Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254793/Gau-29469.inp" -scrdir="/scratch/8254793/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29474. 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-p016.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 0.26546 -1.83972 -0.41516 6 1.03634 -1.55571 0.30516 1 0.73079 -1.93268 1.28669 1 1.98026 -2.03036 0.02268 6 1.21816 -0.04174 0.37231 6 -0.05615 0.75464 0.69568 1 0.18262 1.82058 0.59779 1 -0.31021 0.58879 1.75064 6 -1.29999 0.45847 -0.15718 1 -1.00893 0.14894 -1.16789 6 -2.26008 1.64314 -0.22906 1 -1.79707 2.47402 -0.77431 1 -2.52528 1.99239 0.77668 1 -3.17585 1.36278 -0.7586 6 2.36325 0.35927 1.30253 1 2.14602 0.02448 2.32294 1 2.49973 1.4464 1.31607 1 3.29754 -0.10666 0.97675 8 1.55916 0.45746 -1.00577 8 2.65028 -0.08712 -1.5093 8 -1.91037 -0.67735 0.48937 8 -2.87563 -1.24731 -0.4457 1 -3.68175 -1.2228 0.10023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.0936 estimate D2E/DX2 ! ! R4 R(2,5) 1.5263 estimate D2E/DX2 ! ! R5 R(5,6) 1.5371 estimate D2E/DX2 ! ! R6 R(5,15) 1.5288 estimate D2E/DX2 ! ! R7 R(5,19) 1.5049 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5369 estimate D2E/DX2 ! ! R11 R(9,10) 1.0964 estimate D2E/DX2 ! ! R12 R(9,11) 1.5266 estimate D2E/DX2 ! ! R13 R(9,21) 1.4425 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0972 estimate D2E/DX2 ! ! R16 R(11,14) 1.0944 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0957 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.3193 estimate D2E/DX2 ! ! R21 R(21,22) 1.4598 estimate D2E/DX2 ! ! R22 R(22,23) 0.9739 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.734 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0172 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7706 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8425 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.5911 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.8188 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.1137 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.0963 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.4057 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.9188 estimate D2E/DX2 ! ! A11 A(6,5,19) 102.0427 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.485 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.7159 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.4073 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.0235 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4394 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.2978 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4739 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.5546 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.6792 estimate D2E/DX2 ! ! A21 A(6,9,21) 104.2098 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0376 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.6518 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.4719 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2386 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.847 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5033 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4645 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8724 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8341 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7556 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1641 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2946 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4414 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4582 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6604 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5767 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.4659 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.2783 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.1029 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -175.8817 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.4016 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.2566 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 64.7587 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.7612 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.2275 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -54.7571 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.723 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -173.4598 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 71.7421 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -51.2573 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 57.9375 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -56.8606 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -179.8601 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -56.2951 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -171.0932 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 65.9074 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -61.7408 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.2941 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.6981 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 68.4672 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -51.498 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.094 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 179.2357 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.2705 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.3255 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.5306 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 179.5752 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.8336 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -30.3477 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -153.9409 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 85.0578 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 91.5527 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -32.0405 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -153.0419 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -153.3129 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 83.0939 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -37.9075 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 66.4979 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -53.6083 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -174.3527 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -57.3815 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -177.4878 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 61.7679 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -176.7419 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.1519 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -57.5925 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -164.749 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -47.3197 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 73.4475 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -124.2427 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 0.265455 -1.839722 -0.415162 2 6 0 1.036340 -1.555705 0.305158 3 1 0 0.730786 -1.932679 1.286685 4 1 0 1.980256 -2.030357 0.022682 5 6 0 1.218157 -0.041743 0.372312 6 6 0 -0.056154 0.754641 0.695677 7 1 0 0.182616 1.820582 0.597793 8 1 0 -0.310206 0.588793 1.750640 9 6 0 -1.299991 0.458470 -0.157175 10 1 0 -1.008932 0.148941 -1.167892 11 6 0 -2.260081 1.643138 -0.229063 12 1 0 -1.797067 2.474016 -0.774310 13 1 0 -2.525284 1.992385 0.776676 14 1 0 -3.175846 1.362779 -0.758601 15 6 0 2.363253 0.359269 1.302533 16 1 0 2.146023 0.024483 2.322942 17 1 0 2.499729 1.446400 1.316073 18 1 0 3.297537 -0.106664 0.976748 19 8 0 1.559156 0.457457 -1.005767 20 8 0 2.650284 -0.087124 -1.509295 21 8 0 -1.910372 -0.677349 0.489367 22 8 0 -2.875626 -1.247308 -0.445700 23 1 0 -3.681747 -1.222796 0.100225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092607 0.000000 3 H 1.766765 1.094928 0.000000 4 H 1.780054 1.093647 1.780006 0.000000 5 C 2.181854 1.526318 2.156211 2.158152 0.000000 6 C 2.840443 2.585294 2.861862 3.515125 1.537095 7 H 3.798785 3.494824 3.855130 4.288589 2.142765 8 H 3.304507 2.915729 2.767081 3.884843 2.152500 9 C 2.792645 3.119150 3.453459 4.121484 2.621381 10 H 2.479001 3.042833 3.658512 3.886136 2.714501 11 C 4.306191 4.624325 4.901963 5.615906 3.911344 12 H 4.794926 5.043025 5.482399 5.932347 4.090888 13 H 4.888123 5.049400 5.125254 6.086941 4.279549 14 H 4.713440 5.233703 5.504999 6.221669 4.749622 15 C 3.490959 2.534281 2.813934 2.737703 1.528845 16 H 3.809069 2.792820 2.628157 3.088858 2.161083 17 H 4.334484 3.489426 3.814210 3.745738 2.178917 18 H 3.759578 2.768351 3.165218 2.519140 2.166421 19 O 2.701760 2.458594 3.413837 2.724748 1.504853 20 O 3.155335 2.837919 3.861094 2.563600 2.365056 21 O 2.627453 3.080350 3.031053 4.145529 3.194588 22 O 3.196604 3.995294 4.059199 4.940864 4.345295 23 H 4.028229 4.734255 4.624075 5.719829 5.047571 6 7 8 9 10 6 C 0.000000 7 H 1.096733 0.000000 8 H 1.097723 1.757622 0.000000 9 C 1.536946 2.150221 2.153234 0.000000 10 H 2.178887 2.707732 3.033071 1.096391 0.000000 11 C 2.549876 2.584946 2.972016 1.526558 2.163192 12 H 2.854451 2.495754 3.484278 2.165725 2.486370 13 H 2.763182 2.719235 2.797364 2.174009 3.078791 14 H 3.495316 3.650843 3.886803 2.167561 2.517228 15 C 2.525495 2.717954 2.720453 3.944610 4.185555 16 H 2.833850 3.171290 2.584383 4.267826 4.706926 17 H 2.719551 2.454578 2.969861 4.193368 4.490455 18 H 3.473916 3.682474 3.754781 4.768902 4.817727 19 O 2.364838 2.514831 3.333098 2.982420 2.591629 20 O 3.590999 3.764113 4.455170 4.210769 3.682682 21 O 2.351868 3.260677 2.398845 1.442451 2.059577 22 O 3.641423 4.455746 3.844029 2.339990 2.440414 23 H 4.172499 4.943989 4.168095 2.926717 3.260939 11 12 13 14 15 11 C 0.000000 12 H 1.096373 0.000000 13 H 1.097186 1.779839 0.000000 14 H 1.094366 1.770911 1.782333 0.000000 15 C 5.036797 5.108199 5.180867 5.994741 0.000000 16 H 5.342895 5.580425 5.299499 6.293587 1.095676 17 H 5.008188 4.887551 5.083287 6.043461 1.095748 18 H 5.950034 5.973366 6.192841 6.861151 1.093671 19 O 4.073780 3.922284 4.713359 4.827105 2.446316 20 O 5.361388 5.184455 6.027979 6.050583 2.861473 21 O 2.454200 3.397178 2.754658 2.705729 4.472101 22 O 2.963192 3.888384 3.480309 2.645863 5.751805 23 H 3.216076 4.240666 3.483157 2.771050 6.363215 16 17 18 19 20 16 H 0.000000 17 H 1.777847 0.000000 18 H 1.776351 1.778664 0.000000 19 O 3.407665 2.693256 2.696399 0.000000 20 O 3.866882 3.218240 2.568994 1.319344 0.000000 21 O 4.506540 4.964146 5.261705 3.944722 5.014240 22 O 5.873652 6.265329 6.436798 4.784056 5.745689 23 H 6.360745 6.842042 7.122110 5.613692 6.631359 21 22 23 21 O 0.000000 22 O 1.459767 0.000000 23 H 1.893862 0.973892 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 0.265455 -1.839722 -0.415162 2 6 0 1.036340 -1.555705 0.305158 3 1 0 0.730786 -1.932679 1.286685 4 1 0 1.980256 -2.030357 0.022682 5 6 0 1.218157 -0.041743 0.372312 6 6 0 -0.056154 0.754641 0.695677 7 1 0 0.182616 1.820582 0.597793 8 1 0 -0.310206 0.588793 1.750640 9 6 0 -1.299991 0.458470 -0.157175 10 1 0 -1.008932 0.148941 -1.167892 11 6 0 -2.260081 1.643138 -0.229063 12 1 0 -1.797067 2.474016 -0.774310 13 1 0 -2.525284 1.992385 0.776676 14 1 0 -3.175846 1.362779 -0.758601 15 6 0 2.363253 0.359269 1.302533 16 1 0 2.146023 0.024483 2.322942 17 1 0 2.499729 1.446400 1.316073 18 1 0 3.297537 -0.106664 0.976748 19 8 0 1.559156 0.457457 -1.005767 20 8 0 2.650284 -0.087124 -1.509295 21 8 0 -1.910372 -0.677349 0.489367 22 8 0 -2.875626 -1.247308 -0.445700 23 1 0 -3.681747 -1.222796 0.100225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0725511 0.7340357 0.7004887 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 594.0162765726 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 = 594.0009570830 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-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) = -537.183458126 A.U. after 20 cycles NFock= 20 Conv=0.29D-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 -- -19.36384 -19.31897 -19.31827 -19.31598 -10.36892 Alpha occ. eigenvalues -- -10.35316 -10.30631 -10.28949 -10.28565 -10.28195 Alpha occ. eigenvalues -- -1.28514 -1.22373 -1.02750 -0.98750 -0.88703 Alpha occ. eigenvalues -- -0.86315 -0.80173 -0.79964 -0.69919 -0.66978 Alpha occ. eigenvalues -- -0.63267 -0.59968 -0.59043 -0.58233 -0.56253 Alpha occ. eigenvalues -- -0.55491 -0.53247 -0.50975 -0.50466 -0.48888 Alpha occ. eigenvalues -- -0.47872 -0.47415 -0.47168 -0.46612 -0.45254 Alpha occ. eigenvalues -- -0.43226 -0.42012 -0.40824 -0.36261 -0.36155 Alpha occ. eigenvalues -- -0.35346 Alpha virt. eigenvalues -- 0.02709 0.03235 0.03716 0.04260 0.04915 Alpha virt. eigenvalues -- 0.05338 0.05513 0.06093 0.06952 0.07242 Alpha virt. eigenvalues -- 0.07681 0.08085 0.08680 0.08898 0.09975 Alpha virt. eigenvalues -- 0.10760 0.11310 0.11356 0.11949 0.12397 Alpha virt. eigenvalues -- 0.12834 0.13206 0.13498 0.13756 0.14230 Alpha virt. eigenvalues -- 0.14387 0.14631 0.15184 0.15491 0.16326 Alpha virt. eigenvalues -- 0.16564 0.17465 0.17544 0.17856 0.18044 Alpha virt. eigenvalues -- 0.18921 0.19343 0.19704 0.20126 0.20483 Alpha virt. eigenvalues -- 0.20580 0.21079 0.21910 0.22534 0.22945 Alpha virt. eigenvalues -- 0.23284 0.23475 0.24129 0.24694 0.24890 Alpha virt. eigenvalues -- 0.25130 0.26387 0.26559 0.26791 0.27399 Alpha virt. eigenvalues -- 0.27985 0.28303 0.28865 0.28991 0.29626 Alpha virt. eigenvalues -- 0.30318 0.30411 0.31173 0.31839 0.32460 Alpha virt. eigenvalues -- 0.33190 0.33680 0.33866 0.34121 0.34474 Alpha virt. eigenvalues -- 0.34860 0.35451 0.35728 0.36111 0.36729 Alpha virt. eigenvalues -- 0.36982 0.37228 0.37980 0.38189 0.38616 Alpha virt. eigenvalues -- 0.39149 0.39399 0.39701 0.39999 0.40326 Alpha virt. eigenvalues -- 0.40840 0.41187 0.41572 0.41833 0.42475 Alpha virt. eigenvalues -- 0.42630 0.43118 0.43501 0.43788 0.44172 Alpha virt. eigenvalues -- 0.44824 0.45690 0.45728 0.46288 0.46738 Alpha virt. eigenvalues -- 0.46925 0.47336 0.47749 0.48339 0.48899 Alpha virt. eigenvalues -- 0.49444 0.49812 0.49947 0.50804 0.51189 Alpha virt. eigenvalues -- 0.51301 0.51833 0.52630 0.53400 0.53530 Alpha virt. eigenvalues -- 0.54314 0.54458 0.54898 0.55930 0.56344 Alpha virt. eigenvalues -- 0.56631 0.56692 0.57185 0.58353 0.58925 Alpha virt. eigenvalues -- 0.60077 0.60270 0.60912 0.61622 0.61644 Alpha virt. eigenvalues -- 0.62470 0.63076 0.63580 0.64134 0.64494 Alpha virt. eigenvalues -- 0.65693 0.65886 0.66116 0.66520 0.68349 Alpha virt. eigenvalues -- 0.68985 0.69296 0.70032 0.70457 0.71075 Alpha virt. eigenvalues -- 0.72113 0.72367 0.73154 0.73383 0.73546 Alpha virt. eigenvalues -- 0.74253 0.74770 0.75053 0.76224 0.76650 Alpha virt. eigenvalues -- 0.78008 0.78455 0.79023 0.79723 0.80126 Alpha virt. eigenvalues -- 0.80678 0.81493 0.81715 0.82380 0.82765 Alpha virt. eigenvalues -- 0.83318 0.83723 0.84151 0.85002 0.85735 Alpha virt. eigenvalues -- 0.85919 0.86516 0.87199 0.88224 0.88713 Alpha virt. eigenvalues -- 0.88865 0.89492 0.90141 0.90269 0.91596 Alpha virt. eigenvalues -- 0.91731 0.92041 0.92915 0.93361 0.93533 Alpha virt. eigenvalues -- 0.93637 0.94056 0.94550 0.95652 0.96057 Alpha virt. eigenvalues -- 0.96617 0.97556 0.97734 0.98297 0.99116 Alpha virt. eigenvalues -- 0.99526 0.99748 1.00867 1.01337 1.01653 Alpha virt. eigenvalues -- 1.02013 1.02912 1.03540 1.03973 1.04406 Alpha virt. eigenvalues -- 1.05038 1.05602 1.05897 1.06021 1.07127 Alpha virt. eigenvalues -- 1.07750 1.08540 1.09488 1.10178 1.10661 Alpha virt. eigenvalues -- 1.11208 1.11959 1.12494 1.13031 1.13905 Alpha virt. eigenvalues -- 1.14133 1.14264 1.15145 1.16138 1.16611 Alpha virt. eigenvalues -- 1.17454 1.18326 1.18872 1.19130 1.19566 Alpha virt. eigenvalues -- 1.20361 1.21019 1.22044 1.22534 1.23493 Alpha virt. eigenvalues -- 1.24408 1.25087 1.25444 1.26859 1.27263 Alpha virt. eigenvalues -- 1.27774 1.29133 1.29996 1.30297 1.31520 Alpha virt. eigenvalues -- 1.31804 1.32724 1.33026 1.33275 1.33639 Alpha virt. eigenvalues -- 1.34790 1.36011 1.36758 1.37435 1.38163 Alpha virt. eigenvalues -- 1.39316 1.39894 1.40028 1.40730 1.41626 Alpha virt. eigenvalues -- 1.41913 1.42446 1.43616 1.43757 1.44672 Alpha virt. eigenvalues -- 1.45025 1.45831 1.46474 1.46806 1.47555 Alpha virt. eigenvalues -- 1.48087 1.49339 1.50589 1.51344 1.51655 Alpha virt. eigenvalues -- 1.52100 1.52738 1.52885 1.53889 1.54199 Alpha virt. eigenvalues -- 1.55487 1.56422 1.56937 1.56995 1.58584 Alpha virt. eigenvalues -- 1.58633 1.59725 1.60106 1.60282 1.61176 Alpha virt. eigenvalues -- 1.61372 1.61820 1.62637 1.63141 1.63895 Alpha virt. eigenvalues -- 1.65134 1.65985 1.66595 1.66930 1.67655 Alpha virt. eigenvalues -- 1.67764 1.69245 1.69658 1.70333 1.70754 Alpha virt. eigenvalues -- 1.71463 1.71720 1.72659 1.72964 1.73487 Alpha virt. eigenvalues -- 1.74096 1.75774 1.76478 1.76949 1.77579 Alpha virt. eigenvalues -- 1.78360 1.78742 1.80066 1.80467 1.81048 Alpha virt. eigenvalues -- 1.81793 1.82174 1.83362 1.84934 1.85491 Alpha virt. eigenvalues -- 1.86424 1.87694 1.88566 1.88942 1.89139 Alpha virt. eigenvalues -- 1.90288 1.90463 1.91123 1.93123 1.93806 Alpha virt. eigenvalues -- 1.94608 1.94915 1.95626 1.96708 1.97681 Alpha virt. eigenvalues -- 1.98422 1.99779 2.00988 2.01817 2.02344 Alpha virt. eigenvalues -- 2.03170 2.03618 2.05408 2.05596 2.06803 Alpha virt. eigenvalues -- 2.07572 2.08488 2.08781 2.09860 2.11084 Alpha virt. eigenvalues -- 2.11500 2.11940 2.12681 2.14156 2.14345 Alpha virt. eigenvalues -- 2.15001 2.16609 2.16908 2.17826 2.18640 Alpha virt. eigenvalues -- 2.19222 2.20816 2.21025 2.22269 2.22454 Alpha virt. eigenvalues -- 2.23519 2.25009 2.25546 2.26168 2.27606 Alpha virt. eigenvalues -- 2.28954 2.29867 2.30418 2.30676 2.31840 Alpha virt. eigenvalues -- 2.32846 2.33862 2.35509 2.35896 2.38164 Alpha virt. eigenvalues -- 2.38879 2.39741 2.40150 2.41119 2.42778 Alpha virt. eigenvalues -- 2.45020 2.45357 2.45679 2.48129 2.49741 Alpha virt. eigenvalues -- 2.50196 2.51151 2.52100 2.53397 2.54717 Alpha virt. eigenvalues -- 2.55966 2.56288 2.59587 2.61209 2.62940 Alpha virt. eigenvalues -- 2.63186 2.64313 2.66295 2.68390 2.68901 Alpha virt. eigenvalues -- 2.70340 2.71686 2.74228 2.75761 2.77149 Alpha virt. eigenvalues -- 2.77961 2.79236 2.80116 2.82341 2.83191 Alpha virt. eigenvalues -- 2.87153 2.88860 2.92159 2.92921 2.95565 Alpha virt. eigenvalues -- 2.96349 2.98044 3.00119 3.01524 3.03336 Alpha virt. eigenvalues -- 3.05810 3.06136 3.08179 3.10863 3.11472 Alpha virt. eigenvalues -- 3.13937 3.17869 3.21535 3.22241 3.22669 Alpha virt. eigenvalues -- 3.25597 3.26420 3.26653 3.27676 3.29893 Alpha virt. eigenvalues -- 3.30572 3.31899 3.33803 3.36045 3.37032 Alpha virt. eigenvalues -- 3.37900 3.39266 3.40509 3.42515 3.42706 Alpha virt. eigenvalues -- 3.43213 3.44794 3.46522 3.47928 3.48812 Alpha virt. eigenvalues -- 3.50084 3.51122 3.52492 3.53523 3.54536 Alpha virt. eigenvalues -- 3.55315 3.55930 3.56717 3.57755 3.58308 Alpha virt. eigenvalues -- 3.58968 3.60535 3.61698 3.63088 3.63677 Alpha virt. eigenvalues -- 3.64184 3.65996 3.67037 3.67652 3.68701 Alpha virt. eigenvalues -- 3.70237 3.71582 3.72129 3.72800 3.74053 Alpha virt. eigenvalues -- 3.74876 3.75445 3.76829 3.77333 3.80132 Alpha virt. eigenvalues -- 3.80490 3.81176 3.82141 3.84531 3.85626 Alpha virt. eigenvalues -- 3.85990 3.86838 3.88799 3.89879 3.90878 Alpha virt. eigenvalues -- 3.91660 3.93197 3.93486 3.95224 3.96793 Alpha virt. eigenvalues -- 3.97537 3.98462 3.99071 3.99347 4.01644 Alpha virt. eigenvalues -- 4.01909 4.03202 4.04038 4.05380 4.07358 Alpha virt. eigenvalues -- 4.07677 4.08285 4.09726 4.12702 4.13074 Alpha virt. eigenvalues -- 4.13582 4.14282 4.14371 4.15598 4.17836 Alpha virt. eigenvalues -- 4.18324 4.19476 4.20856 4.21740 4.23737 Alpha virt. eigenvalues -- 4.25942 4.26297 4.27223 4.28498 4.29906 Alpha virt. eigenvalues -- 4.30708 4.32592 4.33190 4.36117 4.37044 Alpha virt. eigenvalues -- 4.38093 4.39328 4.42151 4.42400 4.45276 Alpha virt. eigenvalues -- 4.45603 4.45942 4.48296 4.49307 4.50986 Alpha virt. eigenvalues -- 4.51954 4.53406 4.54112 4.55711 4.57090 Alpha virt. eigenvalues -- 4.58005 4.58976 4.61156 4.62052 4.62354 Alpha virt. eigenvalues -- 4.63403 4.65007 4.65682 4.66383 4.66842 Alpha virt. eigenvalues -- 4.68998 4.69529 4.72118 4.72692 4.73855 Alpha virt. eigenvalues -- 4.74733 4.75596 4.76716 4.79635 4.81238 Alpha virt. eigenvalues -- 4.82606 4.83309 4.86105 4.87857 4.88476 Alpha virt. eigenvalues -- 4.91544 4.92967 4.94169 4.95847 4.96168 Alpha virt. eigenvalues -- 4.97635 4.99007 5.00631 5.03364 5.05216 Alpha virt. eigenvalues -- 5.06206 5.06932 5.08941 5.09837 5.10849 Alpha virt. eigenvalues -- 5.11500 5.13549 5.13804 5.15855 5.17557 Alpha virt. eigenvalues -- 5.17774 5.19015 5.19269 5.20061 5.22810 Alpha virt. eigenvalues -- 5.24055 5.25141 5.25976 5.26263 5.28181 Alpha virt. eigenvalues -- 5.28802 5.30917 5.32803 5.36423 5.37787 Alpha virt. eigenvalues -- 5.38864 5.40962 5.42230 5.45923 5.47095 Alpha virt. eigenvalues -- 5.50298 5.50898 5.51444 5.53771 5.55443 Alpha virt. eigenvalues -- 5.57483 5.59095 5.61435 5.63111 5.65453 Alpha virt. eigenvalues -- 5.66773 5.75763 5.77261 5.79403 5.80926 Alpha virt. eigenvalues -- 5.83457 5.85350 5.87988 5.88651 5.90646 Alpha virt. eigenvalues -- 5.91672 5.93123 5.95463 5.98260 6.01556 Alpha virt. eigenvalues -- 6.02583 6.04400 6.05574 6.08564 6.10752 Alpha virt. eigenvalues -- 6.14272 6.17863 6.25869 6.27041 6.29594 Alpha virt. eigenvalues -- 6.30333 6.32177 6.33936 6.40249 6.43991 Alpha virt. eigenvalues -- 6.46424 6.47951 6.49312 6.52077 6.57680 Alpha virt. eigenvalues -- 6.59108 6.59492 6.62142 6.64557 6.65592 Alpha virt. eigenvalues -- 6.65762 6.68969 6.70833 6.71133 6.74187 Alpha virt. eigenvalues -- 6.76817 6.78922 6.82135 6.82583 6.83368 Alpha virt. eigenvalues -- 6.84600 6.89806 6.91762 6.94330 6.97062 Alpha virt. eigenvalues -- 6.98635 7.01151 7.06908 7.07980 7.11187 Alpha virt. eigenvalues -- 7.17076 7.18345 7.19497 7.24659 7.26928 Alpha virt. eigenvalues -- 7.32750 7.35493 7.40193 7.47492 7.50089 Alpha virt. eigenvalues -- 7.53050 7.70180 7.81918 7.87501 7.97374 Alpha virt. eigenvalues -- 8.11780 8.31858 8.37717 13.49178 14.96967 Alpha virt. eigenvalues -- 15.51275 15.69725 17.39359 17.55006 17.74024 Alpha virt. eigenvalues -- 18.35593 18.46056 19.55765 Beta occ. eigenvalues -- -19.35497 -19.31826 -19.31598 -19.30202 -10.36925 Beta occ. eigenvalues -- -10.35314 -10.30631 -10.28931 -10.28565 -10.28179 Beta occ. eigenvalues -- -1.25615 -1.22372 -1.02703 -0.96581 -0.87115 Beta occ. eigenvalues -- -0.85792 -0.80067 -0.79901 -0.69808 -0.66138 Beta occ. eigenvalues -- -0.63209 -0.59513 -0.57675 -0.56316 -0.55933 Beta occ. eigenvalues -- -0.53475 -0.52595 -0.50527 -0.49413 -0.48555 Beta occ. eigenvalues -- -0.47472 -0.47142 -0.46620 -0.46030 -0.44714 Beta occ. eigenvalues -- -0.42563 -0.41442 -0.40813 -0.35408 -0.34282 Beta virt. eigenvalues -- -0.02859 0.02710 0.03248 0.03727 0.04275 Beta virt. eigenvalues -- 0.04941 0.05347 0.05532 0.06135 0.06985 Beta virt. eigenvalues -- 0.07247 0.07693 0.08086 0.08704 0.08916 Beta virt. eigenvalues -- 0.10022 0.10773 0.11343 0.11448 0.12024 Beta virt. eigenvalues -- 0.12445 0.12878 0.13246 0.13552 0.13772 Beta virt. eigenvalues -- 0.14277 0.14447 0.14714 0.15240 0.15549 Beta virt. eigenvalues -- 0.16335 0.16613 0.17484 0.17582 0.17951 Beta virt. eigenvalues -- 0.18286 0.19004 0.19476 0.19797 0.20171 Beta virt. eigenvalues -- 0.20651 0.20686 0.21099 0.22103 0.22538 Beta virt. eigenvalues -- 0.23010 0.23321 0.23809 0.24166 0.24827 Beta virt. eigenvalues -- 0.24996 0.25324 0.26480 0.26671 0.26840 Beta virt. eigenvalues -- 0.27479 0.28017 0.28466 0.28968 0.29082 Beta virt. eigenvalues -- 0.29726 0.30445 0.30617 0.31275 0.31893 Beta virt. eigenvalues -- 0.32529 0.33217 0.33699 0.33953 0.34162 Beta virt. eigenvalues -- 0.34507 0.34889 0.35483 0.35756 0.36117 Beta virt. eigenvalues -- 0.36749 0.36996 0.37263 0.38009 0.38198 Beta virt. eigenvalues -- 0.38629 0.39180 0.39414 0.39712 0.40006 Beta virt. eigenvalues -- 0.40340 0.40854 0.41223 0.41598 0.41847 Beta virt. eigenvalues -- 0.42588 0.42663 0.43156 0.43506 0.43841 Beta virt. eigenvalues -- 0.44185 0.44855 0.45711 0.45736 0.46331 Beta virt. eigenvalues -- 0.46797 0.46962 0.47347 0.47763 0.48348 Beta virt. eigenvalues -- 0.48906 0.49451 0.49876 0.49974 0.50829 Beta virt. eigenvalues -- 0.51206 0.51325 0.51863 0.52654 0.53435 Beta virt. eigenvalues -- 0.53577 0.54356 0.54476 0.54937 0.55942 Beta virt. eigenvalues -- 0.56381 0.56651 0.56698 0.57202 0.58394 Beta virt. eigenvalues -- 0.58942 0.60099 0.60315 0.60933 0.61641 Beta virt. eigenvalues -- 0.61672 0.62541 0.63094 0.63658 0.64148 Beta virt. eigenvalues -- 0.64518 0.65740 0.65912 0.66139 0.66633 Beta virt. eigenvalues -- 0.68417 0.69028 0.69536 0.70068 0.70519 Beta virt. eigenvalues -- 0.71095 0.72126 0.72396 0.73185 0.73404 Beta virt. eigenvalues -- 0.73747 0.74389 0.74841 0.75070 0.76284 Beta virt. eigenvalues -- 0.76705 0.78096 0.78508 0.79057 0.79815 Beta virt. eigenvalues -- 0.80280 0.80726 0.81565 0.81782 0.82788 Beta virt. eigenvalues -- 0.82802 0.83429 0.83796 0.84198 0.85036 Beta virt. eigenvalues -- 0.85789 0.85944 0.86585 0.87284 0.88266 Beta virt. eigenvalues -- 0.88754 0.88903 0.89555 0.90199 0.90429 Beta virt. eigenvalues -- 0.91649 0.91746 0.92143 0.92957 0.93414 Beta virt. eigenvalues -- 0.93568 0.93684 0.94137 0.94621 0.95730 Beta virt. eigenvalues -- 0.96092 0.96792 0.97601 0.97771 0.98468 Beta virt. eigenvalues -- 0.99159 0.99582 0.99777 1.00882 1.01454 Beta virt. eigenvalues -- 1.01680 1.02142 1.02959 1.03604 1.04034 Beta virt. eigenvalues -- 1.04513 1.05106 1.05698 1.05933 1.06148 Beta virt. eigenvalues -- 1.07215 1.07775 1.08651 1.09559 1.10257 Beta virt. eigenvalues -- 1.10743 1.11239 1.11977 1.12502 1.13086 Beta virt. eigenvalues -- 1.13942 1.14168 1.14303 1.15152 1.16164 Beta virt. eigenvalues -- 1.16638 1.17487 1.18336 1.18918 1.19170 Beta virt. eigenvalues -- 1.19609 1.20388 1.21063 1.22069 1.22573 Beta virt. eigenvalues -- 1.23529 1.24446 1.25098 1.25514 1.26919 Beta virt. eigenvalues -- 1.27322 1.27806 1.29177 1.30018 1.30352 Beta virt. eigenvalues -- 1.31555 1.31830 1.32775 1.33082 1.33329 Beta virt. eigenvalues -- 1.33734 1.34895 1.36075 1.36826 1.37511 Beta virt. eigenvalues -- 1.38194 1.39368 1.40003 1.40077 1.40842 Beta virt. eigenvalues -- 1.41667 1.41962 1.42600 1.43715 1.43797 Beta virt. eigenvalues -- 1.44712 1.45255 1.45865 1.46535 1.46847 Beta virt. eigenvalues -- 1.47608 1.48231 1.49413 1.50695 1.51373 Beta virt. eigenvalues -- 1.51880 1.52210 1.52828 1.53034 1.53968 Beta virt. eigenvalues -- 1.54377 1.55585 1.56487 1.56950 1.57069 Beta virt. eigenvalues -- 1.58606 1.58708 1.59750 1.60135 1.60312 Beta virt. eigenvalues -- 1.61202 1.61464 1.61886 1.62656 1.63232 Beta virt. eigenvalues -- 1.63921 1.65210 1.66053 1.66622 1.67073 Beta virt. eigenvalues -- 1.67739 1.67800 1.69331 1.69732 1.70392 Beta virt. eigenvalues -- 1.70804 1.71610 1.71780 1.72729 1.73031 Beta virt. eigenvalues -- 1.73546 1.74231 1.75859 1.76558 1.77006 Beta virt. eigenvalues -- 1.77643 1.78425 1.78849 1.80128 1.80555 Beta virt. eigenvalues -- 1.81118 1.81847 1.82214 1.83461 1.84998 Beta virt. eigenvalues -- 1.85645 1.86515 1.87760 1.88619 1.89004 Beta virt. eigenvalues -- 1.89170 1.90402 1.90570 1.91203 1.93164 Beta virt. eigenvalues -- 1.93935 1.94820 1.95091 1.95736 1.96860 Beta virt. eigenvalues -- 1.97737 1.98590 1.99914 2.01155 2.01915 Beta virt. eigenvalues -- 2.02436 2.03278 2.03804 2.05555 2.05695 Beta virt. eigenvalues -- 2.06872 2.07666 2.08762 2.08959 2.10242 Beta virt. eigenvalues -- 2.11373 2.11603 2.12113 2.12789 2.14208 Beta virt. eigenvalues -- 2.14626 2.15165 2.17074 2.17221 2.18044 Beta virt. eigenvalues -- 2.18871 2.19376 2.21110 2.21778 2.22615 Beta virt. eigenvalues -- 2.23225 2.23793 2.25155 2.25944 2.26444 Beta virt. eigenvalues -- 2.27733 2.29187 2.29997 2.30611 2.31030 Beta virt. eigenvalues -- 2.32163 2.33348 2.34081 2.35800 2.36259 Beta virt. eigenvalues -- 2.38507 2.38999 2.39879 2.40235 2.41446 Beta virt. eigenvalues -- 2.42832 2.45132 2.45573 2.45955 2.48335 Beta virt. eigenvalues -- 2.49939 2.50452 2.51261 2.52171 2.53605 Beta virt. eigenvalues -- 2.54877 2.56041 2.56694 2.59879 2.61765 Beta virt. eigenvalues -- 2.63212 2.63431 2.64560 2.66608 2.68814 Beta virt. eigenvalues -- 2.69101 2.70542 2.71804 2.74598 2.75830 Beta virt. eigenvalues -- 2.77348 2.78190 2.79386 2.80343 2.82418 Beta virt. eigenvalues -- 2.83330 2.87358 2.88989 2.92269 2.93090 Beta virt. eigenvalues -- 2.95745 2.96587 2.98368 3.00491 3.01677 Beta virt. eigenvalues -- 3.03457 3.05940 3.06448 3.08322 3.11072 Beta virt. eigenvalues -- 3.11672 3.14082 3.17927 3.21799 3.22441 Beta virt. eigenvalues -- 3.22969 3.25859 3.26609 3.26942 3.27948 Beta virt. eigenvalues -- 3.30069 3.30664 3.32109 3.33849 3.36267 Beta virt. eigenvalues -- 3.37346 3.38129 3.39360 3.40570 3.42669 Beta virt. eigenvalues -- 3.42813 3.43527 3.44848 3.46615 3.47983 Beta virt. eigenvalues -- 3.48917 3.50172 3.51187 3.52521 3.53551 Beta virt. eigenvalues -- 3.54569 3.55461 3.56066 3.56788 3.57844 Beta virt. eigenvalues -- 3.58353 3.59023 3.60564 3.61759 3.63158 Beta virt. eigenvalues -- 3.63731 3.64227 3.66061 3.67094 3.67736 Beta virt. eigenvalues -- 3.68722 3.70355 3.71637 3.72176 3.72834 Beta virt. eigenvalues -- 3.74081 3.74915 3.75565 3.76864 3.77369 Beta virt. eigenvalues -- 3.80180 3.80519 3.81236 3.82197 3.84574 Beta virt. eigenvalues -- 3.85685 3.86059 3.86919 3.88887 3.89993 Beta virt. eigenvalues -- 3.90905 3.91711 3.93278 3.93527 3.95266 Beta virt. eigenvalues -- 3.96876 3.97593 3.98533 3.99148 3.99439 Beta virt. eigenvalues -- 4.01707 4.01961 4.03308 4.04090 4.05414 Beta virt. eigenvalues -- 4.07407 4.07706 4.08347 4.09769 4.12766 Beta virt. eigenvalues -- 4.13221 4.13629 4.14373 4.14411 4.15690 Beta virt. eigenvalues -- 4.17869 4.18352 4.19586 4.20986 4.21809 Beta virt. eigenvalues -- 4.23852 4.26012 4.26351 4.27260 4.28588 Beta virt. eigenvalues -- 4.29962 4.30731 4.32817 4.33223 4.36640 Beta virt. eigenvalues -- 4.37149 4.38135 4.39384 4.42182 4.42558 Beta virt. eigenvalues -- 4.45615 4.45656 4.46153 4.48418 4.49529 Beta virt. eigenvalues -- 4.51102 4.52095 4.53468 4.54658 4.55919 Beta virt. eigenvalues -- 4.57414 4.58299 4.59119 4.61174 4.62150 Beta virt. eigenvalues -- 4.62563 4.63593 4.65073 4.65823 4.66927 Beta virt. eigenvalues -- 4.67206 4.69185 4.69629 4.72489 4.72869 Beta virt. eigenvalues -- 4.74652 4.75477 4.76096 4.76770 4.79819 Beta virt. eigenvalues -- 4.81335 4.82629 4.83500 4.86193 4.88129 Beta virt. eigenvalues -- 4.88913 4.91796 4.93103 4.94277 4.96109 Beta virt. eigenvalues -- 4.96361 4.97765 4.99106 5.00752 5.03383 Beta virt. eigenvalues -- 5.05288 5.06221 5.06997 5.08970 5.09877 Beta virt. eigenvalues -- 5.10955 5.11579 5.13604 5.13840 5.16043 Beta virt. eigenvalues -- 5.17638 5.17788 5.19080 5.19319 5.20096 Beta virt. eigenvalues -- 5.22860 5.24130 5.25206 5.26040 5.26291 Beta virt. eigenvalues -- 5.28222 5.28867 5.31062 5.32864 5.36444 Beta virt. eigenvalues -- 5.37938 5.38886 5.41017 5.42273 5.45959 Beta virt. eigenvalues -- 5.47115 5.50369 5.50925 5.51481 5.53840 Beta virt. eigenvalues -- 5.55461 5.57562 5.59152 5.61490 5.63150 Beta virt. eigenvalues -- 5.65486 5.66826 5.76532 5.77317 5.79547 Beta virt. eigenvalues -- 5.81208 5.83518 5.85837 5.88042 5.88694 Beta virt. eigenvalues -- 5.90729 5.91853 5.93185 5.95625 5.98533 Beta virt. eigenvalues -- 6.02131 6.03066 6.04559 6.05811 6.09161 Beta virt. eigenvalues -- 6.12705 6.14300 6.18059 6.27324 6.29505 Beta virt. eigenvalues -- 6.31434 6.32361 6.33684 6.34834 6.40957 Beta virt. eigenvalues -- 6.44107 6.46986 6.48353 6.50126 6.54387 Beta virt. eigenvalues -- 6.57786 6.59632 6.60285 6.63453 6.64930 Beta virt. eigenvalues -- 6.66694 6.67490 6.69548 6.71086 6.72159 Beta virt. eigenvalues -- 6.74512 6.77634 6.79180 6.82823 6.84345 Beta virt. eigenvalues -- 6.87421 6.88119 6.90148 6.93162 6.94369 Beta virt. eigenvalues -- 6.97261 6.99361 7.05050 7.08024 7.09029 Beta virt. eigenvalues -- 7.11467 7.17789 7.20378 7.22048 7.25708 Beta virt. eigenvalues -- 7.27098 7.33583 7.37571 7.41712 7.48188 Beta virt. eigenvalues -- 7.52436 7.53280 7.70192 7.82996 7.87545 Beta virt. eigenvalues -- 7.98621 8.11791 8.31877 8.38708 13.52017 Beta virt. eigenvalues -- 14.97096 15.51683 15.70536 17.39373 17.55023 Beta virt. eigenvalues -- 17.74057 18.35602 18.46059 19.55795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.443137 0.428290 -0.016753 -0.018140 -0.121895 -0.061822 2 C 0.428290 6.938507 0.323757 0.561215 -0.870637 0.066545 3 H -0.016753 0.323757 0.385989 -0.012908 0.047194 0.001865 4 H -0.018140 0.561215 -0.012908 0.435119 -0.173660 0.043568 5 C -0.121895 -0.870637 0.047194 -0.173660 7.612955 -0.889250 6 C -0.061822 0.066545 0.001865 0.043568 -0.889250 7.101861 7 H -0.000177 0.077695 0.005927 0.008871 -0.291904 0.523845 8 H -0.003115 0.033248 -0.003476 0.006274 -0.049844 0.260318 9 C -0.000328 -0.040814 0.002373 -0.005858 0.186741 -0.224699 10 H -0.015299 -0.036245 -0.004300 0.000196 0.093085 -0.060120 11 C 0.002039 -0.006451 0.000374 0.000149 -0.032187 -0.000709 12 H 0.000729 -0.000010 0.000030 -0.000217 0.000909 -0.011894 13 H -0.000060 -0.000020 -0.000305 -0.000026 -0.006120 -0.006812 14 H 0.000991 0.002155 0.000126 0.000073 -0.001107 -0.005989 15 C 0.040304 -0.165610 -0.023629 -0.091672 -0.738078 -0.140370 16 H 0.003160 -0.029566 -0.003413 -0.007880 0.019377 -0.019993 17 H 0.003503 0.004011 -0.002158 -0.005240 -0.094581 -0.054002 18 H -0.003747 -0.055593 0.001292 -0.011013 -0.072229 0.009523 19 O 0.031748 0.118088 -0.003975 0.004836 -0.400264 0.064114 20 O 0.004144 0.047812 0.000993 0.022673 -0.277861 0.014005 21 O -0.022414 -0.014239 -0.006536 0.003262 0.000918 0.036493 22 O 0.020199 -0.002624 0.001934 -0.001045 0.007384 -0.028060 23 H -0.001149 0.000527 -0.000032 0.000096 0.002092 0.002215 7 8 9 10 11 12 1 H -0.000177 -0.003115 -0.000328 -0.015299 0.002039 0.000729 2 C 0.077695 0.033248 -0.040814 -0.036245 -0.006451 -0.000010 3 H 0.005927 -0.003476 0.002373 -0.004300 0.000374 0.000030 4 H 0.008871 0.006274 -0.005858 0.000196 0.000149 -0.000217 5 C -0.291904 -0.049844 0.186741 0.093085 -0.032187 0.000909 6 C 0.523845 0.260318 -0.224699 -0.060120 -0.000709 -0.011894 7 H 0.668275 0.012102 -0.080013 -0.004254 -0.027557 -0.006693 8 H 0.012102 0.429399 -0.025818 0.020856 -0.046321 -0.001856 9 C -0.080013 -0.025818 5.793180 0.364969 -0.405393 -0.012201 10 H -0.004254 0.020856 0.364969 0.616776 -0.191945 -0.011211 11 C -0.027557 -0.046321 -0.405393 -0.191945 6.619669 0.440420 12 H -0.006693 -0.001856 -0.012201 -0.011211 0.440420 0.362496 13 H -0.011638 -0.003743 -0.019550 -0.012091 0.400851 -0.002520 14 H 0.002577 -0.003520 -0.075400 -0.025264 0.477211 0.003383 15 C -0.163701 -0.048841 -0.035456 -0.011932 0.001145 0.001662 16 H -0.006871 -0.015787 0.002405 -0.000560 0.001639 0.000210 17 H -0.033244 -0.004005 0.003069 -0.000346 -0.000541 0.000087 18 H -0.011470 -0.002547 0.000658 -0.000434 0.000042 0.000074 19 O 0.015671 -0.001387 -0.007165 -0.037809 0.009179 -0.000182 20 O -0.006023 -0.003317 -0.009066 0.010189 -0.001902 0.000126 21 O 0.009057 0.001266 -0.082226 0.005514 0.008548 -0.007813 22 O -0.001886 -0.012568 -0.026091 -0.011400 -0.034817 -0.001987 23 H -0.000018 -0.000282 -0.024408 0.009124 0.012857 -0.001298 13 14 15 16 17 18 1 H -0.000060 0.000991 0.040304 0.003160 0.003503 -0.003747 2 C -0.000020 0.002155 -0.165610 -0.029566 0.004011 -0.055593 3 H -0.000305 0.000126 -0.023629 -0.003413 -0.002158 0.001292 4 H -0.000026 0.000073 -0.091672 -0.007880 -0.005240 -0.011013 5 C -0.006120 -0.001107 -0.738078 0.019377 -0.094581 -0.072229 6 C -0.006812 -0.005989 -0.140370 -0.019993 -0.054002 0.009523 7 H -0.011638 0.002577 -0.163701 -0.006871 -0.033244 -0.011470 8 H -0.003743 -0.003520 -0.048841 -0.015787 -0.004005 -0.002547 9 C -0.019550 -0.075400 -0.035456 0.002405 0.003069 0.000658 10 H -0.012091 -0.025264 -0.011932 -0.000560 -0.000346 -0.000434 11 C 0.400851 0.477211 0.001145 0.001639 -0.000541 0.000042 12 H -0.002520 0.003383 0.001662 0.000210 0.000087 0.000074 13 H 0.400644 -0.006376 0.001355 0.000189 0.000191 0.000085 14 H -0.006376 0.379562 0.000883 0.000126 -0.000018 -0.000005 15 C 0.001355 0.000883 7.393411 0.425143 0.530889 0.461949 16 H 0.000189 0.000126 0.425143 0.376630 0.004632 -0.001901 17 H 0.000191 -0.000018 0.530889 0.004632 0.407834 -0.014114 18 H 0.000085 -0.000005 0.461949 -0.001901 -0.014114 0.394935 19 O 0.000712 0.000904 0.084763 -0.002468 0.030674 -0.008420 20 O -0.000132 -0.000172 0.064618 -0.000001 0.006832 0.011940 21 O 0.006453 0.002783 -0.007551 -0.000278 0.000171 -0.000952 22 O 0.003972 -0.027137 0.001686 0.000296 0.000135 0.000000 23 H 0.000737 0.005242 -0.000373 -0.000029 -0.000024 -0.000016 19 20 21 22 23 1 H 0.031748 0.004144 -0.022414 0.020199 -0.001149 2 C 0.118088 0.047812 -0.014239 -0.002624 0.000527 3 H -0.003975 0.000993 -0.006536 0.001934 -0.000032 4 H 0.004836 0.022673 0.003262 -0.001045 0.000096 5 C -0.400264 -0.277861 0.000918 0.007384 0.002092 6 C 0.064114 0.014005 0.036493 -0.028060 0.002215 7 H 0.015671 -0.006023 0.009057 -0.001886 -0.000018 8 H -0.001387 -0.003317 0.001266 -0.012568 -0.000282 9 C -0.007165 -0.009066 -0.082226 -0.026091 -0.024408 10 H -0.037809 0.010189 0.005514 -0.011400 0.009124 11 C 0.009179 -0.001902 0.008548 -0.034817 0.012857 12 H -0.000182 0.000126 -0.007813 -0.001987 -0.001298 13 H 0.000712 -0.000132 0.006453 0.003972 0.000737 14 H 0.000904 -0.000172 0.002783 -0.027137 0.005242 15 C 0.084763 0.064618 -0.007551 0.001686 -0.000373 16 H -0.002468 -0.000001 -0.000278 0.000296 -0.000029 17 H 0.030674 0.006832 0.000171 0.000135 -0.000024 18 H -0.008420 0.011940 -0.000952 0.000000 -0.000016 19 O 8.649764 -0.245431 0.000671 -0.000930 -0.000166 20 O -0.245431 8.809240 0.000876 0.000243 -0.000025 21 O 0.000671 0.000876 8.725750 -0.173790 0.041829 22 O -0.000930 0.000243 -0.173790 8.444883 0.174677 23 H -0.000166 -0.000025 0.041829 0.174677 0.591934 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.019876 -0.015918 -0.005452 -0.009673 0.008394 -0.014535 2 C -0.015918 -0.048505 0.015555 -0.006415 0.050626 -0.000053 3 H -0.005452 0.015555 -0.002075 0.008188 -0.010378 0.009380 4 H -0.009673 -0.006415 0.008188 0.002257 -0.000424 0.006714 5 C 0.008394 0.050626 -0.010378 -0.000424 0.015855 -0.116094 6 C -0.014535 -0.000053 0.009380 0.006714 -0.116094 0.167106 7 H -0.004582 -0.008172 0.002451 0.000490 -0.080163 0.048951 8 H 0.000318 0.000989 0.000866 0.000475 -0.007354 -0.000254 9 C 0.006424 0.006096 -0.003004 -0.000546 -0.009798 -0.023421 10 H -0.000489 0.002851 0.000230 0.000123 -0.007718 0.002546 11 C 0.000792 -0.000790 -0.000335 -0.000193 0.009596 -0.000234 12 H 0.000063 -0.000199 -0.000039 -0.000019 0.002024 -0.000944 13 H 0.000206 0.000336 -0.000074 0.000016 0.002687 -0.000980 14 H -0.000106 -0.000084 0.000022 -0.000001 -0.000476 0.000848 15 C 0.012702 0.028351 -0.014275 -0.001161 0.083641 -0.078598 16 H 0.000744 -0.004202 -0.000491 -0.001532 -0.005673 -0.007324 17 H 0.000114 0.003516 -0.000247 0.000608 0.012102 0.004575 18 H 0.000944 0.004759 -0.001451 0.000363 0.002840 -0.006509 19 O 0.011438 -0.029337 -0.001507 -0.007956 0.056202 0.020963 20 O -0.009615 0.002269 0.002486 0.006883 -0.017814 0.000389 21 O -0.000724 -0.002216 0.000718 -0.000351 0.000859 0.001272 22 O -0.000183 -0.000259 0.000071 -0.000034 0.000333 0.000070 23 H 0.000124 0.000108 -0.000028 0.000005 -0.000189 -0.000176 7 8 9 10 11 12 1 H -0.004582 0.000318 0.006424 -0.000489 0.000792 0.000063 2 C -0.008172 0.000989 0.006096 0.002851 -0.000790 -0.000199 3 H 0.002451 0.000866 -0.003004 0.000230 -0.000335 -0.000039 4 H 0.000490 0.000475 -0.000546 0.000123 -0.000193 -0.000019 5 C -0.080163 -0.007354 -0.009798 -0.007718 0.009596 0.002024 6 C 0.048951 -0.000254 -0.023421 0.002546 -0.000234 -0.000944 7 H 0.037290 0.000981 0.013519 0.007198 -0.017228 -0.002745 8 H 0.000981 0.007626 -0.000230 -0.003294 0.005792 0.000090 9 C 0.013519 -0.000230 0.028754 -0.002852 -0.016136 -0.001980 10 H 0.007198 -0.003294 -0.002852 0.003777 -0.003179 -0.000044 11 C -0.017228 0.005792 -0.016136 -0.003179 0.017028 0.002047 12 H -0.002745 0.000090 -0.001980 -0.000044 0.002047 0.000822 13 H -0.003501 0.001111 -0.004582 -0.000944 0.004630 0.000781 14 H 0.000591 0.000177 0.001902 0.000375 -0.002566 -0.000457 15 C 0.000387 -0.005950 0.001070 -0.001550 0.001999 0.000425 16 H -0.003335 -0.001414 0.000800 0.000066 0.000080 0.000026 17 H 0.002762 0.001188 -0.001164 -0.000174 0.000294 0.000063 18 H 0.000147 -0.000675 0.000212 -0.000044 0.000058 0.000014 19 O 0.007415 0.002919 0.005349 0.000578 0.000541 0.000161 20 O -0.000490 -0.001099 -0.001867 0.000927 -0.000539 -0.000122 21 O 0.001092 -0.001774 0.001549 0.001486 -0.002279 -0.000218 22 O -0.000117 -0.000075 -0.000190 0.000334 0.000011 0.000018 23 H -0.000050 0.000078 -0.000137 -0.000185 0.000308 0.000023 13 14 15 16 17 18 1 H 0.000206 -0.000106 0.012702 0.000744 0.000114 0.000944 2 C 0.000336 -0.000084 0.028351 -0.004202 0.003516 0.004759 3 H -0.000074 0.000022 -0.014275 -0.000491 -0.000247 -0.001451 4 H 0.000016 -0.000001 -0.001161 -0.001532 0.000608 0.000363 5 C 0.002687 -0.000476 0.083641 -0.005673 0.012102 0.002840 6 C -0.000980 0.000848 -0.078598 -0.007324 0.004575 -0.006509 7 H -0.003501 0.000591 0.000387 -0.003335 0.002762 0.000147 8 H 0.001111 0.000177 -0.005950 -0.001414 0.001188 -0.000675 9 C -0.004582 0.001902 0.001070 0.000800 -0.001164 0.000212 10 H -0.000944 0.000375 -0.001550 0.000066 -0.000174 -0.000044 11 C 0.004630 -0.002566 0.001999 0.000080 0.000294 0.000058 12 H 0.000781 -0.000457 0.000425 0.000026 0.000063 0.000014 13 H 0.001342 -0.000636 -0.000311 0.000058 -0.000023 -0.000035 14 H -0.000636 0.000318 0.000017 -0.000023 -0.000002 0.000011 15 C -0.000311 0.000017 0.012895 0.020253 -0.020115 0.000019 16 H 0.000058 -0.000023 0.020253 -0.001011 -0.000007 0.003118 17 H -0.000023 -0.000002 -0.020115 -0.000007 0.000603 -0.001965 18 H -0.000035 0.000011 0.000019 0.003118 -0.001965 -0.002522 19 O 0.000095 -0.000172 -0.057745 -0.000472 -0.000008 -0.006012 20 O -0.000030 0.000039 0.013241 0.001576 -0.003025 0.003439 21 O -0.000293 0.000306 0.001606 -0.000032 0.000137 0.000089 22 O 0.000061 -0.000059 0.000145 0.000002 0.000008 0.000010 23 H 0.000019 -0.000029 -0.000034 0.000003 -0.000001 -0.000005 19 20 21 22 23 1 H 0.011438 -0.009615 -0.000724 -0.000183 0.000124 2 C -0.029337 0.002269 -0.002216 -0.000259 0.000108 3 H -0.001507 0.002486 0.000718 0.000071 -0.000028 4 H -0.007956 0.006883 -0.000351 -0.000034 0.000005 5 C 0.056202 -0.017814 0.000859 0.000333 -0.000189 6 C 0.020963 0.000389 0.001272 0.000070 -0.000176 7 H 0.007415 -0.000490 0.001092 -0.000117 -0.000050 8 H 0.002919 -0.001099 -0.001774 -0.000075 0.000078 9 C 0.005349 -0.001867 0.001549 -0.000190 -0.000137 10 H 0.000578 0.000927 0.001486 0.000334 -0.000185 11 C 0.000541 -0.000539 -0.002279 0.000011 0.000308 12 H 0.000161 -0.000122 -0.000218 0.000018 0.000023 13 H 0.000095 -0.000030 -0.000293 0.000061 0.000019 14 H -0.000172 0.000039 0.000306 -0.000059 -0.000029 15 C -0.057745 0.013241 0.001606 0.000145 -0.000034 16 H -0.000472 0.001576 -0.000032 0.000002 0.000003 17 H -0.000008 -0.003025 0.000137 0.000008 -0.000001 18 H -0.006012 0.003439 0.000089 0.000010 -0.000005 19 O 0.447737 -0.164341 -0.000950 -0.000064 0.000064 20 O -0.164341 0.884322 -0.000003 -0.000023 -0.000009 21 O -0.000950 -0.000003 0.000216 -0.000182 0.000033 22 O -0.000064 -0.000023 -0.000182 0.000041 0.000064 23 H 0.000064 -0.000009 0.000033 0.000064 -0.000011 Mulliken charges and spin densities: 1 2 1 H 0.286656 0.000862 2 C -1.380041 -0.000695 3 H 0.305632 0.000611 4 H 0.241328 -0.002185 5 C 2.048961 -0.010921 6 C -0.620630 0.013692 7 H 0.321428 0.002891 8 H 0.462964 0.000490 9 C 0.721092 -0.000233 10 H 0.302503 0.000018 11 C -1.226299 -0.000302 12 H 0.247756 -0.000211 13 H 0.254205 -0.000066 14 H 0.268973 -0.000003 15 C -1.580595 -0.002990 16 H 0.254937 0.001209 17 H 0.216247 -0.000759 18 H 0.301942 -0.003196 19 O -0.302925 0.284898 20 O -0.449762 0.716594 21 O -0.527789 0.000340 22 O -0.333073 -0.000019 23 H 0.186490 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.546425 -0.001408 5 C 2.048961 -0.010921 6 C 0.163762 0.017073 9 C 1.023595 -0.000214 11 C -0.455365 -0.000583 15 C -0.807469 -0.005736 19 O -0.302925 0.284898 20 O -0.449762 0.716594 21 O -0.527789 0.000340 22 O -0.146583 -0.000042 Electronic spatial extent (au): = 1804.1685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0047 Y= 0.9962 Z= 2.7189 Tot= 3.5219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5259 YY= -60.8755 ZZ= -63.9148 XY= -1.3359 XZ= 4.3472 YZ= -0.1471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5795 YY= 0.2299 ZZ= -2.8094 XY= -1.3359 XZ= 4.3472 YZ= -0.1471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.8060 YYY= -2.2561 ZZZ= -0.7350 XYY= 0.4487 XXY= -9.1045 XXZ= 16.6198 XZZ= -6.7380 YZZ= -2.4610 YYZ= -1.5927 XYZ= 3.9245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1294.2617 YYYY= -456.6562 ZZZZ= -334.8372 XXXY= 71.6855 XXXZ= -10.8475 YYYX= 20.8390 YYYZ= -3.5508 ZZZX= -4.7404 ZZZY= -1.2841 XXYY= -310.9825 XXZZ= -325.9636 YYZZ= -131.3475 XXYZ= -8.2316 YYXZ= -10.0601 ZZXY= 1.8254 N-N= 5.940009570830D+02 E-N=-2.445802170473D+03 KE= 5.337148267933D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.03756 -0.37023 -0.34609 2 C(13) 0.00214 2.40924 0.85968 0.80364 3 H(1) -0.00043 -1.92717 -0.68766 -0.64283 4 H(1) -0.00008 -0.37713 -0.13457 -0.12580 5 C(13) -0.00883 -9.92246 -3.54058 -3.30978 6 C(13) -0.00102 -1.14527 -0.40866 -0.38202 7 H(1) -0.00011 -0.50076 -0.17868 -0.16704 8 H(1) -0.00041 -1.82292 -0.65046 -0.60806 9 C(13) 0.00032 0.35566 0.12691 0.11864 10 H(1) 0.00013 0.58846 0.20998 0.19629 11 C(13) 0.00008 0.09054 0.03231 0.03020 12 H(1) 0.00000 -0.01290 -0.00460 -0.00430 13 H(1) 0.00003 0.11384 0.04062 0.03797 14 H(1) 0.00001 0.02333 0.00833 0.00778 15 C(13) 0.00284 3.18935 1.13804 1.06385 16 H(1) -0.00035 -1.57180 -0.56086 -0.52430 17 H(1) -0.00021 -0.95048 -0.33916 -0.31705 18 H(1) -0.00016 -0.72012 -0.25696 -0.24021 19 O(17) 0.03941 -23.89064 -8.52477 -7.96906 20 O(17) 0.03881 -23.52460 -8.39416 -7.84696 21 O(17) 0.00022 -0.13068 -0.04663 -0.04359 22 O(17) 0.00001 -0.00792 -0.00283 -0.00264 23 H(1) 0.00000 0.00622 0.00222 0.00207 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001185 0.002556 -0.003741 2 Atom -0.009535 0.015303 -0.005768 3 Atom -0.001970 -0.000127 0.002097 4 Atom -0.005890 0.006062 -0.000172 5 Atom -0.003536 -0.005397 0.008933 6 Atom 0.001770 -0.003860 0.002089 7 Atom 0.000813 -0.001241 0.000428 8 Atom 0.000352 -0.002231 0.001879 9 Atom 0.004651 -0.003311 -0.001340 10 Atom 0.009617 -0.004971 -0.004646 11 Atom 0.002101 -0.000853 -0.001248 12 Atom 0.001752 -0.000293 -0.001460 13 Atom 0.001097 -0.000584 -0.000513 14 Atom 0.001607 -0.000742 -0.000866 15 Atom 0.004166 -0.014305 0.010139 16 Atom -0.002639 -0.003417 0.006055 17 Atom -0.004725 -0.001922 0.006647 18 Atom -0.004367 -0.007881 0.012248 19 Atom -0.107156 0.471276 -0.364120 20 Atom -0.152162 0.905707 -0.753545 21 Atom 0.002637 -0.002214 -0.000423 22 Atom 0.001818 -0.000817 -0.001001 23 Atom 0.001047 -0.000522 -0.000525 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006918 -0.002845 -0.003153 2 Atom 0.000879 -0.005151 -0.007949 3 Atom 0.001661 -0.002816 -0.003597 4 Atom 0.002089 -0.002756 -0.010206 5 Atom 0.001345 -0.006988 -0.003024 6 Atom -0.000935 -0.006972 0.001546 7 Atom -0.004318 -0.005313 0.004479 8 Atom -0.000305 -0.003374 0.000630 9 Atom -0.000912 -0.003346 0.000936 10 Atom 0.000130 -0.000407 0.000252 11 Atom -0.001271 -0.000800 0.000320 12 Atom -0.001923 -0.000348 0.000218 13 Atom -0.000788 -0.000890 0.000363 14 Atom -0.000578 -0.000212 0.000056 15 Atom -0.000828 0.011610 0.000275 16 Atom 0.000093 -0.000426 -0.000913 17 Atom 0.001124 0.001994 0.005812 18 Atom -0.001637 0.006119 -0.001480 19 Atom 1.000354 0.541388 0.697115 20 Atom 1.829596 1.027332 1.336667 21 Atom 0.000922 -0.002825 -0.000143 22 Atom 0.000582 -0.000491 -0.000307 23 Atom 0.000392 -0.000389 -0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.712 -0.968 -0.905 -0.6909 0.7001 0.1803 1 H(1) Bbb -0.0050 -2.689 -0.960 -0.897 0.3328 0.0867 0.9390 Bcc 0.0101 5.401 1.927 1.802 0.6418 0.7088 -0.2929 Baa -0.0137 -1.842 -0.657 -0.615 0.7535 0.1523 0.6396 2 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 -0.6511 0.3080 0.6937 Bcc 0.0182 2.441 0.871 0.814 0.0913 0.9391 -0.3312 Baa -0.0034 -1.832 -0.654 -0.611 0.8392 0.1476 0.5234 3 H(1) Bbb -0.0026 -1.405 -0.502 -0.469 -0.3932 0.8295 0.3966 Bcc 0.0061 3.238 1.155 1.080 -0.3756 -0.5386 0.7542 Baa -0.0082 -4.396 -1.569 -1.466 0.4651 0.4682 0.7513 4 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.8700 -0.3986 -0.2902 Bcc 0.0142 7.559 2.697 2.521 0.1636 0.7886 -0.5928 Baa -0.0067 -0.895 -0.319 -0.298 0.9115 0.0135 0.4110 5 C(13) Bbb -0.0060 -0.806 -0.287 -0.269 -0.0862 0.9835 0.1588 Bcc 0.0127 1.700 0.607 0.567 -0.4021 -0.1802 0.8977 Baa -0.0052 -0.697 -0.249 -0.233 0.6401 -0.3460 0.6860 6 C(13) Bbb -0.0039 -0.529 -0.189 -0.177 0.3382 0.9286 0.1528 Bcc 0.0091 1.227 0.438 0.409 -0.6899 0.1342 0.7114 Baa -0.0050 -2.652 -0.946 -0.885 -0.1137 0.7068 -0.6982 7 H(1) Bbb -0.0046 -2.431 -0.867 -0.811 0.7781 0.5003 0.3797 Bcc 0.0095 5.084 1.814 1.696 0.6177 -0.5001 -0.6069 Baa -0.0025 -1.322 -0.472 -0.441 -0.5519 0.6507 -0.5215 8 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.5583 0.7529 0.3485 Bcc 0.0046 2.477 0.884 0.826 -0.6194 0.0988 0.7788 Baa -0.0037 -0.500 -0.178 -0.167 -0.0956 0.8735 -0.4774 9 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.4189 0.4703 0.7767 Bcc 0.0063 0.845 0.302 0.282 0.9030 -0.1257 -0.4109 Baa -0.0051 -2.729 -0.974 -0.910 -0.0212 0.8728 -0.4877 10 H(1) Bbb -0.0045 -2.409 -0.860 -0.804 0.0207 0.4881 0.8726 Bcc 0.0096 5.138 1.833 1.714 0.9996 0.0084 -0.0284 Baa -0.0014 -0.193 -0.069 -0.064 0.1281 -0.2479 0.9603 11 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.3797 0.9067 0.1834 Bcc 0.0028 0.370 0.132 0.123 0.9162 -0.3411 -0.2103 Baa -0.0015 -0.800 -0.285 -0.267 -0.0002 -0.1786 0.9839 12 H(1) Bbb -0.0014 -0.772 -0.276 -0.258 0.5213 0.8396 0.1525 Bcc 0.0029 1.572 0.561 0.524 0.8534 -0.5130 -0.0929 Baa -0.0009 -0.489 -0.174 -0.163 0.1729 -0.5101 0.8425 13 H(1) Bbb -0.0009 -0.476 -0.170 -0.159 0.4826 0.7896 0.3790 Bcc 0.0018 0.964 0.344 0.322 0.8586 -0.3411 -0.3827 Baa -0.0009 -0.474 -0.169 -0.158 -0.0417 -0.4979 0.8662 14 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.2373 0.8373 0.4926 Bcc 0.0018 0.939 0.335 0.313 0.9705 -0.2261 -0.0833 Baa -0.0144 -1.929 -0.688 -0.644 0.0732 0.9963 -0.0458 15 C(13) Bbb -0.0048 -0.639 -0.228 -0.213 0.7867 -0.0859 -0.6113 Bcc 0.0191 2.569 0.917 0.857 0.6129 -0.0087 0.7901 Baa -0.0035 -1.871 -0.668 -0.624 -0.0614 0.9939 0.0922 16 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.9969 0.0565 0.0547 Bcc 0.0062 3.289 1.174 1.097 -0.0492 -0.0952 0.9942 Baa -0.0051 -2.733 -0.975 -0.911 0.9201 -0.3900 0.0368 17 H(1) Bbb -0.0048 -2.571 -0.917 -0.858 0.3602 0.8053 -0.4709 Bcc 0.0099 5.303 1.892 1.769 0.1540 0.4465 0.8814 Baa -0.0086 -4.580 -1.634 -1.528 0.4441 0.8935 -0.0670 18 H(1) Bbb -0.0058 -3.116 -1.112 -1.039 0.8387 -0.4409 -0.3198 Bcc 0.0144 7.696 2.746 2.567 0.3152 -0.0858 0.9451 Baa -0.8608 62.288 22.226 20.777 0.8218 -0.5588 -0.1114 19 O(17) Bbb -0.7558 54.690 19.515 18.243 -0.1463 -0.3958 0.9066 Bcc 1.6166 -116.978 -41.741 -39.020 0.5507 0.7287 0.4070 Baa -1.5361 111.152 39.662 37.076 0.8221 -0.3877 -0.4169 20 O(17) Bbb -1.4959 108.241 38.623 36.105 0.1463 -0.5638 0.8128 Bcc 3.0320 -219.393 -78.285 -73.182 0.5502 0.7292 0.4068 Baa -0.0026 0.187 0.067 0.062 -0.3883 0.8011 -0.4555 21 O(17) Bbb -0.0019 0.134 0.048 0.045 0.3428 0.5843 0.7356 Bcc 0.0044 -0.321 -0.114 -0.107 0.8554 0.1295 -0.5015 Baa -0.0012 0.089 0.032 0.030 0.0215 0.5763 0.8169 22 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.2772 0.7885 -0.5490 Bcc 0.0020 -0.147 -0.053 -0.049 0.9606 0.2147 -0.1767 Baa -0.0006 -0.329 -0.117 -0.110 0.2321 -0.0199 0.9725 23 H(1) Bbb -0.0006 -0.328 -0.117 -0.109 -0.2131 0.9745 0.0708 Bcc 0.0012 0.656 0.234 0.219 0.9491 0.2237 -0.2219 --------------------------------------------------------------------------------- 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 0.002206650 0.001609567 0.001996417 2 6 -0.000025665 0.001323411 0.000485270 3 1 0.000938459 0.001980593 -0.003102523 4 1 -0.002883048 0.002080926 0.000969640 5 6 0.001766315 0.001562708 -0.005176982 6 6 -0.000002604 -0.000252829 -0.000867858 7 1 -0.000616939 -0.003621307 0.000044429 8 1 0.000726524 0.000168795 -0.003541667 9 6 -0.001649075 -0.003961113 0.003572569 10 1 -0.000438204 0.001173865 0.002816693 11 6 0.000662032 -0.000429473 0.000204083 12 1 -0.001194679 -0.003407439 0.002040853 13 1 0.001336499 -0.001673923 -0.003354650 14 1 0.003391039 0.000405640 0.001853683 15 6 -0.001130057 -0.000287300 -0.000311048 16 1 0.000192804 0.000887131 -0.003760162 17 1 -0.001020022 -0.003773157 -0.000470217 18 1 -0.003446124 0.001188526 0.000640685 19 8 0.014108670 -0.010523384 -0.000224563 20 8 -0.017497367 0.007914567 0.009457739 21 8 -0.007410592 0.000055023 -0.013721251 22 8 0.002115731 0.007165936 0.016903662 23 1 0.009869652 0.000413240 -0.006454801 ------------------------------------------------------------------- Cartesian Forces: Max 0.017497367 RMS 0.005004948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021347020 RMS 0.003717710 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 --- 0.00275 0.00277 0.00305 0.00384 0.00415 Eigenvalues --- 0.00418 0.00504 0.01130 0.03081 0.03700 Eigenvalues --- 0.04123 0.04690 0.04939 0.05554 0.05570 Eigenvalues --- 0.05591 0.05692 0.05717 0.05779 0.06088 Eigenvalues --- 0.07047 0.07562 0.09010 0.12689 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16169 Eigenvalues --- 0.16414 0.16988 0.19500 0.22002 0.25000 Eigenvalues --- 0.25000 0.28778 0.28791 0.29530 0.29744 Eigenvalues --- 0.29766 0.31873 0.33935 0.33995 0.34046 Eigenvalues --- 0.34084 0.34086 0.34157 0.34165 0.34249 Eigenvalues --- 0.34313 0.34392 0.34395 0.34513 0.36994 Eigenvalues --- 0.39251 0.52590 0.62095 RFO step: Lambda=-4.08780707D-03 EMin= 2.75252200D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03667953 RMS(Int)= 0.00107378 Iteration 2 RMS(Cart)= 0.00104441 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00329 0.00000 -0.00943 -0.00943 2.05530 R2 2.06911 -0.00372 0.00000 -0.01075 -0.01075 2.05837 R3 2.06669 -0.00364 0.00000 -0.01046 -0.01046 2.05623 R4 2.88432 -0.00698 0.00000 -0.02314 -0.02314 2.86119 R5 2.90469 -0.00779 0.00000 -0.02668 -0.02668 2.87801 R6 2.88910 -0.00694 0.00000 -0.02319 -0.02319 2.86591 R7 2.84376 -0.01009 0.00000 -0.03125 -0.03125 2.81251 R8 2.07252 -0.00366 0.00000 -0.01062 -0.01062 2.06191 R9 2.07440 -0.00360 0.00000 -0.01048 -0.01048 2.06392 R10 2.90441 -0.00750 0.00000 -0.02569 -0.02569 2.87872 R11 2.07188 -0.00304 0.00000 -0.00883 -0.00883 2.06305 R12 2.88478 -0.00664 0.00000 -0.02201 -0.02201 2.86277 R13 2.72584 -0.00941 0.00000 -0.02373 -0.02373 2.70211 R14 2.07185 -0.00410 0.00000 -0.01189 -0.01189 2.05995 R15 2.07338 -0.00393 0.00000 -0.01143 -0.01143 2.06196 R16 2.06805 -0.00384 0.00000 -0.01105 -0.01105 2.05700 R17 2.07053 -0.00381 0.00000 -0.01103 -0.01103 2.05950 R18 2.07066 -0.00388 0.00000 -0.01121 -0.01121 2.05945 R19 2.06674 -0.00364 0.00000 -0.01046 -0.01046 2.05628 R20 2.49320 -0.02135 0.00000 -0.03415 -0.03415 2.45905 R21 2.75856 -0.01758 0.00000 -0.04700 -0.04700 2.71156 R22 1.84039 -0.01178 0.00000 -0.02222 -0.02222 1.81817 A1 1.88031 0.00076 0.00000 0.00389 0.00387 1.88418 A2 1.90271 0.00072 0.00000 0.00463 0.00463 1.90734 A3 1.95077 -0.00086 0.00000 -0.00544 -0.00545 1.94531 A4 1.89966 0.00067 0.00000 0.00455 0.00455 1.90421 A5 1.91273 -0.00078 0.00000 -0.00492 -0.00493 1.90779 A6 1.91670 -0.00044 0.00000 -0.00229 -0.00230 1.91440 A7 2.00911 -0.00079 0.00000 -0.00740 -0.00740 2.00171 A8 1.95645 0.00036 0.00000 0.00093 0.00092 1.95737 A9 1.89204 0.00001 0.00000 0.00091 0.00092 1.89295 A10 1.93590 0.00014 0.00000 -0.00008 -0.00010 1.93580 A11 1.78098 0.00035 0.00000 0.00341 0.00341 1.78439 A12 1.87597 -0.00005 0.00000 0.00325 0.00324 1.87921 A13 1.88000 0.00066 0.00000 0.00404 0.00406 1.88406 A14 1.89206 0.00075 0.00000 0.00006 0.00000 1.89206 A15 2.04245 -0.00256 0.00000 -0.01316 -0.01319 2.02926 A16 1.85772 -0.00017 0.00000 0.00552 0.00551 1.86323 A17 1.89015 0.00100 0.00000 0.00688 0.00690 1.89705 A18 1.89323 0.00050 0.00000 -0.00162 -0.00168 1.89154 A19 1.92954 -0.00008 0.00000 -0.00096 -0.00096 1.92858 A20 1.96662 -0.00045 0.00000 -0.00387 -0.00388 1.96274 A21 1.81880 0.00034 0.00000 0.00056 0.00055 1.81935 A22 1.92052 0.00031 0.00000 0.00223 0.00223 1.92275 A23 1.87888 0.00018 0.00000 0.00492 0.00493 1.88380 A24 1.94555 -0.00028 0.00000 -0.00263 -0.00263 1.94292 A25 1.92403 -0.00060 0.00000 -0.00358 -0.00359 1.92044 A26 1.93465 -0.00065 0.00000 -0.00426 -0.00427 1.93038 A27 1.92865 -0.00057 0.00000 -0.00327 -0.00328 1.92537 A28 1.89306 0.00060 0.00000 0.00330 0.00329 1.89635 A29 1.88273 0.00067 0.00000 0.00463 0.00462 1.88735 A30 1.89951 0.00062 0.00000 0.00363 0.00363 1.90314 A31 1.91560 -0.00068 0.00000 -0.00430 -0.00431 1.91129 A32 1.94018 -0.00068 0.00000 -0.00402 -0.00402 1.93616 A33 1.92500 -0.00065 0.00000 -0.00391 -0.00392 1.92109 A34 1.89266 0.00070 0.00000 0.00419 0.00418 1.89684 A35 1.89295 0.00064 0.00000 0.00363 0.00362 1.89657 A36 1.89648 0.00074 0.00000 0.00480 0.00480 1.90128 A37 1.98229 -0.00398 0.00000 -0.01565 -0.01565 1.96664 A38 1.87563 -0.00280 0.00000 -0.01101 -0.01101 1.86462 A39 1.75019 -0.00085 0.00000 -0.00516 -0.00516 1.74503 D1 0.97918 0.00004 0.00000 0.00624 0.00624 0.98543 D2 -3.06971 -0.00012 0.00000 0.00045 0.00046 -3.06926 D3 -1.00185 0.00005 0.00000 0.00561 0.00561 -0.99624 D4 -1.10404 0.00016 0.00000 0.00807 0.00807 -1.09597 D5 1.13025 -0.00001 0.00000 0.00228 0.00228 1.13253 D6 -3.08506 0.00016 0.00000 0.00743 0.00743 -3.07763 D7 3.09320 0.00008 0.00000 0.00693 0.00692 3.10013 D8 -0.95569 -0.00008 0.00000 0.00114 0.00114 -0.95455 D9 1.11218 0.00009 0.00000 0.00629 0.00629 1.11846 D10 -3.02744 0.00032 0.00000 0.02033 0.02034 -3.00710 D11 1.25214 -0.00019 0.00000 0.01177 0.01178 1.26392 D12 -0.89461 0.00038 0.00000 0.02347 0.02347 -0.87114 D13 1.01120 0.00037 0.00000 0.02549 0.02549 1.03669 D14 -0.99241 -0.00015 0.00000 0.01693 0.01693 -0.97548 D15 -3.13915 0.00042 0.00000 0.02863 0.02862 -3.11053 D16 -0.98253 0.00018 0.00000 0.02005 0.02005 -0.96249 D17 -2.98614 -0.00033 0.00000 0.01148 0.01149 -2.97465 D18 1.15030 0.00024 0.00000 0.02319 0.02318 1.17348 D19 -1.07758 0.00029 0.00000 0.00339 0.00340 -1.07418 D20 3.11182 0.00029 0.00000 0.00353 0.00354 3.11536 D21 1.00702 0.00025 0.00000 0.00275 0.00275 1.00978 D22 1.19498 -0.00037 0.00000 -0.00603 -0.00603 1.18895 D23 -0.89881 -0.00036 0.00000 -0.00589 -0.00589 -0.90470 D24 -3.00361 -0.00041 0.00000 -0.00667 -0.00667 -3.01028 D25 3.12825 0.00009 0.00000 -0.00035 -0.00035 3.12790 D26 1.03447 0.00010 0.00000 -0.00021 -0.00021 1.03426 D27 -1.07033 0.00005 0.00000 -0.00099 -0.00099 -1.07133 D28 -1.02155 -0.00034 0.00000 0.00151 0.00152 -1.02004 D29 3.13418 0.00037 0.00000 0.00781 0.00781 -3.14119 D30 1.09665 0.00007 0.00000 0.00504 0.00504 1.10169 D31 -0.52967 -0.00024 0.00000 -0.00977 -0.00975 -0.53942 D32 -2.68677 -0.00026 0.00000 -0.00914 -0.00912 -2.69590 D33 1.48454 0.00011 0.00000 -0.00419 -0.00417 1.48037 D34 1.59790 -0.00038 0.00000 -0.00817 -0.00818 1.58972 D35 -0.55921 -0.00039 0.00000 -0.00754 -0.00755 -0.56676 D36 -2.67108 -0.00002 0.00000 -0.00259 -0.00260 -2.67369 D37 -2.67582 0.00020 0.00000 0.00108 0.00107 -2.67474 D38 1.45026 0.00019 0.00000 0.00171 0.00170 1.45196 D39 -0.66161 0.00056 0.00000 0.00666 0.00665 -0.65496 D40 1.16061 -0.00009 0.00000 0.00020 0.00020 1.16081 D41 -0.93564 -0.00003 0.00000 0.00118 0.00117 -0.93447 D42 -3.04303 -0.00001 0.00000 0.00160 0.00160 -3.04143 D43 -1.00150 0.00010 0.00000 0.00258 0.00258 -0.99892 D44 -3.09775 0.00016 0.00000 0.00355 0.00355 -3.09419 D45 1.07805 0.00019 0.00000 0.00398 0.00398 1.08203 D46 -3.08473 -0.00014 0.00000 -0.00336 -0.00336 -3.08809 D47 1.10221 -0.00008 0.00000 -0.00239 -0.00239 1.09982 D48 -1.00518 -0.00006 0.00000 -0.00196 -0.00196 -1.00714 D49 -2.87541 -0.00025 0.00000 -0.00468 -0.00468 -2.88009 D50 -0.82588 -0.00009 0.00000 -0.00329 -0.00328 -0.82917 D51 1.28190 0.00023 0.00000 0.00106 0.00106 1.28296 D52 -2.16844 0.00104 0.00000 0.11371 0.11371 -2.05474 Item Value Threshold Converged? Maximum Force 0.021347 0.000450 NO RMS Force 0.003718 0.000300 NO Maximum Displacement 0.177800 0.001800 NO RMS Displacement 0.036737 0.001200 NO Predicted change in Energy=-2.102347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.245693 -1.794401 -0.434337 2 6 0 1.011816 -1.529623 0.290827 3 1 0 0.694784 -1.900315 1.264749 4 1 0 1.948760 -2.009248 0.015000 5 6 0 1.209021 -0.030318 0.365770 6 6 0 -0.050909 0.761637 0.689553 7 1 0 0.181295 1.822183 0.580672 8 1 0 -0.299245 0.599997 1.740770 9 6 0 -1.281874 0.442736 -0.149274 10 1 0 -0.989637 0.130705 -1.153807 11 6 0 -2.248346 1.606881 -0.224485 12 1 0 -1.796672 2.432226 -0.775006 13 1 0 -2.508015 1.955600 0.776291 14 1 0 -3.157589 1.310240 -0.744244 15 6 0 2.342836 0.351361 1.297857 16 1 0 2.113729 0.011788 2.307784 17 1 0 2.484563 1.431758 1.316587 18 1 0 3.268023 -0.120553 0.973257 19 8 0 1.554341 0.468064 -0.993441 20 8 0 2.626438 -0.090330 -1.475220 21 8 0 -1.872806 -0.682027 0.506701 22 8 0 -2.817596 -1.249747 -0.411989 23 1 0 -3.630326 -1.128708 0.088531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087619 0.000000 3 H 1.760623 1.089241 0.000000 4 H 1.774401 1.088110 1.773751 0.000000 5 C 2.163368 1.514075 2.137637 2.141592 0.000000 6 C 2.807923 2.556998 2.823632 3.483030 1.522975 7 H 3.756870 3.465311 3.819505 4.257203 2.129357 8 H 3.280425 2.890761 2.732444 3.852268 2.136069 9 C 2.723876 3.056943 3.375874 4.059089 2.587201 10 H 2.397855 2.974806 3.579348 3.818335 2.677525 11 C 4.222912 4.553226 4.814588 5.545218 3.870686 12 H 4.706557 4.971906 5.398042 5.863366 4.049652 13 H 4.807394 4.977115 5.036327 6.013520 4.234236 14 H 4.617051 5.149770 5.402267 6.137609 4.700693 15 C 3.464506 2.514722 2.790559 2.715418 1.516575 16 H 3.777711 2.767359 2.599512 3.060826 2.142822 17 H 4.299579 3.462794 3.782685 3.717760 2.160724 18 H 3.730625 2.746207 3.142304 2.495171 2.148644 19 O 2.672809 2.436069 3.383413 2.703627 1.488317 20 O 3.107288 2.792398 3.809824 2.522350 2.324202 21 O 2.571179 3.014310 2.941323 4.075248 3.153132 22 O 3.111412 3.903418 3.946074 4.845338 4.278500 23 H 3.967374 4.663812 4.548125 5.648624 4.970172 6 7 8 9 10 6 C 0.000000 7 H 1.091115 0.000000 8 H 1.092179 1.752280 0.000000 9 C 1.523352 2.139289 2.136014 0.000000 10 H 2.162698 2.690836 3.012549 1.091720 0.000000 11 C 2.525595 2.568616 2.945342 1.514913 2.151066 12 H 2.825506 2.474343 3.453763 2.148168 2.468155 13 H 2.733210 2.699714 2.765239 2.156120 3.059574 14 H 3.465284 3.628448 3.853553 2.150549 2.501811 15 C 2.503673 2.711075 2.690462 3.903980 4.143033 16 H 2.804747 3.161447 2.547536 4.213427 4.650552 17 H 2.696452 2.449295 2.936213 4.160885 4.457090 18 H 3.445875 3.668274 3.719364 4.720056 4.766047 19 O 2.344245 2.489322 3.305919 2.959286 2.571255 20 O 3.546869 3.723321 4.402132 4.161393 3.637054 21 O 2.331718 3.239733 2.375417 1.429893 2.048855 22 O 3.593552 4.406300 3.794472 2.300426 2.407774 23 H 4.092292 4.845454 4.100539 2.835704 3.178484 11 12 13 14 15 11 C 0.000000 12 H 1.090081 0.000000 13 H 1.091140 1.771921 0.000000 14 H 1.088516 1.764055 1.774955 0.000000 15 C 4.997280 5.075656 5.135793 5.945107 0.000000 16 H 5.290029 5.536547 5.242556 6.227973 1.089841 17 H 4.980562 4.868745 5.048977 6.007967 1.089814 18 H 5.903299 5.935001 6.140995 6.803342 1.088135 19 O 4.043344 3.890364 4.674126 4.793083 2.425982 20 O 5.311156 5.139795 5.968060 5.995906 2.822317 21 O 2.432029 3.368551 2.726398 2.680422 4.411967 22 O 2.918824 3.838097 3.432507 2.603753 5.667202 23 H 3.080795 4.097344 3.353439 2.620203 6.271503 16 17 18 19 20 16 H 0.000000 17 H 1.770961 0.000000 18 H 1.769426 1.772386 0.000000 19 O 3.379229 2.670253 2.674150 0.000000 20 O 3.818955 3.182934 2.531321 1.301271 0.000000 21 O 4.429191 4.910261 5.192402 3.913882 4.951899 22 O 5.771187 6.187999 6.342612 4.733159 5.666763 23 H 6.262586 6.742105 7.027541 5.531828 6.532277 21 22 23 21 O 0.000000 22 O 1.434895 0.000000 23 H 1.860986 0.962134 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 0.237262 -1.793053 -0.445340 2 6 0 1.002130 -1.532216 0.282573 3 1 0 0.681384 -1.904412 1.254704 4 1 0 1.938479 -2.013792 0.008131 5 6 0 1.203331 -0.033660 0.361760 6 6 0 -0.055259 0.761033 0.684044 7 1 0 0.180218 1.821187 0.578420 8 1 0 -0.306934 0.597504 1.734174 9 6 0 -1.284803 0.447660 -0.158939 10 1 0 -0.990683 0.137284 -1.163435 11 6 0 -2.247796 1.614700 -0.233923 12 1 0 -1.792299 2.440124 -0.781163 13 1 0 -2.509235 1.961682 0.766996 14 1 0 -3.156436 1.321897 -0.756904 15 6 0 2.335647 0.342534 1.297891 16 1 0 2.102814 0.001120 2.306344 17 1 0 2.480351 1.422479 1.319678 18 1 0 3.260394 -0.131178 0.974664 19 8 0 1.553781 0.467095 -0.995265 20 8 0 2.625627 -0.093123 -1.475481 21 8 0 -1.880686 -0.677049 0.492633 22 8 0 -2.824537 -1.239847 -0.430042 23 1 0 -3.638297 -1.117757 0.068545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1268694 0.7526367 0.7178571 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.8652904919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.8497875897 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 0.000777 -0.000046 Ang= -0.10 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) = -537.185464151 A.U. after 17 cycles NFock= 17 Conv=0.33D-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 0.000441144 -0.000459194 0.000083346 2 6 0.000106365 -0.001097409 0.000394454 3 1 -0.000096208 -0.000135205 -0.000283568 4 1 -0.000223291 -0.000181901 0.000099722 5 6 -0.000031769 0.002296386 -0.002841739 6 6 -0.000223461 0.000714363 0.000589715 7 1 0.000165140 -0.000062768 0.000144420 8 1 -0.000204514 0.000389323 0.000006654 9 6 0.000714170 -0.000801766 0.003749083 10 1 -0.000029149 0.000136816 -0.000276880 11 6 -0.000325264 0.000451873 -0.000584705 12 1 -0.000330430 0.000031956 0.000015700 13 1 0.000058329 0.000027640 0.000026800 14 1 -0.000170643 0.000533307 -0.000184183 15 6 0.000578976 -0.000147992 0.000630396 16 1 0.000122454 0.000091328 -0.000079032 17 1 0.000091321 0.000029326 0.000125861 18 1 0.000111323 0.000100332 0.000266866 19 8 0.004584855 -0.003823682 0.000839941 20 8 -0.003147248 0.002629730 -0.000262601 21 8 -0.002301112 -0.000512557 -0.007019564 22 8 0.001117840 0.000845752 0.006670356 23 1 -0.001008826 -0.001055659 -0.002111041 ------------------------------------------------------------------- Cartesian Forces: Max 0.007019564 RMS 0.001680777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006490223 RMS 0.001114689 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= -2.01D-03 DEPred=-2.10D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0783D-01 Trust test= 9.54D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00279 0.00305 0.00384 0.00415 Eigenvalues --- 0.00417 0.00512 0.01130 0.03166 0.03726 Eigenvalues --- 0.04142 0.04731 0.04988 0.05602 0.05611 Eigenvalues --- 0.05633 0.05727 0.05762 0.05820 0.06081 Eigenvalues --- 0.07017 0.07523 0.08874 0.12579 0.15645 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16290 Eigenvalues --- 0.16345 0.16944 0.19417 0.22127 0.23859 Eigenvalues --- 0.25048 0.28766 0.29093 0.29609 0.29750 Eigenvalues --- 0.30634 0.32780 0.33949 0.34011 0.34058 Eigenvalues --- 0.34077 0.34122 0.34159 0.34220 0.34284 Eigenvalues --- 0.34355 0.34392 0.34490 0.35405 0.37084 Eigenvalues --- 0.40555 0.52483 0.59184 RFO step: Lambda=-6.22503996D-04 EMin= 2.75543839D-03 Quartic linear search produced a step of -0.03463. Iteration 1 RMS(Cart)= 0.02947987 RMS(Int)= 0.00046997 Iteration 2 RMS(Cart)= 0.00052970 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05530 -0.00025 0.00033 -0.00244 -0.00211 2.05319 R2 2.05837 -0.00018 0.00037 -0.00247 -0.00210 2.05627 R3 2.05623 -0.00014 0.00036 -0.00230 -0.00194 2.05429 R4 2.86119 0.00181 0.00080 0.00162 0.00242 2.86361 R5 2.87801 0.00268 0.00092 0.00408 0.00500 2.88301 R6 2.86591 0.00127 0.00080 -0.00009 0.00071 2.86662 R7 2.81251 -0.00059 0.00108 -0.00751 -0.00643 2.80608 R8 2.06191 -0.00004 0.00037 -0.00206 -0.00169 2.06022 R9 2.06392 -0.00001 0.00036 -0.00193 -0.00157 2.06235 R10 2.87872 0.00175 0.00089 0.00115 0.00204 2.88076 R11 2.06305 0.00021 0.00031 -0.00103 -0.00072 2.06233 R12 2.86277 0.00133 0.00076 0.00027 0.00103 2.86380 R13 2.70211 0.00035 0.00082 -0.00349 -0.00267 2.69944 R14 2.05995 -0.00012 0.00041 -0.00252 -0.00210 2.05785 R15 2.06196 0.00002 0.00040 -0.00204 -0.00164 2.06031 R16 2.05700 0.00009 0.00038 -0.00178 -0.00140 2.05560 R17 2.05950 -0.00013 0.00038 -0.00238 -0.00200 2.05750 R18 2.05945 0.00004 0.00039 -0.00193 -0.00154 2.05791 R19 2.05628 -0.00003 0.00036 -0.00199 -0.00163 2.05465 R20 2.45905 -0.00362 0.00118 -0.01186 -0.01067 2.44837 R21 2.71156 -0.00291 0.00163 -0.01617 -0.01454 2.69702 R22 1.81817 -0.00038 0.00077 -0.00475 -0.00398 1.81419 A1 1.88418 -0.00035 -0.00013 -0.00084 -0.00098 1.88321 A2 1.90734 -0.00047 -0.00016 -0.00227 -0.00243 1.90491 A3 1.94531 0.00065 0.00019 0.00305 0.00323 1.94855 A4 1.90421 -0.00022 -0.00016 -0.00077 -0.00092 1.90328 A5 1.90779 0.00018 0.00017 0.00035 0.00052 1.90831 A6 1.91440 0.00019 0.00008 0.00040 0.00048 1.91487 A7 2.00171 0.00060 0.00026 0.00220 0.00243 2.00414 A8 1.95737 -0.00039 -0.00003 -0.00479 -0.00482 1.95254 A9 1.89295 0.00002 -0.00003 0.00294 0.00289 1.89585 A10 1.93580 -0.00044 0.00000 -0.00480 -0.00480 1.93100 A11 1.78439 0.00012 -0.00012 0.00481 0.00468 1.78907 A12 1.87921 0.00014 -0.00011 0.00082 0.00072 1.87993 A13 1.88406 -0.00098 -0.00014 -0.00611 -0.00624 1.87782 A14 1.89206 -0.00021 0.00000 0.00341 0.00339 1.89545 A15 2.02926 0.00215 0.00046 0.00834 0.00878 2.03804 A16 1.86323 0.00019 -0.00019 -0.00308 -0.00327 1.85996 A17 1.89705 -0.00044 -0.00024 -0.00169 -0.00192 1.89513 A18 1.89154 -0.00082 0.00006 -0.00175 -0.00173 1.88981 A19 1.92858 -0.00011 0.00003 -0.00300 -0.00299 1.92559 A20 1.96274 -0.00052 0.00013 -0.00220 -0.00209 1.96065 A21 1.81935 0.00115 -0.00002 0.01039 0.01037 1.82972 A22 1.92275 0.00002 -0.00008 -0.00516 -0.00525 1.91750 A23 1.88380 -0.00018 -0.00017 0.00056 0.00039 1.88420 A24 1.94292 -0.00031 0.00009 0.00026 0.00035 1.94327 A25 1.92044 0.00028 0.00012 0.00058 0.00070 1.92114 A26 1.93038 -0.00021 0.00015 -0.00198 -0.00183 1.92855 A27 1.92537 0.00073 0.00011 0.00416 0.00427 1.92964 A28 1.89635 -0.00012 -0.00011 -0.00082 -0.00093 1.89542 A29 1.88735 -0.00052 -0.00016 -0.00241 -0.00257 1.88478 A30 1.90314 -0.00018 -0.00013 0.00038 0.00026 1.90340 A31 1.91129 0.00005 0.00015 -0.00074 -0.00059 1.91070 A32 1.93616 0.00012 0.00014 -0.00002 0.00011 1.93627 A33 1.92109 0.00039 0.00014 0.00190 0.00203 1.92312 A34 1.89684 -0.00014 -0.00014 -0.00058 -0.00073 1.89612 A35 1.89657 -0.00022 -0.00013 -0.00068 -0.00080 1.89577 A36 1.90128 -0.00021 -0.00017 0.00009 -0.00008 1.90120 A37 1.96664 0.00476 0.00054 0.01546 0.01600 1.98264 A38 1.86462 0.00649 0.00038 0.02295 0.02333 1.88795 A39 1.74503 0.00461 0.00018 0.02673 0.02691 1.77194 D1 0.98543 0.00046 -0.00022 0.02829 0.02808 1.01350 D2 -3.06926 0.00001 -0.00002 0.01918 0.01916 -3.05010 D3 -0.99624 -0.00004 -0.00019 0.01920 0.01900 -0.97724 D4 -1.09597 0.00037 -0.00028 0.02721 0.02694 -1.06903 D5 1.13253 -0.00007 -0.00008 0.01810 0.01802 1.15055 D6 -3.07763 -0.00012 -0.00026 0.01812 0.01786 -3.05977 D7 3.10013 0.00041 -0.00024 0.02770 0.02746 3.12759 D8 -0.95455 -0.00003 -0.00004 0.01859 0.01855 -0.93601 D9 1.11846 -0.00008 -0.00022 0.01860 0.01838 1.13685 D10 -3.00710 -0.00043 -0.00070 0.00474 0.00404 -3.00307 D11 1.26392 -0.00003 -0.00041 0.00979 0.00938 1.27330 D12 -0.87114 -0.00029 -0.00081 0.00350 0.00267 -0.86847 D13 1.03669 0.00000 -0.00088 0.01380 0.01292 1.04961 D14 -0.97548 0.00040 -0.00059 0.01884 0.01827 -0.95721 D15 -3.11053 0.00014 -0.00099 0.01256 0.01155 -3.09898 D16 -0.96249 -0.00005 -0.00069 0.01235 0.01166 -0.95083 D17 -2.97465 0.00035 -0.00040 0.01739 0.01701 -2.95764 D18 1.17348 0.00009 -0.00080 0.01111 0.01029 1.18377 D19 -1.07418 -0.00011 -0.00012 0.00040 0.00028 -1.07391 D20 3.11536 -0.00004 -0.00012 0.00162 0.00149 3.11684 D21 1.00978 -0.00011 -0.00010 0.00027 0.00017 1.00994 D22 1.18895 0.00001 0.00021 -0.00465 -0.00443 1.18452 D23 -0.90470 0.00008 0.00020 -0.00343 -0.00322 -0.90792 D24 -3.01028 0.00001 0.00023 -0.00478 -0.00454 -3.01482 D25 3.12790 0.00001 0.00001 -0.00090 -0.00089 3.12701 D26 1.03426 0.00008 0.00001 0.00032 0.00032 1.03458 D27 -1.07133 0.00001 0.00003 -0.00103 -0.00100 -1.07232 D28 -1.02004 0.00035 -0.00005 -0.00174 -0.00179 -1.02183 D29 -3.14119 -0.00040 -0.00027 -0.00815 -0.00842 3.13357 D30 1.10169 -0.00002 -0.00017 -0.00532 -0.00550 1.09619 D31 -0.53942 0.00008 0.00034 0.02680 0.02714 -0.51228 D32 -2.69590 0.00050 0.00032 0.03733 0.03765 -2.65825 D33 1.48037 0.00044 0.00014 0.03165 0.03179 1.51215 D34 1.58972 -0.00005 0.00028 0.02329 0.02357 1.61329 D35 -0.56676 0.00037 0.00026 0.03382 0.03408 -0.53268 D36 -2.67369 0.00030 0.00009 0.02814 0.02822 -2.64547 D37 -2.67474 -0.00051 -0.00004 0.01781 0.01778 -2.65697 D38 1.45196 -0.00008 -0.00006 0.02834 0.02829 1.48025 D39 -0.65496 -0.00015 -0.00023 0.02266 0.02243 -0.63254 D40 1.16081 -0.00051 -0.00001 -0.01093 -0.01093 1.14987 D41 -0.93447 -0.00041 -0.00004 -0.00902 -0.00906 -0.94353 D42 -3.04143 -0.00053 -0.00006 -0.01095 -0.01099 -3.05242 D43 -0.99892 -0.00002 -0.00009 -0.00163 -0.00172 -1.00064 D44 -3.09419 0.00008 -0.00012 0.00028 0.00015 -3.09404 D45 1.08203 -0.00004 -0.00014 -0.00164 -0.00178 1.08025 D46 -3.08809 0.00040 0.00012 0.00090 0.00101 -3.08708 D47 1.09982 0.00050 0.00008 0.00281 0.00289 1.10271 D48 -1.00714 0.00038 0.00007 0.00088 0.00095 -1.00619 D49 -2.88009 -0.00013 0.00016 0.00219 0.00236 -2.87773 D50 -0.82917 0.00024 0.00011 0.00418 0.00430 -0.82487 D51 1.28296 -0.00004 -0.00004 -0.00167 -0.00172 1.28124 D52 -2.05474 0.00013 -0.00394 0.04981 0.04587 -2.00887 Item Value Threshold Converged? Maximum Force 0.006490 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.102447 0.001800 NO RMS Displacement 0.029309 0.001200 NO Predicted change in Energy=-3.175200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.292202 -1.807413 -0.469775 2 6 0 1.035103 -1.533932 0.274400 3 1 0 0.698276 -1.911560 1.237714 4 1 0 1.982682 -2.002682 0.021179 5 6 0 1.214505 -0.031627 0.359225 6 6 0 -0.054581 0.747374 0.691037 7 1 0 0.172171 1.808233 0.582655 8 1 0 -0.296608 0.586771 1.743022 9 6 0 -1.292962 0.428057 -0.138628 10 1 0 -1.004893 0.097861 -1.138130 11 6 0 -2.239053 1.607676 -0.238742 12 1 0 -1.771012 2.415665 -0.799045 13 1 0 -2.495781 1.976548 0.754594 14 1 0 -3.151162 1.322801 -0.758512 15 6 0 2.338805 0.350855 1.303045 16 1 0 2.104959 0.000453 2.307030 17 1 0 2.470804 1.431396 1.333455 18 1 0 3.270367 -0.109432 0.982907 19 8 0 1.563122 0.481258 -0.989992 20 8 0 2.639933 -0.044651 -1.482473 21 8 0 -1.906577 -0.675200 0.529852 22 8 0 -2.859301 -1.259443 -0.357776 23 1 0 -3.682713 -1.089101 0.105504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086503 0.000000 3 H 1.758198 1.088132 0.000000 4 H 1.771126 1.087085 1.771429 0.000000 5 C 2.165940 1.515355 2.138313 2.142296 0.000000 6 C 2.827486 2.562295 2.817016 3.487401 1.525622 7 H 3.767613 3.465506 3.813495 4.256322 2.126373 8 H 3.312896 2.903048 2.736199 3.855538 2.140274 9 C 2.760385 3.072439 3.366474 4.082141 2.597413 10 H 2.399838 2.969777 3.547279 3.831695 2.680404 11 C 4.257166 4.566521 4.815895 5.561052 3.869359 12 H 4.711651 4.962447 5.382438 5.855320 4.030401 13 H 4.856983 5.002120 5.054976 6.035628 4.237370 14 H 4.662442 5.172296 5.409637 6.166288 4.705619 15 C 3.462599 2.512005 2.795376 2.703542 1.516951 16 H 3.776918 2.762338 2.603457 3.041811 2.141934 17 H 4.299747 3.460637 3.785020 3.708535 2.160521 18 H 3.723290 2.743644 3.150911 2.483435 2.149791 19 O 2.669059 2.436900 3.381747 2.714490 1.484915 20 O 3.105596 2.807140 3.828158 2.554767 2.328919 21 O 2.667544 3.075087 2.968992 4.140930 3.191309 22 O 3.200748 3.954918 3.953125 4.913330 4.314802 23 H 4.080058 4.741750 4.599066 5.739202 5.016510 6 7 8 9 10 6 C 0.000000 7 H 1.090222 0.000000 8 H 1.091349 1.748764 0.000000 9 C 1.524432 2.138165 2.135069 0.000000 10 H 2.161206 2.696656 3.006948 1.091338 0.000000 11 C 2.525178 2.555175 2.956811 1.515458 2.147462 12 H 2.819516 2.460494 3.461333 2.148318 2.464576 13 H 2.733928 2.678780 2.782954 2.154633 3.055260 14 H 3.467148 3.616478 3.866250 2.153539 2.500211 15 C 2.502016 2.708729 2.682283 3.908211 4.147729 16 H 2.798739 3.158672 2.535626 4.208320 4.642176 17 H 2.694098 2.447330 2.922278 4.164092 4.468504 18 H 3.445953 3.665578 3.712922 4.729768 4.776989 19 O 2.348114 2.483711 3.307430 2.980750 2.600700 20 O 3.551317 3.713190 4.407469 4.182946 3.663828 21 O 2.340851 3.239046 2.378308 1.428483 2.047638 22 O 3.604688 4.414167 3.793317 2.312812 2.426944 23 H 4.108385 4.845859 4.117732 2.841175 3.182173 11 12 13 14 15 11 C 0.000000 12 H 1.088967 0.000000 13 H 1.090272 1.769720 0.000000 14 H 1.087775 1.760911 1.773809 0.000000 15 C 4.991342 5.056958 5.130001 5.944277 0.000000 16 H 5.285316 5.523052 5.242311 6.226794 1.088784 17 H 4.968465 4.848644 5.029836 5.999552 1.088999 18 H 5.898695 5.913288 6.136115 6.805870 1.087272 19 O 4.036054 3.859383 4.664136 4.794397 2.424192 20 O 5.299204 5.096731 5.955273 5.994232 2.829525 21 O 2.431624 3.367163 2.725699 2.683445 4.435526 22 O 2.935855 3.858175 3.441097 2.629402 5.689613 23 H 3.078191 4.093433 3.350869 2.616551 6.306050 16 17 18 19 20 16 H 0.000000 17 H 1.768979 0.000000 18 H 1.767357 1.770971 0.000000 19 O 3.375665 2.669280 2.675057 0.000000 20 O 3.827344 3.183830 2.545534 1.295623 0.000000 21 O 4.439290 4.923921 5.227438 3.960573 5.011766 22 O 5.773423 6.205716 6.379090 4.794535 5.743016 23 H 6.287368 6.762141 7.076363 5.584347 6.602151 21 22 23 21 O 0.000000 22 O 1.427202 0.000000 23 H 1.872443 0.960027 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 0.278704 -1.782067 -0.580469 2 6 0 1.016780 -1.558231 0.184795 3 1 0 0.666947 -1.986021 1.122155 4 1 0 1.962356 -2.021412 -0.085580 5 6 0 1.209458 -0.064924 0.355701 6 6 0 -0.055452 0.706783 0.719009 7 1 0 0.182323 1.769748 0.672618 8 1 0 -0.309325 0.489739 1.757992 9 6 0 -1.288552 0.446916 -0.138795 10 1 0 -0.993773 0.170553 -1.152573 11 6 0 -2.222476 1.639645 -0.181158 12 1 0 -1.741362 2.473146 -0.690721 13 1 0 -2.485492 1.954656 0.828932 14 1 0 -3.132061 1.393508 -0.724599 15 6 0 2.327957 0.252725 1.329968 16 1 0 2.080952 -0.151192 2.310423 17 1 0 2.469807 1.328485 1.422370 18 1 0 3.258256 -0.198088 0.993113 19 8 0 1.576151 0.519468 -0.959211 20 8 0 2.652766 0.011380 -1.470471 21 8 0 -1.919068 -0.686002 0.460797 22 8 0 -2.868457 -1.209947 -0.467129 23 1 0 -3.694753 -1.057725 -0.002677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298234 0.7435979 0.7091935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.6111203494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.5956210608 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 -0.027068 0.001822 0.002426 Ang= -3.12 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) = -537.185710349 A.U. after 17 cycles NFock= 17 Conv=0.30D-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 -0.000608048 -0.000222501 -0.000622142 2 6 -0.000194634 0.000010315 0.000513879 3 1 -0.000213407 -0.000235276 0.000453769 4 1 0.000394012 -0.000457477 -0.000309693 5 6 0.000079904 0.000490835 -0.000798830 6 6 -0.000228371 -0.000294938 -0.000053185 7 1 0.000036780 0.000540610 -0.000026561 8 1 0.000119552 -0.000174214 0.000474239 9 6 -0.000267457 -0.000272897 -0.000208218 10 1 0.000064052 -0.000223246 -0.000738953 11 6 -0.000059051 0.000226364 -0.000036388 12 1 0.000121408 0.000504493 -0.000356852 13 1 -0.000265636 0.000290774 0.000554127 14 1 -0.000615478 -0.000037795 -0.000348762 15 6 0.000279830 -0.000011295 0.000414289 16 1 -0.000006386 -0.000161409 0.000548968 17 1 0.000164842 0.000591589 0.000104063 18 1 0.000557011 -0.000127710 -0.000122580 19 8 -0.001398737 0.000605460 0.000425827 20 8 0.000797791 -0.000644154 -0.000208352 21 8 -0.000092859 -0.001298291 -0.000426022 22 8 0.002794093 0.000182312 -0.000200986 23 1 -0.001459211 0.000718449 0.000968363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794093 RMS 0.000588768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846280 RMS 0.000486319 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= -2.46D-04 DEPred=-3.18D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0185D-01 Trust test= 7.75D-01 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00301 0.00315 0.00384 0.00414 Eigenvalues --- 0.00418 0.00474 0.01130 0.03144 0.03733 Eigenvalues --- 0.04223 0.04737 0.04933 0.05580 0.05603 Eigenvalues --- 0.05623 0.05716 0.05759 0.05813 0.06148 Eigenvalues --- 0.07011 0.07519 0.08964 0.12717 0.15050 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16063 0.16253 Eigenvalues --- 0.16924 0.17170 0.19712 0.21982 0.24471 Eigenvalues --- 0.25153 0.28761 0.29113 0.29612 0.29744 Eigenvalues --- 0.30499 0.32891 0.33949 0.34010 0.34058 Eigenvalues --- 0.34092 0.34124 0.34159 0.34216 0.34283 Eigenvalues --- 0.34351 0.34392 0.34485 0.36317 0.37412 Eigenvalues --- 0.40535 0.53894 0.60161 RFO step: Lambda=-1.57690539D-04 EMin= 2.76651337D-03 Quartic linear search produced a step of -0.17202. Iteration 1 RMS(Cart)= 0.03132950 RMS(Int)= 0.00040760 Iteration 2 RMS(Cart)= 0.00054437 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05319 0.00090 0.00036 0.00115 0.00151 2.05470 R2 2.05627 0.00055 0.00036 0.00033 0.00069 2.05697 R3 2.05429 0.00061 0.00033 0.00055 0.00088 2.05517 R4 2.86361 0.00097 -0.00042 0.00356 0.00315 2.86675 R5 2.88301 -0.00013 -0.00086 0.00164 0.00078 2.88379 R6 2.86662 0.00140 -0.00012 0.00403 0.00391 2.87053 R7 2.80608 -0.00035 0.00111 -0.00389 -0.00278 2.80330 R8 2.06022 0.00054 0.00029 0.00049 0.00078 2.06100 R9 2.06235 0.00046 0.00027 0.00035 0.00062 2.06297 R10 2.88076 0.00024 -0.00035 0.00140 0.00105 2.88181 R11 2.06233 0.00076 0.00012 0.00145 0.00158 2.06391 R12 2.86380 0.00129 -0.00018 0.00384 0.00367 2.86747 R13 2.69944 -0.00007 0.00046 -0.00144 -0.00098 2.69846 R14 2.05785 0.00061 0.00036 0.00047 0.00084 2.05869 R15 2.06031 0.00066 0.00028 0.00081 0.00109 2.06141 R16 2.05560 0.00069 0.00024 0.00097 0.00121 2.05681 R17 2.05750 0.00056 0.00034 0.00040 0.00074 2.05825 R18 2.05791 0.00061 0.00026 0.00072 0.00098 2.05889 R19 2.05465 0.00057 0.00028 0.00057 0.00085 2.05550 R20 2.44837 0.00100 0.00184 -0.00353 -0.00169 2.44668 R21 2.69702 -0.00174 0.00250 -0.01043 -0.00793 2.68909 R22 1.81419 0.00185 0.00068 0.00100 0.00168 1.81587 A1 1.88321 -0.00003 0.00017 -0.00099 -0.00082 1.88239 A2 1.90491 -0.00017 0.00042 -0.00224 -0.00182 1.90309 A3 1.94855 -0.00011 -0.00056 0.00041 -0.00015 1.94840 A4 1.90328 -0.00008 0.00016 -0.00001 0.00014 1.90343 A5 1.90831 0.00005 -0.00009 0.00062 0.00053 1.90885 A6 1.91487 0.00034 -0.00008 0.00214 0.00206 1.91693 A7 2.00414 -0.00070 -0.00042 -0.00419 -0.00460 1.99954 A8 1.95254 0.00020 0.00083 -0.00036 0.00047 1.95301 A9 1.89585 0.00010 -0.00050 0.00113 0.00063 1.89647 A10 1.93100 0.00043 0.00083 0.00038 0.00120 1.93220 A11 1.78907 -0.00003 -0.00081 0.00080 -0.00001 1.78907 A12 1.87993 0.00001 -0.00012 0.00286 0.00273 1.88266 A13 1.87782 0.00067 0.00107 0.00212 0.00319 1.88101 A14 1.89545 -0.00003 -0.00058 -0.00202 -0.00261 1.89285 A15 2.03804 -0.00125 -0.00151 -0.00135 -0.00286 2.03518 A16 1.85996 -0.00017 0.00056 -0.00036 0.00020 1.86016 A17 1.89513 0.00025 0.00033 0.00163 0.00196 1.89709 A18 1.88981 0.00059 0.00030 0.00006 0.00036 1.89017 A19 1.92559 0.00014 0.00051 -0.00032 0.00020 1.92579 A20 1.96065 0.00051 0.00036 0.00154 0.00191 1.96256 A21 1.82972 -0.00102 -0.00178 -0.00096 -0.00275 1.82697 A22 1.91750 -0.00031 0.00090 -0.00184 -0.00093 1.91656 A23 1.88420 0.00000 -0.00007 -0.00172 -0.00179 1.88241 A24 1.94327 0.00064 -0.00006 0.00324 0.00319 1.94645 A25 1.92114 0.00014 -0.00012 0.00100 0.00088 1.92202 A26 1.92855 0.00014 0.00031 0.00003 0.00035 1.92889 A27 1.92964 0.00013 -0.00073 0.00236 0.00162 1.93126 A28 1.89542 -0.00011 0.00016 -0.00066 -0.00050 1.89492 A29 1.88478 -0.00017 0.00044 -0.00224 -0.00180 1.88299 A30 1.90340 -0.00014 -0.00004 -0.00061 -0.00065 1.90275 A31 1.91070 0.00013 0.00010 0.00045 0.00055 1.91125 A32 1.93627 0.00012 -0.00002 0.00060 0.00058 1.93685 A33 1.92312 0.00011 -0.00035 0.00138 0.00103 1.92415 A34 1.89612 -0.00012 0.00012 -0.00082 -0.00070 1.89542 A35 1.89577 -0.00010 0.00014 -0.00075 -0.00061 1.89516 A36 1.90120 -0.00015 0.00001 -0.00092 -0.00091 1.90029 A37 1.98264 -0.00067 -0.00275 0.00468 0.00193 1.98456 A38 1.88795 -0.00091 -0.00401 0.00708 0.00307 1.89102 A39 1.77194 -0.00054 -0.00463 0.00890 0.00427 1.77621 D1 1.01350 -0.00022 -0.00483 0.00488 0.00005 1.01355 D2 -3.05010 -0.00004 -0.00330 0.00151 -0.00178 -3.05188 D3 -0.97724 0.00016 -0.00327 0.00556 0.00229 -0.97495 D4 -1.06903 -0.00014 -0.00463 0.00545 0.00081 -1.06822 D5 1.15055 0.00004 -0.00310 0.00208 -0.00102 1.14953 D6 -3.05977 0.00023 -0.00307 0.00612 0.00305 -3.05672 D7 3.12759 -0.00028 -0.00472 0.00379 -0.00094 3.12665 D8 -0.93601 -0.00010 -0.00319 0.00042 -0.00277 -0.93878 D9 1.13685 0.00010 -0.00316 0.00446 0.00130 1.13815 D10 -3.00307 0.00011 -0.00069 -0.00765 -0.00834 -3.01141 D11 1.27330 -0.00002 -0.00161 -0.00729 -0.00891 1.26440 D12 -0.86847 0.00012 -0.00046 -0.00475 -0.00521 -0.87368 D13 1.04961 0.00004 -0.00222 -0.00398 -0.00621 1.04340 D14 -0.95721 -0.00009 -0.00314 -0.00363 -0.00677 -0.96398 D15 -3.09898 0.00004 -0.00199 -0.00109 -0.00308 -3.10206 D16 -0.95083 -0.00013 -0.00201 -0.00784 -0.00984 -0.96067 D17 -2.95764 -0.00026 -0.00293 -0.00748 -0.01041 -2.96805 D18 1.18377 -0.00012 -0.00177 -0.00494 -0.00671 1.17706 D19 -1.07391 0.00024 -0.00005 0.00708 0.00703 -1.06687 D20 3.11684 0.00023 -0.00026 0.00744 0.00718 3.12403 D21 1.00994 0.00026 -0.00003 0.00728 0.00726 1.01720 D22 1.18452 -0.00018 0.00076 0.00144 0.00219 1.18671 D23 -0.90792 -0.00019 0.00055 0.00179 0.00234 -0.90558 D24 -3.01482 -0.00016 0.00078 0.00164 0.00242 -3.01240 D25 3.12701 0.00000 0.00015 0.00407 0.00423 3.13124 D26 1.03458 -0.00002 -0.00006 0.00443 0.00438 1.03895 D27 -1.07232 0.00001 0.00017 0.00428 0.00445 -1.06787 D28 -1.02183 -0.00027 0.00031 0.01883 0.01914 -1.00269 D29 3.13357 0.00050 0.00145 0.02271 0.02416 -3.12545 D30 1.09619 0.00004 0.00095 0.02074 0.02169 1.11788 D31 -0.51228 -0.00020 -0.00467 -0.03564 -0.04031 -0.55259 D32 -2.65825 -0.00027 -0.00648 -0.03413 -0.04060 -2.69885 D33 1.51215 -0.00068 -0.00547 -0.03832 -0.04378 1.46837 D34 1.61329 0.00001 -0.00405 -0.03248 -0.03654 1.57675 D35 -0.53268 -0.00006 -0.00586 -0.03097 -0.03683 -0.56952 D36 -2.64547 -0.00047 -0.00485 -0.03516 -0.04001 -2.68548 D37 -2.65697 0.00026 -0.00306 -0.03203 -0.03509 -2.69205 D38 1.48025 0.00019 -0.00487 -0.03051 -0.03538 1.44487 D39 -0.63254 -0.00023 -0.00386 -0.03470 -0.03856 -0.67109 D40 1.14987 0.00031 0.00188 -0.00246 -0.00058 1.14930 D41 -0.94353 0.00026 0.00156 -0.00230 -0.00074 -0.94427 D42 -3.05242 0.00026 0.00189 -0.00311 -0.00122 -3.05365 D43 -1.00064 -0.00001 0.00030 -0.00179 -0.00149 -1.00213 D44 -3.09404 -0.00006 -0.00003 -0.00163 -0.00166 -3.09570 D45 1.08025 -0.00005 0.00031 -0.00245 -0.00214 1.07811 D46 -3.08708 -0.00022 -0.00017 -0.00051 -0.00068 -3.08776 D47 1.10271 -0.00026 -0.00050 -0.00035 -0.00085 1.10186 D48 -1.00619 -0.00026 -0.00016 -0.00117 -0.00133 -1.00752 D49 -2.87773 0.00022 -0.00041 0.00141 0.00100 -2.87673 D50 -0.82487 -0.00013 -0.00074 -0.00024 -0.00098 -0.82585 D51 1.28124 -0.00012 0.00030 -0.00165 -0.00135 1.27989 D52 -2.00887 0.00052 -0.00789 0.10117 0.09328 -1.91558 Item Value Threshold Converged? Maximum Force 0.001846 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.124035 0.001800 NO RMS Displacement 0.031521 0.001200 NO Predicted change in Energy=-9.077971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.273500 -1.810146 -0.443503 2 6 0 1.021540 -1.533711 0.295580 3 1 0 0.682696 -1.895348 1.264721 4 1 0 1.963023 -2.017258 0.045465 5 6 0 1.215992 -0.030559 0.359390 6 6 0 -0.048567 0.759511 0.684133 7 1 0 0.182714 1.819305 0.570882 8 1 0 -0.291966 0.604572 1.736991 9 6 0 -1.286822 0.438007 -0.145896 10 1 0 -0.999298 0.136220 -1.155399 11 6 0 -2.257085 1.602673 -0.214024 12 1 0 -1.808172 2.433168 -0.757686 13 1 0 -2.516086 1.943721 0.789249 14 1 0 -3.167214 1.314060 -0.736536 15 6 0 2.346223 0.355169 1.298117 16 1 0 2.113635 0.015143 2.306381 17 1 0 2.484259 1.435708 1.318969 18 1 0 3.275553 -0.112292 0.980367 19 8 0 1.562642 0.461166 -0.996575 20 8 0 2.618286 -0.095880 -1.498209 21 8 0 -1.871292 -0.693709 0.499620 22 8 0 -2.816556 -1.277781 -0.389357 23 1 0 -3.648718 -1.061831 0.039867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087301 0.000000 3 H 1.758616 1.088499 0.000000 4 H 1.771009 1.087550 1.772198 0.000000 5 C 2.167915 1.517020 2.140436 2.145594 0.000000 6 C 2.824610 2.560267 2.814268 3.487812 1.526034 7 H 3.769633 3.467296 3.811829 4.262016 2.129411 8 H 3.302297 2.893997 2.724446 3.849705 2.138952 9 C 2.752701 3.067753 3.363538 4.077553 2.595948 10 H 2.432108 2.996297 3.579575 3.854204 2.688849 11 C 4.254862 4.565740 4.802619 5.566017 3.880530 12 H 4.736854 4.985256 5.388006 5.888400 4.057509 13 H 4.836629 4.985082 5.019635 6.025362 4.243933 14 H 4.656720 5.169209 5.396957 6.166728 4.713973 15 C 3.466700 2.515498 2.798796 2.710053 1.519018 16 H 3.778840 2.763139 2.604346 3.043859 2.144441 17 H 4.304570 3.464725 3.787413 3.717051 2.163153 18 H 3.731278 2.751352 3.159596 2.495129 2.152692 19 O 2.669576 2.437620 3.382444 2.718223 1.483442 20 O 3.090168 2.799042 3.823399 2.550293 2.328383 21 O 2.595389 3.019224 2.924410 4.081667 3.160815 22 O 3.136047 3.907125 3.919456 4.855953 4.286914 23 H 4.022115 4.700997 4.577790 5.692496 4.983073 6 7 8 9 10 6 C 0.000000 7 H 1.090633 0.000000 8 H 1.091677 1.749488 0.000000 9 C 1.524988 2.140395 2.136059 0.000000 10 H 2.162466 2.685139 3.014232 1.092173 0.000000 11 C 2.528865 2.572086 2.943528 1.517399 2.149115 12 H 2.824214 2.470941 3.444715 2.150991 2.467473 13 H 2.738988 2.710477 2.763737 2.157026 3.057672 14 H 3.471568 3.631340 3.858595 2.156895 2.502521 15 C 2.505092 2.711703 2.686048 3.910377 4.154538 16 H 2.803727 3.161552 2.541367 4.213737 4.657137 17 H 2.697307 2.450283 2.927961 4.166808 4.466132 18 H 3.449285 3.669387 3.716661 4.731444 4.785144 19 O 2.347293 2.491118 3.306437 2.973826 2.587345 20 O 3.550551 3.725733 4.407575 4.166972 3.641195 21 O 2.338422 3.246422 2.389747 1.427962 2.046519 22 O 3.600653 4.416970 3.799759 2.311555 2.426653 23 H 4.085762 4.823152 4.113990 2.804028 3.143790 11 12 13 14 15 11 C 0.000000 12 H 1.089410 0.000000 13 H 1.090850 1.770229 0.000000 14 H 1.088417 1.760637 1.774390 0.000000 15 C 5.003327 5.079705 5.140476 5.954600 0.000000 16 H 5.289223 5.533166 5.239792 6.231684 1.089179 17 H 4.985808 4.871590 5.053922 6.014901 1.089519 18 H 5.914199 5.945121 6.148723 6.818466 1.087722 19 O 4.062725 3.912576 4.692884 4.813168 2.427107 20 O 5.320099 5.151503 5.979483 6.003339 2.845506 21 O 2.435466 3.370781 2.730509 2.690470 4.418729 22 O 2.939518 3.863114 3.443467 2.638396 5.671718 23 H 3.016735 4.029730 3.298147 2.545488 6.287320 16 17 18 19 20 16 H 0.000000 17 H 1.769279 0.000000 18 H 1.767655 1.771186 0.000000 19 O 3.378172 2.675977 2.677913 0.000000 20 O 3.839519 3.209395 2.564295 1.294728 0.000000 21 O 4.432437 4.916967 5.201843 3.919724 4.950255 22 O 5.765886 6.195162 6.352031 4.750792 5.671327 23 H 6.285035 6.744420 7.052070 5.527387 6.524881 21 22 23 21 O 0.000000 22 O 1.423006 0.000000 23 H 1.872466 0.960917 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 0.263525 -1.806808 -0.441615 2 6 0 1.008301 -1.530454 0.300786 3 1 0 0.662308 -1.886924 1.269316 4 1 0 1.949294 -2.018731 0.058127 5 6 0 1.208401 -0.027850 0.359868 6 6 0 -0.054871 0.768526 0.674047 7 1 0 0.181322 1.826936 0.558023 8 1 0 -0.305086 0.618700 1.726047 9 6 0 -1.289495 0.448701 -0.162017 10 1 0 -0.997242 0.141803 -1.168617 11 6 0 -2.254661 1.616950 -0.240426 12 1 0 -1.799227 2.443504 -0.784669 13 1 0 -2.518197 1.962969 0.759960 14 1 0 -3.162846 1.329916 -0.767171 15 6 0 2.334620 0.357056 1.303739 16 1 0 2.094736 0.021928 2.311932 17 1 0 2.476863 1.437110 1.321182 18 1 0 3.263924 -0.115352 0.993312 19 8 0 1.565000 0.457154 -0.995938 20 8 0 2.621338 -0.106065 -1.489148 21 8 0 -1.882290 -0.678128 0.484454 22 8 0 -2.824637 -1.261918 -0.407801 23 1 0 -3.658439 -1.040966 0.015655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1134605 0.7505796 0.7154145 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.3126104331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.2970659613 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.031278 -0.001669 -0.002772 Ang= 3.60 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) = -537.185763528 A.U. after 15 cycles NFock= 15 Conv=0.80D-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 -0.000037795 0.000057644 -0.000126905 2 6 0.000272409 -0.000129550 0.000033956 3 1 -0.000130070 -0.000066459 0.000192251 4 1 0.000313276 -0.000082840 -0.000040142 5 6 -0.000060078 -0.000516078 -0.000306190 6 6 -0.000332089 -0.000072990 0.000057043 7 1 -0.000063964 0.000299001 -0.000212106 8 1 -0.000005010 -0.000040458 0.000323722 9 6 0.000579055 -0.000025517 -0.000658706 10 1 0.000127296 0.000056581 -0.000236456 11 6 0.000338224 -0.000187669 0.000535695 12 1 0.000066935 0.000175409 -0.000196440 13 1 -0.000173704 0.000145208 0.000239953 14 1 -0.000273357 -0.000015421 -0.000271595 15 6 -0.000128938 0.000074266 -0.000215785 16 1 -0.000050121 -0.000120018 0.000251534 17 1 0.000053582 0.000287954 -0.000003526 18 1 0.000241402 -0.000180148 -0.000193774 19 8 -0.001839215 0.001348040 0.000573930 20 8 0.001691189 -0.000969168 -0.000310969 21 8 -0.000493590 0.000042018 0.000724642 22 8 0.000871319 -0.000336754 -0.000765091 23 1 -0.000966758 0.000256949 0.000604960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839215 RMS 0.000481574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916616 RMS 0.000300104 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= -5.32D-05 DEPred=-9.08D-05 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 8.4853D-01 4.7087D-01 Trust test= 5.86D-01 RLast= 1.57D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00276 0.00299 0.00361 0.00383 0.00395 Eigenvalues --- 0.00416 0.00542 0.01131 0.03248 0.03813 Eigenvalues --- 0.04209 0.04743 0.05084 0.05574 0.05598 Eigenvalues --- 0.05608 0.05707 0.05753 0.05791 0.06255 Eigenvalues --- 0.07226 0.07670 0.08950 0.12662 0.15143 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16029 0.16148 0.16245 Eigenvalues --- 0.16917 0.17285 0.19834 0.22544 0.23550 Eigenvalues --- 0.26314 0.28489 0.29050 0.29625 0.29735 Eigenvalues --- 0.30514 0.33231 0.33949 0.34008 0.34059 Eigenvalues --- 0.34093 0.34121 0.34158 0.34208 0.34284 Eigenvalues --- 0.34343 0.34392 0.34510 0.34964 0.37316 Eigenvalues --- 0.40550 0.53122 0.61990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.83786798D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71457 0.28543 Iteration 1 RMS(Cart)= 0.01436667 RMS(Int)= 0.00007367 Iteration 2 RMS(Cart)= 0.00010406 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00010 -0.00043 0.00098 0.00055 2.05525 R2 2.05697 0.00023 -0.00020 0.00090 0.00070 2.05766 R3 2.05517 0.00032 -0.00025 0.00111 0.00086 2.05603 R4 2.86675 0.00016 -0.00090 0.00161 0.00071 2.86746 R5 2.88379 0.00046 -0.00022 0.00113 0.00091 2.88469 R6 2.87053 0.00000 -0.00112 0.00169 0.00057 2.87110 R7 2.80330 -0.00015 0.00079 -0.00094 -0.00014 2.80316 R8 2.06100 0.00030 -0.00022 0.00103 0.00081 2.06181 R9 2.06297 0.00032 -0.00018 0.00099 0.00082 2.06379 R10 2.88181 -0.00007 -0.00030 0.00026 -0.00004 2.88177 R11 2.06391 0.00024 -0.00045 0.00118 0.00073 2.06464 R12 2.86747 0.00010 -0.00105 0.00178 0.00073 2.86820 R13 2.69846 0.00053 0.00028 0.00070 0.00098 2.69944 R14 2.05869 0.00026 -0.00024 0.00101 0.00077 2.05946 R15 2.06141 0.00031 -0.00031 0.00118 0.00087 2.06227 R16 2.05681 0.00036 -0.00035 0.00131 0.00096 2.05777 R17 2.05825 0.00028 -0.00021 0.00100 0.00079 2.05904 R18 2.05889 0.00029 -0.00028 0.00109 0.00081 2.05971 R19 2.05550 0.00034 -0.00024 0.00113 0.00088 2.05638 R20 2.44668 0.00192 0.00048 0.00205 0.00253 2.44922 R21 2.68909 0.00019 0.00226 -0.00189 0.00037 2.68946 R22 1.81587 0.00117 -0.00048 0.00245 0.00197 1.81784 A1 1.88239 0.00004 0.00023 -0.00009 0.00014 1.88253 A2 1.90309 0.00008 0.00052 -0.00046 0.00006 1.90315 A3 1.94840 -0.00012 0.00004 -0.00077 -0.00073 1.94767 A4 1.90343 0.00004 -0.00004 0.00038 0.00034 1.90377 A5 1.90885 0.00004 -0.00015 0.00043 0.00028 1.90912 A6 1.91693 -0.00008 -0.00059 0.00052 -0.00007 1.91687 A7 1.99954 0.00044 0.00131 0.00095 0.00227 2.00181 A8 1.95301 -0.00022 -0.00013 -0.00033 -0.00046 1.95255 A9 1.89647 0.00007 -0.00018 0.00054 0.00036 1.89684 A10 1.93220 -0.00011 -0.00034 0.00037 0.00002 1.93223 A11 1.78907 -0.00011 0.00000 -0.00062 -0.00062 1.78845 A12 1.88266 -0.00009 -0.00078 -0.00106 -0.00184 1.88082 A13 1.88101 -0.00021 -0.00091 -0.00006 -0.00098 1.88004 A14 1.89285 -0.00011 0.00074 -0.00015 0.00059 1.89344 A15 2.03518 0.00061 0.00082 0.00014 0.00095 2.03614 A16 1.86016 0.00012 -0.00006 0.00039 0.00033 1.86049 A17 1.89709 -0.00032 -0.00056 -0.00153 -0.00209 1.89500 A18 1.89017 -0.00012 -0.00010 0.00125 0.00115 1.89132 A19 1.92579 0.00005 -0.00006 0.00085 0.00080 1.92658 A20 1.96256 -0.00031 -0.00054 -0.00098 -0.00152 1.96104 A21 1.82697 0.00027 0.00078 -0.00143 -0.00065 1.82632 A22 1.91656 0.00012 0.00027 0.00021 0.00047 1.91704 A23 1.88241 0.00016 0.00051 0.00193 0.00244 1.88485 A24 1.94645 -0.00027 -0.00091 -0.00051 -0.00142 1.94503 A25 1.92202 -0.00003 -0.00025 0.00008 -0.00017 1.92184 A26 1.92889 0.00018 -0.00010 0.00124 0.00114 1.93003 A27 1.93126 0.00003 -0.00046 0.00041 -0.00006 1.93120 A28 1.89492 -0.00003 0.00014 -0.00003 0.00011 1.89503 A29 1.88299 -0.00008 0.00051 -0.00145 -0.00093 1.88205 A30 1.90275 -0.00007 0.00019 -0.00032 -0.00014 1.90261 A31 1.91125 0.00002 -0.00016 0.00044 0.00028 1.91153 A32 1.93685 0.00004 -0.00017 0.00048 0.00031 1.93716 A33 1.92415 -0.00018 -0.00029 -0.00050 -0.00080 1.92335 A34 1.89542 0.00001 0.00020 0.00004 0.00024 1.89565 A35 1.89516 0.00006 0.00017 -0.00011 0.00006 1.89522 A36 1.90029 0.00005 0.00026 -0.00034 -0.00009 1.90021 A37 1.98456 -0.00110 -0.00055 -0.00291 -0.00346 1.98111 A38 1.89102 -0.00002 -0.00088 -0.00015 -0.00102 1.89000 A39 1.77621 -0.00015 -0.00122 -0.00043 -0.00165 1.77457 D1 1.01355 0.00009 -0.00001 0.00398 0.00397 1.01752 D2 -3.05188 0.00012 0.00051 0.00502 0.00553 -3.04635 D3 -0.97495 -0.00008 -0.00065 0.00385 0.00320 -0.97175 D4 -1.06822 0.00008 -0.00023 0.00430 0.00407 -1.06415 D5 1.14953 0.00012 0.00029 0.00534 0.00563 1.15516 D6 -3.05672 -0.00008 -0.00087 0.00417 0.00330 -3.05342 D7 3.12665 0.00006 0.00027 0.00325 0.00352 3.13017 D8 -0.93878 0.00009 0.00079 0.00429 0.00508 -0.93371 D9 1.13815 -0.00011 -0.00037 0.00312 0.00275 1.14089 D10 -3.01141 -0.00001 0.00238 0.00372 0.00610 -3.00531 D11 1.26440 0.00001 0.00254 0.00337 0.00591 1.27031 D12 -0.87368 -0.00018 0.00149 0.00174 0.00322 -0.87045 D13 1.04340 0.00001 0.00177 0.00305 0.00482 1.04822 D14 -0.96398 0.00004 0.00193 0.00271 0.00464 -0.95934 D15 -3.10206 -0.00016 0.00088 0.00107 0.00195 -3.10010 D16 -0.96067 0.00022 0.00281 0.00444 0.00725 -0.95342 D17 -2.96805 0.00024 0.00297 0.00410 0.00707 -2.96098 D18 1.17706 0.00005 0.00192 0.00246 0.00438 1.18144 D19 -1.06687 -0.00011 -0.00201 0.00294 0.00093 -1.06594 D20 3.12403 -0.00017 -0.00205 0.00231 0.00026 3.12429 D21 1.01720 -0.00014 -0.00207 0.00276 0.00069 1.01789 D22 1.18671 0.00022 -0.00063 0.00427 0.00364 1.19035 D23 -0.90558 0.00017 -0.00067 0.00363 0.00297 -0.90261 D24 -3.01240 0.00020 -0.00069 0.00409 0.00340 -3.00900 D25 3.13124 -0.00001 -0.00121 0.00315 0.00195 3.13319 D26 1.03895 -0.00006 -0.00125 0.00252 0.00127 1.04023 D27 -1.06787 -0.00003 -0.00127 0.00298 0.00171 -1.06617 D28 -1.00269 0.00015 -0.00546 -0.01190 -0.01736 -1.02005 D29 -3.12545 -0.00034 -0.00690 -0.01292 -0.01982 3.13791 D30 1.11788 -0.00013 -0.00619 -0.01261 -0.01880 1.09908 D31 -0.55259 0.00007 0.01151 0.00446 0.01597 -0.53662 D32 -2.69885 0.00010 0.01159 0.00426 0.01585 -2.68300 D33 1.46837 0.00043 0.01250 0.00634 0.01884 1.48721 D34 1.57675 -0.00004 0.01043 0.00324 0.01367 1.59042 D35 -0.56952 -0.00001 0.01051 0.00304 0.01356 -0.55596 D36 -2.68548 0.00032 0.01142 0.00513 0.01655 -2.66893 D37 -2.69205 -0.00012 0.01001 0.00356 0.01357 -2.67848 D38 1.44487 -0.00010 0.01010 0.00336 0.01346 1.45833 D39 -0.67109 0.00024 0.01101 0.00544 0.01645 -0.65465 D40 1.14930 0.00003 0.00017 -0.00119 -0.00102 1.14827 D41 -0.94427 -0.00003 0.00021 -0.00199 -0.00178 -0.94605 D42 -3.05365 -0.00008 0.00035 -0.00267 -0.00232 -3.05597 D43 -1.00213 0.00010 0.00043 -0.00175 -0.00133 -1.00346 D44 -3.09570 0.00004 0.00047 -0.00256 -0.00209 -3.09778 D45 1.07811 -0.00001 0.00061 -0.00324 -0.00263 1.07548 D46 -3.08776 -0.00001 0.00020 -0.00398 -0.00378 -3.09154 D47 1.10186 -0.00007 0.00024 -0.00478 -0.00454 1.09732 D48 -1.00752 -0.00012 0.00038 -0.00547 -0.00509 -1.01261 D49 -2.87673 -0.00023 -0.00029 -0.00258 -0.00286 -2.87960 D50 -0.82585 0.00004 0.00028 -0.00142 -0.00114 -0.82699 D51 1.27989 0.00013 0.00039 -0.00022 0.00017 1.28006 D52 -1.91558 -0.00009 -0.02663 0.02850 0.00187 -1.91371 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.052756 0.001800 NO RMS Displacement 0.014365 0.001200 NO Predicted change in Energy=-2.518494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.285230 -1.811631 -0.458188 2 6 0 1.028511 -1.535994 0.286399 3 1 0 0.686276 -1.904382 1.252215 4 1 0 1.973861 -2.013952 0.038148 5 6 0 1.215541 -0.031899 0.358568 6 6 0 -0.051864 0.753386 0.686073 7 1 0 0.176010 1.814256 0.571873 8 1 0 -0.293066 0.597775 1.739785 9 6 0 -1.290338 0.430550 -0.143070 10 1 0 -1.003348 0.116310 -1.149337 11 6 0 -2.252428 1.601669 -0.223927 12 1 0 -1.796109 2.424250 -0.774234 13 1 0 -2.512695 1.954094 0.775578 14 1 0 -3.163262 1.314961 -0.747320 15 6 0 2.344577 0.353599 1.299316 16 1 0 2.114594 0.005712 2.305944 17 1 0 2.477748 1.435031 1.326923 18 1 0 3.276062 -0.107671 0.977255 19 8 0 1.562345 0.469183 -0.993845 20 8 0 2.634784 -0.067962 -1.484909 21 8 0 -1.884481 -0.688809 0.516166 22 8 0 -2.834522 -1.274565 -0.366905 23 1 0 -3.665139 -1.044004 0.060037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087590 0.000000 3 H 1.759239 1.088869 0.000000 4 H 1.771654 1.088007 1.773087 0.000000 5 C 2.167952 1.517396 2.141243 2.146218 0.000000 6 C 2.828829 2.562851 2.815865 3.490204 1.526515 7 H 3.770942 3.468779 3.814643 4.262899 2.129416 8 H 3.312212 2.900322 2.730865 3.854302 2.140127 9 C 2.758458 3.070635 3.362400 4.082086 2.597101 10 H 2.419726 2.986619 3.564474 3.848624 2.686859 11 C 4.259718 4.568361 4.807013 5.568026 3.877455 12 H 4.730173 4.978649 5.385702 5.879649 4.047956 13 H 4.850902 4.996014 5.034723 6.034764 4.244739 14 H 4.663826 5.173730 5.401968 6.171601 4.712848 15 C 3.466691 2.515669 2.801902 2.708001 1.519321 16 H 3.780176 2.763149 2.607469 3.040024 2.145223 17 H 4.305179 3.465539 3.790333 3.716224 2.163968 18 H 3.729484 2.751158 3.163979 2.492300 2.152733 19 O 2.668344 2.438183 3.383208 2.720352 1.483366 20 O 3.100796 2.805844 3.828964 2.558007 2.326791 21 O 2.630160 3.042374 2.937377 4.107470 3.172776 22 O 3.166958 3.926599 3.926098 4.881732 4.298086 23 H 4.057490 4.724791 4.593077 5.721853 4.993448 6 7 8 9 10 6 C 0.000000 7 H 1.091060 0.000000 8 H 1.092110 1.750393 0.000000 9 C 1.524965 2.139149 2.137208 0.000000 10 H 2.163311 2.690068 3.013857 1.092559 0.000000 11 C 2.527878 2.564332 2.950096 1.517786 2.150088 12 H 2.822529 2.464416 3.451875 2.151513 2.468959 13 H 2.739599 2.700034 2.774176 2.158531 3.059556 14 H 3.471423 3.624955 3.864980 2.157578 2.502721 15 C 2.505758 2.713922 2.685292 3.911394 4.154612 16 H 2.806517 3.167955 2.543206 4.215651 4.655401 17 H 2.697085 2.451920 2.923843 4.167533 4.470896 18 H 3.449825 3.669940 3.717227 4.732528 4.783922 19 O 2.347033 2.486487 3.306330 2.977098 2.594509 20 O 3.550472 3.717347 4.406150 4.177993 3.658219 21 O 2.338222 3.242539 2.384354 1.428482 2.049027 22 O 3.600629 4.414229 3.795102 2.311282 2.428977 23 H 4.083906 4.815189 4.109485 2.802720 3.145481 11 12 13 14 15 11 C 0.000000 12 H 1.089818 0.000000 13 H 1.091308 1.771005 0.000000 14 H 1.088926 1.760781 1.775090 0.000000 15 C 5.001039 5.072719 5.140912 5.953925 0.000000 16 H 5.293222 5.534475 5.248811 6.236370 1.089595 17 H 4.980709 4.864079 5.047567 6.011480 1.089950 18 H 5.910066 5.933402 6.148273 6.816372 1.088190 19 O 4.053121 3.892265 4.684204 4.807023 2.425661 20 O 5.316256 5.133127 5.974534 6.006151 2.830873 21 O 2.435038 3.371064 2.728898 2.691983 4.425479 22 O 2.938026 3.863346 3.439924 2.637884 5.678932 23 H 3.012636 4.027166 3.290702 2.543310 6.293313 16 17 18 19 20 16 H 0.000000 17 H 1.770117 0.000000 18 H 1.768411 1.771863 0.000000 19 O 3.377630 2.675217 2.674850 0.000000 20 O 3.827086 3.192185 2.544615 1.296069 0.000000 21 O 4.436019 4.919051 5.213591 3.937218 4.981316 22 O 5.768620 6.199288 6.364562 4.771388 5.711316 23 H 6.288983 6.744307 7.063871 5.543193 6.559615 21 22 23 21 O 0.000000 22 O 1.423202 0.000000 23 H 1.872154 0.961958 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 0.272271 -1.795798 -0.518498 2 6 0 1.011298 -1.547032 0.239663 3 1 0 0.658586 -1.940591 1.191682 4 1 0 1.955320 -2.024414 -0.014673 5 6 0 1.208153 -0.047015 0.356658 6 6 0 -0.056428 0.737587 0.696487 7 1 0 0.179727 1.799642 0.614748 8 1 0 -0.307360 0.553459 1.743308 9 6 0 -1.290250 0.447624 -0.151523 10 1 0 -0.997180 0.160414 -1.164097 11 6 0 -2.243499 1.627450 -0.206301 12 1 0 -1.776978 2.462231 -0.728989 13 1 0 -2.509527 1.952831 0.800828 14 1 0 -3.151964 1.362455 -0.745030 15 6 0 2.332059 0.303156 1.317152 16 1 0 2.091399 -0.071889 2.311456 17 1 0 2.472494 1.382363 1.376989 18 1 0 3.262941 -0.155322 0.989410 19 8 0 1.569532 0.490269 -0.977923 20 8 0 2.642223 -0.040199 -1.475651 21 8 0 -1.897542 -0.685950 0.470385 22 8 0 -2.844327 -1.239233 -0.436797 23 1 0 -3.676808 -1.015103 -0.010061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1240057 0.7470474 0.7118140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.9046644988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.8891279275 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.016707 0.000955 0.001071 Ang= -1.92 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) = -537.185787996 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 -0.000047610 0.000033434 -0.000051821 2 6 -0.000012700 0.000068082 0.000079250 3 1 -0.000007412 0.000027400 -0.000009055 4 1 0.000022852 0.000035936 -0.000026267 5 6 0.000140824 0.000087961 -0.000018285 6 6 -0.000000067 0.000083619 0.000103299 7 1 0.000079186 -0.000005109 0.000007995 8 1 -0.000016311 -0.000029359 -0.000034787 9 6 0.000305677 0.000142867 -0.000040138 10 1 -0.000081950 -0.000009973 0.000065378 11 6 0.000085301 -0.000086174 0.000131477 12 1 -0.000014164 -0.000006380 -0.000039896 13 1 0.000006066 -0.000029881 -0.000015737 14 1 -0.000040962 0.000052897 -0.000078458 15 6 -0.000052616 -0.000037292 0.000124084 16 1 -0.000016889 -0.000014768 0.000006890 17 1 -0.000029228 0.000004336 -0.000012259 18 1 -0.000063608 0.000007026 -0.000031483 19 8 -0.000714582 0.000312126 0.000234561 20 8 0.000628566 -0.000409929 -0.000340951 21 8 0.000105672 -0.000050264 -0.000037403 22 8 -0.000104800 -0.000097539 -0.000013739 23 1 -0.000171245 -0.000079015 -0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714582 RMS 0.000156363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819686 RMS 0.000110203 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= -2.45D-05 DEPred=-2.52D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 8.4853D-01 1.8524D-01 Trust test= 9.72D-01 RLast= 6.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00276 0.00302 0.00372 0.00391 0.00413 Eigenvalues --- 0.00507 0.00553 0.01127 0.03256 0.03828 Eigenvalues --- 0.04219 0.04733 0.05070 0.05558 0.05590 Eigenvalues --- 0.05601 0.05675 0.05752 0.05786 0.06308 Eigenvalues --- 0.07406 0.07927 0.08988 0.12692 0.15055 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16090 0.16131 0.16227 Eigenvalues --- 0.17016 0.17281 0.19748 0.22522 0.24795 Eigenvalues --- 0.25737 0.29020 0.29548 0.29678 0.30216 Eigenvalues --- 0.30825 0.33006 0.33959 0.34011 0.34025 Eigenvalues --- 0.34083 0.34118 0.34160 0.34211 0.34232 Eigenvalues --- 0.34337 0.34388 0.34636 0.35179 0.37744 Eigenvalues --- 0.41122 0.51056 0.58381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.60835984D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80562 0.13832 0.05607 Iteration 1 RMS(Cart)= 0.00414052 RMS(Int)= 0.00002922 Iteration 2 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 0.00006 -0.00019 0.00043 0.00024 2.05549 R2 2.05766 -0.00001 -0.00017 0.00029 0.00011 2.05777 R3 2.05603 0.00001 -0.00022 0.00042 0.00020 2.05624 R4 2.86746 -0.00016 -0.00031 0.00003 -0.00028 2.86718 R5 2.88469 -0.00018 -0.00022 -0.00008 -0.00030 2.88439 R6 2.87110 -0.00008 -0.00033 0.00022 -0.00011 2.87099 R7 2.80316 0.00004 0.00018 -0.00016 0.00003 2.80318 R8 2.06181 0.00001 -0.00020 0.00039 0.00019 2.06200 R9 2.06379 -0.00003 -0.00019 0.00030 0.00011 2.06390 R10 2.88177 -0.00002 -0.00005 -0.00005 -0.00010 2.88166 R11 2.06464 -0.00008 -0.00023 0.00020 -0.00003 2.06461 R12 2.86820 -0.00008 -0.00035 0.00028 -0.00007 2.86813 R13 2.69944 0.00022 -0.00014 0.00077 0.00064 2.70008 R14 2.05946 0.00001 -0.00020 0.00038 0.00018 2.05964 R15 2.06227 -0.00003 -0.00023 0.00035 0.00012 2.06239 R16 2.05777 0.00006 -0.00026 0.00059 0.00033 2.05811 R17 2.05904 0.00001 -0.00019 0.00039 0.00019 2.05923 R18 2.05971 0.00000 -0.00021 0.00038 0.00017 2.05988 R19 2.05638 -0.00005 -0.00022 0.00030 0.00008 2.05646 R20 2.44922 0.00082 -0.00040 0.00195 0.00155 2.45077 R21 2.68946 0.00027 0.00037 0.00021 0.00058 2.69004 R22 1.81784 0.00013 -0.00048 0.00108 0.00060 1.81844 A1 1.88253 0.00003 0.00002 0.00016 0.00018 1.88271 A2 1.90315 0.00004 0.00009 0.00005 0.00014 1.90329 A3 1.94767 -0.00006 0.00015 -0.00068 -0.00053 1.94714 A4 1.90377 0.00004 -0.00007 0.00048 0.00040 1.90417 A5 1.90912 -0.00001 -0.00008 0.00014 0.00006 1.90918 A6 1.91687 -0.00004 -0.00010 -0.00012 -0.00022 1.91664 A7 2.00181 -0.00006 -0.00018 -0.00013 -0.00032 2.00149 A8 1.95255 0.00004 0.00006 -0.00006 0.00000 1.95255 A9 1.89684 -0.00009 -0.00011 -0.00038 -0.00048 1.89635 A10 1.93223 -0.00003 -0.00007 0.00000 -0.00008 1.93215 A11 1.78845 0.00004 0.00012 -0.00001 0.00011 1.78856 A12 1.88082 0.00010 0.00021 0.00064 0.00085 1.88167 A13 1.88004 0.00004 0.00001 -0.00008 -0.00007 1.87996 A14 1.89344 0.00007 0.00003 0.00000 0.00003 1.89347 A15 2.03614 -0.00025 -0.00002 -0.00078 -0.00080 2.03533 A16 1.86049 -0.00002 -0.00008 0.00052 0.00044 1.86093 A17 1.89500 0.00013 0.00030 0.00009 0.00039 1.89539 A18 1.89132 0.00005 -0.00024 0.00036 0.00012 1.89144 A19 1.92658 0.00005 -0.00017 0.00069 0.00052 1.92711 A20 1.96104 -0.00005 0.00019 -0.00064 -0.00045 1.96059 A21 1.82632 0.00001 0.00028 -0.00033 -0.00005 1.82628 A22 1.91704 0.00000 -0.00004 0.00008 0.00004 1.91708 A23 1.88485 -0.00005 -0.00037 0.00044 0.00006 1.88492 A24 1.94503 0.00005 0.00010 -0.00021 -0.00011 1.94492 A25 1.92184 -0.00001 -0.00002 -0.00017 -0.00019 1.92166 A26 1.93003 -0.00003 -0.00024 0.00046 0.00022 1.93026 A27 1.93120 0.00008 -0.00008 0.00042 0.00034 1.93155 A28 1.89503 0.00002 0.00001 0.00017 0.00018 1.89521 A29 1.88205 -0.00006 0.00028 -0.00096 -0.00068 1.88137 A30 1.90261 -0.00001 0.00006 0.00004 0.00010 1.90271 A31 1.91153 -0.00001 -0.00009 0.00014 0.00005 1.91158 A32 1.93716 -0.00003 -0.00009 0.00001 -0.00009 1.93708 A33 1.92335 -0.00006 0.00010 -0.00062 -0.00052 1.92283 A34 1.89565 0.00002 -0.00001 0.00021 0.00020 1.89586 A35 1.89522 0.00004 0.00002 0.00019 0.00021 1.89543 A36 1.90021 0.00004 0.00007 0.00009 0.00015 1.90036 A37 1.98111 -0.00002 0.00056 -0.00144 -0.00087 1.98023 A38 1.89000 0.00041 0.00003 0.00100 0.00102 1.89102 A39 1.77457 0.00023 0.00008 0.00065 0.00073 1.77529 D1 1.01752 0.00000 -0.00077 0.00147 0.00070 1.01822 D2 -3.04635 -0.00005 -0.00097 0.00130 0.00032 -3.04603 D3 -0.97175 0.00005 -0.00075 0.00181 0.00106 -0.97069 D4 -1.06415 0.00001 -0.00084 0.00161 0.00077 -1.06338 D5 1.15516 -0.00004 -0.00104 0.00143 0.00039 1.15556 D6 -3.05342 0.00005 -0.00081 0.00194 0.00113 -3.05229 D7 3.13017 -0.00001 -0.00063 0.00101 0.00037 3.13054 D8 -0.93371 -0.00006 -0.00083 0.00083 0.00000 -0.93371 D9 1.14089 0.00003 -0.00061 0.00134 0.00073 1.14163 D10 -3.00531 0.00003 -0.00072 0.00105 0.00034 -3.00498 D11 1.27031 0.00000 -0.00065 0.00049 -0.00016 1.27015 D12 -0.87045 0.00006 -0.00033 0.00057 0.00023 -0.87022 D13 1.04822 0.00004 -0.00059 0.00126 0.00067 1.04889 D14 -0.95934 0.00001 -0.00052 0.00069 0.00017 -0.95917 D15 -3.10010 0.00007 -0.00021 0.00077 0.00056 -3.09954 D16 -0.95342 -0.00008 -0.00086 0.00053 -0.00033 -0.95375 D17 -2.96098 -0.00011 -0.00079 -0.00004 -0.00083 -2.96181 D18 1.18144 -0.00005 -0.00048 0.00004 -0.00043 1.18101 D19 -1.06594 0.00002 -0.00058 0.00220 0.00162 -1.06432 D20 3.12429 0.00002 -0.00045 0.00185 0.00139 3.12568 D21 1.01789 0.00002 -0.00054 0.00214 0.00160 1.01949 D22 1.19035 -0.00004 -0.00083 0.00196 0.00113 1.19148 D23 -0.90261 -0.00005 -0.00071 0.00161 0.00090 -0.90171 D24 -3.00900 -0.00004 -0.00080 0.00191 0.00111 -3.00789 D25 3.13319 0.00004 -0.00062 0.00229 0.00167 3.13486 D26 1.04023 0.00003 -0.00049 0.00194 0.00145 1.04167 D27 -1.06617 0.00004 -0.00058 0.00223 0.00165 -1.06452 D28 -1.02005 0.00002 0.00230 0.01066 0.01296 -1.00709 D29 3.13791 0.00011 0.00250 0.01099 0.01349 -3.13178 D30 1.09908 0.00008 0.00244 0.01074 0.01318 1.11226 D31 -0.53662 -0.00002 -0.00084 -0.00024 -0.00109 -0.53771 D32 -2.68300 -0.00001 -0.00080 -0.00040 -0.00121 -2.68421 D33 1.48721 -0.00004 -0.00121 0.00041 -0.00080 1.48642 D34 1.59042 -0.00004 -0.00061 -0.00083 -0.00144 1.58898 D35 -0.55596 -0.00003 -0.00057 -0.00099 -0.00156 -0.55752 D36 -2.66893 -0.00007 -0.00097 -0.00018 -0.00115 -2.67008 D37 -2.67848 0.00003 -0.00067 0.00002 -0.00065 -2.67913 D38 1.45833 0.00003 -0.00063 -0.00014 -0.00077 1.45756 D39 -0.65465 0.00000 -0.00103 0.00068 -0.00036 -0.65501 D40 1.14827 0.00001 0.00023 -0.00172 -0.00149 1.14678 D41 -0.94605 0.00000 0.00039 -0.00212 -0.00174 -0.94778 D42 -3.05597 -0.00002 0.00052 -0.00276 -0.00224 -3.05821 D43 -1.00346 -0.00001 0.00034 -0.00222 -0.00188 -1.00534 D44 -3.09778 -0.00002 0.00050 -0.00262 -0.00213 -3.09991 D45 1.07548 -0.00005 0.00063 -0.00326 -0.00263 1.07285 D46 -3.09154 0.00002 0.00077 -0.00269 -0.00192 -3.09346 D47 1.09732 0.00001 0.00093 -0.00309 -0.00216 1.09516 D48 -1.01261 -0.00001 0.00106 -0.00373 -0.00266 -1.01527 D49 -2.87960 -0.00004 0.00050 -0.00222 -0.00172 -2.88132 D50 -0.82699 0.00000 0.00028 -0.00140 -0.00112 -0.82811 D51 1.28006 -0.00001 0.00004 -0.00114 -0.00110 1.27897 D52 -1.91371 -0.00011 -0.00559 -0.00982 -0.01541 -1.92913 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.023963 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-4.249555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.285226 -1.808520 -0.459815 2 6 0 1.027934 -1.534221 0.286023 3 1 0 0.684163 -1.902849 1.251268 4 1 0 1.973399 -2.012518 0.038394 5 6 0 1.215868 -0.030430 0.359041 6 6 0 -0.051331 0.755008 0.686229 7 1 0 0.176960 1.815932 0.572395 8 1 0 -0.293323 0.598760 1.739727 9 6 0 -1.288838 0.432006 -0.144194 10 1 0 -1.001345 0.118996 -1.150685 11 6 0 -2.251489 1.602684 -0.224060 12 1 0 -1.794503 2.426770 -0.771744 13 1 0 -2.514090 1.952684 0.775755 14 1 0 -3.161188 1.317129 -0.750417 15 6 0 2.344246 0.353880 1.300969 16 1 0 2.113897 0.004231 2.307015 17 1 0 2.477121 1.435396 1.330205 18 1 0 3.275817 -0.106808 0.978187 19 8 0 1.563212 0.470510 -0.993302 20 8 0 2.627534 -0.079460 -1.489969 21 8 0 -1.882865 -0.688554 0.513835 22 8 0 -2.833946 -1.274036 -0.368792 23 1 0 -3.664173 -1.056685 0.066479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087718 0.000000 3 H 1.759504 1.088928 0.000000 4 H 1.771935 1.088114 1.773476 0.000000 5 C 2.167539 1.517246 2.141198 2.146005 0.000000 6 C 2.828138 2.562332 2.815035 3.489759 1.526355 7 H 3.770124 3.468384 3.814113 4.262555 2.129297 8 H 3.311752 2.899755 2.729856 3.853742 2.140054 9 C 2.756311 3.068968 3.360296 4.080591 2.596275 10 H 2.418240 2.985838 3.563449 3.847903 2.686565 11 C 4.257561 4.566725 4.804520 5.566709 3.876808 12 H 4.728663 4.977395 5.383489 5.878833 4.047078 13 H 4.848656 4.994424 5.031905 6.033579 4.244877 14 H 4.661749 5.172344 5.400160 6.170312 4.712264 15 C 3.466396 2.515495 2.801994 2.707667 1.519263 16 H 3.779610 2.762346 2.606855 3.038693 2.145287 17 H 4.304831 3.465412 3.790093 3.716264 2.163924 18 H 3.729250 2.751286 3.164965 2.492234 2.152339 19 O 2.666803 2.437650 3.382847 2.719941 1.483381 20 O 3.088248 2.798070 3.823064 2.549608 2.326810 21 O 2.627344 3.039704 2.933931 4.104837 3.171629 22 O 3.165943 3.925634 3.923913 4.880750 4.298522 23 H 4.054626 4.721452 4.585601 5.718095 4.995357 6 7 8 9 10 6 C 0.000000 7 H 1.091163 0.000000 8 H 1.092168 1.750811 0.000000 9 C 1.524911 2.139465 2.137291 0.000000 10 H 2.163629 2.690167 3.014291 1.092544 0.000000 11 C 2.527425 2.564601 2.949363 1.517750 2.150076 12 H 2.821192 2.463026 3.450022 2.151418 2.469517 13 H 2.740004 2.702185 2.773835 2.158706 3.059736 14 H 3.471476 3.625171 3.865427 2.157926 2.502131 15 C 2.505513 2.713954 2.685003 3.910741 4.154366 16 H 2.806924 3.169052 2.543616 4.215450 4.655490 17 H 2.696424 2.451495 2.922846 4.166904 4.470733 18 H 3.449330 3.669402 3.717059 4.731398 4.783011 19 O 2.347022 2.486616 3.306451 2.976013 2.593315 20 O 3.550844 3.721716 4.407077 4.172611 3.650104 21 O 2.338398 3.243263 2.384666 1.428819 2.049352 22 O 3.601810 4.415800 3.795785 2.312658 2.431116 23 H 4.088881 4.823088 4.111312 2.811192 3.155055 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.091371 1.771247 0.000000 14 H 1.089103 1.760564 1.775350 0.000000 15 C 5.000601 5.071711 5.141541 5.953641 0.000000 16 H 5.293202 5.533809 5.249713 6.236835 1.089698 17 H 4.980309 4.862899 5.048484 6.011115 1.090040 18 H 5.909219 5.932067 6.148618 6.815475 1.088231 19 O 4.052838 3.892337 4.685167 4.805800 2.426375 20 O 5.313850 5.133366 5.974899 6.000559 2.838551 21 O 2.435189 3.371315 2.728220 2.693550 4.424332 22 O 2.938660 3.865071 3.438607 2.639481 5.679075 23 H 3.025283 4.041378 3.298798 2.560334 6.294025 16 17 18 19 20 16 H 0.000000 17 H 1.770401 0.000000 18 H 1.768663 1.772068 0.000000 19 O 3.378277 2.676737 2.674524 0.000000 20 O 3.832481 3.204808 2.552021 1.296892 0.000000 21 O 4.435036 4.918038 5.212105 3.935776 4.972919 22 O 5.768454 6.199601 6.364431 4.771630 5.701914 23 H 6.287418 6.747071 7.063776 5.548064 6.554623 21 22 23 21 O 0.000000 22 O 1.423509 0.000000 23 H 1.873154 0.962278 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 0.273743 -1.795945 -0.505980 2 6 0 1.012193 -1.542317 0.251314 3 1 0 0.658509 -1.929240 1.205757 4 1 0 1.956620 -2.021219 0.000905 5 6 0 1.208828 -0.041647 0.357894 6 6 0 -0.056050 0.744666 0.691892 7 1 0 0.179685 1.806305 0.602524 8 1 0 -0.307348 0.567545 1.739894 9 6 0 -1.288904 0.447290 -0.154862 10 1 0 -0.995378 0.153978 -1.165537 11 6 0 -2.243642 1.625488 -0.217212 12 1 0 -1.777246 2.458140 -0.743592 13 1 0 -2.511996 1.955765 0.787773 14 1 0 -3.150885 1.356991 -0.756623 15 6 0 2.332053 0.315340 1.316583 16 1 0 2.091579 -0.054197 2.313105 17 1 0 2.471371 1.395122 1.369944 18 1 0 3.263291 -0.144268 0.991308 19 8 0 1.569972 0.485781 -0.980694 20 8 0 2.634782 -0.060224 -1.480680 21 8 0 -1.895041 -0.683245 0.474435 22 8 0 -2.842692 -1.243742 -0.427883 23 1 0 -3.674986 -1.030451 0.005445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1205978 0.7477014 0.7126661 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.9285248834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.9129907925 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004029 -0.000227 -0.000106 Ang= 0.46 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) = -537.185789770 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 0.000038233 0.000001459 0.000022121 2 6 0.000001361 -0.000072055 0.000107086 3 1 0.000004573 0.000035139 -0.000056191 4 1 -0.000107031 0.000033583 0.000023305 5 6 -0.000025443 -0.000047881 -0.000078774 6 6 0.000013442 0.000006933 0.000054911 7 1 0.000001798 -0.000061520 0.000017693 8 1 -0.000003992 0.000010662 -0.000075869 9 6 -0.000135887 0.000106711 0.000012087 10 1 -0.000039086 -0.000006723 0.000065760 11 6 -0.000059508 -0.000027634 -0.000059028 12 1 -0.000004036 -0.000023087 0.000022485 13 1 0.000036242 -0.000046853 -0.000059257 14 1 0.000051761 -0.000000887 0.000045958 15 6 0.000020694 0.000048196 -0.000024308 16 1 0.000010682 0.000009845 -0.000066094 17 1 -0.000009925 -0.000057607 0.000006571 18 1 -0.000026864 0.000007665 0.000004883 19 8 0.000012746 -0.000029808 0.000130633 20 8 0.000094387 0.000071948 -0.000088559 21 8 0.000069034 -0.000018704 0.000089658 22 8 -0.000179622 0.000049322 -0.000029132 23 1 0.000236439 0.000011296 -0.000065939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236439 RMS 0.000063290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280804 RMS 0.000057701 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= -1.77D-06 DEPred=-4.25D-06 R= 4.17D-01 Trust test= 4.17D-01 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00276 0.00337 0.00354 0.00393 0.00413 Eigenvalues --- 0.00524 0.00646 0.01117 0.03262 0.03792 Eigenvalues --- 0.04212 0.04722 0.05234 0.05561 0.05593 Eigenvalues --- 0.05602 0.05673 0.05753 0.05783 0.06313 Eigenvalues --- 0.07469 0.08039 0.08993 0.12716 0.15293 Eigenvalues --- 0.15913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16019 0.16055 0.16122 0.16514 Eigenvalues --- 0.17156 0.17407 0.19996 0.23628 0.24647 Eigenvalues --- 0.27603 0.29076 0.29554 0.29689 0.30410 Eigenvalues --- 0.31223 0.33063 0.33921 0.33972 0.34033 Eigenvalues --- 0.34070 0.34130 0.34165 0.34213 0.34227 Eigenvalues --- 0.34340 0.34498 0.34651 0.36015 0.37505 Eigenvalues --- 0.40892 0.48955 0.55728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.57556775D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66165 0.30768 0.02996 0.00071 Iteration 1 RMS(Cart)= 0.00200084 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 -0.00004 -0.00010 0.00004 -0.00006 2.05543 R2 2.05777 -0.00006 -0.00006 -0.00006 -0.00012 2.05766 R3 2.05624 -0.00011 -0.00010 -0.00010 -0.00020 2.05604 R4 2.86718 0.00001 0.00007 -0.00012 -0.00005 2.86713 R5 2.88439 0.00001 0.00007 -0.00008 0.00000 2.88439 R6 2.87099 -0.00005 0.00002 -0.00017 -0.00015 2.87084 R7 2.80318 0.00000 0.00000 0.00004 0.00004 2.80323 R8 2.06200 -0.00006 -0.00009 -0.00001 -0.00010 2.06190 R9 2.06390 -0.00007 -0.00006 -0.00008 -0.00014 2.06376 R10 2.88166 0.00000 0.00003 -0.00002 0.00001 2.88168 R11 2.06461 -0.00007 -0.00001 -0.00015 -0.00016 2.06445 R12 2.86813 -0.00009 0.00000 -0.00022 -0.00022 2.86791 R13 2.70008 -0.00009 -0.00024 0.00022 -0.00002 2.70005 R14 2.05964 -0.00003 -0.00009 0.00004 -0.00005 2.05959 R15 2.06239 -0.00008 -0.00007 -0.00008 -0.00015 2.06224 R16 2.05811 -0.00006 -0.00014 0.00006 -0.00009 2.05802 R17 2.05923 -0.00007 -0.00009 -0.00002 -0.00011 2.05912 R18 2.05988 -0.00006 -0.00008 -0.00002 -0.00010 2.05978 R19 2.05646 -0.00003 -0.00005 -0.00001 -0.00006 2.05639 R20 2.45077 0.00008 -0.00060 0.00092 0.00032 2.45109 R21 2.69004 -0.00001 -0.00020 0.00035 0.00015 2.69019 R22 1.81844 -0.00023 -0.00027 0.00004 -0.00023 1.81822 A1 1.88271 0.00000 -0.00006 0.00006 -0.00001 1.88270 A2 1.90329 -0.00002 -0.00005 0.00001 -0.00004 1.90325 A3 1.94714 0.00001 0.00020 -0.00024 -0.00003 1.94710 A4 1.90417 0.00000 -0.00015 0.00024 0.00009 1.90426 A5 1.90918 -0.00003 -0.00003 -0.00007 -0.00010 1.90908 A6 1.91664 0.00003 0.00008 0.00001 0.00008 1.91673 A7 2.00149 -0.00007 0.00004 -0.00038 -0.00034 2.00115 A8 1.95255 0.00001 0.00001 -0.00004 -0.00003 1.95252 A9 1.89635 0.00010 0.00015 0.00048 0.00063 1.89699 A10 1.93215 0.00005 0.00002 -0.00013 -0.00011 1.93204 A11 1.78856 0.00000 -0.00002 0.00010 0.00008 1.78864 A12 1.88167 -0.00008 -0.00023 0.00003 -0.00020 1.88147 A13 1.87996 -0.00001 0.00005 -0.00006 -0.00001 1.87995 A14 1.89347 0.00001 -0.00003 0.00003 0.00000 1.89347 A15 2.03533 0.00001 0.00024 -0.00031 -0.00007 2.03526 A16 1.86093 0.00000 -0.00016 0.00019 0.00003 1.86096 A17 1.89539 0.00001 -0.00007 0.00030 0.00023 1.89562 A18 1.89144 -0.00002 -0.00008 -0.00010 -0.00018 1.89126 A19 1.92711 -0.00001 -0.00020 0.00027 0.00007 1.92718 A20 1.96059 0.00008 0.00020 0.00015 0.00034 1.96093 A21 1.82628 -0.00003 0.00004 0.00003 0.00007 1.82634 A22 1.91708 -0.00003 -0.00003 -0.00008 -0.00010 1.91698 A23 1.88492 -0.00001 -0.00009 -0.00033 -0.00043 1.88449 A24 1.94492 -0.00001 0.00008 -0.00005 0.00003 1.94495 A25 1.92166 0.00000 0.00007 -0.00006 0.00001 1.92167 A26 1.93026 -0.00004 -0.00011 -0.00010 -0.00021 1.93005 A27 1.93155 -0.00001 -0.00012 0.00016 0.00005 1.93160 A28 1.89521 0.00002 -0.00006 0.00014 0.00007 1.89528 A29 1.88137 0.00002 0.00026 -0.00022 0.00004 1.88141 A30 1.90271 0.00002 -0.00003 0.00007 0.00004 1.90276 A31 1.91158 -0.00001 -0.00003 -0.00004 -0.00007 1.91152 A32 1.93708 0.00001 0.00002 0.00001 0.00003 1.93711 A33 1.92283 -0.00001 0.00020 -0.00030 -0.00011 1.92273 A34 1.89586 0.00000 -0.00007 0.00012 0.00005 1.89590 A35 1.89543 0.00000 -0.00007 0.00009 0.00002 1.89545 A36 1.90036 0.00000 -0.00005 0.00013 0.00008 1.90044 A37 1.98023 0.00025 0.00040 0.00025 0.00065 1.98089 A38 1.89102 -0.00028 -0.00032 -0.00007 -0.00039 1.89063 A39 1.77529 -0.00014 -0.00020 -0.00007 -0.00027 1.77502 D1 1.01822 0.00001 -0.00036 0.00151 0.00115 1.01937 D2 -3.04603 0.00001 -0.00028 0.00096 0.00068 -3.04535 D3 -0.97069 -0.00002 -0.00046 0.00129 0.00083 -0.96987 D4 -1.06338 0.00001 -0.00039 0.00162 0.00124 -1.06214 D5 1.15556 0.00002 -0.00030 0.00108 0.00077 1.15633 D6 -3.05229 -0.00001 -0.00049 0.00141 0.00092 -3.05137 D7 3.13054 0.00001 -0.00023 0.00137 0.00113 3.13168 D8 -0.93371 0.00002 -0.00015 0.00082 0.00067 -0.93304 D9 1.14163 -0.00001 -0.00033 0.00115 0.00081 1.14244 D10 -3.00498 -0.00004 -0.00029 -0.00090 -0.00120 -3.00617 D11 1.27015 -0.00004 -0.00012 -0.00111 -0.00123 1.26892 D12 -0.87022 -0.00003 -0.00017 -0.00077 -0.00094 -0.87116 D13 1.04889 -0.00003 -0.00037 -0.00041 -0.00078 1.04811 D14 -0.95917 -0.00003 -0.00019 -0.00061 -0.00081 -0.95998 D15 -3.09954 -0.00001 -0.00025 -0.00028 -0.00053 -3.10007 D16 -0.95375 0.00004 -0.00010 -0.00044 -0.00055 -0.95430 D17 -2.96181 0.00005 0.00007 -0.00065 -0.00058 -2.96239 D18 1.18101 0.00006 0.00002 -0.00031 -0.00030 1.18071 D19 -1.06432 0.00005 -0.00058 0.00170 0.00111 -1.06320 D20 3.12568 0.00005 -0.00048 0.00156 0.00108 3.12675 D21 1.01949 0.00004 -0.00057 0.00160 0.00103 1.02052 D22 1.19148 -0.00001 -0.00050 0.00104 0.00054 1.19202 D23 -0.90171 -0.00001 -0.00040 0.00090 0.00050 -0.90120 D24 -3.00789 -0.00001 -0.00048 0.00094 0.00046 -3.00744 D25 3.13486 -0.00003 -0.00063 0.00110 0.00047 3.13534 D26 1.04167 -0.00003 -0.00053 0.00097 0.00044 1.04211 D27 -1.06452 -0.00004 -0.00061 0.00101 0.00039 -1.06412 D28 -1.00709 -0.00007 -0.00387 -0.00392 -0.00779 -1.01488 D29 -3.13178 -0.00003 -0.00397 -0.00376 -0.00774 -3.13952 D30 1.11226 -0.00005 -0.00390 -0.00367 -0.00757 1.10469 D31 -0.53771 0.00001 -0.00009 -0.00145 -0.00154 -0.53925 D32 -2.68421 -0.00001 -0.00005 -0.00166 -0.00170 -2.68591 D33 1.48642 -0.00003 -0.00028 -0.00169 -0.00197 1.48445 D34 1.58898 0.00001 0.00009 -0.00151 -0.00142 1.58756 D35 -0.55752 0.00000 0.00014 -0.00172 -0.00158 -0.55910 D36 -2.67008 -0.00002 -0.00009 -0.00176 -0.00185 -2.67193 D37 -2.67913 0.00001 -0.00017 -0.00118 -0.00135 -2.68048 D38 1.45756 -0.00001 -0.00013 -0.00139 -0.00151 1.45604 D39 -0.65501 -0.00002 -0.00036 -0.00142 -0.00178 -0.65678 D40 1.14678 0.00000 0.00054 -0.00061 -0.00007 1.14671 D41 -0.94778 0.00000 0.00064 -0.00068 -0.00003 -0.94782 D42 -3.05821 0.00002 0.00083 -0.00081 0.00002 -3.05819 D43 -1.00534 -0.00002 0.00068 -0.00101 -0.00033 -1.00567 D44 -3.09991 -0.00002 0.00078 -0.00108 -0.00029 -3.10020 D45 1.07285 -0.00001 0.00097 -0.00121 -0.00024 1.07261 D46 -3.09346 0.00001 0.00076 -0.00051 0.00026 -3.09320 D47 1.09516 0.00002 0.00087 -0.00058 0.00029 1.09545 D48 -1.01527 0.00003 0.00106 -0.00071 0.00034 -1.01492 D49 -2.88132 0.00003 0.00067 -0.00091 -0.00024 -2.88156 D50 -0.82811 0.00000 0.00041 -0.00074 -0.00032 -0.82843 D51 1.27897 -0.00004 0.00037 -0.00108 -0.00071 1.27825 D52 -1.92913 0.00006 0.00509 -0.00187 0.00322 -1.92591 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008385 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-1.217120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.284215 -1.809657 -0.458106 2 6 0 1.026799 -1.534826 0.287615 3 1 0 0.682330 -1.901692 1.253212 4 1 0 1.971901 -2.014157 0.041064 5 6 0 1.215723 -0.031087 0.358535 6 6 0 -0.051009 0.755125 0.685666 7 1 0 0.177852 1.815842 0.571558 8 1 0 -0.292980 0.599246 1.739145 9 6 0 -1.288818 0.432293 -0.144382 10 1 0 -1.001816 0.120201 -1.151207 11 6 0 -2.252319 1.602207 -0.222939 12 1 0 -1.796192 2.427069 -0.770121 13 1 0 -2.514626 1.951040 0.777273 14 1 0 -3.162016 1.316413 -0.749073 15 6 0 2.344561 0.353713 1.299584 16 1 0 2.114733 0.004568 2.305859 17 1 0 2.477471 1.435188 1.328180 18 1 0 3.275861 -0.107222 0.976485 19 8 0 1.562864 0.468703 -0.994310 20 8 0 2.631972 -0.075106 -1.487910 21 8 0 -1.881814 -0.689375 0.512662 22 8 0 -2.833213 -1.273834 -0.370426 23 1 0 -3.663190 -1.054743 0.064184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087687 0.000000 3 H 1.759426 1.088865 0.000000 4 H 1.771800 1.088008 1.773399 0.000000 5 C 2.167469 1.517219 2.141056 2.145964 0.000000 6 C 2.828196 2.562029 2.813995 3.489498 1.526353 7 H 3.770379 3.468185 3.813031 4.262502 2.129248 8 H 3.311175 2.898797 2.728013 3.852667 2.139998 9 C 2.756663 3.068919 3.359491 4.080661 2.596223 10 H 2.420457 2.987407 3.564496 3.849673 2.686948 11 C 4.257947 4.566646 4.802967 5.567029 3.877250 12 H 4.730252 4.978423 5.382854 5.880564 4.048212 13 H 4.847939 4.993268 5.028975 6.032720 4.244958 14 H 4.661918 5.172085 5.398551 6.170423 4.712446 15 C 3.466218 2.515384 2.802144 2.707315 1.519184 16 H 3.779115 2.761638 2.606467 3.037260 2.145125 17 H 4.304673 3.465286 3.789843 3.716214 2.163834 18 H 3.729113 2.751522 3.165928 2.492334 2.152168 19 O 2.667092 2.438201 3.383115 2.721011 1.483403 20 O 3.095340 2.803543 3.827698 2.556047 2.327457 21 O 2.624710 3.037346 2.931376 4.102264 3.170463 22 O 3.164356 3.924389 3.922939 4.879192 4.297638 23 H 4.052738 4.719788 4.584175 5.716227 4.993827 6 7 8 9 10 6 C 0.000000 7 H 1.091109 0.000000 8 H 1.092093 1.750728 0.000000 9 C 1.524917 2.139603 2.137111 0.000000 10 H 2.163622 2.689746 3.014310 1.092459 0.000000 11 C 2.527622 2.565657 2.948680 1.517631 2.149832 12 H 2.821414 2.463849 3.449203 2.151304 2.469392 13 H 2.740075 2.703708 2.772770 2.158390 3.059346 14 H 3.471583 3.626047 3.864832 2.157821 2.501819 15 C 2.505351 2.713387 2.685167 3.910583 4.154412 16 H 2.806920 3.168599 2.543991 4.215542 4.655916 17 H 2.696019 2.450637 2.922856 4.166434 4.470121 18 H 3.449099 3.668760 3.717173 4.731143 4.783024 19 O 2.347113 2.486963 3.306505 2.975868 2.593001 20 O 3.551352 3.720187 4.407265 4.175538 3.654576 21 O 2.338452 3.243733 2.385204 1.428807 2.048968 22 O 3.601758 4.415874 3.796249 2.312384 2.430425 23 H 4.087751 4.821959 4.110899 2.809344 3.152868 11 12 13 14 15 11 C 0.000000 12 H 1.089888 0.000000 13 H 1.091290 1.771208 0.000000 14 H 1.089057 1.760533 1.775274 0.000000 15 C 5.000811 5.072309 5.141591 5.953669 0.000000 16 H 5.293242 5.534031 5.249409 6.236797 1.089639 17 H 4.980439 4.863218 5.048825 6.011065 1.089987 18 H 5.909444 5.932873 6.148647 6.815464 1.088197 19 O 4.054067 3.894703 4.686337 4.806583 2.426154 20 O 5.316937 5.136607 5.976938 6.004374 2.834892 21 O 2.435104 3.371214 2.728051 2.693340 4.423746 22 O 2.937823 3.864176 3.437808 2.638346 5.678661 23 H 3.021983 4.037915 3.295820 2.556353 6.293094 16 17 18 19 20 16 H 0.000000 17 H 1.770341 0.000000 18 H 1.768601 1.772045 0.000000 19 O 3.378031 2.676670 2.673964 0.000000 20 O 3.829696 3.199253 2.547326 1.297058 0.000000 21 O 4.435031 4.917540 5.211108 3.934198 4.975328 22 O 5.768794 6.198986 6.363642 4.769817 5.705608 23 H 6.287419 6.745751 7.062614 5.545533 6.557267 21 22 23 21 O 0.000000 22 O 1.423586 0.000000 23 H 1.872946 0.962158 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 0.271857 -1.796374 -0.507278 2 6 0 1.010280 -1.543690 0.250315 3 1 0 0.655859 -1.930422 1.204491 4 1 0 1.954207 -2.023431 0.000088 5 6 0 1.208269 -0.043260 0.357388 6 6 0 -0.055941 0.743535 0.692765 7 1 0 0.180605 1.805068 0.604947 8 1 0 -0.307211 0.565031 1.740461 9 6 0 -1.289205 0.448069 -0.154071 10 1 0 -0.996273 0.157366 -1.165580 11 6 0 -2.244539 1.625804 -0.213058 12 1 0 -1.778834 2.460027 -0.737506 13 1 0 -2.512491 1.953227 0.792880 14 1 0 -3.151870 1.358203 -0.752675 15 6 0 2.332089 0.312317 1.315779 16 1 0 2.092095 -0.058390 2.311917 17 1 0 2.471696 1.391948 1.370360 18 1 0 3.262937 -0.147178 0.989345 19 8 0 1.569269 0.485258 -0.980832 20 8 0 2.638733 -0.054068 -1.478563 21 8 0 -1.894542 -0.684504 0.472296 22 8 0 -2.842668 -1.242188 -0.431387 23 1 0 -3.674628 -1.027702 0.001727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1220467 0.7475615 0.7124281 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.9312953320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.9157598137 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001023 0.000104 0.000026 Ang= -0.12 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) = -537.185790761 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.000043288 -0.000012367 0.000012764 2 6 0.000004844 -0.000011623 -0.000036576 3 1 0.000005796 0.000009281 -0.000027810 4 1 -0.000005822 -0.000000207 -0.000000998 5 6 0.000074518 0.000046502 -0.000023212 6 6 -0.000022726 -0.000000100 -0.000018123 7 1 -0.000018863 -0.000028488 0.000001375 8 1 0.000002263 -0.000000358 -0.000020360 9 6 -0.000068611 0.000040322 -0.000012607 10 1 0.000007437 -0.000001104 0.000013468 11 6 -0.000024504 0.000002887 -0.000025921 12 1 -0.000003611 -0.000009983 0.000017835 13 1 0.000009308 -0.000007997 -0.000017070 14 1 0.000033303 -0.000001780 0.000025632 15 6 0.000024748 0.000003413 0.000019209 16 1 0.000003626 0.000005244 -0.000024844 17 1 -0.000001385 -0.000025609 0.000004641 18 1 -0.000018554 0.000014320 0.000015430 19 8 0.000045656 -0.000064053 0.000020781 20 8 -0.000105740 0.000013310 0.000053314 21 8 -0.000029148 0.000001936 0.000043150 22 8 -0.000060852 0.000027092 0.000011637 23 1 0.000105025 -0.000000636 -0.000031715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105740 RMS 0.000031672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112572 RMS 0.000030020 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= -9.91D-07 DEPred=-1.22D-06 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.5951D-02 Trust test= 8.14D-01 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00275 0.00311 0.00381 0.00411 0.00450 Eigenvalues --- 0.00561 0.00687 0.01125 0.03265 0.03881 Eigenvalues --- 0.04200 0.04758 0.05197 0.05561 0.05602 Eigenvalues --- 0.05603 0.05690 0.05749 0.05785 0.06355 Eigenvalues --- 0.07471 0.08281 0.08992 0.12662 0.15276 Eigenvalues --- 0.15739 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16006 0.16101 0.16164 0.16708 Eigenvalues --- 0.17161 0.17829 0.19893 0.22852 0.25485 Eigenvalues --- 0.27774 0.29097 0.29609 0.29752 0.30554 Eigenvalues --- 0.31941 0.32903 0.33963 0.34025 0.34058 Eigenvalues --- 0.34114 0.34158 0.34169 0.34215 0.34282 Eigenvalues --- 0.34351 0.34578 0.34973 0.35421 0.37550 Eigenvalues --- 0.41768 0.53014 0.53766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.91533622D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60697 0.24408 0.13514 0.01230 0.00150 Iteration 1 RMS(Cart)= 0.00118157 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 -0.00004 -0.00002 -0.00004 -0.00007 2.05536 R2 2.05766 -0.00003 0.00002 -0.00010 -0.00008 2.05758 R3 2.05604 -0.00001 0.00004 -0.00009 -0.00005 2.05598 R4 2.86713 0.00001 0.00005 -0.00003 0.00002 2.86715 R5 2.88439 0.00007 0.00003 0.00011 0.00014 2.88453 R6 2.87084 0.00001 0.00006 -0.00006 0.00001 2.87085 R7 2.80323 -0.00010 -0.00001 -0.00019 -0.00020 2.80302 R8 2.06190 -0.00003 0.00000 -0.00008 -0.00008 2.06182 R9 2.06376 -0.00002 0.00003 -0.00010 -0.00007 2.06369 R10 2.88168 0.00000 0.00001 0.00000 0.00001 2.88168 R11 2.06445 -0.00001 0.00005 -0.00011 -0.00006 2.06439 R12 2.86791 -0.00002 0.00008 -0.00017 -0.00009 2.86782 R13 2.70005 -0.00002 -0.00010 0.00007 -0.00003 2.70003 R14 2.05959 -0.00002 -0.00002 -0.00002 -0.00004 2.05955 R15 2.06224 -0.00002 0.00003 -0.00010 -0.00007 2.06217 R16 2.05802 -0.00004 -0.00003 -0.00005 -0.00008 2.05794 R17 2.05912 -0.00003 0.00000 -0.00007 -0.00007 2.05905 R18 2.05978 -0.00003 0.00000 -0.00007 -0.00007 2.05971 R19 2.05639 -0.00003 0.00000 -0.00006 -0.00006 2.05633 R20 2.45109 -0.00011 -0.00039 0.00038 0.00000 2.45108 R21 2.69019 -0.00003 -0.00014 0.00009 -0.00005 2.69014 R22 1.81822 -0.00010 -0.00003 -0.00013 -0.00016 1.81805 A1 1.88270 -0.00001 -0.00003 0.00004 0.00002 1.88272 A2 1.90325 -0.00002 0.00000 -0.00012 -0.00012 1.90313 A3 1.94710 0.00003 0.00010 0.00000 0.00010 1.94721 A4 1.90426 0.00000 -0.00010 0.00012 0.00002 1.90429 A5 1.90908 0.00000 0.00003 -0.00004 -0.00002 1.90907 A6 1.91673 0.00000 0.00000 -0.00001 -0.00001 1.91672 A7 2.00115 0.00006 0.00016 -0.00001 0.00014 2.00129 A8 1.95252 -0.00002 0.00002 -0.00008 -0.00006 1.95246 A9 1.89699 -0.00004 -0.00018 0.00006 -0.00013 1.89686 A10 1.93204 -0.00003 0.00005 -0.00009 -0.00004 1.93200 A11 1.78864 -0.00001 -0.00004 0.00003 -0.00001 1.78863 A12 1.88147 0.00004 -0.00003 0.00012 0.00010 1.88156 A13 1.87995 -0.00003 0.00002 -0.00014 -0.00012 1.87984 A14 1.89347 -0.00003 -0.00001 0.00003 0.00002 1.89349 A15 2.03526 0.00011 0.00014 0.00015 0.00028 2.03555 A16 1.86096 0.00002 -0.00008 0.00005 -0.00003 1.86093 A17 1.89562 -0.00004 -0.00012 0.00002 -0.00011 1.89551 A18 1.89126 -0.00003 0.00004 -0.00011 -0.00007 1.89119 A19 1.92718 -0.00001 -0.00012 0.00010 -0.00001 1.92717 A20 1.96093 0.00001 -0.00005 0.00015 0.00010 1.96104 A21 1.82634 0.00001 -0.00001 0.00003 0.00003 1.82637 A22 1.91698 0.00000 0.00003 -0.00004 -0.00001 1.91697 A23 1.88449 0.00001 0.00013 -0.00019 -0.00007 1.88442 A24 1.94495 -0.00002 0.00002 -0.00006 -0.00004 1.94491 A25 1.92167 0.00000 0.00002 0.00000 0.00003 1.92170 A26 1.93005 -0.00001 0.00003 -0.00012 -0.00009 1.92996 A27 1.93160 -0.00001 -0.00007 0.00006 -0.00001 1.93159 A28 1.89528 0.00000 -0.00006 0.00006 0.00000 1.89529 A29 1.88141 0.00001 0.00010 -0.00004 0.00006 1.88147 A30 1.90276 0.00001 -0.00003 0.00005 0.00002 1.90277 A31 1.91152 -0.00001 0.00001 -0.00007 -0.00005 1.91146 A32 1.93711 0.00001 0.00000 0.00004 0.00003 1.93714 A33 1.92273 0.00001 0.00013 -0.00011 0.00002 1.92275 A34 1.89590 0.00000 -0.00005 0.00005 0.00000 1.89590 A35 1.89545 0.00000 -0.00004 0.00003 -0.00001 1.89544 A36 1.90044 -0.00001 -0.00005 0.00006 0.00001 1.90045 A37 1.98089 -0.00006 -0.00008 0.00009 0.00001 1.98089 A38 1.89063 -0.00009 0.00001 -0.00029 -0.00028 1.89035 A39 1.77502 -0.00006 0.00002 -0.00025 -0.00023 1.77479 D1 1.01937 0.00001 -0.00061 0.00167 0.00106 1.02043 D2 -3.04535 0.00001 -0.00039 0.00147 0.00108 -3.04427 D3 -0.96987 0.00001 -0.00053 0.00161 0.00108 -0.96879 D4 -1.06214 0.00000 -0.00066 0.00164 0.00098 -1.06116 D5 1.15633 0.00000 -0.00044 0.00144 0.00100 1.15733 D6 -3.05137 0.00000 -0.00058 0.00158 0.00100 -3.05037 D7 3.13168 0.00000 -0.00055 0.00152 0.00097 3.13265 D8 -0.93304 0.00000 -0.00033 0.00132 0.00099 -0.93205 D9 1.14244 0.00001 -0.00047 0.00146 0.00099 1.14343 D10 -3.00617 0.00001 0.00035 -0.00070 -0.00035 -3.00653 D11 1.26892 0.00002 0.00044 -0.00070 -0.00027 1.26865 D12 -0.87116 0.00000 0.00030 -0.00069 -0.00039 -0.87155 D13 1.04811 0.00001 0.00015 -0.00051 -0.00036 1.04775 D14 -0.95998 0.00002 0.00024 -0.00051 -0.00027 -0.96025 D15 -3.10007 0.00000 0.00010 -0.00049 -0.00039 -3.10046 D16 -0.95430 -0.00002 0.00018 -0.00063 -0.00045 -0.95474 D17 -2.96239 -0.00001 0.00027 -0.00063 -0.00036 -2.96275 D18 1.18071 -0.00002 0.00013 -0.00061 -0.00048 1.18023 D19 -1.06320 -0.00003 -0.00070 0.00096 0.00026 -1.06295 D20 3.12675 -0.00002 -0.00064 0.00092 0.00027 3.12703 D21 1.02052 -0.00003 -0.00066 0.00089 0.00022 1.02074 D22 1.19202 0.00002 -0.00043 0.00081 0.00037 1.19239 D23 -0.90120 0.00002 -0.00038 0.00076 0.00038 -0.90082 D24 -3.00744 0.00001 -0.00040 0.00073 0.00034 -3.00710 D25 3.13534 0.00001 -0.00047 0.00086 0.00039 3.13572 D26 1.04211 0.00001 -0.00041 0.00081 0.00040 1.04251 D27 -1.06412 0.00001 -0.00043 0.00078 0.00035 -1.06377 D28 -1.01488 0.00004 0.00134 0.00160 0.00295 -1.01194 D29 -3.13952 0.00000 0.00127 0.00158 0.00285 -3.13667 D30 1.10469 0.00002 0.00124 0.00162 0.00286 1.10755 D31 -0.53925 0.00001 0.00061 0.00053 0.00114 -0.53811 D32 -2.68591 0.00001 0.00069 0.00040 0.00109 -2.68482 D33 1.48445 0.00002 0.00070 0.00037 0.00107 1.48552 D34 1.58756 0.00001 0.00064 0.00046 0.00110 1.58866 D35 -0.55910 0.00001 0.00072 0.00033 0.00105 -0.55804 D36 -2.67193 0.00002 0.00073 0.00030 0.00103 -2.67089 D37 -2.68048 -0.00001 0.00049 0.00048 0.00097 -2.67951 D38 1.45604 -0.00001 0.00058 0.00035 0.00092 1.45697 D39 -0.65678 0.00000 0.00058 0.00032 0.00090 -0.65588 D40 1.14671 -0.00001 0.00026 -0.00030 -0.00003 1.14668 D41 -0.94782 0.00000 0.00030 -0.00029 0.00000 -0.94781 D42 -3.05819 0.00000 0.00036 -0.00031 0.00005 -3.05814 D43 -1.00567 0.00000 0.00043 -0.00051 -0.00008 -1.00575 D44 -3.10020 0.00000 0.00046 -0.00051 -0.00004 -3.10024 D45 1.07261 0.00001 0.00053 -0.00052 0.00000 1.07261 D46 -3.09320 0.00000 0.00024 -0.00020 0.00004 -3.09316 D47 1.09545 0.00000 0.00027 -0.00020 0.00007 1.09553 D48 -1.01492 0.00001 0.00033 -0.00021 0.00012 -1.01481 D49 -2.88156 0.00001 0.00039 -0.00030 0.00009 -2.88148 D50 -0.82843 0.00000 0.00031 -0.00026 0.00005 -0.82838 D51 1.27825 0.00000 0.00044 -0.00047 -0.00003 1.27822 D52 -1.92591 0.00002 0.00087 0.00236 0.00323 -1.92269 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006554 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-3.000077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286207 -1.810228 -0.458899 2 6 0 1.027885 -1.534921 0.287497 3 1 0 0.682796 -1.902025 1.252735 4 1 0 1.973453 -2.013667 0.041732 5 6 0 1.215881 -0.031068 0.358692 6 6 0 -0.051255 0.754515 0.686110 7 1 0 0.177293 1.815308 0.572476 8 1 0 -0.293194 0.598144 1.739484 9 6 0 -1.289089 0.431888 -0.143985 10 1 0 -1.002077 0.119324 -1.150628 11 6 0 -2.252196 1.602025 -0.223123 12 1 0 -1.795759 2.426560 -0.770499 13 1 0 -2.514485 1.951230 0.776923 14 1 0 -3.161878 1.316295 -0.749228 15 6 0 2.344608 0.354162 1.299703 16 1 0 2.115178 0.004408 2.305817 17 1 0 2.476738 1.435686 1.328770 18 1 0 3.276164 -0.105954 0.976287 19 8 0 1.562515 0.468991 -0.994066 20 8 0 2.629925 -0.076666 -1.489293 21 8 0 -1.882600 -0.689348 0.513303 22 8 0 -2.833922 -1.273478 -0.370045 23 1 0 -3.663902 -1.051275 0.062783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087652 0.000000 3 H 1.759375 1.088823 0.000000 4 H 1.771671 1.087979 1.773355 0.000000 5 C 2.167523 1.517229 2.141021 2.145944 0.000000 6 C 2.828927 2.562215 2.813734 3.489627 1.526426 7 H 3.770955 3.468248 3.812722 4.262502 2.129195 8 H 3.311925 2.898875 2.727696 3.852481 2.140047 9 C 2.758227 3.069672 3.359511 4.081595 2.596516 10 H 2.421019 2.987553 3.563819 3.850345 2.687007 11 C 4.259407 4.567285 4.803197 5.567719 3.877249 12 H 4.730966 4.978518 5.382690 5.880671 4.047837 13 H 4.849711 4.994114 5.029571 6.033449 4.245004 14 H 4.663553 5.172847 5.398793 6.171377 4.712500 15 C 3.466162 2.515344 2.802535 2.706818 1.519187 16 H 3.779113 2.761404 2.606758 3.036247 2.145062 17 H 4.304664 3.465245 3.790029 3.715884 2.163834 18 H 3.728827 2.751570 3.166678 2.491951 2.152161 19 O 2.666496 2.438010 3.382859 2.721275 1.483296 20 O 3.091918 2.801789 3.826482 2.554793 2.327369 21 O 2.627789 3.039228 2.932338 4.104309 3.171408 22 O 3.167207 3.926101 3.923748 4.881424 4.298319 23 H 4.056048 4.721999 4.586235 5.718953 4.994064 6 7 8 9 10 6 C 0.000000 7 H 1.091068 0.000000 8 H 1.092055 1.750644 0.000000 9 C 1.524920 2.139496 2.137033 0.000000 10 H 2.163593 2.690049 3.014056 1.092429 0.000000 11 C 2.527671 2.565324 2.949118 1.517583 2.149760 12 H 2.821478 2.463766 3.449757 2.151266 2.469365 13 H 2.740051 2.702951 2.773356 2.158255 3.059201 14 H 3.471566 3.625739 3.865072 2.157738 2.501720 15 C 2.505382 2.713127 2.685318 3.910759 4.154464 16 H 2.807052 3.168474 2.544309 4.215840 4.655910 17 H 2.695877 2.450212 2.922787 4.166302 4.470165 18 H 3.449105 3.668421 3.717330 4.731366 4.783081 19 O 2.347076 2.487059 3.306453 2.975846 2.593051 20 O 3.551332 3.721002 4.407379 4.174584 3.653018 21 O 2.338467 3.243449 2.384821 1.428794 2.048886 22 O 3.601591 4.415468 3.795838 2.312117 2.429992 23 H 4.086641 4.819945 4.110181 2.807537 3.150870 11 12 13 14 15 11 C 0.000000 12 H 1.089868 0.000000 13 H 1.091252 1.771163 0.000000 14 H 1.089014 1.760518 1.775218 0.000000 15 C 5.000677 5.071805 5.141470 5.953588 0.000000 16 H 5.293569 5.534073 5.249897 6.237120 1.089601 17 H 4.979845 4.862405 5.048032 6.010517 1.089952 18 H 5.909192 5.932056 6.148445 6.815320 1.088165 19 O 4.053411 3.893592 4.685655 4.806013 2.426156 20 O 5.315665 5.135122 5.976040 6.002751 2.836462 21 O 2.435018 3.371137 2.727898 2.693165 4.424549 22 O 2.937432 3.863732 3.437487 2.637851 5.679300 23 H 3.019049 4.034805 3.293356 2.552798 6.293443 16 17 18 19 20 16 H 0.000000 17 H 1.770283 0.000000 18 H 1.768536 1.771999 0.000000 19 O 3.377943 2.676914 2.673845 0.000000 20 O 3.830718 3.201898 2.549033 1.297056 0.000000 21 O 4.435836 4.917782 5.212251 3.934810 4.974802 22 O 5.769473 6.199084 6.364659 4.770142 5.704270 23 H 6.288358 6.745010 7.063473 5.544689 6.555232 21 22 23 21 O 0.000000 22 O 1.423560 0.000000 23 H 1.872698 0.962072 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 0.274444 -1.797138 -0.506783 2 6 0 1.011891 -1.543315 0.251329 3 1 0 0.656882 -1.929635 1.205405 4 1 0 1.956369 -2.022520 0.002287 5 6 0 1.208704 -0.042662 0.357584 6 6 0 -0.056057 0.743540 0.692613 7 1 0 0.180003 1.805114 0.604503 8 1 0 -0.307304 0.565269 1.740315 9 6 0 -1.289268 0.447461 -0.154091 10 1 0 -0.996248 0.155592 -1.165206 11 6 0 -2.244392 1.625230 -0.214541 12 1 0 -1.778494 2.458822 -0.739781 13 1 0 -2.512409 1.953719 0.790990 14 1 0 -3.151645 1.357152 -0.753964 15 6 0 2.332324 0.314230 1.315725 16 1 0 2.092752 -0.056399 2.311953 17 1 0 2.470970 1.393965 1.369988 18 1 0 3.263522 -0.144529 0.989360 19 8 0 1.569157 0.485210 -0.980919 20 8 0 2.637028 -0.056106 -1.479902 21 8 0 -1.894956 -0.684323 0.473330 22 8 0 -2.842879 -1.242487 -0.430229 23 1 0 -3.674858 -1.024670 0.000988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1216342 0.7475117 0.7124917 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.9267117718 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.9111754117 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000424 -0.000066 -0.000052 Ang= 0.05 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) = -537.185790900 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019995 0.000010884 -0.000000921 2 6 0.000002321 -0.000003096 0.000005443 3 1 -0.000002380 -0.000000724 -0.000001060 4 1 -0.000002538 -0.000009636 -0.000001771 5 6 0.000008171 0.000004752 -0.000043760 6 6 -0.000000743 0.000008211 -0.000022603 7 1 -0.000005516 0.000001646 0.000003790 8 1 0.000005631 -0.000003130 0.000005486 9 6 0.000015436 0.000002136 -0.000004270 10 1 0.000012214 -0.000004970 -0.000002163 11 6 -0.000001109 0.000011638 -0.000004963 12 1 -0.000002905 -0.000003114 0.000008658 13 1 -0.000002525 0.000006945 0.000004778 14 1 0.000009521 0.000001961 0.000004262 15 6 0.000003767 0.000009905 -0.000004198 16 1 0.000003169 -0.000001618 0.000000299 17 1 0.000001968 -0.000004371 0.000004231 18 1 0.000003447 -0.000001356 0.000001833 19 8 0.000055177 -0.000031016 -0.000006350 20 8 -0.000080232 0.000036583 0.000058223 21 8 0.000011725 -0.000011811 -0.000018918 22 8 -0.000014546 -0.000001181 0.000028241 23 1 -0.000000057 -0.000018638 -0.000014268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080232 RMS 0.000017803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103200 RMS 0.000018841 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= -1.40D-07 DEPred=-3.00D-07 R= 4.66D-01 Trust test= 4.66D-01 RLast= 7.56D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00280 0.00316 0.00381 0.00411 0.00483 Eigenvalues --- 0.00625 0.00683 0.01132 0.03294 0.03889 Eigenvalues --- 0.04203 0.04768 0.05186 0.05562 0.05598 Eigenvalues --- 0.05622 0.05694 0.05744 0.05792 0.06347 Eigenvalues --- 0.07532 0.08228 0.08991 0.12749 0.15637 Eigenvalues --- 0.15909 0.15995 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16092 0.16129 0.16392 0.16800 Eigenvalues --- 0.17171 0.18261 0.19814 0.24464 0.26435 Eigenvalues --- 0.28096 0.29088 0.29416 0.29714 0.30711 Eigenvalues --- 0.31702 0.33919 0.33955 0.34005 0.34027 Eigenvalues --- 0.34108 0.34152 0.34210 0.34232 0.34302 Eigenvalues --- 0.34372 0.34571 0.35321 0.37467 0.38100 Eigenvalues --- 0.42033 0.51349 0.57130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.70595645D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59124 0.26113 0.09482 0.03785 0.01496 Iteration 1 RMS(Cart)= 0.00059655 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00001 0.00001 -0.00001 0.00000 2.05536 R2 2.05758 0.00000 0.00003 -0.00004 -0.00001 2.05757 R3 2.05598 0.00000 0.00003 -0.00003 0.00000 2.05598 R4 2.86715 0.00001 0.00000 0.00002 0.00003 2.86717 R5 2.88453 -0.00003 -0.00005 0.00003 -0.00002 2.88451 R6 2.87085 0.00001 0.00002 0.00001 0.00003 2.87088 R7 2.80302 -0.00005 0.00008 -0.00021 -0.00013 2.80290 R8 2.06182 0.00000 0.00002 -0.00004 -0.00001 2.06181 R9 2.06369 0.00000 0.00003 -0.00003 0.00000 2.06369 R10 2.88168 -0.00002 0.00000 -0.00004 -0.00003 2.88165 R11 2.06439 0.00001 0.00004 -0.00003 0.00001 2.06440 R12 2.86782 0.00001 0.00006 -0.00005 0.00002 2.86783 R13 2.70003 0.00002 -0.00003 0.00005 0.00002 2.70005 R14 2.05955 -0.00001 0.00000 -0.00002 -0.00002 2.05953 R15 2.06217 0.00001 0.00003 -0.00003 0.00000 2.06217 R16 2.05794 -0.00001 0.00001 -0.00005 -0.00004 2.05790 R17 2.05905 0.00000 0.00002 -0.00003 -0.00001 2.05904 R18 2.05971 0.00000 0.00002 -0.00004 -0.00002 2.05969 R19 2.05633 0.00000 0.00002 -0.00002 0.00000 2.05633 R20 2.45108 -0.00010 -0.00016 0.00000 -0.00016 2.45092 R21 2.69014 0.00001 -0.00004 0.00003 -0.00001 2.69013 R22 1.81805 -0.00001 0.00004 -0.00008 -0.00004 1.81801 A1 1.88272 0.00000 -0.00002 -0.00003 -0.00005 1.88268 A2 1.90313 0.00001 0.00005 -0.00002 0.00003 1.90316 A3 1.94721 -0.00002 0.00000 -0.00006 -0.00006 1.94715 A4 1.90429 0.00000 -0.00005 0.00004 -0.00001 1.90428 A5 1.90907 0.00000 0.00001 -0.00003 -0.00002 1.90905 A6 1.91672 0.00002 0.00000 0.00010 0.00010 1.91682 A7 2.00129 -0.00004 -0.00003 -0.00008 -0.00010 2.00119 A8 1.95246 0.00001 0.00004 0.00002 0.00006 1.95252 A9 1.89686 0.00001 -0.00002 0.00004 0.00002 1.89688 A10 1.93200 0.00003 0.00004 0.00005 0.00008 1.93209 A11 1.78863 0.00000 0.00000 -0.00003 -0.00003 1.78860 A12 1.88156 -0.00002 -0.00003 0.00000 -0.00003 1.88153 A13 1.87984 0.00003 0.00007 0.00005 0.00012 1.87995 A14 1.89349 0.00001 -0.00002 -0.00004 -0.00005 1.89343 A15 2.03555 -0.00007 -0.00008 -0.00001 -0.00009 2.03546 A16 1.86093 -0.00001 -0.00002 0.00002 0.00000 1.86093 A17 1.89551 0.00002 0.00002 0.00002 0.00004 1.89555 A18 1.89119 0.00002 0.00003 -0.00004 -0.00001 1.89119 A19 1.92717 0.00000 -0.00004 -0.00004 -0.00009 1.92708 A20 1.96104 0.00000 -0.00005 0.00003 -0.00002 1.96102 A21 1.82637 -0.00002 -0.00001 -0.00005 -0.00006 1.82631 A22 1.91697 0.00001 0.00001 0.00006 0.00007 1.91704 A23 1.88442 0.00000 0.00005 -0.00005 0.00000 1.88442 A24 1.94491 0.00002 0.00004 0.00004 0.00008 1.94499 A25 1.92170 0.00000 0.00000 0.00001 0.00000 1.92170 A26 1.92996 0.00001 0.00004 -0.00002 0.00002 1.92998 A27 1.93159 0.00000 -0.00002 0.00000 -0.00002 1.93156 A28 1.89529 -0.00001 -0.00002 -0.00001 -0.00004 1.89525 A29 1.88147 0.00000 0.00002 0.00001 0.00003 1.88150 A30 1.90277 0.00000 -0.00002 0.00002 0.00000 1.90277 A31 1.91146 0.00000 0.00002 -0.00003 0.00000 1.91146 A32 1.93714 0.00001 -0.00002 0.00005 0.00003 1.93717 A33 1.92275 0.00000 0.00005 -0.00002 0.00003 1.92278 A34 1.89590 0.00000 -0.00002 0.00000 -0.00002 1.89589 A35 1.89544 0.00000 -0.00001 -0.00002 -0.00003 1.89541 A36 1.90045 0.00000 -0.00002 0.00001 -0.00001 1.90044 A37 1.98089 -0.00005 0.00000 -0.00012 -0.00012 1.98077 A38 1.89035 0.00007 0.00013 -0.00001 0.00012 1.89047 A39 1.77479 0.00003 0.00012 -0.00003 0.00010 1.77488 D1 1.02043 -0.00002 -0.00070 0.00032 -0.00038 1.02005 D2 -3.04427 0.00000 -0.00064 0.00034 -0.00030 -3.04457 D3 -0.96879 -0.00001 -0.00067 0.00038 -0.00029 -0.96908 D4 -1.06116 0.00000 -0.00069 0.00041 -0.00027 -1.06143 D5 1.15733 0.00001 -0.00063 0.00043 -0.00020 1.15713 D6 -3.05037 0.00001 -0.00065 0.00047 -0.00019 -3.05056 D7 3.13265 -0.00001 -0.00064 0.00032 -0.00032 3.13233 D8 -0.93205 0.00000 -0.00058 0.00034 -0.00024 -0.93229 D9 1.14343 0.00000 -0.00060 0.00038 -0.00023 1.14320 D10 -3.00653 0.00001 0.00021 0.00030 0.00051 -3.00602 D11 1.26865 0.00000 0.00021 0.00027 0.00048 1.26913 D12 -0.87155 0.00001 0.00024 0.00036 0.00059 -0.87096 D13 1.04775 0.00000 0.00015 0.00029 0.00044 1.04820 D14 -0.96025 -0.00001 0.00015 0.00026 0.00041 -0.95984 D15 -3.10046 0.00000 0.00018 0.00035 0.00053 -3.09993 D16 -0.95474 0.00001 0.00017 0.00029 0.00046 -0.95428 D17 -2.96275 0.00000 0.00017 0.00026 0.00043 -2.96232 D18 1.18023 0.00001 0.00020 0.00035 0.00054 1.18078 D19 -1.06295 0.00001 -0.00037 0.00041 0.00004 -1.06291 D20 3.12703 0.00001 -0.00035 0.00039 0.00004 3.12707 D21 1.02074 0.00001 -0.00034 0.00036 0.00002 1.02076 D22 1.19239 -0.00001 -0.00035 0.00036 0.00002 1.19241 D23 -0.90082 -0.00001 -0.00032 0.00034 0.00002 -0.90080 D24 -3.00710 -0.00001 -0.00031 0.00031 -0.00001 -3.00711 D25 3.13572 0.00000 -0.00035 0.00035 0.00000 3.13573 D26 1.04251 0.00000 -0.00032 0.00033 0.00000 1.04252 D27 -1.06377 0.00000 -0.00032 0.00030 -0.00002 -1.06379 D28 -1.01194 -0.00002 -0.00048 -0.00002 -0.00050 -1.01244 D29 -3.13667 0.00002 -0.00044 0.00007 -0.00037 -3.13704 D30 1.10755 -0.00001 -0.00046 0.00003 -0.00044 1.10711 D31 -0.53811 -0.00001 -0.00042 0.00006 -0.00036 -0.53847 D32 -2.68482 -0.00001 -0.00037 -0.00002 -0.00038 -2.68520 D33 1.48552 -0.00002 -0.00039 -0.00005 -0.00044 1.48508 D34 1.58866 0.00000 -0.00037 0.00013 -0.00024 1.58842 D35 -0.55804 0.00000 -0.00032 0.00006 -0.00026 -0.55831 D36 -2.67089 -0.00001 -0.00034 0.00002 -0.00031 -2.67121 D37 -2.67951 0.00001 -0.00037 0.00014 -0.00022 -2.67973 D38 1.45697 0.00001 -0.00031 0.00007 -0.00024 1.45672 D39 -0.65588 -0.00001 -0.00033 0.00004 -0.00030 -0.65618 D40 1.14668 0.00000 0.00012 -0.00016 -0.00005 1.14664 D41 -0.94781 0.00000 0.00012 -0.00014 -0.00002 -0.94783 D42 -3.05814 0.00000 0.00013 -0.00015 -0.00002 -3.05817 D43 -1.00575 0.00000 0.00020 -0.00018 0.00002 -1.00572 D44 -3.10024 0.00001 0.00020 -0.00015 0.00005 -3.10019 D45 1.07261 0.00000 0.00021 -0.00017 0.00005 1.07266 D46 -3.09316 -0.00001 0.00010 -0.00018 -0.00008 -3.09324 D47 1.09553 -0.00001 0.00011 -0.00016 -0.00005 1.09547 D48 -1.01481 -0.00001 0.00012 -0.00017 -0.00006 -1.01486 D49 -2.88148 0.00001 0.00013 0.00022 0.00036 -2.88112 D50 -0.82838 -0.00001 0.00010 0.00013 0.00023 -0.82815 D51 1.27822 0.00001 0.00017 0.00020 0.00037 1.27859 D52 -1.92269 -0.00002 -0.00101 -0.00033 -0.00133 -1.92402 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003452 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-7.082958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.285409 -1.809595 -0.459064 2 6 0 1.027320 -1.534715 0.287258 3 1 0 0.682167 -1.901801 1.252475 4 1 0 1.972643 -2.013863 0.041330 5 6 0 1.215859 -0.030925 0.358630 6 6 0 -0.051126 0.754956 0.685865 7 1 0 0.177465 1.815700 0.571925 8 1 0 -0.293008 0.598889 1.739298 9 6 0 -1.288998 0.432100 -0.144054 10 1 0 -1.001963 0.119471 -1.150677 11 6 0 -2.252253 1.602128 -0.223176 12 1 0 -1.795965 2.426680 -0.770626 13 1 0 -2.514495 1.951391 0.776864 14 1 0 -3.161929 1.316241 -0.749167 15 6 0 2.344605 0.353883 1.299816 16 1 0 2.114954 0.004104 2.305864 17 1 0 2.477076 1.435352 1.329023 18 1 0 3.276070 -0.106485 0.976499 19 8 0 1.562820 0.469149 -0.993964 20 8 0 2.630370 -0.076459 -1.488720 21 8 0 -1.882197 -0.689203 0.513424 22 8 0 -2.833237 -1.273989 -0.369784 23 1 0 -3.663302 -1.053102 0.063506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087652 0.000000 3 H 1.759342 1.088819 0.000000 4 H 1.771687 1.087979 1.773347 0.000000 5 C 2.167493 1.517242 2.141019 2.146029 0.000000 6 C 2.828611 2.562133 2.813738 3.489616 1.526415 7 H 3.770591 3.468223 3.812832 4.262598 2.129268 8 H 3.311821 2.898957 2.727895 3.852628 2.139999 9 C 2.757387 3.069156 3.358999 4.081103 2.596419 10 H 2.420113 2.986968 3.563281 3.849710 2.686887 11 C 4.258547 4.566829 4.802695 5.567324 3.877262 12 H 4.730245 4.978223 5.382362 5.880484 4.047978 13 H 4.848917 4.993706 5.029109 6.033130 4.245002 14 H 4.662526 5.172227 5.398095 6.170761 4.712441 15 C 3.466206 2.515416 2.802508 2.707095 1.519202 16 H 3.779097 2.761464 2.606719 3.036538 2.145069 17 H 4.304689 3.465310 3.790007 3.716140 2.163863 18 H 3.729005 2.751685 3.166647 2.492299 2.152194 19 O 2.666565 2.437983 3.382816 2.721237 1.483228 20 O 3.092377 2.801853 3.826424 2.554837 2.327148 21 O 2.626695 3.038310 2.931305 4.103338 3.171000 22 O 3.165565 3.924740 3.922236 4.879847 4.297788 23 H 4.054341 4.720588 4.584434 5.717292 4.993812 6 7 8 9 10 6 C 0.000000 7 H 1.091061 0.000000 8 H 1.092056 1.750639 0.000000 9 C 1.524902 2.139507 2.137014 0.000000 10 H 2.163520 2.689908 3.014036 1.092436 0.000000 11 C 2.527650 2.565410 2.948972 1.517592 2.149827 12 H 2.821434 2.463771 3.449554 2.151269 2.469432 13 H 2.740060 2.703158 2.773183 2.158281 3.059264 14 H 3.471520 3.625782 3.864940 2.157716 2.501784 15 C 2.505458 2.713526 2.685177 3.910747 4.154441 16 H 2.807148 3.168957 2.544219 4.215705 4.655766 17 H 2.695997 2.450729 2.922562 4.166508 4.470366 18 H 3.449170 3.668763 3.717221 4.731337 4.783042 19 O 2.346984 2.486850 3.306306 2.976002 2.593250 20 O 3.551125 3.720654 4.407079 4.174710 3.653287 21 O 2.338408 3.243481 2.384842 1.428805 2.048901 22 O 3.601549 4.415578 3.795874 2.312222 2.430039 23 H 4.087079 4.820789 4.110502 2.808242 3.151490 11 12 13 14 15 11 C 0.000000 12 H 1.089856 0.000000 13 H 1.091254 1.771133 0.000000 14 H 1.088995 1.760510 1.775206 0.000000 15 C 5.000871 5.072231 5.141630 5.953686 0.000000 16 H 5.293602 5.534343 5.249911 6.237020 1.089595 17 H 4.980330 4.863141 5.048461 6.010944 1.089944 18 H 5.909393 5.932529 6.148605 6.815416 1.088163 19 O 4.053707 3.894001 4.685870 4.806324 2.426088 20 O 5.315944 5.135543 5.976177 6.003106 2.835982 21 O 2.435102 3.371194 2.727992 2.693261 4.424058 22 O 2.937871 3.864138 3.437946 2.638420 5.678695 23 H 3.020512 4.036286 3.294785 2.554524 6.293092 16 17 18 19 20 16 H 0.000000 17 H 1.770261 0.000000 18 H 1.768511 1.771983 0.000000 19 O 3.377867 2.676880 2.673818 0.000000 20 O 3.830277 3.201367 2.548556 1.296971 0.000000 21 O 4.435170 4.917540 5.211690 3.934735 4.974666 22 O 5.768641 6.198863 6.363896 4.770058 5.704131 23 H 6.287615 6.745234 7.062897 5.545074 6.555421 21 22 23 21 O 0.000000 22 O 1.423555 0.000000 23 H 1.872747 0.962049 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 0.273410 -1.796474 -0.507313 2 6 0 1.011091 -1.543260 0.250774 3 1 0 0.655977 -1.929706 1.204755 4 1 0 1.955295 -2.022879 0.001488 5 6 0 1.208542 -0.042709 0.357478 6 6 0 -0.056018 0.743818 0.692451 7 1 0 0.180158 1.805351 0.604226 8 1 0 -0.307236 0.565680 1.740183 9 6 0 -1.289275 0.447737 -0.154155 10 1 0 -0.996236 0.155962 -1.165299 11 6 0 -2.244470 1.625471 -0.214401 12 1 0 -1.778658 2.459146 -0.739560 13 1 0 -2.512435 1.953857 0.791181 14 1 0 -3.151728 1.357387 -0.753774 15 6 0 2.332185 0.313514 1.315865 16 1 0 2.092352 -0.057297 2.311957 17 1 0 2.471240 1.393171 1.370464 18 1 0 3.263264 -0.145501 0.989528 19 8 0 1.569378 0.485386 -0.980760 20 8 0 2.637359 -0.055873 -1.479347 21 8 0 -1.894737 -0.684193 0.473246 22 8 0 -2.842406 -1.242795 -0.430300 23 1 0 -3.674474 -1.026325 0.001374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217021 0.7476104 0.7125197 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.9420982950 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.9265619443 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000026 0.000017 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) = -537.185790979 A.U. after 8 cycles NFock= 8 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 0.000000023 -0.000000478 -0.000003756 2 6 0.000002516 -0.000000562 0.000005770 3 1 -0.000002411 -0.000001739 0.000000867 4 1 0.000002193 -0.000001004 -0.000002061 5 6 0.000005903 0.000012507 -0.000022185 6 6 -0.000003644 -0.000004933 0.000005786 7 1 0.000001151 0.000002005 0.000000746 8 1 0.000000171 0.000000261 0.000006437 9 6 0.000006087 0.000002996 -0.000006526 10 1 0.000000569 0.000000020 -0.000003850 11 6 0.000000830 -0.000003949 0.000000317 12 1 0.000001555 0.000001011 0.000001955 13 1 -0.000001496 0.000001759 0.000003962 14 1 -0.000002545 -0.000002296 0.000000272 15 6 -0.000004579 -0.000000807 0.000002730 16 1 0.000000205 -0.000002538 0.000004154 17 1 -0.000001008 0.000002313 0.000001188 18 1 0.000000557 -0.000001767 -0.000001520 19 8 0.000008353 -0.000010896 0.000005392 20 8 -0.000008507 0.000006985 0.000000137 21 8 -0.000003599 0.000002649 0.000005291 22 8 0.000005395 -0.000002551 -0.000008558 23 1 -0.000007718 0.000001012 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022185 RMS 0.000004920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009829 RMS 0.000002582 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= -7.87D-08 DEPred=-7.08D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.57D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00282 0.00313 0.00382 0.00410 0.00486 Eigenvalues --- 0.00609 0.00679 0.01133 0.03360 0.03899 Eigenvalues --- 0.04207 0.04771 0.05205 0.05566 0.05600 Eigenvalues --- 0.05624 0.05688 0.05729 0.05779 0.06354 Eigenvalues --- 0.07636 0.08205 0.08994 0.12729 0.15647 Eigenvalues --- 0.15903 0.15978 0.16000 0.16000 0.16004 Eigenvalues --- 0.16011 0.16084 0.16167 0.16428 0.16764 Eigenvalues --- 0.17188 0.18672 0.19922 0.24425 0.26248 Eigenvalues --- 0.28384 0.29008 0.29464 0.29694 0.31109 Eigenvalues --- 0.31785 0.33936 0.34012 0.34027 0.34055 Eigenvalues --- 0.34137 0.34167 0.34199 0.34259 0.34310 Eigenvalues --- 0.34434 0.34795 0.35416 0.37497 0.38835 Eigenvalues --- 0.41523 0.52525 0.54534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92969 0.05715 0.00816 0.00738 -0.00238 Iteration 1 RMS(Cart)= 0.00009165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 0.00000 0.00001 0.00001 2.05537 R2 2.05757 0.00000 0.00000 0.00000 0.00001 2.05758 R3 2.05598 0.00000 0.00000 0.00000 0.00000 2.05599 R4 2.86717 0.00000 0.00000 0.00002 0.00001 2.86719 R5 2.88451 0.00000 0.00000 0.00001 0.00000 2.88451 R6 2.87088 0.00000 0.00000 0.00000 0.00000 2.87088 R7 2.80290 -0.00001 0.00001 -0.00005 -0.00004 2.80286 R8 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R9 2.06369 0.00001 0.00000 0.00001 0.00001 2.06370 R10 2.88165 0.00000 0.00000 0.00000 0.00000 2.88165 R11 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 R12 2.86783 0.00000 0.00000 -0.00001 -0.00001 2.86782 R13 2.70005 0.00000 0.00000 0.00001 0.00001 2.70006 R14 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R15 2.06217 0.00000 0.00000 0.00001 0.00001 2.06218 R16 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R17 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R18 2.05969 0.00000 0.00000 0.00000 0.00000 2.05970 R19 2.05633 0.00000 0.00000 0.00000 0.00000 2.05634 R20 2.45092 -0.00001 0.00001 -0.00003 -0.00002 2.45090 R21 2.69013 0.00000 0.00000 0.00000 0.00000 2.69013 R22 1.81801 0.00001 0.00001 0.00000 0.00001 1.81802 A1 1.88268 0.00000 0.00000 -0.00001 -0.00001 1.88267 A2 1.90316 0.00000 0.00000 -0.00001 -0.00001 1.90315 A3 1.94715 0.00000 0.00000 -0.00002 -0.00002 1.94713 A4 1.90428 0.00000 0.00000 0.00001 0.00001 1.90429 A5 1.90905 0.00000 0.00000 0.00000 0.00001 1.90906 A6 1.91682 0.00000 -0.00001 0.00002 0.00001 1.91683 A7 2.00119 0.00000 0.00001 -0.00003 -0.00002 2.00117 A8 1.95252 0.00000 0.00000 -0.00002 -0.00002 1.95250 A9 1.89688 0.00000 0.00000 0.00003 0.00003 1.89690 A10 1.93209 0.00000 -0.00001 -0.00002 -0.00003 1.93206 A11 1.78860 0.00000 0.00000 0.00002 0.00002 1.78862 A12 1.88153 0.00000 0.00000 0.00003 0.00003 1.88157 A13 1.87995 0.00000 -0.00001 -0.00001 -0.00002 1.87994 A14 1.89343 0.00000 0.00000 0.00001 0.00001 1.89344 A15 2.03546 0.00000 0.00000 -0.00001 -0.00001 2.03545 A16 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A17 1.89555 0.00000 0.00000 -0.00001 -0.00001 1.89554 A18 1.89119 0.00000 0.00000 0.00003 0.00004 1.89122 A19 1.92708 0.00000 0.00001 0.00001 0.00001 1.92709 A20 1.96102 0.00000 0.00000 0.00000 0.00000 1.96102 A21 1.82631 0.00000 0.00000 0.00000 0.00000 1.82631 A22 1.91704 0.00000 0.00000 0.00002 0.00001 1.91705 A23 1.88442 0.00000 0.00000 0.00001 0.00001 1.88443 A24 1.94499 -0.00001 -0.00001 -0.00003 -0.00004 1.94495 A25 1.92170 0.00000 0.00000 -0.00001 -0.00001 1.92169 A26 1.92998 0.00000 0.00000 0.00001 0.00001 1.92999 A27 1.93156 0.00000 0.00000 -0.00001 -0.00001 1.93155 A28 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89525 A29 1.88150 0.00000 0.00000 0.00002 0.00002 1.88151 A30 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A31 1.91146 0.00000 0.00000 0.00001 0.00001 1.91147 A32 1.93717 0.00000 0.00000 0.00000 0.00000 1.93717 A33 1.92278 0.00000 0.00000 -0.00002 -0.00002 1.92276 A34 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A35 1.89541 0.00000 0.00000 -0.00001 0.00000 1.89541 A36 1.90044 0.00000 0.00000 0.00001 0.00001 1.90045 A37 1.98077 0.00001 0.00000 0.00002 0.00002 1.98079 A38 1.89047 0.00000 0.00000 -0.00001 -0.00001 1.89046 A39 1.77488 0.00000 0.00000 0.00000 0.00000 1.77488 D1 1.02005 0.00000 0.00001 0.00016 0.00017 1.02023 D2 -3.04457 0.00000 0.00000 0.00009 0.00010 -3.04447 D3 -0.96908 0.00000 0.00000 0.00014 0.00014 -0.96893 D4 -1.06143 0.00000 0.00000 0.00018 0.00019 -1.06124 D5 1.15713 0.00000 0.00000 0.00011 0.00011 1.15724 D6 -3.05056 0.00000 0.00000 0.00016 0.00016 -3.05040 D7 3.13233 0.00000 0.00000 0.00015 0.00016 3.13249 D8 -0.93229 0.00000 0.00000 0.00008 0.00008 -0.93221 D9 1.14320 0.00000 0.00000 0.00013 0.00013 1.14333 D10 -3.00602 0.00000 -0.00002 -0.00011 -0.00014 -3.00615 D11 1.26913 0.00000 -0.00002 -0.00010 -0.00012 1.26901 D12 -0.87096 0.00000 -0.00003 -0.00014 -0.00017 -0.87113 D13 1.04820 0.00000 -0.00002 -0.00004 -0.00006 1.04813 D14 -0.95984 0.00000 -0.00002 -0.00003 -0.00005 -0.95989 D15 -3.09993 0.00000 -0.00003 -0.00007 -0.00010 -3.10003 D16 -0.95428 0.00000 -0.00002 -0.00008 -0.00010 -0.95438 D17 -2.96232 0.00000 -0.00002 -0.00006 -0.00009 -2.96241 D18 1.18078 0.00000 -0.00003 -0.00011 -0.00014 1.18064 D19 -1.06291 0.00000 -0.00001 0.00015 0.00014 -1.06276 D20 3.12707 0.00000 -0.00001 0.00014 0.00013 3.12720 D21 1.02076 0.00000 -0.00001 0.00014 0.00013 1.02089 D22 1.19241 0.00000 -0.00001 0.00008 0.00007 1.19248 D23 -0.90080 0.00000 -0.00001 0.00007 0.00006 -0.90074 D24 -3.00711 0.00000 0.00000 0.00007 0.00006 -3.00705 D25 3.13573 0.00000 0.00000 0.00010 0.00010 3.13583 D26 1.04252 0.00000 0.00000 0.00009 0.00009 1.04261 D27 -1.06379 0.00000 0.00000 0.00009 0.00009 -1.06370 D28 -1.01244 0.00000 0.00007 -0.00001 0.00006 -1.01238 D29 -3.13704 0.00000 0.00006 0.00000 0.00006 -3.13698 D30 1.10711 0.00000 0.00006 0.00001 0.00007 1.10718 D31 -0.53847 0.00000 0.00002 0.00003 0.00004 -0.53843 D32 -2.68520 0.00000 0.00002 0.00000 0.00002 -2.68519 D33 1.48508 0.00000 0.00002 0.00004 0.00006 1.48514 D34 1.58842 0.00000 0.00001 0.00000 0.00000 1.58843 D35 -0.55831 0.00000 0.00001 -0.00003 -0.00002 -0.55833 D36 -2.67121 0.00000 0.00001 0.00001 0.00002 -2.67118 D37 -2.67973 0.00000 0.00001 0.00000 0.00001 -2.67973 D38 1.45672 0.00000 0.00001 -0.00003 -0.00002 1.45670 D39 -0.65618 0.00000 0.00002 0.00001 0.00003 -0.65615 D40 1.14664 0.00000 0.00000 0.00002 0.00002 1.14666 D41 -0.94783 0.00000 0.00000 0.00003 0.00003 -0.94780 D42 -3.05817 0.00000 0.00000 0.00004 0.00003 -3.05813 D43 -1.00572 0.00000 0.00000 0.00000 0.00000 -1.00573 D44 -3.10019 0.00000 -0.00001 0.00001 0.00000 -3.10019 D45 1.07266 0.00000 -0.00001 0.00002 0.00001 1.07266 D46 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09324 D47 1.09547 0.00000 0.00000 0.00001 0.00001 1.09548 D48 -1.01486 0.00000 -0.00001 0.00001 0.00001 -1.01485 D49 -2.88112 0.00000 -0.00003 0.00003 0.00000 -2.88112 D50 -0.82815 0.00000 -0.00002 0.00004 0.00002 -0.82813 D51 1.27859 0.00000 -0.00002 0.00004 0.00002 1.27861 D52 -1.92402 0.00000 0.00000 -0.00023 -0.00023 -1.92425 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.765419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5192 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5176 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4288 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.089 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.297 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8693 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0429 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5633 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1072 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.3807 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8256 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6598 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8711 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.6831 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.7004 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4789 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.804 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7134 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4858 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6232 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6235 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6073 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.357 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4134 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.3581 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.6398 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8383 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.9695 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.4397 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1053 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5797 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6704 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.59 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8018 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0209 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5187 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9916 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1669 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6264 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.599 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.887 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4897 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3159 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.6934 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.4447 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -174.441 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.5239 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.8155 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 66.2989 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -174.7841 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.4694 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -53.4162 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 65.5008 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -172.2321 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 72.7159 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -49.9023 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 60.0572 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -54.9947 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -177.613 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -54.6764 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -169.7283 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 67.6534 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.9001 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.1678 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.4854 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 68.32 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.6121 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.2945 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.6639 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.7318 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.9507 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.0083 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.7392 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 63.4326 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -30.8523 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -153.8509 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 85.0888 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 91.01 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -31.9885 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -153.0489 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -153.5374 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 83.464 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -37.5963 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.6974 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.3069 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.2201 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.6238 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -177.628 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 61.4587 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -177.2297 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 62.766 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.1472 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -165.076 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -47.4496 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 73.2579 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -110.2381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.285409 -1.809595 -0.459064 2 6 0 1.027320 -1.534715 0.287258 3 1 0 0.682167 -1.901801 1.252475 4 1 0 1.972643 -2.013863 0.041330 5 6 0 1.215859 -0.030925 0.358630 6 6 0 -0.051126 0.754956 0.685865 7 1 0 0.177465 1.815700 0.571925 8 1 0 -0.293008 0.598889 1.739298 9 6 0 -1.288998 0.432100 -0.144054 10 1 0 -1.001963 0.119471 -1.150677 11 6 0 -2.252253 1.602128 -0.223176 12 1 0 -1.795965 2.426680 -0.770626 13 1 0 -2.514495 1.951391 0.776864 14 1 0 -3.161929 1.316241 -0.749167 15 6 0 2.344605 0.353883 1.299816 16 1 0 2.114954 0.004104 2.305864 17 1 0 2.477076 1.435352 1.329023 18 1 0 3.276070 -0.106485 0.976499 19 8 0 1.562820 0.469149 -0.993964 20 8 0 2.630370 -0.076459 -1.488720 21 8 0 -1.882197 -0.689203 0.513424 22 8 0 -2.833237 -1.273989 -0.369784 23 1 0 -3.663302 -1.053102 0.063506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087652 0.000000 3 H 1.759342 1.088819 0.000000 4 H 1.771687 1.087979 1.773347 0.000000 5 C 2.167493 1.517242 2.141019 2.146029 0.000000 6 C 2.828611 2.562133 2.813738 3.489616 1.526415 7 H 3.770591 3.468223 3.812832 4.262598 2.129268 8 H 3.311821 2.898957 2.727895 3.852628 2.139999 9 C 2.757387 3.069156 3.358999 4.081103 2.596419 10 H 2.420113 2.986968 3.563281 3.849710 2.686887 11 C 4.258547 4.566829 4.802695 5.567324 3.877262 12 H 4.730245 4.978223 5.382362 5.880484 4.047978 13 H 4.848917 4.993706 5.029109 6.033130 4.245002 14 H 4.662526 5.172227 5.398095 6.170761 4.712441 15 C 3.466206 2.515416 2.802508 2.707095 1.519202 16 H 3.779097 2.761464 2.606719 3.036538 2.145069 17 H 4.304689 3.465310 3.790007 3.716140 2.163863 18 H 3.729005 2.751685 3.166647 2.492299 2.152194 19 O 2.666565 2.437983 3.382816 2.721237 1.483228 20 O 3.092377 2.801853 3.826424 2.554837 2.327148 21 O 2.626695 3.038310 2.931305 4.103338 3.171000 22 O 3.165565 3.924740 3.922236 4.879847 4.297788 23 H 4.054341 4.720588 4.584434 5.717292 4.993812 6 7 8 9 10 6 C 0.000000 7 H 1.091061 0.000000 8 H 1.092056 1.750639 0.000000 9 C 1.524902 2.139507 2.137014 0.000000 10 H 2.163520 2.689908 3.014036 1.092436 0.000000 11 C 2.527650 2.565410 2.948972 1.517592 2.149827 12 H 2.821434 2.463771 3.449554 2.151269 2.469432 13 H 2.740060 2.703158 2.773183 2.158281 3.059264 14 H 3.471520 3.625782 3.864940 2.157716 2.501784 15 C 2.505458 2.713526 2.685177 3.910747 4.154441 16 H 2.807148 3.168957 2.544219 4.215705 4.655766 17 H 2.695997 2.450729 2.922562 4.166508 4.470366 18 H 3.449170 3.668763 3.717221 4.731337 4.783042 19 O 2.346984 2.486850 3.306306 2.976002 2.593250 20 O 3.551125 3.720654 4.407079 4.174710 3.653287 21 O 2.338408 3.243481 2.384842 1.428805 2.048901 22 O 3.601549 4.415578 3.795874 2.312222 2.430039 23 H 4.087079 4.820789 4.110502 2.808242 3.151490 11 12 13 14 15 11 C 0.000000 12 H 1.089856 0.000000 13 H 1.091254 1.771133 0.000000 14 H 1.088995 1.760510 1.775206 0.000000 15 C 5.000871 5.072231 5.141630 5.953686 0.000000 16 H 5.293602 5.534343 5.249911 6.237020 1.089595 17 H 4.980330 4.863141 5.048461 6.010944 1.089944 18 H 5.909393 5.932529 6.148605 6.815416 1.088163 19 O 4.053707 3.894001 4.685870 4.806324 2.426088 20 O 5.315944 5.135543 5.976177 6.003106 2.835982 21 O 2.435102 3.371194 2.727992 2.693261 4.424058 22 O 2.937871 3.864138 3.437946 2.638420 5.678695 23 H 3.020512 4.036286 3.294785 2.554524 6.293092 16 17 18 19 20 16 H 0.000000 17 H 1.770261 0.000000 18 H 1.768511 1.771983 0.000000 19 O 3.377867 2.676880 2.673818 0.000000 20 O 3.830277 3.201367 2.548556 1.296971 0.000000 21 O 4.435170 4.917540 5.211690 3.934735 4.974666 22 O 5.768641 6.198863 6.363896 4.770058 5.704131 23 H 6.287615 6.745234 7.062897 5.545074 6.555421 21 22 23 21 O 0.000000 22 O 1.423555 0.000000 23 H 1.872747 0.962049 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 0.273410 -1.796474 -0.507313 2 6 0 1.011091 -1.543260 0.250774 3 1 0 0.655977 -1.929706 1.204755 4 1 0 1.955295 -2.022879 0.001488 5 6 0 1.208542 -0.042709 0.357478 6 6 0 -0.056018 0.743818 0.692451 7 1 0 0.180158 1.805351 0.604226 8 1 0 -0.307236 0.565680 1.740183 9 6 0 -1.289275 0.447737 -0.154155 10 1 0 -0.996236 0.155962 -1.165299 11 6 0 -2.244470 1.625471 -0.214401 12 1 0 -1.778658 2.459146 -0.739560 13 1 0 -2.512435 1.953857 0.791181 14 1 0 -3.151728 1.357387 -0.753774 15 6 0 2.332185 0.313514 1.315865 16 1 0 2.092352 -0.057297 2.311957 17 1 0 2.471240 1.393171 1.370464 18 1 0 3.263264 -0.145501 0.989528 19 8 0 1.569378 0.485386 -0.980760 20 8 0 2.637359 -0.055873 -1.479347 21 8 0 -1.894737 -0.684193 0.473246 22 8 0 -2.842406 -1.242795 -0.430300 23 1 0 -3.674474 -1.026325 0.001374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217021 0.7476104 0.7125197 ********************************************************************** 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 -- -19.36561 -19.31744 -19.31624 -19.31530 -10.36392 Alpha occ. eigenvalues -- -10.34951 -10.30208 -10.28604 -10.28462 -10.27841 Alpha occ. eigenvalues -- -1.30212 -1.24183 -1.02937 -0.99148 -0.88815 Alpha occ. eigenvalues -- -0.86677 -0.80386 -0.80232 -0.70295 -0.67311 Alpha occ. eigenvalues -- -0.64444 -0.60394 -0.59727 -0.58892 -0.56438 Alpha occ. eigenvalues -- -0.56102 -0.53652 -0.51278 -0.50716 -0.49222 Alpha occ. eigenvalues -- -0.48233 -0.47545 -0.47447 -0.46768 -0.45239 Alpha occ. eigenvalues -- -0.43163 -0.42062 -0.39835 -0.36053 -0.35974 Alpha occ. eigenvalues -- -0.35592 Alpha virt. eigenvalues -- 0.02674 0.03245 0.03776 0.04237 0.04982 Alpha virt. eigenvalues -- 0.05357 0.05504 0.06107 0.07004 0.07334 Alpha virt. eigenvalues -- 0.07671 0.08114 0.08889 0.09732 0.10059 Alpha virt. eigenvalues -- 0.10744 0.11332 0.11465 0.12093 0.12518 Alpha virt. eigenvalues -- 0.12902 0.13206 0.13557 0.13773 0.14313 Alpha virt. eigenvalues -- 0.14419 0.14686 0.15206 0.15585 0.16345 Alpha virt. eigenvalues -- 0.16657 0.17667 0.17720 0.18057 0.18435 Alpha virt. eigenvalues -- 0.19137 0.19764 0.19973 0.20195 0.20486 Alpha virt. eigenvalues -- 0.20937 0.21238 0.22208 0.22550 0.23125 Alpha virt. eigenvalues -- 0.23529 0.23874 0.24253 0.24726 0.24995 Alpha virt. eigenvalues -- 0.25225 0.26634 0.26727 0.26963 0.27552 Alpha virt. eigenvalues -- 0.28180 0.28312 0.29027 0.29223 0.29695 Alpha virt. eigenvalues -- 0.30405 0.30965 0.31212 0.31854 0.32483 Alpha virt. eigenvalues -- 0.33341 0.33592 0.34127 0.34362 0.34623 Alpha virt. eigenvalues -- 0.34976 0.35619 0.35898 0.36537 0.36871 Alpha virt. eigenvalues -- 0.37014 0.37553 0.38088 0.38404 0.38804 Alpha virt. eigenvalues -- 0.39386 0.39538 0.39899 0.40251 0.40460 Alpha virt. eigenvalues -- 0.41093 0.41511 0.41877 0.42070 0.42711 Alpha virt. eigenvalues -- 0.42830 0.43400 0.43646 0.44294 0.44430 Alpha virt. eigenvalues -- 0.44963 0.45783 0.45849 0.46358 0.46902 Alpha virt. eigenvalues -- 0.47477 0.47711 0.47995 0.48569 0.49106 Alpha virt. eigenvalues -- 0.49298 0.50075 0.50388 0.51200 0.51322 Alpha virt. eigenvalues -- 0.51461 0.52067 0.52758 0.53521 0.53748 Alpha virt. eigenvalues -- 0.54461 0.54706 0.55081 0.56140 0.56465 Alpha virt. eigenvalues -- 0.56808 0.57228 0.57425 0.58420 0.59114 Alpha virt. eigenvalues -- 0.60368 0.60451 0.61048 0.61525 0.62003 Alpha virt. eigenvalues -- 0.62922 0.63557 0.63662 0.64368 0.64706 Alpha virt. eigenvalues -- 0.65796 0.66131 0.66268 0.67025 0.68412 Alpha virt. eigenvalues -- 0.69180 0.69376 0.70032 0.70578 0.70772 Alpha virt. eigenvalues -- 0.72369 0.72681 0.73259 0.73387 0.73717 Alpha virt. eigenvalues -- 0.74779 0.75037 0.75408 0.76612 0.77437 Alpha virt. eigenvalues -- 0.78205 0.78607 0.79122 0.79886 0.80146 Alpha virt. eigenvalues -- 0.80936 0.81745 0.82044 0.82811 0.82968 Alpha virt. eigenvalues -- 0.83663 0.84015 0.84903 0.85382 0.86043 Alpha virt. eigenvalues -- 0.86333 0.86731 0.87520 0.88088 0.88764 Alpha virt. eigenvalues -- 0.89375 0.89673 0.90533 0.90656 0.91732 Alpha virt. eigenvalues -- 0.91899 0.92688 0.92956 0.93373 0.93795 Alpha virt. eigenvalues -- 0.94141 0.94479 0.95179 0.96077 0.96488 Alpha virt. eigenvalues -- 0.97324 0.97578 0.98244 0.98653 0.99556 Alpha virt. eigenvalues -- 0.99757 0.99981 1.01376 1.01747 1.01907 Alpha virt. eigenvalues -- 1.02673 1.03020 1.04265 1.04408 1.04718 Alpha virt. eigenvalues -- 1.05621 1.06123 1.06550 1.06836 1.07577 Alpha virt. eigenvalues -- 1.07683 1.09277 1.09669 1.10785 1.11560 Alpha virt. eigenvalues -- 1.11818 1.12234 1.12987 1.14061 1.14225 Alpha virt. eigenvalues -- 1.14802 1.15253 1.15670 1.16469 1.17261 Alpha virt. eigenvalues -- 1.18023 1.18807 1.19429 1.19638 1.20060 Alpha virt. eigenvalues -- 1.21074 1.21283 1.22781 1.23491 1.24089 Alpha virt. eigenvalues -- 1.24601 1.26065 1.26151 1.27790 1.28032 Alpha virt. eigenvalues -- 1.28896 1.29897 1.30760 1.31632 1.31959 Alpha virt. eigenvalues -- 1.32904 1.33139 1.33710 1.33789 1.34520 Alpha virt. eigenvalues -- 1.36230 1.36389 1.36963 1.38142 1.38448 Alpha virt. eigenvalues -- 1.39482 1.40347 1.40488 1.41258 1.42010 Alpha virt. eigenvalues -- 1.42869 1.43507 1.44071 1.44434 1.45190 Alpha virt. eigenvalues -- 1.45593 1.46631 1.47179 1.47531 1.47632 Alpha virt. eigenvalues -- 1.48801 1.49436 1.50414 1.51958 1.52456 Alpha virt. eigenvalues -- 1.52703 1.53348 1.53583 1.54338 1.54748 Alpha virt. eigenvalues -- 1.56048 1.56847 1.57452 1.57935 1.58867 Alpha virt. eigenvalues -- 1.59134 1.60419 1.60936 1.61065 1.61600 Alpha virt. eigenvalues -- 1.62162 1.62223 1.63091 1.63500 1.64356 Alpha virt. eigenvalues -- 1.65561 1.66226 1.67061 1.67371 1.68342 Alpha virt. eigenvalues -- 1.68640 1.69958 1.70397 1.70854 1.71592 Alpha virt. eigenvalues -- 1.71846 1.72151 1.73515 1.73608 1.74534 Alpha virt. eigenvalues -- 1.74625 1.76680 1.77377 1.78214 1.78493 Alpha virt. eigenvalues -- 1.79261 1.79850 1.81158 1.81555 1.82075 Alpha virt. eigenvalues -- 1.82291 1.83452 1.84491 1.85536 1.86230 Alpha virt. eigenvalues -- 1.87030 1.88550 1.89533 1.89847 1.90575 Alpha virt. eigenvalues -- 1.90820 1.91774 1.92199 1.93745 1.94253 Alpha virt. eigenvalues -- 1.95059 1.96110 1.96998 1.97776 1.98967 Alpha virt. eigenvalues -- 1.99435 2.00005 2.01884 2.02178 2.03144 Alpha virt. eigenvalues -- 2.03516 2.04192 2.06020 2.07296 2.08165 Alpha virt. eigenvalues -- 2.08291 2.08981 2.09850 2.10280 2.11669 Alpha virt. eigenvalues -- 2.12584 2.13231 2.13792 2.14861 2.15360 Alpha virt. eigenvalues -- 2.16800 2.17200 2.18261 2.18546 2.19681 Alpha virt. eigenvalues -- 2.20430 2.22053 2.22674 2.23294 2.23455 Alpha virt. eigenvalues -- 2.24989 2.25856 2.26384 2.27456 2.28574 Alpha virt. eigenvalues -- 2.29859 2.30706 2.31541 2.32153 2.33467 Alpha virt. eigenvalues -- 2.34085 2.35413 2.35977 2.36760 2.39094 Alpha virt. eigenvalues -- 2.40095 2.40597 2.40969 2.42484 2.44084 Alpha virt. eigenvalues -- 2.45783 2.46585 2.47337 2.49428 2.50780 Alpha virt. eigenvalues -- 2.51521 2.52052 2.53389 2.55294 2.56300 Alpha virt. eigenvalues -- 2.56747 2.57346 2.60573 2.62035 2.63994 Alpha virt. eigenvalues -- 2.64622 2.66455 2.67614 2.69691 2.70206 Alpha virt. eigenvalues -- 2.72646 2.73135 2.76238 2.76542 2.78191 Alpha virt. eigenvalues -- 2.78688 2.79844 2.82175 2.82877 2.84870 Alpha virt. eigenvalues -- 2.89330 2.90325 2.93666 2.94701 2.97572 Alpha virt. eigenvalues -- 2.98268 3.01008 3.01740 3.02609 3.05790 Alpha virt. eigenvalues -- 3.07253 3.07699 3.09870 3.12518 3.12814 Alpha virt. eigenvalues -- 3.17064 3.19125 3.22682 3.23918 3.24168 Alpha virt. eigenvalues -- 3.26483 3.27154 3.27863 3.28271 3.30045 Alpha virt. eigenvalues -- 3.31811 3.32621 3.34969 3.37162 3.37811 Alpha virt. eigenvalues -- 3.38708 3.39997 3.41056 3.43204 3.44210 Alpha virt. eigenvalues -- 3.45577 3.45771 3.46682 3.48877 3.49919 Alpha virt. eigenvalues -- 3.50912 3.51956 3.53401 3.54753 3.55310 Alpha virt. eigenvalues -- 3.56363 3.57483 3.57915 3.59139 3.59519 Alpha virt. eigenvalues -- 3.60294 3.61914 3.62810 3.64113 3.64446 Alpha virt. eigenvalues -- 3.65491 3.67243 3.67674 3.68919 3.70539 Alpha virt. eigenvalues -- 3.71488 3.72535 3.73383 3.73835 3.75293 Alpha virt. eigenvalues -- 3.75808 3.76295 3.77786 3.78812 3.80764 Alpha virt. eigenvalues -- 3.81521 3.81618 3.83197 3.85562 3.87049 Alpha virt. eigenvalues -- 3.87217 3.88207 3.89386 3.92059 3.92748 Alpha virt. eigenvalues -- 3.92928 3.94126 3.94960 3.97335 3.98258 Alpha virt. eigenvalues -- 3.99178 3.99508 4.00438 4.01974 4.02737 Alpha virt. eigenvalues -- 4.03896 4.04673 4.05847 4.06679 4.08730 Alpha virt. eigenvalues -- 4.09098 4.11052 4.11458 4.13234 4.14884 Alpha virt. eigenvalues -- 4.15193 4.15549 4.16444 4.18367 4.19187 Alpha virt. eigenvalues -- 4.20254 4.21342 4.22709 4.23370 4.26788 Alpha virt. eigenvalues -- 4.27588 4.27973 4.29083 4.30740 4.32093 Alpha virt. eigenvalues -- 4.33089 4.34993 4.35242 4.37966 4.39014 Alpha virt. eigenvalues -- 4.39391 4.41081 4.43684 4.43888 4.45186 Alpha virt. eigenvalues -- 4.46884 4.47843 4.50310 4.51688 4.53165 Alpha virt. eigenvalues -- 4.53827 4.55258 4.57159 4.57589 4.58262 Alpha virt. eigenvalues -- 4.58593 4.60799 4.62351 4.63426 4.64448 Alpha virt. eigenvalues -- 4.65891 4.67224 4.67277 4.68088 4.68400 Alpha virt. eigenvalues -- 4.70564 4.71665 4.74007 4.75038 4.76822 Alpha virt. eigenvalues -- 4.77024 4.78129 4.79347 4.81995 4.83981 Alpha virt. eigenvalues -- 4.84569 4.86134 4.87869 4.90380 4.91596 Alpha virt. eigenvalues -- 4.93354 4.94831 4.96373 4.97347 4.98582 Alpha virt. eigenvalues -- 4.98936 5.01532 5.02943 5.05033 5.07797 Alpha virt. eigenvalues -- 5.09212 5.09601 5.11421 5.12011 5.12866 Alpha virt. eigenvalues -- 5.13499 5.15953 5.16479 5.18950 5.19799 Alpha virt. eigenvalues -- 5.20110 5.21012 5.21758 5.23039 5.25530 Alpha virt. eigenvalues -- 5.26311 5.27423 5.28325 5.28507 5.30123 Alpha virt. eigenvalues -- 5.31671 5.33527 5.35468 5.38937 5.40229 Alpha virt. eigenvalues -- 5.41158 5.43882 5.44403 5.48777 5.49762 Alpha virt. eigenvalues -- 5.52677 5.53546 5.53817 5.56350 5.58933 Alpha virt. eigenvalues -- 5.60716 5.62635 5.64524 5.65735 5.69308 Alpha virt. eigenvalues -- 5.71548 5.79307 5.80854 5.82668 5.84240 Alpha virt. eigenvalues -- 5.85983 5.88805 5.91050 5.91448 5.93462 Alpha virt. eigenvalues -- 5.94300 5.96221 5.97593 6.00678 6.04674 Alpha virt. eigenvalues -- 6.06198 6.07184 6.07956 6.09618 6.12739 Alpha virt. eigenvalues -- 6.17637 6.20679 6.27093 6.27984 6.29524 Alpha virt. eigenvalues -- 6.30437 6.32705 6.34582 6.41613 6.46403 Alpha virt. eigenvalues -- 6.46720 6.49453 6.50461 6.52769 6.58077 Alpha virt. eigenvalues -- 6.60113 6.60956 6.63466 6.65445 6.66513 Alpha virt. eigenvalues -- 6.66917 6.70060 6.72345 6.73665 6.75614 Alpha virt. eigenvalues -- 6.78648 6.80772 6.83188 6.83866 6.85393 Alpha virt. eigenvalues -- 6.90314 6.93534 6.94682 6.95491 7.00926 Alpha virt. eigenvalues -- 7.01882 7.04901 7.09615 7.09931 7.14413 Alpha virt. eigenvalues -- 7.19921 7.21653 7.24312 7.29722 7.33524 Alpha virt. eigenvalues -- 7.36253 7.38656 7.43805 7.48325 7.52332 Alpha virt. eigenvalues -- 7.59398 7.76024 7.85004 7.87737 8.02703 Alpha virt. eigenvalues -- 8.22539 8.37291 8.41630 13.73389 15.36100 Alpha virt. eigenvalues -- 15.67239 16.00357 17.61436 17.82827 17.97671 Alpha virt. eigenvalues -- 18.59316 18.66838 19.79001 Beta occ. eigenvalues -- -19.35659 -19.31743 -19.31531 -19.29948 -10.36426 Beta occ. eigenvalues -- -10.34949 -10.30208 -10.28583 -10.28462 -10.27824 Beta occ. eigenvalues -- -1.27344 -1.24181 -1.02877 -0.97112 -0.87420 Beta occ. eigenvalues -- -0.85958 -0.80262 -0.80165 -0.70176 -0.66364 Beta occ. eigenvalues -- -0.64382 -0.59973 -0.58038 -0.56854 -0.56325 Beta occ. eigenvalues -- -0.54008 -0.53052 -0.50830 -0.49682 -0.48943 Beta occ. eigenvalues -- -0.47845 -0.47436 -0.46796 -0.46179 -0.44753 Beta occ. eigenvalues -- -0.42579 -0.41486 -0.39827 -0.35863 -0.34078 Beta virt. eigenvalues -- -0.02507 0.02675 0.03260 0.03789 0.04254 Beta virt. eigenvalues -- 0.05012 0.05372 0.05523 0.06150 0.07040 Beta virt. eigenvalues -- 0.07352 0.07684 0.08117 0.08918 0.09766 Beta virt. eigenvalues -- 0.10092 0.10770 0.11359 0.11505 0.12165 Beta virt. eigenvalues -- 0.12559 0.12942 0.13253 0.13607 0.13788 Beta virt. eigenvalues -- 0.14374 0.14454 0.14766 0.15271 0.15623 Beta virt. eigenvalues -- 0.16367 0.16709 0.17679 0.17746 0.18094 Beta virt. eigenvalues -- 0.18607 0.19235 0.19905 0.20136 0.20235 Beta virt. eigenvalues -- 0.20590 0.21037 0.21304 0.22314 0.22570 Beta virt. eigenvalues -- 0.23215 0.23573 0.24007 0.24310 0.24820 Beta virt. eigenvalues -- 0.25131 0.25554 0.26798 0.26832 0.27029 Beta virt. eigenvalues -- 0.27626 0.28227 0.28488 0.29098 0.29386 Beta virt. eigenvalues -- 0.29812 0.30561 0.31087 0.31430 0.31901 Beta virt. eigenvalues -- 0.32647 0.33356 0.33617 0.34256 0.34395 Beta virt. eigenvalues -- 0.34631 0.35020 0.35653 0.35943 0.36546 Beta virt. eigenvalues -- 0.36894 0.37038 0.37595 0.38128 0.38408 Beta virt. eigenvalues -- 0.38822 0.39405 0.39567 0.39912 0.40269 Beta virt. eigenvalues -- 0.40468 0.41116 0.41539 0.41895 0.42104 Beta virt. eigenvalues -- 0.42774 0.42916 0.43451 0.43664 0.44345 Beta virt. eigenvalues -- 0.44445 0.44998 0.45802 0.45866 0.46414 Beta virt. eigenvalues -- 0.46961 0.47515 0.47729 0.48004 0.48579 Beta virt. eigenvalues -- 0.49119 0.49305 0.50129 0.50431 0.51207 Beta virt. eigenvalues -- 0.51347 0.51491 0.52094 0.52780 0.53571 Beta virt. eigenvalues -- 0.53794 0.54481 0.54740 0.55121 0.56156 Beta virt. eigenvalues -- 0.56507 0.56830 0.57242 0.57440 0.58461 Beta virt. eigenvalues -- 0.59138 0.60409 0.60469 0.61075 0.61566 Beta virt. eigenvalues -- 0.62022 0.62976 0.63586 0.63743 0.64384 Beta virt. eigenvalues -- 0.64729 0.65836 0.66164 0.66294 0.67157 Beta virt. eigenvalues -- 0.68447 0.69250 0.69581 0.70069 0.70646 Beta virt. eigenvalues -- 0.70813 0.72385 0.72705 0.73415 0.73443 Beta virt. eigenvalues -- 0.73841 0.74828 0.75072 0.75474 0.76649 Beta virt. eigenvalues -- 0.77587 0.78226 0.78675 0.79196 0.79972 Beta virt. eigenvalues -- 0.80234 0.81002 0.81826 0.82112 0.82981 Beta virt. eigenvalues -- 0.83272 0.83710 0.84089 0.84962 0.85406 Beta virt. eigenvalues -- 0.86098 0.86361 0.86814 0.87614 0.88102 Beta virt. eigenvalues -- 0.88781 0.89417 0.89760 0.90650 0.90737 Beta virt. eigenvalues -- 0.91788 0.91912 0.92808 0.92961 0.93418 Beta virt. eigenvalues -- 0.93875 0.94195 0.94529 0.95243 0.96128 Beta virt. eigenvalues -- 0.96562 0.97380 0.97735 0.98294 0.98841 Beta virt. eigenvalues -- 0.99604 0.99807 1.00006 1.01401 1.01858 Beta virt. eigenvalues -- 1.01938 1.02797 1.03070 1.04339 1.04467 Beta virt. eigenvalues -- 1.04791 1.05745 1.06201 1.06662 1.06857 Beta virt. eigenvalues -- 1.07608 1.07752 1.09336 1.09777 1.10854 Beta virt. eigenvalues -- 1.11645 1.11885 1.12255 1.12995 1.14106 Beta virt. eigenvalues -- 1.14239 1.14807 1.15315 1.15699 1.16497 Beta virt. eigenvalues -- 1.17280 1.18052 1.18826 1.19469 1.19675 Beta virt. eigenvalues -- 1.20105 1.21099 1.21360 1.22825 1.23509 Beta virt. eigenvalues -- 1.24130 1.24640 1.26086 1.26184 1.27827 Beta virt. eigenvalues -- 1.28088 1.28954 1.29951 1.30817 1.31665 Beta virt. eigenvalues -- 1.31987 1.32950 1.33161 1.33786 1.33819 Beta virt. eigenvalues -- 1.34562 1.36394 1.36454 1.37043 1.38291 Beta virt. eigenvalues -- 1.38503 1.39626 1.40390 1.40516 1.41290 Beta virt. eigenvalues -- 1.42056 1.42924 1.43575 1.44189 1.44509 Beta virt. eigenvalues -- 1.45304 1.45813 1.46661 1.47219 1.47619 Beta virt. eigenvalues -- 1.47758 1.48830 1.49492 1.50498 1.52013 Beta virt. eigenvalues -- 1.52608 1.52803 1.53507 1.53712 1.54517 Beta virt. eigenvalues -- 1.54880 1.56140 1.56884 1.57506 1.57970 Beta virt. eigenvalues -- 1.58891 1.59220 1.60443 1.60960 1.61114 Beta virt. eigenvalues -- 1.61680 1.62198 1.62269 1.63176 1.63534 Beta virt. eigenvalues -- 1.64395 1.65650 1.66298 1.67089 1.67567 Beta virt. eigenvalues -- 1.68365 1.68699 1.70023 1.70458 1.70902 Beta virt. eigenvalues -- 1.71650 1.71935 1.72359 1.73549 1.73704 Beta virt. eigenvalues -- 1.74605 1.74697 1.76817 1.77414 1.78318 Beta virt. eigenvalues -- 1.78572 1.79361 1.79881 1.81244 1.81622 Beta virt. eigenvalues -- 1.82147 1.82370 1.83470 1.84619 1.85562 Beta virt. eigenvalues -- 1.86357 1.87143 1.88622 1.89568 1.89895 Beta virt. eigenvalues -- 1.90644 1.90969 1.91831 1.92278 1.93794 Beta virt. eigenvalues -- 1.94361 1.95249 1.96337 1.97121 1.97884 Beta virt. eigenvalues -- 1.99035 1.99564 2.00204 2.02004 2.02331 Beta virt. eigenvalues -- 2.03246 2.03581 2.04424 2.06212 2.07407 Beta virt. eigenvalues -- 2.08297 2.08472 2.09069 2.09978 2.10693 Beta virt. eigenvalues -- 2.11774 2.12770 2.13379 2.13969 2.15098 Beta virt. eigenvalues -- 2.15484 2.16920 2.17817 2.18395 2.18718 Beta virt. eigenvalues -- 2.19854 2.20671 2.22744 2.22821 2.23744 Beta virt. eigenvalues -- 2.24163 2.25310 2.26048 2.26771 2.27665 Beta virt. eigenvalues -- 2.28723 2.29968 2.30915 2.31734 2.32522 Beta virt. eigenvalues -- 2.33914 2.34455 2.35727 2.36181 2.37102 Beta virt. eigenvalues -- 2.39215 2.40332 2.40937 2.41138 2.42638 Beta virt. eigenvalues -- 2.44159 2.46059 2.46789 2.47524 2.49611 Beta virt. eigenvalues -- 2.51146 2.51614 2.52144 2.53515 2.55489 Beta virt. eigenvalues -- 2.56484 2.56876 2.57728 2.60869 2.62657 Beta virt. eigenvalues -- 2.64189 2.64980 2.66580 2.67772 2.69976 Beta virt. eigenvalues -- 2.70620 2.72824 2.73283 2.76341 2.76772 Beta virt. eigenvalues -- 2.78312 2.78812 2.80207 2.82365 2.83110 Beta virt. eigenvalues -- 2.85011 2.89575 2.90430 2.93747 2.94859 Beta virt. eigenvalues -- 2.97914 2.98344 3.01390 3.02053 3.02929 Beta virt. eigenvalues -- 3.05886 3.07403 3.07977 3.10034 3.12721 Beta virt. eigenvalues -- 3.12955 3.17227 3.19213 3.22784 3.24164 Beta virt. eigenvalues -- 3.24479 3.26763 3.27206 3.28183 3.28561 Beta virt. eigenvalues -- 3.30171 3.31903 3.32814 3.35028 3.37361 Beta virt. eigenvalues -- 3.38103 3.39024 3.40069 3.41172 3.43286 Beta virt. eigenvalues -- 3.44292 3.45769 3.46047 3.46787 3.48950 Beta virt. eigenvalues -- 3.49999 3.51062 3.52023 3.53435 3.54779 Beta virt. eigenvalues -- 3.55346 3.56499 3.57600 3.58032 3.59245 Beta virt. eigenvalues -- 3.59603 3.60331 3.61944 3.62897 3.64177 Beta virt. eigenvalues -- 3.64485 3.65534 3.67295 3.67727 3.68987 Beta virt. eigenvalues -- 3.70632 3.71573 3.72613 3.73440 3.73882 Beta virt. eigenvalues -- 3.75333 3.75854 3.76433 3.77818 3.78852 Beta virt. eigenvalues -- 3.80811 3.81589 3.81640 3.83251 3.85595 Beta virt. eigenvalues -- 3.87125 3.87288 3.88274 3.89521 3.92164 Beta virt. eigenvalues -- 3.92810 3.92959 3.94216 3.95016 3.97400 Beta virt. eigenvalues -- 3.98335 3.99230 3.99546 4.00518 4.02089 Beta virt. eigenvalues -- 4.02800 4.03967 4.04769 4.05915 4.06714 Beta virt. eigenvalues -- 4.08770 4.09134 4.11098 4.11515 4.13309 Beta virt. eigenvalues -- 4.14926 4.15312 4.15652 4.16513 4.18451 Beta virt. eigenvalues -- 4.19236 4.20281 4.21479 4.22789 4.23476 Beta virt. eigenvalues -- 4.26868 4.27692 4.28029 4.29122 4.30798 Beta virt. eigenvalues -- 4.32123 4.33130 4.35012 4.35589 4.38406 Beta virt. eigenvalues -- 4.39134 4.39444 4.41141 4.43881 4.44040 Beta virt. eigenvalues -- 4.45256 4.47009 4.48169 4.50568 4.51910 Beta virt. eigenvalues -- 4.53262 4.54113 4.55381 4.57246 4.57619 Beta virt. eigenvalues -- 4.58354 4.59068 4.60956 4.62394 4.63442 Beta virt. eigenvalues -- 4.64626 4.66036 4.67320 4.67566 4.68254 Beta virt. eigenvalues -- 4.68838 4.70900 4.71804 4.74164 4.75295 Beta virt. eigenvalues -- 4.77080 4.78116 4.79095 4.79417 4.82246 Beta virt. eigenvalues -- 4.84041 4.84644 4.86279 4.88027 4.90850 Beta virt. eigenvalues -- 4.91686 4.93696 4.94999 4.96441 4.97765 Beta virt. eigenvalues -- 4.98711 4.99004 5.01677 5.03074 5.05044 Beta virt. eigenvalues -- 5.07822 5.09297 5.09646 5.11436 5.12074 Beta virt. eigenvalues -- 5.12963 5.13635 5.16015 5.16536 5.18991 Beta virt. eigenvalues -- 5.19952 5.20212 5.21061 5.21848 5.23054 Beta virt. eigenvalues -- 5.25565 5.26417 5.27472 5.28386 5.28541 Beta virt. eigenvalues -- 5.30172 5.31711 5.33707 5.35539 5.38974 Beta virt. eigenvalues -- 5.40247 5.41299 5.43942 5.44449 5.48820 Beta virt. eigenvalues -- 5.49778 5.52742 5.53579 5.53860 5.56430 Beta virt. eigenvalues -- 5.58967 5.60792 5.62697 5.64592 5.65777 Beta virt. eigenvalues -- 5.69345 5.71608 5.79909 5.80942 5.83020 Beta virt. eigenvalues -- 5.84345 5.86043 5.89178 5.91273 5.91497 Beta virt. eigenvalues -- 5.93594 5.94450 5.96293 5.97882 6.01116 Beta virt. eigenvalues -- 6.04797 6.06866 6.07545 6.08460 6.10767 Beta virt. eigenvalues -- 6.13698 6.17678 6.20981 6.28891 6.29518 Beta virt. eigenvalues -- 6.31291 6.32657 6.33821 6.35948 6.42222 Beta virt. eigenvalues -- 6.46490 6.47393 6.50441 6.50602 6.54946 Beta virt. eigenvalues -- 6.58218 6.60536 6.61836 6.64510 6.65931 Beta virt. eigenvalues -- 6.67540 6.68668 6.70835 6.73170 6.74253 Beta virt. eigenvalues -- 6.75878 6.79547 6.81015 6.83696 6.88961 Beta virt. eigenvalues -- 6.89717 6.90547 6.93572 6.94923 6.96839 Beta virt. eigenvalues -- 7.01165 7.03917 7.07421 7.10200 7.11451 Beta virt. eigenvalues -- 7.14716 7.20510 7.23018 7.27654 7.30898 Beta virt. eigenvalues -- 7.33780 7.36765 7.40809 7.45172 7.48670 Beta virt. eigenvalues -- 7.55250 7.59451 7.76045 7.85957 7.87872 Beta virt. eigenvalues -- 8.03981 8.22549 8.37323 8.42630 13.76179 Beta virt. eigenvalues -- 15.36257 15.67355 16.01441 17.61454 17.82831 Beta virt. eigenvalues -- 17.97705 18.59326 18.66842 19.79036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.449847 0.442884 -0.020974 -0.015585 -0.141228 -0.055947 2 C 0.442884 6.971495 0.311257 0.582073 -0.915409 0.073415 3 H -0.020974 0.311257 0.399389 -0.017112 0.055734 0.001781 4 H -0.015585 0.582073 -0.017112 0.449190 -0.194036 0.045857 5 C -0.141228 -0.915409 0.055734 -0.194036 7.677938 -0.939382 6 C -0.055947 0.073415 0.001781 0.045857 -0.939382 7.201736 7 H -0.000033 0.080453 0.006619 0.009816 -0.297981 0.525199 8 H 0.000056 0.035981 -0.004343 0.006360 -0.044648 0.240979 9 C -0.005158 -0.043063 0.003737 -0.006095 0.207169 -0.315967 10 H -0.019088 -0.050641 -0.005663 -0.001092 0.111648 -0.066679 11 C 0.003446 -0.004696 0.000259 0.000071 -0.043854 0.027234 12 H 0.000748 0.000585 0.000028 -0.000221 -0.002593 -0.015767 13 H -0.000011 0.000321 -0.000272 -0.000050 -0.007224 -0.002565 14 H 0.001319 0.002854 0.000197 0.000096 -0.001584 -0.002322 15 C 0.038101 -0.161337 -0.026692 -0.090452 -0.739409 -0.122687 16 H 0.002999 -0.031490 -0.004001 -0.008195 0.028219 -0.020695 17 H 0.003386 0.005539 -0.002683 -0.004429 -0.108465 -0.049491 18 H -0.004191 -0.060639 0.002201 -0.014367 -0.067903 0.005615 19 O 0.036606 0.116056 -0.004075 0.004050 -0.389268 0.059064 20 O 0.004991 0.041285 0.001204 0.027374 -0.292215 0.017055 21 O -0.022907 -0.019592 -0.005238 0.002843 0.004352 0.033342 22 O 0.011620 -0.002338 0.001370 -0.000749 0.006512 -0.026960 23 H -0.000883 0.000168 0.000009 0.000117 0.002812 0.004131 7 8 9 10 11 12 1 H -0.000033 0.000056 -0.005158 -0.019088 0.003446 0.000748 2 C 0.080453 0.035981 -0.043063 -0.050641 -0.004696 0.000585 3 H 0.006619 -0.004343 0.003737 -0.005663 0.000259 0.000028 4 H 0.009816 0.006360 -0.006095 -0.001092 0.000071 -0.000221 5 C -0.297981 -0.044648 0.207169 0.111648 -0.043854 -0.002593 6 C 0.525199 0.240979 -0.315967 -0.066679 0.027234 -0.015767 7 H 0.679057 0.016272 -0.091312 -0.004619 -0.026292 -0.007603 8 H 0.016272 0.436342 -0.019625 0.024286 -0.049722 -0.001723 9 C -0.091312 -0.019625 5.939244 0.357208 -0.467817 -0.008973 10 H -0.004619 0.024286 0.357208 0.689435 -0.228140 -0.014699 11 C -0.026292 -0.049722 -0.467817 -0.228140 6.704444 0.453379 12 H -0.007603 -0.001723 -0.008973 -0.014699 0.453379 0.360249 13 H -0.012620 -0.003984 -0.030882 -0.011623 0.400162 -0.000817 14 H 0.004405 -0.003682 -0.082714 -0.026781 0.478932 0.004771 15 C -0.171418 -0.053302 -0.032732 -0.013891 0.001327 0.001996 16 H -0.007140 -0.017052 0.002362 -0.000572 0.001667 0.000191 17 H -0.033866 -0.004595 0.003983 -0.000673 -0.000631 0.000090 18 H -0.013641 -0.003105 0.001331 -0.000415 0.000150 0.000089 19 O 0.017539 -0.004229 -0.007732 -0.044681 0.009940 0.000024 20 O -0.006604 -0.003911 -0.008724 0.010181 -0.001699 0.000064 21 O 0.005050 -0.004442 -0.072094 0.007026 0.006367 -0.008472 22 O -0.002282 -0.013779 -0.008565 -0.030028 -0.026919 -0.001810 23 H 0.000111 -0.000193 -0.028645 0.018071 0.004827 -0.002072 13 14 15 16 17 18 1 H -0.000011 0.001319 0.038101 0.002999 0.003386 -0.004191 2 C 0.000321 0.002854 -0.161337 -0.031490 0.005539 -0.060639 3 H -0.000272 0.000197 -0.026692 -0.004001 -0.002683 0.002201 4 H -0.000050 0.000096 -0.090452 -0.008195 -0.004429 -0.014367 5 C -0.007224 -0.001584 -0.739409 0.028219 -0.108465 -0.067903 6 C -0.002565 -0.002322 -0.122687 -0.020695 -0.049491 0.005615 7 H -0.012620 0.004405 -0.171418 -0.007140 -0.033866 -0.013641 8 H -0.003984 -0.003682 -0.053302 -0.017052 -0.004595 -0.003105 9 C -0.030882 -0.082714 -0.032732 0.002362 0.003983 0.001331 10 H -0.011623 -0.026781 -0.013891 -0.000572 -0.000673 -0.000415 11 C 0.400162 0.478932 0.001327 0.001667 -0.000631 0.000150 12 H -0.000817 0.004771 0.001996 0.000191 0.000090 0.000089 13 H 0.410547 -0.011870 0.001355 0.000194 0.000203 0.000088 14 H -0.011870 0.384908 0.000677 0.000112 -0.000065 -0.000004 15 C 0.001355 0.000677 7.382539 0.422604 0.535300 0.469821 16 H 0.000194 0.000112 0.422604 0.379781 0.003339 -0.002608 17 H 0.000203 -0.000065 0.535300 0.003339 0.416732 -0.014753 18 H 0.000088 -0.000004 0.469821 -0.002608 -0.014753 0.402423 19 O 0.000768 0.001049 0.075053 -0.003121 0.033483 -0.011435 20 O -0.000103 -0.000154 0.068449 -0.000832 0.008049 0.012923 21 O 0.010254 0.002745 -0.006013 -0.000177 0.000280 -0.001062 22 O 0.003906 -0.025427 0.002370 0.000431 0.000154 0.000029 23 H 0.001240 0.005067 -0.000438 -0.000074 -0.000016 -0.000012 19 20 21 22 23 1 H 0.036606 0.004991 -0.022907 0.011620 -0.000883 2 C 0.116056 0.041285 -0.019592 -0.002338 0.000168 3 H -0.004075 0.001204 -0.005238 0.001370 0.000009 4 H 0.004050 0.027374 0.002843 -0.000749 0.000117 5 C -0.389268 -0.292215 0.004352 0.006512 0.002812 6 C 0.059064 0.017055 0.033342 -0.026960 0.004131 7 H 0.017539 -0.006604 0.005050 -0.002282 0.000111 8 H -0.004229 -0.003911 -0.004442 -0.013779 -0.000193 9 C -0.007732 -0.008724 -0.072094 -0.008565 -0.028645 10 H -0.044681 0.010181 0.007026 -0.030028 0.018071 11 C 0.009940 -0.001699 0.006367 -0.026919 0.004827 12 H 0.000024 0.000064 -0.008472 -0.001810 -0.002072 13 H 0.000768 -0.000103 0.010254 0.003906 0.001240 14 H 0.001049 -0.000154 0.002745 -0.025427 0.005067 15 C 0.075053 0.068449 -0.006013 0.002370 -0.000438 16 H -0.003121 -0.000832 -0.000177 0.000431 -0.000074 17 H 0.033483 0.008049 0.000280 0.000154 -0.000016 18 H -0.011435 0.012923 -0.001062 0.000029 -0.000012 19 O 8.712385 -0.302432 0.000322 -0.000526 -0.000141 20 O -0.302432 8.894180 0.000604 0.000313 -0.000032 21 O 0.000322 0.000604 8.763448 -0.229255 0.041896 22 O -0.000526 0.000313 -0.229255 8.509229 0.169179 23 H -0.000141 -0.000032 0.041896 0.169179 0.612403 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.022820 -0.018331 -0.005811 -0.012868 0.010942 -0.016627 2 C -0.018331 -0.053630 0.016466 -0.006390 0.054216 -0.000884 3 H -0.005811 0.016466 -0.002133 0.009198 -0.011674 0.010448 4 H -0.012868 -0.006390 0.009198 0.006048 -0.000995 0.009036 5 C 0.010942 0.054216 -0.011674 -0.000995 0.031079 -0.125424 6 C -0.016627 -0.000884 0.010448 0.009036 -0.125424 0.183222 7 H -0.005513 -0.008812 0.002909 0.001000 -0.090270 0.054530 8 H 0.000149 0.000787 0.000841 0.000741 -0.008197 0.000390 9 C 0.007233 0.007525 -0.003508 -0.000688 -0.010245 -0.025671 10 H -0.000795 0.003665 0.000252 0.000234 -0.008682 0.002656 11 C 0.000900 -0.000851 -0.000390 -0.000250 0.010670 -0.000297 12 H 0.000064 -0.000233 -0.000043 -0.000029 0.002255 -0.000927 13 H 0.000265 0.000407 -0.000092 0.000008 0.003300 -0.001274 14 H -0.000127 -0.000133 0.000025 0.000000 -0.000477 0.000695 15 C 0.015876 0.030988 -0.015308 -0.004907 0.085758 -0.089987 16 H 0.000750 -0.004403 -0.000254 -0.001759 -0.006512 -0.006531 17 H 0.000139 0.003669 -0.000229 0.000645 0.013087 0.005352 18 H 0.001454 0.005212 -0.001859 -0.000253 0.002150 -0.009320 19 O 0.012692 -0.029038 -0.001743 -0.008998 0.056951 0.022673 20 O -0.011735 0.002619 0.002827 0.008676 -0.021293 0.001101 21 O -0.000752 -0.002203 0.000772 -0.000357 0.000427 0.001541 22 O -0.000420 -0.000197 0.000123 0.000002 0.000297 0.000366 23 H 0.000146 0.000109 -0.000034 0.000004 -0.000182 -0.000172 7 8 9 10 11 12 1 H -0.005513 0.000149 0.007233 -0.000795 0.000900 0.000064 2 C -0.008812 0.000787 0.007525 0.003665 -0.000851 -0.000233 3 H 0.002909 0.000841 -0.003508 0.000252 -0.000390 -0.000043 4 H 0.001000 0.000741 -0.000688 0.000234 -0.000250 -0.000029 5 C -0.090270 -0.008197 -0.010245 -0.008682 0.010670 0.002255 6 C 0.054530 0.000390 -0.025671 0.002656 -0.000297 -0.000927 7 H 0.046796 0.001372 0.013841 0.008414 -0.019022 -0.003141 8 H 0.001372 0.009215 -0.000867 -0.003626 0.005970 0.000152 9 C 0.013841 -0.000867 0.031913 -0.003488 -0.017881 -0.001967 10 H 0.008414 -0.003626 -0.003488 0.005072 -0.004272 -0.000039 11 C -0.019022 0.005970 -0.017881 -0.004272 0.019998 0.002141 12 H -0.003141 0.000152 -0.001967 -0.000039 0.002141 0.000800 13 H -0.004494 0.001298 -0.005497 -0.001299 0.005688 0.000999 14 H 0.000745 0.000131 0.002402 0.000464 -0.002974 -0.000578 15 C -0.003189 -0.006782 0.001782 -0.002022 0.002042 0.000457 16 H -0.003484 -0.001525 0.000863 0.000058 0.000082 0.000024 17 H 0.003005 0.001433 -0.001127 -0.000194 0.000295 0.000066 18 H -0.000377 -0.000972 0.000328 -0.000069 0.000079 0.000020 19 O 0.007578 0.003182 0.005296 0.000553 0.000633 0.000151 20 O -0.000365 -0.001212 -0.001988 0.001147 -0.000621 -0.000146 21 O 0.001415 -0.001883 0.001556 0.001619 -0.002371 -0.000255 22 O 0.000013 -0.000130 -0.000303 0.000604 -0.000236 0.000001 23 H -0.000058 0.000100 -0.000112 -0.000268 0.000339 0.000026 13 14 15 16 17 18 1 H 0.000265 -0.000127 0.015876 0.000750 0.000139 0.001454 2 C 0.000407 -0.000133 0.030988 -0.004403 0.003669 0.005212 3 H -0.000092 0.000025 -0.015308 -0.000254 -0.000229 -0.001859 4 H 0.000008 0.000000 -0.004907 -0.001759 0.000645 -0.000253 5 C 0.003300 -0.000477 0.085758 -0.006512 0.013087 0.002150 6 C -0.001274 0.000695 -0.089987 -0.006531 0.005352 -0.009320 7 H -0.004494 0.000745 -0.003189 -0.003484 0.003005 -0.000377 8 H 0.001298 0.000131 -0.006782 -0.001525 0.001433 -0.000972 9 C -0.005497 0.002402 0.001782 0.000863 -0.001127 0.000328 10 H -0.001299 0.000464 -0.002022 0.000058 -0.000194 -0.000069 11 C 0.005688 -0.002974 0.002042 0.000082 0.000295 0.000079 12 H 0.000999 -0.000578 0.000457 0.000024 0.000066 0.000020 13 H 0.001844 -0.000757 -0.000272 0.000070 -0.000016 -0.000035 14 H -0.000757 0.000554 0.000026 -0.000022 -0.000002 0.000011 15 C -0.000272 0.000026 0.026787 0.020712 -0.022300 0.003700 16 H 0.000070 -0.000022 0.020712 -0.001428 0.000229 0.003356 17 H -0.000016 -0.000002 -0.022300 0.000229 0.000676 -0.002471 18 H -0.000035 0.000011 0.003700 0.003356 -0.002471 -0.001531 19 O 0.000141 -0.000217 -0.061584 -0.000257 0.000514 -0.007461 20 O -0.000043 0.000049 0.014454 0.001592 -0.003568 0.004929 21 O -0.000370 0.000300 0.001439 -0.000044 0.000131 0.000078 22 O 0.000034 -0.000088 0.000082 -0.000007 0.000003 0.000012 23 H 0.000014 -0.000017 -0.000034 0.000002 -0.000001 -0.000005 19 20 21 22 23 1 H 0.012692 -0.011735 -0.000752 -0.000420 0.000146 2 C -0.029038 0.002619 -0.002203 -0.000197 0.000109 3 H -0.001743 0.002827 0.000772 0.000123 -0.000034 4 H -0.008998 0.008676 -0.000357 0.000002 0.000004 5 C 0.056951 -0.021293 0.000427 0.000297 -0.000182 6 C 0.022673 0.001101 0.001541 0.000366 -0.000172 7 H 0.007578 -0.000365 0.001415 0.000013 -0.000058 8 H 0.003182 -0.001212 -0.001883 -0.000130 0.000100 9 C 0.005296 -0.001988 0.001556 -0.000303 -0.000112 10 H 0.000553 0.001147 0.001619 0.000604 -0.000268 11 C 0.000633 -0.000621 -0.002371 -0.000236 0.000339 12 H 0.000151 -0.000146 -0.000255 0.000001 0.000026 13 H 0.000141 -0.000043 -0.000370 0.000034 0.000014 14 H -0.000217 0.000049 0.000300 -0.000088 -0.000017 15 C -0.061584 0.014454 0.001439 0.000082 -0.000034 16 H -0.000257 0.001592 -0.000044 -0.000007 0.000002 17 H 0.000514 -0.003568 0.000131 0.000003 -0.000001 18 H -0.007461 0.004929 0.000078 0.000012 -0.000005 19 O 0.464401 -0.175621 -0.000843 -0.000143 0.000065 20 O -0.175621 0.890153 -0.000018 0.000014 -0.000009 21 O -0.000843 -0.000018 0.000318 -0.000141 0.000052 22 O -0.000143 0.000014 -0.000141 0.000098 0.000015 23 H 0.000065 -0.000009 0.000052 0.000015 -0.000008 Mulliken charges and spin densities: 1 2 1 H 0.290005 0.000450 2 C -1.375162 0.000558 3 H 0.307269 0.000785 4 H 0.224535 -0.001901 5 C 2.090814 -0.012820 6 C -0.616946 0.014895 7 H 0.330891 0.002892 8 H 0.472058 0.000567 9 C 0.715063 -0.000604 10 H 0.301431 -0.000015 11 C -1.242437 -0.000327 12 H 0.242533 -0.000201 13 H 0.252984 -0.000080 14 H 0.267473 0.000011 15 C -1.581219 -0.002282 16 H 0.254056 0.001511 17 H 0.209127 -0.000663 18 H 0.299465 -0.003026 19 O -0.298699 0.288924 20 O -0.469965 0.710942 21 O -0.509277 0.000411 22 O -0.336474 -0.000001 23 H 0.172476 -0.000027 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.553353 -0.000108 5 C 2.090814 -0.012820 6 C 0.186003 0.018355 9 C 1.016494 -0.000620 11 C -0.479446 -0.000597 15 C -0.818572 -0.004459 19 O -0.298699 0.288924 20 O -0.469965 0.710942 21 O -0.509277 0.000411 22 O -0.163998 -0.000028 Electronic spatial extent (au): = 1773.2799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0799 Y= 1.2422 Z= 2.5031 Tot= 3.4835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4352 YY= -61.5684 ZZ= -63.7936 XY= -2.5681 XZ= 4.8510 YZ= 0.1370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8305 YY= -0.3027 ZZ= -2.5279 XY= -2.5681 XZ= 4.8510 YZ= 0.1370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.2136 YYY= -0.7372 ZZZ= -1.0200 XYY= 3.3207 XXY= -4.6081 XXZ= 13.9962 XZZ= -6.4784 YZZ= -2.4081 YYZ= -1.8908 XYZ= 2.9847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.5424 YYYY= -448.9450 ZZZZ= -328.1949 XXXY= 52.5942 XXXZ= 0.3149 YYYX= 15.8701 YYYZ= -3.0476 ZZZX= -5.2260 ZZZY= -1.4698 XXYY= -317.0152 XXZZ= -320.9012 YYZZ= -128.6385 XXYZ= -4.2248 YYXZ= -8.2167 ZZXY= 1.5160 N-N= 5.999265619443D+02 E-N=-2.457809982053D+03 KE= 5.340868286087D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.11628 -0.39831 -0.37235 2 C(13) 0.00244 2.74839 0.98069 0.91676 3 H(1) -0.00044 -1.98054 -0.70671 -0.66064 4 H(1) -0.00007 -0.30518 -0.10890 -0.10180 5 C(13) -0.00930 -10.44950 -3.72864 -3.48558 6 C(13) -0.00103 -1.15243 -0.41122 -0.38441 7 H(1) -0.00013 -0.56406 -0.20127 -0.18815 8 H(1) -0.00040 -1.76969 -0.63147 -0.59031 9 C(13) 0.00033 0.36732 0.13107 0.12252 10 H(1) 0.00014 0.61474 0.21935 0.20506 11 C(13) 0.00007 0.07579 0.02704 0.02528 12 H(1) 0.00000 -0.01272 -0.00454 -0.00424 13 H(1) 0.00003 0.11626 0.04148 0.03878 14 H(1) 0.00001 0.03065 0.01094 0.01022 15 C(13) 0.00337 3.78815 1.35171 1.26359 16 H(1) -0.00034 -1.49752 -0.53435 -0.49952 17 H(1) -0.00022 -0.99568 -0.35528 -0.33212 18 H(1) -0.00018 -0.79396 -0.28331 -0.26484 19 O(17) 0.03954 -23.96694 -8.55200 -7.99451 20 O(17) 0.04010 -24.30734 -8.67346 -8.10806 21 O(17) 0.00023 -0.14114 -0.05036 -0.04708 22 O(17) 0.00002 -0.00934 -0.00333 -0.00311 23 H(1) 0.00000 0.01578 0.00563 0.00526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001365 0.002875 -0.004240 2 Atom -0.010120 0.016974 -0.006854 3 Atom -0.001887 0.000064 0.001822 4 Atom -0.005786 0.006551 -0.000765 5 Atom -0.004089 -0.006146 0.010235 6 Atom 0.001983 -0.004019 0.002036 7 Atom 0.001004 -0.001415 0.000411 8 Atom 0.000421 -0.002341 0.001920 9 Atom 0.004803 -0.003443 -0.001360 10 Atom 0.009802 -0.005087 -0.004715 11 Atom 0.002176 -0.000903 -0.001273 12 Atom 0.001827 -0.000325 -0.001502 13 Atom 0.001147 -0.000618 -0.000529 14 Atom 0.001653 -0.000765 -0.000888 15 Atom 0.004592 -0.015281 0.010688 16 Atom -0.002694 -0.003507 0.006201 17 Atom -0.004886 -0.002203 0.007089 18 Atom -0.004505 -0.007987 0.012492 19 Atom -0.077991 0.395733 -0.317742 20 Atom -0.107619 0.746074 -0.638454 21 Atom 0.002804 -0.002346 -0.000458 22 Atom 0.001819 -0.000795 -0.001024 23 Atom 0.001126 -0.000564 -0.000562 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007443 -0.002634 -0.002938 2 Atom 0.001718 -0.005392 -0.007703 3 Atom 0.001909 -0.003023 -0.003699 4 Atom 0.002221 -0.002753 -0.010040 5 Atom 0.001823 -0.008079 -0.004245 6 Atom -0.000946 -0.007275 0.001514 7 Atom -0.004489 -0.005593 0.004584 8 Atom -0.000270 -0.003515 0.000577 9 Atom -0.000835 -0.003400 0.000908 10 Atom 0.000270 -0.000314 0.000247 11 Atom -0.001267 -0.000815 0.000322 12 Atom -0.001973 -0.000366 0.000230 13 Atom -0.000791 -0.000918 0.000362 14 Atom -0.000582 -0.000207 0.000054 15 Atom -0.001436 0.012862 -0.000628 16 Atom 0.000147 -0.000558 -0.001308 17 Atom 0.001124 0.002043 0.005692 18 Atom -0.001935 0.006034 -0.002118 19 Atom 0.996973 0.596307 0.736809 20 Atom 1.785692 1.108955 1.370547 21 Atom 0.001002 -0.002966 -0.000216 22 Atom 0.000650 -0.000507 -0.000282 23 Atom 0.000370 -0.000374 -0.000076 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.862 -1.021 -0.955 0.6979 -0.6938 -0.1777 1 H(1) Bbb -0.0053 -2.819 -1.006 -0.940 0.3052 0.0637 0.9501 Bcc 0.0106 5.681 2.027 1.895 0.6479 0.7173 -0.2562 Baa -0.0145 -1.946 -0.694 -0.649 0.7519 0.1177 0.6487 2 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 -0.6502 0.2950 0.7002 Bcc 0.0196 2.629 0.938 0.877 0.1090 0.9482 -0.2984 Baa -0.0036 -1.918 -0.684 -0.640 0.8323 0.1142 0.5425 3 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 -0.3846 0.8236 0.4167 Bcc 0.0063 3.358 1.198 1.120 -0.3992 -0.5555 0.7294 Baa -0.0083 -4.419 -1.577 -1.474 0.4453 0.4552 0.7710 4 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 0.8794 -0.3842 -0.2810 Bcc 0.0142 7.555 2.696 2.520 0.1683 0.8032 -0.5714 Baa -0.0077 -1.038 -0.370 -0.346 0.8924 0.1301 0.4320 5 C(13) Bbb -0.0072 -0.959 -0.342 -0.320 -0.2086 0.9680 0.1394 Bcc 0.0149 1.997 0.713 0.666 -0.4000 -0.2146 0.8910 Baa -0.0054 -0.725 -0.259 -0.242 0.6436 -0.3207 0.6949 6 C(13) Bbb -0.0041 -0.551 -0.197 -0.184 0.3149 0.9385 0.1415 Bcc 0.0095 1.276 0.455 0.426 -0.6976 0.1277 0.7050 Baa -0.0052 -2.767 -0.987 -0.923 -0.1107 0.7117 -0.6937 7 H(1) Bbb -0.0047 -2.533 -0.904 -0.845 0.7717 0.5014 0.3912 Bcc 0.0099 5.300 1.891 1.768 0.6262 -0.4920 -0.6047 Baa -0.0026 -1.367 -0.488 -0.456 -0.5397 0.6702 -0.5095 8 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.5637 0.7372 0.3727 Bcc 0.0048 2.571 0.917 0.857 -0.6253 0.0861 0.7756 Baa -0.0038 -0.513 -0.183 -0.171 -0.0943 0.8848 -0.4564 9 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 0.4131 0.4518 0.7907 Bcc 0.0064 0.864 0.308 0.288 0.9058 -0.1140 -0.4081 Baa -0.0052 -2.785 -0.994 -0.929 -0.0255 0.8916 -0.4522 10 H(1) Bbb -0.0046 -2.451 -0.874 -0.817 0.0109 0.4526 0.8917 Bcc 0.0098 5.236 1.868 1.747 0.9996 0.0178 -0.0213 Baa -0.0015 -0.197 -0.070 -0.066 0.1093 -0.2962 0.9488 11 C(13) Bbb -0.0014 -0.181 -0.065 -0.060 0.3765 0.8958 0.2363 Bcc 0.0028 0.378 0.135 0.126 0.9199 -0.3314 -0.2095 Baa -0.0015 -0.825 -0.294 -0.275 -0.0286 -0.2293 0.9729 12 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.5164 0.8300 0.2108 Bcc 0.0030 1.622 0.579 0.541 0.8559 -0.5085 -0.0947 Baa -0.0009 -0.502 -0.179 -0.167 0.1789 -0.5065 0.8434 13 H(1) Bbb -0.0009 -0.489 -0.175 -0.163 0.4731 0.7960 0.3777 Bcc 0.0019 0.991 0.354 0.331 0.8627 -0.3315 -0.3820 Baa -0.0009 -0.485 -0.173 -0.162 -0.0458 -0.5075 0.8604 14 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2309 0.8326 0.5034 Bcc 0.0018 0.962 0.343 0.321 0.9719 -0.2218 -0.0790 Baa -0.0154 -2.065 -0.737 -0.689 0.0823 0.9965 -0.0166 15 C(13) Bbb -0.0055 -0.741 -0.264 -0.247 0.7798 -0.0748 -0.6216 Bcc 0.0209 2.806 1.001 0.936 0.6206 -0.0382 0.7832 Baa -0.0037 -1.966 -0.702 -0.656 -0.0760 0.9890 0.1265 16 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9951 0.0672 0.0720 Bcc 0.0064 3.420 1.220 1.141 -0.0627 -0.1314 0.9893 Baa -0.0053 -2.825 -1.008 -0.942 0.9321 -0.3619 0.0125 17 H(1) Bbb -0.0049 -2.591 -0.925 -0.864 0.3282 0.8297 -0.4515 Bcc 0.0102 5.416 1.933 1.807 0.1530 0.4250 0.8922 Baa -0.0089 -4.732 -1.689 -1.578 0.4487 0.8928 -0.0383 18 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.8389 -0.4356 -0.3263 Bcc 0.0147 7.852 2.802 2.619 0.3080 -0.1143 0.9445 Baa -0.8669 62.732 22.384 20.925 0.8082 -0.5806 -0.0986 19 O(17) Bbb -0.7751 56.083 20.012 18.707 -0.1833 -0.4071 0.8948 Bcc 1.6420 -118.814 -42.396 -39.632 0.5597 0.7051 0.4354 Baa -1.5271 110.502 39.430 36.859 0.8185 -0.3871 -0.4245 20 O(17) Bbb -1.4805 107.126 38.225 35.733 0.1310 -0.5937 0.7939 Bcc 3.0076 -217.628 -77.655 -72.593 0.5593 0.7055 0.4353 Baa -0.0027 0.195 0.070 0.065 -0.3772 0.8251 -0.4205 21 O(17) Bbb -0.0020 0.145 0.052 0.048 0.3538 0.5480 0.7580 Bcc 0.0047 -0.340 -0.121 -0.113 0.8559 0.1372 -0.4986 Baa -0.0012 0.088 0.031 0.029 0.0299 0.5240 0.8512 22 O(17) Bbb -0.0009 0.062 0.022 0.021 -0.2925 0.8189 -0.4938 Bcc 0.0021 -0.150 -0.054 -0.050 0.9558 0.2342 -0.1777 Baa -0.0006 -0.343 -0.122 -0.114 0.2840 -0.6130 0.7373 23 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.0233 0.7643 0.6444 Bcc 0.0013 0.684 0.244 0.228 0.9585 0.2002 -0.2028 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.2854091 422,-1.8095948697,-0.4590642754\C,1.0273198514,-1.5347151953,0.2872580 325\H,0.6821665208,-1.9018007327,1.2524752255\H,1.97264256,-2.01386269 47,0.0413297409\C,1.215859467,-0.0309254201,0.3586295839\C,-0.05112586 85,0.7549556384,0.6858648082\H,0.1774652792,1.8157002245,0.5719254647\ H,-0.2930082661,0.5988886542,1.7392984461\C,-1.2889977005,0.4321001779 ,-0.144053863\H,-1.0019630872,0.1194706073,-1.1506767052\C,-2.25225260 95,1.6021279867,-0.2231759324\H,-1.7959645085,2.4266802408,-0.77062616 13\H,-2.5144952858,1.9513907463,0.7768642001\H,-3.1619289164,1.3162405 331,-0.7491668638\C,2.3446045384,0.3538834442,1.2998160417\H,2.1149543 249,0.0041042518,2.3058644891\H,2.4770763063,1.4353524382,1.3290232826 \H,3.2760695221,-0.1064847116,0.9764989658\O,1.5628202752,0.4691485028 ,-0.9939643768\O,2.630370289,-0.0764587834,-1.4887203581\O,-1.88219671 55,-0.6892033129,0.5134236582\O,-2.8332372929,-1.2739891373,-0.3697837 073\H,-3.6633018256,-1.0531015885,0.0635063041\\Version=EM64L-G09RevD. 01\State=2-A\HF=-537.185791\S2=0.754623\S2-1=0.\S2A=0.750014\RMSD=8.27 4e-09\RMSF=4.920e-06\Dipole=-0.8137571,0.5056178,0.9800348\Quadrupole= 2.1850824,-0.2442464,-1.9408359,-1.8120172,3.6159375,0.1019172\PG=C01 [X(C6H13O4)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 4 days 0 hours 23 minutes 38.9 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:32:12 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-p016.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2854091422,-1.8095948697,-0.4590642754 C,0,1.0273198514,-1.5347151953,0.2872580325 H,0,0.6821665208,-1.9018007327,1.2524752255 H,0,1.97264256,-2.0138626947,0.0413297409 C,0,1.215859467,-0.0309254201,0.3586295839 C,0,-0.0511258685,0.7549556384,0.6858648082 H,0,0.1774652792,1.8157002245,0.5719254647 H,0,-0.2930082661,0.5988886542,1.7392984461 C,0,-1.2889977005,0.4321001779,-0.144053863 H,0,-1.0019630872,0.1194706073,-1.1506767052 C,0,-2.2522526095,1.6021279867,-0.2231759324 H,0,-1.7959645085,2.4266802408,-0.7706261613 H,0,-2.5144952858,1.9513907463,0.7768642001 H,0,-3.1619289164,1.3162405331,-0.7491668638 C,0,2.3446045384,0.3538834442,1.2998160417 H,0,2.1149543249,0.0041042518,2.3058644891 H,0,2.4770763063,1.4353524382,1.3290232826 H,0,3.2760695221,-0.1064847116,0.9764989658 O,0,1.5628202752,0.4691485028,-0.9939643768 O,0,2.630370289,-0.0764587834,-1.4887203581 O,0,-1.8821967155,-0.6892033129,0.5134236582 O,0,-2.8332372929,-1.2739891373,-0.3697837073 H,0,-3.6633018256,-1.0531015885,0.0635063041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5172 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5264 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5192 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4832 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5249 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5176 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4288 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.297 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4236 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.962 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.8693 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0429 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.5633 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1072 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.3807 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8256 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.6598 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.8711 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.6831 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.7004 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.4789 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.804 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7134 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4858 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6232 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6235 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.6073 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.357 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.4134 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.3581 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 104.6398 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.8383 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.9695 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.4397 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1053 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5797 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.6704 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.59 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8018 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0209 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5187 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9916 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1669 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6264 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.599 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.887 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4897 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.3159 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.6934 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 58.4447 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -174.441 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -55.5239 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.8155 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 66.2989 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -174.7841 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.4694 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -53.4162 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 65.5008 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -172.2321 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 72.7159 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -49.9023 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 60.0572 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -54.9947 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -177.613 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -54.6764 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -169.7283 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 67.6534 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -60.9001 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.1678 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.4854 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 68.32 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -51.6121 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.2945 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.6639 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.7318 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.9507 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -58.0083 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.7392 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 63.4326 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -30.8523 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -153.8509 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 85.0888 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 91.01 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -31.9885 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -153.0489 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -153.5374 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 83.464 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -37.5963 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 65.6974 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -54.3069 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -175.2201 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -57.6238 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -177.628 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 61.4587 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -177.2297 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 62.766 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -58.1472 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -165.076 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -47.4496 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 73.2579 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -110.2381 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 0.285409 -1.809595 -0.459064 2 6 0 1.027320 -1.534715 0.287258 3 1 0 0.682167 -1.901801 1.252475 4 1 0 1.972643 -2.013863 0.041330 5 6 0 1.215859 -0.030925 0.358630 6 6 0 -0.051126 0.754956 0.685865 7 1 0 0.177465 1.815700 0.571925 8 1 0 -0.293008 0.598889 1.739298 9 6 0 -1.288998 0.432100 -0.144054 10 1 0 -1.001963 0.119471 -1.150677 11 6 0 -2.252253 1.602128 -0.223176 12 1 0 -1.795965 2.426680 -0.770626 13 1 0 -2.514495 1.951391 0.776864 14 1 0 -3.161929 1.316241 -0.749167 15 6 0 2.344605 0.353883 1.299816 16 1 0 2.114954 0.004104 2.305864 17 1 0 2.477076 1.435352 1.329023 18 1 0 3.276070 -0.106485 0.976499 19 8 0 1.562820 0.469149 -0.993964 20 8 0 2.630370 -0.076459 -1.488720 21 8 0 -1.882197 -0.689203 0.513424 22 8 0 -2.833237 -1.273989 -0.369784 23 1 0 -3.663302 -1.053102 0.063506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087652 0.000000 3 H 1.759342 1.088819 0.000000 4 H 1.771687 1.087979 1.773347 0.000000 5 C 2.167493 1.517242 2.141019 2.146029 0.000000 6 C 2.828611 2.562133 2.813738 3.489616 1.526415 7 H 3.770591 3.468223 3.812832 4.262598 2.129268 8 H 3.311821 2.898957 2.727895 3.852628 2.139999 9 C 2.757387 3.069156 3.358999 4.081103 2.596419 10 H 2.420113 2.986968 3.563281 3.849710 2.686887 11 C 4.258547 4.566829 4.802695 5.567324 3.877262 12 H 4.730245 4.978223 5.382362 5.880484 4.047978 13 H 4.848917 4.993706 5.029109 6.033130 4.245002 14 H 4.662526 5.172227 5.398095 6.170761 4.712441 15 C 3.466206 2.515416 2.802508 2.707095 1.519202 16 H 3.779097 2.761464 2.606719 3.036538 2.145069 17 H 4.304689 3.465310 3.790007 3.716140 2.163863 18 H 3.729005 2.751685 3.166647 2.492299 2.152194 19 O 2.666565 2.437983 3.382816 2.721237 1.483228 20 O 3.092377 2.801853 3.826424 2.554837 2.327148 21 O 2.626695 3.038310 2.931305 4.103338 3.171000 22 O 3.165565 3.924740 3.922236 4.879847 4.297788 23 H 4.054341 4.720588 4.584434 5.717292 4.993812 6 7 8 9 10 6 C 0.000000 7 H 1.091061 0.000000 8 H 1.092056 1.750639 0.000000 9 C 1.524902 2.139507 2.137014 0.000000 10 H 2.163520 2.689908 3.014036 1.092436 0.000000 11 C 2.527650 2.565410 2.948972 1.517592 2.149827 12 H 2.821434 2.463771 3.449554 2.151269 2.469432 13 H 2.740060 2.703158 2.773183 2.158281 3.059264 14 H 3.471520 3.625782 3.864940 2.157716 2.501784 15 C 2.505458 2.713526 2.685177 3.910747 4.154441 16 H 2.807148 3.168957 2.544219 4.215705 4.655766 17 H 2.695997 2.450729 2.922562 4.166508 4.470366 18 H 3.449170 3.668763 3.717221 4.731337 4.783042 19 O 2.346984 2.486850 3.306306 2.976002 2.593250 20 O 3.551125 3.720654 4.407079 4.174710 3.653287 21 O 2.338408 3.243481 2.384842 1.428805 2.048901 22 O 3.601549 4.415578 3.795874 2.312222 2.430039 23 H 4.087079 4.820789 4.110502 2.808242 3.151490 11 12 13 14 15 11 C 0.000000 12 H 1.089856 0.000000 13 H 1.091254 1.771133 0.000000 14 H 1.088995 1.760510 1.775206 0.000000 15 C 5.000871 5.072231 5.141630 5.953686 0.000000 16 H 5.293602 5.534343 5.249911 6.237020 1.089595 17 H 4.980330 4.863141 5.048461 6.010944 1.089944 18 H 5.909393 5.932529 6.148605 6.815416 1.088163 19 O 4.053707 3.894001 4.685870 4.806324 2.426088 20 O 5.315944 5.135543 5.976177 6.003106 2.835982 21 O 2.435102 3.371194 2.727992 2.693261 4.424058 22 O 2.937871 3.864138 3.437946 2.638420 5.678695 23 H 3.020512 4.036286 3.294785 2.554524 6.293092 16 17 18 19 20 16 H 0.000000 17 H 1.770261 0.000000 18 H 1.768511 1.771983 0.000000 19 O 3.377867 2.676880 2.673818 0.000000 20 O 3.830277 3.201367 2.548556 1.296971 0.000000 21 O 4.435170 4.917540 5.211690 3.934735 4.974666 22 O 5.768641 6.198863 6.363896 4.770058 5.704131 23 H 6.287615 6.745234 7.062897 5.545074 6.555421 21 22 23 21 O 0.000000 22 O 1.423555 0.000000 23 H 1.872747 0.962049 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 0.273410 -1.796474 -0.507313 2 6 0 1.011091 -1.543260 0.250774 3 1 0 0.655977 -1.929706 1.204755 4 1 0 1.955295 -2.022879 0.001488 5 6 0 1.208542 -0.042709 0.357478 6 6 0 -0.056018 0.743818 0.692451 7 1 0 0.180158 1.805351 0.604226 8 1 0 -0.307236 0.565680 1.740183 9 6 0 -1.289275 0.447737 -0.154155 10 1 0 -0.996236 0.155962 -1.165299 11 6 0 -2.244470 1.625471 -0.214401 12 1 0 -1.778658 2.459146 -0.739560 13 1 0 -2.512435 1.953857 0.791181 14 1 0 -3.151728 1.357387 -0.753774 15 6 0 2.332185 0.313514 1.315865 16 1 0 2.092352 -0.057297 2.311957 17 1 0 2.471240 1.393171 1.370464 18 1 0 3.263264 -0.145501 0.989528 19 8 0 1.569378 0.485386 -0.980760 20 8 0 2.637359 -0.055873 -1.479347 21 8 0 -1.894737 -0.684193 0.473246 22 8 0 -2.842406 -1.242795 -0.430300 23 1 0 -3.674474 -1.026325 0.001374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217021 0.7476104 0.7125197 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 599.9420982950 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 599.9265619443 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p016.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) = -537.185790979 A.U. after 1 cycles NFock= 1 Conv=0.71D-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 0.13035401D+03 **** Warning!!: The largest beta MO coefficient is 0.12613921D+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= 7.29D+01 1.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.30D+00 3.75D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.83D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-02 1.82D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D-04 1.86D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.64D-06 1.31D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-08 1.03D-05. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-10 7.53D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.57D-12 7.11D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.31D-14 8.14D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.96D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 72 vectors. Isotropic polarizability for W= 0.000000 94.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36561 -19.31744 -19.31624 -19.31531 -10.36392 Alpha occ. eigenvalues -- -10.34951 -10.30208 -10.28604 -10.28462 -10.27841 Alpha occ. eigenvalues -- -1.30212 -1.24183 -1.02937 -0.99148 -0.88815 Alpha occ. eigenvalues -- -0.86677 -0.80386 -0.80232 -0.70295 -0.67311 Alpha occ. eigenvalues -- -0.64444 -0.60394 -0.59727 -0.58892 -0.56438 Alpha occ. eigenvalues -- -0.56102 -0.53652 -0.51278 -0.50716 -0.49222 Alpha occ. eigenvalues -- -0.48233 -0.47545 -0.47447 -0.46768 -0.45239 Alpha occ. eigenvalues -- -0.43163 -0.42062 -0.39835 -0.36053 -0.35974 Alpha occ. eigenvalues -- -0.35592 Alpha virt. eigenvalues -- 0.02674 0.03245 0.03776 0.04237 0.04982 Alpha virt. eigenvalues -- 0.05357 0.05504 0.06107 0.07004 0.07334 Alpha virt. eigenvalues -- 0.07671 0.08114 0.08889 0.09732 0.10059 Alpha virt. eigenvalues -- 0.10744 0.11332 0.11465 0.12093 0.12518 Alpha virt. eigenvalues -- 0.12902 0.13206 0.13557 0.13773 0.14313 Alpha virt. eigenvalues -- 0.14419 0.14686 0.15206 0.15585 0.16345 Alpha virt. eigenvalues -- 0.16657 0.17667 0.17720 0.18057 0.18435 Alpha virt. eigenvalues -- 0.19137 0.19764 0.19973 0.20195 0.20486 Alpha virt. eigenvalues -- 0.20937 0.21238 0.22208 0.22550 0.23125 Alpha virt. eigenvalues -- 0.23529 0.23874 0.24253 0.24726 0.24996 Alpha virt. eigenvalues -- 0.25225 0.26634 0.26727 0.26963 0.27552 Alpha virt. eigenvalues -- 0.28180 0.28312 0.29027 0.29223 0.29695 Alpha virt. eigenvalues -- 0.30405 0.30965 0.31212 0.31854 0.32483 Alpha virt. eigenvalues -- 0.33341 0.33592 0.34127 0.34362 0.34623 Alpha virt. eigenvalues -- 0.34976 0.35619 0.35898 0.36537 0.36871 Alpha virt. eigenvalues -- 0.37014 0.37553 0.38088 0.38404 0.38804 Alpha virt. eigenvalues -- 0.39386 0.39538 0.39899 0.40251 0.40460 Alpha virt. eigenvalues -- 0.41093 0.41511 0.41877 0.42070 0.42711 Alpha virt. eigenvalues -- 0.42830 0.43400 0.43646 0.44294 0.44430 Alpha virt. eigenvalues -- 0.44963 0.45783 0.45849 0.46358 0.46902 Alpha virt. eigenvalues -- 0.47477 0.47711 0.47995 0.48569 0.49106 Alpha virt. eigenvalues -- 0.49298 0.50075 0.50388 0.51200 0.51322 Alpha virt. eigenvalues -- 0.51461 0.52067 0.52758 0.53521 0.53748 Alpha virt. eigenvalues -- 0.54461 0.54706 0.55081 0.56140 0.56465 Alpha virt. eigenvalues -- 0.56808 0.57228 0.57425 0.58420 0.59114 Alpha virt. eigenvalues -- 0.60368 0.60451 0.61048 0.61525 0.62003 Alpha virt. eigenvalues -- 0.62922 0.63557 0.63662 0.64368 0.64706 Alpha virt. eigenvalues -- 0.65796 0.66131 0.66268 0.67025 0.68412 Alpha virt. eigenvalues -- 0.69180 0.69376 0.70032 0.70578 0.70772 Alpha virt. eigenvalues -- 0.72369 0.72681 0.73259 0.73387 0.73717 Alpha virt. eigenvalues -- 0.74779 0.75037 0.75408 0.76612 0.77437 Alpha virt. eigenvalues -- 0.78205 0.78607 0.79122 0.79886 0.80146 Alpha virt. eigenvalues -- 0.80936 0.81745 0.82044 0.82811 0.82968 Alpha virt. eigenvalues -- 0.83663 0.84015 0.84903 0.85382 0.86043 Alpha virt. eigenvalues -- 0.86333 0.86731 0.87520 0.88088 0.88764 Alpha virt. eigenvalues -- 0.89375 0.89673 0.90533 0.90656 0.91732 Alpha virt. eigenvalues -- 0.91899 0.92688 0.92956 0.93373 0.93795 Alpha virt. eigenvalues -- 0.94141 0.94479 0.95179 0.96077 0.96488 Alpha virt. eigenvalues -- 0.97324 0.97578 0.98244 0.98653 0.99556 Alpha virt. eigenvalues -- 0.99757 0.99981 1.01376 1.01747 1.01907 Alpha virt. eigenvalues -- 1.02673 1.03020 1.04265 1.04408 1.04718 Alpha virt. eigenvalues -- 1.05621 1.06123 1.06550 1.06836 1.07577 Alpha virt. eigenvalues -- 1.07683 1.09277 1.09669 1.10785 1.11560 Alpha virt. eigenvalues -- 1.11818 1.12234 1.12987 1.14061 1.14225 Alpha virt. eigenvalues -- 1.14802 1.15253 1.15670 1.16469 1.17261 Alpha virt. eigenvalues -- 1.18023 1.18807 1.19429 1.19638 1.20060 Alpha virt. eigenvalues -- 1.21074 1.21283 1.22781 1.23491 1.24089 Alpha virt. eigenvalues -- 1.24601 1.26065 1.26151 1.27790 1.28032 Alpha virt. eigenvalues -- 1.28896 1.29897 1.30760 1.31632 1.31959 Alpha virt. eigenvalues -- 1.32904 1.33139 1.33710 1.33789 1.34520 Alpha virt. eigenvalues -- 1.36230 1.36389 1.36963 1.38142 1.38448 Alpha virt. eigenvalues -- 1.39482 1.40347 1.40488 1.41258 1.42010 Alpha virt. eigenvalues -- 1.42869 1.43507 1.44071 1.44434 1.45190 Alpha virt. eigenvalues -- 1.45593 1.46631 1.47179 1.47531 1.47632 Alpha virt. eigenvalues -- 1.48801 1.49436 1.50414 1.51958 1.52456 Alpha virt. eigenvalues -- 1.52703 1.53348 1.53583 1.54338 1.54748 Alpha virt. eigenvalues -- 1.56048 1.56847 1.57452 1.57935 1.58867 Alpha virt. eigenvalues -- 1.59134 1.60419 1.60936 1.61065 1.61600 Alpha virt. eigenvalues -- 1.62162 1.62223 1.63091 1.63500 1.64356 Alpha virt. eigenvalues -- 1.65561 1.66226 1.67061 1.67371 1.68342 Alpha virt. eigenvalues -- 1.68640 1.69958 1.70397 1.70854 1.71592 Alpha virt. eigenvalues -- 1.71846 1.72151 1.73515 1.73608 1.74534 Alpha virt. eigenvalues -- 1.74625 1.76680 1.77377 1.78214 1.78493 Alpha virt. eigenvalues -- 1.79261 1.79850 1.81158 1.81555 1.82075 Alpha virt. eigenvalues -- 1.82291 1.83452 1.84491 1.85536 1.86230 Alpha virt. eigenvalues -- 1.87030 1.88550 1.89533 1.89847 1.90576 Alpha virt. eigenvalues -- 1.90820 1.91774 1.92199 1.93745 1.94253 Alpha virt. eigenvalues -- 1.95059 1.96110 1.96998 1.97776 1.98967 Alpha virt. eigenvalues -- 1.99435 2.00005 2.01884 2.02178 2.03144 Alpha virt. eigenvalues -- 2.03516 2.04192 2.06020 2.07296 2.08165 Alpha virt. eigenvalues -- 2.08291 2.08981 2.09850 2.10280 2.11669 Alpha virt. eigenvalues -- 2.12584 2.13231 2.13792 2.14861 2.15360 Alpha virt. eigenvalues -- 2.16800 2.17200 2.18261 2.18546 2.19681 Alpha virt. eigenvalues -- 2.20431 2.22053 2.22674 2.23294 2.23455 Alpha virt. eigenvalues -- 2.24989 2.25856 2.26384 2.27456 2.28574 Alpha virt. eigenvalues -- 2.29859 2.30706 2.31541 2.32153 2.33467 Alpha virt. eigenvalues -- 2.34085 2.35413 2.35977 2.36760 2.39094 Alpha virt. eigenvalues -- 2.40095 2.40597 2.40969 2.42484 2.44084 Alpha virt. eigenvalues -- 2.45783 2.46585 2.47337 2.49428 2.50780 Alpha virt. eigenvalues -- 2.51521 2.52052 2.53389 2.55294 2.56300 Alpha virt. eigenvalues -- 2.56747 2.57346 2.60573 2.62035 2.63994 Alpha virt. eigenvalues -- 2.64622 2.66455 2.67614 2.69691 2.70206 Alpha virt. eigenvalues -- 2.72646 2.73135 2.76238 2.76542 2.78191 Alpha virt. eigenvalues -- 2.78688 2.79844 2.82175 2.82877 2.84870 Alpha virt. eigenvalues -- 2.89330 2.90325 2.93666 2.94701 2.97572 Alpha virt. eigenvalues -- 2.98268 3.01008 3.01740 3.02609 3.05790 Alpha virt. eigenvalues -- 3.07253 3.07699 3.09870 3.12518 3.12814 Alpha virt. eigenvalues -- 3.17064 3.19125 3.22682 3.23918 3.24168 Alpha virt. eigenvalues -- 3.26483 3.27154 3.27863 3.28271 3.30045 Alpha virt. eigenvalues -- 3.31811 3.32621 3.34969 3.37162 3.37811 Alpha virt. eigenvalues -- 3.38708 3.39997 3.41056 3.43204 3.44210 Alpha virt. eigenvalues -- 3.45577 3.45771 3.46682 3.48877 3.49919 Alpha virt. eigenvalues -- 3.50912 3.51956 3.53401 3.54753 3.55310 Alpha virt. eigenvalues -- 3.56363 3.57483 3.57915 3.59139 3.59519 Alpha virt. eigenvalues -- 3.60294 3.61914 3.62810 3.64114 3.64446 Alpha virt. eigenvalues -- 3.65491 3.67243 3.67674 3.68919 3.70539 Alpha virt. eigenvalues -- 3.71488 3.72535 3.73383 3.73835 3.75293 Alpha virt. eigenvalues -- 3.75808 3.76295 3.77786 3.78812 3.80764 Alpha virt. eigenvalues -- 3.81521 3.81618 3.83197 3.85562 3.87049 Alpha virt. eigenvalues -- 3.87217 3.88207 3.89386 3.92059 3.92748 Alpha virt. eigenvalues -- 3.92928 3.94126 3.94960 3.97335 3.98258 Alpha virt. eigenvalues -- 3.99178 3.99508 4.00438 4.01974 4.02737 Alpha virt. eigenvalues -- 4.03896 4.04673 4.05847 4.06679 4.08730 Alpha virt. eigenvalues -- 4.09098 4.11052 4.11458 4.13234 4.14884 Alpha virt. eigenvalues -- 4.15193 4.15549 4.16444 4.18367 4.19187 Alpha virt. eigenvalues -- 4.20254 4.21342 4.22709 4.23370 4.26788 Alpha virt. eigenvalues -- 4.27588 4.27973 4.29083 4.30740 4.32093 Alpha virt. eigenvalues -- 4.33089 4.34993 4.35242 4.37966 4.39014 Alpha virt. eigenvalues -- 4.39391 4.41081 4.43684 4.43888 4.45186 Alpha virt. eigenvalues -- 4.46884 4.47843 4.50310 4.51688 4.53165 Alpha virt. eigenvalues -- 4.53827 4.55258 4.57159 4.57589 4.58262 Alpha virt. eigenvalues -- 4.58593 4.60799 4.62351 4.63426 4.64448 Alpha virt. eigenvalues -- 4.65891 4.67224 4.67277 4.68088 4.68401 Alpha virt. eigenvalues -- 4.70564 4.71665 4.74007 4.75038 4.76822 Alpha virt. eigenvalues -- 4.77024 4.78129 4.79347 4.81995 4.83981 Alpha virt. eigenvalues -- 4.84569 4.86134 4.87869 4.90380 4.91596 Alpha virt. eigenvalues -- 4.93354 4.94831 4.96373 4.97347 4.98582 Alpha virt. eigenvalues -- 4.98936 5.01532 5.02943 5.05033 5.07797 Alpha virt. eigenvalues -- 5.09212 5.09601 5.11421 5.12011 5.12866 Alpha virt. eigenvalues -- 5.13499 5.15953 5.16479 5.18950 5.19799 Alpha virt. eigenvalues -- 5.20110 5.21012 5.21758 5.23039 5.25530 Alpha virt. eigenvalues -- 5.26311 5.27423 5.28325 5.28507 5.30123 Alpha virt. eigenvalues -- 5.31671 5.33527 5.35468 5.38937 5.40229 Alpha virt. eigenvalues -- 5.41158 5.43882 5.44403 5.48777 5.49763 Alpha virt. eigenvalues -- 5.52677 5.53546 5.53817 5.56350 5.58933 Alpha virt. eigenvalues -- 5.60716 5.62635 5.64524 5.65735 5.69308 Alpha virt. eigenvalues -- 5.71548 5.79307 5.80854 5.82668 5.84240 Alpha virt. eigenvalues -- 5.85983 5.88805 5.91050 5.91448 5.93462 Alpha virt. eigenvalues -- 5.94300 5.96221 5.97593 6.00678 6.04674 Alpha virt. eigenvalues -- 6.06198 6.07184 6.07956 6.09618 6.12739 Alpha virt. eigenvalues -- 6.17637 6.20679 6.27093 6.27984 6.29524 Alpha virt. eigenvalues -- 6.30437 6.32705 6.34582 6.41613 6.46403 Alpha virt. eigenvalues -- 6.46720 6.49453 6.50461 6.52769 6.58077 Alpha virt. eigenvalues -- 6.60113 6.60956 6.63466 6.65445 6.66513 Alpha virt. eigenvalues -- 6.66917 6.70060 6.72345 6.73665 6.75614 Alpha virt. eigenvalues -- 6.78648 6.80772 6.83188 6.83866 6.85393 Alpha virt. eigenvalues -- 6.90314 6.93534 6.94682 6.95491 7.00926 Alpha virt. eigenvalues -- 7.01882 7.04901 7.09615 7.09931 7.14413 Alpha virt. eigenvalues -- 7.19921 7.21653 7.24312 7.29722 7.33524 Alpha virt. eigenvalues -- 7.36253 7.38656 7.43805 7.48325 7.52332 Alpha virt. eigenvalues -- 7.59398 7.76024 7.85004 7.87737 8.02703 Alpha virt. eigenvalues -- 8.22539 8.37291 8.41630 13.73389 15.36100 Alpha virt. eigenvalues -- 15.67239 16.00357 17.61436 17.82827 17.97671 Alpha virt. eigenvalues -- 18.59316 18.66838 19.79001 Beta occ. eigenvalues -- -19.35659 -19.31743 -19.31531 -19.29948 -10.36426 Beta occ. eigenvalues -- -10.34949 -10.30208 -10.28583 -10.28462 -10.27824 Beta occ. eigenvalues -- -1.27344 -1.24181 -1.02877 -0.97112 -0.87420 Beta occ. eigenvalues -- -0.85958 -0.80262 -0.80165 -0.70176 -0.66364 Beta occ. eigenvalues -- -0.64382 -0.59973 -0.58038 -0.56854 -0.56325 Beta occ. eigenvalues -- -0.54008 -0.53052 -0.50830 -0.49682 -0.48943 Beta occ. eigenvalues -- -0.47845 -0.47436 -0.46796 -0.46179 -0.44753 Beta occ. eigenvalues -- -0.42579 -0.41486 -0.39827 -0.35863 -0.34078 Beta virt. eigenvalues -- -0.02507 0.02675 0.03260 0.03789 0.04254 Beta virt. eigenvalues -- 0.05012 0.05372 0.05523 0.06150 0.07040 Beta virt. eigenvalues -- 0.07352 0.07684 0.08117 0.08918 0.09766 Beta virt. eigenvalues -- 0.10092 0.10770 0.11359 0.11505 0.12165 Beta virt. eigenvalues -- 0.12559 0.12942 0.13253 0.13607 0.13788 Beta virt. eigenvalues -- 0.14374 0.14454 0.14766 0.15271 0.15623 Beta virt. eigenvalues -- 0.16367 0.16709 0.17679 0.17746 0.18094 Beta virt. eigenvalues -- 0.18607 0.19235 0.19905 0.20136 0.20235 Beta virt. eigenvalues -- 0.20590 0.21037 0.21304 0.22314 0.22570 Beta virt. eigenvalues -- 0.23215 0.23573 0.24007 0.24310 0.24820 Beta virt. eigenvalues -- 0.25131 0.25554 0.26798 0.26832 0.27029 Beta virt. eigenvalues -- 0.27626 0.28227 0.28488 0.29098 0.29386 Beta virt. eigenvalues -- 0.29812 0.30561 0.31087 0.31430 0.31901 Beta virt. eigenvalues -- 0.32647 0.33356 0.33617 0.34256 0.34395 Beta virt. eigenvalues -- 0.34631 0.35020 0.35653 0.35943 0.36546 Beta virt. eigenvalues -- 0.36894 0.37038 0.37595 0.38128 0.38408 Beta virt. eigenvalues -- 0.38822 0.39405 0.39567 0.39912 0.40269 Beta virt. eigenvalues -- 0.40468 0.41116 0.41539 0.41895 0.42104 Beta virt. eigenvalues -- 0.42774 0.42916 0.43451 0.43664 0.44345 Beta virt. eigenvalues -- 0.44445 0.44998 0.45802 0.45866 0.46414 Beta virt. eigenvalues -- 0.46961 0.47515 0.47729 0.48004 0.48579 Beta virt. eigenvalues -- 0.49119 0.49305 0.50129 0.50431 0.51207 Beta virt. eigenvalues -- 0.51347 0.51491 0.52094 0.52780 0.53571 Beta virt. eigenvalues -- 0.53794 0.54481 0.54740 0.55121 0.56156 Beta virt. eigenvalues -- 0.56507 0.56831 0.57242 0.57440 0.58461 Beta virt. eigenvalues -- 0.59138 0.60409 0.60469 0.61075 0.61566 Beta virt. eigenvalues -- 0.62022 0.62976 0.63586 0.63743 0.64384 Beta virt. eigenvalues -- 0.64729 0.65836 0.66164 0.66294 0.67157 Beta virt. eigenvalues -- 0.68447 0.69250 0.69581 0.70069 0.70646 Beta virt. eigenvalues -- 0.70813 0.72385 0.72705 0.73415 0.73443 Beta virt. eigenvalues -- 0.73841 0.74828 0.75072 0.75474 0.76649 Beta virt. eigenvalues -- 0.77587 0.78226 0.78675 0.79196 0.79972 Beta virt. eigenvalues -- 0.80234 0.81002 0.81826 0.82112 0.82981 Beta virt. eigenvalues -- 0.83272 0.83710 0.84089 0.84962 0.85406 Beta virt. eigenvalues -- 0.86098 0.86361 0.86814 0.87614 0.88102 Beta virt. eigenvalues -- 0.88781 0.89417 0.89760 0.90650 0.90737 Beta virt. eigenvalues -- 0.91788 0.91912 0.92808 0.92961 0.93418 Beta virt. eigenvalues -- 0.93875 0.94195 0.94529 0.95243 0.96128 Beta virt. eigenvalues -- 0.96562 0.97380 0.97735 0.98294 0.98841 Beta virt. eigenvalues -- 0.99604 0.99807 1.00006 1.01401 1.01858 Beta virt. eigenvalues -- 1.01938 1.02797 1.03070 1.04339 1.04467 Beta virt. eigenvalues -- 1.04791 1.05745 1.06201 1.06662 1.06857 Beta virt. eigenvalues -- 1.07608 1.07752 1.09336 1.09777 1.10854 Beta virt. eigenvalues -- 1.11645 1.11885 1.12255 1.12995 1.14106 Beta virt. eigenvalues -- 1.14239 1.14807 1.15315 1.15699 1.16497 Beta virt. eigenvalues -- 1.17280 1.18052 1.18826 1.19469 1.19675 Beta virt. eigenvalues -- 1.20105 1.21099 1.21360 1.22825 1.23509 Beta virt. eigenvalues -- 1.24130 1.24640 1.26086 1.26184 1.27827 Beta virt. eigenvalues -- 1.28088 1.28954 1.29951 1.30817 1.31665 Beta virt. eigenvalues -- 1.31987 1.32950 1.33161 1.33786 1.33819 Beta virt. eigenvalues -- 1.34562 1.36394 1.36454 1.37043 1.38291 Beta virt. eigenvalues -- 1.38503 1.39626 1.40390 1.40516 1.41290 Beta virt. eigenvalues -- 1.42056 1.42924 1.43575 1.44189 1.44509 Beta virt. eigenvalues -- 1.45304 1.45813 1.46661 1.47219 1.47619 Beta virt. eigenvalues -- 1.47758 1.48830 1.49492 1.50498 1.52013 Beta virt. eigenvalues -- 1.52608 1.52803 1.53507 1.53712 1.54517 Beta virt. eigenvalues -- 1.54880 1.56140 1.56884 1.57506 1.57970 Beta virt. eigenvalues -- 1.58891 1.59220 1.60443 1.60960 1.61114 Beta virt. eigenvalues -- 1.61680 1.62198 1.62269 1.63176 1.63534 Beta virt. eigenvalues -- 1.64395 1.65650 1.66298 1.67089 1.67567 Beta virt. eigenvalues -- 1.68365 1.68699 1.70023 1.70458 1.70902 Beta virt. eigenvalues -- 1.71650 1.71935 1.72359 1.73549 1.73704 Beta virt. eigenvalues -- 1.74605 1.74697 1.76817 1.77414 1.78318 Beta virt. eigenvalues -- 1.78572 1.79361 1.79881 1.81244 1.81622 Beta virt. eigenvalues -- 1.82147 1.82370 1.83470 1.84619 1.85562 Beta virt. eigenvalues -- 1.86357 1.87143 1.88622 1.89568 1.89895 Beta virt. eigenvalues -- 1.90644 1.90969 1.91831 1.92278 1.93794 Beta virt. eigenvalues -- 1.94361 1.95249 1.96337 1.97121 1.97884 Beta virt. eigenvalues -- 1.99035 1.99564 2.00204 2.02004 2.02331 Beta virt. eigenvalues -- 2.03246 2.03581 2.04424 2.06212 2.07407 Beta virt. eigenvalues -- 2.08297 2.08472 2.09069 2.09978 2.10693 Beta virt. eigenvalues -- 2.11774 2.12770 2.13379 2.13969 2.15098 Beta virt. eigenvalues -- 2.15484 2.16920 2.17817 2.18395 2.18718 Beta virt. eigenvalues -- 2.19854 2.20671 2.22744 2.22821 2.23744 Beta virt. eigenvalues -- 2.24163 2.25310 2.26048 2.26771 2.27665 Beta virt. eigenvalues -- 2.28723 2.29968 2.30915 2.31734 2.32522 Beta virt. eigenvalues -- 2.33914 2.34455 2.35727 2.36181 2.37102 Beta virt. eigenvalues -- 2.39215 2.40332 2.40937 2.41138 2.42638 Beta virt. eigenvalues -- 2.44159 2.46059 2.46789 2.47524 2.49611 Beta virt. eigenvalues -- 2.51146 2.51614 2.52144 2.53515 2.55489 Beta virt. eigenvalues -- 2.56484 2.56876 2.57728 2.60869 2.62657 Beta virt. eigenvalues -- 2.64189 2.64980 2.66580 2.67772 2.69976 Beta virt. eigenvalues -- 2.70620 2.72824 2.73283 2.76341 2.76772 Beta virt. eigenvalues -- 2.78312 2.78812 2.80207 2.82365 2.83110 Beta virt. eigenvalues -- 2.85011 2.89575 2.90430 2.93747 2.94859 Beta virt. eigenvalues -- 2.97914 2.98344 3.01390 3.02053 3.02929 Beta virt. eigenvalues -- 3.05886 3.07403 3.07977 3.10034 3.12721 Beta virt. eigenvalues -- 3.12955 3.17227 3.19213 3.22784 3.24164 Beta virt. eigenvalues -- 3.24479 3.26763 3.27206 3.28183 3.28561 Beta virt. eigenvalues -- 3.30171 3.31903 3.32814 3.35028 3.37361 Beta virt. eigenvalues -- 3.38103 3.39024 3.40069 3.41173 3.43286 Beta virt. eigenvalues -- 3.44292 3.45769 3.46047 3.46787 3.48950 Beta virt. eigenvalues -- 3.49999 3.51062 3.52023 3.53435 3.54779 Beta virt. eigenvalues -- 3.55346 3.56499 3.57600 3.58032 3.59245 Beta virt. eigenvalues -- 3.59603 3.60331 3.61944 3.62897 3.64177 Beta virt. eigenvalues -- 3.64485 3.65534 3.67295 3.67727 3.68987 Beta virt. eigenvalues -- 3.70632 3.71573 3.72613 3.73440 3.73882 Beta virt. eigenvalues -- 3.75333 3.75854 3.76433 3.77818 3.78852 Beta virt. eigenvalues -- 3.80811 3.81589 3.81640 3.83251 3.85595 Beta virt. eigenvalues -- 3.87125 3.87288 3.88274 3.89521 3.92164 Beta virt. eigenvalues -- 3.92810 3.92959 3.94216 3.95016 3.97400 Beta virt. eigenvalues -- 3.98335 3.99230 3.99546 4.00518 4.02089 Beta virt. eigenvalues -- 4.02800 4.03967 4.04769 4.05915 4.06714 Beta virt. eigenvalues -- 4.08770 4.09134 4.11098 4.11515 4.13309 Beta virt. eigenvalues -- 4.14926 4.15312 4.15652 4.16513 4.18451 Beta virt. eigenvalues -- 4.19236 4.20281 4.21479 4.22789 4.23476 Beta virt. eigenvalues -- 4.26868 4.27692 4.28029 4.29122 4.30798 Beta virt. eigenvalues -- 4.32123 4.33130 4.35012 4.35589 4.38406 Beta virt. eigenvalues -- 4.39134 4.39444 4.41141 4.43881 4.44040 Beta virt. eigenvalues -- 4.45256 4.47009 4.48169 4.50568 4.51910 Beta virt. eigenvalues -- 4.53262 4.54113 4.55381 4.57246 4.57619 Beta virt. eigenvalues -- 4.58354 4.59068 4.60956 4.62394 4.63442 Beta virt. eigenvalues -- 4.64626 4.66036 4.67320 4.67566 4.68254 Beta virt. eigenvalues -- 4.68838 4.70900 4.71804 4.74164 4.75295 Beta virt. eigenvalues -- 4.77080 4.78116 4.79095 4.79417 4.82246 Beta virt. eigenvalues -- 4.84041 4.84644 4.86279 4.88027 4.90850 Beta virt. eigenvalues -- 4.91686 4.93696 4.94999 4.96441 4.97765 Beta virt. eigenvalues -- 4.98711 4.99004 5.01677 5.03074 5.05044 Beta virt. eigenvalues -- 5.07822 5.09297 5.09646 5.11436 5.12074 Beta virt. eigenvalues -- 5.12963 5.13635 5.16015 5.16536 5.18991 Beta virt. eigenvalues -- 5.19952 5.20212 5.21061 5.21848 5.23054 Beta virt. eigenvalues -- 5.25565 5.26417 5.27472 5.28386 5.28541 Beta virt. eigenvalues -- 5.30172 5.31711 5.33707 5.35539 5.38974 Beta virt. eigenvalues -- 5.40247 5.41299 5.43942 5.44449 5.48820 Beta virt. eigenvalues -- 5.49778 5.52742 5.53579 5.53860 5.56430 Beta virt. eigenvalues -- 5.58967 5.60792 5.62697 5.64592 5.65777 Beta virt. eigenvalues -- 5.69345 5.71608 5.79909 5.80942 5.83020 Beta virt. eigenvalues -- 5.84345 5.86043 5.89178 5.91274 5.91497 Beta virt. eigenvalues -- 5.93594 5.94450 5.96293 5.97882 6.01116 Beta virt. eigenvalues -- 6.04797 6.06866 6.07545 6.08460 6.10767 Beta virt. eigenvalues -- 6.13698 6.17678 6.20981 6.28891 6.29518 Beta virt. eigenvalues -- 6.31291 6.32657 6.33821 6.35948 6.42222 Beta virt. eigenvalues -- 6.46490 6.47393 6.50441 6.50602 6.54946 Beta virt. eigenvalues -- 6.58218 6.60536 6.61836 6.64510 6.65931 Beta virt. eigenvalues -- 6.67540 6.68668 6.70835 6.73170 6.74253 Beta virt. eigenvalues -- 6.75878 6.79547 6.81015 6.83696 6.88961 Beta virt. eigenvalues -- 6.89717 6.90547 6.93572 6.94923 6.96839 Beta virt. eigenvalues -- 7.01165 7.03917 7.07421 7.10200 7.11451 Beta virt. eigenvalues -- 7.14716 7.20510 7.23018 7.27654 7.30898 Beta virt. eigenvalues -- 7.33780 7.36765 7.40809 7.45172 7.48670 Beta virt. eigenvalues -- 7.55250 7.59451 7.76045 7.85957 7.87872 Beta virt. eigenvalues -- 8.03981 8.22549 8.37323 8.42630 13.76179 Beta virt. eigenvalues -- 15.36257 15.67355 16.01441 17.61454 17.82831 Beta virt. eigenvalues -- 17.97705 18.59326 18.66842 19.79036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.449847 0.442884 -0.020974 -0.015585 -0.141228 -0.055947 2 C 0.442884 6.971495 0.311257 0.582074 -0.915409 0.073415 3 H -0.020974 0.311257 0.399389 -0.017112 0.055734 0.001781 4 H -0.015585 0.582074 -0.017112 0.449191 -0.194036 0.045857 5 C -0.141228 -0.915409 0.055734 -0.194036 7.677938 -0.939381 6 C -0.055947 0.073415 0.001781 0.045857 -0.939381 7.201733 7 H -0.000033 0.080453 0.006619 0.009816 -0.297981 0.525199 8 H 0.000056 0.035981 -0.004343 0.006360 -0.044648 0.240979 9 C -0.005158 -0.043063 0.003737 -0.006095 0.207168 -0.315966 10 H -0.019088 -0.050641 -0.005663 -0.001092 0.111648 -0.066679 11 C 0.003446 -0.004696 0.000259 0.000071 -0.043854 0.027234 12 H 0.000748 0.000585 0.000028 -0.000221 -0.002593 -0.015767 13 H -0.000011 0.000321 -0.000272 -0.000050 -0.007224 -0.002565 14 H 0.001319 0.002854 0.000197 0.000096 -0.001584 -0.002322 15 C 0.038101 -0.161337 -0.026692 -0.090452 -0.739409 -0.122687 16 H 0.002999 -0.031490 -0.004001 -0.008195 0.028219 -0.020695 17 H 0.003386 0.005539 -0.002683 -0.004429 -0.108465 -0.049491 18 H -0.004191 -0.060639 0.002201 -0.014367 -0.067903 0.005615 19 O 0.036606 0.116056 -0.004075 0.004050 -0.389268 0.059064 20 O 0.004991 0.041285 0.001204 0.027374 -0.292215 0.017055 21 O -0.022907 -0.019592 -0.005238 0.002843 0.004351 0.033342 22 O 0.011620 -0.002338 0.001370 -0.000749 0.006512 -0.026960 23 H -0.000883 0.000168 0.000009 0.000117 0.002812 0.004131 7 8 9 10 11 12 1 H -0.000033 0.000056 -0.005158 -0.019088 0.003446 0.000748 2 C 0.080453 0.035981 -0.043063 -0.050641 -0.004696 0.000585 3 H 0.006619 -0.004343 0.003737 -0.005663 0.000259 0.000028 4 H 0.009816 0.006360 -0.006095 -0.001092 0.000071 -0.000221 5 C -0.297981 -0.044648 0.207168 0.111648 -0.043854 -0.002593 6 C 0.525199 0.240979 -0.315966 -0.066679 0.027234 -0.015767 7 H 0.679058 0.016272 -0.091312 -0.004619 -0.026293 -0.007603 8 H 0.016272 0.436342 -0.019625 0.024286 -0.049722 -0.001723 9 C -0.091312 -0.019625 5.939242 0.357208 -0.467816 -0.008973 10 H -0.004619 0.024286 0.357208 0.689435 -0.228140 -0.014699 11 C -0.026293 -0.049722 -0.467816 -0.228140 6.704444 0.453379 12 H -0.007603 -0.001723 -0.008973 -0.014699 0.453379 0.360249 13 H -0.012620 -0.003984 -0.030882 -0.011623 0.400163 -0.000817 14 H 0.004405 -0.003682 -0.082713 -0.026781 0.478932 0.004771 15 C -0.171418 -0.053302 -0.032732 -0.013891 0.001327 0.001996 16 H -0.007140 -0.017052 0.002362 -0.000572 0.001667 0.000191 17 H -0.033866 -0.004595 0.003983 -0.000673 -0.000631 0.000090 18 H -0.013641 -0.003104 0.001331 -0.000415 0.000150 0.000089 19 O 0.017539 -0.004229 -0.007732 -0.044681 0.009940 0.000024 20 O -0.006604 -0.003911 -0.008724 0.010181 -0.001699 0.000064 21 O 0.005050 -0.004442 -0.072094 0.007026 0.006367 -0.008472 22 O -0.002282 -0.013779 -0.008565 -0.030028 -0.026919 -0.001810 23 H 0.000111 -0.000193 -0.028645 0.018071 0.004827 -0.002072 13 14 15 16 17 18 1 H -0.000011 0.001319 0.038101 0.002999 0.003386 -0.004191 2 C 0.000321 0.002854 -0.161337 -0.031490 0.005539 -0.060639 3 H -0.000272 0.000197 -0.026692 -0.004001 -0.002683 0.002201 4 H -0.000050 0.000096 -0.090452 -0.008195 -0.004429 -0.014367 5 C -0.007224 -0.001584 -0.739409 0.028219 -0.108465 -0.067903 6 C -0.002565 -0.002322 -0.122687 -0.020695 -0.049491 0.005615 7 H -0.012620 0.004405 -0.171418 -0.007140 -0.033866 -0.013641 8 H -0.003984 -0.003682 -0.053302 -0.017052 -0.004595 -0.003104 9 C -0.030882 -0.082713 -0.032732 0.002362 0.003983 0.001331 10 H -0.011623 -0.026781 -0.013891 -0.000572 -0.000673 -0.000415 11 C 0.400163 0.478932 0.001327 0.001667 -0.000631 0.000150 12 H -0.000817 0.004771 0.001996 0.000191 0.000090 0.000089 13 H 0.410546 -0.011870 0.001355 0.000194 0.000203 0.000088 14 H -0.011870 0.384908 0.000677 0.000112 -0.000065 -0.000004 15 C 0.001355 0.000677 7.382538 0.422604 0.535300 0.469821 16 H 0.000194 0.000112 0.422604 0.379781 0.003339 -0.002608 17 H 0.000203 -0.000065 0.535300 0.003339 0.416732 -0.014753 18 H 0.000088 -0.000004 0.469821 -0.002608 -0.014753 0.402423 19 O 0.000768 0.001049 0.075053 -0.003121 0.033483 -0.011435 20 O -0.000103 -0.000154 0.068449 -0.000832 0.008049 0.012923 21 O 0.010254 0.002745 -0.006013 -0.000177 0.000280 -0.001062 22 O 0.003906 -0.025427 0.002370 0.000431 0.000154 0.000029 23 H 0.001240 0.005067 -0.000438 -0.000074 -0.000016 -0.000012 19 20 21 22 23 1 H 0.036606 0.004991 -0.022907 0.011620 -0.000883 2 C 0.116056 0.041285 -0.019592 -0.002338 0.000168 3 H -0.004075 0.001204 -0.005238 0.001370 0.000009 4 H 0.004050 0.027374 0.002843 -0.000749 0.000117 5 C -0.389268 -0.292215 0.004351 0.006512 0.002812 6 C 0.059064 0.017055 0.033342 -0.026960 0.004131 7 H 0.017539 -0.006604 0.005050 -0.002282 0.000111 8 H -0.004229 -0.003911 -0.004442 -0.013779 -0.000193 9 C -0.007732 -0.008724 -0.072094 -0.008565 -0.028645 10 H -0.044681 0.010181 0.007026 -0.030028 0.018071 11 C 0.009940 -0.001699 0.006367 -0.026919 0.004827 12 H 0.000024 0.000064 -0.008472 -0.001810 -0.002072 13 H 0.000768 -0.000103 0.010254 0.003906 0.001240 14 H 0.001049 -0.000154 0.002745 -0.025427 0.005067 15 C 0.075053 0.068449 -0.006013 0.002370 -0.000438 16 H -0.003121 -0.000832 -0.000177 0.000431 -0.000074 17 H 0.033483 0.008049 0.000280 0.000154 -0.000016 18 H -0.011435 0.012923 -0.001062 0.000029 -0.000012 19 O 8.712385 -0.302432 0.000322 -0.000526 -0.000141 20 O -0.302432 8.894180 0.000604 0.000313 -0.000032 21 O 0.000322 0.000604 8.763448 -0.229255 0.041896 22 O -0.000526 0.000313 -0.229255 8.509229 0.169179 23 H -0.000141 -0.000032 0.041896 0.169179 0.612403 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.022820 -0.018331 -0.005811 -0.012868 0.010942 -0.016627 2 C -0.018331 -0.053630 0.016466 -0.006390 0.054216 -0.000884 3 H -0.005811 0.016466 -0.002133 0.009198 -0.011673 0.010448 4 H -0.012868 -0.006390 0.009198 0.006048 -0.000995 0.009035 5 C 0.010942 0.054216 -0.011673 -0.000995 0.031078 -0.125423 6 C -0.016627 -0.000884 0.010448 0.009035 -0.125423 0.183222 7 H -0.005513 -0.008812 0.002909 0.001000 -0.090270 0.054530 8 H 0.000149 0.000787 0.000841 0.000741 -0.008197 0.000390 9 C 0.007233 0.007525 -0.003508 -0.000688 -0.010246 -0.025671 10 H -0.000795 0.003665 0.000252 0.000234 -0.008682 0.002656 11 C 0.000900 -0.000851 -0.000390 -0.000250 0.010670 -0.000297 12 H 0.000064 -0.000233 -0.000043 -0.000029 0.002255 -0.000927 13 H 0.000265 0.000407 -0.000092 0.000008 0.003300 -0.001274 14 H -0.000127 -0.000133 0.000025 0.000000 -0.000477 0.000695 15 C 0.015876 0.030988 -0.015308 -0.004907 0.085758 -0.089987 16 H 0.000750 -0.004403 -0.000254 -0.001759 -0.006513 -0.006531 17 H 0.000139 0.003669 -0.000229 0.000645 0.013087 0.005352 18 H 0.001454 0.005212 -0.001859 -0.000253 0.002150 -0.009320 19 O 0.012692 -0.029038 -0.001743 -0.008998 0.056951 0.022673 20 O -0.011735 0.002619 0.002826 0.008676 -0.021293 0.001101 21 O -0.000752 -0.002203 0.000772 -0.000357 0.000427 0.001541 22 O -0.000420 -0.000197 0.000123 0.000002 0.000297 0.000366 23 H 0.000146 0.000109 -0.000034 0.000004 -0.000182 -0.000172 7 8 9 10 11 12 1 H -0.005513 0.000149 0.007233 -0.000795 0.000900 0.000064 2 C -0.008812 0.000787 0.007525 0.003665 -0.000851 -0.000233 3 H 0.002909 0.000841 -0.003508 0.000252 -0.000390 -0.000043 4 H 0.001000 0.000741 -0.000688 0.000234 -0.000250 -0.000029 5 C -0.090270 -0.008197 -0.010246 -0.008682 0.010670 0.002255 6 C 0.054530 0.000390 -0.025671 0.002656 -0.000297 -0.000927 7 H 0.046796 0.001372 0.013841 0.008414 -0.019022 -0.003141 8 H 0.001372 0.009215 -0.000867 -0.003626 0.005970 0.000152 9 C 0.013841 -0.000867 0.031913 -0.003488 -0.017881 -0.001967 10 H 0.008414 -0.003626 -0.003488 0.005072 -0.004272 -0.000039 11 C -0.019022 0.005970 -0.017881 -0.004272 0.019998 0.002141 12 H -0.003141 0.000152 -0.001967 -0.000039 0.002141 0.000800 13 H -0.004494 0.001298 -0.005497 -0.001299 0.005689 0.000999 14 H 0.000745 0.000131 0.002402 0.000464 -0.002974 -0.000578 15 C -0.003189 -0.006782 0.001782 -0.002022 0.002042 0.000457 16 H -0.003484 -0.001525 0.000863 0.000058 0.000082 0.000024 17 H 0.003005 0.001433 -0.001127 -0.000194 0.000295 0.000066 18 H -0.000377 -0.000972 0.000328 -0.000069 0.000079 0.000020 19 O 0.007578 0.003182 0.005296 0.000553 0.000633 0.000151 20 O -0.000365 -0.001212 -0.001988 0.001147 -0.000621 -0.000146 21 O 0.001415 -0.001883 0.001556 0.001619 -0.002371 -0.000255 22 O 0.000013 -0.000130 -0.000303 0.000604 -0.000236 0.000001 23 H -0.000058 0.000100 -0.000112 -0.000268 0.000339 0.000026 13 14 15 16 17 18 1 H 0.000265 -0.000127 0.015876 0.000750 0.000139 0.001454 2 C 0.000407 -0.000133 0.030988 -0.004403 0.003669 0.005212 3 H -0.000092 0.000025 -0.015308 -0.000254 -0.000229 -0.001859 4 H 0.000008 0.000000 -0.004907 -0.001759 0.000645 -0.000253 5 C 0.003300 -0.000477 0.085758 -0.006513 0.013087 0.002150 6 C -0.001274 0.000695 -0.089987 -0.006531 0.005352 -0.009320 7 H -0.004494 0.000745 -0.003189 -0.003484 0.003005 -0.000377 8 H 0.001298 0.000131 -0.006782 -0.001525 0.001433 -0.000972 9 C -0.005497 0.002402 0.001782 0.000863 -0.001127 0.000328 10 H -0.001299 0.000464 -0.002022 0.000058 -0.000194 -0.000069 11 C 0.005689 -0.002974 0.002042 0.000082 0.000295 0.000079 12 H 0.000999 -0.000578 0.000457 0.000024 0.000066 0.000020 13 H 0.001844 -0.000757 -0.000272 0.000070 -0.000016 -0.000035 14 H -0.000757 0.000554 0.000026 -0.000022 -0.000002 0.000011 15 C -0.000272 0.000026 0.026787 0.020712 -0.022300 0.003699 16 H 0.000070 -0.000022 0.020712 -0.001428 0.000229 0.003356 17 H -0.000016 -0.000002 -0.022300 0.000229 0.000676 -0.002471 18 H -0.000035 0.000011 0.003699 0.003356 -0.002471 -0.001531 19 O 0.000141 -0.000217 -0.061584 -0.000257 0.000514 -0.007461 20 O -0.000043 0.000049 0.014454 0.001592 -0.003568 0.004929 21 O -0.000370 0.000300 0.001439 -0.000044 0.000131 0.000078 22 O 0.000034 -0.000088 0.000082 -0.000007 0.000003 0.000012 23 H 0.000014 -0.000017 -0.000034 0.000002 -0.000001 -0.000005 19 20 21 22 23 1 H 0.012692 -0.011735 -0.000752 -0.000420 0.000146 2 C -0.029038 0.002619 -0.002203 -0.000197 0.000109 3 H -0.001743 0.002826 0.000772 0.000123 -0.000034 4 H -0.008998 0.008676 -0.000357 0.000002 0.000004 5 C 0.056951 -0.021293 0.000427 0.000297 -0.000182 6 C 0.022673 0.001101 0.001541 0.000366 -0.000172 7 H 0.007578 -0.000365 0.001415 0.000013 -0.000058 8 H 0.003182 -0.001212 -0.001883 -0.000130 0.000100 9 C 0.005296 -0.001988 0.001556 -0.000303 -0.000112 10 H 0.000553 0.001147 0.001619 0.000604 -0.000268 11 C 0.000633 -0.000621 -0.002371 -0.000236 0.000339 12 H 0.000151 -0.000146 -0.000255 0.000001 0.000026 13 H 0.000141 -0.000043 -0.000370 0.000034 0.000014 14 H -0.000217 0.000049 0.000300 -0.000088 -0.000017 15 C -0.061584 0.014454 0.001439 0.000082 -0.000034 16 H -0.000257 0.001592 -0.000044 -0.000007 0.000002 17 H 0.000514 -0.003568 0.000131 0.000003 -0.000001 18 H -0.007461 0.004929 0.000078 0.000012 -0.000005 19 O 0.464401 -0.175621 -0.000843 -0.000143 0.000065 20 O -0.175621 0.890153 -0.000018 0.000014 -0.000009 21 O -0.000843 -0.000018 0.000318 -0.000141 0.000052 22 O -0.000143 0.000014 -0.000141 0.000098 0.000015 23 H 0.000065 -0.000009 0.000052 0.000015 -0.000008 Mulliken charges and spin densities: 1 2 1 H 0.290005 0.000450 2 C -1.375162 0.000558 3 H 0.307269 0.000785 4 H 0.224534 -0.001901 5 C 2.090814 -0.012820 6 C -0.616945 0.014895 7 H 0.330891 0.002892 8 H 0.472058 0.000567 9 C 0.715063 -0.000604 10 H 0.301431 -0.000015 11 C -1.242437 -0.000327 12 H 0.242533 -0.000201 13 H 0.252984 -0.000080 14 H 0.267473 0.000011 15 C -1.581219 -0.002282 16 H 0.254056 0.001511 17 H 0.209127 -0.000663 18 H 0.299464 -0.003026 19 O -0.298699 0.288924 20 O -0.469965 0.710942 21 O -0.509277 0.000411 22 O -0.336474 -0.000001 23 H 0.172476 -0.000027 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.553353 -0.000108 5 C 2.090814 -0.012820 6 C 0.186003 0.018355 9 C 1.016494 -0.000620 11 C -0.479446 -0.000597 15 C -0.818572 -0.004459 19 O -0.298699 0.288924 20 O -0.469965 0.710942 21 O -0.509277 0.000411 22 O -0.163998 -0.000028 APT charges: 1 1 H 0.009634 2 C -0.042039 3 H 0.024323 4 H 0.012860 5 C 0.455272 6 C -0.003136 7 H -0.008129 8 H 0.010009 9 C 0.444749 10 H -0.025005 11 C -0.017453 12 H 0.007070 13 H -0.008831 14 H -0.005912 15 C -0.035747 16 H 0.014533 17 H -0.001471 18 H 0.013404 19 O -0.334239 20 O -0.122283 21 O -0.321733 22 O -0.311458 23 H 0.245582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.004777 5 C 0.455272 6 C -0.001255 9 C 0.419744 11 C -0.025126 15 C -0.009280 19 O -0.334239 20 O -0.122283 21 O -0.321733 22 O -0.065876 Electronic spatial extent (au): = 1773.2799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0799 Y= 1.2422 Z= 2.5031 Tot= 3.4835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4352 YY= -61.5685 ZZ= -63.7936 XY= -2.5681 XZ= 4.8510 YZ= 0.1370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8305 YY= -0.3027 ZZ= -2.5279 XY= -2.5681 XZ= 4.8510 YZ= 0.1370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.2136 YYY= -0.7372 ZZZ= -1.0200 XYY= 3.3207 XXY= -4.6081 XXZ= 13.9962 XZZ= -6.4784 YZZ= -2.4081 YYZ= -1.8908 XYZ= 2.9847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.5425 YYYY= -448.9451 ZZZZ= -328.1949 XXXY= 52.5942 XXXZ= 0.3149 YYYX= 15.8701 YYYZ= -3.0476 ZZZX= -5.2260 ZZZY= -1.4698 XXYY= -317.0152 XXZZ= -320.9012 YYZZ= -128.6385 XXYZ= -4.2248 YYXZ= -8.2167 ZZXY= 1.5160 N-N= 5.999265619443D+02 E-N=-2.457809976092D+03 KE= 5.340868272125D+02 Exact polarizability: 108.412 -0.404 89.583 -0.214 1.773 86.954 Approx polarizability: 105.067 0.363 96.033 -2.469 2.071 99.325 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.11628 -0.39832 -0.37235 2 C(13) 0.00244 2.74843 0.98071 0.91678 3 H(1) -0.00044 -1.98055 -0.70671 -0.66064 4 H(1) -0.00007 -0.30519 -0.10890 -0.10180 5 C(13) -0.00930 -10.44952 -3.72865 -3.48558 6 C(13) -0.00103 -1.15243 -0.41121 -0.38441 7 H(1) -0.00013 -0.56405 -0.20127 -0.18815 8 H(1) -0.00040 -1.76969 -0.63147 -0.59030 9 C(13) 0.00033 0.36732 0.13107 0.12253 10 H(1) 0.00014 0.61475 0.21936 0.20506 11 C(13) 0.00007 0.07579 0.02704 0.02528 12 H(1) 0.00000 -0.01272 -0.00454 -0.00424 13 H(1) 0.00003 0.11626 0.04148 0.03878 14 H(1) 0.00001 0.03065 0.01094 0.01022 15 C(13) 0.00337 3.78813 1.35170 1.26358 16 H(1) -0.00034 -1.49751 -0.53435 -0.49952 17 H(1) -0.00022 -0.99568 -0.35528 -0.33212 18 H(1) -0.00018 -0.79397 -0.28331 -0.26484 19 O(17) 0.03954 -23.96697 -8.55201 -7.99452 20 O(17) 0.04010 -24.30734 -8.67346 -8.10806 21 O(17) 0.00023 -0.14114 -0.05036 -0.04708 22 O(17) 0.00002 -0.00934 -0.00333 -0.00311 23 H(1) 0.00000 0.01578 0.00563 0.00526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001365 0.002875 -0.004240 2 Atom -0.010120 0.016974 -0.006854 3 Atom -0.001887 0.000064 0.001822 4 Atom -0.005786 0.006551 -0.000765 5 Atom -0.004089 -0.006146 0.010235 6 Atom 0.001983 -0.004019 0.002036 7 Atom 0.001004 -0.001415 0.000411 8 Atom 0.000421 -0.002341 0.001920 9 Atom 0.004803 -0.003443 -0.001360 10 Atom 0.009802 -0.005087 -0.004715 11 Atom 0.002176 -0.000903 -0.001273 12 Atom 0.001827 -0.000325 -0.001502 13 Atom 0.001147 -0.000618 -0.000529 14 Atom 0.001653 -0.000765 -0.000888 15 Atom 0.004592 -0.015281 0.010688 16 Atom -0.002694 -0.003507 0.006201 17 Atom -0.004886 -0.002203 0.007089 18 Atom -0.004505 -0.007987 0.012492 19 Atom -0.077991 0.395730 -0.317739 20 Atom -0.107619 0.746061 -0.638443 21 Atom 0.002804 -0.002346 -0.000458 22 Atom 0.001819 -0.000795 -0.001024 23 Atom 0.001126 -0.000564 -0.000562 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007443 -0.002634 -0.002938 2 Atom 0.001718 -0.005392 -0.007703 3 Atom 0.001909 -0.003023 -0.003699 4 Atom 0.002221 -0.002753 -0.010040 5 Atom 0.001823 -0.008079 -0.004245 6 Atom -0.000946 -0.007275 0.001514 7 Atom -0.004489 -0.005593 0.004584 8 Atom -0.000270 -0.003515 0.000577 9 Atom -0.000835 -0.003400 0.000908 10 Atom 0.000270 -0.000314 0.000247 11 Atom -0.001267 -0.000815 0.000322 12 Atom -0.001973 -0.000366 0.000230 13 Atom -0.000791 -0.000918 0.000362 14 Atom -0.000582 -0.000207 0.000054 15 Atom -0.001436 0.012862 -0.000628 16 Atom 0.000147 -0.000558 -0.001308 17 Atom 0.001124 0.002043 0.005692 18 Atom -0.001935 0.006034 -0.002118 19 Atom 0.996972 0.596309 0.736810 20 Atom 1.785687 1.108962 1.370552 21 Atom 0.001002 -0.002966 -0.000216 22 Atom 0.000650 -0.000507 -0.000282 23 Atom 0.000370 -0.000374 -0.000076 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.862 -1.021 -0.955 0.6979 -0.6938 -0.1777 1 H(1) Bbb -0.0053 -2.819 -1.006 -0.940 0.3052 0.0636 0.9501 Bcc 0.0106 5.681 2.027 1.895 0.6479 0.7173 -0.2562 Baa -0.0145 -1.946 -0.694 -0.649 0.7519 0.1177 0.6487 2 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 -0.6502 0.2950 0.7002 Bcc 0.0196 2.629 0.938 0.877 0.1090 0.9482 -0.2984 Baa -0.0036 -1.918 -0.684 -0.640 0.8323 0.1142 0.5425 3 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 -0.3846 0.8236 0.4167 Bcc 0.0063 3.358 1.198 1.120 -0.3992 -0.5555 0.7294 Baa -0.0083 -4.419 -1.577 -1.474 0.4453 0.4552 0.7710 4 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 0.8794 -0.3842 -0.2810 Bcc 0.0142 7.555 2.696 2.520 0.1683 0.8032 -0.5714 Baa -0.0077 -1.038 -0.370 -0.346 0.8925 0.1301 0.4320 5 C(13) Bbb -0.0072 -0.959 -0.342 -0.320 -0.2086 0.9680 0.1394 Bcc 0.0149 1.997 0.713 0.666 -0.4000 -0.2146 0.8910 Baa -0.0054 -0.725 -0.259 -0.242 0.6436 -0.3207 0.6949 6 C(13) Bbb -0.0041 -0.551 -0.197 -0.184 0.3149 0.9385 0.1415 Bcc 0.0095 1.276 0.455 0.426 -0.6976 0.1277 0.7050 Baa -0.0052 -2.767 -0.987 -0.923 -0.1107 0.7117 -0.6937 7 H(1) Bbb -0.0047 -2.533 -0.904 -0.845 0.7717 0.5014 0.3912 Bcc 0.0099 5.300 1.891 1.768 0.6262 -0.4920 -0.6047 Baa -0.0026 -1.367 -0.488 -0.456 -0.5397 0.6702 -0.5095 8 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.5637 0.7372 0.3727 Bcc 0.0048 2.571 0.917 0.857 -0.6253 0.0861 0.7756 Baa -0.0038 -0.513 -0.183 -0.171 -0.0943 0.8848 -0.4564 9 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 0.4131 0.4518 0.7907 Bcc 0.0064 0.864 0.308 0.288 0.9058 -0.1140 -0.4081 Baa -0.0052 -2.785 -0.994 -0.929 -0.0255 0.8916 -0.4522 10 H(1) Bbb -0.0046 -2.451 -0.874 -0.817 0.0109 0.4526 0.8917 Bcc 0.0098 5.236 1.868 1.747 0.9996 0.0178 -0.0213 Baa -0.0015 -0.197 -0.070 -0.066 0.1093 -0.2962 0.9488 11 C(13) Bbb -0.0014 -0.181 -0.065 -0.060 0.3765 0.8958 0.2363 Bcc 0.0028 0.378 0.135 0.126 0.9199 -0.3314 -0.2095 Baa -0.0015 -0.825 -0.294 -0.275 -0.0286 -0.2293 0.9729 12 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.5164 0.8300 0.2108 Bcc 0.0030 1.622 0.579 0.541 0.8559 -0.5085 -0.0947 Baa -0.0009 -0.502 -0.179 -0.167 0.1789 -0.5066 0.8434 13 H(1) Bbb -0.0009 -0.489 -0.175 -0.163 0.4731 0.7960 0.3777 Bcc 0.0019 0.991 0.354 0.331 0.8627 -0.3315 -0.3820 Baa -0.0009 -0.485 -0.173 -0.162 -0.0458 -0.5075 0.8604 14 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2309 0.8326 0.5034 Bcc 0.0018 0.962 0.343 0.321 0.9719 -0.2218 -0.0790 Baa -0.0154 -2.065 -0.737 -0.689 0.0823 0.9965 -0.0166 15 C(13) Bbb -0.0055 -0.741 -0.264 -0.247 0.7798 -0.0748 -0.6216 Bcc 0.0209 2.806 1.001 0.936 0.6206 -0.0382 0.7832 Baa -0.0037 -1.966 -0.702 -0.656 -0.0760 0.9890 0.1265 16 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9951 0.0672 0.0720 Bcc 0.0064 3.420 1.220 1.141 -0.0627 -0.1314 0.9893 Baa -0.0053 -2.825 -1.008 -0.942 0.9321 -0.3619 0.0125 17 H(1) Bbb -0.0049 -2.591 -0.925 -0.864 0.3282 0.8297 -0.4515 Bcc 0.0102 5.416 1.933 1.807 0.1530 0.4250 0.8922 Baa -0.0089 -4.732 -1.689 -1.578 0.4488 0.8928 -0.0383 18 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.8389 -0.4356 -0.3263 Bcc 0.0147 7.852 2.802 2.619 0.3080 -0.1143 0.9445 Baa -0.8669 62.732 22.384 20.925 0.8082 -0.5806 -0.0986 19 O(17) Bbb -0.7751 56.083 20.012 18.707 -0.1833 -0.4071 0.8948 Bcc 1.6420 -118.814 -42.396 -39.632 0.5597 0.7051 0.4354 Baa -1.5271 110.502 39.430 36.859 0.8185 -0.3871 -0.4245 20 O(17) Bbb -1.4805 107.126 38.225 35.733 0.1310 -0.5937 0.7939 Bcc 3.0076 -217.628 -77.655 -72.593 0.5593 0.7054 0.4353 Baa -0.0027 0.195 0.070 0.065 -0.3773 0.8251 -0.4205 21 O(17) Bbb -0.0020 0.145 0.052 0.048 0.3538 0.5480 0.7580 Bcc 0.0047 -0.340 -0.121 -0.113 0.8559 0.1372 -0.4986 Baa -0.0012 0.088 0.031 0.029 0.0299 0.5240 0.8512 22 O(17) Bbb -0.0009 0.062 0.022 0.021 -0.2925 0.8189 -0.4938 Bcc 0.0021 -0.150 -0.054 -0.050 0.9558 0.2342 -0.1777 Baa -0.0006 -0.343 -0.122 -0.114 0.2840 -0.6130 0.7372 23 H(1) Bbb -0.0006 -0.341 -0.122 -0.114 -0.0233 0.7643 0.6445 Bcc 0.0013 0.684 0.244 0.228 0.9585 0.2002 -0.2028 --------------------------------------------------------------------------------- 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 --- -4.1452 0.0006 0.0006 0.0008 5.1282 8.8061 Low frequencies --- 54.1238 78.9374 91.9509 Diagonal vibrational polarizability: 17.9252192 46.2308852 31.7044601 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 -- 54.1059 78.9125 91.9500 Red. masses -- 4.9549 3.4088 5.3619 Frc consts -- 0.0085 0.0125 0.0267 IR Inten -- 0.8636 2.9848 1.7912 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 -0.23 0.03 -0.09 0.20 0.08 -0.11 0.12 2 6 -0.03 -0.01 -0.20 0.14 -0.04 0.08 0.09 -0.03 0.07 3 1 -0.05 -0.10 -0.24 0.32 -0.07 0.14 0.15 0.02 0.11 4 1 -0.03 0.00 -0.23 0.13 0.03 -0.07 0.11 0.00 0.08 5 6 0.00 -0.02 -0.05 0.04 -0.03 0.05 0.03 -0.01 -0.04 6 6 0.00 -0.02 -0.07 -0.01 -0.13 0.12 0.00 -0.03 -0.10 7 1 -0.01 -0.02 -0.11 -0.06 -0.11 0.29 -0.02 -0.03 -0.13 8 1 0.00 0.02 -0.07 -0.04 -0.30 0.08 0.01 0.00 -0.09 9 6 -0.01 -0.07 -0.04 0.05 -0.08 0.01 -0.04 -0.02 -0.05 10 1 -0.03 -0.21 -0.01 0.13 -0.14 0.05 -0.10 0.11 -0.11 11 6 0.03 -0.04 -0.20 0.15 -0.01 -0.14 -0.09 -0.04 0.19 12 1 0.07 -0.13 -0.31 0.28 -0.08 -0.12 -0.16 0.05 0.27 13 1 0.04 0.10 -0.24 0.06 0.05 -0.19 -0.01 -0.20 0.26 14 1 0.02 -0.07 -0.17 0.19 0.04 -0.24 -0.12 0.01 0.23 15 6 -0.06 -0.13 0.05 0.08 0.07 -0.03 -0.01 0.13 -0.05 16 1 -0.13 -0.23 0.00 0.16 0.10 0.00 -0.05 0.24 -0.01 17 1 -0.05 -0.14 0.17 0.03 0.08 -0.09 -0.04 0.14 -0.18 18 1 -0.04 -0.11 0.07 0.08 0.10 -0.07 0.01 0.11 0.04 19 8 0.10 0.08 0.01 -0.10 0.00 0.02 0.03 -0.13 -0.09 20 8 0.16 0.16 0.07 -0.09 0.11 -0.05 0.22 0.05 0.12 21 8 -0.04 0.03 0.12 -0.09 -0.02 0.00 0.05 -0.11 -0.13 22 8 -0.14 -0.01 0.25 -0.13 0.09 -0.03 -0.26 0.17 0.02 23 1 -0.10 0.11 0.27 -0.12 0.21 -0.06 -0.12 0.14 0.32 4 5 6 A A A Frequencies -- 121.2755 197.1960 227.1933 Red. masses -- 6.6003 3.2564 1.0455 Frc consts -- 0.0572 0.0746 0.0318 IR Inten -- 2.7477 3.4061 0.2214 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.11 -0.21 0.01 -0.01 0.04 -0.09 0.00 0.07 2 6 0.10 0.08 -0.07 0.13 0.00 -0.08 0.00 0.00 -0.02 3 1 -0.08 0.05 -0.15 0.32 -0.06 -0.03 0.14 -0.04 0.01 4 1 0.14 0.08 0.09 0.12 0.08 -0.26 -0.02 0.03 -0.16 5 6 0.05 0.07 0.04 0.03 0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.01 -0.02 -0.02 -0.07 -0.04 0.00 0.00 0.01 7 1 -0.05 0.02 -0.02 -0.06 -0.06 0.00 0.00 0.00 0.03 8 1 -0.03 0.01 -0.03 0.02 -0.11 -0.03 -0.01 -0.02 0.00 9 6 0.04 -0.05 -0.06 -0.09 -0.03 0.03 0.01 0.01 0.00 10 1 0.07 0.02 -0.07 -0.18 -0.09 0.03 0.02 0.01 0.00 11 6 -0.04 -0.11 -0.02 0.05 0.09 0.10 -0.01 -0.01 0.00 12 1 -0.06 -0.04 0.07 0.04 -0.04 -0.11 0.01 0.03 0.07 13 1 -0.10 -0.20 0.00 0.32 0.25 0.12 -0.09 -0.07 0.00 14 1 0.01 -0.12 -0.08 -0.12 0.15 0.34 0.03 0.00 -0.08 15 6 -0.04 0.04 0.16 -0.06 0.11 0.03 -0.01 -0.01 0.01 16 1 -0.04 -0.14 0.09 -0.12 0.16 0.04 -0.28 0.47 0.13 17 1 -0.14 0.04 0.34 -0.12 0.12 -0.02 0.33 -0.03 -0.40 18 1 0.02 0.17 0.13 0.00 0.14 0.14 -0.11 -0.44 0.34 19 8 0.18 0.22 0.13 0.13 0.04 -0.01 0.01 0.02 0.01 20 8 -0.20 -0.26 -0.16 0.05 -0.11 -0.02 -0.02 0.00 -0.01 21 8 0.11 -0.11 -0.10 -0.20 0.05 0.07 0.02 0.00 -0.01 22 8 -0.18 0.12 0.06 -0.01 -0.09 -0.05 0.01 0.00 0.01 23 1 -0.04 0.12 0.33 -0.11 0.04 -0.32 0.01 0.03 0.01 7 8 9 A A A Frequencies -- 230.4485 252.2451 261.0565 Red. masses -- 1.0989 3.0554 1.2621 Frc consts -- 0.0344 0.1145 0.0507 IR Inten -- 61.3400 14.8026 24.0198 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.04 0.07 -0.16 0.07 0.08 0.07 -0.14 2 6 0.01 -0.01 0.01 0.08 -0.08 0.03 -0.08 0.03 0.03 3 1 0.05 -0.02 0.02 0.16 -0.11 0.06 -0.36 0.12 -0.04 4 1 0.01 0.00 -0.02 0.12 0.01 0.00 -0.07 -0.08 0.28 5 6 0.00 -0.01 0.01 -0.04 -0.06 0.01 0.01 0.02 0.00 6 6 0.00 0.00 -0.01 -0.01 -0.01 -0.08 0.01 0.00 0.00 7 1 0.01 -0.01 -0.03 0.08 -0.03 -0.11 -0.03 0.01 -0.01 8 1 -0.02 0.02 -0.01 -0.10 0.04 -0.09 0.01 0.01 0.00 9 6 0.00 0.00 -0.01 0.02 0.05 -0.11 0.02 -0.04 0.00 10 1 0.00 0.00 -0.01 -0.02 0.10 -0.14 0.01 -0.04 0.00 11 6 0.02 0.01 -0.01 0.08 0.11 0.04 0.04 -0.03 0.02 12 1 -0.10 -0.13 -0.35 0.07 0.07 -0.02 -0.06 -0.16 -0.28 13 1 0.32 0.27 -0.02 0.27 0.12 0.09 0.33 0.20 0.03 14 1 -0.14 -0.10 0.32 -0.03 0.21 0.18 -0.12 -0.08 0.31 15 6 -0.01 -0.01 0.02 -0.14 0.00 0.11 0.04 0.00 -0.02 16 1 -0.05 0.03 0.03 -0.22 -0.07 0.07 0.00 0.13 0.01 17 1 0.02 -0.02 -0.02 -0.25 0.01 0.19 0.15 -0.01 -0.14 18 1 -0.02 -0.06 0.06 -0.06 0.09 0.20 0.00 -0.13 0.02 19 8 -0.02 0.00 0.01 -0.09 -0.04 0.01 0.00 0.03 0.01 20 8 -0.02 0.02 -0.01 -0.07 0.07 -0.07 0.00 0.02 0.00 21 8 0.02 0.00 -0.01 0.12 0.02 -0.08 0.00 -0.05 -0.02 22 8 0.00 0.04 -0.03 0.03 -0.09 0.11 -0.03 -0.02 -0.01 23 1 0.05 -0.60 0.39 0.04 0.51 -0.16 -0.04 0.44 -0.27 10 11 12 A A A Frequencies -- 280.5385 305.5553 321.3063 Red. masses -- 1.4835 2.5139 3.0535 Frc consts -- 0.0688 0.1383 0.1857 IR Inten -- 7.5950 10.6446 0.3501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.07 0.30 0.08 -0.09 0.09 -0.25 0.00 0.29 2 6 0.04 -0.01 0.05 -0.02 -0.02 0.16 -0.04 0.05 0.07 3 1 0.42 -0.05 0.18 -0.22 0.19 0.17 0.25 0.07 0.19 4 1 0.00 0.07 -0.27 -0.01 -0.15 0.42 -0.11 0.04 -0.18 5 6 0.01 0.00 0.02 0.05 -0.02 0.00 -0.01 0.04 0.02 6 6 0.02 0.06 -0.03 0.03 0.01 -0.10 -0.05 -0.01 0.00 7 1 0.05 0.04 -0.17 0.04 0.00 -0.28 -0.08 0.01 0.14 8 1 0.03 0.20 0.00 0.07 0.20 -0.06 -0.14 -0.14 -0.04 9 6 -0.01 0.01 0.01 -0.03 -0.04 -0.02 -0.04 0.05 -0.11 10 1 -0.01 0.00 0.01 -0.09 -0.08 -0.02 -0.03 0.12 -0.13 11 6 -0.11 -0.07 -0.02 0.03 0.01 0.04 0.02 0.11 0.01 12 1 -0.27 -0.09 -0.20 0.14 0.10 0.28 0.06 0.12 0.06 13 1 -0.01 0.04 -0.03 -0.11 -0.19 0.07 0.09 0.05 0.05 14 1 -0.15 -0.23 0.14 0.10 0.15 -0.14 -0.03 0.22 0.03 15 6 0.04 -0.08 0.02 0.02 -0.07 0.07 0.14 -0.07 -0.10 16 1 0.08 -0.18 -0.01 -0.08 -0.04 0.05 0.32 -0.12 -0.08 17 1 0.07 -0.09 0.12 0.11 -0.08 0.06 0.24 -0.09 -0.07 18 1 0.02 -0.08 -0.06 0.00 -0.16 0.14 0.04 -0.12 -0.32 19 8 0.02 0.00 0.02 0.06 0.04 0.01 0.05 0.09 0.06 20 8 0.00 0.02 -0.03 0.02 0.11 -0.16 -0.01 -0.03 0.07 21 8 -0.02 0.01 0.01 -0.10 0.01 0.03 0.00 -0.01 -0.13 22 8 0.01 0.04 -0.03 -0.04 -0.03 -0.04 -0.09 -0.18 0.07 23 1 -0.03 0.33 -0.23 -0.05 -0.32 0.08 -0.04 -0.16 0.16 13 14 15 A A A Frequencies -- 349.5240 387.0732 416.7990 Red. masses -- 1.9863 2.0173 3.0111 Frc consts -- 0.1430 0.1781 0.3082 IR Inten -- 0.1737 2.8964 4.1251 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.10 -0.27 0.24 0.01 -0.23 0.22 0.09 -0.07 2 6 0.14 -0.07 0.01 0.10 -0.03 -0.07 0.12 0.17 0.00 3 1 -0.25 -0.03 -0.12 -0.02 -0.17 -0.18 0.07 0.15 -0.02 4 1 0.26 -0.05 0.41 0.19 0.09 0.02 0.20 0.27 0.10 5 6 0.03 -0.04 0.01 -0.02 -0.02 0.05 0.02 0.16 -0.03 6 6 -0.02 -0.05 0.04 0.01 0.09 -0.09 -0.02 0.07 0.05 7 1 0.01 -0.04 0.22 0.10 0.03 -0.53 -0.13 0.10 0.13 8 1 -0.06 -0.21 0.00 0.03 0.53 -0.02 0.03 -0.04 0.05 9 6 -0.05 0.10 -0.02 -0.02 -0.04 -0.01 -0.02 0.00 0.05 10 1 -0.04 0.11 -0.03 -0.05 -0.07 -0.01 0.01 0.02 0.05 11 6 -0.15 0.04 -0.04 0.04 0.01 0.02 0.03 0.04 -0.01 12 1 -0.29 0.06 -0.13 0.13 0.02 0.10 0.13 -0.03 -0.03 13 1 -0.15 0.07 -0.05 0.03 -0.04 0.03 0.01 0.12 -0.04 14 1 -0.14 -0.13 0.02 0.04 0.12 -0.04 0.03 0.10 -0.05 15 6 0.06 -0.03 -0.02 0.07 -0.01 -0.04 0.01 -0.13 0.10 16 1 0.06 0.04 0.01 0.16 0.06 0.01 -0.25 -0.28 -0.02 17 1 0.13 -0.04 -0.09 0.13 -0.01 -0.13 0.28 -0.18 0.36 18 1 0.02 -0.11 -0.02 0.01 -0.07 -0.12 -0.06 -0.33 0.18 19 8 0.01 -0.01 0.03 -0.08 0.00 0.08 -0.09 -0.08 -0.16 20 8 0.00 0.00 -0.01 -0.08 -0.01 0.11 0.02 -0.04 0.02 21 8 -0.02 0.09 -0.02 -0.04 -0.02 0.02 -0.01 -0.07 -0.01 22 8 0.00 -0.02 0.03 -0.02 -0.01 -0.02 -0.05 -0.04 -0.01 23 1 -0.01 0.03 -0.02 -0.03 -0.05 -0.02 -0.03 -0.03 0.01 16 17 18 A A A Frequencies -- 442.1026 468.1108 572.4678 Red. masses -- 3.4101 2.9742 3.1761 Frc consts -- 0.3927 0.3840 0.6133 IR Inten -- 3.5021 6.2011 6.7090 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.43 -0.17 -0.01 -0.06 0.00 0.00 -0.18 0.06 2 6 -0.09 0.05 -0.11 -0.01 -0.07 0.00 0.01 -0.06 0.00 3 1 -0.12 -0.21 -0.23 0.00 -0.10 -0.01 0.02 0.09 0.07 4 1 -0.19 -0.03 -0.35 0.00 -0.04 -0.02 0.02 -0.09 0.09 5 6 0.12 -0.01 0.15 -0.02 -0.06 0.02 0.01 -0.03 -0.09 6 6 0.06 0.03 0.04 0.00 0.06 0.07 0.16 0.07 0.11 7 1 0.07 0.02 -0.02 0.08 0.02 -0.16 0.26 0.04 -0.10 8 1 0.00 0.10 0.03 0.16 0.28 0.15 0.31 0.24 0.16 9 6 0.03 0.04 -0.03 -0.11 0.06 0.19 0.15 0.10 0.08 10 1 0.06 0.08 -0.03 -0.05 0.19 0.17 0.32 0.18 0.11 11 6 -0.04 0.00 0.00 -0.06 0.16 -0.07 0.05 -0.06 0.01 12 1 -0.17 0.06 -0.02 0.22 -0.08 -0.21 -0.20 0.03 -0.06 13 1 -0.04 -0.05 0.01 -0.23 0.51 -0.23 -0.07 -0.07 -0.01 14 1 -0.03 -0.12 0.04 0.03 0.19 -0.24 0.12 -0.37 0.04 15 6 0.14 0.10 0.16 -0.02 0.02 -0.02 -0.09 0.00 -0.05 16 1 0.16 0.14 0.18 0.05 0.09 0.02 -0.24 -0.01 -0.09 17 1 0.04 0.12 0.11 -0.08 0.04 -0.11 -0.20 0.01 -0.02 18 1 0.19 0.17 0.20 0.00 0.07 -0.03 0.00 0.07 0.12 19 8 -0.03 -0.18 0.02 0.07 -0.01 0.02 -0.02 0.08 -0.04 20 8 0.02 0.04 -0.10 0.05 0.02 -0.08 -0.02 -0.02 0.06 21 8 -0.06 0.04 -0.07 0.07 -0.18 -0.03 -0.08 0.06 -0.09 22 8 -0.07 -0.10 0.01 -0.04 -0.04 -0.02 -0.12 -0.13 -0.01 23 1 -0.06 -0.08 0.03 0.00 0.08 0.01 -0.09 -0.09 0.03 19 20 21 A A A Frequencies -- 611.5296 751.8246 820.2717 Red. masses -- 3.1431 5.1537 2.5719 Frc consts -- 0.6925 1.7163 1.0196 IR Inten -- 5.3534 5.1771 4.0928 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.06 0.14 0.06 0.24 -0.01 0.02 -0.29 -0.02 2 6 -0.02 -0.01 -0.01 0.04 0.25 0.00 -0.02 -0.16 -0.03 3 1 -0.04 0.27 0.10 0.07 0.27 0.01 0.03 -0.15 0.00 4 1 -0.19 -0.33 -0.02 0.06 0.30 -0.01 0.04 -0.07 0.02 5 6 0.18 -0.01 -0.15 0.04 0.03 -0.10 0.03 0.05 -0.09 6 6 0.13 -0.13 -0.13 0.11 -0.02 -0.09 0.02 0.25 -0.02 7 1 0.12 -0.12 -0.06 0.08 0.00 0.15 -0.10 0.32 0.56 8 1 0.23 -0.19 -0.12 0.24 -0.30 -0.11 -0.08 -0.35 -0.14 9 6 -0.06 0.01 0.02 0.03 0.03 0.04 0.02 0.02 -0.06 10 1 -0.23 0.02 -0.03 -0.07 0.04 0.00 -0.02 -0.15 -0.01 11 6 -0.08 0.08 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.03 12 1 -0.01 0.01 -0.08 -0.04 0.00 -0.05 0.02 0.06 0.08 13 1 -0.19 0.20 -0.09 -0.11 0.07 -0.04 0.16 -0.12 0.06 14 1 -0.03 0.06 -0.11 0.07 -0.12 -0.05 -0.11 0.17 0.06 15 6 0.10 0.03 0.07 -0.17 -0.05 -0.16 0.04 0.02 0.00 16 1 -0.17 -0.03 -0.01 -0.18 -0.08 -0.19 -0.09 -0.02 -0.04 17 1 0.00 0.04 0.19 -0.16 -0.05 -0.17 0.01 0.02 0.09 18 1 0.22 0.10 0.32 -0.19 -0.06 -0.21 0.10 0.06 0.13 19 8 -0.10 0.05 0.01 0.03 -0.21 0.33 0.00 -0.03 0.07 20 8 -0.09 -0.01 0.13 -0.02 0.05 -0.05 -0.01 0.01 0.00 21 8 0.02 -0.05 0.02 -0.01 -0.02 0.01 -0.01 -0.08 0.09 22 8 0.01 0.02 -0.01 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 23 1 0.01 0.03 -0.02 -0.02 -0.01 -0.01 -0.04 -0.02 -0.04 22 23 24 A A A Frequencies -- 873.2620 892.6515 960.3620 Red. masses -- 2.8672 1.8119 1.4306 Frc consts -- 1.2883 0.8506 0.7774 IR Inten -- 1.9110 0.5868 0.5649 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.13 0.07 -0.03 0.10 0.04 0.00 0.41 -0.06 2 6 0.02 -0.04 -0.05 0.02 0.05 -0.01 0.03 -0.08 0.08 3 1 0.00 0.25 0.06 -0.02 0.15 0.02 -0.15 -0.41 -0.12 4 1 -0.06 -0.26 0.04 -0.04 -0.08 0.00 -0.12 -0.22 -0.23 5 6 0.08 0.04 -0.15 0.05 -0.03 0.01 0.06 0.06 0.05 6 6 -0.15 0.04 0.11 0.01 -0.01 0.14 0.00 -0.01 0.00 7 1 -0.28 0.04 -0.22 0.09 -0.05 -0.15 -0.05 0.00 -0.03 8 1 0.01 0.26 0.18 0.01 0.25 0.18 -0.02 0.02 0.00 9 6 -0.11 -0.06 0.05 0.03 -0.07 -0.08 0.01 -0.01 0.00 10 1 0.13 0.11 0.06 0.22 -0.24 0.02 -0.02 0.01 -0.01 11 6 0.02 -0.10 0.02 -0.09 0.10 -0.09 0.00 0.01 0.00 12 1 0.30 -0.26 0.02 -0.21 0.32 0.15 -0.04 0.02 -0.01 13 1 0.12 0.03 0.01 0.24 -0.25 0.12 -0.04 0.02 -0.01 14 1 -0.04 0.17 -0.02 -0.32 0.35 0.17 0.02 -0.04 -0.01 15 6 0.06 0.02 -0.03 -0.02 -0.03 -0.06 -0.05 0.06 -0.09 16 1 -0.26 -0.07 -0.14 -0.16 0.00 -0.07 -0.33 -0.24 -0.27 17 1 0.00 0.01 0.15 -0.18 -0.01 -0.06 0.25 0.00 0.28 18 1 0.17 0.04 0.24 0.08 0.06 0.11 -0.17 -0.22 -0.03 19 8 0.00 -0.06 0.10 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.11 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 22 8 0.05 0.02 0.05 0.00 0.01 -0.01 0.01 0.00 0.00 23 1 0.05 0.02 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 963.1344 994.4526 1020.1724 Red. masses -- 1.8946 1.6998 2.3511 Frc consts -- 1.0355 0.9904 1.4417 IR Inten -- 7.3908 3.5409 5.0608 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.16 -0.06 0.05 -0.31 -0.05 -0.15 0.11 0.13 2 6 -0.01 0.02 0.05 -0.07 -0.05 -0.02 0.08 -0.01 -0.05 3 1 -0.01 -0.21 -0.05 0.07 -0.12 0.01 -0.08 0.34 0.04 4 1 0.03 0.14 -0.06 0.09 0.22 0.05 -0.15 -0.46 0.00 5 6 0.02 -0.04 0.06 -0.07 0.08 -0.06 0.01 0.00 0.00 6 6 0.15 0.05 0.02 0.08 -0.06 0.00 -0.02 -0.01 0.01 7 1 0.21 0.06 0.22 0.00 -0.05 -0.10 0.12 -0.04 0.00 8 1 0.21 -0.16 0.00 0.45 -0.06 0.09 -0.01 0.04 0.03 9 6 -0.09 -0.05 -0.02 0.01 -0.07 0.03 -0.02 0.04 0.00 10 1 -0.12 -0.01 -0.04 0.18 -0.09 0.08 0.04 0.01 0.02 11 6 -0.08 -0.10 0.00 -0.05 0.03 -0.04 -0.02 -0.06 -0.01 12 1 0.43 -0.34 0.05 -0.07 0.11 0.07 0.19 -0.14 0.05 13 1 0.16 0.12 0.00 0.09 -0.08 0.04 0.13 -0.01 0.02 14 1 -0.19 0.44 -0.06 -0.15 0.17 0.07 -0.09 0.18 -0.01 15 6 -0.04 -0.04 -0.02 -0.01 0.09 0.07 -0.07 0.04 0.05 16 1 0.00 0.05 0.02 0.19 -0.08 0.05 0.25 -0.04 0.09 17 1 -0.18 -0.01 -0.14 0.41 0.03 0.17 0.25 0.00 -0.01 18 1 0.02 0.06 0.01 -0.24 -0.17 -0.24 -0.29 -0.15 -0.33 19 8 0.00 0.03 -0.04 0.00 -0.02 0.03 -0.01 -0.01 0.00 20 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.06 -0.06 -0.01 0.02 -0.05 0.14 0.09 0.11 22 8 0.01 0.00 0.01 0.02 0.01 0.02 -0.11 -0.07 -0.12 23 1 0.02 0.00 0.03 0.02 0.01 0.03 -0.01 0.07 0.01 28 29 30 A A A Frequencies -- 1031.2462 1096.7875 1116.5860 Red. masses -- 2.2650 1.8075 2.1243 Frc consts -- 1.4192 1.2810 1.5604 IR Inten -- 0.5902 8.3935 4.4261 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.14 -0.14 -0.01 -0.19 0.02 0.05 0.30 -0.06 2 6 -0.09 0.02 0.05 -0.03 0.03 -0.04 0.02 0.03 0.07 3 1 0.09 -0.36 -0.04 0.06 0.14 0.04 -0.07 -0.20 -0.06 4 1 0.15 0.52 -0.01 0.07 0.16 0.10 -0.02 0.05 -0.14 5 6 -0.03 0.00 -0.02 -0.07 -0.04 0.01 -0.03 -0.05 -0.07 6 6 -0.02 -0.07 0.00 0.02 -0.05 0.05 -0.06 -0.02 -0.06 7 1 -0.13 -0.06 -0.14 0.49 -0.16 -0.03 0.10 -0.05 0.01 8 1 0.03 0.03 0.03 -0.21 0.17 0.03 0.24 -0.08 0.00 9 6 -0.01 -0.04 0.01 0.00 0.14 -0.09 -0.11 0.17 0.10 10 1 0.00 -0.04 0.01 -0.10 0.16 -0.13 0.11 0.11 0.19 11 6 -0.01 0.01 0.01 -0.01 -0.07 0.01 0.08 -0.07 -0.12 12 1 0.00 -0.01 -0.01 0.22 -0.20 0.01 -0.04 0.16 0.16 13 1 -0.05 0.04 -0.01 0.11 0.04 0.00 0.43 -0.52 0.13 14 1 0.01 -0.01 -0.01 -0.02 0.11 -0.06 -0.12 0.01 0.20 15 6 0.09 0.00 -0.05 0.05 0.09 -0.03 0.03 -0.01 0.03 16 1 -0.31 -0.02 -0.15 -0.22 -0.16 -0.18 0.06 0.04 0.05 17 1 -0.13 0.01 0.13 0.25 0.04 0.33 -0.02 0.00 -0.03 18 1 0.27 0.09 0.35 -0.01 -0.13 0.12 0.08 0.05 0.06 19 8 0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 21 8 0.13 0.11 0.09 -0.04 -0.07 0.04 0.01 -0.03 0.00 22 8 -0.10 -0.06 -0.10 0.01 0.02 0.01 0.00 0.00 0.00 23 1 0.00 0.07 0.03 -0.05 -0.06 -0.07 0.00 0.02 -0.01 31 32 33 A A A Frequencies -- 1153.2796 1191.1368 1226.8630 Red. masses -- 1.8562 2.4258 2.6924 Frc consts -- 1.4546 2.0278 2.3877 IR Inten -- 20.6511 39.5301 15.2580 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.12 -0.03 -0.11 -0.15 0.11 0.01 -0.46 -0.02 2 6 0.00 0.00 0.04 0.02 0.03 -0.09 -0.09 -0.06 -0.07 3 1 -0.04 -0.12 -0.04 0.05 0.36 0.07 0.21 -0.02 0.07 4 1 -0.01 0.03 -0.08 0.01 -0.10 0.17 0.09 0.12 0.23 5 6 0.00 0.00 -0.05 -0.05 -0.09 0.18 0.21 0.16 0.16 6 6 -0.08 -0.03 -0.08 0.01 0.03 -0.13 0.03 -0.09 -0.02 7 1 -0.19 -0.01 -0.10 0.02 0.05 0.19 -0.42 0.01 -0.14 8 1 -0.11 -0.05 -0.10 -0.19 -0.21 -0.21 -0.05 0.11 0.00 9 6 0.19 0.05 0.03 0.02 -0.05 0.17 -0.03 0.12 0.02 10 1 0.62 0.23 0.10 0.22 -0.15 0.26 -0.05 0.25 -0.02 11 6 -0.11 -0.02 0.02 -0.02 0.01 -0.04 0.01 -0.05 -0.05 12 1 0.26 -0.19 0.06 -0.04 0.10 0.09 0.09 -0.01 0.07 13 1 0.07 0.26 -0.02 0.08 -0.09 0.03 0.21 -0.17 0.04 14 1 -0.16 0.37 -0.09 -0.13 0.10 0.10 -0.07 0.06 0.04 15 6 0.01 -0.02 0.02 0.04 0.05 -0.07 -0.07 -0.04 -0.04 16 1 0.07 0.04 0.05 -0.29 -0.12 -0.21 -0.10 0.01 -0.04 17 1 -0.04 -0.01 -0.06 0.05 0.03 0.26 -0.20 -0.02 -0.20 18 1 0.04 0.05 0.00 0.03 -0.13 0.17 -0.11 -0.02 -0.17 19 8 0.00 0.00 0.00 0.05 -0.01 -0.03 0.01 -0.02 -0.02 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.01 0.01 21 8 -0.05 -0.02 0.02 0.01 0.04 -0.06 0.00 -0.02 0.02 22 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.03 -0.05 -0.02 0.07 0.06 0.10 -0.04 -0.03 -0.06 34 35 36 A A A Frequencies -- 1272.0559 1283.8065 1324.0332 Red. masses -- 1.8599 4.8857 2.2486 Frc consts -- 1.7732 4.7443 2.3225 IR Inten -- 19.7409 0.7811 12.8089 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.03 0.10 0.16 0.03 -0.16 -0.06 -0.03 0.09 2 6 0.05 -0.01 -0.02 -0.06 0.04 0.05 0.05 -0.04 0.01 3 1 -0.09 0.08 -0.03 0.11 -0.13 0.03 -0.17 -0.10 -0.09 4 1 -0.05 -0.20 0.01 0.07 0.32 -0.04 -0.09 -0.24 -0.10 5 6 -0.10 0.04 0.07 0.15 -0.15 -0.15 -0.13 0.22 -0.03 6 6 -0.02 0.00 0.00 -0.03 0.04 0.07 0.04 -0.07 0.01 7 1 -0.17 0.03 -0.05 -0.05 0.04 0.01 0.29 -0.13 -0.02 8 1 0.74 -0.14 0.15 -0.50 0.17 -0.01 -0.36 0.13 -0.06 9 6 -0.03 0.01 -0.10 0.00 -0.01 0.01 0.07 0.03 0.07 10 1 0.22 0.27 -0.11 -0.11 -0.13 0.01 -0.42 -0.33 0.04 11 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.03 -0.02 -0.03 12 1 0.00 -0.05 -0.08 -0.02 0.02 0.00 0.05 0.02 0.10 13 1 -0.04 0.03 0.00 -0.04 0.02 -0.01 0.09 0.02 0.00 14 1 0.08 -0.06 -0.06 0.01 -0.01 0.01 -0.08 0.07 0.02 15 6 0.04 -0.02 -0.03 -0.06 0.05 0.05 0.04 -0.07 0.00 16 1 -0.08 0.07 -0.02 0.23 -0.14 0.04 -0.07 0.23 0.08 17 1 -0.11 0.00 0.07 0.29 0.01 -0.04 -0.18 -0.03 -0.03 18 1 0.11 0.02 0.15 -0.18 -0.07 -0.15 0.16 0.18 0.02 19 8 0.11 -0.06 -0.04 0.25 -0.12 -0.13 0.07 -0.06 -0.01 20 8 -0.09 0.05 0.04 -0.25 0.13 0.13 -0.05 0.03 0.01 21 8 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.07 -0.06 -0.10 0.02 0.01 0.03 0.09 0.07 0.12 37 38 39 A A A Frequencies -- 1352.3300 1385.4793 1399.5410 Red. masses -- 1.2942 1.3065 1.1495 Frc consts -- 1.3945 1.4776 1.3266 IR Inten -- 0.4203 32.4696 34.0465 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.14 -0.02 -0.01 0.04 0.00 0.01 0.00 -0.02 2 6 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 3 1 0.05 -0.13 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.01 4 1 -0.03 -0.04 0.02 0.00 -0.01 -0.03 0.00 0.00 0.03 5 6 0.06 0.07 0.01 -0.04 0.03 -0.02 0.02 0.00 0.01 6 6 -0.06 0.00 -0.03 0.08 0.00 0.00 -0.03 0.01 0.00 7 1 0.65 -0.14 0.15 0.06 0.00 0.03 0.12 -0.02 0.02 8 1 -0.04 0.00 -0.03 -0.38 0.03 -0.10 0.08 -0.02 0.02 9 6 -0.09 -0.02 -0.03 -0.05 -0.09 0.03 0.00 -0.02 -0.01 10 1 0.57 -0.14 0.20 0.16 0.71 -0.15 -0.03 0.32 -0.12 11 6 0.01 0.03 0.04 0.05 -0.01 -0.04 0.03 -0.04 -0.01 12 1 0.01 -0.06 -0.09 -0.16 0.14 0.02 -0.19 0.12 0.03 13 1 -0.10 0.00 0.01 -0.14 -0.02 -0.07 -0.07 0.11 -0.08 14 1 0.09 -0.13 -0.02 -0.12 0.14 0.15 -0.05 0.17 0.02 15 6 -0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 16 1 -0.05 0.03 0.01 -0.02 0.06 0.02 0.02 0.00 0.00 17 1 -0.04 -0.01 -0.08 0.00 -0.01 0.02 0.02 -0.01 0.00 18 1 0.00 0.06 -0.07 0.02 0.05 -0.03 0.01 0.01 0.02 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.01 0.02 -0.05 -0.01 0.02 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.04 23 1 0.00 0.01 0.00 -0.19 -0.16 -0.24 0.47 0.40 0.60 40 41 42 A A A Frequencies -- 1410.4034 1414.5890 1425.9738 Red. masses -- 1.2874 1.2863 1.3336 Frc consts -- 1.5089 1.5165 1.5977 IR Inten -- 16.0236 4.2333 37.2634 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 -0.09 0.01 -0.03 -0.02 -0.02 0.31 -0.10 2 6 -0.01 -0.07 0.00 -0.01 0.00 -0.01 0.00 -0.10 0.01 3 1 0.01 0.24 0.13 0.06 -0.04 0.01 -0.15 0.46 0.17 4 1 0.10 0.18 -0.05 -0.01 -0.02 0.05 0.16 0.35 -0.22 5 6 0.02 0.03 0.02 0.03 0.01 0.02 -0.03 0.02 0.00 6 6 0.00 -0.01 -0.01 -0.06 0.01 -0.01 0.06 -0.03 0.00 7 1 0.05 -0.01 0.03 0.15 -0.04 -0.01 -0.20 0.04 0.04 8 1 -0.03 0.04 -0.01 0.18 -0.05 0.04 -0.11 0.12 -0.01 9 6 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 0.05 -0.03 10 1 0.03 0.06 -0.01 -0.12 -0.22 0.04 0.27 -0.28 0.16 11 6 -0.03 0.04 0.00 0.06 -0.10 0.01 0.03 -0.04 0.03 12 1 0.15 -0.08 -0.03 -0.38 0.24 0.13 -0.17 0.03 -0.05 13 1 0.08 -0.13 0.07 -0.19 0.39 -0.21 -0.12 0.12 -0.06 14 1 0.03 -0.15 -0.01 -0.11 0.41 0.03 0.02 0.15 -0.04 15 6 -0.09 -0.03 -0.09 -0.04 -0.01 -0.04 0.03 0.00 0.02 16 1 0.47 0.19 0.14 0.18 0.05 0.04 -0.16 0.00 -0.02 17 1 0.30 -0.09 0.32 0.11 -0.03 0.10 -0.10 0.02 -0.06 18 1 0.19 0.16 0.42 0.07 0.05 0.17 -0.05 -0.03 -0.14 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 0.02 0.00 -0.01 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 23 1 0.03 0.03 0.03 -0.18 -0.16 -0.22 0.06 0.05 0.07 43 44 45 A A A Frequencies -- 1434.1571 1464.8495 1481.5147 Red. masses -- 1.4323 1.0794 1.0552 Frc consts -- 1.7357 1.3646 1.3646 IR Inten -- 0.2899 3.9194 4.8343 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.26 0.18 -0.04 -0.14 0.10 0.16 0.21 -0.25 2 6 0.03 0.08 0.00 0.02 0.02 0.01 -0.03 0.01 -0.01 3 1 -0.07 -0.32 -0.19 -0.17 -0.04 -0.08 0.47 -0.07 0.14 4 1 -0.12 -0.23 0.07 -0.01 0.02 -0.08 -0.09 -0.25 0.23 5 6 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.02 6 6 0.11 -0.02 0.02 -0.01 -0.05 -0.06 0.01 -0.02 -0.02 7 1 -0.39 0.08 -0.13 -0.10 0.04 0.63 -0.11 0.03 0.23 8 1 -0.28 0.00 -0.07 0.13 0.62 0.10 0.03 0.25 0.04 9 6 -0.08 0.06 -0.04 0.01 -0.01 0.00 0.00 0.01 -0.01 10 1 0.33 -0.19 0.16 -0.02 0.03 -0.02 0.01 -0.04 0.01 11 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.10 -0.03 -0.10 0.02 -0.01 -0.01 -0.01 -0.04 -0.07 13 1 -0.08 0.01 -0.01 -0.07 -0.02 -0.02 -0.05 -0.04 0.01 14 1 0.04 0.09 -0.05 -0.04 0.02 0.06 -0.01 0.05 0.00 15 6 -0.03 0.00 -0.03 -0.01 0.01 0.00 0.02 -0.02 -0.01 16 1 0.23 0.05 0.06 0.07 -0.18 -0.05 -0.13 0.38 0.10 17 1 0.11 -0.03 0.15 0.07 0.01 -0.15 -0.07 -0.02 0.34 18 1 0.06 0.01 0.20 0.04 0.03 0.13 -0.06 0.00 -0.23 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.10 0.08 0.12 -0.01 -0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1494.9745 1500.6297 1503.2275 Red. masses -- 1.0622 1.0624 1.0725 Frc consts -- 1.3987 1.4096 1.4279 IR Inten -- 3.2582 2.9444 4.9470 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.01 -0.07 0.28 -0.04 -0.19 -0.11 0.23 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 -0.01 3 1 0.01 -0.01 0.00 0.29 -0.08 0.07 -0.28 -0.05 -0.14 4 1 -0.01 -0.02 0.00 0.04 -0.09 0.32 0.09 0.18 -0.02 5 6 0.00 -0.01 0.00 -0.04 0.01 0.01 0.03 -0.04 0.01 6 6 0.02 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 7 1 -0.05 0.02 0.08 -0.04 0.00 -0.03 -0.02 0.01 0.01 8 1 -0.03 0.08 0.00 -0.03 -0.02 -0.01 0.05 -0.01 0.02 9 6 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.11 0.04 0.00 0.03 -0.02 0.02 -0.03 0.01 -0.01 11 6 -0.04 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.03 0.29 0.52 -0.06 0.00 -0.04 -0.02 -0.01 -0.03 13 1 0.42 0.49 -0.06 0.07 0.00 0.02 0.00 -0.02 0.01 14 1 0.16 -0.37 -0.14 0.05 0.03 -0.09 0.00 0.02 -0.02 15 6 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.02 -0.04 0.00 16 1 -0.02 0.05 0.02 -0.14 -0.31 -0.12 -0.34 0.36 0.06 17 1 0.01 0.00 0.05 0.41 -0.04 -0.41 0.35 -0.08 0.21 18 1 -0.01 0.01 -0.04 0.20 0.41 0.05 0.07 0.41 -0.38 19 8 0.00 0.00 0.00 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1510.7539 1537.0670 3050.1995 Red. masses -- 1.0490 1.0568 1.0370 Frc consts -- 1.4107 1.4710 5.6842 IR Inten -- 6.5727 8.6781 13.3292 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.05 0.00 -0.46 0.33 0.32 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.00 0.00 0.00 3 1 0.04 -0.01 0.01 -0.02 -0.22 -0.12 0.00 0.00 0.00 4 1 0.01 0.00 0.06 0.26 0.21 0.50 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.01 -0.07 0.05 -0.01 0.04 -0.01 -0.06 0.01 8 1 0.03 -0.05 0.00 -0.02 0.05 0.00 0.01 0.01 -0.04 9 6 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.06 -0.10 0.02 0.01 -0.01 0.00 0.02 -0.02 -0.07 11 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.03 -0.04 -0.01 12 1 0.40 -0.01 0.30 -0.01 0.01 0.00 0.23 0.39 -0.25 13 1 -0.44 0.10 -0.17 0.01 0.01 0.00 -0.16 0.20 0.64 14 1 -0.27 -0.24 0.58 0.01 0.00 -0.01 -0.40 -0.13 -0.24 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.03 -0.02 -0.01 0.11 0.04 0.04 0.00 0.00 0.00 17 1 0.06 -0.01 -0.03 -0.22 0.03 0.08 0.00 0.00 0.00 18 1 0.02 0.06 -0.01 -0.09 -0.23 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.4999 3062.2508 3068.9686 Red. masses -- 1.0400 1.0673 1.0719 Frc consts -- 5.7317 5.8966 5.9484 IR Inten -- 6.5834 9.5584 24.3205 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 0.02 -0.04 -0.01 -0.04 0.07 0.02 0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.02 0.02 -0.04 -0.02 -0.02 0.06 0.05 0.05 -0.12 4 1 -0.03 0.02 0.01 0.06 -0.03 -0.01 -0.11 0.05 0.03 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 0.02 0.00 0.03 0.04 0.00 -0.03 -0.03 7 1 -0.05 -0.22 0.02 -0.09 -0.39 0.04 0.10 0.46 -0.05 8 1 0.06 0.05 -0.26 0.13 0.10 -0.51 -0.09 -0.08 0.40 9 6 0.00 0.00 -0.01 0.01 -0.02 -0.05 0.02 -0.02 -0.06 10 1 -0.04 0.04 0.15 -0.17 0.17 0.58 -0.19 0.20 0.66 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.01 0.01 0.00 0.03 0.04 -0.03 0.05 0.08 -0.05 13 1 0.01 -0.01 -0.02 0.01 -0.02 -0.06 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.09 -0.03 -0.05 15 6 -0.03 -0.02 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 16 1 -0.12 -0.19 0.49 0.05 0.07 -0.19 -0.01 -0.02 0.05 17 1 0.07 0.59 0.02 -0.03 -0.24 -0.01 0.01 0.05 0.00 18 1 0.38 -0.20 -0.14 -0.16 0.08 0.06 0.05 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3073.5187 3110.9287 3129.3377 Red. masses -- 1.0368 1.1025 1.1017 Frc consts -- 5.7707 6.2864 6.3567 IR Inten -- 5.8097 4.9112 21.3294 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.10 -0.35 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.19 -0.21 0.53 -0.01 0.00 0.01 0.00 0.00 -0.01 4 1 0.50 -0.24 -0.13 -0.01 0.00 0.00 0.01 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 -0.01 -0.03 -0.07 0.06 0.00 0.01 -0.01 7 1 0.03 0.13 -0.01 0.15 0.71 -0.05 -0.02 -0.07 0.00 8 1 -0.03 -0.02 0.12 0.15 0.10 -0.63 -0.01 -0.01 0.07 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 -0.03 0.03 0.09 0.02 -0.02 -0.07 -0.04 0.05 0.14 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.09 12 1 0.01 0.01 -0.01 -0.05 -0.08 0.05 -0.28 -0.50 0.30 13 1 0.00 0.00 0.00 -0.02 0.02 0.07 -0.16 0.21 0.63 14 1 -0.02 0.00 -0.01 -0.02 0.00 -0.02 0.23 0.07 0.12 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 -0.01 -0.02 0.06 -0.02 -0.02 0.07 0.01 0.01 -0.03 17 1 0.01 0.09 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 18 1 0.06 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3136.7318 3138.2369 3150.0071 Red. masses -- 1.1025 1.1018 1.1027 Frc consts -- 6.3913 6.3935 6.4466 IR Inten -- 15.4213 21.0093 1.7917 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.09 0.03 0.07 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.05 3 1 0.02 0.02 -0.05 0.00 0.00 0.01 -0.15 -0.17 0.41 4 1 0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.35 0.18 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 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.06 0.00 0.02 0.07 -0.01 0.00 -0.01 0.00 8 1 -0.01 -0.01 0.06 0.01 0.01 -0.04 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 -0.01 0.01 0.02 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.07 -0.05 -0.03 0.00 0.00 0.00 12 1 0.03 0.05 -0.04 0.22 0.40 -0.26 0.00 0.00 0.00 13 1 -0.01 0.01 0.04 -0.06 0.04 0.16 0.00 0.00 0.00 14 1 0.12 0.04 0.07 0.67 0.20 0.40 0.00 0.00 0.00 15 6 0.01 0.08 -0.05 0.00 -0.01 0.01 -0.05 0.04 0.04 16 1 -0.16 -0.23 0.64 0.03 0.04 -0.11 0.05 0.10 -0.23 17 1 -0.08 -0.67 -0.04 0.01 0.11 0.01 -0.04 -0.27 0.00 18 1 0.07 -0.02 -0.03 -0.01 0.00 0.00 0.58 -0.28 -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 61 62 63 A A A Frequencies -- 3153.9293 3161.9861 3837.1084 Red. masses -- 1.1019 1.1031 1.0684 Frc consts -- 6.4580 6.4981 9.2685 IR Inten -- 16.2881 15.0479 41.7333 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.05 0.16 0.55 0.18 0.56 0.00 0.00 0.00 2 6 0.03 0.00 -0.06 -0.08 0.01 -0.05 0.00 0.00 0.00 3 1 -0.19 -0.21 0.52 -0.06 -0.05 0.12 0.00 0.00 0.00 4 1 -0.37 0.19 0.09 0.48 -0.24 -0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.11 0.27 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.03 0.15 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 18 1 -0.46 0.23 0.16 0.06 -0.03 -0.02 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 0.06 -0.01 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.86 0.23 0.46 ------------------- - 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 -- 850.610082414.012902532.90006 X 0.99912 -0.02921 0.03006 Y 0.02875 0.99946 0.01579 Z -0.03050 -0.01492 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10183 0.03588 0.03420 Rotational constants (GHZ): 2.12170 0.74761 0.71252 Zero-point vibrational energy 508942.3 (Joules/Mol) 121.64013 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.85 113.54 132.30 174.49 283.72 (Kelvin) 326.88 331.56 362.92 375.60 403.63 439.63 462.29 502.89 556.91 599.68 636.09 673.51 823.65 879.85 1081.71 1180.19 1256.43 1284.32 1381.75 1385.73 1430.79 1467.80 1483.73 1578.03 1606.52 1659.31 1713.78 1765.18 1830.20 1847.11 1904.99 1945.70 1993.39 2013.62 2029.25 2035.28 2051.66 2063.43 2107.59 2131.57 2150.93 2159.07 2162.81 2173.64 2211.49 4388.55 4400.49 4405.89 4415.56 4422.10 4475.93 4502.41 4513.05 4515.22 4532.15 4537.80 4549.39 5520.74 Zero-point correction= 0.193846 (Hartree/Particle) Thermal correction to Energy= 0.206051 Thermal correction to Enthalpy= 0.206995 Thermal correction to Gibbs Free Energy= 0.155461 Sum of electronic and zero-point Energies= -536.991945 Sum of electronic and thermal Energies= -536.979740 Sum of electronic and thermal Enthalpies= -536.978796 Sum of electronic and thermal Free Energies= -537.030330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.299 44.268 108.463 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.032 Vibrational 127.521 38.306 36.145 Vibration 1 0.596 1.976 4.661 Vibration 2 0.600 1.963 3.918 Vibration 3 0.602 1.955 3.618 Vibration 4 0.609 1.931 3.080 Vibration 5 0.637 1.844 2.159 Vibration 6 0.651 1.800 1.901 Vibration 7 0.652 1.794 1.875 Vibration 8 0.664 1.759 1.715 Vibration 9 0.669 1.744 1.655 Vibration 10 0.680 1.710 1.530 Vibration 11 0.696 1.663 1.386 Vibration 12 0.707 1.633 1.303 Vibration 13 0.727 1.576 1.168 Vibration 14 0.755 1.498 1.011 Vibration 15 0.780 1.434 0.903 Vibration 16 0.802 1.378 0.820 Vibration 17 0.825 1.321 0.743 Vibration 18 0.929 1.091 0.500 Vibration 19 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.311218D-71 -71.506936 -164.650804 Total V=0 0.452682D+18 17.655793 40.653967 Vib (Bot) 0.266412D-85 -85.574447 -197.042445 Vib (Bot) 1 0.381913D+01 0.581964 1.340022 Vib (Bot) 2 0.261021D+01 0.416675 0.959430 Vib (Bot) 3 0.223529D+01 0.349333 0.804369 Vib (Bot) 4 0.168457D+01 0.226489 0.521509 Vib (Bot) 5 0.101223D+01 0.005279 0.012156 Vib (Bot) 6 0.867979D+00 -0.061491 -0.141588 Vib (Bot) 7 0.854507D+00 -0.068285 -0.157231 Vib (Bot) 8 0.772912D+00 -0.111870 -0.257589 Vib (Bot) 9 0.743635D+00 -0.128640 -0.296205 Vib (Bot) 10 0.685136D+00 -0.164223 -0.378137 Vib (Bot) 11 0.620438D+00 -0.207302 -0.477330 Vib (Bot) 12 0.584600D+00 -0.233142 -0.536828 Vib (Bot) 13 0.528023D+00 -0.277348 -0.638616 Vib (Bot) 14 0.464786D+00 -0.332747 -0.766178 Vib (Bot) 15 0.422309D+00 -0.374369 -0.862018 Vib (Bot) 16 0.390365D+00 -0.408529 -0.940672 Vib (Bot) 17 0.360903D+00 -0.442610 -1.019147 Vib (Bot) 18 0.268190D+00 -0.571558 -1.316060 Vib (Bot) 19 0.241274D+00 -0.617489 -1.421820 Vib (V=0) 0.387510D+04 3.588283 8.262326 Vib (V=0) 1 0.435172D+01 0.638661 1.470571 Vib (V=0) 2 0.315766D+01 0.499366 1.149833 Vib (V=0) 3 0.279052D+01 0.445686 1.026230 Vib (V=0) 4 0.225720D+01 0.353571 0.814127 Vib (V=0) 5 0.162899D+01 0.211917 0.487958 Vib (V=0) 6 0.150169D+01 0.176581 0.406593 Vib (V=0) 7 0.149004D+01 0.173198 0.398804 Vib (V=0) 8 0.142054D+01 0.152453 0.351037 Vib (V=0) 9 0.139610D+01 0.144916 0.333682 Vib (V=0) 10 0.134818D+01 0.129748 0.298757 Vib (V=0) 11 0.129683D+01 0.112884 0.259925 Vib (V=0) 12 0.126926D+01 0.103550 0.238432 Vib (V=0) 13 0.122719D+01 0.088912 0.204728 Vib (V=0) 14 0.118266D+01 0.072860 0.167767 Vib (V=0) 15 0.115448D+01 0.062387 0.143651 Vib (V=0) 16 0.113434D+01 0.054743 0.126049 Vib (V=0) 17 0.111664D+01 0.047915 0.110328 Vib (V=0) 18 0.106739D+01 0.028321 0.065212 Vib (V=0) 19 0.105517D+01 0.023322 0.053702 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.816377D+06 5.911890 13.612631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000061 -0.000000470 -0.000003731 2 6 0.000002473 -0.000000610 0.000005761 3 1 -0.000002394 -0.000001727 0.000000836 4 1 0.000002175 -0.000000992 -0.000002055 5 6 0.000005700 0.000012457 -0.000022256 6 6 -0.000003713 -0.000004827 0.000005869 7 1 0.000001150 0.000001914 0.000000764 8 1 0.000000205 0.000000270 0.000006329 9 6 0.000006157 0.000002885 -0.000006576 10 1 0.000000550 0.000000046 -0.000003735 11 6 0.000000901 -0.000004025 0.000000343 12 1 0.000001552 0.000001019 0.000001953 13 1 -0.000001506 0.000001762 0.000003950 14 1 -0.000002561 -0.000002286 0.000000269 15 6 -0.000004625 -0.000000805 0.000002714 16 1 0.000000213 -0.000002537 0.000004161 17 1 -0.000001004 0.000002326 0.000001189 18 1 0.000000580 -0.000001771 -0.000001519 19 8 0.000008420 -0.000010824 0.000005458 20 8 -0.000008500 0.000006992 0.000000103 21 8 -0.000003501 0.000002700 0.000005291 22 8 0.000005391 -0.000002501 -0.000008551 23 1 -0.000007726 0.000001004 0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022256 RMS 0.000004918 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009900 RMS 0.000002573 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 --- 0.00192 0.00273 0.00287 0.00342 0.00557 Eigenvalues --- 0.00671 0.00692 0.00961 0.03391 0.03652 Eigenvalues --- 0.03747 0.03927 0.04393 0.04462 0.04478 Eigenvalues --- 0.04542 0.04569 0.04647 0.05657 0.06714 Eigenvalues --- 0.07212 0.07651 0.07850 0.11047 0.12305 Eigenvalues --- 0.12331 0.12703 0.13102 0.13287 0.14076 Eigenvalues --- 0.14163 0.14757 0.14911 0.17840 0.17998 Eigenvalues --- 0.18337 0.19075 0.19962 0.21708 0.25144 Eigenvalues --- 0.27035 0.28189 0.29091 0.29941 0.31660 Eigenvalues --- 0.32397 0.33686 0.33902 0.34017 0.34083 Eigenvalues --- 0.34153 0.34278 0.34421 0.34546 0.34695 Eigenvalues --- 0.34924 0.34932 0.35095 0.35993 0.39235 Eigenvalues --- 0.43413 0.52788 0.53417 Angle between quadratic step and forces= 73.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010190 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 0.00000 0.00001 0.00001 2.05538 R2 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 R3 2.05598 0.00000 0.00000 0.00001 0.00001 2.05599 R4 2.86717 0.00000 0.00000 0.00002 0.00002 2.86720 R5 2.88451 0.00000 0.00000 0.00001 0.00001 2.88452 R6 2.87088 0.00000 0.00000 0.00001 0.00001 2.87088 R7 2.80290 -0.00001 0.00000 -0.00007 -0.00007 2.80282 R8 2.06181 0.00000 0.00000 0.00001 0.00001 2.06182 R9 2.06369 0.00001 0.00000 0.00001 0.00001 2.06370 R10 2.88165 0.00000 0.00000 0.00000 0.00000 2.88165 R11 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 R12 2.86783 0.00000 0.00000 -0.00001 -0.00001 2.86783 R13 2.70005 0.00000 0.00000 0.00001 0.00001 2.70006 R14 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 R15 2.06217 0.00000 0.00000 0.00001 0.00001 2.06218 R16 2.05790 0.00000 0.00000 0.00001 0.00001 2.05791 R17 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R18 2.05969 0.00000 0.00000 0.00001 0.00001 2.05970 R19 2.05633 0.00000 0.00000 0.00001 0.00001 2.05634 R20 2.45092 -0.00001 0.00000 -0.00002 -0.00002 2.45090 R21 2.69013 0.00000 0.00000 0.00002 0.00002 2.69015 R22 1.81801 0.00001 0.00000 0.00002 0.00002 1.81803 A1 1.88268 0.00000 0.00000 -0.00001 -0.00001 1.88267 A2 1.90316 0.00000 0.00000 -0.00001 -0.00001 1.90315 A3 1.94715 0.00000 0.00000 -0.00002 -0.00002 1.94712 A4 1.90428 0.00000 0.00000 0.00002 0.00002 1.90430 A5 1.90905 0.00000 0.00000 0.00000 0.00000 1.90906 A6 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A7 2.00119 0.00000 0.00000 -0.00004 -0.00004 2.00115 A8 1.95252 0.00000 0.00000 -0.00003 -0.00003 1.95249 A9 1.89688 0.00000 0.00000 0.00003 0.00003 1.89691 A10 1.93209 0.00000 0.00000 -0.00003 -0.00003 1.93206 A11 1.78860 0.00000 0.00000 0.00003 0.00003 1.78863 A12 1.88153 0.00000 0.00000 0.00004 0.00004 1.88157 A13 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A14 1.89343 0.00000 0.00000 0.00001 0.00001 1.89344 A15 2.03546 0.00000 0.00000 -0.00001 -0.00001 2.03545 A16 1.86093 0.00000 0.00000 -0.00001 -0.00001 1.86092 A17 1.89555 0.00000 0.00000 -0.00001 -0.00001 1.89554 A18 1.89119 0.00000 0.00000 0.00004 0.00004 1.89123 A19 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A20 1.96102 0.00000 0.00000 0.00000 0.00000 1.96102 A21 1.82631 0.00000 0.00000 0.00001 0.00001 1.82632 A22 1.91704 0.00000 0.00000 0.00001 0.00001 1.91705 A23 1.88442 0.00000 0.00000 0.00001 0.00001 1.88443 A24 1.94499 -0.00001 0.00000 -0.00004 -0.00004 1.94495 A25 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A26 1.92998 0.00000 0.00000 0.00000 0.00000 1.92998 A27 1.93156 0.00000 0.00000 -0.00002 -0.00002 1.93155 A28 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89524 A29 1.88150 0.00000 0.00000 0.00003 0.00003 1.88152 A30 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A31 1.91146 0.00000 0.00000 0.00001 0.00001 1.91147 A32 1.93717 0.00000 0.00000 0.00001 0.00001 1.93718 A33 1.92278 0.00000 0.00000 -0.00002 -0.00002 1.92275 A34 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A35 1.89541 0.00000 0.00000 -0.00001 -0.00001 1.89540 A36 1.90044 0.00000 0.00000 0.00001 0.00001 1.90045 A37 1.98077 0.00001 0.00000 0.00003 0.00003 1.98080 A38 1.89047 0.00000 0.00000 -0.00002 -0.00002 1.89045 A39 1.77488 0.00000 0.00000 -0.00001 -0.00001 1.77487 D1 1.02005 0.00000 0.00000 0.00023 0.00023 1.02028 D2 -3.04457 0.00000 0.00000 0.00013 0.00013 -3.04444 D3 -0.96908 0.00000 0.00000 0.00018 0.00018 -0.96889 D4 -1.06143 0.00000 0.00000 0.00025 0.00025 -1.06118 D5 1.15713 0.00000 0.00000 0.00016 0.00016 1.15729 D6 -3.05056 0.00000 0.00000 0.00021 0.00021 -3.05035 D7 3.13233 0.00000 0.00000 0.00021 0.00021 3.13254 D8 -0.93229 0.00000 0.00000 0.00012 0.00012 -0.93217 D9 1.14320 0.00000 0.00000 0.00017 0.00017 1.14337 D10 -3.00602 0.00000 0.00000 -0.00013 -0.00013 -3.00615 D11 1.26913 0.00000 0.00000 -0.00011 -0.00011 1.26902 D12 -0.87096 0.00000 0.00000 -0.00017 -0.00017 -0.87113 D13 1.04820 0.00000 0.00000 -0.00003 -0.00003 1.04816 D14 -0.95984 0.00000 0.00000 -0.00002 -0.00002 -0.95986 D15 -3.09993 0.00000 0.00000 -0.00007 -0.00007 -3.10000 D16 -0.95428 0.00000 0.00000 -0.00009 -0.00009 -0.95437 D17 -2.96232 0.00000 0.00000 -0.00007 -0.00007 -2.96239 D18 1.18078 0.00000 0.00000 -0.00012 -0.00012 1.18065 D19 -1.06291 0.00000 0.00000 0.00020 0.00020 -1.06271 D20 3.12707 0.00000 0.00000 0.00018 0.00018 3.12725 D21 1.02076 0.00000 0.00000 0.00018 0.00018 1.02094 D22 1.19241 0.00000 0.00000 0.00010 0.00010 1.19251 D23 -0.90080 0.00000 0.00000 0.00009 0.00009 -0.90071 D24 -3.00711 0.00000 0.00000 0.00009 0.00009 -3.00702 D25 3.13573 0.00000 0.00000 0.00015 0.00015 3.13588 D26 1.04252 0.00000 0.00000 0.00013 0.00013 1.04265 D27 -1.06379 0.00000 0.00000 0.00013 0.00013 -1.06366 D28 -1.01244 0.00000 0.00000 0.00009 0.00009 -1.01234 D29 -3.13704 0.00000 0.00000 0.00010 0.00010 -3.13694 D30 1.10711 0.00000 0.00000 0.00010 0.00010 1.10720 D31 -0.53847 0.00000 0.00000 0.00004 0.00004 -0.53843 D32 -2.68520 0.00000 0.00000 0.00002 0.00002 -2.68518 D33 1.48508 0.00000 0.00000 0.00006 0.00006 1.48514 D34 1.58842 0.00000 0.00000 0.00000 0.00000 1.58843 D35 -0.55831 0.00000 0.00000 -0.00002 -0.00002 -0.55832 D36 -2.67121 0.00000 0.00000 0.00002 0.00002 -2.67119 D37 -2.67973 0.00000 0.00000 0.00001 0.00001 -2.67973 D38 1.45672 0.00000 0.00000 -0.00001 -0.00001 1.45671 D39 -0.65618 0.00000 0.00000 0.00003 0.00003 -0.65615 D40 1.14664 0.00000 0.00000 0.00004 0.00004 1.14668 D41 -0.94783 0.00000 0.00000 0.00005 0.00005 -0.94779 D42 -3.05817 0.00000 0.00000 0.00006 0.00006 -3.05811 D43 -1.00572 0.00000 0.00000 0.00002 0.00002 -1.00570 D44 -3.10019 0.00000 0.00000 0.00003 0.00003 -3.10017 D45 1.07266 0.00000 0.00000 0.00004 0.00004 1.07270 D46 -3.09324 0.00000 0.00000 0.00003 0.00003 -3.09321 D47 1.09547 0.00000 0.00000 0.00004 0.00004 1.09551 D48 -1.01486 0.00000 0.00000 0.00005 0.00005 -1.01481 D49 -2.88112 0.00000 0.00000 0.00002 0.00002 -2.88110 D50 -0.82815 0.00000 0.00000 0.00004 0.00004 -0.82811 D51 1.27859 0.00000 0.00000 0.00003 0.00003 1.27862 D52 -1.92402 0.00000 0.00000 -0.00025 -0.00025 -1.92427 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.333587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5192 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5176 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4288 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.089 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.297 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8693 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0429 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5633 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1072 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.3807 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8256 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6598 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8711 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.6831 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.7004 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4789 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.804 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7134 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4858 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6232 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6235 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6073 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.357 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4134 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.3581 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.6398 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8383 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.9695 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.4397 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1053 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5797 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6704 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.59 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8018 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0209 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5187 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9916 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1669 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6264 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.599 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.887 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4897 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3159 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.6934 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.4447 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -174.441 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.5239 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.8155 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 66.2989 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -174.7841 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.4694 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -53.4162 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 65.5008 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -172.2321 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 72.7159 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -49.9023 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 60.0572 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -54.9947 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -177.613 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -54.6764 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -169.7283 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 67.6534 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.9001 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.1678 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.4854 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 68.32 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.6121 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.2945 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.6639 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.7318 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.9507 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.0083 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.7392 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 63.4326 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -30.8523 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -153.8509 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 85.0888 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 91.01 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -31.9885 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -153.0489 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -153.5374 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 83.464 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -37.5963 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.6974 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.3069 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.2201 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.6238 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -177.628 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 61.4587 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -177.2297 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 62.766 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.1472 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -165.076 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -47.4496 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 73.2579 -DE/DX = 0.0 ! ! 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Job cpu time: 4 days 18 hours 35 minutes 47.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 08:04:54 2017.