.914471 4.198162 16 H 2.790925 3.208826 2.460827 4.169777 4.309842 17 H 2.696890 2.505808 2.849317 4.191959 4.714165 18 H 3.452463 3.712839 3.655450 4.751031 4.933764 19 O 2.464261 2.635755 3.375803 3.164935 3.551636 20 O 2.854126 2.489285 3.771173 3.681732 4.357405 21 O 2.412032 2.676764 2.573697 1.427434 2.043926 22 O 2.840923 3.301376 2.415072 2.314043 2.468037 23 H 3.630509 4.161079 3.275174 2.797899 2.688604 11 12 13 14 15 11 C 0.000000 12 H 1.087766 0.000000 13 H 1.089596 1.760835 0.000000 14 H 1.088656 1.769911 1.772934 0.000000 15 C 4.667162 4.464867 4.797897 5.693884 0.000000 16 H 5.199304 5.121787 5.422856 6.154644 1.089306 17 H 4.834868 4.751626 4.720089 5.899699 1.088041 18 H 5.338108 4.936572 5.499008 6.362325 1.089459 19 O 3.096365 2.498902 3.236728 4.113724 2.423896 20 O 3.435907 3.050879 3.141877 4.486112 2.800200 21 O 2.329087 3.290390 2.620793 2.534450 4.894256 22 O 3.604462 4.428556 3.983677 3.811665 5.014844 23 H 3.935717 4.767094 4.438855 3.887477 5.826167 16 17 18 19 20 16 H 0.000000 17 H 1.769335 0.000000 18 H 1.768983 1.771323 0.000000 19 O 3.373104 2.728224 2.618080 0.000000 20 O 3.829842 2.575053 3.062953 1.295863 0.000000 21 O 4.985783 4.991513 5.854333 4.451622 4.724333 22 O 4.791561 5.201752 6.020668 5.191100 5.577644 23 H 5.584908 6.092880 6.788947 5.846736 6.323048 21 22 23 21 O 0.000000 22 O 1.425668 0.000000 23 H 1.865810 0.961614 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 -0.688967 -0.225272 2.220334 2 6 0 -1.163484 -0.962319 1.574365 3 1 0 -0.605469 -1.894977 1.647964 4 1 0 -2.175145 -1.133795 1.939100 5 6 0 -1.190357 -0.497761 0.128686 6 6 0 0.191816 -0.359270 -0.505192 7 1 0 0.081359 0.166341 -1.454831 8 1 0 0.534600 -1.367975 -0.736029 9 6 0 1.285080 0.321642 0.313425 10 1 0 1.400473 -0.174701 1.281596 11 6 0 1.086779 1.810959 0.517146 12 1 0 0.192830 1.992518 1.109706 13 1 0 0.962816 2.315624 -0.440541 14 1 0 1.943874 2.238963 1.034227 15 6 0 -2.082222 -1.380951 -0.728467 16 1 0 -1.699035 -2.400612 -0.721678 17 1 0 -2.103548 -1.023071 -1.755746 18 1 0 -3.098964 -1.389825 -0.337217 19 8 0 -1.836859 0.833983 0.225020 20 8 0 -2.007330 1.411520 -0.922435 21 8 0 2.530566 0.216446 -0.375970 22 8 0 2.916816 -1.155682 -0.400543 23 1 0 3.663961 -1.147152 0.204770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445725 0.8345180 0.7265971 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 603.6283524145 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 = 603.6121698472 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003809 -0.002417 -0.001903 Ang= 0.56 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) = -537.185414734 A.U. after 16 cycles NFock= 16 Conv=0.37D-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 0.000052886 0.000054349 0.000036914 2 6 -0.000015459 0.000094666 -0.000109528 3 1 0.000024312 -0.000095716 -0.000029571 4 1 -0.000079717 -0.000002941 -0.000000334 5 6 -0.000080786 -0.000021330 -0.000111513 6 6 -0.000125773 -0.000082364 -0.000002192 7 1 -0.000006238 0.000104558 -0.000098290 8 1 0.000019140 -0.000034934 -0.000031045 9 6 -0.000314970 0.000231634 -0.000021709 10 1 -0.000011565 -0.000082365 0.000175556 11 6 0.000077615 -0.000088089 -0.000086810 12 1 -0.000019873 0.000046759 0.000057875 13 1 -0.000050425 0.000038301 -0.000030744 14 1 0.000109076 0.000003099 0.000008012 15 6 0.000137252 -0.000060941 0.000012012 16 1 0.000045477 -0.000083134 0.000013867 17 1 0.000010135 0.000047408 -0.000015042 18 1 -0.000061269 0.000046712 0.000069710 19 8 -0.000040207 -0.000329702 0.001001508 20 8 0.000096431 0.000259810 -0.000805894 21 8 0.000094627 -0.000036169 0.000002784 22 8 -0.000253452 0.000068584 -0.000263209 23 1 0.000392784 -0.000078195 0.000227644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001508 RMS 0.000193791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809840 RMS 0.000123555 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 1 2 3 4 5 DE= -8.15D-05 DEPred=-8.46D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0034D-01 Trust test= 9.63D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00259 0.00298 0.00370 0.00384 0.00404 Eigenvalues --- 0.00496 0.00772 0.01141 0.03208 0.03859 Eigenvalues --- 0.04069 0.04721 0.05056 0.05551 0.05604 Eigenvalues --- 0.05643 0.05702 0.05713 0.05740 0.06069 Eigenvalues --- 0.07745 0.07842 0.09104 0.12740 0.15205 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.16130 0.16754 Eigenvalues --- 0.16912 0.17533 0.20559 0.23619 0.24651 Eigenvalues --- 0.25604 0.28657 0.29212 0.29579 0.29911 Eigenvalues --- 0.30406 0.33025 0.33785 0.34114 0.34173 Eigenvalues --- 0.34191 0.34196 0.34203 0.34227 0.34242 Eigenvalues --- 0.34293 0.34343 0.34522 0.34856 0.37760 Eigenvalues --- 0.40419 0.51666 0.58574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.55927173D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94057 0.04081 0.01862 Iteration 1 RMS(Cart)= 0.00458402 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00008 -0.00011 0.00058 0.00047 2.05817 R2 2.05854 0.00009 -0.00008 0.00053 0.00045 2.05899 R3 2.05789 0.00007 -0.00009 0.00052 0.00043 2.05831 R4 2.86997 -0.00011 -0.00012 -0.00005 -0.00016 2.86981 R5 2.88540 -0.00004 -0.00005 -0.00003 -0.00008 2.88532 R6 2.87223 -0.00010 -0.00019 0.00020 0.00001 2.87224 R7 2.80342 -0.00007 -0.00007 0.00013 0.00006 2.80348 R8 2.06169 0.00014 -0.00009 0.00066 0.00056 2.06226 R9 2.05995 0.00005 -0.00010 0.00045 0.00035 2.06030 R10 2.88392 0.00010 -0.00007 0.00062 0.00055 2.88448 R11 2.06753 0.00019 -0.00014 0.00097 0.00082 2.06835 R12 2.86522 -0.00002 -0.00010 0.00025 0.00014 2.86536 R13 2.69746 0.00022 -0.00009 0.00082 0.00073 2.69819 R14 2.05558 0.00006 -0.00011 0.00046 0.00035 2.05593 R15 2.05904 0.00005 -0.00009 0.00043 0.00034 2.05938 R16 2.05726 0.00009 -0.00010 0.00057 0.00047 2.05773 R17 2.05849 0.00009 -0.00009 0.00056 0.00047 2.05896 R18 2.05610 0.00003 -0.00011 0.00046 0.00035 2.05645 R19 2.05878 0.00008 -0.00009 0.00050 0.00042 2.05920 R20 2.44883 0.00081 -0.00020 0.00201 0.00181 2.45064 R21 2.69412 0.00005 -0.00007 0.00060 0.00053 2.69465 R22 1.81719 0.00045 -0.00021 0.00149 0.00128 1.81847 A1 1.89253 0.00003 0.00002 0.00015 0.00018 1.89271 A2 1.88886 0.00003 -0.00002 0.00029 0.00028 1.88914 A3 1.94482 0.00000 0.00000 0.00003 0.00003 1.94486 A4 1.89487 0.00002 0.00002 -0.00006 -0.00004 1.89483 A5 1.91269 -0.00003 0.00003 -0.00036 -0.00033 1.91236 A6 1.92895 -0.00004 -0.00006 -0.00004 -0.00010 1.92885 A7 1.98986 0.00010 0.00006 0.00017 0.00023 1.99009 A8 1.94923 -0.00006 -0.00014 0.00020 0.00006 1.94928 A9 1.79312 -0.00001 0.00006 -0.00012 -0.00005 1.79306 A10 1.92811 -0.00004 -0.00007 -0.00010 -0.00017 1.92794 A11 1.91774 -0.00007 0.00007 -0.00028 -0.00021 1.91753 A12 1.87815 0.00009 0.00003 0.00012 0.00016 1.87831 A13 1.88957 0.00001 -0.00005 0.00049 0.00045 1.89002 A14 1.86360 -0.00002 -0.00011 -0.00007 -0.00018 1.86342 A15 2.05586 0.00005 0.00024 -0.00042 -0.00018 2.05568 A16 1.86849 0.00001 -0.00001 0.00009 0.00008 1.86857 A17 1.90126 -0.00004 0.00003 -0.00008 -0.00005 1.90120 A18 1.87674 -0.00001 -0.00012 0.00002 -0.00010 1.87664 A19 1.92604 -0.00005 0.00006 0.00003 0.00009 1.92613 A20 2.00055 0.00018 0.00001 0.00118 0.00119 2.00174 A21 1.91040 0.00001 0.00006 -0.00055 -0.00049 1.90991 A22 1.91825 -0.00002 -0.00004 0.00030 0.00027 1.91852 A23 1.87750 0.00004 -0.00019 0.00044 0.00025 1.87776 A24 1.82492 -0.00016 0.00007 -0.00151 -0.00144 1.82348 A25 1.92264 0.00007 0.00005 0.00031 0.00036 1.92300 A26 1.93022 0.00003 -0.00010 0.00053 0.00043 1.93065 A27 1.92519 -0.00008 -0.00001 -0.00059 -0.00060 1.92460 A28 1.88388 -0.00004 0.00004 -0.00015 -0.00012 1.88377 A29 1.89933 0.00000 0.00000 -0.00001 -0.00001 1.89932 A30 1.90175 0.00001 0.00002 -0.00008 -0.00006 1.90169 A31 1.91134 0.00000 -0.00007 0.00030 0.00023 1.91156 A32 1.93139 -0.00004 -0.00003 -0.00016 -0.00019 1.93120 A33 1.92818 -0.00008 0.00003 -0.00068 -0.00065 1.92753 A34 1.89723 0.00003 0.00002 0.00028 0.00030 1.89753 A35 1.89487 0.00005 0.00001 0.00027 0.00028 1.89515 A36 1.90017 0.00005 0.00004 0.00001 0.00005 1.90023 A37 1.98222 -0.00058 0.00017 -0.00292 -0.00275 1.97947 A38 1.89193 0.00032 0.00013 0.00043 0.00056 1.89249 A39 1.76309 0.00015 0.00014 0.00005 0.00019 1.76329 D1 1.13589 -0.00002 0.00064 -0.00470 -0.00406 1.13182 D2 -2.94650 -0.00004 0.00048 -0.00453 -0.00406 -2.95056 D3 -0.93822 0.00003 0.00049 -0.00437 -0.00388 -0.94210 D4 -0.95879 -0.00003 0.00059 -0.00467 -0.00408 -0.96288 D5 1.24200 -0.00005 0.00043 -0.00451 -0.00408 1.23792 D6 -3.03290 0.00002 0.00044 -0.00434 -0.00391 -3.03680 D7 -3.04639 -0.00001 0.00058 -0.00434 -0.00376 -3.05015 D8 -0.84559 -0.00003 0.00042 -0.00417 -0.00376 -0.84935 D9 1.16269 0.00003 0.00043 -0.00401 -0.00358 1.15911 D10 -2.94182 0.00000 -0.00004 0.00466 0.00462 -2.93720 D11 1.33480 -0.00001 0.00005 0.00435 0.00440 1.33921 D12 -0.77640 -0.00001 0.00014 0.00466 0.00480 -0.77161 D13 1.12953 0.00003 0.00016 0.00435 0.00450 1.13403 D14 -0.87703 0.00003 0.00025 0.00404 0.00429 -0.87274 D15 -2.98824 0.00003 0.00034 0.00434 0.00468 -2.98356 D16 -0.94008 0.00000 0.00011 0.00444 0.00455 -0.93553 D17 -2.94664 -0.00001 0.00020 0.00413 0.00433 -2.94230 D18 1.22534 -0.00001 0.00029 0.00443 0.00473 1.23007 D19 -1.06824 -0.00001 -0.00015 0.00034 0.00018 -1.06805 D20 3.12378 -0.00003 -0.00011 -0.00010 -0.00021 3.12357 D21 1.01802 -0.00001 -0.00016 0.00044 0.00027 1.01829 D22 1.16601 0.00004 -0.00024 0.00064 0.00040 1.16641 D23 -0.92516 0.00002 -0.00020 0.00020 0.00000 -0.92516 D24 -3.03092 0.00004 -0.00025 0.00073 0.00049 -3.03043 D25 -3.02359 -0.00001 -0.00017 0.00031 0.00014 -3.02346 D26 1.16842 -0.00003 -0.00013 -0.00013 -0.00026 1.16816 D27 -0.93734 -0.00001 -0.00018 0.00041 0.00022 -0.93711 D28 -3.10400 -0.00005 -0.00128 -0.01387 -0.01515 -3.11915 D29 1.05528 -0.00013 -0.00142 -0.01387 -0.01528 1.04000 D30 -1.04486 -0.00009 -0.00140 -0.01365 -0.01505 -1.05991 D31 0.96069 -0.00001 -0.00043 -0.00539 -0.00581 0.95488 D32 -1.21605 -0.00007 -0.00044 -0.00672 -0.00716 -1.22322 D33 3.02373 0.00002 -0.00058 -0.00517 -0.00575 3.01798 D34 3.12026 0.00001 -0.00028 -0.00510 -0.00538 3.11487 D35 0.94351 -0.00006 -0.00030 -0.00644 -0.00674 0.93678 D36 -1.09990 0.00003 -0.00043 -0.00488 -0.00532 -1.10521 D37 -1.14370 -0.00001 -0.00035 -0.00503 -0.00538 -1.14908 D38 2.96274 -0.00007 -0.00036 -0.00636 -0.00673 2.95601 D39 0.91933 0.00002 -0.00050 -0.00481 -0.00531 0.91402 D40 1.12801 0.00005 -0.00014 0.00751 0.00737 1.13538 D41 -0.95308 0.00003 -0.00016 0.00717 0.00702 -0.94606 D42 -3.05809 0.00004 -0.00011 0.00732 0.00720 -3.05089 D43 -1.05283 0.00000 -0.00021 0.00633 0.00612 -1.04671 D44 -3.13392 -0.00002 -0.00023 0.00599 0.00576 -3.12816 D45 1.04425 0.00000 -0.00018 0.00613 0.00595 1.05020 D46 -3.06351 0.00005 -0.00001 0.00647 0.00645 -3.05705 D47 1.13859 0.00003 -0.00003 0.00613 0.00610 1.14469 D48 -0.96642 0.00004 0.00002 0.00627 0.00629 -0.96013 D49 -1.16919 0.00006 -0.00028 0.00170 0.00142 -1.16777 D50 0.92386 0.00002 -0.00028 0.00168 0.00140 0.92526 D51 2.96286 -0.00006 -0.00037 0.00149 0.00112 2.96398 D52 -1.91346 -0.00009 -0.00196 -0.01119 -0.01315 -1.92661 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.019006 0.001800 NO RMS Displacement 0.004587 0.001200 NO Predicted change in Energy=-7.032671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.666222 -0.304521 2.181954 2 6 0 -1.146972 -1.015432 1.511356 3 1 0 -0.589825 -1.951209 1.544102 4 1 0 -2.156357 -1.199820 1.876769 5 6 0 -1.184040 -0.495128 0.085112 6 6 0 0.193589 -0.328635 -0.551820 7 1 0 0.076781 0.237437 -1.477484 8 1 0 0.535049 -1.326527 -0.828037 9 6 0 1.292441 0.317000 0.288164 10 1 0 1.410696 -0.217270 1.236086 11 6 0 1.101648 1.798230 0.550222 12 1 0 0.214902 1.960433 1.159330 13 1 0 0.969111 2.339663 -0.386206 14 1 0 1.966345 2.203195 1.073692 15 6 0 -2.079387 -1.346448 -0.800201 16 1 0 -1.694156 -2.365015 -0.835503 17 1 0 -2.108031 -0.948577 -1.812683 18 1 0 -3.093687 -1.372361 -0.402799 19 8 0 -1.832613 0.830415 0.237321 20 8 0 -1.994077 1.457219 -0.886419 21 8 0 2.534675 0.235297 -0.411013 22 8 0 2.916489 -1.136128 -0.493081 23 1 0 3.674597 -1.151929 0.099394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089136 0.000000 3 H 1.767561 1.089571 0.000000 4 H 1.764993 1.089212 1.768976 0.000000 5 C 2.168228 1.518638 2.145207 2.156856 0.000000 6 C 2.865899 2.554504 2.763941 3.489879 1.526847 7 H 3.773230 3.464162 3.790055 4.278274 2.137295 8 H 3.398176 2.898057 2.698632 3.817814 2.116679 9 C 2.794475 3.036825 3.203915 4.088840 2.614142 10 H 2.283827 2.693418 2.665239 3.754963 2.852121 11 C 3.195228 3.727837 4.231687 4.621973 3.271115 12 H 2.636695 3.291565 4.012054 4.015569 3.023370 13 H 4.032551 4.397182 4.956606 5.236176 3.590855 14 H 3.800960 4.499317 4.900445 5.405748 4.264172 15 C 3.460621 2.514411 2.842584 2.682087 1.519925 16 H 3.795699 2.761979 2.655805 2.987931 2.145746 17 H 4.295433 3.460829 3.818144 3.698313 2.158935 18 H 3.703218 2.753377 3.224099 2.470788 2.157394 19 O 2.535774 2.345297 3.315061 2.629535 1.483536 20 O 3.779133 3.546958 4.415511 3.836848 2.326305 21 O 4.154591 4.337551 4.285532 5.412882 3.822107 22 O 4.547878 4.532554 4.136267 5.599465 4.190408 23 H 4.888544 5.025912 4.572890 6.096013 4.902850 6 7 8 9 10 6 C 0.000000 7 H 1.091300 0.000000 8 H 1.090266 1.754359 0.000000 9 C 1.526399 2.145150 2.126200 0.000000 10 H 2.165724 3.057703 2.501562 1.094524 0.000000 11 C 2.561762 2.756451 3.461899 1.516285 2.151316 12 H 2.858028 3.152868 3.854378 2.149627 2.485600 13 H 2.783644 2.531105 3.718141 2.156498 3.060185 14 H 3.492151 3.734053 4.257244 2.151496 2.488728 15 C 2.502810 2.759795 2.614661 3.914182 4.195496 16 H 2.791218 3.212649 2.459241 4.168403 4.306320 17 H 2.696582 2.508464 2.845741 4.192666 4.712880 18 H 3.452210 3.714602 3.653855 4.750735 4.930481 19 O 2.464069 2.634002 3.375383 3.167356 3.551651 20 O 2.843785 2.475011 3.761533 3.671640 4.347576 21 O 2.412163 2.679292 2.571324 1.427820 2.044769 22 O 2.840718 3.304492 2.412406 2.315049 2.470168 23 H 3.635837 4.166672 3.278319 2.805005 2.700167 11 12 13 14 15 11 C 0.000000 12 H 1.087953 0.000000 13 H 1.089776 1.761058 0.000000 14 H 1.088906 1.770260 1.773246 0.000000 15 C 4.672433 4.476493 4.801265 5.699069 0.000000 16 H 5.202823 5.131604 5.424836 6.157340 1.089554 17 H 4.840487 4.763530 4.723998 5.904690 1.088229 18 H 5.344318 4.949195 5.503247 6.369345 1.089680 19 O 3.105554 2.513834 3.242880 4.125061 2.424063 20 O 3.429831 3.052523 3.131996 4.481457 2.806289 21 O 2.328154 3.289897 2.622968 2.529817 4.893154 22 O 3.604523 4.429190 3.985577 3.809020 5.009724 23 H 3.940400 4.772814 4.443723 3.888990 5.827130 16 17 18 19 20 16 H 0.000000 17 H 1.769878 0.000000 18 H 1.769543 1.771689 0.000000 19 O 3.373558 2.728219 2.617686 0.000000 20 O 3.834321 2.580466 3.074013 1.296822 0.000000 21 O 4.982452 4.992089 5.853468 4.455077 4.714732 22 O 4.783875 5.198299 6.015494 5.191796 5.567209 23 H 5.582930 6.093945 6.790468 5.854748 6.317701 21 22 23 21 O 0.000000 22 O 1.425947 0.000000 23 H 1.866637 0.962291 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 -0.686775 -0.224513 2.219315 2 6 0 -1.163870 -0.961069 1.574270 3 1 0 -0.607327 -1.894953 1.646960 4 1 0 -2.175470 -1.130792 1.940664 5 6 0 -1.192309 -0.497064 0.128535 6 6 0 0.189120 -0.355939 -0.506288 7 1 0 0.078013 0.173437 -1.454102 8 1 0 0.531774 -1.363959 -0.741158 9 6 0 1.283281 0.321908 0.314218 10 1 0 1.395718 -0.174817 1.283035 11 6 0 1.091583 1.812310 0.516884 12 1 0 0.201333 1.998441 1.113919 13 1 0 0.964799 2.316646 -0.440812 14 1 0 1.953354 2.237312 1.029176 15 6 0 -2.082790 -1.382255 -0.728001 16 1 0 -1.697794 -2.401499 -0.721076 17 1 0 -2.105295 -1.024372 -1.755452 18 1 0 -3.099424 -1.392370 -0.335886 19 8 0 -1.841199 0.833555 0.224837 20 8 0 -1.995768 1.415860 -0.923542 21 8 0 2.529578 0.212616 -0.373872 22 8 0 2.911280 -1.161048 -0.399865 23 1 0 3.665876 -1.153763 0.197241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9413729 0.8357210 0.7270662 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 603.6068964924 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 = 603.5907212160 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000097 0.000692 Ang= 0.08 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) = -537.185417699 A.U. after 14 cycles NFock= 14 Conv=0.57D-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 -0.000077827 -0.000078329 -0.000052125 2 6 -0.000014658 -0.000030859 0.000014077 3 1 -0.000046820 0.000037706 0.000007763 4 1 0.000052204 0.000013851 -0.000038712 5 6 0.000132453 0.000102443 0.000064464 6 6 0.000063652 -0.000060827 -0.000020700 7 1 -0.000005989 -0.000088782 0.000111962 8 1 0.000013186 0.000090891 0.000052221 9 6 0.000008206 -0.000045946 -0.000039799 10 1 0.000044925 0.000073736 -0.000118253 11 6 -0.000067352 -0.000019443 -0.000068450 12 1 -0.000010502 -0.000003534 -0.000002751 13 1 -0.000008933 -0.000049438 0.000067685 14 1 -0.000059074 -0.000052621 -0.000025954 15 6 -0.000060898 -0.000008638 0.000051607 16 1 -0.000025831 0.000084807 0.000004339 17 1 0.000023084 0.000000615 0.000061433 18 1 0.000045342 -0.000005024 -0.000024415 19 8 0.000102214 -0.000082427 -0.000128092 20 8 -0.000135039 0.000116008 0.000035048 21 8 0.000075322 -0.000104166 0.000049656 22 8 0.000176376 0.000086814 0.000153437 23 1 -0.000224040 0.000023165 -0.000154440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224040 RMS 0.000075081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399454 RMS 0.000073052 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 1 2 3 4 5 6 DE= -2.97D-06 DEPred=-7.03D-06 R= 4.22D-01 Trust test= 4.22D-01 RLast= 4.38D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00255 0.00315 0.00374 0.00402 0.00418 Eigenvalues --- 0.00531 0.00819 0.01134 0.03224 0.03869 Eigenvalues --- 0.04105 0.04724 0.05039 0.05559 0.05598 Eigenvalues --- 0.05646 0.05699 0.05713 0.05742 0.06073 Eigenvalues --- 0.07787 0.07969 0.09093 0.12764 0.15145 Eigenvalues --- 0.15786 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16089 0.16144 0.16715 Eigenvalues --- 0.16918 0.17588 0.21034 0.23783 0.25460 Eigenvalues --- 0.27061 0.28776 0.29367 0.29572 0.30123 Eigenvalues --- 0.30606 0.33157 0.33876 0.34150 0.34184 Eigenvalues --- 0.34194 0.34197 0.34221 0.34237 0.34252 Eigenvalues --- 0.34293 0.34477 0.34647 0.35601 0.37366 Eigenvalues --- 0.40047 0.51072 0.56854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.31308994D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63619 0.38945 -0.00353 -0.02211 Iteration 1 RMS(Cart)= 0.00458633 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 -0.00012 -0.00011 -0.00007 -0.00018 2.05799 R2 2.05899 -0.00006 -0.00012 0.00006 -0.00006 2.05893 R3 2.05831 -0.00006 -0.00011 0.00002 -0.00008 2.05823 R4 2.86981 -0.00005 0.00015 -0.00032 -0.00017 2.86964 R5 2.88532 -0.00001 0.00009 -0.00011 -0.00002 2.88530 R6 2.87224 -0.00008 0.00014 -0.00038 -0.00024 2.87200 R7 2.80348 0.00004 -0.00002 -0.00003 -0.00005 2.80343 R8 2.06226 -0.00014 -0.00015 -0.00004 -0.00019 2.06206 R9 2.06030 -0.00009 -0.00008 -0.00007 -0.00015 2.06015 R10 2.88448 -0.00016 -0.00017 -0.00008 -0.00025 2.88422 R11 2.06835 -0.00013 -0.00021 0.00009 -0.00012 2.06823 R12 2.86536 -0.00011 0.00001 -0.00026 -0.00024 2.86512 R13 2.69819 0.00000 -0.00023 0.00028 0.00005 2.69823 R14 2.05593 0.00001 -0.00006 0.00008 0.00002 2.05595 R15 2.05938 -0.00008 -0.00008 -0.00005 -0.00013 2.05925 R16 2.05773 -0.00008 -0.00012 0.00002 -0.00010 2.05763 R17 2.05896 -0.00009 -0.00013 0.00000 -0.00012 2.05884 R18 2.05645 -0.00006 -0.00007 -0.00001 -0.00008 2.05637 R19 2.05920 -0.00005 -0.00011 0.00005 -0.00006 2.05914 R20 2.45064 0.00004 -0.00062 0.00080 0.00019 2.45083 R21 2.69465 -0.00012 -0.00027 -0.00010 -0.00036 2.69429 R22 1.81847 -0.00027 -0.00036 0.00018 -0.00018 1.81829 A1 1.89271 -0.00001 -0.00008 0.00024 0.00015 1.89286 A2 1.88914 -0.00001 -0.00010 0.00005 -0.00005 1.88909 A3 1.94486 0.00004 -0.00001 0.00018 0.00017 1.94503 A4 1.89483 0.00000 -0.00001 -0.00008 -0.00009 1.89474 A5 1.91236 0.00002 0.00012 -0.00004 0.00007 1.91243 A6 1.92885 -0.00004 0.00008 -0.00034 -0.00026 1.92859 A7 1.99009 0.00006 -0.00010 0.00054 0.00043 1.99052 A8 1.94928 -0.00008 0.00005 -0.00057 -0.00052 1.94876 A9 1.79306 -0.00001 -0.00001 -0.00001 -0.00002 1.79304 A10 1.92794 0.00002 0.00010 -0.00009 0.00001 1.92795 A11 1.91753 0.00001 -0.00003 0.00040 0.00037 1.91789 A12 1.87831 -0.00002 -0.00001 -0.00029 -0.00030 1.87801 A13 1.89002 -0.00002 -0.00018 -0.00027 -0.00046 1.88956 A14 1.86342 0.00007 0.00019 0.00040 0.00059 1.86401 A15 2.05568 -0.00006 -0.00008 0.00001 -0.00007 2.05560 A16 1.86857 0.00000 -0.00004 0.00012 0.00008 1.86865 A17 1.90120 0.00001 -0.00005 -0.00035 -0.00040 1.90081 A18 1.87664 0.00001 0.00017 0.00013 0.00030 1.87694 A19 1.92613 0.00008 -0.00010 0.00032 0.00022 1.92635 A20 2.00174 -0.00025 -0.00051 0.00000 -0.00051 2.00123 A21 1.90991 0.00011 0.00020 0.00025 0.00045 1.91036 A22 1.91852 0.00005 -0.00010 0.00000 -0.00010 1.91842 A23 1.87776 -0.00008 0.00003 -0.00022 -0.00019 1.87757 A24 1.82348 0.00009 0.00055 -0.00040 0.00014 1.82363 A25 1.92300 0.00000 -0.00015 0.00024 0.00008 1.92308 A26 1.93065 0.00000 -0.00009 0.00015 0.00005 1.93070 A27 1.92460 -0.00003 0.00024 -0.00045 -0.00021 1.92439 A28 1.88377 0.00000 0.00000 -0.00007 -0.00006 1.88370 A29 1.89932 0.00001 0.00000 0.00001 0.00000 1.89932 A30 1.90169 0.00002 0.00001 0.00013 0.00014 1.90183 A31 1.91156 0.00000 -0.00004 0.00005 0.00001 1.91157 A32 1.93120 -0.00005 0.00009 -0.00036 -0.00027 1.93093 A33 1.92753 0.00002 0.00023 -0.00022 0.00001 1.92754 A34 1.89753 0.00002 -0.00013 0.00022 0.00009 1.89762 A35 1.89515 0.00000 -0.00012 0.00021 0.00010 1.89524 A36 1.90023 0.00001 -0.00005 0.00012 0.00007 1.90030 A37 1.97947 0.00040 0.00101 -0.00038 0.00062 1.98009 A38 1.89249 -0.00002 -0.00016 0.00045 0.00029 1.89278 A39 1.76329 -0.00004 0.00000 0.00019 0.00018 1.76347 D1 1.13182 0.00003 0.00118 -0.00104 0.00014 1.13196 D2 -2.95056 0.00004 0.00127 -0.00119 0.00007 -2.95049 D3 -0.94210 -0.00002 0.00127 -0.00178 -0.00051 -0.94261 D4 -0.96288 0.00000 0.00121 -0.00142 -0.00021 -0.96309 D5 1.23792 0.00001 0.00130 -0.00158 -0.00028 1.23764 D6 -3.03680 -0.00005 0.00130 -0.00216 -0.00086 -3.03766 D7 -3.05015 0.00001 0.00110 -0.00108 0.00001 -3.05014 D8 -0.84935 0.00003 0.00118 -0.00124 -0.00005 -0.84940 D9 1.15911 -0.00003 0.00119 -0.00182 -0.00063 1.15848 D10 -2.93720 -0.00004 -0.00206 -0.00432 -0.00639 -2.94359 D11 1.33921 -0.00006 -0.00203 -0.00453 -0.00656 1.33265 D12 -0.77161 -0.00009 -0.00236 -0.00502 -0.00738 -0.77898 D13 1.13403 0.00000 -0.00213 -0.00392 -0.00604 1.12799 D14 -0.87274 -0.00002 -0.00209 -0.00412 -0.00621 -0.87896 D15 -2.98356 -0.00005 -0.00242 -0.00461 -0.00703 -2.99059 D16 -0.93553 0.00000 -0.00216 -0.00376 -0.00591 -0.94144 D17 -2.94230 -0.00002 -0.00212 -0.00396 -0.00608 -2.94839 D18 1.23007 -0.00005 -0.00245 -0.00445 -0.00690 1.22317 D19 -1.06805 -0.00004 0.00016 -0.00043 -0.00027 -1.06833 D20 3.12357 -0.00003 0.00028 -0.00050 -0.00022 3.12334 D21 1.01829 -0.00003 0.00013 -0.00028 -0.00014 1.01815 D22 1.16641 0.00000 0.00013 -0.00023 -0.00009 1.16632 D23 -0.92516 0.00001 0.00026 -0.00030 -0.00004 -0.92520 D24 -3.03043 0.00001 0.00011 -0.00007 0.00004 -3.03039 D25 -3.02346 0.00002 0.00015 0.00003 0.00018 -3.02328 D26 1.16816 0.00003 0.00027 -0.00004 0.00023 1.16839 D27 -0.93711 0.00003 0.00012 0.00018 0.00031 -0.93681 D28 -3.11915 0.00011 0.00476 0.00274 0.00750 -3.11164 D29 1.04000 0.00003 0.00490 0.00193 0.00683 1.04683 D30 -1.05991 0.00001 0.00481 0.00197 0.00678 -1.05313 D31 0.95488 0.00004 0.00286 0.00171 0.00457 0.95945 D32 -1.22322 0.00010 0.00348 0.00144 0.00492 -1.21830 D33 3.01798 0.00006 0.00296 0.00178 0.00474 3.02272 D34 3.11487 -0.00003 0.00250 0.00105 0.00355 3.11842 D35 0.93678 0.00003 0.00312 0.00078 0.00390 0.94067 D36 -1.10521 -0.00001 0.00260 0.00112 0.00372 -1.10149 D37 -1.14908 -0.00002 0.00253 0.00107 0.00360 -1.14548 D38 2.95601 0.00003 0.00314 0.00081 0.00395 2.95996 D39 0.91402 0.00000 0.00262 0.00115 0.00377 0.91779 D40 1.13538 -0.00003 -0.00270 0.00401 0.00132 1.13670 D41 -0.94606 -0.00003 -0.00254 0.00385 0.00131 -0.94475 D42 -3.05089 -0.00004 -0.00265 0.00389 0.00124 -3.04965 D43 -1.04671 0.00000 -0.00209 0.00358 0.00150 -1.04522 D44 -3.12816 0.00001 -0.00193 0.00342 0.00149 -3.12667 D45 1.05020 0.00000 -0.00204 0.00345 0.00142 1.05162 D46 -3.05705 0.00002 -0.00236 0.00405 0.00168 -3.05537 D47 1.14469 0.00003 -0.00221 0.00389 0.00168 1.14637 D48 -0.96013 0.00002 -0.00231 0.00392 0.00161 -0.95853 D49 -1.16777 -0.00010 -0.00038 0.00052 0.00014 -1.16763 D50 0.92526 0.00002 -0.00037 0.00092 0.00054 0.92580 D51 2.96398 0.00009 -0.00021 0.00062 0.00042 2.96440 D52 -1.92661 0.00002 0.00640 -0.00631 0.00008 -1.92652 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.014600 0.001800 NO RMS Displacement 0.004587 0.001200 NO Predicted change in Energy=-2.688505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665856 -0.310241 2.183721 2 6 0 -1.148532 -1.018168 1.511505 3 1 0 -0.595029 -1.956105 1.543120 4 1 0 -2.158898 -1.199408 1.875650 5 6 0 -1.182722 -0.495399 0.086184 6 6 0 0.195648 -0.332645 -0.550082 7 1 0 0.079725 0.229711 -1.477997 8 1 0 0.537149 -1.331633 -0.821941 9 6 0 1.293698 0.316668 0.287870 10 1 0 1.414009 -0.215584 1.236593 11 6 0 1.099083 1.797684 0.547581 12 1 0 0.213161 1.958473 1.158276 13 1 0 0.962963 2.337005 -0.389470 14 1 0 1.963704 2.205935 1.068506 15 6 0 -2.080568 -1.342437 -0.800486 16 1 0 -1.698718 -2.362160 -0.837140 17 1 0 -2.107416 -0.942875 -1.812303 18 1 0 -3.095055 -1.365468 -0.403468 19 8 0 -1.827407 0.831818 0.240054 20 8 0 -1.994337 1.457886 -0.883413 21 8 0 2.535815 0.236942 -0.411793 22 8 0 2.921100 -1.133399 -0.492400 23 1 0 3.679437 -1.146710 0.099689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089043 0.000000 3 H 1.767557 1.089537 0.000000 4 H 1.764852 1.089169 1.768856 0.000000 5 C 2.168201 1.518550 2.145159 2.156557 0.000000 6 C 2.866421 2.554780 2.764469 3.489891 1.526836 7 H 3.775662 3.464526 3.789490 4.277939 2.136872 8 H 3.394771 2.895643 2.695423 3.816170 2.117059 9 C 2.797699 3.040322 3.210676 4.091449 2.613960 10 H 2.287324 2.699322 2.675744 3.760581 2.853901 11 C 3.199267 3.729604 4.236986 4.621771 3.267683 12 H 2.640316 3.292320 4.015620 4.014162 3.019827 13 H 4.035130 4.396511 4.959137 5.232877 3.585070 14 H 3.806498 4.503011 4.908661 5.407743 4.261708 15 C 3.460106 2.513790 2.841813 2.681100 1.519798 16 H 3.795100 2.761368 2.654929 2.987138 2.145595 17 H 4.294943 3.460177 3.817435 3.697223 2.158598 18 H 3.702440 2.752578 3.223071 2.469483 2.157266 19 O 2.536009 2.345188 3.315004 2.628867 1.483509 20 O 3.781329 3.547092 4.416046 3.834152 2.326835 21 O 4.157739 4.341519 4.293405 5.416256 3.822541 22 O 4.550326 4.537711 4.145281 5.605212 4.193228 23 H 4.891262 5.031802 4.583631 6.102702 4.905607 6 7 8 9 10 6 C 0.000000 7 H 1.091197 0.000000 8 H 1.090186 1.754264 0.000000 9 C 1.526265 2.144663 2.126250 0.000000 10 H 2.165713 3.057385 2.500401 1.094459 0.000000 11 C 2.561125 2.756918 3.461789 1.516157 2.151084 12 H 2.857974 3.155370 3.853702 2.149580 2.484894 13 H 2.782373 2.530946 3.718501 2.156372 3.059941 14 H 3.491452 3.733566 4.257139 2.151193 2.488810 15 C 2.502706 2.756363 2.617827 3.914437 4.198994 16 H 2.791049 3.208014 2.461975 4.170890 4.312450 17 H 2.696236 2.504057 2.850557 4.191032 4.714356 18 H 3.452093 3.711931 3.656388 4.750651 4.933932 19 O 2.464354 2.636547 3.376311 3.163694 3.549214 20 O 2.848359 2.482676 3.767442 3.672256 4.348765 21 O 2.412454 2.677541 2.573579 1.427844 2.044603 22 O 2.841236 3.301952 2.414770 2.315157 2.470450 23 H 3.636164 4.164320 3.279873 2.805109 2.700316 11 12 13 14 15 11 C 0.000000 12 H 1.087961 0.000000 13 H 1.089707 1.760968 0.000000 14 H 1.088853 1.770225 1.773233 0.000000 15 C 4.667743 4.471459 4.792735 5.695630 0.000000 16 H 5.200908 5.128824 5.419143 6.157298 1.089490 17 H 4.833358 4.756809 4.712674 5.898142 1.088184 18 H 5.338616 4.942865 5.493270 6.364956 1.089650 19 O 3.097065 2.505274 3.232345 4.116679 2.423675 20 O 3.425268 3.048299 3.124493 4.476120 2.802878 21 O 2.328199 3.289910 2.623858 2.528938 4.894539 22 O 3.604519 4.429147 3.986051 3.808436 5.015505 23 H 3.940595 4.772613 4.444635 3.888775 5.833204 16 17 18 19 20 16 H 0.000000 17 H 1.769844 0.000000 18 H 1.769527 1.771674 0.000000 19 O 3.373189 2.727656 2.617082 0.000000 20 O 3.831747 2.576679 3.068103 1.296921 0.000000 21 O 4.986734 4.991292 5.854441 4.451571 4.715444 22 O 4.792851 5.202347 6.021286 5.191039 5.570384 23 H 5.592809 6.097945 6.796673 5.853170 6.319978 21 22 23 21 O 0.000000 22 O 1.425755 0.000000 23 H 1.866541 0.962196 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 -0.688765 -0.233994 2.220024 2 6 0 -1.167252 -0.966694 1.571784 3 1 0 -0.614283 -1.902823 1.642338 4 1 0 -2.180049 -1.134003 1.935844 5 6 0 -1.191904 -0.497970 0.127594 6 6 0 0.190670 -0.359413 -0.505271 7 1 0 0.081032 0.167609 -1.454449 8 1 0 0.533615 -1.367960 -0.737065 9 6 0 1.283409 0.320901 0.314837 10 1 0 1.397308 -0.175255 1.283701 11 6 0 1.087588 1.810664 0.517305 12 1 0 0.197727 1.994415 1.115672 13 1 0 0.957806 2.314325 -0.440267 14 1 0 1.948905 2.238168 1.028161 15 6 0 -2.084189 -1.377721 -0.732434 16 1 0 -1.702448 -2.398135 -0.728150 17 1 0 -2.104258 -1.016545 -1.758735 18 1 0 -3.101270 -1.385696 -0.341511 19 8 0 -1.837141 0.834156 0.227130 20 8 0 -1.996480 1.417485 -0.920190 21 8 0 2.530068 0.214774 -0.373143 22 8 0 2.915416 -1.157663 -0.399553 23 1 0 3.669843 -1.148733 0.197592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9431310 0.8354109 0.7268219 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 603.6319946449 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 = 603.6158184107 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000941 0.000226 -0.000114 Ang= -0.11 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) = -537.185419925 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014057 -0.000034694 -0.000013394 2 6 0.000046781 -0.000004749 0.000028633 3 1 -0.000016124 0.000036552 0.000005258 4 1 0.000032300 0.000013267 -0.000017451 5 6 -0.000030598 0.000029153 0.000004521 6 6 0.000006595 0.000034936 0.000001784 7 1 0.000009028 -0.000017017 0.000027098 8 1 -0.000026551 0.000019154 0.000025341 9 6 0.000019756 -0.000048085 0.000021284 10 1 -0.000005718 0.000020339 -0.000056093 11 6 -0.000022363 0.000038595 0.000002653 12 1 0.000053843 -0.000002990 -0.000011498 13 1 -0.000003783 -0.000015041 0.000034363 14 1 -0.000026675 -0.000023176 -0.000018255 15 6 -0.000014466 -0.000051665 -0.000035069 16 1 -0.000013714 0.000040085 0.000000326 17 1 -0.000009782 -0.000024403 0.000042437 18 1 0.000036109 -0.000009192 -0.000018226 19 8 0.000021127 -0.000026661 -0.000134879 20 8 0.000006064 0.000008219 0.000089046 21 8 0.000017145 0.000009137 0.000021820 22 8 0.000087987 -0.000020919 0.000091735 23 1 -0.000152903 0.000029154 -0.000091434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152903 RMS 0.000040998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177288 RMS 0.000032546 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.23D-06 DEPred=-2.69D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9870D-02 Trust test= 8.28D-01 RLast= 2.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00232 0.00298 0.00373 0.00401 0.00518 Eigenvalues --- 0.00528 0.00850 0.01124 0.03375 0.03875 Eigenvalues --- 0.04185 0.04717 0.05159 0.05556 0.05603 Eigenvalues --- 0.05646 0.05689 0.05727 0.05747 0.06075 Eigenvalues --- 0.07788 0.08228 0.09108 0.12775 0.15130 Eigenvalues --- 0.15709 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16029 0.16110 0.16138 0.16828 Eigenvalues --- 0.16921 0.17600 0.21133 0.24710 0.25368 Eigenvalues --- 0.27033 0.28804 0.29365 0.29580 0.30161 Eigenvalues --- 0.30887 0.33173 0.34021 0.34155 0.34184 Eigenvalues --- 0.34197 0.34200 0.34222 0.34234 0.34249 Eigenvalues --- 0.34297 0.34476 0.34674 0.35752 0.36954 Eigenvalues --- 0.40522 0.53842 0.56232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.35239954D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70489 0.18027 0.10655 0.01065 -0.00237 Iteration 1 RMS(Cart)= 0.00152736 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 -0.00004 -0.00001 -0.00008 -0.00009 2.05790 R2 2.05893 -0.00004 -0.00004 -0.00004 -0.00008 2.05884 R3 2.05823 -0.00004 -0.00003 -0.00005 -0.00008 2.05815 R4 2.86964 0.00000 0.00007 -0.00007 -0.00001 2.86964 R5 2.88530 -0.00006 0.00002 -0.00015 -0.00013 2.88517 R6 2.87200 0.00003 0.00007 0.00001 0.00008 2.87208 R7 2.80343 -0.00003 -0.00001 -0.00010 -0.00011 2.80332 R8 2.06206 -0.00003 -0.00002 -0.00007 -0.00009 2.06197 R9 2.06015 -0.00003 -0.00001 -0.00008 -0.00008 2.06007 R10 2.88422 -0.00003 0.00000 -0.00012 -0.00012 2.88410 R11 2.06823 -0.00006 -0.00007 -0.00004 -0.00011 2.06812 R12 2.86512 0.00000 0.00005 -0.00008 -0.00003 2.86509 R13 2.69823 -0.00005 -0.00011 0.00002 -0.00009 2.69815 R14 2.05595 -0.00005 -0.00005 -0.00003 -0.00008 2.05587 R15 2.05925 -0.00004 -0.00001 -0.00008 -0.00009 2.05916 R16 2.05763 -0.00004 -0.00003 -0.00005 -0.00009 2.05755 R17 2.05884 -0.00004 -0.00003 -0.00007 -0.00010 2.05874 R18 2.05637 -0.00005 -0.00003 -0.00007 -0.00010 2.05627 R19 2.05914 -0.00004 -0.00004 -0.00004 -0.00008 2.05906 R20 2.45083 -0.00007 -0.00031 0.00026 -0.00005 2.45078 R21 2.69429 -0.00003 0.00000 -0.00020 -0.00020 2.69409 R22 1.81829 -0.00018 -0.00012 -0.00012 -0.00024 1.81805 A1 1.89286 -0.00001 -0.00007 0.00004 -0.00003 1.89283 A2 1.88909 0.00000 -0.00002 0.00000 -0.00003 1.88906 A3 1.94503 0.00002 -0.00005 0.00017 0.00012 1.94515 A4 1.89474 0.00000 0.00003 -0.00004 -0.00001 1.89474 A5 1.91243 0.00001 0.00002 0.00002 0.00004 1.91248 A6 1.92859 -0.00001 0.00009 -0.00019 -0.00010 1.92848 A7 1.99052 -0.00003 -0.00014 -0.00005 -0.00019 1.99033 A8 1.94876 0.00001 0.00013 -0.00022 -0.00009 1.94867 A9 1.79304 0.00001 0.00002 0.00002 0.00005 1.79309 A10 1.92795 0.00001 0.00001 0.00001 0.00002 1.92797 A11 1.91789 0.00000 -0.00010 0.00017 0.00007 1.91796 A12 1.87801 0.00001 0.00010 0.00008 0.00017 1.87818 A13 1.88956 0.00000 0.00006 0.00005 0.00012 1.88968 A14 1.86401 -0.00003 -0.00014 -0.00005 -0.00019 1.86382 A15 2.05560 0.00003 0.00006 -0.00003 0.00003 2.05564 A16 1.86865 0.00001 -0.00004 0.00009 0.00005 1.86870 A17 1.90081 0.00000 0.00011 0.00000 0.00011 1.90091 A18 1.87694 -0.00001 -0.00007 -0.00005 -0.00012 1.87682 A19 1.92635 -0.00001 -0.00008 -0.00002 -0.00010 1.92625 A20 2.00123 0.00005 -0.00001 0.00015 0.00014 2.00136 A21 1.91036 -0.00003 -0.00005 0.00003 -0.00002 1.91034 A22 1.91842 -0.00001 -0.00001 0.00000 -0.00001 1.91841 A23 1.87757 0.00000 0.00002 -0.00017 -0.00016 1.87741 A24 1.82363 0.00001 0.00015 -0.00001 0.00015 1.82377 A25 1.92308 0.00001 -0.00006 0.00011 0.00006 1.92313 A26 1.93070 0.00001 -0.00007 0.00019 0.00012 1.93082 A27 1.92439 -0.00002 0.00014 -0.00029 -0.00015 1.92423 A28 1.88370 0.00000 0.00003 -0.00002 0.00001 1.88371 A29 1.89932 0.00000 0.00000 -0.00008 -0.00008 1.89924 A30 1.90183 0.00000 -0.00003 0.00008 0.00005 1.90188 A31 1.91157 -0.00001 -0.00004 0.00002 -0.00002 1.91156 A32 1.93093 0.00002 0.00010 -0.00006 0.00004 1.93097 A33 1.92754 0.00001 0.00008 -0.00004 0.00004 1.92758 A34 1.89762 -0.00001 -0.00006 0.00005 -0.00001 1.89761 A35 1.89524 -0.00001 -0.00006 0.00003 -0.00003 1.89521 A36 1.90030 -0.00001 -0.00003 0.00000 -0.00002 1.90028 A37 1.98009 0.00012 0.00018 0.00027 0.00045 1.98054 A38 1.89278 -0.00013 -0.00010 -0.00016 -0.00025 1.89253 A39 1.76347 -0.00006 -0.00001 -0.00014 -0.00015 1.76332 D1 1.13196 0.00000 0.00051 -0.00075 -0.00025 1.13172 D2 -2.95049 -0.00001 0.00051 -0.00096 -0.00046 -2.95094 D3 -0.94261 0.00001 0.00069 -0.00095 -0.00027 -0.94287 D4 -0.96309 0.00000 0.00061 -0.00092 -0.00032 -0.96341 D5 1.23764 -0.00001 0.00061 -0.00113 -0.00052 1.23712 D6 -3.03766 0.00001 0.00079 -0.00112 -0.00033 -3.03800 D7 -3.05014 0.00000 0.00050 -0.00077 -0.00027 -3.05041 D8 -0.84940 -0.00001 0.00050 -0.00098 -0.00048 -0.84988 D9 1.15848 0.00001 0.00068 -0.00097 -0.00029 1.15819 D10 -2.94359 0.00000 0.00121 -0.00027 0.00093 -2.94266 D11 1.33265 0.00001 0.00129 -0.00038 0.00092 1.33356 D12 -0.77898 0.00002 0.00145 -0.00025 0.00120 -0.77778 D13 1.12799 0.00001 0.00114 0.00005 0.00119 1.12919 D14 -0.87896 0.00001 0.00123 -0.00005 0.00117 -0.87778 D15 -2.99059 0.00003 0.00138 0.00008 0.00146 -2.98913 D16 -0.94144 -0.00001 0.00108 -0.00016 0.00092 -0.94052 D17 -2.94839 -0.00001 0.00117 -0.00026 0.00090 -2.94748 D18 1.22317 0.00001 0.00132 -0.00013 0.00119 1.22435 D19 -1.06833 0.00001 0.00009 -0.00033 -0.00024 -1.06856 D20 3.12334 0.00001 0.00013 -0.00037 -0.00024 3.12311 D21 1.01815 0.00001 0.00004 -0.00030 -0.00026 1.01789 D22 1.16632 -0.00001 0.00001 -0.00056 -0.00055 1.16577 D23 -0.92520 -0.00001 0.00005 -0.00060 -0.00055 -0.92575 D24 -3.03039 -0.00002 -0.00004 -0.00053 -0.00057 -3.03097 D25 -3.02328 0.00000 -0.00005 -0.00030 -0.00034 -3.02362 D26 1.16839 0.00000 -0.00001 -0.00033 -0.00035 1.16805 D27 -0.93681 -0.00001 -0.00010 -0.00027 -0.00037 -0.93717 D28 -3.11164 -0.00003 -0.00111 -0.00079 -0.00190 -3.11355 D29 1.04683 0.00000 -0.00090 -0.00083 -0.00174 1.04509 D30 -1.05313 -0.00001 -0.00092 -0.00099 -0.00191 -1.05503 D31 0.95945 -0.00001 -0.00054 0.00114 0.00060 0.96005 D32 -1.21830 -0.00001 -0.00045 0.00104 0.00059 -1.21771 D33 3.02272 -0.00003 -0.00060 0.00093 0.00033 3.02305 D34 3.11842 0.00002 -0.00032 0.00119 0.00087 3.11929 D35 0.94067 0.00001 -0.00023 0.00109 0.00086 0.94153 D36 -1.10149 -0.00001 -0.00038 0.00098 0.00060 -1.10089 D37 -1.14548 0.00002 -0.00035 0.00126 0.00092 -1.14456 D38 2.95996 0.00001 -0.00025 0.00116 0.00091 2.96087 D39 0.91779 -0.00001 -0.00041 0.00106 0.00065 0.91844 D40 1.13670 0.00002 -0.00128 0.00279 0.00151 1.13821 D41 -0.94475 0.00001 -0.00123 0.00262 0.00139 -0.94336 D42 -3.04965 0.00001 -0.00124 0.00259 0.00135 -3.04830 D43 -1.04522 0.00001 -0.00116 0.00270 0.00155 -1.04367 D44 -3.12667 0.00000 -0.00111 0.00253 0.00143 -3.12524 D45 1.05162 0.00000 -0.00111 0.00250 0.00139 1.05301 D46 -3.05537 0.00001 -0.00125 0.00291 0.00166 -3.05371 D47 1.14637 0.00000 -0.00120 0.00274 0.00154 1.14790 D48 -0.95853 0.00000 -0.00120 0.00270 0.00150 -0.95703 D49 -1.16763 0.00004 -0.00024 0.00134 0.00110 -1.16653 D50 0.92580 0.00000 -0.00035 0.00123 0.00088 0.92668 D51 2.96440 -0.00001 -0.00029 0.00115 0.00086 2.96526 D52 -1.92652 0.00003 0.00148 0.00321 0.00469 -1.92183 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007255 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-3.857331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665658 -0.308523 2.183122 2 6 0 -1.148189 -1.016911 1.511363 3 1 0 -0.594535 -1.954687 1.543578 4 1 0 -2.158472 -1.198098 1.875637 5 6 0 -1.182670 -0.495105 0.085700 6 6 0 0.195670 -0.332209 -0.550433 7 1 0 0.079912 0.230270 -1.478239 8 1 0 0.537037 -1.331181 -0.822340 9 6 0 1.293735 0.316638 0.287745 10 1 0 1.414327 -0.216415 1.235914 11 6 0 1.099023 1.797381 0.548831 12 1 0 0.214159 1.957463 1.161166 13 1 0 0.961175 2.337410 -0.387506 14 1 0 1.964370 2.205390 1.068644 15 6 0 -2.079950 -1.343440 -0.800372 16 1 0 -1.697255 -2.362810 -0.836469 17 1 0 -2.107300 -0.944544 -1.812382 18 1 0 -3.094329 -1.367131 -0.403235 19 8 0 -1.827988 0.831847 0.238630 20 8 0 -1.993438 1.458439 -0.884735 21 8 0 2.535706 0.237459 -0.412143 22 8 0 2.920024 -1.132922 -0.494786 23 1 0 3.675597 -1.148432 0.100565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088994 0.000000 3 H 1.767464 1.089493 0.000000 4 H 1.764761 1.089126 1.768782 0.000000 5 C 2.168246 1.518547 2.145155 2.156447 0.000000 6 C 2.866141 2.554560 2.764369 3.489636 1.526768 7 H 3.775147 3.464305 3.789497 4.277742 2.136864 8 H 3.394864 2.895673 2.695697 3.816092 2.116826 9 C 2.796873 3.039504 3.209610 4.090667 2.613873 10 H 2.287362 2.698732 2.674280 3.760032 2.853954 11 C 3.196848 3.727824 4.235053 4.620020 3.267431 12 H 2.636886 3.290217 4.013121 4.012158 3.020405 13 H 4.031832 4.393926 4.956955 5.230088 3.583731 14 H 3.805111 4.501916 4.907117 5.406736 4.261773 15 C 3.460131 2.513746 2.841510 2.681102 1.519838 16 H 3.795024 2.761382 2.654652 2.987439 2.145580 17 H 4.294986 3.460117 3.817239 3.697078 2.158622 18 H 3.702477 2.752417 3.222464 2.469343 2.157297 19 O 2.536238 2.345183 3.314977 2.628629 1.483450 20 O 3.781124 3.547265 4.416227 3.834589 2.327106 21 O 4.157190 4.341014 4.292872 5.415724 3.822409 22 O 4.550598 4.537450 4.145160 5.604844 4.192359 23 H 4.887636 5.027580 4.578904 6.098337 4.902022 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.090142 1.754223 0.000000 9 C 1.526202 2.144650 2.126073 0.000000 10 H 2.165541 3.057257 2.499750 1.094400 0.000000 11 C 2.561168 2.757432 3.461768 1.516139 2.151017 12 H 2.858760 3.157162 3.854053 2.149570 2.484297 13 H 2.781979 2.531078 3.718539 2.156404 3.059879 14 H 3.491292 3.733482 4.256810 2.151032 2.489109 15 C 2.502699 2.757004 2.617108 3.914283 4.198407 16 H 2.790756 3.208466 2.461000 4.170050 4.310885 17 H 2.696506 2.505143 2.849946 4.191438 4.714249 18 H 3.452076 3.712564 3.655649 4.750541 4.933451 19 O 2.464313 2.636212 3.376047 3.164334 3.550498 20 O 2.847872 2.481819 3.766853 3.672046 4.349155 21 O 2.412346 2.677225 2.573629 1.427797 2.044403 22 O 2.840131 3.300259 2.413550 2.314821 2.470310 23 H 3.633168 4.162018 3.276539 2.802630 2.696482 11 12 13 14 15 11 C 0.000000 12 H 1.087918 0.000000 13 H 1.089660 1.760901 0.000000 14 H 1.088808 1.770103 1.773190 0.000000 15 C 4.668080 4.472865 4.792447 5.695958 0.000000 16 H 5.200520 5.129210 5.418568 6.156736 1.089437 17 H 4.834665 4.759496 4.713495 5.899228 1.088132 18 H 5.338986 4.944327 5.492812 6.365514 1.089608 19 O 3.097721 2.507677 3.230819 4.117951 2.423816 20 O 3.425391 3.050937 3.122428 4.476367 2.804484 21 O 2.328279 3.289877 2.624795 2.528222 4.894307 22 O 3.604421 4.428810 3.986452 3.808138 5.013725 23 H 3.939224 4.770011 4.444929 3.887621 5.828897 16 17 18 19 20 16 H 0.000000 17 H 1.769751 0.000000 18 H 1.769431 1.771581 0.000000 19 O 3.373242 2.727679 2.617464 0.000000 20 O 3.833014 2.578337 3.070448 1.296896 0.000000 21 O 4.985921 4.991523 5.854236 4.451811 4.714581 22 O 4.790474 5.200532 6.019608 5.190552 5.568601 23 H 5.587512 6.094493 6.792168 5.850643 6.317005 21 22 23 21 O 0.000000 22 O 1.425649 0.000000 23 H 1.866257 0.962068 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 -0.688665 -0.230800 2.219964 2 6 0 -1.167043 -0.964369 1.572710 3 1 0 -0.614006 -1.900309 1.644557 4 1 0 -2.179787 -1.131275 1.936975 5 6 0 -1.191886 -0.497663 0.127873 6 6 0 0.190695 -0.359530 -0.504907 7 1 0 0.081305 0.166943 -1.454363 8 1 0 0.533433 -1.368259 -0.736007 9 6 0 1.283470 0.320829 0.315000 10 1 0 1.397572 -0.175458 1.283706 11 6 0 1.087657 1.810534 0.517767 12 1 0 0.198834 1.994146 1.117637 13 1 0 0.956224 2.314249 -0.439498 14 1 0 1.949721 2.238052 1.027253 15 6 0 -2.083647 -1.379235 -0.730905 16 1 0 -1.701148 -2.399301 -0.725318 17 1 0 -2.104144 -1.019471 -1.757638 18 1 0 -3.100638 -1.387498 -0.339874 19 8 0 -1.837645 0.834288 0.225487 20 8 0 -1.995407 1.417328 -0.922169 21 8 0 2.530004 0.214641 -0.373099 22 8 0 2.914287 -1.157965 -0.400541 23 1 0 3.665903 -1.150738 0.199955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9426144 0.8356116 0.7270528 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 603.6585246346 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 = 603.6423442516 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 0.000010 0.000037 Ang= 0.04 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) = -537.185420265 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003512 -0.000010329 -0.000000502 2 6 0.000004187 0.000006597 0.000017499 3 1 -0.000004834 0.000010291 -0.000001998 4 1 0.000006831 0.000003083 0.000000701 5 6 0.000004523 0.000017880 -0.000017977 6 6 -0.000004689 0.000009466 -0.000001699 7 1 0.000005365 -0.000001383 0.000007013 8 1 -0.000008208 0.000006352 0.000005484 9 6 -0.000021170 -0.000001548 -0.000002942 10 1 -0.000010891 0.000008331 -0.000004334 11 6 -0.000011674 0.000016240 -0.000004742 12 1 0.000013276 -0.000004071 -0.000000213 13 1 -0.000000272 -0.000004004 0.000010524 14 1 -0.000004823 -0.000002383 -0.000001444 15 6 -0.000012243 0.000002405 -0.000004149 16 1 -0.000001917 0.000010518 -0.000002216 17 1 -0.000003021 -0.000003388 0.000002829 18 1 0.000009103 -0.000004186 -0.000006163 19 8 -0.000000627 0.000010022 -0.000047186 20 8 0.000015176 -0.000050245 0.000055202 21 8 -0.000009257 0.000016304 -0.000003477 22 8 0.000058363 -0.000021189 0.000029427 23 1 -0.000019687 -0.000014766 -0.000029637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058363 RMS 0.000016272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074082 RMS 0.000013194 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.40D-07 DEPred=-3.86D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 8.62D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00218 0.00289 0.00372 0.00402 0.00520 Eigenvalues --- 0.00583 0.00857 0.01170 0.03349 0.03857 Eigenvalues --- 0.04250 0.04701 0.05157 0.05558 0.05603 Eigenvalues --- 0.05635 0.05674 0.05721 0.05747 0.06081 Eigenvalues --- 0.07794 0.08225 0.09108 0.12771 0.15581 Eigenvalues --- 0.15736 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16054 0.16078 0.16185 0.16845 Eigenvalues --- 0.16950 0.17596 0.21139 0.25125 0.25646 Eigenvalues --- 0.28426 0.29134 0.29579 0.29629 0.30263 Eigenvalues --- 0.30793 0.33710 0.34067 0.34143 0.34178 Eigenvalues --- 0.34186 0.34198 0.34214 0.34243 0.34262 Eigenvalues --- 0.34444 0.34507 0.34780 0.35519 0.37297 Eigenvalues --- 0.41493 0.51535 0.57994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.45983109D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86473 0.10071 0.02621 0.00348 0.00488 Iteration 1 RMS(Cart)= 0.00035318 RMS(Int)= 0.00000018 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 2.05790 -0.00001 0.00001 -0.00004 -0.00003 2.05787 R2 2.05884 -0.00001 0.00000 -0.00004 -0.00004 2.05880 R3 2.05815 -0.00001 0.00000 -0.00003 -0.00003 2.05812 R4 2.86964 0.00001 0.00000 0.00003 0.00004 2.86967 R5 2.88517 -0.00001 0.00002 -0.00008 -0.00007 2.88511 R6 2.87208 0.00001 -0.00001 0.00005 0.00004 2.87212 R7 2.80332 -0.00004 0.00001 -0.00013 -0.00013 2.80319 R8 2.06197 -0.00001 0.00001 -0.00004 -0.00003 2.06194 R9 2.06007 -0.00001 0.00001 -0.00004 -0.00004 2.06003 R10 2.88410 -0.00001 0.00001 -0.00008 -0.00007 2.88404 R11 2.06812 -0.00001 0.00000 -0.00004 -0.00004 2.06808 R12 2.86509 0.00001 0.00001 0.00001 0.00001 2.86510 R13 2.69815 0.00003 0.00000 0.00005 0.00005 2.69819 R14 2.05587 -0.00001 0.00000 -0.00004 -0.00004 2.05583 R15 2.05916 -0.00001 0.00001 -0.00005 -0.00004 2.05912 R16 2.05755 -0.00001 0.00000 -0.00003 -0.00003 2.05752 R17 2.05874 -0.00001 0.00001 -0.00005 -0.00004 2.05870 R18 2.05627 0.00000 0.00001 -0.00003 -0.00002 2.05625 R19 2.05906 -0.00001 0.00000 -0.00004 -0.00004 2.05902 R20 2.45078 -0.00007 -0.00004 -0.00007 -0.00011 2.45067 R21 2.69409 0.00005 0.00002 0.00006 0.00007 2.69416 R22 1.81805 -0.00003 0.00001 -0.00011 -0.00009 1.81795 A1 1.89283 0.00000 0.00000 -0.00003 -0.00003 1.89281 A2 1.88906 -0.00001 0.00000 -0.00002 -0.00002 1.88904 A3 1.94515 0.00001 -0.00002 0.00009 0.00007 1.94522 A4 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A5 1.91248 0.00000 0.00000 -0.00002 -0.00002 1.91245 A6 1.92848 0.00000 0.00002 -0.00002 0.00000 1.92848 A7 1.99033 -0.00001 0.00001 -0.00006 -0.00004 1.99028 A8 1.94867 0.00001 0.00002 0.00005 0.00007 1.94874 A9 1.79309 0.00000 0.00000 -0.00003 -0.00003 1.79306 A10 1.92797 0.00000 -0.00001 0.00004 0.00003 1.92800 A11 1.91796 0.00000 -0.00002 0.00000 -0.00002 1.91794 A12 1.87818 -0.00001 -0.00001 -0.00001 -0.00001 1.87817 A13 1.88968 0.00001 -0.00001 0.00008 0.00007 1.88975 A14 1.86382 0.00000 0.00001 -0.00007 -0.00006 1.86376 A15 2.05564 -0.00001 0.00002 -0.00008 -0.00006 2.05558 A16 1.86870 0.00000 -0.00001 0.00005 0.00004 1.86874 A17 1.90091 0.00000 0.00000 0.00001 0.00001 1.90092 A18 1.87682 0.00001 0.00001 0.00001 0.00001 1.87683 A19 1.92625 0.00000 0.00001 -0.00005 -0.00004 1.92621 A20 2.00136 0.00000 -0.00002 0.00000 -0.00002 2.00134 A21 1.91034 0.00000 0.00000 0.00006 0.00007 1.91040 A22 1.91841 0.00000 0.00000 -0.00008 -0.00008 1.91833 A23 1.87741 0.00000 0.00002 0.00001 0.00003 1.87744 A24 1.82377 0.00000 0.00000 0.00006 0.00006 1.82383 A25 1.92313 0.00000 -0.00001 -0.00002 -0.00003 1.92310 A26 1.93082 0.00000 -0.00003 0.00009 0.00006 1.93088 A27 1.92423 0.00000 0.00003 -0.00007 -0.00004 1.92420 A28 1.88371 0.00000 0.00000 0.00002 0.00003 1.88374 A29 1.89924 0.00000 0.00001 -0.00006 -0.00005 1.89920 A30 1.90188 0.00000 -0.00001 0.00003 0.00002 1.90190 A31 1.91156 0.00000 0.00000 -0.00001 -0.00001 1.91154 A32 1.93097 0.00000 0.00000 0.00002 0.00003 1.93100 A33 1.92758 0.00001 0.00000 0.00004 0.00004 1.92763 A34 1.89761 0.00000 0.00000 -0.00002 -0.00003 1.89758 A35 1.89521 0.00000 0.00000 -0.00001 -0.00002 1.89520 A36 1.90028 0.00000 0.00000 -0.00002 -0.00002 1.90026 A37 1.98054 -0.00004 -0.00004 -0.00004 -0.00007 1.98047 A38 1.89253 0.00005 0.00004 0.00008 0.00012 1.89265 A39 1.76332 0.00003 0.00004 0.00009 0.00012 1.76344 D1 1.13172 0.00000 0.00011 -0.00041 -0.00030 1.13142 D2 -2.95094 0.00000 0.00013 -0.00036 -0.00023 -2.95117 D3 -0.94287 0.00000 0.00013 -0.00037 -0.00023 -0.94311 D4 -0.96341 0.00000 0.00013 -0.00043 -0.00030 -0.96370 D5 1.23712 0.00000 0.00015 -0.00038 -0.00023 1.23689 D6 -3.03800 0.00000 0.00015 -0.00038 -0.00023 -3.03822 D7 -3.05041 0.00000 0.00011 -0.00039 -0.00028 -3.05069 D8 -0.84988 0.00000 0.00013 -0.00035 -0.00021 -0.85009 D9 1.15819 0.00000 0.00013 -0.00035 -0.00021 1.15797 D10 -2.94266 0.00001 0.00001 0.00010 0.00011 -2.94254 D11 1.33356 0.00000 0.00003 0.00004 0.00007 1.33363 D12 -0.77778 0.00000 0.00000 0.00014 0.00014 -0.77764 D13 1.12919 0.00000 -0.00002 0.00005 0.00002 1.12921 D14 -0.87778 0.00000 -0.00001 -0.00002 -0.00002 -0.87780 D15 -2.98913 0.00000 -0.00003 0.00008 0.00005 -2.98908 D16 -0.94052 0.00000 0.00000 0.00004 0.00004 -0.94048 D17 -2.94748 0.00000 0.00002 -0.00003 -0.00001 -2.94749 D18 1.22435 0.00000 0.00000 0.00007 0.00007 1.22442 D19 -1.06856 0.00000 0.00005 -0.00043 -0.00039 -1.06895 D20 3.12311 0.00000 0.00005 -0.00041 -0.00036 3.12274 D21 1.01789 0.00000 0.00004 -0.00043 -0.00039 1.01750 D22 1.16577 0.00000 0.00007 -0.00043 -0.00036 1.16541 D23 -0.92575 0.00000 0.00008 -0.00042 -0.00034 -0.92609 D24 -3.03097 0.00000 0.00007 -0.00043 -0.00036 -3.03133 D25 -3.02362 0.00000 0.00004 -0.00042 -0.00038 -3.02400 D26 1.16805 0.00000 0.00004 -0.00040 -0.00036 1.16769 D27 -0.93717 0.00000 0.00004 -0.00042 -0.00038 -0.93755 D28 -3.11355 0.00000 -0.00012 0.00023 0.00011 -3.11343 D29 1.04509 0.00000 -0.00013 0.00032 0.00019 1.04528 D30 -1.05503 0.00000 -0.00010 0.00028 0.00017 -1.05486 D31 0.96005 -0.00001 -0.00016 0.00010 -0.00007 0.95998 D32 -1.21771 0.00000 -0.00015 0.00025 0.00009 -1.21762 D33 3.02305 0.00000 -0.00014 0.00012 -0.00002 3.02303 D34 3.11929 0.00000 -0.00017 0.00016 -0.00001 3.11928 D35 0.94153 0.00000 -0.00016 0.00031 0.00015 0.94169 D36 -1.10089 0.00000 -0.00015 0.00019 0.00004 -1.10085 D37 -1.14456 0.00000 -0.00019 0.00024 0.00005 -1.14451 D38 2.96087 0.00001 -0.00017 0.00039 0.00021 2.96108 D39 0.91844 0.00000 -0.00016 0.00026 0.00010 0.91854 D40 1.13821 0.00000 -0.00033 0.00083 0.00049 1.13870 D41 -0.94336 0.00000 -0.00031 0.00075 0.00044 -0.94292 D42 -3.04830 0.00000 -0.00030 0.00070 0.00040 -3.04790 D43 -1.04367 0.00001 -0.00032 0.00096 0.00064 -1.04303 D44 -3.12524 0.00000 -0.00030 0.00089 0.00058 -3.12466 D45 1.05301 0.00000 -0.00030 0.00083 0.00054 1.05355 D46 -3.05371 0.00001 -0.00034 0.00095 0.00061 -3.05310 D47 1.14790 0.00000 -0.00032 0.00087 0.00055 1.14846 D48 -0.95703 0.00000 -0.00031 0.00082 0.00051 -0.95652 D49 -1.16653 -0.00001 -0.00019 0.00000 -0.00018 -1.16671 D50 0.92668 0.00000 -0.00017 -0.00001 -0.00018 0.92649 D51 2.96526 -0.00001 -0.00017 -0.00006 -0.00023 2.96503 D52 -1.92183 -0.00001 -0.00060 -0.00092 -0.00152 -1.92335 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001994 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-4.605806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665434 -0.308387 2.183026 2 6 0 -1.148208 -1.016675 1.511366 3 1 0 -0.594809 -1.954575 1.543628 4 1 0 -2.158488 -1.197551 1.875758 5 6 0 -1.182692 -0.495051 0.085616 6 6 0 0.195642 -0.332251 -0.550469 7 1 0 0.080019 0.230192 -1.478293 8 1 0 0.536919 -1.331264 -0.822260 9 6 0 1.293643 0.316525 0.287784 10 1 0 1.414052 -0.216521 1.235956 11 6 0 1.098879 1.797251 0.548961 12 1 0 0.214276 1.957197 1.161675 13 1 0 0.960610 2.337325 -0.387262 14 1 0 1.964371 2.205293 1.068477 15 6 0 -2.080030 -1.343403 -0.800419 16 1 0 -1.697181 -2.362684 -0.836734 17 1 0 -2.107640 -0.944401 -1.812367 18 1 0 -3.094322 -1.367338 -0.403131 19 8 0 -1.827909 0.831891 0.238418 20 8 0 -1.993439 1.458211 -0.885020 21 8 0 2.535737 0.237321 -0.411937 22 8 0 2.920304 -1.133042 -0.494407 23 1 0 3.676653 -1.148175 0.099889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088976 0.000000 3 H 1.767414 1.089471 0.000000 4 H 1.764720 1.089111 1.768753 0.000000 5 C 2.168301 1.518567 2.145138 2.156453 0.000000 6 C 2.866010 2.554512 2.764414 3.489591 1.526733 7 H 3.775054 3.464287 3.789539 4.277736 2.136874 8 H 3.394654 2.895588 2.695691 3.816071 2.116733 9 C 2.796505 3.039278 3.209562 4.090391 2.613765 10 H 2.286841 2.698383 2.674139 3.759629 2.853759 11 C 3.196354 3.727439 4.234872 4.619488 3.267247 12 H 2.636270 3.289766 4.012788 4.011528 3.020421 13 H 4.031153 4.393315 4.956618 5.229281 3.583254 14 H 3.804824 4.501708 4.907105 5.406387 4.261676 15 C 3.460244 2.513841 2.841473 2.681297 1.519860 16 H 3.795206 2.761646 2.654788 2.987967 2.145573 17 H 4.295072 3.460194 3.817305 3.697153 2.158654 18 H 3.702578 2.752385 3.222155 2.469402 2.157333 19 O 2.536352 2.345120 3.314891 2.628459 1.483383 20 O 3.781186 3.547131 4.416062 3.834345 2.326945 21 O 4.156817 4.340858 4.292896 5.415547 3.822387 22 O 4.550409 4.537561 4.145422 5.604995 4.192618 23 H 4.888601 5.028801 4.580398 6.099591 4.903061 6 7 8 9 10 6 C 0.000000 7 H 1.091133 0.000000 8 H 1.090123 1.754219 0.000000 9 C 1.526167 2.144613 2.126039 0.000000 10 H 2.165463 3.057179 2.499654 1.094379 0.000000 11 C 2.561126 2.757447 3.461742 1.516145 2.150947 12 H 2.858909 3.157532 3.854099 2.149541 2.483955 13 H 2.781807 2.530967 3.718505 2.156439 3.059832 14 H 3.491206 3.733343 4.256730 2.151001 2.489193 15 C 2.502715 2.757087 2.617068 3.914233 4.198249 16 H 2.790588 3.208278 2.460740 4.169860 4.310665 17 H 2.696706 2.505420 2.850205 4.191575 4.714276 18 H 3.452097 3.712751 3.655528 4.750473 4.933196 19 O 2.464210 2.636158 3.375899 3.164195 3.550290 20 O 2.847763 2.481780 3.766672 3.672032 4.349052 21 O 2.412394 2.677259 2.573732 1.427823 2.044431 22 O 2.840456 3.300554 2.413981 2.314972 2.470417 23 H 3.634024 4.162491 3.277470 2.803459 2.697774 11 12 13 14 15 11 C 0.000000 12 H 1.087899 0.000000 13 H 1.089639 1.760886 0.000000 14 H 1.088794 1.770048 1.773174 0.000000 15 C 4.667976 4.472988 4.792071 5.695893 0.000000 16 H 5.200304 5.129199 5.418114 6.156558 1.089415 17 H 4.834697 4.759779 4.713259 5.899247 1.088120 18 H 5.338917 4.944489 5.492472 6.365509 1.089587 19 O 3.097491 2.507836 3.230116 4.117842 2.423768 20 O 3.425446 3.051549 3.122019 4.476443 2.804228 21 O 2.328362 3.289895 2.625195 2.528043 4.894375 22 O 3.604556 4.428857 3.986894 3.808004 5.014104 23 H 3.939812 4.770616 4.445550 3.887907 5.829928 16 17 18 19 20 16 H 0.000000 17 H 1.769707 0.000000 18 H 1.769386 1.771543 0.000000 19 O 3.373181 2.727487 2.617631 0.000000 20 O 3.832667 2.577898 3.070486 1.296838 0.000000 21 O 4.985787 4.991855 5.854278 4.451728 4.714638 22 O 4.790656 5.201234 6.019880 5.190715 5.568845 23 H 5.588416 6.095597 6.793170 5.851500 6.317692 21 22 23 21 O 0.000000 22 O 1.425688 0.000000 23 H 1.866348 0.962019 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 -0.688237 -0.230587 2.219926 2 6 0 -1.166871 -0.964109 1.572837 3 1 0 -0.614025 -1.900134 1.644721 4 1 0 -2.179569 -1.130749 1.937304 5 6 0 -1.191875 -0.497646 0.127904 6 6 0 0.190635 -0.359547 -0.504953 7 1 0 0.081263 0.166845 -1.454437 8 1 0 0.533325 -1.368299 -0.735928 9 6 0 1.283376 0.320846 0.314905 10 1 0 1.397412 -0.175388 1.283623 11 6 0 1.087435 1.810534 0.517723 12 1 0 0.198912 1.993993 1.118051 13 1 0 0.955463 2.314251 -0.439442 14 1 0 1.949665 2.238147 1.026818 15 6 0 -2.083715 -1.379324 -0.730724 16 1 0 -1.700997 -2.399286 -0.725350 17 1 0 -2.104586 -1.019494 -1.757413 18 1 0 -3.100584 -1.387873 -0.339440 19 8 0 -1.837607 0.834252 0.225396 20 8 0 -1.995586 1.416962 -0.922333 21 8 0 2.529977 0.214690 -0.373132 22 8 0 2.914592 -1.157868 -0.400379 23 1 0 3.667044 -1.150233 0.198986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427795 0.8355650 0.7270481 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 603.6621935157 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 = 603.6460132008 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000013 -0.000028 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) = -537.185420304 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -0.000001228 0.000000968 0.000000473 2 6 -0.000004059 -0.000004936 -0.000000948 3 1 0.000001888 -0.000003557 0.000000385 4 1 -0.000003194 -0.000000060 0.000001103 5 6 -0.000009396 0.000007011 0.000000560 6 6 0.000008153 -0.000003234 -0.000005897 7 1 0.000000053 0.000000094 -0.000003080 8 1 0.000002292 -0.000004665 -0.000003978 9 6 0.000001914 -0.000011044 0.000008142 10 1 0.000003114 0.000000186 -0.000000124 11 6 0.000005923 0.000005042 -0.000008566 12 1 -0.000000928 -0.000002781 0.000002364 13 1 -0.000000537 0.000002880 -0.000000535 14 1 0.000003122 0.000002339 0.000002055 15 6 0.000002779 0.000001655 0.000008491 16 1 0.000002284 -0.000004251 -0.000001092 17 1 0.000002434 0.000003513 -0.000001528 18 1 -0.000002283 -0.000000640 0.000001828 19 8 -0.000006275 0.000005594 -0.000010672 20 8 0.000002485 -0.000005848 0.000009365 21 8 0.000000921 0.000023389 0.000001518 22 8 -0.000016478 -0.000020255 -0.000008308 23 1 0.000007018 0.000008599 0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023389 RMS 0.000006252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024120 RMS 0.000004776 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.93D-08 DEPred=-4.61D-08 R= 8.54D-01 Trust test= 8.54D-01 RLast= 2.68D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00211 0.00277 0.00363 0.00403 0.00528 Eigenvalues --- 0.00572 0.00863 0.01165 0.03429 0.03897 Eigenvalues --- 0.04315 0.04772 0.05167 0.05553 0.05590 Eigenvalues --- 0.05604 0.05678 0.05715 0.05750 0.06124 Eigenvalues --- 0.07801 0.08333 0.09110 0.12750 0.15639 Eigenvalues --- 0.15767 0.15951 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.16058 0.16148 0.16762 0.16932 Eigenvalues --- 0.17022 0.17833 0.21282 0.25149 0.25955 Eigenvalues --- 0.28474 0.29011 0.29501 0.29827 0.30193 Eigenvalues --- 0.31376 0.33772 0.34066 0.34139 0.34180 Eigenvalues --- 0.34198 0.34204 0.34224 0.34244 0.34283 Eigenvalues --- 0.34465 0.34648 0.35285 0.36357 0.37689 Eigenvalues --- 0.42310 0.51871 0.56985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.96396933D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87325 0.12957 0.00527 -0.00086 -0.00723 Iteration 1 RMS(Cart)= 0.00021693 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 0.00000 0.00001 -0.00001 0.00000 2.05786 R2 2.05880 0.00000 0.00001 0.00000 0.00000 2.05881 R3 2.05812 0.00000 0.00001 0.00000 0.00000 2.05813 R4 2.86967 0.00000 -0.00001 0.00002 0.00002 2.86969 R5 2.88511 0.00002 0.00001 0.00003 0.00004 2.88515 R6 2.87212 -0.00001 -0.00001 -0.00001 -0.00002 2.87210 R7 2.80319 0.00000 0.00002 -0.00002 -0.00001 2.80318 R8 2.06194 0.00000 0.00001 0.00000 0.00000 2.06194 R9 2.06003 0.00001 0.00001 0.00000 0.00001 2.06004 R10 2.88404 0.00001 0.00001 0.00001 0.00002 2.88405 R11 2.06808 0.00000 0.00001 -0.00002 -0.00001 2.06807 R12 2.86510 0.00001 0.00000 0.00002 0.00002 2.86512 R13 2.69819 -0.00001 0.00000 -0.00001 -0.00001 2.69819 R14 2.05583 0.00000 0.00001 -0.00001 0.00000 2.05583 R15 2.05912 0.00000 0.00001 -0.00001 0.00000 2.05912 R16 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R17 2.05870 0.00000 0.00001 0.00000 0.00001 2.05870 R18 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R19 2.05902 0.00000 0.00001 -0.00001 0.00000 2.05902 R20 2.45067 -0.00001 0.00003 -0.00005 -0.00002 2.45065 R21 2.69416 0.00001 -0.00001 0.00006 0.00005 2.69421 R22 1.81795 0.00001 0.00002 -0.00002 0.00000 1.81796 A1 1.89281 0.00000 0.00001 0.00000 0.00000 1.89281 A2 1.88904 0.00000 0.00000 -0.00002 -0.00001 1.88903 A3 1.94522 0.00000 -0.00001 0.00002 0.00001 1.94523 A4 1.89474 0.00000 0.00000 0.00000 0.00000 1.89474 A5 1.91245 0.00000 0.00000 0.00000 0.00000 1.91245 A6 1.92848 0.00000 0.00000 0.00000 -0.00001 1.92848 A7 1.99028 0.00001 0.00001 0.00003 0.00004 1.99033 A8 1.94874 -0.00001 -0.00001 -0.00003 -0.00004 1.94871 A9 1.79306 0.00000 0.00000 0.00001 0.00002 1.79307 A10 1.92800 0.00000 0.00000 -0.00002 -0.00003 1.92797 A11 1.91794 0.00000 0.00000 0.00002 0.00002 1.91797 A12 1.87817 0.00000 0.00000 -0.00002 -0.00001 1.87816 A13 1.88975 0.00000 -0.00001 0.00000 -0.00001 1.88975 A14 1.86376 0.00000 0.00001 -0.00002 -0.00001 1.86375 A15 2.05558 0.00001 0.00001 0.00004 0.00005 2.05562 A16 1.86874 0.00000 0.00000 -0.00002 -0.00002 1.86872 A17 1.90092 0.00000 0.00000 -0.00001 -0.00002 1.90090 A18 1.87683 0.00000 0.00000 0.00000 0.00000 1.87684 A19 1.92621 0.00000 0.00001 0.00002 0.00003 1.92624 A20 2.00134 0.00001 0.00001 0.00002 0.00003 2.00137 A21 1.91040 0.00000 -0.00001 -0.00003 -0.00003 1.91037 A22 1.91833 0.00000 0.00001 0.00000 0.00001 1.91835 A23 1.87744 0.00000 0.00000 -0.00001 -0.00001 1.87743 A24 1.82383 0.00000 -0.00002 -0.00002 -0.00004 1.82380 A25 1.92310 -0.00001 0.00001 -0.00004 -0.00004 1.92307 A26 1.93088 0.00000 0.00000 0.00004 0.00004 1.93092 A27 1.92420 0.00000 0.00000 0.00000 0.00000 1.92419 A28 1.88374 0.00000 0.00000 0.00002 0.00001 1.88375 A29 1.89920 0.00000 0.00001 -0.00002 -0.00001 1.89919 A30 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A31 1.91154 0.00000 0.00000 0.00000 0.00000 1.91155 A32 1.93100 -0.00001 -0.00001 -0.00002 -0.00003 1.93097 A33 1.92763 0.00000 -0.00001 0.00002 0.00001 1.92764 A34 1.89758 0.00000 0.00001 -0.00001 0.00000 1.89758 A35 1.89520 0.00000 0.00000 0.00000 0.00001 1.89520 A36 1.90026 0.00000 0.00000 0.00001 0.00001 1.90027 A37 1.98047 0.00000 0.00000 -0.00002 -0.00002 1.98045 A38 1.89265 -0.00002 -0.00001 -0.00007 -0.00008 1.89257 A39 1.76344 -0.00002 -0.00001 -0.00007 -0.00008 1.76336 D1 1.13142 0.00000 0.00001 0.00003 0.00004 1.13146 D2 -2.95117 0.00000 0.00000 0.00000 0.00000 -2.95117 D3 -0.94311 0.00000 0.00000 -0.00002 -0.00002 -0.94313 D4 -0.96370 0.00000 0.00001 0.00002 0.00003 -0.96368 D5 1.23689 0.00000 0.00000 -0.00001 -0.00001 1.23688 D6 -3.03822 0.00000 -0.00001 -0.00003 -0.00003 -3.03826 D7 -3.05069 0.00000 0.00001 0.00002 0.00003 -3.05066 D8 -0.85009 0.00000 0.00000 -0.00001 -0.00001 -0.85010 D9 1.15797 0.00000 0.00000 -0.00003 -0.00003 1.15794 D10 -2.94254 0.00000 -0.00003 -0.00020 -0.00023 -2.94277 D11 1.33363 0.00000 -0.00003 -0.00017 -0.00020 1.33343 D12 -0.77764 0.00000 -0.00004 -0.00018 -0.00022 -0.77787 D13 1.12921 0.00000 -0.00002 -0.00017 -0.00019 1.12903 D14 -0.87780 0.00000 -0.00001 -0.00014 -0.00015 -0.87796 D15 -2.98908 0.00000 -0.00003 -0.00016 -0.00018 -2.98926 D16 -0.94048 0.00000 -0.00002 -0.00015 -0.00016 -0.94064 D17 -2.94749 0.00000 -0.00001 -0.00012 -0.00013 -2.94763 D18 1.22442 0.00000 -0.00003 -0.00013 -0.00016 1.22426 D19 -1.06895 0.00000 0.00005 -0.00022 -0.00017 -1.06912 D20 3.12274 0.00000 0.00004 -0.00020 -0.00016 3.12259 D21 1.01750 0.00000 0.00005 -0.00021 -0.00016 1.01734 D22 1.16541 0.00000 0.00005 -0.00022 -0.00017 1.16524 D23 -0.92609 0.00000 0.00004 -0.00019 -0.00015 -0.92624 D24 -3.03133 0.00000 0.00005 -0.00020 -0.00015 -3.03148 D25 -3.02400 0.00000 0.00005 -0.00022 -0.00017 -3.02417 D26 1.16769 0.00000 0.00004 -0.00019 -0.00015 1.16754 D27 -0.93755 0.00000 0.00005 -0.00020 -0.00015 -0.93770 D28 -3.11343 0.00000 -0.00007 0.00000 -0.00007 -3.11351 D29 1.04528 0.00000 -0.00008 -0.00006 -0.00015 1.04513 D30 -1.05486 0.00000 -0.00008 -0.00003 -0.00011 -1.05497 D31 0.95998 0.00000 0.00001 -0.00006 -0.00006 0.95992 D32 -1.21762 0.00000 -0.00002 -0.00011 -0.00013 -1.21774 D33 3.02303 0.00000 0.00000 -0.00008 -0.00007 3.02296 D34 3.11928 0.00000 -0.00001 -0.00004 -0.00005 3.11923 D35 0.94169 0.00000 -0.00003 -0.00008 -0.00012 0.94157 D36 -1.10085 0.00000 -0.00001 -0.00005 -0.00007 -1.10091 D37 -1.14451 0.00000 -0.00001 -0.00007 -0.00008 -1.14459 D38 2.96108 0.00000 -0.00004 -0.00011 -0.00015 2.96093 D39 0.91854 0.00000 -0.00002 -0.00008 -0.00010 0.91844 D40 1.13870 0.00000 0.00001 0.00022 0.00022 1.13893 D41 -0.94292 0.00000 0.00001 0.00020 0.00021 -0.94272 D42 -3.04790 0.00000 0.00002 0.00016 0.00018 -3.04772 D43 -1.04303 0.00000 -0.00002 0.00016 0.00014 -1.04289 D44 -3.12466 0.00000 -0.00002 0.00014 0.00013 -3.12453 D45 1.05355 0.00000 -0.00001 0.00011 0.00010 1.05365 D46 -3.05310 0.00000 -0.00001 0.00018 0.00017 -3.05293 D47 1.14846 0.00000 -0.00001 0.00016 0.00015 1.14861 D48 -0.95652 0.00000 0.00000 0.00013 0.00013 -0.95639 D49 -1.16671 0.00000 0.00004 -0.00004 -0.00001 -1.16672 D50 0.92649 0.00000 0.00004 -0.00003 0.00001 0.92650 D51 2.96503 0.00000 0.00004 -0.00004 0.00000 2.96503 D52 -1.92335 0.00000 0.00011 -0.00027 -0.00016 -1.92351 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.471291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5186 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4834 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5262 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5161 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4278 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0881 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2968 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4257 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4499 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.234 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4527 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5605 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5753 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.494 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0349 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6548 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.7346 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4662 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.89 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.6112 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.2748 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.7854 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7758 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0708 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9146 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5345 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3635 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.6685 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.458 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9123 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.5692 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.498 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1857 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.6315 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2485 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9303 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8161 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.9709 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5234 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6382 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4448 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7234 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5869 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8767 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4725 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4406 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.0379 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 64.8253 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -169.0898 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -54.036 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -55.2161 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 70.8687 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -174.0775 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -174.7916 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -48.7067 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.3471 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -168.5952 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 76.4113 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -44.5557 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 64.699 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -50.2945 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -171.2615 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -53.8856 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -168.879 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 70.154 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.2463 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.92 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.2985 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.7729 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.0608 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.6823 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.2626 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 66.9037 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.7178 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.3866 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.8901 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.439 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.0028 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.7642 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 173.2071 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.7218 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.9547 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -63.074 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.5757 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.6573 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 52.6286 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.2429 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.0256 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -174.6318 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.7615 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.0299 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.3639 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -174.9298 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 65.8017 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -54.8045 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -66.8478 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 53.0842 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 169.8837 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -110.2001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665434 -0.308387 2.183026 2 6 0 -1.148208 -1.016675 1.511366 3 1 0 -0.594809 -1.954575 1.543628 4 1 0 -2.158488 -1.197551 1.875758 5 6 0 -1.182692 -0.495051 0.085616 6 6 0 0.195642 -0.332251 -0.550469 7 1 0 0.080019 0.230192 -1.478293 8 1 0 0.536919 -1.331264 -0.822260 9 6 0 1.293643 0.316525 0.287784 10 1 0 1.414052 -0.216521 1.235956 11 6 0 1.098879 1.797251 0.548961 12 1 0 0.214276 1.957197 1.161675 13 1 0 0.960610 2.337325 -0.387262 14 1 0 1.964371 2.205293 1.068477 15 6 0 -2.080030 -1.343403 -0.800419 16 1 0 -1.697181 -2.362684 -0.836734 17 1 0 -2.107640 -0.944401 -1.812367 18 1 0 -3.094322 -1.367338 -0.403131 19 8 0 -1.827909 0.831891 0.238418 20 8 0 -1.993439 1.458211 -0.885020 21 8 0 2.535737 0.237321 -0.411937 22 8 0 2.920304 -1.133042 -0.494407 23 1 0 3.676653 -1.148175 0.099889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088976 0.000000 3 H 1.767414 1.089471 0.000000 4 H 1.764720 1.089111 1.768753 0.000000 5 C 2.168301 1.518567 2.145138 2.156453 0.000000 6 C 2.866010 2.554512 2.764414 3.489591 1.526733 7 H 3.775054 3.464287 3.789539 4.277736 2.136874 8 H 3.394654 2.895588 2.695691 3.816071 2.116733 9 C 2.796505 3.039278 3.209562 4.090391 2.613765 10 H 2.286841 2.698383 2.674139 3.759629 2.853759 11 C 3.196354 3.727439 4.234872 4.619488 3.267247 12 H 2.636270 3.289766 4.012788 4.011528 3.020421 13 H 4.031153 4.393315 4.956618 5.229281 3.583254 14 H 3.804824 4.501708 4.907105 5.406387 4.261676 15 C 3.460244 2.513841 2.841473 2.681297 1.519860 16 H 3.795206 2.761646 2.654788 2.987967 2.145573 17 H 4.295072 3.460194 3.817305 3.697153 2.158654 18 H 3.702578 2.752385 3.222155 2.469402 2.157333 19 O 2.536352 2.345120 3.314891 2.628459 1.483383 20 O 3.781186 3.547131 4.416062 3.834345 2.326945 21 O 4.156817 4.340858 4.292896 5.415547 3.822387 22 O 4.550409 4.537561 4.145422 5.604995 4.192618 23 H 4.888601 5.028801 4.580398 6.099591 4.903061 6 7 8 9 10 6 C 0.000000 7 H 1.091133 0.000000 8 H 1.090123 1.754219 0.000000 9 C 1.526167 2.144613 2.126039 0.000000 10 H 2.165463 3.057179 2.499654 1.094379 0.000000 11 C 2.561126 2.757447 3.461742 1.516145 2.150947 12 H 2.858909 3.157532 3.854099 2.149541 2.483955 13 H 2.781807 2.530967 3.718505 2.156439 3.059832 14 H 3.491206 3.733343 4.256730 2.151001 2.489193 15 C 2.502715 2.757087 2.617068 3.914233 4.198249 16 H 2.790588 3.208278 2.460740 4.169860 4.310665 17 H 2.696706 2.505420 2.850205 4.191575 4.714276 18 H 3.452097 3.712751 3.655528 4.750473 4.933196 19 O 2.464210 2.636158 3.375899 3.164195 3.550290 20 O 2.847763 2.481780 3.766672 3.672032 4.349052 21 O 2.412394 2.677259 2.573732 1.427823 2.044431 22 O 2.840456 3.300554 2.413981 2.314972 2.470417 23 H 3.634024 4.162491 3.277470 2.803459 2.697774 11 12 13 14 15 11 C 0.000000 12 H 1.087899 0.000000 13 H 1.089639 1.760886 0.000000 14 H 1.088794 1.770048 1.773174 0.000000 15 C 4.667976 4.472988 4.792071 5.695893 0.000000 16 H 5.200304 5.129199 5.418114 6.156558 1.089415 17 H 4.834697 4.759779 4.713259 5.899247 1.088120 18 H 5.338917 4.944489 5.492472 6.365509 1.089587 19 O 3.097491 2.507836 3.230116 4.117842 2.423768 20 O 3.425446 3.051549 3.122019 4.476443 2.804228 21 O 2.328362 3.289895 2.625195 2.528043 4.894375 22 O 3.604556 4.428857 3.986894 3.808004 5.014104 23 H 3.939812 4.770616 4.445550 3.887907 5.829928 16 17 18 19 20 16 H 0.000000 17 H 1.769707 0.000000 18 H 1.769386 1.771543 0.000000 19 O 3.373181 2.727487 2.617631 0.000000 20 O 3.832667 2.577898 3.070486 1.296838 0.000000 21 O 4.985787 4.991855 5.854278 4.451728 4.714638 22 O 4.790656 5.201234 6.019880 5.190715 5.568845 23 H 5.588416 6.095597 6.793170 5.851500 6.317692 21 22 23 21 O 0.000000 22 O 1.425688 0.000000 23 H 1.866348 0.962019 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 -0.688237 -0.230587 2.219926 2 6 0 -1.166871 -0.964109 1.572837 3 1 0 -0.614025 -1.900134 1.644721 4 1 0 -2.179569 -1.130749 1.937304 5 6 0 -1.191875 -0.497646 0.127904 6 6 0 0.190635 -0.359547 -0.504953 7 1 0 0.081263 0.166845 -1.454437 8 1 0 0.533325 -1.368299 -0.735928 9 6 0 1.283376 0.320846 0.314905 10 1 0 1.397412 -0.175388 1.283623 11 6 0 1.087435 1.810534 0.517723 12 1 0 0.198912 1.993993 1.118051 13 1 0 0.955463 2.314251 -0.439442 14 1 0 1.949665 2.238147 1.026818 15 6 0 -2.083715 -1.379324 -0.730724 16 1 0 -1.700997 -2.399286 -0.725350 17 1 0 -2.104586 -1.019494 -1.757413 18 1 0 -3.100584 -1.387873 -0.339440 19 8 0 -1.837607 0.834252 0.225396 20 8 0 -1.995586 1.416962 -0.922333 21 8 0 2.529977 0.214690 -0.373132 22 8 0 2.914592 -1.157868 -0.400379 23 1 0 3.667044 -1.150233 0.198986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427795 0.8355650 0.7270481 ********************************************************************** 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 -- -19.36841 -19.31904 -19.31514 -19.31411 -10.36748 Alpha occ. eigenvalues -- -10.34790 -10.29349 -10.28975 -10.28686 -10.27951 Alpha occ. eigenvalues -- -1.30520 -1.23955 -1.02591 -0.99515 -0.89386 Alpha occ. eigenvalues -- -0.85687 -0.81098 -0.79997 -0.70704 -0.67118 Alpha occ. eigenvalues -- -0.62962 -0.61531 -0.60438 -0.58469 -0.57342 Alpha occ. eigenvalues -- -0.55605 -0.53502 -0.51530 -0.50322 -0.49732 Alpha occ. eigenvalues -- -0.48446 -0.48142 -0.47248 -0.45718 -0.44710 Alpha occ. eigenvalues -- -0.43548 -0.42481 -0.39298 -0.36329 -0.36167 Alpha occ. eigenvalues -- -0.35581 Alpha virt. eigenvalues -- 0.02557 0.03357 0.03704 0.04141 0.05171 Alpha virt. eigenvalues -- 0.05427 0.05507 0.06015 0.06608 0.07492 Alpha virt. eigenvalues -- 0.07811 0.08277 0.08678 0.09885 0.10184 Alpha virt. eigenvalues -- 0.10669 0.10991 0.11538 0.12260 0.12699 Alpha virt. eigenvalues -- 0.12879 0.12963 0.13587 0.13637 0.14057 Alpha virt. eigenvalues -- 0.14631 0.15035 0.15318 0.15668 0.16386 Alpha virt. eigenvalues -- 0.16591 0.16903 0.17158 0.18121 0.18583 Alpha virt. eigenvalues -- 0.18859 0.19500 0.19978 0.20521 0.20638 Alpha virt. eigenvalues -- 0.21073 0.22114 0.22284 0.23074 0.23382 Alpha virt. eigenvalues -- 0.23621 0.24072 0.24782 0.25026 0.25595 Alpha virt. eigenvalues -- 0.26208 0.26403 0.26636 0.26998 0.27581 Alpha virt. eigenvalues -- 0.28318 0.28791 0.28940 0.29161 0.29710 Alpha virt. eigenvalues -- 0.30318 0.30807 0.30879 0.31896 0.32265 Alpha virt. eigenvalues -- 0.32805 0.32957 0.33416 0.33865 0.34369 Alpha virt. eigenvalues -- 0.34956 0.35444 0.35725 0.36131 0.36842 Alpha virt. eigenvalues -- 0.37343 0.37652 0.38133 0.38306 0.38564 Alpha virt. eigenvalues -- 0.38973 0.39871 0.40026 0.40209 0.40562 Alpha virt. eigenvalues -- 0.40934 0.41683 0.41970 0.42523 0.42766 Alpha virt. eigenvalues -- 0.43320 0.43575 0.43958 0.44066 0.45332 Alpha virt. eigenvalues -- 0.45477 0.45921 0.46193 0.46275 0.46995 Alpha virt. eigenvalues -- 0.47657 0.48177 0.48780 0.49079 0.49801 Alpha virt. eigenvalues -- 0.50378 0.50544 0.50957 0.51160 0.51613 Alpha virt. eigenvalues -- 0.52761 0.53017 0.53744 0.53925 0.54555 Alpha virt. eigenvalues -- 0.54644 0.55142 0.55625 0.56076 0.56297 Alpha virt. eigenvalues -- 0.57190 0.58155 0.58360 0.58711 0.59031 Alpha virt. eigenvalues -- 0.59749 0.60292 0.61178 0.61252 0.61495 Alpha virt. eigenvalues -- 0.62561 0.63226 0.63616 0.64205 0.64536 Alpha virt. eigenvalues -- 0.65931 0.66544 0.66697 0.67615 0.68207 Alpha virt. eigenvalues -- 0.68737 0.69176 0.69517 0.71166 0.71825 Alpha virt. eigenvalues -- 0.72447 0.72842 0.73327 0.74259 0.74915 Alpha virt. eigenvalues -- 0.75138 0.76033 0.76390 0.77387 0.77878 Alpha virt. eigenvalues -- 0.78435 0.79262 0.79479 0.80367 0.80689 Alpha virt. eigenvalues -- 0.81084 0.81407 0.81747 0.82332 0.83214 Alpha virt. eigenvalues -- 0.84276 0.84681 0.85414 0.85540 0.85650 Alpha virt. eigenvalues -- 0.86337 0.87692 0.88134 0.88499 0.89333 Alpha virt. eigenvalues -- 0.89479 0.90362 0.90870 0.91216 0.91624 Alpha virt. eigenvalues -- 0.92400 0.92905 0.93255 0.93722 0.93955 Alpha virt. eigenvalues -- 0.94403 0.94988 0.96082 0.96299 0.96896 Alpha virt. eigenvalues -- 0.97143 0.97881 0.98198 0.98742 0.99524 Alpha virt. eigenvalues -- 1.00078 1.00424 1.01525 1.01707 1.02404 Alpha virt. eigenvalues -- 1.02643 1.03568 1.04065 1.04851 1.04993 Alpha virt. eigenvalues -- 1.05530 1.06731 1.06883 1.08588 1.09054 Alpha virt. eigenvalues -- 1.09508 1.09892 1.10826 1.11199 1.12128 Alpha virt. eigenvalues -- 1.12323 1.12811 1.13087 1.13765 1.14784 Alpha virt. eigenvalues -- 1.14987 1.16186 1.16481 1.16861 1.17055 Alpha virt. eigenvalues -- 1.17987 1.18432 1.19809 1.20891 1.21638 Alpha virt. eigenvalues -- 1.22214 1.22384 1.23516 1.23887 1.24969 Alpha virt. eigenvalues -- 1.25390 1.26359 1.27231 1.27578 1.28862 Alpha virt. eigenvalues -- 1.29313 1.30390 1.30717 1.31694 1.32221 Alpha virt. eigenvalues -- 1.33539 1.33964 1.34182 1.34757 1.35441 Alpha virt. eigenvalues -- 1.36528 1.37453 1.38386 1.38741 1.39011 Alpha virt. eigenvalues -- 1.39797 1.40241 1.40655 1.42349 1.42736 Alpha virt. eigenvalues -- 1.43008 1.43969 1.44658 1.44811 1.45711 Alpha virt. eigenvalues -- 1.47030 1.47172 1.48791 1.49211 1.49608 Alpha virt. eigenvalues -- 1.50675 1.50877 1.52412 1.52797 1.53811 Alpha virt. eigenvalues -- 1.53830 1.54465 1.54482 1.55483 1.56369 Alpha virt. eigenvalues -- 1.57502 1.58131 1.58523 1.59688 1.59996 Alpha virt. eigenvalues -- 1.60267 1.61105 1.61885 1.62368 1.62831 Alpha virt. eigenvalues -- 1.63205 1.64139 1.64971 1.65720 1.66092 Alpha virt. eigenvalues -- 1.66929 1.66983 1.67748 1.68061 1.68668 Alpha virt. eigenvalues -- 1.69366 1.69730 1.70920 1.72493 1.72816 Alpha virt. eigenvalues -- 1.73411 1.74171 1.74609 1.75511 1.76558 Alpha virt. eigenvalues -- 1.76814 1.76947 1.77994 1.78994 1.79369 Alpha virt. eigenvalues -- 1.80085 1.80864 1.81601 1.81805 1.82760 Alpha virt. eigenvalues -- 1.83359 1.83737 1.84640 1.85460 1.86726 Alpha virt. eigenvalues -- 1.87426 1.87921 1.88105 1.89385 1.90649 Alpha virt. eigenvalues -- 1.91571 1.91861 1.93790 1.94046 1.95060 Alpha virt. eigenvalues -- 1.95831 1.96052 1.97183 1.97811 1.99667 Alpha virt. eigenvalues -- 2.00011 2.01547 2.02389 2.03188 2.03880 Alpha virt. eigenvalues -- 2.04099 2.04309 2.06041 2.06632 2.07732 Alpha virt. eigenvalues -- 2.08333 2.09523 2.10426 2.11333 2.12167 Alpha virt. eigenvalues -- 2.14060 2.14128 2.14917 2.15428 2.16275 Alpha virt. eigenvalues -- 2.17251 2.17428 2.18612 2.19745 2.20483 Alpha virt. eigenvalues -- 2.20606 2.22373 2.23048 2.23207 2.24855 Alpha virt. eigenvalues -- 2.25124 2.25774 2.26678 2.28981 2.29950 Alpha virt. eigenvalues -- 2.30761 2.32417 2.33163 2.33767 2.34433 Alpha virt. eigenvalues -- 2.35682 2.36385 2.36951 2.37987 2.38781 Alpha virt. eigenvalues -- 2.38864 2.40620 2.41534 2.42645 2.43165 Alpha virt. eigenvalues -- 2.44554 2.46329 2.47275 2.49229 2.50660 Alpha virt. eigenvalues -- 2.50858 2.52905 2.55676 2.56615 2.57486 Alpha virt. eigenvalues -- 2.58338 2.60029 2.60556 2.62796 2.64265 Alpha virt. eigenvalues -- 2.64634 2.65978 2.67784 2.68418 2.71497 Alpha virt. eigenvalues -- 2.72594 2.75814 2.77128 2.77412 2.79888 Alpha virt. eigenvalues -- 2.80777 2.82881 2.83180 2.85953 2.88750 Alpha virt. eigenvalues -- 2.89416 2.91796 2.93256 2.95295 2.96834 Alpha virt. eigenvalues -- 3.00637 3.01911 3.03633 3.04708 3.05387 Alpha virt. eigenvalues -- 3.06114 3.09319 3.12084 3.14400 3.15450 Alpha virt. eigenvalues -- 3.18305 3.20842 3.22448 3.23538 3.24483 Alpha virt. eigenvalues -- 3.25978 3.27628 3.29489 3.30833 3.31875 Alpha virt. eigenvalues -- 3.32648 3.33040 3.34406 3.36633 3.38318 Alpha virt. eigenvalues -- 3.39640 3.41038 3.42148 3.43351 3.46174 Alpha virt. eigenvalues -- 3.46745 3.46937 3.48109 3.49281 3.50201 Alpha virt. eigenvalues -- 3.51244 3.51743 3.52767 3.54026 3.56168 Alpha virt. eigenvalues -- 3.56791 3.57205 3.59569 3.60088 3.61596 Alpha virt. eigenvalues -- 3.61689 3.63011 3.63482 3.64820 3.65455 Alpha virt. eigenvalues -- 3.66260 3.68321 3.68556 3.69806 3.71206 Alpha virt. eigenvalues -- 3.71332 3.73593 3.74152 3.74951 3.75612 Alpha virt. eigenvalues -- 3.76214 3.79111 3.80155 3.81007 3.81456 Alpha virt. eigenvalues -- 3.81780 3.82619 3.83724 3.84168 3.84737 Alpha virt. eigenvalues -- 3.87448 3.88146 3.89442 3.91609 3.92693 Alpha virt. eigenvalues -- 3.93655 3.94268 3.95537 3.96575 3.97160 Alpha virt. eigenvalues -- 3.97781 3.99169 4.00859 4.02592 4.03061 Alpha virt. eigenvalues -- 4.04068 4.05618 4.06569 4.07636 4.07686 Alpha virt. eigenvalues -- 4.09150 4.10540 4.11885 4.12617 4.13049 Alpha virt. eigenvalues -- 4.14325 4.14773 4.16313 4.18257 4.19040 Alpha virt. eigenvalues -- 4.20605 4.22463 4.22939 4.23331 4.24056 Alpha virt. eigenvalues -- 4.25246 4.27951 4.31857 4.32458 4.32831 Alpha virt. eigenvalues -- 4.34458 4.35459 4.36099 4.38135 4.39554 Alpha virt. eigenvalues -- 4.40916 4.42928 4.43461 4.44337 4.46485 Alpha virt. eigenvalues -- 4.48190 4.49902 4.49974 4.53709 4.54294 Alpha virt. eigenvalues -- 4.55775 4.56534 4.57525 4.58331 4.59167 Alpha virt. eigenvalues -- 4.61132 4.62973 4.63087 4.64373 4.65220 Alpha virt. eigenvalues -- 4.66756 4.69162 4.69873 4.70528 4.71177 Alpha virt. eigenvalues -- 4.73101 4.74465 4.74531 4.76080 4.76896 Alpha virt. eigenvalues -- 4.78287 4.80075 4.81085 4.83763 4.84390 Alpha virt. eigenvalues -- 4.84783 4.86478 4.87874 4.88894 4.91406 Alpha virt. eigenvalues -- 4.93713 4.94979 4.95835 4.98620 4.99562 Alpha virt. eigenvalues -- 5.02813 5.03954 5.05191 5.05478 5.06328 Alpha virt. eigenvalues -- 5.07864 5.09081 5.10804 5.11673 5.13038 Alpha virt. eigenvalues -- 5.15392 5.15954 5.17034 5.18396 5.19758 Alpha virt. eigenvalues -- 5.19839 5.20817 5.23449 5.24654 5.25284 Alpha virt. eigenvalues -- 5.26384 5.28362 5.28923 5.29984 5.32081 Alpha virt. eigenvalues -- 5.33064 5.35496 5.35943 5.38357 5.40041 Alpha virt. eigenvalues -- 5.40713 5.43755 5.45635 5.46882 5.49993 Alpha virt. eigenvalues -- 5.50260 5.51682 5.54555 5.56355 5.57962 Alpha virt. eigenvalues -- 5.60679 5.64859 5.65584 5.66865 5.69933 Alpha virt. eigenvalues -- 5.70707 5.73939 5.81322 5.83064 5.86459 Alpha virt. eigenvalues -- 5.87742 5.88751 5.90448 5.91367 5.95728 Alpha virt. eigenvalues -- 5.96629 5.98199 5.99631 6.01773 6.02344 Alpha virt. eigenvalues -- 6.05212 6.07954 6.08511 6.10641 6.11334 Alpha virt. eigenvalues -- 6.14750 6.17634 6.26818 6.29053 6.30488 Alpha virt. eigenvalues -- 6.31310 6.33722 6.38540 6.42531 6.45209 Alpha virt. eigenvalues -- 6.49559 6.52329 6.54282 6.57463 6.58830 Alpha virt. eigenvalues -- 6.59885 6.62657 6.65207 6.65562 6.67440 Alpha virt. eigenvalues -- 6.69802 6.70778 6.72038 6.73807 6.76067 Alpha virt. eigenvalues -- 6.78606 6.81332 6.83428 6.87017 6.88815 Alpha virt. eigenvalues -- 6.90427 6.92111 6.94635 6.97026 7.01895 Alpha virt. eigenvalues -- 7.02804 7.04871 7.09803 7.10595 7.13187 Alpha virt. eigenvalues -- 7.20981 7.22470 7.24083 7.26580 7.28700 Alpha virt. eigenvalues -- 7.36014 7.37310 7.44446 7.49287 7.51259 Alpha virt. eigenvalues -- 7.62448 7.73608 7.83464 7.85731 8.03341 Alpha virt. eigenvalues -- 8.24180 8.37909 8.42466 13.82973 15.03211 Alpha virt. eigenvalues -- 15.62764 16.25558 17.66345 17.85745 17.97765 Alpha virt. eigenvalues -- 18.38358 18.75783 19.81257 Beta occ. eigenvalues -- -19.35939 -19.31513 -19.31411 -19.30234 -10.36782 Beta occ. eigenvalues -- -10.34791 -10.29349 -10.28956 -10.28667 -10.27948 Beta occ. eigenvalues -- -1.27655 -1.23953 -1.02564 -0.97464 -0.87750 Beta occ. eigenvalues -- -0.85190 -0.80989 -0.79933 -0.70459 -0.66314 Beta occ. eigenvalues -- -0.62828 -0.60957 -0.58745 -0.57338 -0.55538 Beta occ. eigenvalues -- -0.54867 -0.52028 -0.50981 -0.49857 -0.49362 Beta occ. eigenvalues -- -0.48100 -0.47952 -0.46683 -0.45359 -0.43591 Beta occ. eigenvalues -- -0.43132 -0.42362 -0.39104 -0.35765 -0.34382 Beta virt. eigenvalues -- -0.02889 0.02557 0.03370 0.03704 0.04161 Beta virt. eigenvalues -- 0.05181 0.05435 0.05528 0.06026 0.06602 Beta virt. eigenvalues -- 0.07526 0.07817 0.08279 0.08685 0.09908 Beta virt. eigenvalues -- 0.10207 0.10698 0.11042 0.11545 0.12287 Beta virt. eigenvalues -- 0.12784 0.12917 0.12979 0.13625 0.13653 Beta virt. eigenvalues -- 0.14062 0.14664 0.15086 0.15337 0.15690 Beta virt. eigenvalues -- 0.16390 0.16646 0.16913 0.17201 0.18323 Beta virt. eigenvalues -- 0.18656 0.19038 0.19625 0.19998 0.20587 Beta virt. eigenvalues -- 0.20730 0.21099 0.22213 0.22488 0.23288 Beta virt. eigenvalues -- 0.23511 0.23683 0.24160 0.24822 0.25078 Beta virt. eigenvalues -- 0.25617 0.26215 0.26461 0.26675 0.27140 Beta virt. eigenvalues -- 0.27885 0.28543 0.28859 0.29052 0.29273 Beta virt. eigenvalues -- 0.29899 0.30386 0.30920 0.30997 0.31931 Beta virt. eigenvalues -- 0.32327 0.32848 0.33012 0.33445 0.33885 Beta virt. eigenvalues -- 0.34477 0.34987 0.35469 0.35750 0.36162 Beta virt. eigenvalues -- 0.36866 0.37361 0.37725 0.38150 0.38339 Beta virt. eigenvalues -- 0.38597 0.38999 0.39899 0.40053 0.40219 Beta virt. eigenvalues -- 0.40589 0.40943 0.41701 0.42007 0.42520 Beta virt. eigenvalues -- 0.42794 0.43338 0.43573 0.43978 0.44102 Beta virt. eigenvalues -- 0.45333 0.45509 0.45933 0.46213 0.46307 Beta virt. eigenvalues -- 0.47041 0.47660 0.48197 0.48837 0.49113 Beta virt. eigenvalues -- 0.49828 0.50399 0.50604 0.50997 0.51175 Beta virt. eigenvalues -- 0.51626 0.52776 0.53045 0.53756 0.53956 Beta virt. eigenvalues -- 0.54564 0.54694 0.55161 0.55658 0.56129 Beta virt. eigenvalues -- 0.56317 0.57193 0.58172 0.58434 0.58717 Beta virt. eigenvalues -- 0.59043 0.59747 0.60313 0.61220 0.61288 Beta virt. eigenvalues -- 0.61520 0.62590 0.63273 0.63651 0.64221 Beta virt. eigenvalues -- 0.64603 0.65978 0.66573 0.66738 0.67688 Beta virt. eigenvalues -- 0.68215 0.68765 0.69275 0.69552 0.71192 Beta virt. eigenvalues -- 0.71908 0.72552 0.72876 0.73525 0.74428 Beta virt. eigenvalues -- 0.74976 0.75152 0.76076 0.76410 0.77429 Beta virt. eigenvalues -- 0.77918 0.78565 0.79340 0.79582 0.80412 Beta virt. eigenvalues -- 0.80761 0.81135 0.81454 0.81772 0.82406 Beta virt. eigenvalues -- 0.83278 0.84388 0.84740 0.85418 0.85612 Beta virt. eigenvalues -- 0.85701 0.86372 0.87733 0.88154 0.88588 Beta virt. eigenvalues -- 0.89443 0.89606 0.90383 0.90888 0.91260 Beta virt. eigenvalues -- 0.91653 0.92411 0.92936 0.93285 0.93776 Beta virt. eigenvalues -- 0.93987 0.94513 0.95094 0.96145 0.96422 Beta virt. eigenvalues -- 0.96995 0.97287 0.97916 0.98244 0.98826 Beta virt. eigenvalues -- 0.99545 1.00140 1.00457 1.01604 1.01787 Beta virt. eigenvalues -- 1.02460 1.02730 1.03699 1.04154 1.04913 Beta virt. eigenvalues -- 1.05115 1.05629 1.06774 1.06958 1.08631 Beta virt. eigenvalues -- 1.09119 1.09594 1.09924 1.10918 1.11269 Beta virt. eigenvalues -- 1.12171 1.12357 1.12828 1.13145 1.13765 Beta virt. eigenvalues -- 1.14832 1.15006 1.16208 1.16479 1.16922 Beta virt. eigenvalues -- 1.17129 1.18047 1.18468 1.19849 1.20935 Beta virt. eigenvalues -- 1.21740 1.22250 1.22488 1.23548 1.23904 Beta virt. eigenvalues -- 1.24999 1.25466 1.26375 1.27342 1.27597 Beta virt. eigenvalues -- 1.28931 1.29356 1.30437 1.30778 1.31752 Beta virt. eigenvalues -- 1.32319 1.33562 1.33994 1.34283 1.34773 Beta virt. eigenvalues -- 1.35498 1.36558 1.37541 1.38487 1.38770 Beta virt. eigenvalues -- 1.39132 1.39887 1.40269 1.40736 1.42493 Beta virt. eigenvalues -- 1.42784 1.43062 1.44017 1.44738 1.44846 Beta virt. eigenvalues -- 1.45816 1.47065 1.47208 1.48844 1.49256 Beta virt. eigenvalues -- 1.49627 1.50839 1.50979 1.52527 1.52853 Beta virt. eigenvalues -- 1.53862 1.53878 1.54541 1.54696 1.55531 Beta virt. eigenvalues -- 1.56407 1.57537 1.58200 1.58541 1.59850 Beta virt. eigenvalues -- 1.60125 1.60335 1.61138 1.61931 1.62462 Beta virt. eigenvalues -- 1.63039 1.63219 1.64150 1.65014 1.65794 Beta virt. eigenvalues -- 1.66236 1.67001 1.67045 1.67800 1.68087 Beta virt. eigenvalues -- 1.68709 1.69402 1.69774 1.70978 1.72580 Beta virt. eigenvalues -- 1.72906 1.73438 1.74233 1.74707 1.75540 Beta virt. eigenvalues -- 1.76625 1.76893 1.76993 1.78161 1.79179 Beta virt. eigenvalues -- 1.79421 1.80116 1.80921 1.81685 1.81898 Beta virt. eigenvalues -- 1.82861 1.83450 1.83780 1.84744 1.85501 Beta virt. eigenvalues -- 1.86817 1.87477 1.87982 1.88219 1.89436 Beta virt. eigenvalues -- 1.90767 1.91614 1.91995 1.93919 1.94168 Beta virt. eigenvalues -- 1.95214 1.95897 1.96076 1.97274 1.97990 Beta virt. eigenvalues -- 1.99767 2.00183 2.01593 2.02620 2.03303 Beta virt. eigenvalues -- 2.03974 2.04195 2.04457 2.06152 2.06740 Beta virt. eigenvalues -- 2.07993 2.08384 2.09630 2.10491 2.11616 Beta virt. eigenvalues -- 2.12224 2.14152 2.14308 2.15129 2.15684 Beta virt. eigenvalues -- 2.16365 2.17542 2.17794 2.18719 2.20072 Beta virt. eigenvalues -- 2.20678 2.20720 2.22663 2.23132 2.23488 Beta virt. eigenvalues -- 2.25217 2.25505 2.25958 2.26842 2.29199 Beta virt. eigenvalues -- 2.30501 2.31185 2.32720 2.33344 2.34009 Beta virt. eigenvalues -- 2.34600 2.35897 2.36580 2.37138 2.38477 Beta virt. eigenvalues -- 2.38991 2.39057 2.40862 2.41940 2.42967 Beta virt. eigenvalues -- 2.43236 2.45129 2.46496 2.47451 2.49286 Beta virt. eigenvalues -- 2.51016 2.51387 2.53067 2.55890 2.56797 Beta virt. eigenvalues -- 2.57713 2.58541 2.60313 2.60778 2.63185 Beta virt. eigenvalues -- 2.64518 2.64957 2.66338 2.67897 2.68996 Beta virt. eigenvalues -- 2.71705 2.72990 2.76013 2.77273 2.77641 Beta virt. eigenvalues -- 2.80043 2.81005 2.82987 2.83357 2.86059 Beta virt. eigenvalues -- 2.89080 2.89535 2.91858 2.93593 2.95400 Beta virt. eigenvalues -- 2.96984 3.00972 3.02148 3.03826 3.04988 Beta virt. eigenvalues -- 3.05682 3.06295 3.09486 3.12427 3.14595 Beta virt. eigenvalues -- 3.15649 3.18434 3.20966 3.22696 3.23606 Beta virt. eigenvalues -- 3.24639 3.26497 3.27761 3.29713 3.31387 Beta virt. eigenvalues -- 3.31992 3.32854 3.33300 3.34629 3.36685 Beta virt. eigenvalues -- 3.38361 3.39711 3.41133 3.42201 3.43415 Beta virt. eigenvalues -- 3.46200 3.46986 3.47164 3.48355 3.49380 Beta virt. eigenvalues -- 3.50255 3.51319 3.51941 3.52945 3.54076 Beta virt. eigenvalues -- 3.56235 3.56843 3.57258 3.59649 3.60141 Beta virt. eigenvalues -- 3.61624 3.61753 3.63067 3.63616 3.64857 Beta virt. eigenvalues -- 3.65486 3.66311 3.68405 3.68627 3.69952 Beta virt. eigenvalues -- 3.71267 3.71373 3.73640 3.74183 3.75046 Beta virt. eigenvalues -- 3.75660 3.76286 3.79199 3.80266 3.81092 Beta virt. eigenvalues -- 3.81502 3.81836 3.82658 3.83772 3.84209 Beta virt. eigenvalues -- 3.84765 3.87479 3.88202 3.89481 3.91643 Beta virt. eigenvalues -- 3.92757 3.93681 3.94295 3.95663 3.96632 Beta virt. eigenvalues -- 3.97248 3.97905 3.99244 4.00950 4.02667 Beta virt. eigenvalues -- 4.03120 4.04122 4.05644 4.06636 4.07670 Beta virt. eigenvalues -- 4.07732 4.09172 4.10610 4.11976 4.12699 Beta virt. eigenvalues -- 4.13115 4.14426 4.14853 4.16407 4.18325 Beta virt. eigenvalues -- 4.19075 4.20720 4.22529 4.22973 4.23386 Beta virt. eigenvalues -- 4.24109 4.25297 4.28029 4.31922 4.32706 Beta virt. eigenvalues -- 4.32918 4.34560 4.35600 4.36178 4.38193 Beta virt. eigenvalues -- 4.39638 4.41038 4.42971 4.43544 4.44525 Beta virt. eigenvalues -- 4.46832 4.48365 4.49977 4.50015 4.53795 Beta virt. eigenvalues -- 4.54743 4.55826 4.56575 4.57688 4.58473 Beta virt. eigenvalues -- 4.59338 4.61213 4.63075 4.63539 4.64448 Beta virt. eigenvalues -- 4.66224 4.66860 4.69371 4.70154 4.71022 Beta virt. eigenvalues -- 4.71280 4.73130 4.74538 4.74604 4.76412 Beta virt. eigenvalues -- 4.77074 4.78375 4.80639 4.81310 4.83916 Beta virt. eigenvalues -- 4.84667 4.85377 4.86624 4.87962 4.89092 Beta virt. eigenvalues -- 4.91488 4.94437 4.95214 4.95894 4.98738 Beta virt. eigenvalues -- 4.99790 5.02887 5.04088 5.05252 5.05539 Beta virt. eigenvalues -- 5.06371 5.08076 5.09207 5.10899 5.11727 Beta virt. eigenvalues -- 5.13248 5.15414 5.16051 5.17215 5.18487 Beta virt. eigenvalues -- 5.19789 5.19877 5.20918 5.23487 5.24709 Beta virt. eigenvalues -- 5.25311 5.26499 5.28412 5.28978 5.30013 Beta virt. eigenvalues -- 5.32143 5.33123 5.35605 5.35985 5.38475 Beta virt. eigenvalues -- 5.40103 5.40848 5.43832 5.45691 5.46919 Beta virt. eigenvalues -- 5.50054 5.50296 5.51726 5.54616 5.56415 Beta virt. eigenvalues -- 5.58000 5.60819 5.64948 5.65661 5.66922 Beta virt. eigenvalues -- 5.69961 5.70735 5.74055 5.81633 5.83636 Beta virt. eigenvalues -- 5.86686 5.87775 5.88798 5.90516 5.91511 Beta virt. eigenvalues -- 5.95776 5.96910 5.98355 5.99898 6.01952 Beta virt. eigenvalues -- 6.02703 6.05421 6.08178 6.09389 6.11546 Beta virt. eigenvalues -- 6.12648 6.15002 6.17858 6.27402 6.29547 Beta virt. eigenvalues -- 6.30852 6.33702 6.37287 6.40788 6.43253 Beta virt. eigenvalues -- 6.45298 6.49798 6.53558 6.54991 6.58142 Beta virt. eigenvalues -- 6.59424 6.60251 6.64139 6.65845 6.65916 Beta virt. eigenvalues -- 6.67806 6.70049 6.71873 6.73392 6.75061 Beta virt. eigenvalues -- 6.77242 6.78944 6.82220 6.83873 6.90419 Beta virt. eigenvalues -- 6.91984 6.92330 6.93869 6.95886 6.97171 Beta virt. eigenvalues -- 7.01977 7.02899 7.09135 7.10808 7.11610 Beta virt. eigenvalues -- 7.13698 7.21178 7.24197 7.26522 7.27956 Beta virt. eigenvalues -- 7.29868 7.36060 7.40028 7.45938 7.49435 Beta virt. eigenvalues -- 7.54374 7.62458 7.73615 7.84029 7.86323 Beta virt. eigenvalues -- 8.04657 8.24188 8.37947 8.43452 13.85686 Beta virt. eigenvalues -- 15.03217 15.62789 16.26843 17.66336 17.85749 Beta virt. eigenvalues -- 17.97797 18.38393 18.75793 19.81300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.498582 0.330647 -0.027234 -0.040902 -0.027967 -0.107967 2 C 0.330647 7.184890 0.404449 0.556466 -0.896656 -0.035019 3 H -0.027234 0.404449 0.407642 -0.015469 -0.035019 0.016325 4 H -0.040902 0.556466 -0.015469 0.535449 -0.197984 0.025471 5 C -0.027967 -0.896656 -0.035019 -0.197984 6.937852 -0.590881 6 C -0.107967 -0.035019 0.016325 0.025471 -0.590881 6.919158 7 H 0.005651 0.050952 0.018967 0.000638 -0.190634 0.150194 8 H -0.004076 0.054029 0.007557 0.003055 -0.203254 0.397437 9 C -0.014592 -0.139628 -0.017897 0.014022 0.222007 -0.197450 10 H -0.004814 0.000304 -0.008851 0.004807 0.068965 -0.125235 11 C -0.000286 -0.009008 -0.000047 -0.003752 -0.020859 0.027597 12 H 0.009155 0.002343 0.000853 -0.003378 -0.029341 -0.009226 13 H -0.001761 -0.004581 0.000318 -0.000376 0.035479 -0.029483 14 H -0.001801 0.000366 -0.000405 -0.000131 -0.022056 0.018082 15 C 0.032049 -0.195183 -0.053328 -0.052632 -0.628008 -0.014426 16 H 0.003854 -0.037099 -0.011211 -0.004768 -0.003105 -0.035326 17 H 0.002543 0.005472 -0.006978 0.003126 -0.099579 -0.015145 18 H -0.003954 -0.024794 0.001805 -0.023010 -0.058972 -0.008525 19 O 0.030626 0.080981 -0.007407 0.037889 -0.324652 0.108946 20 O -0.005092 0.027487 0.001375 -0.003597 -0.116306 -0.005605 21 O 0.004973 0.012568 0.001238 -0.000527 -0.031137 0.106818 22 O -0.001139 -0.000076 -0.001791 -0.000494 0.005101 0.101687 23 H 0.000105 0.001153 0.000338 -0.000060 0.004850 -0.002388 7 8 9 10 11 12 1 H 0.005651 -0.004076 -0.014592 -0.004814 -0.000286 0.009155 2 C 0.050952 0.054029 -0.139628 0.000304 -0.009008 0.002343 3 H 0.018967 0.007557 -0.017897 -0.008851 -0.000047 0.000853 4 H 0.000638 0.003055 0.014022 0.004807 -0.003752 -0.003378 5 C -0.190634 -0.203254 0.222007 0.068965 -0.020859 -0.029341 6 C 0.150194 0.397437 -0.197450 -0.125235 0.027597 -0.009226 7 H 1.123315 0.002979 -0.239005 -0.004797 -0.050029 0.043034 8 H 0.002979 0.773892 -0.244046 -0.029482 0.014708 0.006074 9 C -0.239005 -0.244046 6.408980 0.271122 -0.156994 0.011318 10 H -0.004797 -0.029482 0.271122 0.717833 -0.076060 0.007595 11 C -0.050029 0.014708 -0.156994 -0.076060 6.097764 0.315546 12 H 0.043034 0.006074 0.011318 0.007595 0.315546 0.392061 13 H -0.053469 -0.003863 -0.021431 0.006109 0.421853 -0.044370 14 H -0.015151 0.000631 -0.052171 -0.054814 0.449438 -0.038686 15 C -0.148810 -0.033303 0.038280 0.000440 -0.000847 -0.002808 16 H -0.004535 -0.016309 0.014637 0.000913 0.002836 0.000439 17 H -0.048683 -0.008004 0.005263 0.000266 -0.001965 -0.001180 18 H -0.006618 0.002988 -0.004247 -0.000965 0.001819 0.000495 19 O -0.023085 0.003163 -0.007701 -0.010147 -0.014616 0.007086 20 O -0.017943 0.020282 -0.027067 -0.002588 0.012733 0.008632 21 O 0.074132 0.068753 -0.371351 -0.088979 0.007756 -0.005488 22 O -0.037658 -0.099427 -0.109568 0.036770 -0.018489 -0.002630 23 H 0.001581 0.007998 -0.010199 0.024036 -0.000338 0.000585 13 14 15 16 17 18 1 H -0.001761 -0.001801 0.032049 0.003854 0.002543 -0.003954 2 C -0.004581 0.000366 -0.195183 -0.037099 0.005472 -0.024794 3 H 0.000318 -0.000405 -0.053328 -0.011211 -0.006978 0.001805 4 H -0.000376 -0.000131 -0.052632 -0.004768 0.003126 -0.023010 5 C 0.035479 -0.022056 -0.628008 -0.003105 -0.099579 -0.058972 6 C -0.029483 0.018082 -0.014426 -0.035326 -0.015145 -0.008525 7 H -0.053469 -0.015151 -0.148810 -0.004535 -0.048683 -0.006618 8 H -0.003863 0.000631 -0.033303 -0.016309 -0.008004 0.002988 9 C -0.021431 -0.052171 0.038280 0.014637 0.005263 -0.004247 10 H 0.006109 -0.054814 0.000440 0.000913 0.000266 -0.000965 11 C 0.421853 0.449438 -0.000847 0.002836 -0.001965 0.001819 12 H -0.044370 -0.038686 -0.002808 0.000439 -0.001180 0.000495 13 H 0.448119 0.008896 0.000238 0.000084 -0.000274 0.000531 14 H 0.008896 0.495565 0.001959 0.000107 -0.000035 0.000175 15 C 0.000238 0.001959 7.186911 0.463640 0.489814 0.462845 16 H 0.000084 0.000107 0.463640 0.380286 0.002621 0.006618 17 H -0.000274 -0.000035 0.489814 0.002621 0.391095 -0.011435 18 H 0.000531 0.000175 0.462845 0.006618 -0.011435 0.417600 19 O -0.003387 0.002445 0.000899 -0.012303 0.024416 -0.030907 20 O -0.004329 0.004224 -0.008249 -0.004999 0.018644 0.004402 21 O -0.001305 0.031887 0.000015 0.000038 -0.000674 0.000063 22 O -0.002541 0.000867 0.003419 -0.000193 0.001028 0.000352 23 H -0.000651 -0.001072 -0.000871 -0.000278 0.000008 0.000012 19 20 21 22 23 1 H 0.030626 -0.005092 0.004973 -0.001139 0.000105 2 C 0.080981 0.027487 0.012568 -0.000076 0.001153 3 H -0.007407 0.001375 0.001238 -0.001791 0.000338 4 H 0.037889 -0.003597 -0.000527 -0.000494 -0.000060 5 C -0.324652 -0.116306 -0.031137 0.005101 0.004850 6 C 0.108946 -0.005605 0.106818 0.101687 -0.002388 7 H -0.023085 -0.017943 0.074132 -0.037658 0.001581 8 H 0.003163 0.020282 0.068753 -0.099427 0.007998 9 C -0.007701 -0.027067 -0.371351 -0.109568 -0.010199 10 H -0.010147 -0.002588 -0.088979 0.036770 0.024036 11 C -0.014616 0.012733 0.007756 -0.018489 -0.000338 12 H 0.007086 0.008632 -0.005488 -0.002630 0.000585 13 H -0.003387 -0.004329 -0.001305 -0.002541 -0.000651 14 H 0.002445 0.004224 0.031887 0.000867 -0.001072 15 C 0.000899 -0.008249 0.000015 0.003419 -0.000871 16 H -0.012303 -0.004999 0.000038 -0.000193 -0.000278 17 H 0.024416 0.018644 -0.000674 0.001028 0.000008 18 H -0.030907 0.004402 0.000063 0.000352 0.000012 19 O 8.800494 -0.335227 0.000859 0.000617 -0.000128 20 O -0.335227 8.882316 0.002752 -0.000516 0.000056 21 O 0.000859 0.002752 8.860386 -0.130998 -0.004222 22 O 0.000617 -0.000516 -0.130998 8.391856 0.178393 23 H -0.000128 0.000056 -0.004222 0.178393 0.652975 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001308 -0.006404 0.004072 -0.005491 0.007341 0.000302 2 C -0.006404 0.027934 -0.006346 0.012428 -0.027943 -0.013808 3 H 0.004072 -0.006346 -0.001985 -0.001618 0.007781 -0.002046 4 H -0.005491 0.012428 -0.001618 0.010497 -0.021328 -0.001231 5 C 0.007341 -0.027943 0.007781 -0.021328 -0.013132 0.051965 6 C 0.000302 -0.013808 -0.002046 -0.001231 0.051965 0.009994 7 H 0.000580 -0.007335 -0.000121 -0.001156 0.023467 -0.008579 8 H -0.002521 0.013014 -0.001498 0.003108 -0.034213 -0.020396 9 C 0.001645 -0.006918 0.001496 -0.002064 0.002148 0.000258 10 H 0.000005 -0.001394 0.000757 -0.000527 0.001156 0.002334 11 C -0.000309 0.002952 0.000045 0.000083 -0.007030 0.008179 12 H 0.000223 -0.001672 0.000013 -0.000212 0.005992 -0.004023 13 H -0.000156 -0.000300 0.000020 0.000011 0.000534 -0.000836 14 H 0.000435 0.001845 -0.000025 0.000067 -0.003059 0.001716 15 C -0.000665 0.008993 -0.001173 0.004460 -0.020730 0.005095 16 H 0.000451 -0.006782 0.000114 -0.001924 0.012321 0.002144 17 H -0.000158 0.004608 0.000070 0.001012 -0.008004 -0.000154 18 H -0.000290 0.004018 -0.000231 0.001929 -0.010336 -0.000151 19 O -0.000065 0.007949 0.000681 0.004169 0.007250 -0.018788 20 O -0.000296 -0.000185 -0.000074 -0.000378 0.024608 -0.003809 21 O -0.000016 0.000309 0.000048 0.000025 -0.000610 0.000129 22 O 0.000007 0.000180 0.000019 -0.000002 -0.000607 0.000899 23 H -0.000003 -0.000021 -0.000009 0.000001 0.000129 -0.000189 7 8 9 10 11 12 1 H 0.000580 -0.002521 0.001645 0.000005 -0.000309 0.000223 2 C -0.007335 0.013014 -0.006918 -0.001394 0.002952 -0.001672 3 H -0.000121 -0.001498 0.001496 0.000757 0.000045 0.000013 4 H -0.001156 0.003108 -0.002064 -0.000527 0.000083 -0.000212 5 C 0.023467 -0.034213 0.002148 0.001156 -0.007030 0.005992 6 C -0.008579 -0.020396 0.000258 0.002334 0.008179 -0.004023 7 H 0.018715 -0.037425 0.013622 0.003213 -0.002166 0.000746 8 H -0.037425 0.089967 -0.026586 -0.005864 0.002561 -0.001721 9 C 0.013622 -0.026586 0.026755 0.003852 -0.010915 0.004702 10 H 0.003213 -0.005864 0.003852 -0.000058 -0.001365 0.001079 11 C -0.002166 0.002561 -0.010915 -0.001365 0.021229 -0.002169 12 H 0.000746 -0.001721 0.004702 0.001079 -0.002169 0.000416 13 H 0.000811 -0.000821 0.005306 0.000338 -0.005787 0.002266 14 H -0.002333 0.002380 -0.010066 -0.002481 0.001577 -0.005503 15 C -0.003036 0.016728 -0.005065 -0.000756 0.001040 -0.000006 16 H 0.002056 -0.006789 0.000858 0.000127 0.000134 0.000002 17 H -0.003625 0.006441 -0.001245 -0.000197 -0.000111 -0.000035 18 H -0.000591 0.001773 -0.000438 -0.000043 -0.000090 -0.000027 19 O 0.009291 -0.008377 0.009967 0.001509 -0.005659 0.002572 20 O -0.008860 0.006119 -0.004941 -0.000790 0.003917 -0.003903 21 O -0.000912 0.001677 -0.002058 -0.000273 0.001001 -0.000295 22 O 0.000077 0.000221 -0.000494 -0.000140 -0.000042 0.000000 23 H -0.000097 0.000187 -0.000082 -0.000100 0.000016 -0.000021 13 14 15 16 17 18 1 H -0.000156 0.000435 -0.000665 0.000451 -0.000158 -0.000290 2 C -0.000300 0.001845 0.008993 -0.006782 0.004608 0.004018 3 H 0.000020 -0.000025 -0.001173 0.000114 0.000070 -0.000231 4 H 0.000011 0.000067 0.004460 -0.001924 0.001012 0.001929 5 C 0.000534 -0.003059 -0.020730 0.012321 -0.008004 -0.010336 6 C -0.000836 0.001716 0.005095 0.002144 -0.000154 -0.000151 7 H 0.000811 -0.002333 -0.003036 0.002056 -0.003625 -0.000591 8 H -0.000821 0.002380 0.016728 -0.006789 0.006441 0.001773 9 C 0.005306 -0.010066 -0.005065 0.000858 -0.001245 -0.000438 10 H 0.000338 -0.002481 -0.000756 0.000127 -0.000197 -0.000043 11 C -0.005787 0.001577 0.001040 0.000134 -0.000111 -0.000090 12 H 0.002266 -0.005503 -0.000006 0.000002 -0.000035 -0.000027 13 H -0.002497 -0.005112 -0.000388 -0.000048 0.000021 -0.000015 14 H -0.005112 0.018814 0.000761 0.000051 0.000057 0.000029 15 C -0.000388 0.000761 0.013106 -0.001044 -0.000345 0.002840 16 H -0.000048 0.000051 -0.001044 0.002689 -0.001865 -0.003031 17 H 0.000021 0.000057 -0.000345 -0.001865 0.002462 0.001012 18 H -0.000015 0.000029 0.002840 -0.003031 0.001012 0.002401 19 O 0.001193 -0.004045 -0.012778 -0.001482 0.002226 0.003205 20 O -0.000253 0.003527 -0.007727 0.002353 -0.006318 -0.002473 21 O -0.000490 0.000890 0.000266 -0.000009 0.000062 0.000014 22 O -0.000027 0.000151 -0.000142 0.000043 -0.000045 -0.000009 23 H -0.000020 0.000076 0.000033 -0.000004 0.000005 0.000002 19 20 21 22 23 1 H -0.000065 -0.000296 -0.000016 0.000007 -0.000003 2 C 0.007949 -0.000185 0.000309 0.000180 -0.000021 3 H 0.000681 -0.000074 0.000048 0.000019 -0.000009 4 H 0.004169 -0.000378 0.000025 -0.000002 0.000001 5 C 0.007250 0.024608 -0.000610 -0.000607 0.000129 6 C -0.018788 -0.003809 0.000129 0.000899 -0.000189 7 H 0.009291 -0.008860 -0.000912 0.000077 -0.000097 8 H -0.008377 0.006119 0.001677 0.000221 0.000187 9 C 0.009967 -0.004941 -0.002058 -0.000494 -0.000082 10 H 0.001509 -0.000790 -0.000273 -0.000140 -0.000100 11 C -0.005659 0.003917 0.001001 -0.000042 0.000016 12 H 0.002572 -0.003903 -0.000295 0.000000 -0.000021 13 H 0.001193 -0.000253 -0.000490 -0.000027 -0.000020 14 H -0.004045 0.003527 0.000890 0.000151 0.000076 15 C -0.012778 -0.007727 0.000266 -0.000142 0.000033 16 H -0.001482 0.002353 -0.000009 0.000043 -0.000004 17 H 0.002226 -0.006318 0.000062 -0.000045 0.000005 18 H 0.003205 -0.002473 0.000014 -0.000009 0.000002 19 O 0.473758 -0.181414 -0.000678 0.000025 -0.000019 20 O -0.181414 0.886816 0.000551 0.000030 0.000001 21 O -0.000678 0.000551 0.001141 -0.000085 0.000044 22 O 0.000025 0.000030 -0.000085 -0.000080 0.000021 23 H -0.000019 0.000001 0.000044 0.000021 -0.000008 Mulliken charges and spin densities: 1 2 1 H 0.323400 -0.000005 2 C -1.370064 0.005124 3 H 0.324772 -0.000007 4 H 0.166157 0.001860 5 C 2.202158 -0.002300 6 C -0.695038 0.009007 7 H 0.368974 -0.003657 8 H 0.278219 -0.002035 9 C 0.627720 -0.000262 10 H 0.267573 0.000385 11 C -0.998762 0.007092 12 H 0.331891 -0.001574 13 H 0.250191 -0.006249 14 H 0.171679 -0.000246 15 C -1.542042 -0.000532 16 H 0.254050 0.000365 17 H 0.249657 -0.004126 18 H 0.273722 -0.000501 19 O -0.328861 0.290490 20 O -0.451386 0.706499 21 O -0.537555 0.000732 22 O -0.314570 -0.000001 23 H 0.148116 -0.000060 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.555735 0.006972 5 C 2.202158 -0.002300 6 C -0.047845 0.003316 9 C 0.895292 0.000123 11 C -0.245001 -0.000977 15 C -0.764613 -0.004793 19 O -0.328861 0.290490 20 O -0.451386 0.706499 21 O -0.537555 0.000732 22 O -0.166454 -0.000061 Electronic spatial extent (au): = 1700.9860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7771 Y= -2.2650 Z= 2.4177 Tot= 3.4029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1239 YY= -62.0775 ZZ= -61.2289 XY= 3.7880 XZ= 3.8821 YZ= -0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3529 YY= -0.6007 ZZ= 0.2478 XY= 3.7880 XZ= 3.8821 YZ= -0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8832 YYY= -0.4959 ZZZ= -3.1713 XYY= 9.2989 XXY= -20.1080 XXZ= 18.5058 XZZ= 1.1895 YZZ= 0.8542 YYZ= 1.8476 XYZ= -5.2856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.7885 YYYY= -534.1050 ZZZZ= -308.7322 XXXY= -57.9198 XXXZ= 46.0987 YYYX= -16.7032 YYYZ= -2.3154 ZZZX= 0.8628 ZZZY= -3.0173 XXYY= -302.9561 XXZZ= -268.2482 YYZZ= -142.2787 XXYZ= -9.8814 YYXZ= 1.7294 ZZXY= -3.8074 N-N= 6.036460132008D+02 E-N=-2.465231163275D+03 KE= 5.340865074952D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.55465 -0.19791 -0.18501 2 C(13) -0.00107 -1.19940 -0.42797 -0.40008 3 H(1) -0.00045 -2.02090 -0.72111 -0.67410 4 H(1) -0.00006 -0.27947 -0.09972 -0.09322 5 C(13) -0.00954 -10.72478 -3.82687 -3.57740 6 C(13) 0.00274 3.08336 1.10022 1.02850 7 H(1) -0.00022 -0.98654 -0.35202 -0.32907 8 H(1) -0.00038 -1.69319 -0.60417 -0.56479 9 C(13) -0.00037 -0.41464 -0.14796 -0.13831 10 H(1) 0.00016 0.73182 0.26113 0.24411 11 C(13) -0.00020 -0.22685 -0.08094 -0.07567 12 H(1) -0.00002 -0.09558 -0.03410 -0.03188 13 H(1) 0.00008 0.35834 0.12786 0.11953 14 H(1) -0.00010 -0.44281 -0.15801 -0.14771 15 C(13) 0.00290 3.26577 1.16531 1.08934 16 H(1) -0.00040 -1.80196 -0.64298 -0.60107 17 H(1) -0.00008 -0.34009 -0.12135 -0.11344 18 H(1) -0.00025 -1.11950 -0.39947 -0.37342 19 O(17) 0.03998 -24.23653 -8.64820 -8.08444 20 O(17) 0.04023 -24.38570 -8.70142 -8.13419 21 O(17) 0.00062 -0.37838 -0.13502 -0.12621 22 O(17) 0.00000 -0.00212 -0.00076 -0.00071 23 H(1) 0.00000 -0.02167 -0.00773 -0.00723 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002444 -0.001879 0.004323 2 Atom -0.003034 0.003201 -0.000167 3 Atom -0.001482 0.002106 -0.000624 4 Atom -0.004251 0.002237 0.002014 5 Atom -0.003526 0.010416 -0.006890 6 Atom 0.009943 -0.007719 -0.002224 7 Atom 0.006965 -0.002409 -0.004556 8 Atom 0.000672 0.002502 -0.003174 9 Atom 0.005439 -0.002421 -0.003018 10 Atom 0.002564 -0.001599 -0.000964 11 Atom 0.005771 -0.004547 -0.001224 12 Atom 0.005239 -0.004341 -0.000899 13 Atom 0.007743 -0.003298 -0.004445 14 Atom 0.002644 -0.001603 -0.001041 15 Atom -0.011118 0.010006 0.001112 16 Atom -0.003259 0.006183 -0.002925 17 Atom -0.008292 0.010478 -0.002186 18 Atom -0.002328 0.007981 -0.005652 19 Atom 1.161351 -0.319365 -0.841986 20 Atom 2.118762 -0.650675 -1.468087 21 Atom 0.005095 -0.002236 -0.002860 22 Atom 0.001404 -0.000588 -0.000817 23 Atom 0.000978 -0.000351 -0.000628 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002336 0.004383 -0.005155 2 Atom -0.002553 0.002939 -0.006505 3 Atom -0.001829 0.001306 -0.002946 4 Atom 0.000649 -0.000558 -0.006440 5 Atom -0.008867 0.001356 -0.002888 6 Atom -0.006428 -0.014352 -0.001542 7 Atom -0.010263 -0.006035 0.002784 8 Atom -0.004561 -0.001018 0.000655 9 Atom -0.002603 0.001838 -0.000672 10 Atom -0.001947 0.002401 -0.000950 11 Atom 0.003148 0.001673 -0.000402 12 Atom 0.005389 0.007864 0.003088 13 Atom 0.004373 0.001138 -0.000172 14 Atom 0.001327 0.001777 0.000429 15 Atom 0.005142 0.008070 0.011866 16 Atom -0.001254 0.000351 0.000775 17 Atom 0.000366 0.000218 0.007420 18 Atom 0.006425 0.000041 0.000093 19 Atom 0.942084 0.211690 0.117458 20 Atom 1.736339 0.381761 0.206519 21 Atom -0.000250 0.000127 0.000018 22 Atom -0.001171 0.000057 -0.000079 23 Atom -0.000697 0.000193 -0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.581 -0.921 -0.861 -0.3292 0.7469 0.5778 1 H(1) Bbb -0.0045 -2.398 -0.856 -0.800 0.8606 0.4891 -0.1419 Bcc 0.0093 4.979 1.777 1.661 0.3886 -0.4505 0.8038 Baa -0.0056 -0.750 -0.268 -0.250 -0.4492 0.4435 0.7756 2 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 0.8436 0.4963 0.2048 Bcc 0.0094 1.263 0.451 0.421 -0.2941 0.7463 -0.5971 Baa -0.0026 -1.361 -0.486 -0.454 -0.3586 0.3944 0.8461 3 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 0.8706 0.4684 0.1506 Bcc 0.0048 2.556 0.912 0.853 -0.3369 0.7906 -0.5114 Baa -0.0044 -2.331 -0.832 -0.777 0.6820 -0.5438 -0.4891 4 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.7284 0.4445 0.5214 Bcc 0.0086 4.601 1.642 1.535 0.0662 0.7118 -0.6992 Baa -0.0078 -1.052 -0.375 -0.351 0.8908 0.4462 0.0853 5 C(13) Bbb -0.0073 -0.986 -0.352 -0.329 -0.1397 0.0906 0.9860 Bcc 0.0152 2.038 0.727 0.680 -0.4323 0.8903 -0.1430 Baa -0.0151 -2.032 -0.725 -0.678 0.5121 0.5756 0.6375 6 C(13) Bbb -0.0050 -0.678 -0.242 -0.226 -0.1973 0.8012 -0.5649 Bcc 0.0202 2.710 0.967 0.904 0.8359 -0.1636 -0.5239 Baa -0.0093 -4.963 -1.771 -1.655 0.5866 0.7498 0.3061 7 H(1) Bbb -0.0064 -3.415 -1.219 -1.139 0.0776 -0.4283 0.9003 Bcc 0.0157 8.378 2.990 2.795 0.8061 -0.5043 -0.3095 Baa -0.0036 -1.909 -0.681 -0.637 0.5119 0.2972 0.8060 8 H(1) Bbb -0.0028 -1.494 -0.533 -0.498 0.5809 0.5714 -0.5796 Bcc 0.0064 3.403 1.214 1.135 -0.6328 0.7649 0.1199 Baa -0.0035 -0.465 -0.166 -0.155 -0.0597 0.4316 0.9001 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 0.3421 0.8559 -0.3877 Bcc 0.0066 0.888 0.317 0.296 0.9378 -0.2848 0.1987 Baa -0.0024 -1.263 -0.451 -0.421 0.3636 0.9315 0.0083 10 H(1) Bbb -0.0022 -1.160 -0.414 -0.387 -0.3982 0.1474 0.9054 Bcc 0.0045 2.424 0.865 0.808 0.8422 -0.3326 0.4245 Baa -0.0056 -0.751 -0.268 -0.251 -0.2884 0.9371 0.1965 11 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 -0.1209 -0.2392 0.9634 Bcc 0.0069 0.930 0.332 0.310 0.9499 0.2541 0.1823 Baa -0.0069 -3.685 -1.315 -1.229 -0.5542 0.7627 0.3333 12 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 -0.2862 -0.5506 0.7842 Bcc 0.0128 6.853 2.445 2.286 0.7816 0.3392 0.5235 Baa -0.0052 -2.789 -0.995 -0.930 -0.3019 0.7386 0.6027 13 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.1415 -0.5905 0.7946 Bcc 0.0093 4.984 1.778 1.662 0.9428 0.3252 0.0737 Baa -0.0020 -1.069 -0.381 -0.357 -0.3532 0.9013 0.2506 14 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 -0.2592 -0.3517 0.8995 Bcc 0.0037 1.987 0.709 0.663 0.8989 0.2528 0.3579 Baa -0.0152 -2.034 -0.726 -0.678 0.8832 0.0398 -0.4672 15 C(13) Bbb -0.0056 -0.746 -0.266 -0.249 0.3828 -0.6367 0.6694 Bcc 0.0207 2.780 0.992 0.927 0.2708 0.7701 0.5776 Baa -0.0037 -1.974 -0.704 -0.659 0.8373 0.1475 -0.5265 16 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.5322 0.0012 0.8466 Bcc 0.0064 3.417 1.219 1.140 -0.1256 0.9891 0.0775 Baa -0.0083 -4.429 -1.580 -1.477 0.9997 -0.0104 -0.0230 17 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.0165 -0.4191 0.9078 Bcc 0.0139 7.421 2.648 2.475 0.0191 0.9079 0.4188 Baa -0.0057 -3.016 -1.076 -1.006 0.0085 -0.0108 0.9999 18 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 0.9016 -0.4325 -0.0124 Bcc 0.0111 5.903 2.106 1.969 0.4325 0.9016 0.0061 Baa -0.8674 62.764 22.396 20.936 -0.0235 -0.1707 0.9850 19 O(17) Bbb -0.7753 56.101 20.018 18.713 -0.4455 0.8839 0.1425 Bcc 1.6427 -118.865 -42.414 -39.649 0.8950 0.4355 0.0968 Baa -1.5220 110.128 39.296 36.735 0.1422 -0.4876 0.8614 20 O(17) Bbb -1.4751 106.735 38.086 35.603 -0.4195 0.7585 0.4987 Bcc 2.9970 -216.863 -77.382 -72.338 0.8966 0.4322 0.0966 Baa -0.0029 0.207 0.074 0.069 -0.0171 -0.0359 0.9992 21 O(17) Bbb -0.0022 0.162 0.058 0.054 0.0334 0.9988 0.0364 Bcc 0.0051 -0.369 -0.132 -0.123 0.9993 -0.0340 0.0159 Baa -0.0011 0.082 0.029 0.027 0.4112 0.8993 0.1488 22 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.0899 -0.1224 0.9884 Bcc 0.0019 -0.141 -0.050 -0.047 0.9071 -0.4198 0.0305 Baa -0.0007 -0.351 -0.125 -0.117 0.1820 0.6351 0.7507 23 H(1) Bbb -0.0006 -0.343 -0.122 -0.114 0.3639 0.6658 -0.6514 Bcc 0.0013 0.694 0.248 0.231 0.9135 -0.3917 0.1099 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.665433 6141,-0.3083873535,2.1830262279\C,-1.1482075118,-1.0166749853,1.511366 4585\H,-0.5948086575,-1.9545751911,1.5436276202\H,-2.1584876114,-1.197 5511428,1.8757576769\C,-1.1826924032,-0.4950505917,0.0856164347\C,0.19 56419857,-0.3322513818,-0.5504686727\H,0.0800189869,0.2301923153,-1.47 82934198\H,0.5369192339,-1.3312643316,-0.8222602988\C,1.2936431981,0.3 165252218,0.287784012\H,1.4140521549,-0.2165206842,1.2359555811\C,1.09 88789534,1.7972511664,0.5489614871\H,0.2142762086,1.9571974494,1.16167 54023\H,0.9606097552,2.337324675,-0.387262278\H,1.9643711022,2.2052933 344,1.0684774583\C,-2.0800296617,-1.343403163,-0.8004192287\H,-1.69718 14111,-2.3626836498,-0.8367338632\H,-2.1076404204,-0.9444007879,-1.812 3673928\H,-3.0943220436,-1.3673378977,-0.403130634\O,-1.827909374,0.83 18906416,0.2384183792\O,-1.9934386375,1.4582107108,-0.885019591\O,2.53 57365505,0.237320703,-0.4119373734\O,2.9203043915,-1.1330415477,-0.494 4073956\H,3.6766528257,-1.1481745097,0.0998894097\\Version=EM64L-G09Re vD.01\State=2-A\HF=-537.1854203\S2=0.754593\S2-1=0.\S2A=0.750014\RMSD= 6.715e-09\RMSF=6.252e-06\Dipole=0.3120224,-0.926915,0.9142531\Quadrupo le=0.2994688,-0.4419422,0.1424734,2.7032197,2.991595,-0.0645047\PG=C01 [X(C6H13O4)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 4 days 19 hours 53 minutes 12.3 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:09:36 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-p020.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.6654336141,-0.3083873535,2.1830262279 C,0,-1.1482075118,-1.0166749853,1.5113664585 H,0,-0.5948086575,-1.9545751911,1.5436276202 H,0,-2.1584876114,-1.1975511428,1.8757576769 C,0,-1.1826924032,-0.4950505917,0.0856164347 C,0,0.1956419857,-0.3322513818,-0.5504686727 H,0,0.0800189869,0.2301923153,-1.4782934198 H,0,0.5369192339,-1.3312643316,-0.8222602988 C,0,1.2936431981,0.3165252218,0.287784012 H,0,1.4140521549,-0.2165206842,1.2359555811 C,0,1.0988789534,1.7972511664,0.5489614871 H,0,0.2142762086,1.9571974494,1.1616754023 H,0,0.9606097552,2.337324675,-0.387262278 H,0,1.9643711022,2.2052933344,1.0684774583 C,0,-2.0800296617,-1.343403163,-0.8004192287 H,0,-1.6971814111,-2.3626836498,-0.8367338632 H,0,-2.1076404204,-0.9444007879,-1.8123673928 H,0,-3.0943220436,-1.3673378977,-0.403130634 O,0,-1.827909374,0.8318906416,0.2384183792 O,0,-1.9934386375,1.4582107108,-0.885019591 O,0,2.5357365505,0.237320703,-0.4119373734 O,0,2.9203043915,-1.1330415477,-0.4944073956 H,0,3.6766528257,-1.1481745097,0.0998894097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5186 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5267 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5199 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4834 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5161 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4278 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2968 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.962 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4499 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.234 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4527 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5605 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5753 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.494 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.0349 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6548 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.7346 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.4662 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.89 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.6112 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.2748 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.7854 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.7758 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0708 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.9146 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.5345 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3635 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.6685 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 109.458 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9123 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.5692 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 104.498 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1857 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.6315 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2485 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.9303 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8161 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.9709 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5234 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6382 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4448 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7234 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5869 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8767 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4725 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4406 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.0379 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 64.8253 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -169.0898 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -54.036 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -55.2161 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 70.8687 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -174.0775 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -174.7916 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -48.7067 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 66.3471 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -168.5952 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 76.4113 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -44.5557 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 64.699 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -50.2945 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -171.2615 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -53.8856 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -168.879 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 70.154 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.2463 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 178.92 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.2985 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.7729 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.0608 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.6823 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -173.2626 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 66.9037 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.7178 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -178.3866 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 59.8901 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.439 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 55.0028 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -69.7642 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 173.2071 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 178.7218 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 53.9547 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -63.074 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.5757 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 169.6573 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 52.6286 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 65.2429 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -54.0256 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -174.6318 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.7615 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.0299 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 60.3639 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -174.9298 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 65.8017 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -54.8045 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -66.8478 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 53.0842 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 169.8837 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -110.2001 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 -0.665434 -0.308387 2.183026 2 6 0 -1.148208 -1.016675 1.511366 3 1 0 -0.594809 -1.954575 1.543628 4 1 0 -2.158488 -1.197551 1.875758 5 6 0 -1.182692 -0.495051 0.085616 6 6 0 0.195642 -0.332251 -0.550469 7 1 0 0.080019 0.230192 -1.478293 8 1 0 0.536919 -1.331264 -0.822260 9 6 0 1.293643 0.316525 0.287784 10 1 0 1.414052 -0.216521 1.235956 11 6 0 1.098879 1.797251 0.548961 12 1 0 0.214276 1.957197 1.161675 13 1 0 0.960610 2.337325 -0.387262 14 1 0 1.964371 2.205293 1.068477 15 6 0 -2.080030 -1.343403 -0.800419 16 1 0 -1.697181 -2.362684 -0.836734 17 1 0 -2.107640 -0.944401 -1.812367 18 1 0 -3.094322 -1.367338 -0.403131 19 8 0 -1.827909 0.831891 0.238418 20 8 0 -1.993439 1.458211 -0.885020 21 8 0 2.535737 0.237321 -0.411937 22 8 0 2.920304 -1.133042 -0.494407 23 1 0 3.676653 -1.148175 0.099889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088976 0.000000 3 H 1.767414 1.089471 0.000000 4 H 1.764720 1.089111 1.768753 0.000000 5 C 2.168301 1.518567 2.145138 2.156453 0.000000 6 C 2.866010 2.554512 2.764414 3.489591 1.526733 7 H 3.775054 3.464287 3.789539 4.277736 2.136874 8 H 3.394654 2.895588 2.695691 3.816071 2.116733 9 C 2.796505 3.039278 3.209562 4.090391 2.613765 10 H 2.286841 2.698383 2.674139 3.759629 2.853759 11 C 3.196354 3.727439 4.234872 4.619488 3.267247 12 H 2.636270 3.289766 4.012788 4.011528 3.020421 13 H 4.031153 4.393315 4.956618 5.229281 3.583254 14 H 3.804824 4.501708 4.907105 5.406387 4.261676 15 C 3.460244 2.513841 2.841473 2.681297 1.519860 16 H 3.795206 2.761646 2.654788 2.987967 2.145573 17 H 4.295072 3.460194 3.817305 3.697153 2.158654 18 H 3.702578 2.752385 3.222155 2.469402 2.157333 19 O 2.536352 2.345120 3.314891 2.628459 1.483383 20 O 3.781186 3.547131 4.416062 3.834345 2.326945 21 O 4.156817 4.340858 4.292896 5.415547 3.822387 22 O 4.550409 4.537561 4.145422 5.604995 4.192618 23 H 4.888601 5.028801 4.580398 6.099591 4.903061 6 7 8 9 10 6 C 0.000000 7 H 1.091133 0.000000 8 H 1.090123 1.754219 0.000000 9 C 1.526167 2.144613 2.126039 0.000000 10 H 2.165463 3.057179 2.499654 1.094379 0.000000 11 C 2.561126 2.757447 3.461742 1.516145 2.150947 12 H 2.858909 3.157532 3.854099 2.149541 2.483955 13 H 2.781807 2.530967 3.718505 2.156439 3.059832 14 H 3.491206 3.733343 4.256730 2.151001 2.489193 15 C 2.502715 2.757087 2.617068 3.914233 4.198249 16 H 2.790588 3.208278 2.460740 4.169860 4.310665 17 H 2.696706 2.505420 2.850205 4.191575 4.714276 18 H 3.452097 3.712751 3.655528 4.750473 4.933196 19 O 2.464210 2.636158 3.375899 3.164195 3.550290 20 O 2.847763 2.481780 3.766672 3.672032 4.349052 21 O 2.412394 2.677259 2.573732 1.427823 2.044431 22 O 2.840456 3.300554 2.413981 2.314972 2.470417 23 H 3.634024 4.162491 3.277470 2.803459 2.697774 11 12 13 14 15 11 C 0.000000 12 H 1.087899 0.000000 13 H 1.089639 1.760886 0.000000 14 H 1.088794 1.770048 1.773174 0.000000 15 C 4.667976 4.472988 4.792071 5.695893 0.000000 16 H 5.200304 5.129199 5.418114 6.156558 1.089415 17 H 4.834697 4.759779 4.713259 5.899247 1.088120 18 H 5.338917 4.944489 5.492472 6.365509 1.089587 19 O 3.097491 2.507836 3.230116 4.117842 2.423768 20 O 3.425446 3.051549 3.122019 4.476443 2.804228 21 O 2.328362 3.289895 2.625195 2.528043 4.894375 22 O 3.604556 4.428857 3.986894 3.808004 5.014104 23 H 3.939812 4.770616 4.445550 3.887907 5.829928 16 17 18 19 20 16 H 0.000000 17 H 1.769707 0.000000 18 H 1.769386 1.771543 0.000000 19 O 3.373181 2.727487 2.617631 0.000000 20 O 3.832667 2.577898 3.070486 1.296838 0.000000 21 O 4.985787 4.991855 5.854278 4.451728 4.714638 22 O 4.790656 5.201234 6.019880 5.190715 5.568845 23 H 5.588416 6.095597 6.793170 5.851500 6.317692 21 22 23 21 O 0.000000 22 O 1.425688 0.000000 23 H 1.866348 0.962019 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 -0.688237 -0.230587 2.219926 2 6 0 -1.166871 -0.964109 1.572837 3 1 0 -0.614025 -1.900134 1.644721 4 1 0 -2.179569 -1.130749 1.937304 5 6 0 -1.191875 -0.497646 0.127904 6 6 0 0.190635 -0.359547 -0.504953 7 1 0 0.081263 0.166845 -1.454437 8 1 0 0.533325 -1.368299 -0.735928 9 6 0 1.283376 0.320846 0.314905 10 1 0 1.397412 -0.175388 1.283623 11 6 0 1.087435 1.810534 0.517723 12 1 0 0.198912 1.993993 1.118051 13 1 0 0.955463 2.314251 -0.439442 14 1 0 1.949665 2.238147 1.026818 15 6 0 -2.083715 -1.379324 -0.730724 16 1 0 -1.700997 -2.399286 -0.725350 17 1 0 -2.104586 -1.019494 -1.757413 18 1 0 -3.100584 -1.387873 -0.339440 19 8 0 -1.837607 0.834252 0.225396 20 8 0 -1.995586 1.416962 -0.922333 21 8 0 2.529977 0.214690 -0.373132 22 8 0 2.914592 -1.157868 -0.400379 23 1 0 3.667044 -1.150233 0.198986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427795 0.8355650 0.7270481 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 603.6621935157 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 = 603.6460132008 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p020.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) = -537.185420304 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 0.13317405D+03 **** Warning!!: The largest beta MO coefficient is 0.13221342D+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= 7.22D+01 9.09D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.16D+01 4.32D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.77D-01 8.94D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D-02 1.07D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.51D-04 1.02D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-06 1.04D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-08 8.12D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-10 7.61D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-12 6.88D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.97D-14 8.77D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.68D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 93.95 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 -- -19.36841 -19.31904 -19.31514 -19.31411 -10.36748 Alpha occ. eigenvalues -- -10.34790 -10.29349 -10.28975 -10.28686 -10.27951 Alpha occ. eigenvalues -- -1.30520 -1.23955 -1.02591 -0.99515 -0.89386 Alpha occ. eigenvalues -- -0.85687 -0.81098 -0.79997 -0.70704 -0.67118 Alpha occ. eigenvalues -- -0.62962 -0.61531 -0.60438 -0.58469 -0.57342 Alpha occ. eigenvalues -- -0.55605 -0.53502 -0.51530 -0.50322 -0.49732 Alpha occ. eigenvalues -- -0.48446 -0.48142 -0.47248 -0.45718 -0.44710 Alpha occ. eigenvalues -- -0.43548 -0.42481 -0.39298 -0.36329 -0.36167 Alpha occ. eigenvalues -- -0.35581 Alpha virt. eigenvalues -- 0.02557 0.03357 0.03704 0.04141 0.05171 Alpha virt. eigenvalues -- 0.05427 0.05507 0.06015 0.06608 0.07492 Alpha virt. eigenvalues -- 0.07811 0.08277 0.08678 0.09885 0.10184 Alpha virt. eigenvalues -- 0.10669 0.10991 0.11538 0.12260 0.12699 Alpha virt. eigenvalues -- 0.12879 0.12963 0.13587 0.13637 0.14057 Alpha virt. eigenvalues -- 0.14631 0.15035 0.15318 0.15668 0.16386 Alpha virt. eigenvalues -- 0.16591 0.16903 0.17158 0.18121 0.18583 Alpha virt. eigenvalues -- 0.18859 0.19500 0.19978 0.20521 0.20638 Alpha virt. eigenvalues -- 0.21073 0.22114 0.22284 0.23074 0.23382 Alpha virt. eigenvalues -- 0.23621 0.24072 0.24782 0.25026 0.25595 Alpha virt. eigenvalues -- 0.26208 0.26403 0.26636 0.26998 0.27581 Alpha virt. eigenvalues -- 0.28318 0.28791 0.28940 0.29161 0.29710 Alpha virt. eigenvalues -- 0.30318 0.30807 0.30879 0.31896 0.32265 Alpha virt. eigenvalues -- 0.32805 0.32957 0.33416 0.33865 0.34369 Alpha virt. eigenvalues -- 0.34956 0.35444 0.35725 0.36131 0.36842 Alpha virt. eigenvalues -- 0.37343 0.37652 0.38133 0.38306 0.38564 Alpha virt. eigenvalues -- 0.38973 0.39871 0.40026 0.40209 0.40562 Alpha virt. eigenvalues -- 0.40934 0.41683 0.41970 0.42523 0.42766 Alpha virt. eigenvalues -- 0.43320 0.43575 0.43958 0.44066 0.45332 Alpha virt. eigenvalues -- 0.45477 0.45921 0.46193 0.46275 0.46995 Alpha virt. eigenvalues -- 0.47657 0.48177 0.48780 0.49079 0.49801 Alpha virt. eigenvalues -- 0.50378 0.50544 0.50957 0.51160 0.51613 Alpha virt. eigenvalues -- 0.52761 0.53017 0.53744 0.53925 0.54555 Alpha virt. eigenvalues -- 0.54644 0.55142 0.55625 0.56076 0.56297 Alpha virt. eigenvalues -- 0.57190 0.58155 0.58360 0.58711 0.59031 Alpha virt. eigenvalues -- 0.59749 0.60292 0.61178 0.61252 0.61495 Alpha virt. eigenvalues -- 0.62561 0.63226 0.63616 0.64205 0.64536 Alpha virt. eigenvalues -- 0.65931 0.66544 0.66697 0.67615 0.68207 Alpha virt. eigenvalues -- 0.68737 0.69176 0.69517 0.71166 0.71825 Alpha virt. eigenvalues -- 0.72447 0.72842 0.73327 0.74259 0.74915 Alpha virt. eigenvalues -- 0.75138 0.76033 0.76390 0.77387 0.77878 Alpha virt. eigenvalues -- 0.78435 0.79262 0.79479 0.80367 0.80689 Alpha virt. eigenvalues -- 0.81084 0.81407 0.81747 0.82332 0.83214 Alpha virt. eigenvalues -- 0.84276 0.84681 0.85414 0.85540 0.85650 Alpha virt. eigenvalues -- 0.86337 0.87692 0.88134 0.88499 0.89333 Alpha virt. eigenvalues -- 0.89479 0.90362 0.90870 0.91216 0.91624 Alpha virt. eigenvalues -- 0.92400 0.92905 0.93255 0.93722 0.93955 Alpha virt. eigenvalues -- 0.94403 0.94988 0.96082 0.96299 0.96896 Alpha virt. eigenvalues -- 0.97143 0.97881 0.98198 0.98742 0.99524 Alpha virt. eigenvalues -- 1.00078 1.00424 1.01525 1.01707 1.02404 Alpha virt. eigenvalues -- 1.02643 1.03568 1.04065 1.04851 1.04993 Alpha virt. eigenvalues -- 1.05530 1.06731 1.06883 1.08588 1.09054 Alpha virt. eigenvalues -- 1.09508 1.09892 1.10826 1.11199 1.12128 Alpha virt. eigenvalues -- 1.12323 1.12811 1.13087 1.13765 1.14784 Alpha virt. eigenvalues -- 1.14987 1.16186 1.16481 1.16861 1.17055 Alpha virt. eigenvalues -- 1.17987 1.18432 1.19809 1.20891 1.21638 Alpha virt. eigenvalues -- 1.22214 1.22384 1.23516 1.23887 1.24969 Alpha virt. eigenvalues -- 1.25390 1.26359 1.27231 1.27578 1.28862 Alpha virt. eigenvalues -- 1.29313 1.30390 1.30717 1.31694 1.32221 Alpha virt. eigenvalues -- 1.33539 1.33964 1.34182 1.34757 1.35441 Alpha virt. eigenvalues -- 1.36528 1.37453 1.38386 1.38741 1.39011 Alpha virt. eigenvalues -- 1.39797 1.40241 1.40655 1.42349 1.42736 Alpha virt. eigenvalues -- 1.43008 1.43969 1.44658 1.44811 1.45711 Alpha virt. eigenvalues -- 1.47030 1.47172 1.48791 1.49211 1.49608 Alpha virt. eigenvalues -- 1.50675 1.50877 1.52412 1.52797 1.53811 Alpha virt. eigenvalues -- 1.53830 1.54465 1.54482 1.55483 1.56369 Alpha virt. eigenvalues -- 1.57502 1.58131 1.58523 1.59688 1.59996 Alpha virt. eigenvalues -- 1.60267 1.61105 1.61885 1.62368 1.62831 Alpha virt. eigenvalues -- 1.63205 1.64139 1.64971 1.65720 1.66092 Alpha virt. eigenvalues -- 1.66929 1.66983 1.67748 1.68061 1.68668 Alpha virt. eigenvalues -- 1.69366 1.69730 1.70920 1.72493 1.72816 Alpha virt. eigenvalues -- 1.73411 1.74171 1.74609 1.75511 1.76558 Alpha virt. eigenvalues -- 1.76814 1.76947 1.77994 1.78994 1.79369 Alpha virt. eigenvalues -- 1.80085 1.80864 1.81601 1.81805 1.82760 Alpha virt. eigenvalues -- 1.83359 1.83737 1.84640 1.85460 1.86726 Alpha virt. eigenvalues -- 1.87426 1.87921 1.88105 1.89385 1.90649 Alpha virt. eigenvalues -- 1.91571 1.91861 1.93790 1.94046 1.95060 Alpha virt. eigenvalues -- 1.95831 1.96052 1.97183 1.97811 1.99667 Alpha virt. eigenvalues -- 2.00011 2.01547 2.02389 2.03188 2.03880 Alpha virt. eigenvalues -- 2.04099 2.04309 2.06041 2.06632 2.07732 Alpha virt. eigenvalues -- 2.08333 2.09523 2.10426 2.11333 2.12167 Alpha virt. eigenvalues -- 2.14060 2.14128 2.14917 2.15428 2.16275 Alpha virt. eigenvalues -- 2.17251 2.17428 2.18612 2.19745 2.20483 Alpha virt. eigenvalues -- 2.20606 2.22373 2.23048 2.23207 2.24855 Alpha virt. eigenvalues -- 2.25124 2.25774 2.26678 2.28981 2.29950 Alpha virt. eigenvalues -- 2.30761 2.32417 2.33163 2.33767 2.34433 Alpha virt. eigenvalues -- 2.35682 2.36385 2.36951 2.37987 2.38781 Alpha virt. eigenvalues -- 2.38864 2.40620 2.41534 2.42645 2.43165 Alpha virt. eigenvalues -- 2.44554 2.46329 2.47275 2.49229 2.50660 Alpha virt. eigenvalues -- 2.50858 2.52905 2.55676 2.56615 2.57486 Alpha virt. eigenvalues -- 2.58338 2.60029 2.60556 2.62796 2.64265 Alpha virt. eigenvalues -- 2.64634 2.65978 2.67784 2.68418 2.71497 Alpha virt. eigenvalues -- 2.72594 2.75814 2.77128 2.77412 2.79888 Alpha virt. eigenvalues -- 2.80777 2.82881 2.83180 2.85953 2.88750 Alpha virt. eigenvalues -- 2.89416 2.91796 2.93256 2.95295 2.96834 Alpha virt. eigenvalues -- 3.00637 3.01911 3.03633 3.04708 3.05387 Alpha virt. eigenvalues -- 3.06114 3.09319 3.12084 3.14400 3.15450 Alpha virt. eigenvalues -- 3.18305 3.20842 3.22448 3.23538 3.24483 Alpha virt. eigenvalues -- 3.25978 3.27628 3.29489 3.30833 3.31875 Alpha virt. eigenvalues -- 3.32648 3.33040 3.34406 3.36633 3.38318 Alpha virt. eigenvalues -- 3.39640 3.41038 3.42148 3.43351 3.46174 Alpha virt. eigenvalues -- 3.46745 3.46937 3.48109 3.49281 3.50201 Alpha virt. eigenvalues -- 3.51244 3.51743 3.52767 3.54026 3.56168 Alpha virt. eigenvalues -- 3.56791 3.57205 3.59569 3.60088 3.61596 Alpha virt. eigenvalues -- 3.61689 3.63011 3.63482 3.64820 3.65455 Alpha virt. eigenvalues -- 3.66260 3.68321 3.68556 3.69806 3.71206 Alpha virt. eigenvalues -- 3.71332 3.73593 3.74152 3.74951 3.75612 Alpha virt. eigenvalues -- 3.76214 3.79111 3.80155 3.81007 3.81456 Alpha virt. eigenvalues -- 3.81780 3.82619 3.83724 3.84168 3.84737 Alpha virt. eigenvalues -- 3.87448 3.88146 3.89442 3.91609 3.92693 Alpha virt. eigenvalues -- 3.93655 3.94268 3.95537 3.96575 3.97160 Alpha virt. eigenvalues -- 3.97781 3.99169 4.00859 4.02592 4.03061 Alpha virt. eigenvalues -- 4.04068 4.05618 4.06569 4.07636 4.07686 Alpha virt. eigenvalues -- 4.09150 4.10540 4.11885 4.12617 4.13049 Alpha virt. eigenvalues -- 4.14325 4.14773 4.16313 4.18257 4.19040 Alpha virt. eigenvalues -- 4.20605 4.22463 4.22939 4.23331 4.24056 Alpha virt. eigenvalues -- 4.25246 4.27951 4.31857 4.32458 4.32831 Alpha virt. eigenvalues -- 4.34458 4.35459 4.36099 4.38135 4.39554 Alpha virt. eigenvalues -- 4.40916 4.42928 4.43461 4.44337 4.46485 Alpha virt. eigenvalues -- 4.48190 4.49902 4.49974 4.53709 4.54294 Alpha virt. eigenvalues -- 4.55775 4.56534 4.57525 4.58331 4.59167 Alpha virt. eigenvalues -- 4.61132 4.62973 4.63087 4.64373 4.65220 Alpha virt. eigenvalues -- 4.66756 4.69162 4.69873 4.70528 4.71177 Alpha virt. eigenvalues -- 4.73101 4.74465 4.74531 4.76080 4.76896 Alpha virt. eigenvalues -- 4.78287 4.80075 4.81085 4.83763 4.84390 Alpha virt. eigenvalues -- 4.84783 4.86478 4.87874 4.88894 4.91406 Alpha virt. eigenvalues -- 4.93713 4.94979 4.95835 4.98620 4.99562 Alpha virt. eigenvalues -- 5.02813 5.03954 5.05191 5.05478 5.06328 Alpha virt. eigenvalues -- 5.07864 5.09081 5.10804 5.11673 5.13038 Alpha virt. eigenvalues -- 5.15392 5.15954 5.17034 5.18396 5.19758 Alpha virt. eigenvalues -- 5.19839 5.20817 5.23449 5.24654 5.25284 Alpha virt. eigenvalues -- 5.26384 5.28362 5.28923 5.29984 5.32081 Alpha virt. eigenvalues -- 5.33064 5.35496 5.35943 5.38357 5.40041 Alpha virt. eigenvalues -- 5.40713 5.43755 5.45635 5.46882 5.49993 Alpha virt. eigenvalues -- 5.50260 5.51682 5.54555 5.56355 5.57962 Alpha virt. eigenvalues -- 5.60679 5.64859 5.65584 5.66865 5.69933 Alpha virt. eigenvalues -- 5.70706 5.73939 5.81322 5.83064 5.86459 Alpha virt. eigenvalues -- 5.87742 5.88751 5.90448 5.91367 5.95728 Alpha virt. eigenvalues -- 5.96629 5.98199 5.99631 6.01773 6.02344 Alpha virt. eigenvalues -- 6.05212 6.07954 6.08511 6.10641 6.11334 Alpha virt. eigenvalues -- 6.14750 6.17634 6.26818 6.29053 6.30488 Alpha virt. eigenvalues -- 6.31310 6.33722 6.38540 6.42531 6.45209 Alpha virt. eigenvalues -- 6.49559 6.52329 6.54282 6.57463 6.58830 Alpha virt. eigenvalues -- 6.59885 6.62657 6.65207 6.65562 6.67440 Alpha virt. eigenvalues -- 6.69802 6.70778 6.72038 6.73807 6.76067 Alpha virt. eigenvalues -- 6.78606 6.81332 6.83428 6.87017 6.88815 Alpha virt. eigenvalues -- 6.90427 6.92111 6.94635 6.97026 7.01895 Alpha virt. eigenvalues -- 7.02804 7.04871 7.09803 7.10595 7.13187 Alpha virt. eigenvalues -- 7.20981 7.22470 7.24083 7.26580 7.28700 Alpha virt. eigenvalues -- 7.36014 7.37310 7.44446 7.49287 7.51259 Alpha virt. eigenvalues -- 7.62448 7.73608 7.83464 7.85731 8.03341 Alpha virt. eigenvalues -- 8.24180 8.37909 8.42466 13.82973 15.03211 Alpha virt. eigenvalues -- 15.62764 16.25558 17.66345 17.85745 17.97765 Alpha virt. eigenvalues -- 18.38358 18.75783 19.81257 Beta occ. eigenvalues -- -19.35939 -19.31513 -19.31411 -19.30234 -10.36782 Beta occ. eigenvalues -- -10.34791 -10.29349 -10.28956 -10.28667 -10.27949 Beta occ. eigenvalues -- -1.27655 -1.23953 -1.02564 -0.97464 -0.87750 Beta occ. eigenvalues -- -0.85190 -0.80989 -0.79933 -0.70459 -0.66314 Beta occ. eigenvalues -- -0.62828 -0.60957 -0.58745 -0.57338 -0.55538 Beta occ. eigenvalues -- -0.54867 -0.52028 -0.50981 -0.49857 -0.49362 Beta occ. eigenvalues -- -0.48100 -0.47952 -0.46683 -0.45359 -0.43591 Beta occ. eigenvalues -- -0.43132 -0.42362 -0.39104 -0.35765 -0.34382 Beta virt. eigenvalues -- -0.02889 0.02557 0.03370 0.03704 0.04161 Beta virt. eigenvalues -- 0.05181 0.05435 0.05528 0.06026 0.06602 Beta virt. eigenvalues -- 0.07526 0.07817 0.08279 0.08685 0.09908 Beta virt. eigenvalues -- 0.10207 0.10698 0.11042 0.11545 0.12287 Beta virt. eigenvalues -- 0.12784 0.12917 0.12979 0.13625 0.13653 Beta virt. eigenvalues -- 0.14062 0.14664 0.15086 0.15337 0.15690 Beta virt. eigenvalues -- 0.16390 0.16646 0.16913 0.17201 0.18323 Beta virt. eigenvalues -- 0.18656 0.19038 0.19625 0.19998 0.20587 Beta virt. eigenvalues -- 0.20730 0.21099 0.22213 0.22488 0.23288 Beta virt. eigenvalues -- 0.23511 0.23683 0.24160 0.24822 0.25078 Beta virt. eigenvalues -- 0.25617 0.26215 0.26461 0.26675 0.27140 Beta virt. eigenvalues -- 0.27885 0.28543 0.28859 0.29052 0.29273 Beta virt. eigenvalues -- 0.29899 0.30386 0.30920 0.30997 0.31931 Beta virt. eigenvalues -- 0.32327 0.32848 0.33012 0.33445 0.33885 Beta virt. eigenvalues -- 0.34477 0.34987 0.35469 0.35750 0.36162 Beta virt. eigenvalues -- 0.36866 0.37361 0.37725 0.38150 0.38339 Beta virt. eigenvalues -- 0.38597 0.38999 0.39899 0.40053 0.40219 Beta virt. eigenvalues -- 0.40589 0.40943 0.41701 0.42007 0.42520 Beta virt. eigenvalues -- 0.42794 0.43338 0.43573 0.43978 0.44102 Beta virt. eigenvalues -- 0.45333 0.45509 0.45933 0.46213 0.46307 Beta virt. eigenvalues -- 0.47041 0.47660 0.48197 0.48837 0.49113 Beta virt. eigenvalues -- 0.49828 0.50399 0.50604 0.50997 0.51175 Beta virt. eigenvalues -- 0.51626 0.52776 0.53045 0.53756 0.53956 Beta virt. eigenvalues -- 0.54564 0.54694 0.55161 0.55658 0.56129 Beta virt. eigenvalues -- 0.56317 0.57193 0.58172 0.58434 0.58717 Beta virt. eigenvalues -- 0.59043 0.59747 0.60313 0.61220 0.61288 Beta virt. eigenvalues -- 0.61520 0.62590 0.63273 0.63651 0.64221 Beta virt. eigenvalues -- 0.64603 0.65978 0.66573 0.66738 0.67688 Beta virt. eigenvalues -- 0.68215 0.68765 0.69275 0.69552 0.71192 Beta virt. eigenvalues -- 0.71908 0.72552 0.72876 0.73525 0.74428 Beta virt. eigenvalues -- 0.74976 0.75152 0.76076 0.76410 0.77429 Beta virt. eigenvalues -- 0.77918 0.78565 0.79340 0.79582 0.80412 Beta virt. eigenvalues -- 0.80761 0.81135 0.81454 0.81772 0.82406 Beta virt. eigenvalues -- 0.83278 0.84388 0.84740 0.85418 0.85612 Beta virt. eigenvalues -- 0.85701 0.86372 0.87733 0.88154 0.88588 Beta virt. eigenvalues -- 0.89443 0.89606 0.90383 0.90888 0.91260 Beta virt. eigenvalues -- 0.91653 0.92411 0.92936 0.93285 0.93776 Beta virt. eigenvalues -- 0.93987 0.94513 0.95094 0.96145 0.96422 Beta virt. eigenvalues -- 0.96995 0.97287 0.97916 0.98244 0.98826 Beta virt. eigenvalues -- 0.99545 1.00140 1.00457 1.01604 1.01787 Beta virt. eigenvalues -- 1.02460 1.02730 1.03699 1.04154 1.04913 Beta virt. eigenvalues -- 1.05115 1.05629 1.06774 1.06958 1.08631 Beta virt. eigenvalues -- 1.09119 1.09594 1.09924 1.10918 1.11269 Beta virt. eigenvalues -- 1.12171 1.12357 1.12828 1.13145 1.13765 Beta virt. eigenvalues -- 1.14832 1.15006 1.16208 1.16479 1.16922 Beta virt. eigenvalues -- 1.17129 1.18047 1.18468 1.19849 1.20935 Beta virt. eigenvalues -- 1.21740 1.22250 1.22488 1.23548 1.23904 Beta virt. eigenvalues -- 1.24999 1.25466 1.26375 1.27342 1.27597 Beta virt. eigenvalues -- 1.28931 1.29356 1.30437 1.30778 1.31752 Beta virt. eigenvalues -- 1.32319 1.33562 1.33994 1.34283 1.34773 Beta virt. eigenvalues -- 1.35498 1.36558 1.37541 1.38487 1.38770 Beta virt. eigenvalues -- 1.39132 1.39887 1.40269 1.40736 1.42493 Beta virt. eigenvalues -- 1.42784 1.43062 1.44017 1.44738 1.44846 Beta virt. eigenvalues -- 1.45816 1.47065 1.47208 1.48844 1.49256 Beta virt. eigenvalues -- 1.49627 1.50839 1.50979 1.52527 1.52853 Beta virt. eigenvalues -- 1.53862 1.53878 1.54541 1.54696 1.55531 Beta virt. eigenvalues -- 1.56407 1.57537 1.58200 1.58541 1.59850 Beta virt. eigenvalues -- 1.60125 1.60335 1.61138 1.61931 1.62462 Beta virt. eigenvalues -- 1.63039 1.63219 1.64150 1.65014 1.65794 Beta virt. eigenvalues -- 1.66236 1.67001 1.67045 1.67800 1.68087 Beta virt. eigenvalues -- 1.68709 1.69402 1.69774 1.70978 1.72580 Beta virt. eigenvalues -- 1.72906 1.73438 1.74233 1.74707 1.75540 Beta virt. eigenvalues -- 1.76625 1.76893 1.76993 1.78161 1.79179 Beta virt. eigenvalues -- 1.79421 1.80116 1.80921 1.81685 1.81898 Beta virt. eigenvalues -- 1.82861 1.83450 1.83780 1.84744 1.85501 Beta virt. eigenvalues -- 1.86817 1.87477 1.87982 1.88219 1.89436 Beta virt. eigenvalues -- 1.90767 1.91614 1.91995 1.93919 1.94168 Beta virt. eigenvalues -- 1.95214 1.95897 1.96076 1.97274 1.97990 Beta virt. eigenvalues -- 1.99767 2.00183 2.01593 2.02620 2.03303 Beta virt. eigenvalues -- 2.03974 2.04195 2.04457 2.06152 2.06740 Beta virt. eigenvalues -- 2.07993 2.08384 2.09630 2.10491 2.11616 Beta virt. eigenvalues -- 2.12224 2.14152 2.14308 2.15129 2.15684 Beta virt. eigenvalues -- 2.16365 2.17542 2.17794 2.18719 2.20072 Beta virt. eigenvalues -- 2.20678 2.20720 2.22663 2.23132 2.23488 Beta virt. eigenvalues -- 2.25217 2.25505 2.25958 2.26842 2.29199 Beta virt. eigenvalues -- 2.30501 2.31185 2.32720 2.33344 2.34009 Beta virt. eigenvalues -- 2.34600 2.35897 2.36580 2.37138 2.38477 Beta virt. eigenvalues -- 2.38991 2.39057 2.40862 2.41940 2.42967 Beta virt. eigenvalues -- 2.43236 2.45129 2.46496 2.47451 2.49286 Beta virt. eigenvalues -- 2.51016 2.51387 2.53067 2.55890 2.56797 Beta virt. eigenvalues -- 2.57713 2.58541 2.60313 2.60778 2.63185 Beta virt. eigenvalues -- 2.64518 2.64957 2.66338 2.67897 2.68996 Beta virt. eigenvalues -- 2.71705 2.72990 2.76013 2.77273 2.77641 Beta virt. eigenvalues -- 2.80043 2.81005 2.82987 2.83357 2.86059 Beta virt. eigenvalues -- 2.89080 2.89535 2.91858 2.93593 2.95400 Beta virt. eigenvalues -- 2.96984 3.00972 3.02148 3.03826 3.04988 Beta virt. eigenvalues -- 3.05682 3.06295 3.09486 3.12427 3.14595 Beta virt. eigenvalues -- 3.15649 3.18434 3.20966 3.22696 3.23606 Beta virt. eigenvalues -- 3.24639 3.26497 3.27761 3.29713 3.31387 Beta virt. eigenvalues -- 3.31992 3.32854 3.33300 3.34629 3.36685 Beta virt. eigenvalues -- 3.38361 3.39711 3.41133 3.42201 3.43415 Beta virt. eigenvalues -- 3.46200 3.46986 3.47164 3.48355 3.49380 Beta virt. eigenvalues -- 3.50255 3.51319 3.51941 3.52945 3.54076 Beta virt. eigenvalues -- 3.56235 3.56843 3.57258 3.59649 3.60141 Beta virt. eigenvalues -- 3.61624 3.61753 3.63067 3.63616 3.64857 Beta virt. eigenvalues -- 3.65486 3.66311 3.68405 3.68627 3.69952 Beta virt. eigenvalues -- 3.71267 3.71373 3.73640 3.74183 3.75046 Beta virt. eigenvalues -- 3.75660 3.76286 3.79199 3.80266 3.81092 Beta virt. eigenvalues -- 3.81502 3.81836 3.82658 3.83772 3.84209 Beta virt. eigenvalues -- 3.84765 3.87479 3.88202 3.89481 3.91643 Beta virt. eigenvalues -- 3.92757 3.93681 3.94295 3.95663 3.96632 Beta virt. eigenvalues -- 3.97248 3.97905 3.99244 4.00950 4.02667 Beta virt. eigenvalues -- 4.03120 4.04122 4.05644 4.06636 4.07670 Beta virt. eigenvalues -- 4.07732 4.09172 4.10610 4.11976 4.12699 Beta virt. eigenvalues -- 4.13115 4.14426 4.14853 4.16407 4.18325 Beta virt. eigenvalues -- 4.19075 4.20720 4.22529 4.22973 4.23386 Beta virt. eigenvalues -- 4.24109 4.25297 4.28029 4.31922 4.32706 Beta virt. eigenvalues -- 4.32918 4.34560 4.35600 4.36178 4.38193 Beta virt. eigenvalues -- 4.39638 4.41038 4.42971 4.43544 4.44525 Beta virt. eigenvalues -- 4.46832 4.48365 4.49977 4.50015 4.53795 Beta virt. eigenvalues -- 4.54743 4.55826 4.56575 4.57688 4.58473 Beta virt. eigenvalues -- 4.59338 4.61213 4.63075 4.63539 4.64448 Beta virt. eigenvalues -- 4.66224 4.66860 4.69371 4.70154 4.71022 Beta virt. eigenvalues -- 4.71280 4.73130 4.74538 4.74604 4.76412 Beta virt. eigenvalues -- 4.77074 4.78375 4.80639 4.81310 4.83916 Beta virt. eigenvalues -- 4.84667 4.85377 4.86624 4.87962 4.89092 Beta virt. eigenvalues -- 4.91488 4.94437 4.95214 4.95894 4.98738 Beta virt. eigenvalues -- 4.99790 5.02887 5.04088 5.05252 5.05539 Beta virt. eigenvalues -- 5.06371 5.08076 5.09207 5.10899 5.11727 Beta virt. eigenvalues -- 5.13248 5.15414 5.16051 5.17215 5.18487 Beta virt. eigenvalues -- 5.19789 5.19877 5.20918 5.23487 5.24709 Beta virt. eigenvalues -- 5.25311 5.26499 5.28412 5.28978 5.30013 Beta virt. eigenvalues -- 5.32143 5.33123 5.35605 5.35985 5.38475 Beta virt. eigenvalues -- 5.40103 5.40848 5.43832 5.45691 5.46919 Beta virt. eigenvalues -- 5.50054 5.50296 5.51726 5.54616 5.56415 Beta virt. eigenvalues -- 5.58000 5.60819 5.64948 5.65661 5.66922 Beta virt. eigenvalues -- 5.69961 5.70735 5.74055 5.81633 5.83636 Beta virt. eigenvalues -- 5.86686 5.87775 5.88798 5.90516 5.91511 Beta virt. eigenvalues -- 5.95776 5.96910 5.98355 5.99898 6.01952 Beta virt. eigenvalues -- 6.02703 6.05421 6.08178 6.09389 6.11546 Beta virt. eigenvalues -- 6.12648 6.15002 6.17858 6.27402 6.29547 Beta virt. eigenvalues -- 6.30852 6.33702 6.37287 6.40788 6.43253 Beta virt. eigenvalues -- 6.45298 6.49798 6.53558 6.54991 6.58142 Beta virt. eigenvalues -- 6.59424 6.60251 6.64139 6.65845 6.65916 Beta virt. eigenvalues -- 6.67806 6.70049 6.71873 6.73392 6.75061 Beta virt. eigenvalues -- 6.77242 6.78944 6.82220 6.83873 6.90419 Beta virt. eigenvalues -- 6.91984 6.92330 6.93869 6.95886 6.97171 Beta virt. eigenvalues -- 7.01977 7.02899 7.09135 7.10808 7.11610 Beta virt. eigenvalues -- 7.13698 7.21178 7.24197 7.26522 7.27956 Beta virt. eigenvalues -- 7.29868 7.36060 7.40028 7.45938 7.49435 Beta virt. eigenvalues -- 7.54374 7.62458 7.73615 7.84029 7.86323 Beta virt. eigenvalues -- 8.04657 8.24188 8.37947 8.43452 13.85686 Beta virt. eigenvalues -- 15.03217 15.62789 16.26843 17.66336 17.85749 Beta virt. eigenvalues -- 17.97797 18.38393 18.75793 19.81300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.498582 0.330647 -0.027234 -0.040902 -0.027967 -0.107968 2 C 0.330647 7.184890 0.404449 0.556466 -0.896655 -0.035019 3 H -0.027234 0.404449 0.407642 -0.015469 -0.035019 0.016325 4 H -0.040902 0.556466 -0.015469 0.535449 -0.197984 0.025471 5 C -0.027967 -0.896655 -0.035019 -0.197984 6.937852 -0.590881 6 C -0.107968 -0.035019 0.016325 0.025471 -0.590881 6.919158 7 H 0.005651 0.050952 0.018967 0.000638 -0.190634 0.150194 8 H -0.004076 0.054029 0.007557 0.003055 -0.203254 0.397437 9 C -0.014592 -0.139627 -0.017897 0.014022 0.222007 -0.197449 10 H -0.004814 0.000304 -0.008851 0.004807 0.068965 -0.125235 11 C -0.000286 -0.009008 -0.000047 -0.003752 -0.020859 0.027597 12 H 0.009155 0.002343 0.000853 -0.003378 -0.029341 -0.009226 13 H -0.001761 -0.004581 0.000318 -0.000376 0.035479 -0.029483 14 H -0.001801 0.000366 -0.000405 -0.000131 -0.022056 0.018082 15 C 0.032049 -0.195183 -0.053328 -0.052632 -0.628009 -0.014426 16 H 0.003854 -0.037099 -0.011211 -0.004768 -0.003105 -0.035325 17 H 0.002543 0.005472 -0.006978 0.003126 -0.099579 -0.015145 18 H -0.003954 -0.024794 0.001805 -0.023010 -0.058972 -0.008525 19 O 0.030626 0.080981 -0.007407 0.037889 -0.324652 0.108946 20 O -0.005092 0.027487 0.001375 -0.003597 -0.116306 -0.005605 21 O 0.004973 0.012568 0.001238 -0.000527 -0.031137 0.106818 22 O -0.001139 -0.000076 -0.001791 -0.000494 0.005101 0.101687 23 H 0.000105 0.001153 0.000338 -0.000060 0.004850 -0.002388 7 8 9 10 11 12 1 H 0.005651 -0.004076 -0.014592 -0.004814 -0.000286 0.009155 2 C 0.050952 0.054029 -0.139627 0.000304 -0.009008 0.002343 3 H 0.018967 0.007557 -0.017897 -0.008851 -0.000047 0.000853 4 H 0.000638 0.003055 0.014022 0.004807 -0.003752 -0.003378 5 C -0.190634 -0.203254 0.222007 0.068965 -0.020859 -0.029341 6 C 0.150194 0.397437 -0.197449 -0.125235 0.027597 -0.009226 7 H 1.123315 0.002979 -0.239005 -0.004797 -0.050029 0.043034 8 H 0.002979 0.773892 -0.244046 -0.029482 0.014708 0.006074 9 C -0.239005 -0.244046 6.408979 0.271121 -0.156994 0.011318 10 H -0.004797 -0.029482 0.271121 0.717833 -0.076060 0.007595 11 C -0.050029 0.014708 -0.156994 -0.076060 6.097764 0.315546 12 H 0.043034 0.006074 0.011318 0.007595 0.315546 0.392061 13 H -0.053469 -0.003863 -0.021431 0.006109 0.421853 -0.044370 14 H -0.015151 0.000631 -0.052171 -0.054814 0.449438 -0.038686 15 C -0.148810 -0.033303 0.038280 0.000440 -0.000847 -0.002808 16 H -0.004535 -0.016309 0.014637 0.000913 0.002836 0.000439 17 H -0.048683 -0.008004 0.005263 0.000266 -0.001965 -0.001180 18 H -0.006618 0.002988 -0.004247 -0.000965 0.001819 0.000495 19 O -0.023085 0.003163 -0.007702 -0.010147 -0.014616 0.007086 20 O -0.017943 0.020282 -0.027067 -0.002588 0.012733 0.008632 21 O 0.074132 0.068753 -0.371351 -0.088979 0.007756 -0.005488 22 O -0.037658 -0.099427 -0.109567 0.036770 -0.018489 -0.002630 23 H 0.001581 0.007998 -0.010199 0.024036 -0.000338 0.000585 13 14 15 16 17 18 1 H -0.001761 -0.001801 0.032049 0.003854 0.002543 -0.003954 2 C -0.004581 0.000366 -0.195183 -0.037099 0.005472 -0.024794 3 H 0.000318 -0.000405 -0.053328 -0.011211 -0.006978 0.001805 4 H -0.000376 -0.000131 -0.052632 -0.004768 0.003126 -0.023010 5 C 0.035479 -0.022056 -0.628009 -0.003105 -0.099579 -0.058972 6 C -0.029483 0.018082 -0.014426 -0.035325 -0.015145 -0.008525 7 H -0.053469 -0.015151 -0.148810 -0.004535 -0.048683 -0.006618 8 H -0.003863 0.000631 -0.033303 -0.016309 -0.008004 0.002988 9 C -0.021431 -0.052171 0.038280 0.014637 0.005263 -0.004247 10 H 0.006109 -0.054814 0.000440 0.000913 0.000266 -0.000965 11 C 0.421853 0.449438 -0.000847 0.002836 -0.001965 0.001819 12 H -0.044370 -0.038686 -0.002808 0.000439 -0.001180 0.000495 13 H 0.448119 0.008896 0.000238 0.000084 -0.000274 0.000531 14 H 0.008896 0.495565 0.001959 0.000107 -0.000035 0.000175 15 C 0.000238 0.001959 7.186911 0.463640 0.489814 0.462845 16 H 0.000084 0.000107 0.463640 0.380286 0.002621 0.006618 17 H -0.000274 -0.000035 0.489814 0.002621 0.391095 -0.011435 18 H 0.000531 0.000175 0.462845 0.006618 -0.011435 0.417600 19 O -0.003387 0.002445 0.000899 -0.012303 0.024416 -0.030907 20 O -0.004329 0.004224 -0.008249 -0.004999 0.018644 0.004402 21 O -0.001305 0.031887 0.000015 0.000038 -0.000674 0.000063 22 O -0.002541 0.000867 0.003419 -0.000193 0.001028 0.000352 23 H -0.000651 -0.001072 -0.000871 -0.000278 0.000008 0.000012 19 20 21 22 23 1 H 0.030626 -0.005092 0.004973 -0.001139 0.000105 2 C 0.080981 0.027487 0.012568 -0.000076 0.001153 3 H -0.007407 0.001375 0.001238 -0.001791 0.000338 4 H 0.037889 -0.003597 -0.000527 -0.000494 -0.000060 5 C -0.324652 -0.116306 -0.031137 0.005101 0.004850 6 C 0.108946 -0.005605 0.106818 0.101687 -0.002388 7 H -0.023085 -0.017943 0.074132 -0.037658 0.001581 8 H 0.003163 0.020282 0.068753 -0.099427 0.007998 9 C -0.007702 -0.027067 -0.371351 -0.109567 -0.010199 10 H -0.010147 -0.002588 -0.088979 0.036770 0.024036 11 C -0.014616 0.012733 0.007756 -0.018489 -0.000338 12 H 0.007086 0.008632 -0.005488 -0.002630 0.000585 13 H -0.003387 -0.004329 -0.001305 -0.002541 -0.000651 14 H 0.002445 0.004224 0.031887 0.000867 -0.001072 15 C 0.000899 -0.008249 0.000015 0.003419 -0.000871 16 H -0.012303 -0.004999 0.000038 -0.000193 -0.000278 17 H 0.024416 0.018644 -0.000674 0.001028 0.000008 18 H -0.030907 0.004402 0.000063 0.000352 0.000012 19 O 8.800494 -0.335227 0.000859 0.000617 -0.000128 20 O -0.335227 8.882316 0.002752 -0.000516 0.000056 21 O 0.000859 0.002752 8.860386 -0.130998 -0.004222 22 O 0.000617 -0.000516 -0.130998 8.391855 0.178393 23 H -0.000128 0.000056 -0.004222 0.178393 0.652975 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001308 -0.006404 0.004072 -0.005491 0.007341 0.000302 2 C -0.006404 0.027934 -0.006346 0.012428 -0.027943 -0.013808 3 H 0.004072 -0.006346 -0.001985 -0.001618 0.007781 -0.002046 4 H -0.005491 0.012428 -0.001618 0.010497 -0.021328 -0.001231 5 C 0.007341 -0.027943 0.007781 -0.021328 -0.013132 0.051965 6 C 0.000302 -0.013808 -0.002046 -0.001231 0.051965 0.009994 7 H 0.000580 -0.007335 -0.000121 -0.001156 0.023467 -0.008579 8 H -0.002521 0.013014 -0.001498 0.003108 -0.034213 -0.020396 9 C 0.001645 -0.006918 0.001496 -0.002064 0.002148 0.000258 10 H 0.000005 -0.001394 0.000757 -0.000527 0.001156 0.002334 11 C -0.000309 0.002952 0.000045 0.000083 -0.007030 0.008179 12 H 0.000223 -0.001672 0.000013 -0.000212 0.005992 -0.004023 13 H -0.000156 -0.000300 0.000020 0.000011 0.000534 -0.000836 14 H 0.000435 0.001845 -0.000025 0.000067 -0.003059 0.001716 15 C -0.000665 0.008993 -0.001173 0.004460 -0.020730 0.005095 16 H 0.000451 -0.006782 0.000114 -0.001924 0.012321 0.002144 17 H -0.000158 0.004608 0.000070 0.001012 -0.008004 -0.000154 18 H -0.000290 0.004018 -0.000231 0.001929 -0.010336 -0.000151 19 O -0.000065 0.007949 0.000681 0.004169 0.007250 -0.018788 20 O -0.000296 -0.000185 -0.000074 -0.000378 0.024608 -0.003809 21 O -0.000016 0.000309 0.000048 0.000025 -0.000610 0.000129 22 O 0.000007 0.000180 0.000019 -0.000002 -0.000607 0.000899 23 H -0.000003 -0.000021 -0.000009 0.000001 0.000129 -0.000189 7 8 9 10 11 12 1 H 0.000580 -0.002521 0.001645 0.000005 -0.000309 0.000223 2 C -0.007335 0.013014 -0.006918 -0.001394 0.002952 -0.001672 3 H -0.000121 -0.001498 0.001496 0.000757 0.000045 0.000013 4 H -0.001156 0.003108 -0.002064 -0.000527 0.000083 -0.000212 5 C 0.023467 -0.034213 0.002148 0.001156 -0.007030 0.005992 6 C -0.008579 -0.020396 0.000258 0.002334 0.008179 -0.004023 7 H 0.018715 -0.037425 0.013622 0.003213 -0.002166 0.000746 8 H -0.037425 0.089967 -0.026586 -0.005864 0.002561 -0.001721 9 C 0.013622 -0.026586 0.026755 0.003852 -0.010915 0.004702 10 H 0.003213 -0.005864 0.003852 -0.000058 -0.001365 0.001079 11 C -0.002166 0.002561 -0.010915 -0.001365 0.021229 -0.002169 12 H 0.000746 -0.001721 0.004702 0.001079 -0.002169 0.000416 13 H 0.000811 -0.000821 0.005306 0.000338 -0.005787 0.002266 14 H -0.002333 0.002380 -0.010066 -0.002481 0.001577 -0.005503 15 C -0.003036 0.016728 -0.005065 -0.000756 0.001040 -0.000006 16 H 0.002056 -0.006789 0.000858 0.000127 0.000134 0.000002 17 H -0.003625 0.006441 -0.001245 -0.000197 -0.000111 -0.000035 18 H -0.000591 0.001773 -0.000438 -0.000043 -0.000090 -0.000027 19 O 0.009291 -0.008377 0.009967 0.001509 -0.005659 0.002572 20 O -0.008860 0.006119 -0.004941 -0.000790 0.003917 -0.003903 21 O -0.000912 0.001677 -0.002058 -0.000273 0.001001 -0.000295 22 O 0.000077 0.000221 -0.000494 -0.000140 -0.000042 0.000000 23 H -0.000097 0.000187 -0.000082 -0.000100 0.000016 -0.000021 13 14 15 16 17 18 1 H -0.000156 0.000435 -0.000665 0.000451 -0.000158 -0.000290 2 C -0.000300 0.001845 0.008993 -0.006782 0.004608 0.004018 3 H 0.000020 -0.000025 -0.001173 0.000114 0.000070 -0.000231 4 H 0.000011 0.000067 0.004460 -0.001924 0.001012 0.001929 5 C 0.000534 -0.003059 -0.020730 0.012321 -0.008004 -0.010336 6 C -0.000836 0.001716 0.005095 0.002144 -0.000154 -0.000151 7 H 0.000811 -0.002333 -0.003036 0.002056 -0.003625 -0.000591 8 H -0.000821 0.002380 0.016728 -0.006789 0.006441 0.001773 9 C 0.005306 -0.010066 -0.005065 0.000858 -0.001245 -0.000438 10 H 0.000338 -0.002481 -0.000756 0.000127 -0.000197 -0.000043 11 C -0.005787 0.001577 0.001040 0.000134 -0.000111 -0.000090 12 H 0.002266 -0.005503 -0.000006 0.000002 -0.000035 -0.000027 13 H -0.002497 -0.005112 -0.000388 -0.000048 0.000021 -0.000015 14 H -0.005112 0.018814 0.000761 0.000051 0.000057 0.000029 15 C -0.000388 0.000761 0.013107 -0.001044 -0.000345 0.002840 16 H -0.000048 0.000051 -0.001044 0.002689 -0.001865 -0.003031 17 H 0.000021 0.000057 -0.000345 -0.001865 0.002462 0.001012 18 H -0.000015 0.000029 0.002840 -0.003031 0.001012 0.002401 19 O 0.001193 -0.004045 -0.012778 -0.001482 0.002226 0.003205 20 O -0.000253 0.003527 -0.007727 0.002353 -0.006318 -0.002473 21 O -0.000490 0.000890 0.000266 -0.000009 0.000062 0.000014 22 O -0.000027 0.000151 -0.000142 0.000043 -0.000045 -0.000009 23 H -0.000020 0.000076 0.000033 -0.000004 0.000005 0.000002 19 20 21 22 23 1 H -0.000065 -0.000296 -0.000016 0.000007 -0.000003 2 C 0.007949 -0.000185 0.000309 0.000180 -0.000021 3 H 0.000681 -0.000074 0.000048 0.000019 -0.000009 4 H 0.004169 -0.000378 0.000025 -0.000002 0.000001 5 C 0.007250 0.024608 -0.000610 -0.000607 0.000129 6 C -0.018788 -0.003809 0.000129 0.000899 -0.000189 7 H 0.009291 -0.008860 -0.000912 0.000077 -0.000097 8 H -0.008377 0.006119 0.001677 0.000221 0.000187 9 C 0.009967 -0.004941 -0.002058 -0.000494 -0.000082 10 H 0.001509 -0.000790 -0.000273 -0.000140 -0.000100 11 C -0.005659 0.003917 0.001001 -0.000042 0.000016 12 H 0.002572 -0.003903 -0.000295 0.000000 -0.000021 13 H 0.001193 -0.000253 -0.000490 -0.000027 -0.000020 14 H -0.004045 0.003527 0.000890 0.000151 0.000076 15 C -0.012778 -0.007727 0.000266 -0.000142 0.000033 16 H -0.001482 0.002353 -0.000009 0.000043 -0.000004 17 H 0.002226 -0.006318 0.000062 -0.000045 0.000005 18 H 0.003205 -0.002473 0.000014 -0.000009 0.000002 19 O 0.473758 -0.181414 -0.000678 0.000025 -0.000019 20 O -0.181414 0.886816 0.000551 0.000030 0.000001 21 O -0.000678 0.000551 0.001141 -0.000085 0.000044 22 O 0.000025 0.000030 -0.000085 -0.000080 0.000021 23 H -0.000019 0.000001 0.000044 0.000021 -0.000008 Mulliken charges and spin densities: 1 2 1 H 0.323400 -0.000005 2 C -1.370064 0.005124 3 H 0.324772 -0.000007 4 H 0.166157 0.001860 5 C 2.202157 -0.002300 6 C -0.695038 0.009007 7 H 0.368974 -0.003657 8 H 0.278219 -0.002035 9 C 0.627719 -0.000262 10 H 0.267573 0.000385 11 C -0.998762 0.007092 12 H 0.331891 -0.001574 13 H 0.250191 -0.006249 14 H 0.171679 -0.000246 15 C -1.542042 -0.000532 16 H 0.254050 0.000365 17 H 0.249657 -0.004126 18 H 0.273722 -0.000501 19 O -0.328861 0.290490 20 O -0.451385 0.706499 21 O -0.537555 0.000732 22 O -0.314570 -0.000001 23 H 0.148116 -0.000060 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.555735 0.006972 5 C 2.202157 -0.002300 6 C -0.047845 0.003316 9 C 0.895292 0.000123 11 C -0.245001 -0.000977 15 C -0.764613 -0.004793 19 O -0.328861 0.290490 20 O -0.451385 0.706499 21 O -0.537555 0.000732 22 O -0.166454 -0.000061 APT charges: 1 1 H 0.005936 2 C -0.018418 3 H 0.013191 4 H 0.002868 5 C 0.460606 6 C -0.072647 7 H 0.011210 8 H 0.020811 9 C 0.485928 10 H -0.062170 11 C -0.012837 12 H 0.021199 13 H 0.012409 14 H -0.000993 15 C -0.032409 16 H 0.015424 17 H 0.019398 18 H -0.005757 19 O -0.323856 20 O -0.130653 21 O -0.332108 22 O -0.322139 23 H 0.245010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.003576 5 C 0.460606 6 C -0.040626 9 C 0.423757 11 C 0.019777 15 C -0.003344 19 O -0.323856 20 O -0.130653 21 O -0.332108 22 O -0.077129 Electronic spatial extent (au): = 1700.9860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7771 Y= -2.2650 Z= 2.4177 Tot= 3.4029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1239 YY= -62.0775 ZZ= -61.2289 XY= 3.7880 XZ= 3.8821 YZ= -0.0320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3529 YY= -0.6007 ZZ= 0.2478 XY= 3.7880 XZ= 3.8821 YZ= -0.0320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8832 YYY= -0.4959 ZZZ= -3.1713 XYY= 9.2989 XXY= -20.1080 XXZ= 18.5058 XZZ= 1.1895 YZZ= 0.8542 YYZ= 1.8476 XYZ= -5.2856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.7885 YYYY= -534.1050 ZZZZ= -308.7322 XXXY= -57.9198 XXXZ= 46.0988 YYYX= -16.7032 YYYZ= -2.3154 ZZZX= 0.8628 ZZZY= -3.0173 XXYY= -302.9561 XXZZ= -268.2482 YYZZ= -142.2787 XXYZ= -9.8814 YYXZ= 1.7294 ZZXY= -3.8074 N-N= 6.036460132008D+02 E-N=-2.465231164424D+03 KE= 5.340865079230D+02 Exact polarizability: 99.186 -2.279 96.293 1.954 -2.254 86.363 Approx polarizability: 96.958 -5.328 104.385 1.112 -4.370 99.411 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.55465 -0.19791 -0.18501 2 C(13) -0.00107 -1.19940 -0.42797 -0.40008 3 H(1) -0.00045 -2.02090 -0.72111 -0.67410 4 H(1) -0.00006 -0.27946 -0.09972 -0.09322 5 C(13) -0.00954 -10.72478 -3.82687 -3.57740 6 C(13) 0.00274 3.08335 1.10022 1.02849 7 H(1) -0.00022 -0.98654 -0.35202 -0.32907 8 H(1) -0.00038 -1.69318 -0.60417 -0.56479 9 C(13) -0.00037 -0.41464 -0.14795 -0.13831 10 H(1) 0.00016 0.73182 0.26113 0.24411 11 C(13) -0.00020 -0.22685 -0.08094 -0.07567 12 H(1) -0.00002 -0.09558 -0.03410 -0.03188 13 H(1) 0.00008 0.35834 0.12786 0.11953 14 H(1) -0.00010 -0.44281 -0.15801 -0.14771 15 C(13) 0.00290 3.26577 1.16531 1.08934 16 H(1) -0.00040 -1.80196 -0.64298 -0.60107 17 H(1) -0.00008 -0.34009 -0.12135 -0.11344 18 H(1) -0.00025 -1.11950 -0.39947 -0.37342 19 O(17) 0.03998 -24.23652 -8.64819 -8.08443 20 O(17) 0.04023 -24.38570 -8.70142 -8.13419 21 O(17) 0.00062 -0.37838 -0.13502 -0.12621 22 O(17) 0.00000 -0.00212 -0.00076 -0.00071 23 H(1) 0.00000 -0.02167 -0.00773 -0.00723 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002444 -0.001879 0.004323 2 Atom -0.003034 0.003201 -0.000167 3 Atom -0.001482 0.002106 -0.000624 4 Atom -0.004251 0.002237 0.002014 5 Atom -0.003526 0.010416 -0.006890 6 Atom 0.009943 -0.007719 -0.002224 7 Atom 0.006965 -0.002409 -0.004556 8 Atom 0.000672 0.002502 -0.003174 9 Atom 0.005439 -0.002421 -0.003018 10 Atom 0.002564 -0.001599 -0.000964 11 Atom 0.005771 -0.004547 -0.001224 12 Atom 0.005239 -0.004341 -0.000899 13 Atom 0.007743 -0.003298 -0.004445 14 Atom 0.002644 -0.001603 -0.001041 15 Atom -0.011118 0.010006 0.001112 16 Atom -0.003259 0.006183 -0.002925 17 Atom -0.008292 0.010478 -0.002186 18 Atom -0.002328 0.007981 -0.005652 19 Atom 1.161351 -0.319365 -0.841986 20 Atom 2.118763 -0.650676 -1.468087 21 Atom 0.005095 -0.002236 -0.002860 22 Atom 0.001404 -0.000588 -0.000817 23 Atom 0.000978 -0.000351 -0.000628 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002336 0.004383 -0.005155 2 Atom -0.002553 0.002939 -0.006505 3 Atom -0.001829 0.001306 -0.002946 4 Atom 0.000649 -0.000558 -0.006440 5 Atom -0.008867 0.001356 -0.002888 6 Atom -0.006428 -0.014352 -0.001542 7 Atom -0.010263 -0.006035 0.002784 8 Atom -0.004561 -0.001018 0.000655 9 Atom -0.002603 0.001838 -0.000672 10 Atom -0.001947 0.002401 -0.000950 11 Atom 0.003148 0.001673 -0.000402 12 Atom 0.005389 0.007864 0.003088 13 Atom 0.004373 0.001138 -0.000172 14 Atom 0.001327 0.001777 0.000429 15 Atom 0.005142 0.008070 0.011866 16 Atom -0.001254 0.000351 0.000775 17 Atom 0.000366 0.000218 0.007420 18 Atom 0.006425 0.000041 0.000093 19 Atom 0.942083 0.211690 0.117458 20 Atom 1.736338 0.381761 0.206519 21 Atom -0.000250 0.000127 0.000018 22 Atom -0.001171 0.000057 -0.000079 23 Atom -0.000697 0.000193 -0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.581 -0.921 -0.861 -0.3292 0.7469 0.5778 1 H(1) Bbb -0.0045 -2.398 -0.856 -0.800 0.8606 0.4891 -0.1419 Bcc 0.0093 4.979 1.777 1.661 0.3886 -0.4505 0.8038 Baa -0.0056 -0.750 -0.268 -0.250 -0.4492 0.4435 0.7756 2 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 0.8436 0.4963 0.2048 Bcc 0.0094 1.263 0.451 0.421 -0.2941 0.7463 -0.5971 Baa -0.0026 -1.361 -0.486 -0.454 -0.3586 0.3944 0.8461 3 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 0.8706 0.4684 0.1506 Bcc 0.0048 2.556 0.912 0.853 -0.3369 0.7906 -0.5114 Baa -0.0044 -2.331 -0.832 -0.777 0.6820 -0.5438 -0.4891 4 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.7284 0.4445 0.5214 Bcc 0.0086 4.601 1.642 1.535 0.0662 0.7118 -0.6992 Baa -0.0078 -1.052 -0.375 -0.351 0.8908 0.4462 0.0853 5 C(13) Bbb -0.0073 -0.986 -0.352 -0.329 -0.1397 0.0906 0.9860 Bcc 0.0152 2.038 0.727 0.680 -0.4323 0.8903 -0.1430 Baa -0.0151 -2.032 -0.725 -0.678 0.5121 0.5756 0.6375 6 C(13) Bbb -0.0050 -0.678 -0.242 -0.226 -0.1973 0.8012 -0.5649 Bcc 0.0202 2.710 0.967 0.904 0.8359 -0.1636 -0.5239 Baa -0.0093 -4.963 -1.771 -1.655 0.5866 0.7498 0.3061 7 H(1) Bbb -0.0064 -3.415 -1.219 -1.139 0.0776 -0.4283 0.9003 Bcc 0.0157 8.378 2.990 2.795 0.8061 -0.5043 -0.3095 Baa -0.0036 -1.909 -0.681 -0.637 0.5119 0.2972 0.8060 8 H(1) Bbb -0.0028 -1.494 -0.533 -0.498 0.5809 0.5714 -0.5796 Bcc 0.0064 3.403 1.214 1.135 -0.6328 0.7649 0.1199 Baa -0.0035 -0.465 -0.166 -0.155 -0.0597 0.4316 0.9001 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 0.3421 0.8559 -0.3877 Bcc 0.0066 0.888 0.317 0.296 0.9378 -0.2848 0.1987 Baa -0.0024 -1.263 -0.451 -0.421 0.3636 0.9315 0.0083 10 H(1) Bbb -0.0022 -1.160 -0.414 -0.387 -0.3982 0.1474 0.9054 Bcc 0.0045 2.424 0.865 0.808 0.8422 -0.3326 0.4245 Baa -0.0056 -0.751 -0.268 -0.251 -0.2884 0.9371 0.1965 11 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 -0.1209 -0.2392 0.9634 Bcc 0.0069 0.930 0.332 0.310 0.9499 0.2541 0.1823 Baa -0.0069 -3.685 -1.315 -1.229 -0.5542 0.7627 0.3333 12 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 -0.2862 -0.5506 0.7842 Bcc 0.0128 6.853 2.445 2.286 0.7816 0.3392 0.5235 Baa -0.0052 -2.789 -0.995 -0.930 -0.3019 0.7386 0.6027 13 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.1415 -0.5905 0.7946 Bcc 0.0093 4.984 1.778 1.662 0.9428 0.3252 0.0737 Baa -0.0020 -1.069 -0.381 -0.357 -0.3532 0.9013 0.2506 14 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 -0.2592 -0.3517 0.8995 Bcc 0.0037 1.987 0.709 0.663 0.8989 0.2528 0.3579 Baa -0.0152 -2.034 -0.726 -0.678 0.8832 0.0398 -0.4672 15 C(13) Bbb -0.0056 -0.746 -0.266 -0.249 0.3828 -0.6367 0.6694 Bcc 0.0207 2.780 0.992 0.927 0.2708 0.7701 0.5776 Baa -0.0037 -1.974 -0.704 -0.659 0.8373 0.1475 -0.5265 16 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.5322 0.0012 0.8466 Bcc 0.0064 3.417 1.219 1.140 -0.1256 0.9891 0.0775 Baa -0.0083 -4.429 -1.580 -1.477 0.9997 -0.0104 -0.0230 17 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.0165 -0.4191 0.9078 Bcc 0.0139 7.421 2.648 2.475 0.0191 0.9079 0.4188 Baa -0.0057 -3.016 -1.076 -1.006 0.0085 -0.0108 0.9999 18 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 0.9016 -0.4325 -0.0124 Bcc 0.0111 5.903 2.106 1.969 0.4325 0.9016 0.0061 Baa -0.8674 62.764 22.396 20.936 -0.0235 -0.1707 0.9850 19 O(17) Bbb -0.7753 56.101 20.018 18.713 -0.4455 0.8839 0.1425 Bcc 1.6427 -118.865 -42.414 -39.649 0.8950 0.4355 0.0968 Baa -1.5220 110.128 39.296 36.735 0.1422 -0.4876 0.8614 20 O(17) Bbb -1.4751 106.735 38.086 35.603 -0.4195 0.7585 0.4987 Bcc 2.9970 -216.863 -77.382 -72.338 0.8966 0.4322 0.0966 Baa -0.0029 0.207 0.074 0.069 -0.0171 -0.0359 0.9992 21 O(17) Bbb -0.0022 0.162 0.058 0.054 0.0334 0.9988 0.0364 Bcc 0.0051 -0.369 -0.132 -0.123 0.9993 -0.0340 0.0159 Baa -0.0011 0.082 0.029 0.027 0.4112 0.8993 0.1488 22 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.0899 -0.1224 0.9884 Bcc 0.0019 -0.141 -0.050 -0.047 0.9071 -0.4198 0.0305 Baa -0.0007 -0.351 -0.125 -0.117 0.1820 0.6351 0.7507 23 H(1) Bbb -0.0006 -0.343 -0.122 -0.114 0.3639 0.6658 -0.6514 Bcc 0.0013 0.694 0.248 0.231 0.9135 -0.3917 0.1099 --------------------------------------------------------------------------------- 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 --- -2.5473 -0.0007 -0.0007 -0.0004 2.9437 7.9183 Low frequencies --- 44.3900 83.5814 126.8313 Diagonal vibrational polarizability: 38.9939818 15.5207967 38.9113069 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 -- 44.3835 83.5749 126.8298 Red. masses -- 4.3029 4.6379 5.1706 Frc consts -- 0.0050 0.0191 0.0490 IR Inten -- 1.1264 1.3899 1.5193 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.18 0.02 0.03 -0.17 0.03 0.09 -0.04 -0.04 2 6 -0.07 0.15 0.08 -0.10 -0.08 0.02 -0.01 0.02 -0.03 3 1 -0.13 0.12 0.17 -0.24 -0.17 0.01 -0.10 -0.04 -0.06 4 1 -0.08 0.24 0.07 -0.12 0.07 0.03 -0.01 0.12 0.01 5 6 -0.01 0.02 0.03 -0.04 -0.06 0.03 -0.03 0.03 -0.02 6 6 0.01 -0.05 0.06 -0.01 -0.16 0.06 -0.02 -0.07 -0.06 7 1 0.04 -0.04 0.06 0.03 -0.31 -0.02 -0.01 -0.07 -0.06 8 1 -0.03 -0.06 0.06 0.00 -0.20 0.24 -0.08 -0.10 -0.06 9 6 0.02 -0.09 0.07 -0.05 -0.01 -0.02 0.02 -0.11 -0.07 10 1 0.09 -0.19 0.01 0.03 0.07 0.01 0.09 -0.18 -0.12 11 6 -0.04 -0.12 0.26 -0.16 -0.01 -0.12 -0.03 -0.13 0.07 12 1 -0.01 -0.22 0.33 -0.07 -0.03 0.02 0.02 -0.21 0.15 13 1 -0.12 -0.01 0.32 -0.36 -0.10 -0.13 -0.12 -0.05 0.12 14 1 -0.02 -0.14 0.25 -0.11 0.11 -0.29 0.00 -0.15 0.03 15 6 0.00 -0.04 0.09 -0.09 0.02 0.00 -0.14 0.11 0.01 16 1 -0.02 -0.05 0.19 -0.14 0.00 -0.08 -0.25 0.07 0.01 17 1 0.04 -0.14 0.05 -0.10 0.09 0.02 -0.14 0.10 0.01 18 1 -0.01 0.01 0.05 -0.09 0.05 0.02 -0.13 0.23 0.05 19 8 0.00 0.04 -0.11 0.06 -0.02 0.03 0.10 0.09 0.02 20 8 0.07 -0.05 -0.17 0.34 0.11 0.05 -0.21 -0.03 0.00 21 8 -0.02 0.06 -0.01 -0.07 0.06 -0.06 -0.01 -0.01 -0.14 22 8 0.03 0.07 -0.24 0.07 0.10 0.01 0.30 0.07 0.19 23 1 0.08 0.01 -0.29 0.09 0.22 -0.02 0.32 0.39 0.16 4 5 6 A A A Frequencies -- 151.2031 188.4384 219.6496 Red. masses -- 3.5671 2.8697 1.8970 Frc consts -- 0.0480 0.0600 0.0539 IR Inten -- 0.4404 5.1848 36.8740 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.16 0.07 0.02 0.12 -0.05 -0.01 0.02 -0.01 2 6 -0.14 -0.06 0.01 0.19 0.00 -0.04 -0.03 0.02 0.01 3 1 -0.29 -0.15 0.01 0.43 0.14 -0.06 -0.07 0.00 0.03 4 1 -0.19 0.09 -0.06 0.24 -0.26 -0.01 -0.04 0.07 0.01 5 6 0.02 0.00 0.03 0.04 0.00 -0.04 -0.02 0.00 0.00 6 6 0.08 -0.10 0.13 0.01 -0.03 -0.11 -0.01 -0.02 -0.02 7 1 0.15 -0.23 0.04 0.01 -0.02 -0.10 -0.01 -0.01 -0.02 8 1 0.08 -0.13 0.29 0.01 -0.03 -0.10 -0.03 -0.03 -0.03 9 6 0.04 0.02 0.08 -0.07 -0.02 -0.02 -0.01 -0.04 0.00 10 1 0.04 0.13 0.14 -0.15 -0.03 -0.01 -0.08 -0.02 0.02 11 6 -0.01 0.04 -0.11 -0.16 -0.04 0.00 0.02 -0.03 -0.07 12 1 0.08 0.09 0.01 -0.08 -0.10 0.13 -0.20 0.05 -0.42 13 1 -0.19 -0.11 -0.16 -0.33 -0.04 0.03 0.42 -0.05 -0.15 14 1 0.06 0.16 -0.31 -0.12 0.02 -0.11 -0.15 -0.07 0.23 15 6 0.02 0.11 -0.08 -0.10 0.04 0.07 -0.05 -0.01 0.03 16 1 -0.08 0.07 -0.05 -0.21 0.00 0.12 -0.04 -0.01 0.00 17 1 0.16 0.13 -0.08 -0.13 -0.03 0.05 -0.10 0.00 0.03 18 1 -0.02 0.21 -0.19 -0.07 0.18 0.15 -0.03 -0.02 0.07 19 8 0.16 0.06 0.03 0.14 0.04 -0.01 -0.05 -0.01 0.01 20 8 -0.16 -0.11 -0.01 0.01 -0.02 -0.03 -0.01 0.04 0.03 21 8 0.05 0.03 0.09 0.02 0.02 0.14 0.06 0.01 0.10 22 8 -0.03 0.01 -0.13 -0.07 0.00 -0.02 0.13 0.05 -0.10 23 1 -0.04 -0.14 -0.12 -0.25 -0.18 0.21 -0.34 -0.18 0.49 7 8 9 A A A Frequencies -- 226.9221 235.6911 244.6939 Red. masses -- 1.0509 1.2020 1.9331 Frc consts -- 0.0319 0.0393 0.0682 IR Inten -- 3.1895 37.4350 27.4977 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.15 0.04 -0.08 0.07 0.01 0.13 -0.21 0.03 2 6 -0.02 -0.01 0.00 -0.02 0.03 0.01 -0.01 -0.10 -0.01 3 1 0.28 0.17 0.06 0.02 0.06 0.05 -0.14 -0.18 -0.10 4 1 0.00 -0.34 -0.09 -0.03 -0.01 -0.02 -0.01 0.02 0.02 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 6 6 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.02 0.03 0.01 7 1 0.00 -0.01 0.01 0.00 0.02 0.01 -0.06 0.04 0.02 8 1 -0.02 -0.01 0.02 -0.01 0.01 -0.01 0.03 0.06 -0.01 9 6 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.06 -0.02 10 1 0.00 0.00 0.01 0.03 0.00 -0.01 0.02 0.03 -0.03 11 6 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.08 0.06 0.07 12 1 -0.04 0.03 -0.11 0.20 -0.07 0.34 0.02 0.10 -0.03 13 1 0.12 -0.02 -0.04 -0.41 -0.04 0.05 0.26 0.15 0.09 14 1 -0.03 -0.02 0.06 0.15 0.06 -0.33 0.06 -0.07 0.22 15 6 0.00 0.00 -0.01 0.06 -0.03 -0.02 -0.05 0.02 0.03 16 1 -0.23 -0.09 0.34 0.04 -0.04 0.10 -0.23 -0.05 0.21 17 1 0.33 -0.26 -0.11 0.18 -0.11 -0.06 0.11 -0.12 -0.02 18 1 -0.10 0.33 -0.26 0.02 0.02 -0.13 -0.09 0.25 -0.07 19 8 -0.01 0.00 0.01 -0.04 -0.01 0.01 0.07 0.01 0.00 20 8 0.01 0.02 0.02 -0.01 0.04 0.03 0.05 -0.10 -0.06 21 8 -0.01 0.00 -0.01 0.01 -0.02 -0.04 -0.05 0.02 -0.09 22 8 0.02 0.01 -0.01 0.03 0.00 -0.02 -0.05 0.03 0.02 23 1 0.14 0.07 -0.16 -0.38 -0.14 0.51 -0.42 -0.06 0.49 10 11 12 A A A Frequencies -- 261.3968 284.5989 333.1770 Red. masses -- 1.2299 2.2129 3.0606 Frc consts -- 0.0495 0.1056 0.2002 IR Inten -- 5.2148 2.4785 2.3901 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 -0.17 -0.06 -0.06 0.16 -0.01 -0.35 0.14 -0.02 2 6 0.01 0.02 -0.02 0.00 0.08 0.03 -0.16 0.03 -0.03 3 1 -0.37 -0.21 -0.07 0.03 0.11 0.14 -0.09 0.08 0.16 4 1 -0.02 0.44 0.07 -0.01 0.08 0.00 -0.21 -0.01 -0.21 5 6 0.02 0.00 -0.02 0.05 0.00 0.01 0.00 -0.07 -0.07 6 6 0.01 0.01 -0.05 0.03 -0.06 0.02 -0.02 -0.03 -0.10 7 1 -0.01 0.05 -0.03 0.05 -0.12 -0.02 -0.07 -0.01 -0.08 8 1 0.00 0.02 -0.10 0.04 -0.08 0.09 0.07 0.01 -0.12 9 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.06 0.01 -0.04 10 1 -0.03 -0.02 -0.03 0.05 -0.02 -0.03 -0.14 -0.02 -0.05 11 6 -0.05 -0.01 -0.01 -0.13 -0.04 0.03 0.11 0.03 0.02 12 1 -0.07 -0.05 -0.03 -0.36 -0.13 -0.30 0.20 0.15 0.11 13 1 -0.04 -0.01 -0.01 0.20 0.02 0.02 0.12 0.10 0.05 14 1 -0.08 0.01 0.02 -0.35 -0.04 0.39 0.23 -0.14 -0.04 15 6 0.03 -0.05 0.02 0.14 0.00 -0.07 -0.01 -0.19 0.05 16 1 -0.14 -0.11 0.34 0.22 0.03 -0.11 0.15 -0.13 0.08 17 1 0.25 -0.30 -0.07 0.18 0.06 -0.05 -0.21 -0.28 0.03 18 1 -0.04 0.21 -0.15 0.11 -0.11 -0.14 0.04 -0.34 0.20 19 8 0.00 -0.01 0.01 0.10 0.03 0.03 0.20 0.02 0.00 20 8 -0.02 0.04 0.04 -0.03 0.03 0.05 -0.03 0.08 0.07 21 8 0.03 0.01 0.04 -0.06 -0.01 -0.11 -0.03 0.03 0.04 22 8 -0.02 -0.01 0.01 -0.07 -0.02 0.03 -0.02 0.04 0.01 23 1 0.10 0.00 -0.14 -0.22 -0.03 0.22 0.04 0.06 -0.07 13 14 15 A A A Frequencies -- 363.0978 377.2651 396.3381 Red. masses -- 2.4476 2.6091 3.0654 Frc consts -- 0.1901 0.2188 0.2837 IR Inten -- 3.7552 2.2611 0.1340 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.07 0.19 0.03 0.36 -0.16 0.32 -0.07 -0.05 2 6 -0.12 -0.04 0.07 0.01 0.17 0.07 0.13 0.00 0.02 3 1 -0.11 -0.04 0.10 -0.03 0.17 0.37 0.06 -0.05 -0.13 4 1 -0.17 -0.09 -0.10 0.00 0.35 0.12 0.19 0.07 0.21 5 6 0.02 0.03 0.08 0.01 -0.09 -0.02 -0.05 0.03 0.03 6 6 -0.06 0.15 -0.09 -0.02 -0.01 -0.07 -0.11 0.01 0.03 7 1 -0.28 0.43 0.09 -0.09 0.03 -0.03 -0.09 0.11 0.08 8 1 -0.09 0.23 -0.46 0.03 0.02 -0.14 -0.12 0.03 -0.07 9 6 -0.01 -0.02 -0.06 -0.04 0.00 -0.04 -0.15 -0.10 0.09 10 1 -0.10 -0.07 -0.08 -0.08 -0.02 -0.05 -0.17 -0.08 0.10 11 6 -0.09 -0.04 -0.04 0.06 0.01 0.01 0.07 -0.05 -0.06 12 1 -0.11 -0.12 -0.05 0.13 0.08 0.09 0.16 0.25 -0.03 13 1 -0.14 -0.04 -0.04 0.04 0.05 0.03 0.13 -0.20 -0.15 14 1 -0.14 0.04 -0.04 0.15 -0.09 -0.05 0.21 -0.15 -0.22 15 6 0.08 0.04 0.03 -0.06 0.08 -0.14 0.11 -0.02 -0.07 16 1 0.15 0.07 -0.02 -0.24 0.01 -0.26 0.24 0.03 -0.02 17 1 0.09 0.10 0.05 0.08 0.24 -0.08 0.25 -0.02 -0.07 18 1 0.06 -0.05 -0.01 -0.10 0.22 -0.22 0.04 -0.16 -0.25 19 8 0.05 0.04 0.05 0.01 -0.14 0.05 0.05 0.08 0.01 20 8 0.07 -0.11 -0.02 0.05 -0.12 0.07 0.01 0.00 -0.03 21 8 0.04 -0.02 0.02 0.00 0.03 0.04 -0.20 -0.03 0.06 22 8 0.05 -0.03 -0.01 -0.02 0.03 0.01 0.06 0.06 -0.03 23 1 0.09 -0.02 -0.06 0.02 0.02 -0.04 0.03 0.16 0.01 16 17 18 A A A Frequencies -- 475.5963 510.2035 550.2222 Red. masses -- 2.6183 3.3297 3.3695 Frc consts -- 0.3489 0.5107 0.6010 IR Inten -- 2.8442 7.1336 8.1187 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.13 -0.16 0.13 0.04 -0.09 0.16 -0.01 0.01 2 6 0.01 0.05 -0.06 0.04 0.02 0.01 0.04 -0.07 0.18 3 1 0.00 0.06 0.06 0.07 0.03 -0.04 0.12 -0.03 0.15 4 1 0.01 0.11 -0.03 0.10 0.02 0.19 0.13 -0.10 0.42 5 6 0.01 -0.07 -0.07 -0.12 0.00 0.01 -0.10 -0.16 0.08 6 6 0.04 0.13 0.09 -0.09 0.00 0.02 -0.07 -0.01 0.05 7 1 0.08 0.45 0.27 -0.09 -0.26 -0.12 -0.29 0.23 0.21 8 1 0.13 0.24 -0.26 -0.02 -0.05 0.29 -0.03 0.09 -0.29 9 6 0.05 0.01 0.20 -0.07 0.14 -0.07 0.10 0.00 -0.02 10 1 0.15 0.06 0.20 -0.16 0.21 -0.02 0.18 -0.02 -0.04 11 6 -0.06 0.05 -0.01 -0.07 0.20 0.08 0.01 -0.04 -0.01 12 1 -0.14 0.04 -0.12 -0.09 0.00 0.13 -0.02 -0.11 -0.04 13 1 -0.10 -0.18 -0.13 -0.10 0.43 0.21 -0.01 -0.05 -0.02 14 1 -0.16 0.29 -0.06 -0.12 0.13 0.22 -0.03 0.04 0.00 15 6 -0.10 -0.05 -0.01 -0.03 -0.07 -0.08 -0.08 -0.10 -0.11 16 1 -0.18 -0.08 -0.03 0.08 -0.03 -0.03 -0.12 -0.11 -0.22 17 1 -0.20 -0.07 -0.02 0.06 -0.09 -0.09 0.10 0.06 -0.06 18 1 -0.05 0.04 0.12 -0.08 -0.19 -0.20 -0.15 -0.12 -0.29 19 8 0.08 -0.05 -0.03 0.05 0.05 0.04 0.05 0.08 -0.08 20 8 0.00 0.01 0.03 0.02 -0.03 0.00 -0.05 0.12 -0.06 21 8 -0.08 -0.07 -0.06 0.05 -0.11 0.03 0.13 0.07 -0.01 22 8 0.06 -0.05 -0.03 0.15 -0.13 -0.07 -0.06 0.03 0.03 23 1 0.00 0.03 0.05 0.15 -0.09 -0.07 -0.03 -0.07 0.00 19 20 21 A A A Frequencies -- 568.1379 776.7427 835.4643 Red. masses -- 3.9729 5.1701 2.5089 Frc consts -- 0.7556 1.8378 1.0318 IR Inten -- 3.3263 6.1073 0.6013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.12 0.26 0.11 -0.08 -0.02 -0.02 -0.16 0.38 2 6 0.01 -0.09 0.16 -0.03 0.06 -0.07 0.01 -0.02 0.19 3 1 -0.08 -0.13 0.27 0.07 0.09 -0.49 -0.04 -0.07 0.06 4 1 -0.07 -0.03 -0.04 0.07 -0.14 0.12 -0.01 -0.09 0.11 5 6 0.19 -0.13 0.06 -0.12 0.12 0.03 -0.02 0.14 -0.03 6 6 0.05 -0.04 -0.06 -0.20 0.04 0.15 0.07 0.17 -0.07 7 1 -0.11 0.01 -0.02 -0.31 0.01 0.15 0.38 -0.21 -0.31 8 1 0.21 0.03 -0.13 -0.31 0.02 0.12 0.06 0.04 0.45 9 6 -0.12 0.04 -0.02 -0.01 0.01 -0.05 0.01 0.03 0.00 10 1 -0.23 0.08 0.02 0.05 0.03 -0.05 -0.12 -0.08 -0.04 11 6 -0.02 0.10 0.03 0.01 -0.04 -0.02 0.02 -0.07 -0.01 12 1 0.03 0.14 0.09 0.01 -0.11 0.01 -0.02 -0.17 -0.05 13 1 0.00 0.20 0.08 -0.01 0.04 0.03 -0.05 -0.14 -0.04 14 1 0.05 -0.05 0.04 -0.01 -0.06 0.03 -0.04 0.06 -0.02 15 6 0.07 0.10 0.07 0.07 0.11 0.09 -0.08 -0.04 -0.08 16 1 -0.22 -0.01 -0.13 0.16 0.15 0.11 0.00 -0.02 0.01 17 1 0.11 0.32 0.15 0.13 0.15 0.11 -0.14 -0.16 -0.13 18 1 0.09 0.36 0.11 0.05 0.06 0.02 -0.08 -0.11 -0.07 19 8 -0.01 -0.08 -0.16 0.18 -0.32 -0.17 0.05 -0.08 -0.03 20 8 -0.08 0.16 -0.04 -0.03 0.06 0.05 0.00 0.01 0.01 21 8 -0.11 -0.08 0.02 0.06 0.02 0.01 -0.05 -0.02 0.01 22 8 0.08 -0.05 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 23 1 0.05 0.05 -0.01 0.01 -0.05 -0.01 -0.01 0.05 0.00 22 23 24 A A A Frequencies -- 860.3044 901.6727 935.8505 Red. masses -- 2.3381 1.7895 1.8486 Frc consts -- 1.0196 0.8572 0.9539 IR Inten -- 3.9495 10.2310 6.9883 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.10 0.15 0.07 -0.06 0.04 -0.04 0.07 -0.09 2 6 -0.02 0.01 0.07 -0.03 0.02 0.02 0.01 -0.02 -0.03 3 1 0.02 0.01 -0.16 0.05 0.05 -0.20 -0.02 -0.02 0.13 4 1 0.02 -0.12 0.15 0.04 -0.10 0.15 -0.02 0.06 -0.07 5 6 -0.07 0.09 0.00 -0.04 0.05 0.01 -0.01 -0.05 0.00 6 6 0.05 -0.13 -0.15 0.10 -0.09 -0.01 -0.10 0.00 -0.09 7 1 0.12 0.11 -0.03 0.05 0.23 0.16 -0.12 -0.22 -0.21 8 1 -0.04 -0.11 -0.36 0.07 -0.02 -0.37 -0.14 -0.07 0.13 9 6 0.00 -0.07 0.11 0.09 0.00 -0.05 0.13 -0.03 0.02 10 1 0.11 -0.20 0.02 0.02 0.31 0.13 0.03 -0.21 -0.06 11 6 -0.04 0.13 0.08 0.04 0.02 -0.07 0.09 0.07 0.04 12 1 -0.03 0.54 -0.03 0.04 -0.43 0.08 -0.11 -0.26 -0.15 13 1 0.10 -0.18 -0.11 -0.11 0.41 0.16 -0.18 -0.20 -0.06 14 1 0.05 0.21 -0.13 -0.08 -0.04 0.19 -0.20 0.66 0.03 15 6 -0.02 0.04 0.01 -0.03 0.01 0.00 0.03 0.02 0.04 16 1 0.22 0.13 0.11 0.12 0.07 0.07 0.02 0.02 -0.03 17 1 0.09 -0.05 -0.02 0.03 -0.06 -0.03 0.13 0.11 0.08 18 1 -0.08 -0.19 -0.15 -0.06 -0.13 -0.08 0.00 0.02 -0.05 19 8 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 21 8 0.04 0.03 -0.05 -0.10 -0.07 0.06 -0.05 -0.07 0.04 22 8 0.00 -0.03 0.01 -0.01 0.06 -0.01 -0.02 0.07 0.00 23 1 -0.01 -0.04 0.02 -0.02 0.08 0.00 -0.02 0.05 0.00 25 26 27 A A A Frequencies -- 954.6686 988.1127 1019.6057 Red. masses -- 1.4393 1.8059 5.6255 Frc consts -- 0.7729 1.0389 3.4457 IR Inten -- 0.7789 0.6510 5.1251 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.23 0.40 0.11 0.06 -0.25 0.13 0.01 -0.15 2 6 0.03 0.11 -0.03 -0.07 0.01 -0.06 -0.07 0.01 0.00 3 1 -0.09 0.00 -0.40 0.08 0.09 -0.21 0.09 0.08 -0.20 4 1 -0.05 -0.11 -0.35 0.06 -0.08 0.25 0.06 -0.10 0.30 5 6 0.05 0.03 0.07 -0.09 -0.09 0.04 -0.02 -0.02 0.01 6 6 -0.01 -0.01 0.00 0.10 0.06 -0.06 0.07 0.05 0.02 7 1 -0.05 0.00 0.01 0.14 -0.06 -0.13 0.04 0.00 -0.01 8 1 -0.06 -0.03 -0.02 0.41 0.12 0.13 0.12 0.05 0.09 9 6 0.01 -0.01 0.00 -0.03 0.07 0.01 -0.07 -0.01 -0.02 10 1 0.00 -0.02 0.00 -0.10 -0.01 -0.02 -0.11 -0.15 -0.09 11 6 0.00 0.02 0.01 0.01 -0.07 0.00 -0.11 0.03 0.04 12 1 0.00 0.03 0.00 -0.01 -0.07 -0.03 0.00 0.47 0.05 13 1 0.00 0.00 -0.01 -0.01 -0.16 -0.04 0.13 -0.01 -0.02 14 1 0.00 0.03 -0.01 0.01 -0.02 -0.03 0.11 -0.21 -0.11 15 6 -0.04 -0.12 0.00 -0.01 0.01 0.12 0.03 -0.02 0.00 16 1 -0.26 -0.20 -0.36 0.09 0.05 -0.11 -0.13 -0.08 -0.06 17 1 0.16 0.28 0.13 0.40 0.30 0.21 -0.04 0.06 0.03 18 1 -0.13 0.05 -0.22 -0.16 -0.09 -0.28 0.06 0.13 0.09 19 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.17 -0.37 -0.05 22 8 0.00 0.00 0.00 0.01 -0.04 0.00 -0.08 0.33 0.01 23 1 0.00 0.00 0.00 0.00 0.02 0.01 0.04 -0.13 -0.14 28 29 30 A A A Frequencies -- 1029.8511 1090.2008 1109.2016 Red. masses -- 1.3742 1.4709 2.8308 Frc consts -- 0.8587 1.0300 2.0520 IR Inten -- 0.7480 1.0924 15.5444 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.06 -0.08 0.01 -0.10 0.17 0.01 -0.13 0.23 2 6 -0.10 0.04 0.02 0.02 0.06 -0.01 0.00 0.04 0.05 3 1 0.13 0.13 -0.37 -0.03 0.01 -0.18 -0.04 0.00 -0.15 4 1 0.09 -0.20 0.43 -0.01 -0.06 -0.14 0.01 -0.10 0.01 5 6 0.01 0.00 0.00 0.06 -0.04 0.03 -0.03 -0.03 -0.07 6 6 0.02 0.00 0.00 0.02 -0.05 0.05 -0.12 -0.08 -0.12 7 1 -0.12 -0.05 -0.02 -0.41 -0.03 0.11 -0.02 -0.03 -0.11 8 1 0.03 0.00 -0.01 0.40 0.11 -0.05 0.02 -0.04 -0.09 9 6 0.01 -0.02 -0.04 -0.06 0.07 -0.04 -0.10 0.14 0.22 10 1 -0.02 -0.13 -0.09 -0.13 -0.10 -0.13 -0.07 0.48 0.38 11 6 0.02 0.02 0.02 0.04 -0.04 0.05 0.07 -0.09 -0.04 12 1 -0.03 0.01 -0.05 -0.07 -0.05 -0.12 0.03 -0.41 0.00 13 1 -0.02 -0.10 -0.04 -0.05 -0.32 -0.09 -0.12 -0.04 0.03 14 1 -0.02 0.15 -0.03 -0.03 0.23 -0.06 -0.08 0.00 0.14 15 6 0.08 -0.03 -0.05 -0.06 0.06 -0.05 0.07 0.01 -0.01 16 1 -0.28 -0.17 -0.06 0.22 0.16 0.22 -0.08 -0.04 0.01 17 1 -0.27 -0.03 -0.04 -0.08 -0.27 -0.16 -0.09 0.01 0.00 18 1 0.22 0.31 0.32 -0.04 -0.21 0.00 0.14 0.18 0.18 19 8 0.00 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 21 8 -0.04 0.04 0.02 0.01 -0.02 0.00 0.09 -0.01 -0.08 22 8 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.01 23 1 -0.01 0.04 0.02 0.01 0.00 -0.01 0.02 -0.11 -0.03 31 32 33 A A A Frequencies -- 1183.5295 1192.6965 1228.4170 Red. masses -- 2.0420 2.3107 2.3613 Frc consts -- 1.6852 1.9366 2.0994 IR Inten -- 35.8030 30.9029 8.4732 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.01 -0.02 -0.11 0.18 -0.23 0.12 0.11 -0.37 2 6 -0.02 0.01 0.00 0.02 -0.10 -0.03 -0.08 -0.04 -0.06 3 1 0.02 0.03 -0.06 0.05 -0.03 0.36 0.20 0.13 -0.02 4 1 0.00 -0.03 0.02 -0.02 0.23 0.03 0.03 0.07 0.27 5 6 0.04 -0.02 0.02 -0.04 0.20 0.05 0.21 0.08 0.15 6 6 -0.04 0.00 -0.07 0.06 -0.09 0.01 0.02 0.03 -0.05 7 1 -0.32 -0.19 -0.16 -0.11 0.14 0.15 -0.43 -0.17 -0.10 8 1 -0.19 -0.06 0.00 -0.02 -0.05 -0.24 -0.22 -0.09 0.11 9 6 0.19 0.13 0.00 -0.05 0.12 -0.06 -0.04 -0.04 0.12 10 1 0.22 0.41 0.15 -0.12 0.23 0.01 -0.17 -0.08 0.12 11 6 -0.10 -0.07 0.05 0.04 -0.06 0.08 0.02 0.02 -0.06 12 1 0.02 0.33 0.07 -0.08 -0.01 -0.13 0.06 -0.14 0.06 13 1 0.28 -0.22 -0.08 -0.02 -0.39 -0.10 -0.08 0.19 0.06 14 1 0.18 -0.34 -0.19 0.00 0.20 -0.09 -0.07 -0.04 0.14 15 6 -0.01 0.01 -0.01 0.02 -0.08 0.00 -0.08 -0.02 -0.03 16 1 0.04 0.03 0.03 -0.23 -0.17 -0.21 0.01 0.00 -0.06 17 1 -0.01 -0.06 -0.04 -0.06 0.16 0.08 -0.02 -0.15 -0.08 18 1 -0.01 -0.06 -0.01 -0.01 0.15 -0.06 -0.14 -0.23 -0.18 19 8 0.00 0.00 -0.01 0.01 -0.04 0.04 0.00 -0.02 -0.01 20 8 0.00 0.00 0.01 -0.01 0.03 -0.05 -0.01 0.01 -0.01 21 8 -0.07 -0.03 0.04 0.00 -0.02 0.00 0.03 0.02 -0.04 22 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 23 1 -0.01 0.10 0.02 0.01 0.02 -0.01 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 1267.8340 1294.1558 1314.3557 Red. masses -- 3.1290 3.0298 2.0037 Frc consts -- 2.9633 2.9898 2.0394 IR Inten -- 1.1843 8.2229 19.1318 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.07 0.04 0.18 -0.09 -0.01 -0.03 0.11 -0.12 2 6 0.06 0.03 -0.03 -0.07 0.04 0.03 0.02 0.02 -0.04 3 1 -0.11 -0.07 -0.07 0.08 0.10 -0.18 -0.03 -0.02 -0.18 4 1 -0.05 0.09 -0.28 0.01 -0.16 0.12 -0.06 0.07 -0.23 5 6 -0.15 -0.03 0.14 0.14 -0.09 -0.09 -0.06 -0.09 0.23 6 6 0.03 0.01 -0.07 -0.05 0.02 0.04 0.05 0.03 -0.05 7 1 -0.33 -0.13 -0.10 0.47 0.13 0.05 0.48 0.12 -0.04 8 1 0.47 0.12 0.11 -0.47 -0.11 -0.04 -0.39 -0.13 0.01 9 6 0.06 -0.03 0.08 -0.05 0.00 -0.07 -0.04 -0.02 -0.04 10 1 0.01 -0.24 -0.01 0.06 0.28 0.05 -0.12 0.35 0.16 11 6 -0.04 0.02 -0.06 0.03 -0.01 0.05 0.02 -0.01 0.04 12 1 0.08 0.01 0.12 -0.09 0.00 -0.12 -0.06 0.04 -0.09 13 1 0.04 0.22 0.05 -0.05 -0.15 -0.02 -0.05 -0.11 0.00 14 1 -0.01 -0.17 0.06 0.02 0.13 -0.07 0.00 0.13 -0.04 15 6 0.05 0.01 -0.06 -0.05 0.02 0.02 0.02 0.04 -0.07 16 1 -0.10 -0.04 0.14 0.16 0.09 0.00 -0.12 -0.02 0.20 17 1 -0.21 -0.04 -0.06 0.18 -0.04 0.00 -0.17 -0.13 -0.11 18 1 0.14 0.11 0.20 -0.06 -0.12 -0.05 0.10 -0.12 0.16 19 8 0.04 -0.10 0.18 0.02 -0.08 0.21 0.01 0.01 -0.06 20 8 -0.03 0.10 -0.18 -0.02 0.09 -0.18 0.00 0.00 0.03 21 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 -0.03 -0.01 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1356.4167 1381.5178 1399.0910 Red. masses -- 1.3373 1.3570 1.1654 Frc consts -- 1.4497 1.5259 1.3441 IR Inten -- 5.9351 6.4923 49.4545 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.06 -0.15 -0.03 -0.01 0.02 0.02 0.03 -0.05 2 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 3 1 0.11 0.06 -0.07 0.01 0.00 0.01 0.04 0.02 -0.05 4 1 -0.06 0.06 -0.08 0.01 0.03 0.06 -0.02 0.04 -0.02 5 6 0.06 0.04 0.07 0.01 0.02 -0.02 0.02 0.01 0.01 6 6 -0.12 -0.03 -0.04 -0.03 0.02 0.00 -0.06 -0.02 0.00 7 1 0.36 0.10 -0.02 -0.13 -0.08 -0.04 0.16 0.06 0.02 8 1 0.47 0.15 0.04 0.39 0.14 0.09 0.17 0.05 0.01 9 6 -0.03 0.01 -0.02 0.03 -0.15 -0.05 0.01 0.00 0.01 10 1 0.67 0.02 -0.10 -0.28 0.57 0.36 -0.12 -0.02 0.02 11 6 0.00 -0.01 0.00 0.00 -0.03 0.04 0.00 -0.03 -0.01 12 1 0.00 0.02 -0.02 0.00 0.28 -0.05 0.05 0.13 0.02 13 1 -0.02 0.04 0.02 0.00 0.11 0.10 0.01 0.10 0.06 14 1 -0.01 0.00 0.00 -0.07 0.26 -0.07 -0.07 0.10 0.01 15 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.05 -0.02 -0.03 0.05 0.01 -0.02 0.00 0.00 -0.02 17 1 -0.05 -0.05 -0.03 0.01 0.02 0.01 0.00 -0.02 -0.01 18 1 -0.01 -0.02 -0.02 -0.01 0.07 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.01 0.03 0.00 0.03 -0.02 0.05 -0.02 0.01 22 8 0.01 0.01 0.01 0.00 0.01 0.01 -0.03 -0.03 -0.03 23 1 0.04 -0.22 -0.03 0.03 -0.18 -0.03 -0.17 0.90 0.12 40 41 42 A A A Frequencies -- 1410.6907 1426.4645 1428.8177 Red. masses -- 1.3165 1.2662 1.3111 Frc consts -- 1.5437 1.5180 1.5770 IR Inten -- 21.5206 19.2280 12.6673 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.20 0.17 0.02 -0.16 0.16 0.01 -0.24 0.23 2 6 -0.01 0.02 -0.07 0.00 0.03 -0.05 -0.01 0.03 -0.08 3 1 0.00 0.05 0.29 -0.12 -0.02 0.29 -0.06 0.03 0.38 4 1 0.10 -0.06 0.20 0.10 -0.19 0.14 0.13 -0.14 0.24 5 6 0.02 0.01 0.05 -0.02 -0.01 0.00 -0.01 0.00 0.02 6 6 -0.02 -0.01 -0.01 0.06 0.02 -0.02 -0.01 0.01 -0.01 7 1 0.08 0.03 0.00 -0.22 0.04 0.02 0.00 0.01 -0.01 8 1 0.03 0.00 0.01 -0.17 -0.09 0.12 0.14 0.04 0.07 9 6 0.00 0.01 0.00 -0.06 0.01 0.00 -0.02 -0.07 -0.02 10 1 0.03 -0.01 -0.01 0.47 0.05 -0.05 0.12 0.19 0.10 11 6 0.00 0.01 0.00 0.03 -0.09 -0.01 -0.01 0.10 0.03 12 1 0.00 -0.04 0.01 0.06 0.37 -0.10 -0.10 -0.35 0.02 13 1 0.02 -0.03 -0.02 -0.16 0.28 0.20 0.05 -0.28 -0.18 14 1 0.02 -0.03 0.00 -0.18 0.28 0.04 0.17 -0.24 -0.02 15 6 -0.07 -0.08 -0.09 0.02 0.02 0.01 0.03 0.04 0.02 16 1 0.36 0.10 0.40 -0.09 -0.02 -0.04 -0.20 -0.06 -0.14 17 1 0.23 0.43 0.10 -0.04 -0.06 -0.01 -0.11 -0.19 -0.05 18 1 0.10 0.27 0.34 -0.01 -0.08 -0.05 -0.03 -0.16 -0.13 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.03 0.00 -0.01 0.07 0.01 -0.04 0.20 0.02 43 44 45 A A A Frequencies -- 1433.3336 1478.4778 1487.2059 Red. masses -- 1.3721 1.0738 1.0651 Frc consts -- 1.6609 1.3829 1.3880 IR Inten -- 22.0219 0.5648 2.4955 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.16 -0.15 -0.06 0.15 -0.10 0.19 -0.21 0.08 2 6 0.01 -0.02 0.07 0.01 0.01 0.01 -0.03 -0.02 0.02 3 1 0.04 -0.02 -0.24 -0.19 -0.12 -0.07 0.37 0.22 0.03 4 1 -0.11 0.08 -0.22 0.04 -0.14 0.02 -0.13 0.24 -0.17 5 6 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.01 -0.01 -0.04 6 6 0.08 0.04 -0.01 0.00 -0.03 -0.06 0.01 -0.01 -0.03 7 1 -0.37 -0.14 -0.06 -0.11 0.49 0.25 -0.14 0.26 0.15 8 1 -0.08 -0.02 0.05 0.01 -0.15 0.52 -0.01 -0.09 0.31 9 6 -0.08 -0.07 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.51 0.26 0.09 -0.04 -0.01 0.00 -0.02 0.00 0.01 11 6 0.02 0.06 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 12 1 -0.09 -0.15 -0.08 -0.05 -0.13 -0.01 -0.01 -0.10 0.03 13 1 -0.14 -0.17 -0.08 0.14 0.04 0.01 0.19 0.08 0.02 14 1 0.07 -0.14 0.07 0.07 0.03 -0.15 0.04 0.10 -0.16 15 6 -0.02 -0.03 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 16 1 0.18 0.05 0.09 0.17 0.06 -0.25 -0.24 -0.09 0.30 17 1 0.04 0.15 0.05 0.13 -0.19 -0.06 -0.05 0.25 0.08 18 1 0.00 0.17 0.04 0.02 0.20 0.12 0.00 -0.28 -0.05 19 8 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.05 0.26 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1495.2600 1497.1297 1501.3182 Red. masses -- 1.0464 1.0473 1.0646 Frc consts -- 1.3784 1.3830 1.4137 IR Inten -- 5.6121 2.3550 4.5119 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.02 -0.03 -0.36 0.10 0.15 0.04 -0.26 0.22 2 6 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.02 -0.02 -0.02 3 1 0.00 0.01 0.03 0.00 -0.04 -0.20 0.41 0.24 0.04 4 1 -0.01 -0.05 -0.06 0.05 0.26 0.25 -0.09 0.40 -0.05 5 6 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.04 -0.02 0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 0.00 0.03 0.01 -0.04 -0.01 -0.01 0.02 -0.06 -0.04 8 1 -0.04 -0.02 0.03 0.01 0.01 0.00 -0.06 0.00 -0.07 9 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 10 1 0.06 0.08 0.00 0.09 0.03 0.00 0.03 -0.02 -0.01 11 6 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.00 12 1 0.39 0.00 0.57 0.05 0.02 0.07 -0.02 -0.01 -0.03 13 1 0.33 -0.26 -0.21 0.01 -0.05 -0.03 0.02 0.06 0.03 14 1 -0.32 0.23 0.31 -0.05 0.02 0.07 0.01 0.03 -0.06 15 6 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.02 0.00 0.02 16 1 0.06 0.02 -0.03 -0.28 -0.08 -0.07 0.25 0.10 -0.38 17 1 -0.03 -0.03 -0.01 0.49 -0.04 -0.04 0.09 -0.33 -0.10 18 1 -0.01 0.07 -0.03 0.14 -0.35 0.40 0.02 0.31 0.10 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 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1509.8027 1523.1513 3036.3416 Red. masses -- 1.0640 1.0566 1.0832 Frc consts -- 1.4290 1.4443 5.8836 IR Inten -- 6.0451 13.5231 23.1895 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.09 0.00 0.46 -0.07 -0.23 -0.04 -0.07 -0.06 2 6 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 3 1 -0.10 -0.07 -0.07 -0.02 0.02 0.24 -0.03 0.05 0.00 4 1 0.05 -0.01 0.10 -0.09 -0.34 -0.35 0.04 0.01 -0.01 5 6 0.01 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.01 7 1 0.02 -0.20 -0.11 -0.03 -0.13 -0.06 -0.01 0.06 -0.10 8 1 -0.04 0.05 -0.21 0.03 0.04 -0.13 -0.01 0.01 0.00 9 6 -0.04 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.07 10 1 0.14 -0.01 -0.01 -0.04 0.00 0.02 0.10 -0.44 0.87 11 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.05 -0.32 0.07 -0.03 -0.06 -0.01 0.03 0.00 -0.01 13 1 0.54 0.26 0.08 0.07 0.05 0.02 -0.01 0.03 -0.06 14 1 0.10 0.32 -0.47 0.03 0.03 -0.09 -0.04 -0.01 -0.02 15 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 16 1 0.03 0.01 0.03 -0.13 -0.04 -0.16 0.00 0.00 0.00 17 1 -0.06 0.02 0.01 0.39 -0.10 -0.05 0.00 0.00 0.00 18 1 -0.02 0.03 -0.06 0.12 -0.14 0.34 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 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 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 3060.1362 3062.7140 3065.1099 Red. masses -- 1.0354 1.0364 1.0359 Frc consts -- 5.7129 5.7276 5.7341 IR Inten -- 10.7839 14.2318 12.7414 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.22 0.18 -0.20 -0.30 -0.26 0.01 0.01 0.01 2 6 0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 0.00 0.00 3 1 0.18 -0.30 0.02 -0.24 0.40 -0.02 0.01 -0.02 0.00 4 1 -0.32 -0.05 0.11 0.44 0.07 -0.15 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.02 -0.04 -0.01 0.03 -0.06 0.00 0.01 -0.02 8 1 0.01 -0.04 -0.01 0.03 -0.08 -0.02 0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 -0.02 0.05 -0.01 0.04 -0.09 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 12 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.39 -0.07 -0.26 13 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.08 -0.29 0.57 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.48 -0.23 -0.28 15 6 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.17 0.44 -0.01 -0.12 0.32 0.00 0.00 0.00 0.00 17 1 0.00 -0.14 0.38 0.00 -0.10 0.28 0.00 0.00 0.00 18 1 0.47 0.00 -0.19 0.34 0.00 -0.13 -0.01 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 0.00 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 -- 3075.0806 3124.8409 3138.1611 Red. masses -- 1.0606 1.1026 1.1031 Frc consts -- 5.9088 6.3436 6.4008 IR Inten -- 7.1989 5.9355 1.4093 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 3 1 -0.01 0.02 0.00 0.01 -0.02 0.00 0.20 -0.34 0.03 4 1 0.03 0.00 -0.01 0.02 0.00 -0.01 0.42 0.07 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.07 0.02 -0.08 0.03 0.00 -0.01 0.00 7 1 0.08 -0.38 0.66 -0.06 0.29 -0.53 0.00 0.02 -0.04 8 1 -0.19 0.57 0.12 -0.24 0.71 0.17 -0.03 0.09 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 -0.03 0.07 -0.01 0.03 -0.07 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.01 -0.02 0.04 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.06 -0.04 -0.02 16 1 -0.02 0.05 0.00 0.04 -0.12 0.00 -0.19 0.52 -0.01 17 1 0.00 -0.02 0.05 0.00 -0.02 0.06 0.01 -0.03 0.05 18 1 0.08 0.00 -0.03 0.09 0.00 -0.04 -0.52 -0.01 0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 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 -- 3141.7817 3143.0012 3143.6988 Red. masses -- 1.1027 1.1032 1.1022 Frc consts -- 6.4130 6.4208 6.4178 IR Inten -- 14.8941 28.2087 20.0112 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.44 0.39 0.09 0.14 0.12 0.22 0.31 0.27 2 6 -0.06 -0.05 -0.02 -0.03 -0.01 0.00 0.03 -0.07 -0.03 3 1 -0.04 0.04 -0.01 0.03 -0.07 0.00 -0.35 0.59 -0.05 4 1 0.52 0.08 -0.19 0.24 0.04 -0.09 -0.23 -0.05 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.00 -0.01 0.01 0.01 -0.02 0.05 0.00 0.02 -0.04 8 1 0.01 -0.02 0.00 0.02 -0.06 -0.01 -0.03 0.08 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.01 -0.04 0.08 0.00 -0.01 0.02 11 6 0.02 0.00 0.03 -0.04 0.00 -0.07 -0.01 0.00 -0.01 12 1 0.05 -0.01 -0.02 -0.08 0.02 0.03 0.00 0.00 0.00 13 1 -0.03 0.12 -0.23 0.07 -0.30 0.57 0.01 -0.04 0.07 14 1 -0.20 -0.10 -0.12 0.50 0.25 0.29 0.07 0.04 0.04 15 6 -0.02 0.02 0.01 -0.01 0.01 0.01 0.03 -0.02 -0.01 16 1 0.09 -0.23 0.00 0.04 -0.12 0.00 -0.11 0.30 0.00 17 1 0.00 0.00 0.02 0.00 0.01 -0.02 0.01 -0.02 0.03 18 1 0.21 0.00 -0.08 0.12 0.00 -0.05 -0.30 -0.01 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 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 -- 3153.0069 3155.6595 3837.8208 Red. masses -- 1.1027 1.1010 1.0685 Frc consts -- 6.4590 6.4600 9.2721 IR Inten -- 9.8382 10.1595 41.5753 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.03 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.02 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 -0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.71 -0.15 -0.48 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.05 0.12 -0.23 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.31 0.15 0.20 0.00 0.00 0.00 15 6 0.01 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.28 0.81 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.31 0.01 0.11 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 0.05 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.78 -0.02 -0.62 ------------------- - 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 -- 928.948052159.905202482.28573 X 0.99890 0.04624 0.00765 Y -0.04640 0.99868 0.02191 Z -0.00663 -0.02224 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09324 0.04010 0.03489 Rotational constants (GHZ): 1.94278 0.83557 0.72705 Zero-point vibrational energy 508951.9 (Joules/Mol) 121.64242 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.86 120.25 182.48 217.55 271.12 (Kelvin) 316.03 326.49 339.11 352.06 376.09 409.47 479.37 522.42 542.80 570.24 684.28 734.07 791.65 817.42 1117.56 1202.05 1237.78 1297.30 1346.48 1373.55 1421.67 1466.98 1481.72 1568.55 1595.89 1702.83 1716.02 1767.42 1824.13 1862.00 1891.06 1951.58 1987.69 2012.98 2029.67 2052.36 2055.75 2062.24 2127.20 2139.75 2151.34 2154.03 2160.06 2172.27 2191.47 4368.61 4402.85 4406.56 4410.00 4424.35 4495.94 4515.11 4520.32 4522.07 4523.08 4536.47 4540.28 5521.76 Zero-point correction= 0.193850 (Hartree/Particle) Thermal correction to Energy= 0.206049 Thermal correction to Enthalpy= 0.206994 Thermal correction to Gibbs Free Energy= 0.155589 Sum of electronic and zero-point Energies= -536.991571 Sum of electronic and thermal Energies= -536.979371 Sum of electronic and thermal Enthalpies= -536.978427 Sum of electronic and thermal Free Energies= -537.029832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.298 44.327 108.191 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.989 Vibrational 127.520 38.365 35.916 Vibration 1 0.595 1.980 5.053 Vibration 2 0.600 1.960 3.805 Vibration 3 0.611 1.926 2.994 Vibration 4 0.619 1.901 2.657 Vibration 5 0.633 1.856 2.243 Vibration 6 0.647 1.811 1.962 Vibration 7 0.651 1.800 1.903 Vibration 8 0.655 1.786 1.835 Vibration 9 0.660 1.772 1.768 Vibration 10 0.669 1.743 1.652 Vibration 11 0.683 1.702 1.506 Vibration 12 0.715 1.609 1.245 Vibration 13 0.737 1.548 1.109 Vibration 14 0.748 1.519 1.050 Vibration 15 0.763 1.478 0.976 Vibration 16 0.832 1.304 0.722 Vibration 17 0.865 1.227 0.633 Vibration 18 0.906 1.139 0.544 Vibration 19 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.271893D-71 -71.565602 -164.785888 Total V=0 0.397016D+18 17.598808 40.522754 Vib (Bot) 0.237844D-85 -85.623707 -197.155872 Vib (Bot) 1 0.466005D+01 0.668390 1.539026 Vib (Bot) 2 0.246279D+01 0.391427 0.901293 Vib (Bot) 3 0.160866D+01 0.206463 0.475399 Vib (Bot) 4 0.134057D+01 0.127290 0.293095 Vib (Bot) 5 0.106270D+01 0.026411 0.060813 Vib (Bot) 6 0.900674D+00 -0.045432 -0.104611 Vib (Bot) 7 0.869118D+00 -0.060921 -0.140277 Vib (Bot) 8 0.833561D+00 -0.079063 -0.182048 Vib (Bot) 9 0.799603D+00 -0.097126 -0.223640 Vib (Bot) 10 0.742542D+00 -0.129279 -0.297676 Vib (Bot) 11 0.673904D+00 -0.171402 -0.394667 Vib (Bot) 12 0.559703D+00 -0.252043 -0.580350 Vib (Bot) 13 0.503753D+00 -0.297783 -0.685670 Vib (Bot) 14 0.480168D+00 -0.318607 -0.733620 Vib (Bot) 15 0.450910D+00 -0.345910 -0.796488 Vib (Bot) 16 0.352982D+00 -0.452247 -1.041338 Vib (Bot) 17 0.319204D+00 -0.495932 -1.141925 Vib (Bot) 18 0.285156D+00 -0.544918 -1.254719 Vib (Bot) 19 0.271393D+00 -0.566402 -1.304189 Vib (V=0) 0.347298D+04 3.540703 8.152770 Vib (V=0) 1 0.518679D+01 0.714899 1.646116 Vib (V=0) 2 0.301303D+01 0.479003 1.102946 Vib (V=0) 3 0.218457D+01 0.339366 0.781419 Vib (V=0) 4 0.193078D+01 0.285733 0.657924 Vib (V=0) 5 0.167445D+01 0.223872 0.515485 Vib (V=0) 6 0.153015D+01 0.184735 0.425368 Vib (V=0) 7 0.150268D+01 0.176866 0.407250 Vib (V=0) 8 0.147202D+01 0.167914 0.386636 Vib (V=0) 9 0.144306D+01 0.159285 0.366767 Vib (V=0) 10 0.139519D+01 0.144634 0.333032 Vib (V=0) 11 0.133913D+01 0.126824 0.292024 Vib (V=0) 12 0.125051D+01 0.097088 0.223552 Vib (V=0) 13 0.120977D+01 0.082701 0.190426 Vib (V=0) 14 0.119323D+01 0.076722 0.176660 Vib (V=0) 15 0.117329D+01 0.069405 0.159812 Vib (V=0) 16 0.111204D+01 0.046121 0.106199 Vib (V=0) 17 0.109320D+01 0.038701 0.089113 Vib (V=0) 18 0.107560D+01 0.031650 0.072877 Vib (V=0) 19 0.106891D+01 0.028939 0.066636 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.798887D+06 5.902485 13.590975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001221 0.000000974 0.000000481 2 6 -0.000004075 -0.000004932 -0.000000955 3 1 0.000001895 -0.000003571 0.000000384 4 1 -0.000003211 -0.000000064 0.000001108 5 6 -0.000009406 0.000007012 0.000000571 6 6 0.000008188 -0.000003217 -0.000005911 7 1 0.000000048 0.000000086 -0.000003072 8 1 0.000002293 -0.000004672 -0.000003980 9 6 0.000001905 -0.000011045 0.000008135 10 1 0.000003114 0.000000185 -0.000000119 11 6 0.000005912 0.000005018 -0.000008588 12 1 -0.000000938 -0.000002777 0.000002371 13 1 -0.000000537 0.000002880 -0.000000532 14 1 0.000003131 0.000002345 0.000002061 15 6 0.000002795 0.000001677 0.000008498 16 1 0.000002291 -0.000004268 -0.000001092 17 1 0.000002437 0.000003516 -0.000001537 18 1 -0.000002288 -0.000000640 0.000001834 19 8 -0.000006298 0.000005607 -0.000010674 20 8 0.000002497 -0.000005850 0.000009368 21 8 0.000000910 0.000023398 0.000001522 22 8 -0.000016480 -0.000020259 -0.000008313 23 1 0.000007040 0.000008595 0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023398 RMS 0.000006256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024075 RMS 0.000004777 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 --- 0.00194 0.00228 0.00277 0.00378 0.00495 Eigenvalues --- 0.00624 0.00827 0.01181 0.03447 0.03716 Eigenvalues --- 0.03815 0.04137 0.04384 0.04416 0.04485 Eigenvalues --- 0.04533 0.04616 0.04665 0.05648 0.06866 Eigenvalues --- 0.07099 0.07237 0.07732 0.11162 0.12291 Eigenvalues --- 0.12484 0.12642 0.13087 0.13632 0.14111 Eigenvalues --- 0.14514 0.14884 0.15173 0.17989 0.18265 Eigenvalues --- 0.18492 0.19239 0.20611 0.21228 0.24604 Eigenvalues --- 0.26896 0.28286 0.29270 0.30277 0.31527 Eigenvalues --- 0.32328 0.33788 0.33969 0.34191 0.34283 Eigenvalues --- 0.34337 0.34407 0.34435 0.34519 0.34617 Eigenvalues --- 0.34861 0.34996 0.35089 0.36190 0.38398 Eigenvalues --- 0.43699 0.52809 0.53458 Angle between quadratic step and forces= 75.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018375 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R2 2.05880 0.00000 0.00000 0.00001 0.00001 2.05881 R3 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R4 2.86967 0.00000 0.00000 0.00001 0.00001 2.86968 R5 2.88511 0.00002 0.00000 0.00004 0.00004 2.88515 R6 2.87212 -0.00001 0.00000 -0.00002 -0.00002 2.87210 R7 2.80319 0.00000 0.00000 0.00000 0.00000 2.80318 R8 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R9 2.06003 0.00001 0.00000 0.00001 0.00001 2.06005 R10 2.88404 0.00001 0.00000 0.00002 0.00002 2.88406 R11 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R12 2.86510 0.00001 0.00000 0.00002 0.00002 2.86512 R13 2.69819 -0.00001 0.00000 -0.00001 -0.00001 2.69818 R14 2.05583 0.00000 0.00000 0.00001 0.00001 2.05584 R15 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R16 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R17 2.05870 0.00000 0.00000 0.00001 0.00001 2.05871 R18 2.05625 0.00000 0.00000 0.00001 0.00001 2.05626 R19 2.05902 0.00000 0.00000 0.00001 0.00001 2.05903 R20 2.45067 -0.00001 0.00000 -0.00002 -0.00002 2.45065 R21 2.69416 0.00001 0.00000 0.00007 0.00007 2.69423 R22 1.81795 0.00001 0.00000 0.00002 0.00002 1.81797 A1 1.89281 0.00000 0.00000 0.00001 0.00001 1.89281 A2 1.88904 0.00000 0.00000 -0.00001 -0.00001 1.88903 A3 1.94522 0.00000 0.00000 0.00000 0.00000 1.94521 A4 1.89474 0.00000 0.00000 0.00001 0.00001 1.89475 A5 1.91245 0.00000 0.00000 0.00000 0.00000 1.91245 A6 1.92848 0.00000 0.00000 -0.00001 -0.00001 1.92848 A7 1.99028 0.00001 0.00000 0.00002 0.00002 1.99030 A8 1.94874 -0.00001 0.00000 -0.00003 -0.00003 1.94871 A9 1.79306 0.00000 0.00000 0.00002 0.00002 1.79308 A10 1.92800 0.00000 0.00000 -0.00003 -0.00003 1.92797 A11 1.91794 0.00000 0.00000 0.00003 0.00003 1.91797 A12 1.87817 0.00000 0.00000 -0.00001 -0.00001 1.87816 A13 1.88975 0.00000 0.00000 -0.00001 -0.00001 1.88975 A14 1.86376 0.00000 0.00000 0.00000 0.00000 1.86376 A15 2.05558 0.00001 0.00000 0.00003 0.00003 2.05560 A16 1.86874 0.00000 0.00000 -0.00002 -0.00002 1.86872 A17 1.90092 0.00000 0.00000 -0.00002 -0.00002 1.90090 A18 1.87683 0.00000 0.00000 0.00001 0.00001 1.87684 A19 1.92621 0.00000 0.00000 0.00003 0.00003 1.92624 A20 2.00134 0.00001 0.00000 0.00002 0.00002 2.00136 A21 1.91040 0.00000 0.00000 -0.00004 -0.00004 1.91037 A22 1.91833 0.00000 0.00000 0.00001 0.00001 1.91834 A23 1.87744 0.00000 0.00000 0.00000 0.00000 1.87744 A24 1.82383 0.00000 0.00000 -0.00003 -0.00003 1.82381 A25 1.92310 -0.00001 0.00000 -0.00004 -0.00004 1.92306 A26 1.93088 0.00000 0.00000 0.00004 0.00004 1.93093 A27 1.92420 0.00000 0.00000 -0.00001 -0.00001 1.92419 A28 1.88374 0.00000 0.00000 0.00002 0.00002 1.88375 A29 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 A30 1.90190 0.00000 0.00000 0.00001 0.00001 1.90191 A31 1.91154 0.00000 0.00000 0.00002 0.00002 1.91156 A32 1.93100 -0.00001 0.00000 -0.00005 -0.00005 1.93095 A33 1.92763 0.00000 0.00000 0.00001 0.00001 1.92764 A34 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A35 1.89520 0.00000 0.00000 0.00001 0.00001 1.89521 A36 1.90026 0.00000 0.00000 0.00001 0.00001 1.90027 A37 1.98047 0.00000 0.00000 0.00000 0.00000 1.98047 A38 1.89265 -0.00002 0.00000 -0.00008 -0.00008 1.89257 A39 1.76344 -0.00002 0.00000 -0.00010 -0.00010 1.76335 D1 1.13142 0.00000 0.00000 0.00001 0.00001 1.13142 D2 -2.95117 0.00000 0.00000 -0.00004 -0.00004 -2.95121 D3 -0.94311 0.00000 0.00000 -0.00005 -0.00005 -0.94316 D4 -0.96370 0.00000 0.00000 0.00000 0.00000 -0.96370 D5 1.23689 0.00000 0.00000 -0.00005 -0.00005 1.23685 D6 -3.03822 0.00000 0.00000 -0.00006 -0.00006 -3.03828 D7 -3.05069 0.00000 0.00000 -0.00001 -0.00001 -3.05069 D8 -0.85009 0.00000 0.00000 -0.00005 -0.00005 -0.85015 D9 1.15797 0.00000 0.00000 -0.00007 -0.00007 1.15791 D10 -2.94254 0.00000 0.00000 -0.00020 -0.00020 -2.94275 D11 1.33363 0.00000 0.00000 -0.00018 -0.00018 1.33345 D12 -0.77764 0.00000 0.00000 -0.00021 -0.00021 -0.77786 D13 1.12921 0.00000 0.00000 -0.00016 -0.00016 1.12905 D14 -0.87780 0.00000 0.00000 -0.00013 -0.00013 -0.87794 D15 -2.98908 0.00000 0.00000 -0.00016 -0.00016 -2.98924 D16 -0.94048 0.00000 0.00000 -0.00014 -0.00014 -0.94062 D17 -2.94749 0.00000 0.00000 -0.00012 -0.00012 -2.94762 D18 1.22442 0.00000 0.00000 -0.00015 -0.00015 1.22427 D19 -1.06895 0.00000 0.00000 -0.00020 -0.00020 -1.06915 D20 3.12274 0.00000 0.00000 -0.00018 -0.00018 3.12256 D21 1.01750 0.00000 0.00000 -0.00017 -0.00017 1.01733 D22 1.16541 0.00000 0.00000 -0.00022 -0.00022 1.16519 D23 -0.92609 0.00000 0.00000 -0.00020 -0.00020 -0.92629 D24 -3.03133 0.00000 0.00000 -0.00019 -0.00019 -3.03152 D25 -3.02400 0.00000 0.00000 -0.00021 -0.00021 -3.02421 D26 1.16769 0.00000 0.00000 -0.00019 -0.00019 1.16750 D27 -0.93755 0.00000 0.00000 -0.00018 -0.00018 -0.93773 D28 -3.11343 0.00000 0.00000 -0.00008 -0.00008 -3.11351 D29 1.04528 0.00000 0.00000 -0.00013 -0.00013 1.04515 D30 -1.05486 0.00000 0.00000 -0.00010 -0.00010 -1.05496 D31 0.95998 0.00000 0.00000 -0.00002 -0.00002 0.95996 D32 -1.21762 0.00000 0.00000 -0.00007 -0.00007 -1.21768 D33 3.02303 0.00000 0.00000 -0.00002 -0.00002 3.02301 D34 3.11928 0.00000 0.00000 -0.00002 -0.00002 3.11926 D35 0.94169 0.00000 0.00000 -0.00007 -0.00007 0.94162 D36 -1.10085 0.00000 0.00000 -0.00002 -0.00002 -1.10087 D37 -1.14451 0.00000 0.00000 -0.00004 -0.00004 -1.14456 D38 2.96108 0.00000 0.00000 -0.00009 -0.00009 2.96099 D39 0.91854 0.00000 0.00000 -0.00005 -0.00005 0.91849 D40 1.13870 0.00000 0.00000 0.00022 0.00022 1.13892 D41 -0.94292 0.00000 0.00000 0.00020 0.00020 -0.94272 D42 -3.04790 0.00000 0.00000 0.00017 0.00017 -3.04773 D43 -1.04303 0.00000 0.00000 0.00015 0.00015 -1.04288 D44 -3.12466 0.00000 0.00000 0.00014 0.00014 -3.12453 D45 1.05355 0.00000 0.00000 0.00011 0.00011 1.05366 D46 -3.05310 0.00000 0.00000 0.00017 0.00017 -3.05293 D47 1.14846 0.00000 0.00000 0.00015 0.00015 1.14861 D48 -0.95652 0.00000 0.00000 0.00012 0.00012 -0.95640 D49 -1.16671 0.00000 0.00000 -0.00001 -0.00001 -1.16672 D50 0.92649 0.00000 0.00000 0.00001 0.00001 0.92651 D51 2.96503 0.00000 0.00000 0.00001 0.00001 2.96504 D52 -1.92335 0.00000 0.00000 -0.00022 -0.00022 -1.92357 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-6.335938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5186 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4834 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5262 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5161 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4278 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0881 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2968 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4257 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4499 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.234 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4527 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5605 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5753 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.494 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0349 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6548 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.7346 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4662 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.89 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.6112 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.2748 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.7854 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7758 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0708 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9146 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5345 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3635 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.6685 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.458 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9123 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.5692 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.498 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1857 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.6315 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2485 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9303 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8161 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.9709 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5234 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6382 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4448 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7234 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5869 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8767 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4725 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4406 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.0379 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 64.8253 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -169.0898 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -54.036 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -55.2161 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 70.8687 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -174.0775 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -174.7916 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -48.7067 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.3471 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -168.5952 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 76.4113 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -44.5557 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 64.699 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -50.2945 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -171.2615 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -53.8856 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -168.879 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 70.154 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.2463 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.92 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.2985 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.7729 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.0608 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.6823 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.2626 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 66.9037 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.7178 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.3866 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.8901 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.439 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.0028 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.7642 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 173.2071 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.7218 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.9547 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -63.074 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.5757 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.6573 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 52.6286 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.2429 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.0256 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -174.6318 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.7615 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.0299 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.3639 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -174.9298 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 65.8017 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -54.8045 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -66.8478 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 53.0842 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 169.8837 -DE/DX = 0.0 ! ! 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YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 5 days 8 hours 57 minutes 53.5 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 10:54:03 2017.