Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254806/Gau-3018.inp" -scrdir="/scratch/8254806/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3023. 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-p041.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 1.28919 -1.37009 1.98874 6 1.30737 -0.28666 1.82382 1 0.51424 0.17378 2.42117 1 2.26688 0.09896 2.18395 6 1.12169 0.05829 0.34792 6 -0.05262 -0.68673 -0.31748 1 0.21201 -1.75173 -0.35241 1 -0.14645 -0.3502 -1.35431 6 -1.42029 -0.59419 0.37364 1 -1.33268 -0.90337 1.42364 6 -2.47302 -1.46296 -0.31593 1 -2.18247 -2.51874 -0.27177 1 -2.58532 -1.18589 -1.36893 1 -3.44177 -1.35479 0.18472 6 1.13914 1.56287 0.09479 1 0.25701 2.02489 0.54417 1 1.12658 1.77123 -0.97827 1 2.03977 2.00983 0.53085 8 2.37457 -0.51833 -0.26216 8 2.45767 -0.33566 -1.56666 8 -1.87925 0.75947 0.55618 8 -2.04677 1.3748 -0.75948 1 -3.00043 1.57011 -0.7352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.5417 estimate D2E/DX2 ! ! R6 R(5,15) 1.5258 estimate D2E/DX2 ! ! R7 R(5,19) 1.5081 estimate D2E/DX2 ! ! R8 R(6,7) 1.0979 estimate D2E/DX2 ! ! R9 R(6,8) 1.0941 estimate D2E/DX2 ! ! R10 R(6,9) 1.5352 estimate D2E/DX2 ! ! R11 R(9,10) 1.0981 estimate D2E/DX2 ! ! R12 R(9,11) 1.5292 estimate D2E/DX2 ! ! R13 R(9,21) 1.441 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.0946 estimate D2E/DX2 ! ! R16 R(11,14) 1.0958 estimate D2E/DX2 ! ! R17 R(15,16) 1.0925 estimate D2E/DX2 ! ! R18 R(15,17) 1.0932 estimate D2E/DX2 ! ! R19 R(15,18) 1.0959 estimate D2E/DX2 ! ! R20 R(19,20) 1.3198 estimate D2E/DX2 ! ! R21 R(21,22) 1.4621 estimate D2E/DX2 ! ! R22 R(22,23) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7661 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2491 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.5125 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.899 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1433 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.174 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.6163 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.4394 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.748 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.4332 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.8682 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.4824 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3916 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.0072 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.0754 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7907 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.7095 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3707 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.025 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.0895 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.4169 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.0355 estimate D2E/DX2 ! ! A23 A(10,9,21) 99.7171 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.8111 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2804 estimate D2E/DX2 ! ! A26 A(9,11,13) 111.138 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.273 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0473 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.1235 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8941 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8488 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.5274 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2149 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.2935 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.1117 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.8013 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5294 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.534 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.0314 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 47.8279 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.8167 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.4837 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -73.0296 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 58.9593 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 173.6588 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 168.0542 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.9569 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.7427 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -67.3003 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 177.3548 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 52.5997 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 161.6878 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 46.3429 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -78.4122 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 43.512 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -71.8329 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 163.4121 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -67.4455 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.1154 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 52.8104 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 64.1359 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.3032 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.6082 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -178.6087 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 61.9521 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.3529 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -179.5258 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.4941 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -61.2149 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -53.8691 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.373 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 56.8394 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 66.3921 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -55.1117 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 177.1006 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.4412 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 60.0549 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -67.7327 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 62.1169 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -57.683 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -178.5414 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -59.9533 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -179.7532 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 59.3884 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -169.2458 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 70.9544 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -49.9041 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 62.333 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 179.2538 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -65.599 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 118.6853 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 1.289188 -1.370087 1.988737 2 6 0 1.307367 -0.286657 1.823821 3 1 0 0.514241 0.173780 2.421168 4 1 0 2.266875 0.098960 2.183951 5 6 0 1.121691 0.058290 0.347918 6 6 0 -0.052616 -0.686733 -0.317475 7 1 0 0.212006 -1.751726 -0.352408 8 1 0 -0.146447 -0.350199 -1.354310 9 6 0 -1.420286 -0.594191 0.373644 10 1 0 -1.332677 -0.903365 1.423636 11 6 0 -2.473023 -1.462955 -0.315925 12 1 0 -2.182467 -2.518735 -0.271766 13 1 0 -2.585322 -1.185893 -1.368934 14 1 0 -3.441767 -1.354788 0.184717 15 6 0 1.139139 1.562873 0.094788 16 1 0 0.257005 2.024894 0.544172 17 1 0 1.126578 1.771227 -0.978269 18 1 0 2.039766 2.009828 0.530853 19 8 0 2.374569 -0.518331 -0.262164 20 8 0 2.457671 -0.335658 -1.566660 21 8 0 -1.879246 0.759466 0.556183 22 8 0 -2.046767 1.374802 -0.759479 23 1 0 -3.000428 1.570109 -0.735199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096060 0.000000 3 H 1.780748 1.094475 0.000000 4 H 1.775410 1.095011 1.770197 0.000000 5 C 2.181881 1.527008 2.163492 2.164282 0.000000 6 C 2.754274 2.568027 2.926085 3.500641 1.541689 7 H 2.605174 2.842924 3.389933 3.752418 2.143395 8 H 3.778516 3.495444 3.868501 4.306409 2.161624 9 C 3.248352 3.104462 2.919680 4.165672 2.624508 10 H 2.722378 2.740494 2.359326 3.813071 2.847081 11 C 4.412972 4.500393 4.369705 5.581719 3.959399 12 H 4.299029 4.642478 4.666237 5.716600 4.235862 13 H 5.130274 5.114229 5.081424 6.149606 4.270541 14 H 5.063265 5.136325 4.794605 6.220845 4.780018 15 C 3.494540 2.537443 2.780669 2.789163 1.525827 16 H 3.831196 2.843243 2.648756 3.230739 2.157250 17 H 4.324051 3.481276 3.805649 3.754516 2.166322 18 H 3.756677 2.735328 3.044929 2.536874 2.164446 19 O 2.640094 2.354554 3.337680 2.525099 1.508110 20 O 3.882814 3.580637 4.465335 3.780526 2.367625 21 O 4.077521 3.585496 3.090304 4.502912 3.088793 22 O 5.120127 4.547978 4.256493 5.375785 3.605365 23 H 5.870723 5.343525 4.925981 6.199209 4.522234 6 7 8 9 10 6 C 0.000000 7 H 1.097932 0.000000 8 H 1.094114 1.759709 0.000000 9 C 1.535165 2.128712 2.160561 0.000000 10 H 2.171855 2.502018 3.070850 1.098065 0.000000 11 C 2.541829 2.700759 2.780184 1.529219 2.153974 12 H 2.809731 2.515613 3.165411 2.168258 2.491175 13 H 2.787351 3.029610 2.578121 2.178072 3.073660 14 H 3.490679 3.714313 3.773187 2.168084 2.487361 15 C 2.578947 3.470753 2.722583 3.358771 3.736046 16 H 2.862031 3.881847 3.067258 3.114802 3.446048 17 H 2.805123 3.693148 2.502488 3.729529 4.355517 18 H 3.516982 4.274359 3.728685 4.333312 4.545011 19 O 2.433649 2.491202 2.752558 3.848497 4.090702 20 O 2.825820 2.919361 2.612802 4.343981 4.861162 21 O 2.488242 3.391896 2.807834 1.440955 1.953515 22 O 2.902057 3.878523 2.634515 2.356561 3.235114 23 H 3.735964 4.636901 3.495152 2.900099 3.682395 11 12 13 14 15 11 C 0.000000 12 H 1.095922 0.000000 13 H 1.094624 1.772720 0.000000 14 H 1.095814 1.774538 1.782093 0.000000 15 C 4.729909 5.275126 4.854874 5.431900 0.000000 16 H 4.511974 5.221240 4.695525 5.023184 1.092506 17 H 4.884236 5.463762 4.761867 5.656349 1.093170 18 H 5.756954 6.243343 5.934076 6.441091 1.095924 19 O 4.939064 4.976775 5.125534 5.893142 2.446449 20 O 5.210267 5.288994 5.117985 6.237733 2.846639 21 O 2.460142 3.394708 2.826489 2.655095 3.157372 22 O 2.903670 3.926310 2.686752 3.207521 3.303807 23 H 3.106996 4.195530 2.858230 3.097749 4.221960 16 17 18 19 20 16 H 0.000000 17 H 1.771533 0.000000 18 H 1.782874 1.779970 0.000000 19 O 3.406207 2.704138 2.670685 0.000000 20 O 3.856261 2.560659 3.174194 1.319843 0.000000 21 O 2.482946 3.523234 4.113721 4.516348 4.951223 22 O 2.725709 3.205486 4.332201 4.835234 4.885404 23 H 3.529092 4.139047 5.215342 5.785839 5.840729 21 22 23 21 O 0.000000 22 O 1.462077 0.000000 23 H 1.892580 0.973757 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 1.289188 -1.370087 1.988737 2 6 0 1.307367 -0.286657 1.823821 3 1 0 0.514241 0.173780 2.421168 4 1 0 2.266875 0.098960 2.183951 5 6 0 1.121691 0.058290 0.347918 6 6 0 -0.052616 -0.686733 -0.317475 7 1 0 0.212006 -1.751726 -0.352408 8 1 0 -0.146447 -0.350199 -1.354310 9 6 0 -1.420286 -0.594191 0.373644 10 1 0 -1.332677 -0.903365 1.423636 11 6 0 -2.473023 -1.462955 -0.315925 12 1 0 -2.182467 -2.518735 -0.271766 13 1 0 -2.585322 -1.185893 -1.368934 14 1 0 -3.441767 -1.354788 0.184717 15 6 0 1.139139 1.562873 0.094788 16 1 0 0.257005 2.024894 0.544172 17 1 0 1.126578 1.771227 -0.978269 18 1 0 2.039766 2.009828 0.530853 19 8 0 2.374569 -0.518331 -0.262164 20 8 0 2.457671 -0.335658 -1.566660 21 8 0 -1.879246 0.759466 0.556183 22 8 0 -2.046767 1.374802 -0.759479 23 1 0 -3.000428 1.570109 -0.735199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9235786 0.8030244 0.7806726 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 601.1722326447 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 = 601.1560164091 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.80D-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) = -537.183049485 A.U. after 19 cycles NFock= 19 Conv=0.74D-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 -- -19.35959 -19.32245 -19.31904 -19.31441 -10.36520 Alpha occ. eigenvalues -- -10.35978 -10.29657 -10.29042 -10.29005 -10.27601 Alpha occ. eigenvalues -- -1.28047 -1.22681 -1.02886 -0.98371 -0.89061 Alpha occ. eigenvalues -- -0.85795 -0.80107 -0.79691 -0.70953 -0.66591 Alpha occ. eigenvalues -- -0.61646 -0.59746 -0.59147 -0.58238 -0.56688 Alpha occ. eigenvalues -- -0.55102 -0.52998 -0.51656 -0.51140 -0.48807 Alpha occ. eigenvalues -- -0.47881 -0.47783 -0.46814 -0.46146 -0.44283 Alpha occ. eigenvalues -- -0.43010 -0.42312 -0.40347 -0.36584 -0.35773 Alpha occ. eigenvalues -- -0.35376 Alpha virt. eigenvalues -- 0.02445 0.03285 0.03683 0.04143 0.04926 Alpha virt. eigenvalues -- 0.05227 0.05748 0.05955 0.06640 0.07295 Alpha virt. eigenvalues -- 0.07503 0.08099 0.08356 0.09276 0.10199 Alpha virt. eigenvalues -- 0.10750 0.10829 0.11458 0.11681 0.12352 Alpha virt. eigenvalues -- 0.12487 0.13268 0.13519 0.13939 0.14197 Alpha virt. eigenvalues -- 0.14555 0.14817 0.15212 0.15489 0.15707 Alpha virt. eigenvalues -- 0.16638 0.17232 0.17326 0.17503 0.18110 Alpha virt. eigenvalues -- 0.18587 0.18738 0.19901 0.20126 0.20585 Alpha virt. eigenvalues -- 0.21551 0.21900 0.21973 0.22709 0.23121 Alpha virt. eigenvalues -- 0.23353 0.24252 0.24400 0.24714 0.25373 Alpha virt. eigenvalues -- 0.25886 0.26643 0.27173 0.27664 0.27786 Alpha virt. eigenvalues -- 0.28155 0.28227 0.28953 0.29252 0.29304 Alpha virt. eigenvalues -- 0.30272 0.30323 0.30811 0.31314 0.31985 Alpha virt. eigenvalues -- 0.32239 0.32687 0.33202 0.33656 0.34415 Alpha virt. eigenvalues -- 0.34696 0.35570 0.35983 0.36149 0.36626 Alpha virt. eigenvalues -- 0.36707 0.37115 0.37660 0.38017 0.38106 Alpha virt. eigenvalues -- 0.39040 0.39824 0.40241 0.40334 0.40794 Alpha virt. eigenvalues -- 0.41259 0.41446 0.41549 0.42348 0.42618 Alpha virt. eigenvalues -- 0.43107 0.43287 0.43413 0.43883 0.44528 Alpha virt. eigenvalues -- 0.44858 0.45439 0.45868 0.46862 0.47326 Alpha virt. eigenvalues -- 0.47725 0.48149 0.48258 0.49208 0.49418 Alpha virt. eigenvalues -- 0.49641 0.50315 0.50688 0.51241 0.51386 Alpha virt. eigenvalues -- 0.52121 0.52525 0.52898 0.53181 0.54107 Alpha virt. eigenvalues -- 0.54429 0.54843 0.55196 0.55448 0.56617 Alpha virt. eigenvalues -- 0.57337 0.57635 0.58165 0.58403 0.59381 Alpha virt. eigenvalues -- 0.59614 0.59946 0.60452 0.60889 0.61505 Alpha virt. eigenvalues -- 0.62320 0.62771 0.63501 0.64021 0.64264 Alpha virt. eigenvalues -- 0.65547 0.65897 0.67166 0.67250 0.68201 Alpha virt. eigenvalues -- 0.69307 0.69583 0.69797 0.70929 0.71429 Alpha virt. eigenvalues -- 0.71580 0.72787 0.73118 0.73664 0.74750 Alpha virt. eigenvalues -- 0.75087 0.75712 0.76037 0.76375 0.76625 Alpha virt. eigenvalues -- 0.77744 0.78067 0.78737 0.79604 0.80086 Alpha virt. eigenvalues -- 0.80814 0.81351 0.81843 0.82285 0.83003 Alpha virt. eigenvalues -- 0.83265 0.83515 0.85163 0.85592 0.86311 Alpha virt. eigenvalues -- 0.86962 0.87386 0.87539 0.88460 0.88945 Alpha virt. eigenvalues -- 0.89190 0.89662 0.90690 0.91150 0.91237 Alpha virt. eigenvalues -- 0.91950 0.92367 0.93100 0.93341 0.93532 Alpha virt. eigenvalues -- 0.94302 0.94493 0.95710 0.96362 0.97004 Alpha virt. eigenvalues -- 0.97155 0.97485 0.98620 0.99392 0.99594 Alpha virt. eigenvalues -- 1.00069 1.00842 1.01171 1.02361 1.02967 Alpha virt. eigenvalues -- 1.03196 1.03992 1.04499 1.04830 1.05369 Alpha virt. eigenvalues -- 1.05969 1.06375 1.07027 1.07370 1.08154 Alpha virt. eigenvalues -- 1.08579 1.08834 1.09407 1.09810 1.11413 Alpha virt. eigenvalues -- 1.11835 1.12549 1.13015 1.13535 1.14739 Alpha virt. eigenvalues -- 1.15002 1.15167 1.16342 1.16977 1.17633 Alpha virt. eigenvalues -- 1.18345 1.18576 1.19400 1.19847 1.20647 Alpha virt. eigenvalues -- 1.21443 1.22216 1.22607 1.24130 1.24558 Alpha virt. eigenvalues -- 1.25197 1.25872 1.26461 1.26881 1.27271 Alpha virt. eigenvalues -- 1.27922 1.28835 1.29747 1.31163 1.31592 Alpha virt. eigenvalues -- 1.32038 1.33169 1.33566 1.33966 1.34939 Alpha virt. eigenvalues -- 1.35666 1.35959 1.36916 1.37619 1.38345 Alpha virt. eigenvalues -- 1.39388 1.39971 1.40316 1.41087 1.41532 Alpha virt. eigenvalues -- 1.42592 1.42851 1.43326 1.43748 1.44980 Alpha virt. eigenvalues -- 1.45911 1.46244 1.47661 1.47955 1.48731 Alpha virt. eigenvalues -- 1.49487 1.51076 1.52306 1.52471 1.53355 Alpha virt. eigenvalues -- 1.53422 1.54348 1.55000 1.55918 1.56514 Alpha virt. eigenvalues -- 1.56750 1.57507 1.58028 1.58530 1.58859 Alpha virt. eigenvalues -- 1.59444 1.60100 1.60477 1.61309 1.62180 Alpha virt. eigenvalues -- 1.63208 1.63927 1.64061 1.65615 1.65785 Alpha virt. eigenvalues -- 1.66384 1.66760 1.67084 1.67533 1.68352 Alpha virt. eigenvalues -- 1.68559 1.69582 1.70070 1.70555 1.71899 Alpha virt. eigenvalues -- 1.72614 1.73185 1.74000 1.75301 1.75628 Alpha virt. eigenvalues -- 1.76149 1.76830 1.77514 1.78803 1.79193 Alpha virt. eigenvalues -- 1.79340 1.80281 1.81695 1.81845 1.82622 Alpha virt. eigenvalues -- 1.83452 1.84404 1.84622 1.85337 1.85895 Alpha virt. eigenvalues -- 1.86716 1.87672 1.87794 1.88785 1.90163 Alpha virt. eigenvalues -- 1.90518 1.91731 1.92572 1.93602 1.94635 Alpha virt. eigenvalues -- 1.95285 1.95734 1.96236 1.97836 1.98953 Alpha virt. eigenvalues -- 1.99664 2.00498 2.00603 2.01359 2.02400 Alpha virt. eigenvalues -- 2.03408 2.03804 2.04543 2.05776 2.05914 Alpha virt. eigenvalues -- 2.07952 2.08993 2.09898 2.10528 2.10833 Alpha virt. eigenvalues -- 2.11642 2.13113 2.13763 2.13871 2.14641 Alpha virt. eigenvalues -- 2.15014 2.17171 2.17983 2.19524 2.20362 Alpha virt. eigenvalues -- 2.21400 2.21594 2.22500 2.23068 2.23619 Alpha virt. eigenvalues -- 2.24414 2.25586 2.26595 2.27715 2.29252 Alpha virt. eigenvalues -- 2.30233 2.30582 2.30939 2.31391 2.33259 Alpha virt. eigenvalues -- 2.34315 2.35517 2.36113 2.36855 2.37263 Alpha virt. eigenvalues -- 2.38105 2.38977 2.40694 2.42127 2.42762 Alpha virt. eigenvalues -- 2.43698 2.45414 2.46606 2.46892 2.48237 Alpha virt. eigenvalues -- 2.50644 2.52583 2.52694 2.53605 2.56522 Alpha virt. eigenvalues -- 2.57350 2.58184 2.59433 2.60673 2.63056 Alpha virt. eigenvalues -- 2.65284 2.66591 2.67139 2.69781 2.70600 Alpha virt. eigenvalues -- 2.71998 2.74121 2.76157 2.77391 2.78257 Alpha virt. eigenvalues -- 2.79573 2.81380 2.81825 2.83198 2.87635 Alpha virt. eigenvalues -- 2.88284 2.90130 2.92659 2.94661 2.96198 Alpha virt. eigenvalues -- 2.97807 2.97967 2.99254 3.01533 3.03278 Alpha virt. eigenvalues -- 3.05585 3.07912 3.08820 3.12749 3.13592 Alpha virt. eigenvalues -- 3.16103 3.17857 3.18344 3.22148 3.23362 Alpha virt. eigenvalues -- 3.25608 3.26699 3.28285 3.29592 3.30949 Alpha virt. eigenvalues -- 3.32198 3.34913 3.35876 3.36862 3.38287 Alpha virt. eigenvalues -- 3.39489 3.39904 3.41284 3.44634 3.45134 Alpha virt. eigenvalues -- 3.45642 3.47877 3.48615 3.49944 3.50364 Alpha virt. eigenvalues -- 3.50916 3.52665 3.53319 3.53844 3.55260 Alpha virt. eigenvalues -- 3.56187 3.57707 3.58407 3.58831 3.59670 Alpha virt. eigenvalues -- 3.60289 3.62238 3.63426 3.64246 3.64939 Alpha virt. eigenvalues -- 3.66641 3.67319 3.67866 3.68813 3.69000 Alpha virt. eigenvalues -- 3.70247 3.70904 3.71626 3.73798 3.74633 Alpha virt. eigenvalues -- 3.75655 3.76696 3.77972 3.78038 3.79057 Alpha virt. eigenvalues -- 3.81254 3.83040 3.84348 3.84799 3.85671 Alpha virt. eigenvalues -- 3.86232 3.88002 3.89726 3.90422 3.91618 Alpha virt. eigenvalues -- 3.91982 3.93699 3.94039 3.95622 3.96731 Alpha virt. eigenvalues -- 3.98184 3.98818 3.99647 4.01589 4.02264 Alpha virt. eigenvalues -- 4.02824 4.04071 4.04687 4.05710 4.06629 Alpha virt. eigenvalues -- 4.07878 4.09403 4.10032 4.10876 4.13526 Alpha virt. eigenvalues -- 4.14056 4.14168 4.15180 4.17142 4.19132 Alpha virt. eigenvalues -- 4.19674 4.20276 4.22305 4.24217 4.24468 Alpha virt. eigenvalues -- 4.25868 4.26027 4.27525 4.28187 4.28777 Alpha virt. eigenvalues -- 4.31263 4.33291 4.35160 4.36244 4.37598 Alpha virt. eigenvalues -- 4.39971 4.43033 4.44940 4.46049 4.46494 Alpha virt. eigenvalues -- 4.47606 4.48775 4.50239 4.50877 4.51261 Alpha virt. eigenvalues -- 4.53661 4.54552 4.55209 4.56974 4.57487 Alpha virt. eigenvalues -- 4.58245 4.59896 4.60184 4.60977 4.62505 Alpha virt. eigenvalues -- 4.64099 4.64378 4.65893 4.66762 4.69049 Alpha virt. eigenvalues -- 4.69428 4.70528 4.72342 4.74045 4.75104 Alpha virt. eigenvalues -- 4.76708 4.79196 4.80478 4.80762 4.82591 Alpha virt. eigenvalues -- 4.83489 4.84805 4.86088 4.87340 4.89388 Alpha virt. eigenvalues -- 4.89452 4.91058 4.94270 4.97019 4.98900 Alpha virt. eigenvalues -- 4.99075 5.00332 5.02013 5.02859 5.04221 Alpha virt. eigenvalues -- 5.06389 5.06722 5.07976 5.08556 5.11452 Alpha virt. eigenvalues -- 5.13161 5.13904 5.14511 5.15450 5.17228 Alpha virt. eigenvalues -- 5.18121 5.20269 5.21466 5.23085 5.24620 Alpha virt. eigenvalues -- 5.25457 5.26454 5.27297 5.28934 5.29739 Alpha virt. eigenvalues -- 5.32067 5.32587 5.33689 5.35343 5.36962 Alpha virt. eigenvalues -- 5.38626 5.40799 5.42835 5.44769 5.46486 Alpha virt. eigenvalues -- 5.49444 5.50445 5.52016 5.54137 5.54218 Alpha virt. eigenvalues -- 5.57817 5.58387 5.59366 5.63135 5.64085 Alpha virt. eigenvalues -- 5.67329 5.70696 5.76341 5.81289 5.81799 Alpha virt. eigenvalues -- 5.84677 5.86280 5.86868 5.88187 5.90398 Alpha virt. eigenvalues -- 5.93016 5.93418 5.94195 5.99757 6.00354 Alpha virt. eigenvalues -- 6.02748 6.05354 6.06524 6.08880 6.11218 Alpha virt. eigenvalues -- 6.13445 6.19638 6.25426 6.28262 6.30944 Alpha virt. eigenvalues -- 6.31731 6.33292 6.37373 6.40507 6.41997 Alpha virt. eigenvalues -- 6.45187 6.51574 6.53767 6.55761 6.56241 Alpha virt. eigenvalues -- 6.58158 6.61973 6.63889 6.65179 6.66258 Alpha virt. eigenvalues -- 6.68746 6.69562 6.72750 6.73907 6.75422 Alpha virt. eigenvalues -- 6.78310 6.80918 6.82614 6.83691 6.85520 Alpha virt. eigenvalues -- 6.87542 6.89486 6.90717 6.97569 6.98050 Alpha virt. eigenvalues -- 6.99579 7.02711 7.05521 7.09805 7.11945 Alpha virt. eigenvalues -- 7.15434 7.16889 7.18095 7.23203 7.27098 Alpha virt. eigenvalues -- 7.32030 7.35002 7.40626 7.48860 7.50478 Alpha virt. eigenvalues -- 7.55657 7.71267 7.81740 7.86143 7.97916 Alpha virt. eigenvalues -- 8.13080 8.31045 8.38375 13.56840 15.10588 Alpha virt. eigenvalues -- 15.39329 15.62466 17.38032 17.54657 17.67250 Alpha virt. eigenvalues -- 17.95351 18.62612 19.84629 Beta occ. eigenvalues -- -19.35065 -19.32245 -19.31903 -19.29752 -10.36554 Beta occ. eigenvalues -- -10.35980 -10.29640 -10.29042 -10.29003 -10.27584 Beta occ. eigenvalues -- -1.25142 -1.22681 -1.02874 -0.96172 -0.88078 Beta occ. eigenvalues -- -0.84628 -0.80045 -0.79605 -0.70780 -0.65978 Beta occ. eigenvalues -- -0.61176 -0.59284 -0.58931 -0.56335 -0.55604 Beta occ. eigenvalues -- -0.54266 -0.51577 -0.50933 -0.49558 -0.48438 Beta occ. eigenvalues -- -0.47722 -0.47514 -0.46195 -0.45500 -0.44216 Beta occ. eigenvalues -- -0.42392 -0.41511 -0.40293 -0.36220 -0.33802 Beta virt. eigenvalues -- -0.02445 0.02447 0.03284 0.03691 0.04155 Beta virt. eigenvalues -- 0.04937 0.05229 0.05757 0.05992 0.06668 Beta virt. eigenvalues -- 0.07310 0.07509 0.08135 0.08364 0.09313 Beta virt. eigenvalues -- 0.10213 0.10768 0.10853 0.11482 0.11706 Beta virt. eigenvalues -- 0.12400 0.12510 0.13424 0.13525 0.14004 Beta virt. eigenvalues -- 0.14239 0.14568 0.14863 0.15338 0.15536 Beta virt. eigenvalues -- 0.15769 0.16757 0.17273 0.17339 0.17513 Beta virt. eigenvalues -- 0.18140 0.18665 0.18804 0.19973 0.20218 Beta virt. eigenvalues -- 0.20612 0.21694 0.22018 0.22502 0.22738 Beta virt. eigenvalues -- 0.23335 0.23391 0.24307 0.24447 0.24863 Beta virt. eigenvalues -- 0.25464 0.25932 0.26745 0.27393 0.27698 Beta virt. eigenvalues -- 0.27870 0.28240 0.28326 0.29036 0.29330 Beta virt. eigenvalues -- 0.29501 0.30298 0.30446 0.30896 0.31352 Beta virt. eigenvalues -- 0.32169 0.32262 0.32740 0.33215 0.33671 Beta virt. eigenvalues -- 0.34444 0.34711 0.35601 0.36049 0.36165 Beta virt. eigenvalues -- 0.36644 0.36723 0.37139 0.37696 0.38021 Beta virt. eigenvalues -- 0.38125 0.39058 0.39854 0.40273 0.40359 Beta virt. eigenvalues -- 0.40829 0.41293 0.41457 0.41555 0.42363 Beta virt. eigenvalues -- 0.42674 0.43131 0.43296 0.43429 0.43884 Beta virt. eigenvalues -- 0.44574 0.44954 0.45459 0.45900 0.46873 Beta virt. eigenvalues -- 0.47348 0.47746 0.48191 0.48285 0.49224 Beta virt. eigenvalues -- 0.49447 0.49665 0.50337 0.50690 0.51249 Beta virt. eigenvalues -- 0.51418 0.52133 0.52540 0.52919 0.53185 Beta virt. eigenvalues -- 0.54131 0.54436 0.54877 0.55221 0.55528 Beta virt. eigenvalues -- 0.56636 0.57353 0.57646 0.58176 0.58423 Beta virt. eigenvalues -- 0.59415 0.59630 0.59959 0.60507 0.60927 Beta virt. eigenvalues -- 0.61599 0.62336 0.62828 0.63523 0.64040 Beta virt. eigenvalues -- 0.64281 0.65606 0.66026 0.67201 0.67314 Beta virt. eigenvalues -- 0.68230 0.69492 0.69633 0.69871 0.70952 Beta virt. eigenvalues -- 0.71438 0.71654 0.72818 0.73127 0.73696 Beta virt. eigenvalues -- 0.74813 0.75158 0.75763 0.76045 0.76459 Beta virt. eigenvalues -- 0.76714 0.77783 0.78249 0.78768 0.79790 Beta virt. eigenvalues -- 0.80181 0.80977 0.81373 0.81871 0.82419 Beta virt. eigenvalues -- 0.83035 0.83319 0.83563 0.85233 0.85707 Beta virt. eigenvalues -- 0.86350 0.87002 0.87431 0.87693 0.88578 Beta virt. eigenvalues -- 0.88966 0.89242 0.89709 0.90714 0.91239 Beta virt. eigenvalues -- 0.91319 0.91973 0.92393 0.93127 0.93374 Beta virt. eigenvalues -- 0.93654 0.94340 0.94612 0.95759 0.96447 Beta virt. eigenvalues -- 0.97100 0.97197 0.97676 0.98626 0.99470 Beta virt. eigenvalues -- 0.99672 1.00144 1.00880 1.01204 1.02440 Beta virt. eigenvalues -- 1.03010 1.03318 1.04021 1.04654 1.04942 Beta virt. eigenvalues -- 1.05419 1.06063 1.06440 1.07074 1.07435 Beta virt. eigenvalues -- 1.08254 1.08597 1.08924 1.09430 1.09884 Beta virt. eigenvalues -- 1.11425 1.11875 1.12606 1.13051 1.13543 Beta virt. eigenvalues -- 1.14801 1.15028 1.15182 1.16359 1.16994 Beta virt. eigenvalues -- 1.17653 1.18376 1.18632 1.19434 1.19998 Beta virt. eigenvalues -- 1.20684 1.21472 1.22294 1.22629 1.24144 Beta virt. eigenvalues -- 1.24596 1.25204 1.25978 1.26530 1.26932 Beta virt. eigenvalues -- 1.27284 1.27949 1.28886 1.29767 1.31190 Beta virt. eigenvalues -- 1.31648 1.32140 1.33179 1.33595 1.34005 Beta virt. eigenvalues -- 1.34954 1.35697 1.35993 1.37001 1.37673 Beta virt. eigenvalues -- 1.38376 1.39462 1.40056 1.40377 1.41152 Beta virt. eigenvalues -- 1.41669 1.42618 1.42905 1.43689 1.43795 Beta virt. eigenvalues -- 1.45166 1.46182 1.46292 1.47749 1.47999 Beta virt. eigenvalues -- 1.48841 1.49650 1.51141 1.52471 1.52519 Beta virt. eigenvalues -- 1.53425 1.53505 1.54513 1.55079 1.55944 Beta virt. eigenvalues -- 1.56572 1.56835 1.57579 1.58098 1.58576 Beta virt. eigenvalues -- 1.58906 1.59470 1.60134 1.60523 1.61321 Beta virt. eigenvalues -- 1.62227 1.63275 1.63987 1.64100 1.65652 Beta virt. eigenvalues -- 1.65854 1.66444 1.66793 1.67127 1.67575 Beta virt. eigenvalues -- 1.68382 1.68665 1.69662 1.70165 1.70632 Beta virt. eigenvalues -- 1.71926 1.72633 1.73231 1.74053 1.75357 Beta virt. eigenvalues -- 1.75713 1.76224 1.76885 1.77598 1.78853 Beta virt. eigenvalues -- 1.79251 1.79464 1.80317 1.81854 1.81963 Beta virt. eigenvalues -- 1.82725 1.83496 1.84461 1.84674 1.85383 Beta virt. eigenvalues -- 1.85955 1.86805 1.87718 1.87864 1.88969 Beta virt. eigenvalues -- 1.90276 1.90586 1.91763 1.92638 1.93691 Beta virt. eigenvalues -- 1.94720 1.95350 1.95928 1.96275 1.97899 Beta virt. eigenvalues -- 1.99102 1.99731 2.00550 2.00837 2.01509 Beta virt. eigenvalues -- 2.02511 2.03617 2.04044 2.04758 2.05878 Beta virt. eigenvalues -- 2.05997 2.08124 2.09207 2.10092 2.10634 Beta virt. eigenvalues -- 2.11198 2.11836 2.13297 2.14126 2.14207 Beta virt. eigenvalues -- 2.14849 2.15209 2.17260 2.18087 2.20189 Beta virt. eigenvalues -- 2.20680 2.21691 2.21815 2.22607 2.23260 Beta virt. eigenvalues -- 2.24186 2.24861 2.25875 2.26796 2.28125 Beta virt. eigenvalues -- 2.29447 2.30360 2.30955 2.31234 2.31758 Beta virt. eigenvalues -- 2.33480 2.34528 2.35734 2.36506 2.37065 Beta virt. eigenvalues -- 2.37399 2.38608 2.39108 2.40900 2.42450 Beta virt. eigenvalues -- 2.42900 2.43872 2.45643 2.46739 2.47129 Beta virt. eigenvalues -- 2.48524 2.50809 2.52747 2.52830 2.53816 Beta virt. eigenvalues -- 2.56778 2.57521 2.58418 2.59882 2.60944 Beta virt. eigenvalues -- 2.63430 2.65396 2.66855 2.67636 2.70194 Beta virt. eigenvalues -- 2.70821 2.72237 2.74465 2.76315 2.77569 Beta virt. eigenvalues -- 2.78391 2.79695 2.81541 2.81970 2.83426 Beta virt. eigenvalues -- 2.87752 2.88388 2.90260 2.93000 2.94787 Beta virt. eigenvalues -- 2.96359 2.97943 2.98059 2.99472 3.01765 Beta virt. eigenvalues -- 3.03494 3.05733 3.08048 3.09112 3.13134 Beta virt. eigenvalues -- 3.13751 3.16167 3.17943 3.18584 3.22390 Beta virt. eigenvalues -- 3.23733 3.25671 3.27165 3.28817 3.29817 Beta virt. eigenvalues -- 3.31193 3.32555 3.34991 3.36031 3.36992 Beta virt. eigenvalues -- 3.38448 3.39518 3.40109 3.41481 3.44721 Beta virt. eigenvalues -- 3.45207 3.45709 3.47944 3.48830 3.49986 Beta virt. eigenvalues -- 3.50513 3.50970 3.52736 3.53367 3.53963 Beta virt. eigenvalues -- 3.55337 3.56230 3.57762 3.58446 3.59016 Beta virt. eigenvalues -- 3.59714 3.60317 3.62304 3.63501 3.64290 Beta virt. eigenvalues -- 3.65027 3.66690 3.67372 3.67942 3.68880 Beta virt. eigenvalues -- 3.69078 3.70284 3.70926 3.71665 3.73858 Beta virt. eigenvalues -- 3.74671 3.75692 3.76762 3.78012 3.78080 Beta virt. eigenvalues -- 3.79087 3.81292 3.83124 3.84390 3.84838 Beta virt. eigenvalues -- 3.85715 3.86269 3.88025 3.89754 3.90467 Beta virt. eigenvalues -- 3.91665 3.92039 3.93725 3.94066 3.95744 Beta virt. eigenvalues -- 3.96790 3.98241 3.98892 3.99693 4.01670 Beta virt. eigenvalues -- 4.02299 4.02870 4.04137 4.04774 4.05737 Beta virt. eigenvalues -- 4.06664 4.07920 4.09581 4.10102 4.10931 Beta virt. eigenvalues -- 4.13603 4.14091 4.14327 4.15233 4.17244 Beta virt. eigenvalues -- 4.19230 4.19705 4.20409 4.22365 4.24307 Beta virt. eigenvalues -- 4.24634 4.25955 4.26053 4.27571 4.28253 Beta virt. eigenvalues -- 4.29159 4.31280 4.33339 4.35214 4.36374 Beta virt. eigenvalues -- 4.37658 4.40058 4.43064 4.45073 4.46183 Beta virt. eigenvalues -- 4.46575 4.47862 4.49130 4.50344 4.50897 Beta virt. eigenvalues -- 4.51360 4.53737 4.54655 4.55439 4.57125 Beta virt. eigenvalues -- 4.57819 4.58419 4.59957 4.60667 4.61451 Beta virt. eigenvalues -- 4.62718 4.64235 4.65171 4.66066 4.66943 Beta virt. eigenvalues -- 4.69197 4.70475 4.70948 4.72724 4.74204 Beta virt. eigenvalues -- 4.75436 4.76800 4.79239 4.80507 4.80986 Beta virt. eigenvalues -- 4.82963 4.83765 4.85018 4.86191 4.87718 Beta virt. eigenvalues -- 4.89440 4.89848 4.91109 4.94364 4.97148 Beta virt. eigenvalues -- 4.98979 4.99107 5.00420 5.02038 5.03005 Beta virt. eigenvalues -- 5.04263 5.06473 5.06755 5.08051 5.08607 Beta virt. eigenvalues -- 5.11706 5.13242 5.13961 5.14618 5.15536 Beta virt. eigenvalues -- 5.17285 5.18252 5.20320 5.21520 5.23131 Beta virt. eigenvalues -- 5.24656 5.25505 5.26499 5.27384 5.29017 Beta virt. eigenvalues -- 5.29768 5.32089 5.32622 5.33703 5.35418 Beta virt. eigenvalues -- 5.36996 5.38659 5.40816 5.42860 5.44839 Beta virt. eigenvalues -- 5.46550 5.49517 5.50494 5.52107 5.54166 Beta virt. eigenvalues -- 5.54239 5.57848 5.58430 5.59390 5.63195 Beta virt. eigenvalues -- 5.64149 5.67385 5.70815 5.77201 5.81380 Beta virt. eigenvalues -- 5.81991 5.84998 5.86350 5.87026 5.88218 Beta virt. eigenvalues -- 5.90417 5.93218 5.93638 5.94447 5.99998 Beta virt. eigenvalues -- 6.00759 6.03109 6.05795 6.07751 6.09669 Beta virt. eigenvalues -- 6.12061 6.13583 6.19796 6.26479 6.30233 Beta virt. eigenvalues -- 6.32984 6.33734 6.35900 6.37855 6.41109 Beta virt. eigenvalues -- 6.42127 6.45274 6.52141 6.54916 6.56362 Beta virt. eigenvalues -- 6.57847 6.59698 6.62214 6.65469 6.66056 Beta virt. eigenvalues -- 6.67703 6.68995 6.70088 6.73520 6.74857 Beta virt. eigenvalues -- 6.75751 6.79481 6.81148 6.82883 6.87469 Beta virt. eigenvalues -- 6.88528 6.89427 6.90348 6.92091 6.97684 Beta virt. eigenvalues -- 6.98261 7.02316 7.04484 7.07513 7.09861 Beta virt. eigenvalues -- 7.12009 7.15930 7.19754 7.20294 7.24225 Beta virt. eigenvalues -- 7.27286 7.33261 7.36755 7.42197 7.49447 Beta virt. eigenvalues -- 7.52772 7.55909 7.71295 7.82746 7.86263 Beta virt. eigenvalues -- 7.99135 8.13103 8.31136 8.39292 13.59670 Beta virt. eigenvalues -- 15.10592 15.40625 15.62576 17.38033 17.54659 Beta virt. eigenvalues -- 17.67261 17.95363 18.62628 19.84649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.442901 0.408915 -0.024151 -0.021094 -0.016068 -0.073070 2 C 0.408915 6.857789 0.339802 0.525540 -0.829106 -0.035250 3 H -0.024151 0.339802 0.416671 -0.023230 -0.093438 0.062426 4 H -0.021094 0.525540 -0.023230 0.488786 -0.109117 0.014012 5 C -0.016068 -0.829106 -0.093438 -0.109117 8.054735 -0.760066 6 C -0.073070 -0.035250 0.062426 0.014012 -0.760066 6.785649 7 H -0.045427 -0.014642 0.014790 -0.002303 -0.474688 0.346726 8 H -0.000944 -0.007964 0.010236 0.001076 -0.010946 0.258996 9 C 0.010541 0.001811 -0.009263 -0.002471 0.139160 -0.085243 10 H -0.017925 -0.042762 -0.039091 0.009401 0.042900 -0.159317 11 C 0.009116 -0.001055 -0.000847 -0.002555 0.048424 0.077848 12 H 0.002365 0.003454 -0.000108 -0.000328 -0.006596 0.006726 13 H 0.000317 -0.001430 -0.001276 -0.000070 0.014308 -0.036104 14 H 0.000214 0.004341 0.000840 0.000006 -0.014181 0.006245 15 C 0.025494 0.024374 -0.014844 -0.047153 -0.644015 -0.145637 16 H -0.003896 -0.017075 -0.001540 0.004145 0.022625 -0.001181 17 H 0.001698 0.016929 -0.003825 -0.002405 -0.071096 -0.051716 18 H 0.004008 0.009108 0.005730 -0.020610 -0.212140 -0.006324 19 O 0.022076 0.009750 -0.001279 0.024976 -0.520296 0.196808 20 O -0.005962 0.013017 0.000953 -0.003340 -0.106513 0.011849 21 O -0.000388 0.009462 0.002760 0.001825 -0.067795 0.018301 22 O -0.001201 0.008396 0.004435 0.000086 -0.049562 -0.025590 23 H 0.000001 -0.002790 -0.000459 -0.000147 0.008281 0.018533 7 8 9 10 11 12 1 H -0.045427 -0.000944 0.010541 -0.017925 0.009116 0.002365 2 C -0.014642 -0.007964 0.001811 -0.042762 -0.001055 0.003454 3 H 0.014790 0.010236 -0.009263 -0.039091 -0.000847 -0.000108 4 H -0.002303 0.001076 -0.002471 0.009401 -0.002555 -0.000328 5 C -0.474688 -0.010946 0.139160 0.042900 0.048424 -0.006596 6 C 0.346726 0.258996 -0.085243 -0.159317 0.077848 0.006726 7 H 0.939403 -0.098141 -0.054358 0.031499 -0.062625 -0.022915 8 H -0.098141 0.737785 -0.004290 0.021450 -0.046168 -0.010693 9 C -0.054358 -0.004290 5.938652 0.232007 -0.384212 -0.028671 10 H 0.031499 0.021450 0.232007 0.839676 -0.248147 -0.019492 11 C -0.062625 -0.046168 -0.384212 -0.248147 6.593499 0.454299 12 H -0.022915 -0.010693 -0.028671 -0.019492 0.454299 0.393288 13 H -0.009836 -0.019533 -0.027282 0.011210 0.390583 -0.001284 14 H 0.002211 -0.009084 -0.011424 -0.039820 0.441863 0.011400 15 C 0.013977 -0.061761 -0.057274 0.007233 -0.001067 0.000891 16 H 0.003028 0.009153 -0.015575 0.014979 -0.003848 -0.000580 17 H 0.003431 -0.037306 0.006453 -0.000667 0.000794 -0.000114 18 H 0.001518 -0.003498 -0.001698 -0.001888 0.001253 0.000261 19 O 0.027422 0.009204 -0.019763 0.003888 -0.003619 0.000646 20 O 0.005470 -0.045230 -0.004979 -0.002914 0.000388 0.001339 21 O -0.007731 0.004080 -0.274525 0.030228 0.053537 -0.000853 22 O 0.035030 -0.033417 -0.089122 0.002919 -0.025289 -0.004331 23 H -0.001647 0.000907 0.006565 0.001377 -0.007541 0.000916 13 14 15 16 17 18 1 H 0.000317 0.000214 0.025494 -0.003896 0.001698 0.004008 2 C -0.001430 0.004341 0.024374 -0.017075 0.016929 0.009108 3 H -0.001276 0.000840 -0.014844 -0.001540 -0.003825 0.005730 4 H -0.000070 0.000006 -0.047153 0.004145 -0.002405 -0.020610 5 C 0.014308 -0.014181 -0.644015 0.022625 -0.071096 -0.212140 6 C -0.036104 0.006245 -0.145637 -0.001181 -0.051716 -0.006324 7 H -0.009836 0.002211 0.013977 0.003028 0.003431 0.001518 8 H -0.019533 -0.009084 -0.061761 0.009153 -0.037306 -0.003498 9 C -0.027282 -0.011424 -0.057274 -0.015575 0.006453 -0.001698 10 H 0.011210 -0.039820 0.007233 0.014979 -0.000667 -0.001888 11 C 0.390583 0.441863 -0.001067 -0.003848 0.000794 0.001253 12 H -0.001284 0.011400 0.000891 -0.000580 -0.000114 0.000261 13 H 0.407020 -0.020954 0.000940 0.000039 0.000764 0.000032 14 H -0.020954 0.395336 0.000916 -0.000339 0.000203 0.000026 15 C 0.000940 0.000916 6.850213 0.291463 0.458842 0.551112 16 H 0.000039 -0.000339 0.291463 0.394912 -0.008774 -0.050907 17 H 0.000764 0.000203 0.458842 -0.008774 0.383556 -0.003649 18 H 0.000032 0.000026 0.551112 -0.050907 -0.003649 0.506418 19 O -0.000228 -0.000056 0.072286 0.002771 0.004672 0.016242 20 O 0.000198 0.000327 0.033223 -0.005896 0.009347 0.012107 21 O 0.002669 -0.022174 0.014455 0.017873 -0.004086 -0.001346 22 O 0.018951 0.002667 0.011036 -0.014090 0.003291 0.008909 23 H 0.002177 -0.001352 0.000754 -0.001911 -0.000300 -0.000295 19 20 21 22 23 1 H 0.022076 -0.005962 -0.000388 -0.001201 0.000001 2 C 0.009750 0.013017 0.009462 0.008396 -0.002790 3 H -0.001279 0.000953 0.002760 0.004435 -0.000459 4 H 0.024976 -0.003340 0.001825 0.000086 -0.000147 5 C -0.520296 -0.106513 -0.067795 -0.049562 0.008281 6 C 0.196808 0.011849 0.018301 -0.025590 0.018533 7 H 0.027422 0.005470 -0.007731 0.035030 -0.001647 8 H 0.009204 -0.045230 0.004080 -0.033417 0.000907 9 C -0.019763 -0.004979 -0.274525 -0.089122 0.006565 10 H 0.003888 -0.002914 0.030228 0.002919 0.001377 11 C -0.003619 0.000388 0.053537 -0.025289 -0.007541 12 H 0.000646 0.001339 -0.000853 -0.004331 0.000916 13 H -0.000228 0.000198 0.002669 0.018951 0.002177 14 H -0.000056 0.000327 -0.022174 0.002667 -0.001352 15 C 0.072286 0.033223 0.014455 0.011036 0.000754 16 H 0.002771 -0.005896 0.017873 -0.014090 -0.001911 17 H 0.004672 0.009347 -0.004086 0.003291 -0.000300 18 H 0.016242 0.012107 -0.001346 0.008909 -0.000295 19 O 8.723997 -0.247880 0.001470 0.001496 -0.000033 20 O -0.247880 8.737604 0.000291 0.001549 -0.000014 21 O 0.001470 0.000291 8.874234 -0.132982 0.019459 22 O 0.001496 0.001549 -0.132982 8.471795 0.110522 23 H -0.000033 -0.000014 0.019459 0.110522 0.705565 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000886 0.001281 0.004159 -0.003302 -0.001265 -0.003978 2 C 0.001281 0.003274 -0.002872 -0.000156 0.014180 -0.007327 3 H 0.004159 -0.002872 -0.004384 0.001046 0.004536 -0.003856 4 H -0.003302 -0.000156 0.001046 0.001685 -0.003285 0.002494 5 C -0.001265 0.014180 0.004536 -0.003285 -0.089175 0.045297 6 C -0.003978 -0.007327 -0.003856 0.002494 0.045297 0.065202 7 H 0.004082 -0.005353 -0.001207 -0.000364 0.003072 -0.037182 8 H 0.001188 -0.001599 -0.000121 -0.000377 -0.009713 -0.070651 9 C -0.001781 -0.000886 0.001086 -0.000158 -0.019057 0.021571 10 H 0.001057 -0.001649 0.000039 -0.000249 -0.002945 -0.005544 11 C -0.000383 0.000691 0.000243 0.000010 -0.001409 0.005697 12 H -0.000097 -0.000289 -0.000056 0.000001 0.001907 -0.000204 13 H -0.000028 0.000149 0.000041 0.000002 0.000291 0.000904 14 H -0.000015 -0.000095 -0.000046 -0.000017 -0.000410 -0.001147 15 C -0.000176 0.003198 0.000998 0.001345 0.021448 0.015273 16 H 0.000476 -0.005160 -0.001277 -0.000841 0.003040 -0.010954 17 H -0.000020 0.003244 0.000449 0.000370 0.003675 0.007825 18 H -0.000457 0.004195 0.000601 0.000880 -0.007118 0.003613 19 O -0.000231 0.006806 0.001097 0.000885 -0.006657 -0.032551 20 O -0.000213 -0.001311 -0.000151 0.000200 0.036285 0.016593 21 O 0.000206 -0.000006 -0.000146 -0.000015 0.000561 -0.000736 22 O 0.000019 -0.000336 -0.000144 0.000018 0.000459 -0.000147 23 H 0.000002 -0.000011 0.000007 -0.000001 0.000018 -0.000149 7 8 9 10 11 12 1 H 0.004082 0.001188 -0.001781 0.001057 -0.000383 -0.000097 2 C -0.005353 -0.001599 -0.000886 -0.001649 0.000691 -0.000289 3 H -0.001207 -0.000121 0.001086 0.000039 0.000243 -0.000056 4 H -0.000364 -0.000377 -0.000158 -0.000249 0.000010 0.000001 5 C 0.003072 -0.009713 -0.019057 -0.002945 -0.001409 0.001907 6 C -0.037182 -0.070651 0.021571 -0.005544 0.005697 -0.000204 7 H 0.013146 0.024028 -0.001540 0.006706 -0.004523 -0.002830 8 H 0.024028 0.065974 -0.004033 0.006648 -0.008320 -0.002703 9 C -0.001540 -0.004033 0.007570 -0.007161 0.004315 0.001315 10 H 0.006706 0.006648 -0.007161 0.009171 -0.003929 -0.000786 11 C -0.004523 -0.008320 0.004315 -0.003929 0.005504 0.001490 12 H -0.002830 -0.002703 0.001315 -0.000786 0.001490 0.001265 13 H -0.000224 -0.000504 0.000113 0.000016 -0.000024 -0.000269 14 H -0.001713 -0.002590 0.000787 -0.001903 0.000938 0.001260 15 C 0.002848 0.001662 -0.004265 -0.001360 -0.000111 0.000060 16 H 0.001280 0.005052 0.003434 0.001472 -0.000421 -0.000079 17 H -0.001713 -0.005449 -0.002778 -0.000872 0.000374 0.000116 18 H -0.000619 -0.002424 -0.001274 -0.000497 0.000125 0.000026 19 O 0.014219 0.014732 0.002408 0.001834 -0.000529 -0.000558 20 O -0.015311 -0.015804 -0.000639 -0.000412 0.000882 0.000255 21 O 0.000396 0.001469 -0.001160 0.000402 -0.000564 -0.000073 22 O -0.000410 -0.000856 0.001058 -0.000090 0.000428 0.000070 23 H 0.000078 0.000241 -0.000095 0.000061 -0.000066 -0.000027 13 14 15 16 17 18 1 H -0.000028 -0.000015 -0.000176 0.000476 -0.000020 -0.000457 2 C 0.000149 -0.000095 0.003198 -0.005160 0.003244 0.004195 3 H 0.000041 -0.000046 0.000998 -0.001277 0.000449 0.000601 4 H 0.000002 -0.000017 0.001345 -0.000841 0.000370 0.000880 5 C 0.000291 -0.000410 0.021448 0.003040 0.003675 -0.007118 6 C 0.000904 -0.001147 0.015273 -0.010954 0.007825 0.003613 7 H -0.000224 -0.001713 0.002848 0.001280 -0.001713 -0.000619 8 H -0.000504 -0.002590 0.001662 0.005052 -0.005449 -0.002424 9 C 0.000113 0.000787 -0.004265 0.003434 -0.002778 -0.001274 10 H 0.000016 -0.001903 -0.001360 0.001472 -0.000872 -0.000497 11 C -0.000024 0.000938 -0.000111 -0.000421 0.000374 0.000125 12 H -0.000269 0.001260 0.000060 -0.000079 0.000116 0.000026 13 H 0.000190 -0.000682 -0.000077 -0.000052 0.000085 0.000025 14 H -0.000682 0.005827 0.000024 -0.000059 0.000067 0.000023 15 C -0.000077 0.000024 -0.019729 0.009051 -0.008536 -0.004071 16 H -0.000052 -0.000059 0.009051 0.003387 -0.002318 -0.006735 17 H 0.000085 0.000067 -0.008536 -0.002318 0.001411 0.004577 18 H 0.000025 0.000023 -0.004071 -0.006735 0.004577 0.008596 19 O -0.000115 -0.000118 -0.012434 -0.002678 0.003116 0.006928 20 O 0.000161 0.000089 -0.006412 0.003011 -0.007414 -0.007508 21 O 0.000034 -0.000633 -0.000296 0.000552 -0.000344 -0.000122 22 O -0.000001 0.000340 0.000187 -0.000182 0.000011 0.000023 23 H -0.000007 -0.000071 -0.000066 0.000073 -0.000056 -0.000027 19 20 21 22 23 1 H -0.000231 -0.000213 0.000206 0.000019 0.000002 2 C 0.006806 -0.001311 -0.000006 -0.000336 -0.000011 3 H 0.001097 -0.000151 -0.000146 -0.000144 0.000007 4 H 0.000885 0.000200 -0.000015 0.000018 -0.000001 5 C -0.006657 0.036285 0.000561 0.000459 0.000018 6 C -0.032551 0.016593 -0.000736 -0.000147 -0.000149 7 H 0.014219 -0.015311 0.000396 -0.000410 0.000078 8 H 0.014732 -0.015804 0.001469 -0.000856 0.000241 9 C 0.002408 -0.000639 -0.001160 0.001058 -0.000095 10 H 0.001834 -0.000412 0.000402 -0.000090 0.000061 11 C -0.000529 0.000882 -0.000564 0.000428 -0.000066 12 H -0.000558 0.000255 -0.000073 0.000070 -0.000027 13 H -0.000115 0.000161 0.000034 -0.000001 -0.000007 14 H -0.000118 0.000089 -0.000633 0.000340 -0.000071 15 C -0.012434 -0.006412 -0.000296 0.000187 -0.000066 16 H -0.002678 0.003011 0.000552 -0.000182 0.000073 17 H 0.003116 -0.007414 -0.000344 0.000011 -0.000056 18 H 0.006928 -0.007508 -0.000122 0.000023 -0.000027 19 O 0.461863 -0.165737 0.000087 -0.000097 0.000014 20 O -0.165737 0.873055 -0.000099 -0.000064 -0.000012 21 O 0.000087 -0.000099 0.000472 -0.000195 0.000020 22 O -0.000097 -0.000064 -0.000195 -0.000195 0.000126 23 H 0.000014 -0.000012 0.000020 0.000126 -0.000059 Mulliken charges and spin densities: 1 2 1 H 0.282480 -0.000363 2 C -1.280616 0.009969 3 H 0.354707 0.000039 4 H 0.164972 0.000169 5 C 1.655191 -0.006268 6 C -0.424621 0.010041 7 H 0.369811 -0.003134 8 H 0.336088 -0.004151 9 C 0.734960 -0.001171 10 H 0.323256 0.000008 11 C -1.284632 0.000419 12 H 0.220379 -0.000205 13 H 0.268791 0.000028 14 H 0.252790 -0.000145 15 C -1.385459 -0.001440 16 H 0.364624 0.000070 17 H 0.293960 -0.004179 18 H 0.185630 -0.001239 19 O -0.324548 0.292284 20 O -0.404936 0.709444 21 O -0.538765 -0.000189 22 O -0.305495 0.000020 23 H 0.141434 -0.000008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.478457 0.009814 5 C 1.655191 -0.006268 6 C 0.281277 0.002756 9 C 1.058216 -0.001163 11 C -0.542672 0.000097 15 C -0.541246 -0.006787 19 O -0.324548 0.292284 20 O -0.404936 0.709444 21 O -0.538765 -0.000189 22 O -0.164061 0.000012 Electronic spatial extent (au): = 1686.5696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3236 Y= -0.5010 Z= 1.7362 Tot= 3.7831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7217 YY= -59.7580 ZZ= -62.5213 XY= 2.1572 XZ= 6.7761 YZ= -1.7640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3880 YY= 1.5756 ZZ= -1.1876 XY= 2.1572 XZ= 6.7761 YZ= -1.7640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.9585 YYY= 2.5863 ZZZ= -2.1598 XYY= -4.4654 XXY= 18.9509 XXZ= 2.4233 XZZ= -4.8513 YZZ= 2.1432 YYZ= -2.8603 XYZ= 2.5946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1214.8022 YYYY= -443.5655 ZZZZ= -390.1120 XXXY= -50.9009 XXXZ= 49.1320 YYYX= -32.4637 YYYZ= -3.6456 ZZZX= 0.0528 ZZZY= -4.6503 XXYY= -264.1571 XXZZ= -286.1338 YYZZ= -140.3348 XXYZ= -20.0237 YYXZ= 1.8354 ZZXY= -5.2215 N-N= 6.011560164091D+02 E-N=-2.460176065010D+03 KE= 5.337105493081D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.28036 -0.10004 -0.09352 2 C(13) -0.00107 -1.20493 -0.42995 -0.40192 3 H(1) -0.00049 -2.18385 -0.77925 -0.72845 4 H(1) -0.00012 -0.53727 -0.19171 -0.17922 5 C(13) -0.00886 -9.95691 -3.55287 -3.32127 6 C(13) 0.00247 2.77624 0.99063 0.92605 7 H(1) -0.00028 -1.24148 -0.44299 -0.41411 8 H(1) 0.00009 0.42329 0.15104 0.14120 9 C(13) -0.00088 -0.98388 -0.35107 -0.32819 10 H(1) 0.00015 0.65609 0.23411 0.21885 11 C(13) 0.00061 0.68580 0.24471 0.22876 12 H(1) -0.00001 -0.03392 -0.01210 -0.01131 13 H(1) -0.00001 -0.04154 -0.01482 -0.01386 14 H(1) 0.00004 0.18649 0.06654 0.06221 15 C(13) 0.00230 2.58746 0.92327 0.86308 16 H(1) -0.00039 -1.73813 -0.62021 -0.57978 17 H(1) -0.00012 -0.52645 -0.18785 -0.17561 18 H(1) -0.00022 -1.00298 -0.35789 -0.33456 19 O(17) 0.03986 -24.16122 -8.62132 -8.05932 20 O(17) 0.03864 -23.42210 -8.35759 -7.81277 21 O(17) -0.00001 0.00818 0.00292 0.00273 22 O(17) 0.00001 -0.00444 -0.00158 -0.00148 23 H(1) 0.00000 -0.00508 -0.00181 -0.00169 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002564 -0.003252 0.005816 2 Atom -0.002038 -0.004280 0.006318 3 Atom -0.000631 -0.002075 0.002706 4 Atom -0.004737 -0.004201 0.008938 5 Atom 0.003748 -0.004130 0.000382 6 Atom 0.015868 -0.013243 -0.002625 7 Atom 0.007205 -0.001907 -0.005299 8 Atom 0.013281 -0.007631 -0.005651 9 Atom 0.003030 -0.001731 -0.001299 10 Atom 0.001690 -0.001531 -0.000159 11 Atom 0.002305 -0.001021 -0.001284 12 Atom 0.001482 -0.000474 -0.001008 13 Atom 0.002107 -0.001097 -0.001010 14 Atom 0.001193 -0.000633 -0.000559 15 Atom -0.008229 0.014137 -0.005908 16 Atom 0.000604 0.000706 -0.001310 17 Atom -0.001463 0.007041 -0.005578 18 Atom -0.004811 0.006221 -0.001411 19 Atom -0.227319 1.026398 -0.799079 20 Atom -0.474902 1.901221 -1.426319 21 Atom 0.001641 -0.000935 -0.000706 22 Atom 0.001907 -0.000721 -0.001186 23 Atom 0.001198 -0.000473 -0.000725 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001303 -0.004037 -0.003006 2 Atom 0.000295 -0.005592 0.001364 3 Atom -0.000429 -0.002999 0.001002 4 Atom -0.000053 -0.001021 0.002340 5 Atom -0.003743 -0.008337 0.003328 6 Atom 0.004700 0.005890 0.002819 7 Atom 0.008028 -0.003495 -0.001818 8 Atom -0.000863 0.000250 -0.000733 9 Atom 0.000127 -0.001098 -0.000058 10 Atom 0.000377 -0.002156 -0.000246 11 Atom 0.001127 -0.000251 0.000040 12 Atom 0.001198 -0.000451 -0.000201 13 Atom 0.000494 0.000192 0.000021 14 Atom 0.000279 -0.000424 -0.000046 15 Atom -0.010230 -0.002602 -0.003412 16 Atom -0.003808 -0.002770 0.002193 17 Atom -0.010432 -0.001673 0.002086 18 Atom -0.001608 -0.000990 0.006590 19 Atom 0.987427 0.152789 0.344488 20 Atom 1.856846 0.328977 0.598867 21 Atom -0.000806 -0.001454 0.000256 22 Atom -0.001264 -0.000123 0.000338 23 Atom -0.000711 -0.000140 0.000053 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.276 -0.812 -0.759 0.7568 -0.6442 0.1110 1 H(1) Bbb -0.0041 -2.189 -0.781 -0.730 0.5445 0.7151 0.4383 Bcc 0.0084 4.464 1.593 1.489 -0.3617 -0.2713 0.8919 Baa -0.0055 -0.739 -0.264 -0.247 0.6899 -0.6059 0.3961 2 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 0.5732 0.7915 0.2122 Bcc 0.0092 1.236 0.441 0.412 -0.4421 0.0807 0.8933 Baa -0.0025 -1.321 -0.471 -0.441 0.6991 -0.5083 0.5028 3 H(1) Bbb -0.0022 -1.156 -0.413 -0.386 0.5133 0.8464 0.1418 Bcc 0.0046 2.477 0.884 0.826 -0.4977 0.1590 0.8527 Baa -0.0049 -2.596 -0.926 -0.866 0.9045 -0.4044 0.1354 4 H(1) Bbb -0.0045 -2.427 -0.866 -0.809 0.4204 0.8988 -0.1241 Bcc 0.0094 5.023 1.792 1.676 -0.0715 0.1692 0.9830 Baa -0.0065 -0.871 -0.311 -0.290 0.5648 -0.2244 0.7941 5 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 0.3702 0.9289 -0.0008 Bcc 0.0121 1.625 0.580 0.542 0.7375 -0.2945 -0.6077 Baa -0.0143 -1.921 -0.686 -0.641 -0.1178 0.9773 -0.1763 6 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 -0.3083 0.1328 0.9420 Bcc 0.0185 2.479 0.885 0.827 0.9440 0.1653 0.2856 Baa -0.0066 -3.548 -1.266 -1.183 -0.5342 0.7734 -0.3413 7 H(1) Bbb -0.0061 -3.249 -1.159 -1.084 -0.0023 0.4024 0.9155 Bcc 0.0127 6.797 2.425 2.267 0.8453 0.4898 -0.2132 Baa -0.0079 -4.214 -1.504 -1.406 0.0351 0.9513 0.3064 8 H(1) Bbb -0.0054 -2.893 -1.032 -0.965 -0.0268 -0.3056 0.9518 Bcc 0.0133 7.107 2.536 2.371 0.9990 -0.0416 0.0148 Baa -0.0017 -0.233 -0.083 -0.078 0.0087 0.9883 0.1523 9 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 0.2341 -0.1501 0.9606 Bcc 0.0033 0.442 0.158 0.148 0.9722 0.0273 -0.2327 Baa -0.0016 -0.843 -0.301 -0.281 0.5441 -0.3442 0.7652 10 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.1154 0.9340 0.3381 Bcc 0.0032 1.683 0.601 0.561 0.8311 0.0957 -0.5479 Baa -0.0014 -0.194 -0.069 -0.065 -0.2679 0.7610 -0.5909 11 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 -0.1281 0.5797 0.8047 Bcc 0.0027 0.358 0.128 0.119 0.9549 0.2913 -0.0578 Baa -0.0011 -0.581 -0.207 -0.194 0.2427 -0.1609 0.9567 12 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 -0.3797 0.8917 0.2464 Bcc 0.0021 1.136 0.405 0.379 0.8927 0.4231 -0.1553 Baa -0.0012 -0.625 -0.223 -0.209 -0.1519 0.9870 0.0528 13 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 -0.0517 -0.0613 0.9968 Bcc 0.0022 1.170 0.418 0.390 0.9870 0.1487 0.0603 Baa -0.0007 -0.365 -0.130 -0.122 -0.2352 0.8402 -0.4886 14 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 0.1156 0.5233 0.8443 Bcc 0.0013 0.710 0.253 0.237 0.9651 0.1421 -0.2202 Baa -0.0139 -1.867 -0.666 -0.623 0.8337 0.3555 0.4227 15 C(13) Bbb -0.0044 -0.592 -0.211 -0.197 -0.4273 -0.0698 0.9014 Bcc 0.0183 2.459 0.877 0.820 -0.3500 0.9321 -0.0937 Baa -0.0035 -1.847 -0.659 -0.616 0.7354 0.3749 0.5644 16 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 -0.1949 -0.6807 0.7062 Bcc 0.0061 3.266 1.165 1.090 0.6489 -0.6294 -0.4275 Baa -0.0085 -4.533 -1.618 -1.512 0.8324 0.5474 0.0862 17 H(1) Bbb -0.0059 -3.155 -1.126 -1.052 0.0015 -0.1577 0.9875 Bcc 0.0144 7.688 2.743 2.565 -0.5541 0.8219 0.1321 Baa -0.0052 -2.788 -0.995 -0.930 0.2880 -0.4470 0.8469 18 H(1) Bbb -0.0050 -2.684 -0.958 -0.895 0.9495 0.2481 -0.1920 Bcc 0.0103 5.473 1.953 1.825 -0.1243 0.8594 0.4959 Baa -0.8675 62.770 22.398 20.938 0.2011 -0.2758 0.9399 19 O(17) Bbb -0.7598 54.977 19.617 18.338 0.8571 -0.4150 -0.3052 Bcc 1.6273 -117.747 -42.015 -39.276 0.4742 0.8670 0.1530 Baa -1.5313 110.803 39.537 36.960 -0.0955 -0.1208 0.9881 20 O(17) Bbb -1.4912 107.903 38.502 35.993 0.8750 -0.4834 0.0255 Bcc 3.0225 -218.706 -78.040 -72.952 0.4746 0.8670 0.1518 Baa -0.0014 0.104 0.037 0.035 0.4722 0.3385 0.8139 21 O(17) Bbb -0.0011 0.079 0.028 0.026 0.0512 0.9113 -0.4086 Bcc 0.0025 -0.184 -0.066 -0.061 0.8800 -0.2346 -0.4130 Baa -0.0015 0.107 0.038 0.036 0.2320 0.6888 -0.6869 22 O(17) Bbb -0.0009 0.069 0.025 0.023 0.3050 0.6190 0.7238 Bcc 0.0024 -0.176 -0.063 -0.059 0.9237 -0.3774 -0.0665 Baa -0.0007 -0.393 -0.140 -0.131 0.2145 0.7145 -0.6660 23 H(1) Bbb -0.0007 -0.391 -0.140 -0.131 0.2781 0.6089 0.7429 Bcc 0.0015 0.784 0.280 0.262 0.9363 -0.3446 -0.0681 --------------------------------------------------------------------------------- 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 -0.000357095 0.003688216 -0.001250997 2 6 -0.000476314 0.000265928 -0.000773586 3 1 0.002204655 -0.001280067 -0.002606353 4 1 -0.003330474 -0.000961758 -0.001848759 5 6 0.004304587 -0.002049217 -0.002919679 6 6 -0.000280705 0.000322087 0.001116212 7 1 -0.000837226 0.003540731 0.000402545 8 1 0.000222955 -0.000514251 0.003078568 9 6 -0.001286583 0.005087778 0.000322122 10 1 0.000239320 0.000426196 -0.003341386 11 6 0.000753245 0.000447118 0.000498019 12 1 -0.000490315 0.004065664 0.000029114 13 1 0.000868766 -0.000394677 0.003611859 14 1 0.003810713 -0.000030915 -0.001662447 15 6 0.000008215 -0.001299841 0.000207242 16 1 0.002444966 -0.002058514 -0.001107930 17 1 -0.000172952 -0.001430334 0.003347789 18 1 -0.003105658 -0.002102380 -0.001291956 19 8 -0.005431961 0.005742940 -0.015932300 20 8 -0.002821447 -0.002234135 0.021110407 21 8 0.001026754 -0.000998300 -0.016125974 22 8 -0.008658175 -0.005236332 0.015296512 23 1 0.011364729 -0.002995935 -0.000159025 ------------------------------------------------------------------- Cartesian Forces: Max 0.021110407 RMS 0.005025458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021351365 RMS 0.003748445 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 --- 0.00230 0.00262 0.00301 0.00379 0.00409 Eigenvalues --- 0.00424 0.00474 0.01150 0.03063 0.03444 Eigenvalues --- 0.03722 0.04596 0.04705 0.05530 0.05551 Eigenvalues --- 0.05671 0.05677 0.05713 0.05741 0.06257 Eigenvalues --- 0.07214 0.07611 0.09000 0.12696 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16519 Eigenvalues --- 0.16966 0.17488 0.20538 0.22019 0.25000 Eigenvalues --- 0.25000 0.28370 0.28952 0.29496 0.29701 Eigenvalues --- 0.29812 0.31541 0.33897 0.33912 0.34122 Eigenvalues --- 0.34137 0.34137 0.34149 0.34240 0.34284 Eigenvalues --- 0.34301 0.34341 0.34449 0.34525 0.36706 Eigenvalues --- 0.39455 0.52617 0.61971 RFO step: Lambda=-4.24587954D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04109777 RMS(Int)= 0.00089778 Iteration 2 RMS(Cart)= 0.00088354 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07125 -0.00383 0.00000 -0.01108 -0.01108 2.06018 R2 2.06826 -0.00356 0.00000 -0.01025 -0.01025 2.05801 R3 2.06927 -0.00387 0.00000 -0.01115 -0.01115 2.05812 R4 2.88563 -0.00689 0.00000 -0.02286 -0.02286 2.86276 R5 2.91337 -0.00825 0.00000 -0.02866 -0.02866 2.88471 R6 2.88340 -0.00700 0.00000 -0.02314 -0.02314 2.86025 R7 2.84991 -0.01029 0.00000 -0.03220 -0.03220 2.81772 R8 2.07479 -0.00365 0.00000 -0.01063 -0.01063 2.06416 R9 2.06758 -0.00309 0.00000 -0.00890 -0.00890 2.05868 R10 2.90104 -0.00746 0.00000 -0.02539 -0.02539 2.87565 R11 2.07504 -0.00330 0.00000 -0.00960 -0.00960 2.06544 R12 2.88981 -0.00684 0.00000 -0.02287 -0.02287 2.86694 R13 2.72301 -0.00998 0.00000 -0.02503 -0.02503 2.69798 R14 2.07099 -0.00405 0.00000 -0.01171 -0.01171 2.05928 R15 2.06854 -0.00366 0.00000 -0.01055 -0.01055 2.05799 R16 2.07079 -0.00413 0.00000 -0.01195 -0.01195 2.05884 R17 2.06454 -0.00330 0.00000 -0.00945 -0.00945 2.05509 R18 2.06579 -0.00356 0.00000 -0.01020 -0.01020 2.05559 R19 2.07100 -0.00392 0.00000 -0.01135 -0.01135 2.05965 R20 2.49414 -0.02135 0.00000 -0.03422 -0.03422 2.45992 R21 2.76292 -0.01740 0.00000 -0.04685 -0.04685 2.71607 R22 1.84013 -0.01174 0.00000 -0.02212 -0.02212 1.81801 A1 1.89833 0.00068 0.00000 0.00273 0.00271 1.90103 A2 1.88930 0.00087 0.00000 0.00683 0.00683 1.89613 A3 1.94626 -0.00071 0.00000 -0.00427 -0.00428 1.94198 A4 1.88319 0.00073 0.00000 0.00431 0.00430 1.88749 A5 1.92236 -0.00089 0.00000 -0.00623 -0.00625 1.91612 A6 1.92290 -0.00059 0.00000 -0.00281 -0.00281 1.92009 A7 1.98298 -0.00043 0.00000 -0.00590 -0.00594 1.97704 A8 1.96244 0.00028 0.00000 -0.00084 -0.00091 1.96153 A9 1.77584 0.00038 0.00000 0.00814 0.00815 1.78399 A10 1.99724 -0.00038 0.00000 -0.00650 -0.00654 1.99070 A11 1.84775 0.00020 0.00000 0.00372 0.00375 1.85150 A12 1.87592 0.00007 0.00000 0.00446 0.00447 1.88039 A13 1.87434 0.00097 0.00000 0.00482 0.00482 1.87916 A14 1.90253 0.00074 0.00000 0.00047 0.00043 1.90297 A15 2.04335 -0.00313 0.00000 -0.01590 -0.01592 2.02743 A16 1.86385 -0.00024 0.00000 0.00611 0.00608 1.86993 A17 1.86243 0.00079 0.00000 0.00344 0.00345 1.86588 A18 1.90888 0.00106 0.00000 0.00306 0.00301 1.91189 A19 1.92030 0.00011 0.00000 0.00153 0.00155 1.92185 A20 1.95633 -0.00072 0.00000 -0.00705 -0.00708 1.94925 A21 1.97950 -0.00018 0.00000 -0.00468 -0.00473 1.97477 A22 1.90303 0.00037 0.00000 0.00539 0.00539 1.90842 A23 1.74039 0.00032 0.00000 0.00916 0.00917 1.74956 A24 1.95147 0.00025 0.00000 -0.00190 -0.00196 1.94951 A25 1.92476 -0.00062 0.00000 -0.00359 -0.00360 1.92115 A26 1.93972 -0.00086 0.00000 -0.00578 -0.00579 1.93394 A27 1.92463 -0.00032 0.00000 -0.00157 -0.00157 1.92306 A28 1.88578 0.00068 0.00000 0.00339 0.00338 1.88916 A29 1.88711 0.00061 0.00000 0.00481 0.00481 1.89193 A30 1.90056 0.00058 0.00000 0.00319 0.00318 1.90374 A31 1.91722 -0.00083 0.00000 -0.00552 -0.00553 1.91169 A32 1.92907 -0.00082 0.00000 -0.00493 -0.00495 1.92412 A33 1.92361 -0.00046 0.00000 -0.00233 -0.00233 1.92128 A34 1.89008 0.00073 0.00000 0.00357 0.00355 1.89362 A35 1.90436 0.00065 0.00000 0.00384 0.00383 1.90819 A36 1.89894 0.00078 0.00000 0.00569 0.00569 1.90463 A37 1.98146 -0.00410 0.00000 -0.01611 -0.01611 1.96535 A38 1.89428 -0.00316 0.00000 -0.01241 -0.01241 1.88186 A39 1.74588 -0.00070 0.00000 -0.00428 -0.00428 1.74160 D1 0.83475 0.00016 0.00000 0.00395 0.00395 0.83870 D2 3.13839 -0.00052 0.00000 -0.01186 -0.01186 3.12653 D3 -1.14291 -0.00011 0.00000 -0.00256 -0.00254 -1.14545 D4 -1.27461 0.00037 0.00000 0.00755 0.00754 -1.26706 D5 1.02903 -0.00031 0.00000 -0.00826 -0.00826 1.02077 D6 3.03092 0.00010 0.00000 0.00105 0.00105 3.03197 D7 2.93310 0.00039 0.00000 0.00786 0.00785 2.94095 D8 -1.04645 -0.00029 0.00000 -0.00795 -0.00795 -1.05440 D9 0.95544 0.00012 0.00000 0.00136 0.00136 0.95680 D10 -1.17461 -0.00004 0.00000 -0.01699 -0.01696 -1.19157 D11 3.09543 -0.00065 0.00000 -0.02695 -0.02692 3.06850 D12 0.91804 -0.00032 0.00000 -0.01921 -0.01921 0.89883 D13 2.82198 0.00033 0.00000 -0.00362 -0.00364 2.81835 D14 0.80884 -0.00027 0.00000 -0.01359 -0.01360 0.79524 D15 -1.36855 0.00006 0.00000 -0.00585 -0.00588 -1.37443 D16 0.75943 0.00032 0.00000 -0.00794 -0.00794 0.75149 D17 -1.25372 -0.00028 0.00000 -0.01790 -0.01789 -1.27161 D18 2.85208 0.00005 0.00000 -0.01017 -0.01018 2.84190 D19 -1.17715 0.00043 0.00000 0.01139 0.01139 -1.16576 D20 3.02143 0.00057 0.00000 0.01356 0.01355 3.03499 D21 0.92172 0.00042 0.00000 0.01116 0.01116 0.93287 D22 1.11938 -0.00028 0.00000 -0.00423 -0.00422 1.11516 D23 -0.96522 -0.00014 0.00000 -0.00206 -0.00206 -0.96728 D24 -3.06494 -0.00029 0.00000 -0.00446 -0.00445 -3.06940 D25 -3.11731 -0.00020 0.00000 -0.00042 -0.00042 -3.11773 D26 1.08127 -0.00007 0.00000 0.00176 0.00175 1.08302 D27 -1.01845 -0.00021 0.00000 -0.00065 -0.00065 -1.01910 D28 -3.13332 -0.00031 0.00000 -0.01019 -0.01019 3.13968 D29 1.07327 -0.00008 0.00000 -0.00869 -0.00869 1.06458 D30 -1.06840 0.00022 0.00000 -0.00550 -0.00549 -1.07390 D31 -0.94019 -0.00032 0.00000 -0.01945 -0.01944 -0.95964 D32 -3.06084 -0.00039 0.00000 -0.02261 -0.02259 -3.08343 D33 0.99203 0.00004 0.00000 -0.00992 -0.00994 0.98210 D34 1.15876 -0.00048 0.00000 -0.02083 -0.02083 1.13793 D35 -0.96188 -0.00054 0.00000 -0.02399 -0.02398 -0.98586 D36 3.09099 -0.00012 0.00000 -0.01131 -0.01132 3.07967 D37 -3.11439 0.00019 0.00000 -0.01033 -0.01033 -3.12472 D38 1.04816 0.00012 0.00000 -0.01349 -0.01348 1.03468 D39 -1.18216 0.00054 0.00000 -0.00081 -0.00082 -1.18298 D40 1.08414 0.00008 0.00000 0.00225 0.00224 1.08639 D41 -1.00676 0.00019 0.00000 0.00410 0.00409 -1.00267 D42 -3.11614 0.00025 0.00000 0.00495 0.00494 -3.11119 D43 -1.04638 0.00016 0.00000 0.00124 0.00124 -1.04514 D44 -3.13728 0.00027 0.00000 0.00309 0.00309 -3.13419 D45 1.03652 0.00033 0.00000 0.00394 0.00395 1.04047 D46 -2.95390 -0.00055 0.00000 -0.01164 -0.01164 -2.96553 D47 1.23839 -0.00044 0.00000 -0.00979 -0.00979 1.22860 D48 -0.87099 -0.00038 0.00000 -0.00894 -0.00893 -0.87992 D49 1.08792 -0.00060 0.00000 -0.02015 -0.02015 1.06777 D50 3.12857 -0.00036 0.00000 -0.01506 -0.01506 3.11350 D51 -1.14492 0.00033 0.00000 -0.00484 -0.00484 -1.14975 D52 2.07145 -0.00099 0.00000 -0.11036 -0.11036 1.96109 Item Value Threshold Converged? Maximum Force 0.021351 0.000450 NO RMS Force 0.003748 0.000300 NO Maximum Displacement 0.183941 0.001800 NO RMS Displacement 0.041284 0.001200 NO Predicted change in Energy=-2.186769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.255205 -1.357045 1.972970 2 6 0 1.275883 -0.279636 1.807759 3 1 0 0.474628 0.181366 2.383518 4 1 0 2.224488 0.110543 2.173917 5 6 0 1.109991 0.054410 0.339481 6 6 0 -0.049724 -0.687009 -0.320545 7 1 0 0.214236 -1.746159 -0.361317 8 1 0 -0.152734 -0.342007 -1.348729 9 6 0 -1.394662 -0.592953 0.385110 10 1 0 -1.298182 -0.920946 1.423245 11 6 0 -2.452143 -1.429682 -0.310063 12 1 0 -2.169923 -2.482018 -0.289019 13 1 0 -2.562631 -1.127123 -1.350379 14 1 0 -3.410647 -1.320510 0.196241 15 6 0 1.114082 1.546205 0.083638 16 1 0 0.228108 1.993734 0.527979 17 1 0 1.101601 1.744718 -0.985794 18 1 0 2.004411 1.998362 0.520432 19 8 0 2.354401 -0.511954 -0.255472 20 8 0 2.419176 -0.334088 -1.543370 21 8 0 -1.831614 0.751721 0.583286 22 8 0 -1.976743 1.362211 -0.709780 23 1 0 -2.932158 1.472772 -0.732110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090198 0.000000 3 H 1.773290 1.089050 0.000000 4 H 1.770226 1.089111 1.763791 0.000000 5 C 2.163696 1.514909 2.144269 2.147187 0.000000 6 C 2.722499 2.540249 2.888075 3.468496 1.526524 7 H 2.585328 2.825363 3.364116 3.730398 2.129682 8 H 3.747837 3.465293 3.820625 4.273760 2.145151 9 C 3.182284 3.042024 2.843844 4.097924 2.587363 10 H 2.648050 2.680474 2.297841 3.746556 2.815166 11 C 4.354532 4.439139 4.291485 5.514828 3.913213 12 H 4.256015 4.595710 4.607572 5.665534 4.193604 13 H 5.066891 5.042446 4.987893 6.071984 4.211864 14 H 4.992822 5.063988 4.704803 6.141161 4.727270 15 C 3.466749 2.516440 2.749752 2.768284 1.513580 16 H 3.790864 2.811385 2.605470 3.200165 2.138744 17 H 4.289384 3.454320 3.766886 3.730306 2.147921 18 H 3.732282 2.716108 3.018742 2.519189 2.147482 19 O 2.624569 2.339678 3.313383 2.511237 1.491071 20 O 3.842644 3.541207 4.412189 3.748843 2.325946 21 O 3.988304 3.495651 2.980754 4.403769 3.032940 22 O 5.003698 4.428685 4.119722 5.247164 3.512723 23 H 5.732306 5.218187 4.793857 6.073851 4.415770 6 7 8 9 10 6 C 0.000000 7 H 1.092308 0.000000 8 H 1.089404 1.755362 0.000000 9 C 1.521727 2.115559 2.147454 0.000000 10 H 2.157354 2.480534 3.054679 1.092983 0.000000 11 C 2.514616 2.685585 2.747572 1.517118 2.143548 12 H 2.778182 2.496183 3.125970 2.150360 2.475627 13 H 2.751175 3.012049 2.534564 2.159030 3.055214 14 H 3.458930 3.692130 3.736094 2.151559 2.475419 15 C 2.550500 3.442001 2.687348 3.310692 3.701405 16 H 2.825520 3.844196 3.020391 3.056917 3.409754 17 H 2.771534 3.655628 2.461605 3.684483 4.320671 18 H 3.483953 4.243070 3.691119 4.276321 4.499395 19 O 2.411367 2.472806 2.740405 3.804258 4.040634 20 O 2.777647 2.872795 2.579277 4.281519 4.792072 21 O 2.462111 3.364103 2.783445 1.427708 1.946252 22 O 2.839755 3.818872 2.576747 2.315226 3.197351 23 H 3.625254 4.516503 3.376216 2.807008 3.611830 11 12 13 14 15 11 C 0.000000 12 H 1.089726 0.000000 13 H 1.089039 1.765345 0.000000 14 H 1.089491 1.767477 1.774419 0.000000 15 C 4.661423 5.210580 4.766687 5.357603 0.000000 16 H 4.427848 5.142995 4.588703 4.933031 1.087508 17 H 4.812747 5.390146 4.669796 5.581506 1.087772 18 H 5.683492 6.176899 5.841786 6.359470 1.089917 19 O 4.893676 4.934753 5.074885 5.838971 2.426809 20 O 5.143065 5.219849 5.048223 6.163287 2.808189 21 O 2.437550 3.366369 2.793475 2.633873 3.091598 22 O 2.860148 3.872010 2.636364 3.173948 3.196337 23 H 2.971999 4.051875 2.697825 2.982148 4.128305 16 17 18 19 20 16 H 0.000000 17 H 1.765364 0.000000 18 H 1.776325 1.774293 0.000000 19 O 3.378371 2.682433 2.650699 0.000000 20 O 3.809203 2.523555 3.141915 1.301735 0.000000 21 O 2.405849 3.471572 4.034000 4.452315 4.875538 22 O 2.606192 3.114274 4.215175 4.741065 4.785019 23 H 3.441875 4.050867 5.120041 5.666924 5.706107 21 22 23 21 O 0.000000 22 O 1.437283 0.000000 23 H 1.860478 0.962050 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 1.232546 -1.280602 2.027355 2 6 0 1.257062 -0.210658 1.819629 3 1 0 0.452382 0.274504 2.370209 4 1 0 2.203667 0.191835 2.177539 5 6 0 1.103533 0.065087 0.337960 6 6 0 -0.052686 -0.699621 -0.301300 7 1 0 0.209093 -1.760091 -0.297845 8 1 0 -0.146777 -0.395560 -1.343171 9 6 0 -1.402919 -0.574842 0.389320 10 1 0 -1.315396 -0.861497 1.440405 11 6 0 -2.456856 -1.436389 -0.280457 12 1 0 -2.177289 -2.487630 -0.215361 13 1 0 -2.558429 -1.175205 -1.332821 14 1 0 -3.419060 -1.305219 0.213455 15 6 0 1.113153 1.545518 0.023075 16 1 0 0.224760 2.012166 0.442207 17 1 0 1.109568 1.701382 -1.053467 18 1 0 2.001074 2.012868 0.448636 19 8 0 2.351256 -0.527021 -0.224080 20 8 0 2.426598 -0.400632 -1.517472 21 8 0 -1.838252 0.777537 0.530414 22 8 0 -1.971748 1.336430 -0.787008 23 1 0 -2.926694 1.447963 -0.821326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743188 0.8299711 0.8065873 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 609.1755740606 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 = 609.1591283794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.018572 0.002692 0.002210 Ang= 2.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -537.185053887 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004524 -0.000015595 0.000175444 2 6 -0.000470628 0.000391200 0.001230378 3 1 0.000432138 -0.000036601 0.000230263 4 1 -0.000062699 -0.000060754 0.000159620 5 6 0.003885241 -0.002286174 -0.000368464 6 6 -0.000177315 -0.000600674 -0.000198649 7 1 -0.000012687 0.000064516 -0.000137086 8 1 -0.000220778 -0.000472392 0.000202041 9 6 -0.000640462 0.001193463 0.002030931 10 1 0.000109164 -0.001006880 -0.000520936 11 6 -0.000615276 -0.000700376 0.000446232 12 1 -0.000255750 0.000098604 -0.000235202 13 1 0.000038456 -0.000294363 -0.000131118 14 1 -0.000279127 -0.000300352 -0.000086848 15 6 0.000042058 0.001186451 0.000019787 16 1 0.000875217 0.000179271 -0.000056346 17 1 -0.000040082 0.000246685 0.000159572 18 1 -0.000026793 0.000203831 -0.000051238 19 8 -0.002468329 0.002565169 -0.004484992 20 8 0.001416451 -0.001380178 0.003571692 21 8 0.000883239 0.000272631 -0.005992266 22 8 -0.002925911 -0.000268632 0.006245141 23 1 0.000509347 0.001021151 -0.002207957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245141 RMS 0.001590408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006717557 RMS 0.001235104 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= -2.00D-03 DEPred=-2.19D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2176D-01 Trust test= 9.17D-01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00262 0.00303 0.00379 0.00409 Eigenvalues --- 0.00424 0.00485 0.01158 0.03162 0.03535 Eigenvalues --- 0.03873 0.04568 0.04761 0.05578 0.05600 Eigenvalues --- 0.05699 0.05712 0.05760 0.05796 0.06236 Eigenvalues --- 0.07135 0.07564 0.08836 0.12585 0.15669 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16226 0.16480 Eigenvalues --- 0.16889 0.17282 0.20443 0.22134 0.24030 Eigenvalues --- 0.25058 0.28505 0.29070 0.29578 0.29761 Eigenvalues --- 0.30328 0.32667 0.33901 0.33950 0.34124 Eigenvalues --- 0.34132 0.34142 0.34205 0.34260 0.34284 Eigenvalues --- 0.34323 0.34421 0.34473 0.35277 0.36738 Eigenvalues --- 0.41528 0.52443 0.58989 RFO step: Lambda=-8.29135186D-04 EMin= 2.28357138D-03 Quartic linear search produced a step of -0.06889. Iteration 1 RMS(Cart)= 0.05853427 RMS(Int)= 0.00083997 Iteration 2 RMS(Cart)= 0.00151374 RMS(Int)= 0.00002177 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06018 0.00004 0.00076 -0.00279 -0.00202 2.05815 R2 2.05801 -0.00021 0.00071 -0.00325 -0.00255 2.05546 R3 2.05812 -0.00002 0.00077 -0.00298 -0.00221 2.05591 R4 2.86276 0.00167 0.00158 -0.00078 0.00079 2.86356 R5 2.88471 0.00346 0.00197 0.00380 0.00578 2.89049 R6 2.86025 0.00178 0.00159 -0.00052 0.00108 2.86133 R7 2.81772 -0.00096 0.00222 -0.01126 -0.00904 2.80868 R8 2.06416 -0.00006 0.00073 -0.00294 -0.00221 2.06195 R9 2.05868 -0.00032 0.00061 -0.00319 -0.00258 2.05610 R10 2.87565 0.00260 0.00175 0.00167 0.00342 2.87906 R11 2.06544 -0.00018 0.00066 -0.00301 -0.00235 2.06309 R12 2.86694 0.00144 0.00158 -0.00147 0.00011 2.86704 R13 2.69798 0.00116 0.00172 -0.00381 -0.00208 2.69589 R14 2.05928 -0.00017 0.00081 -0.00351 -0.00270 2.05658 R15 2.05799 0.00004 0.00073 -0.00265 -0.00193 2.05606 R16 2.05884 0.00017 0.00082 -0.00265 -0.00183 2.05701 R17 2.05509 -0.00066 0.00065 -0.00425 -0.00360 2.05149 R18 2.05559 -0.00011 0.00070 -0.00297 -0.00226 2.05333 R19 2.05965 0.00004 0.00078 -0.00286 -0.00207 2.05757 R20 2.45992 -0.00365 0.00236 -0.01439 -0.01203 2.44789 R21 2.71607 -0.00307 0.00323 -0.02000 -0.01677 2.69930 R22 1.81801 -0.00034 0.00152 -0.00636 -0.00484 1.81317 A1 1.90103 -0.00023 -0.00019 0.00021 0.00002 1.90106 A2 1.89613 -0.00017 -0.00047 0.00053 0.00006 1.89619 A3 1.94198 0.00015 0.00029 -0.00001 0.00028 1.94226 A4 1.88749 -0.00035 -0.00030 -0.00143 -0.00173 1.88576 A5 1.91612 0.00047 0.00043 0.00122 0.00165 1.91777 A6 1.92009 0.00010 0.00019 -0.00056 -0.00037 1.91972 A7 1.97704 -0.00011 0.00041 -0.00078 -0.00036 1.97667 A8 1.96153 -0.00073 0.00006 -0.00485 -0.00479 1.95674 A9 1.78399 0.00038 -0.00056 0.00234 0.00177 1.78576 A10 1.99070 0.00097 0.00045 0.00491 0.00537 1.99606 A11 1.85150 -0.00018 -0.00026 0.00125 0.00099 1.85249 A12 1.88039 -0.00039 -0.00031 -0.00294 -0.00325 1.87714 A13 1.87916 -0.00120 -0.00033 -0.00747 -0.00774 1.87142 A14 1.90297 -0.00074 -0.00003 0.00374 0.00362 1.90659 A15 2.02743 0.00369 0.00110 0.01336 0.01441 2.04184 A16 1.86993 0.00041 -0.00042 -0.00374 -0.00416 1.86578 A17 1.86588 -0.00123 -0.00024 -0.00858 -0.00877 1.85711 A18 1.91189 -0.00114 -0.00021 0.00096 0.00064 1.91253 A19 1.92185 -0.00061 -0.00011 -0.00870 -0.00888 1.91297 A20 1.94925 -0.00018 0.00049 -0.00201 -0.00159 1.94766 A21 1.97477 0.00163 0.00033 0.01299 0.01333 1.98810 A22 1.90842 -0.00015 -0.00037 -0.00872 -0.00915 1.89928 A23 1.74956 0.00017 -0.00063 0.00675 0.00615 1.75571 A24 1.94951 -0.00089 0.00014 -0.00059 -0.00048 1.94903 A25 1.92115 0.00027 0.00025 0.00008 0.00032 1.92148 A26 1.93394 0.00012 0.00040 -0.00091 -0.00051 1.93342 A27 1.92306 0.00047 0.00011 0.00292 0.00302 1.92608 A28 1.88916 -0.00035 -0.00023 -0.00235 -0.00259 1.88657 A29 1.89193 -0.00035 -0.00033 -0.00058 -0.00091 1.89102 A30 1.90374 -0.00019 -0.00022 0.00076 0.00054 1.90429 A31 1.91169 0.00053 0.00038 0.00175 0.00213 1.91382 A32 1.92412 0.00031 0.00034 0.00099 0.00133 1.92545 A33 1.92128 0.00008 0.00016 -0.00078 -0.00062 1.92066 A34 1.89362 -0.00026 -0.00024 0.00071 0.00046 1.89409 A35 1.90819 -0.00045 -0.00026 -0.00261 -0.00287 1.90532 A36 1.90463 -0.00023 -0.00039 -0.00008 -0.00047 1.90415 A37 1.96535 0.00449 0.00111 0.01241 0.01352 1.97887 A38 1.88186 0.00672 0.00086 0.02164 0.02249 1.90436 A39 1.74160 0.00448 0.00029 0.02474 0.02503 1.76663 D1 0.83870 -0.00021 -0.00027 -0.00968 -0.00996 0.82874 D2 3.12653 0.00039 0.00082 -0.00791 -0.00709 3.11944 D3 -1.14545 -0.00017 0.00018 -0.01213 -0.01196 -1.15741 D4 -1.26706 -0.00034 -0.00052 -0.01075 -0.01127 -1.27833 D5 1.02077 0.00027 0.00057 -0.00898 -0.00840 1.01237 D6 3.03197 -0.00029 -0.00007 -0.01320 -0.01327 3.01870 D7 2.94095 -0.00026 -0.00054 -0.00940 -0.00994 2.93101 D8 -1.05440 0.00035 0.00055 -0.00762 -0.00707 -1.06147 D9 0.95680 -0.00021 -0.00009 -0.01185 -0.01194 0.94486 D10 -1.19157 -0.00052 0.00117 -0.06252 -0.06135 -1.25292 D11 3.06850 0.00003 0.00185 -0.05605 -0.05417 3.01434 D12 0.89883 -0.00060 0.00132 -0.07050 -0.06921 0.82962 D13 2.81835 -0.00027 0.00025 -0.05939 -0.05914 2.75921 D14 0.79524 0.00028 0.00094 -0.05292 -0.05196 0.74328 D15 -1.37443 -0.00036 0.00041 -0.06738 -0.06700 -1.44143 D16 0.75149 -0.00022 0.00055 -0.05939 -0.05885 0.69265 D17 -1.27161 0.00032 0.00123 -0.05292 -0.05167 -1.32328 D18 2.84190 -0.00031 0.00070 -0.06738 -0.06671 2.77519 D19 -1.16576 0.00015 -0.00078 0.02094 0.02017 -1.14559 D20 3.03499 -0.00005 -0.00093 0.01837 0.01744 3.05243 D21 0.93287 -0.00001 -0.00077 0.01834 0.01758 0.95045 D22 1.11516 0.00021 0.00029 0.01980 0.02009 1.13525 D23 -0.96728 0.00001 0.00014 0.01723 0.01737 -0.94991 D24 -3.06940 0.00005 0.00031 0.01720 0.01750 -3.05189 D25 -3.11773 0.00030 0.00003 0.02230 0.02232 -3.09540 D26 1.08302 0.00010 -0.00012 0.01973 0.01960 1.10262 D27 -1.01910 0.00014 0.00004 0.01970 0.01974 -0.99936 D28 3.13968 0.00024 0.00070 -0.00777 -0.00706 3.13262 D29 1.06458 0.00026 0.00060 -0.00845 -0.00786 1.05672 D30 -1.07390 -0.00057 0.00038 -0.01336 -0.01299 -1.08688 D31 -0.95964 -0.00008 0.00134 0.01399 0.01538 -0.94426 D32 -3.08343 0.00065 0.00156 0.03246 0.03403 -3.04940 D33 0.98210 0.00067 0.00068 0.02428 0.02497 1.00706 D34 1.13793 -0.00018 0.00144 0.00653 0.00798 1.14591 D35 -0.98586 0.00055 0.00165 0.02500 0.02664 -0.95922 D36 3.07967 0.00057 0.00078 0.01682 0.01757 3.09724 D37 -3.12472 -0.00094 0.00071 -0.00201 -0.00128 -3.12600 D38 1.03468 -0.00021 0.00093 0.01646 0.01738 1.05205 D39 -1.18298 -0.00019 0.00006 0.00828 0.00831 -1.17467 D40 1.08639 -0.00083 -0.00015 -0.01135 -0.01148 1.07490 D41 -1.00267 -0.00065 -0.00028 -0.00788 -0.00815 -1.01082 D42 -3.11119 -0.00081 -0.00034 -0.01018 -0.01050 -3.12169 D43 -1.04514 0.00015 -0.00009 0.00701 0.00691 -1.03823 D44 -3.13419 0.00034 -0.00021 0.01047 0.01025 -3.12394 D45 1.04047 0.00018 -0.00027 0.00818 0.00790 1.04836 D46 -2.96553 0.00050 0.00080 0.00406 0.00485 -2.96068 D47 1.22860 0.00068 0.00067 0.00752 0.00819 1.23679 D48 -0.87992 0.00053 0.00062 0.00523 0.00584 -0.87409 D49 1.06777 0.00044 0.00139 0.02517 0.02654 1.09431 D50 3.11350 0.00052 0.00104 0.02438 0.02546 3.13896 D51 -1.14975 0.00009 0.00033 0.01773 0.01804 -1.13171 D52 1.96109 0.00009 0.00760 -0.02733 -0.01973 1.94136 Item Value Threshold Converged? Maximum Force 0.006718 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.208285 0.001800 NO RMS Displacement 0.058352 0.001200 NO Predicted change in Energy=-4.408621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.179510 -1.325857 1.993531 2 6 0 1.247521 -0.254209 1.811476 3 1 0 0.459574 0.248756 2.367591 4 1 0 2.204708 0.102169 2.186182 5 6 0 1.118821 0.062162 0.335140 6 6 0 -0.054405 -0.653968 -0.335916 7 1 0 0.210714 -1.709876 -0.409061 8 1 0 -0.165457 -0.284506 -1.353264 9 6 0 -1.399184 -0.596432 0.377819 10 1 0 -1.284964 -0.952160 1.403639 11 6 0 -2.440121 -1.449225 -0.322904 12 1 0 -2.129319 -2.492194 -0.324778 13 1 0 -2.566634 -1.132495 -1.356084 14 1 0 -3.396814 -1.377709 0.191401 15 6 0 1.179996 1.550530 0.063726 16 1 0 0.315232 2.037713 0.503468 17 1 0 1.175665 1.739453 -1.006289 18 1 0 2.086063 1.971842 0.496241 19 8 0 2.351761 -0.547255 -0.228348 20 8 0 2.454272 -0.406698 -1.511981 21 8 0 -1.873800 0.728550 0.610982 22 8 0 -2.085712 1.377024 -0.643977 23 1 0 -3.042378 1.449298 -0.657596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089128 0.000000 3 H 1.771337 1.087703 0.000000 4 H 1.768447 1.087942 1.760650 0.000000 5 C 2.163456 1.515329 2.144827 2.146417 0.000000 6 C 2.720349 2.542854 2.896210 3.469339 1.529581 7 H 2.618870 2.850389 3.407047 3.740963 2.125703 8 H 3.754248 3.465977 3.810485 4.277251 2.149478 9 C 3.129256 3.029444 2.851055 4.092219 2.603059 10 H 2.561495 2.658373 2.326976 3.728511 2.819348 11 C 4.299164 4.425193 4.304664 5.502433 3.922165 12 H 4.205145 4.579870 4.632929 5.640872 4.184572 13 H 5.029006 5.035136 4.993150 6.069411 4.227295 14 H 4.918648 5.045467 4.717300 6.127498 4.741819 15 C 3.463777 2.513219 2.742520 2.766333 1.514149 16 H 3.779004 2.798742 2.587694 3.185589 2.139367 17 H 4.288947 3.452485 3.757397 3.732493 2.148481 18 H 3.733435 2.718143 3.019345 2.523024 2.146715 19 O 2.630045 2.337970 3.309517 2.504662 1.486287 20 O 3.841677 3.539049 4.411295 3.741342 2.327040 21 O 3.931251 3.485634 2.959817 4.416768 3.078302 22 O 4.992363 4.449788 4.101343 5.295541 3.599523 23 H 5.705637 5.234642 4.780871 6.118311 4.497249 6 7 8 9 10 6 C 0.000000 7 H 1.091137 0.000000 8 H 1.088040 1.750629 0.000000 9 C 1.523534 2.109671 2.148494 0.000000 10 H 2.151568 2.469224 3.049520 1.091740 0.000000 11 C 2.514804 2.665012 2.755414 1.517175 2.135980 12 H 2.772087 2.468781 3.128646 2.149571 2.464156 13 H 2.753366 2.990632 2.546516 2.157944 3.048158 14 H 3.460283 3.672213 3.744696 2.153061 2.471947 15 C 2.557982 3.434135 2.680571 3.370500 3.759635 16 H 2.843650 3.858505 3.011846 3.145430 3.508601 17 H 2.773254 3.631210 2.452633 3.741919 4.371182 18 H 3.488404 4.229841 3.685256 4.330935 4.553788 19 O 2.410932 2.443037 2.769631 3.799927 4.006632 20 O 2.781678 2.819265 2.627375 4.296099 4.772867 21 O 2.473493 3.366246 2.793382 1.426605 1.949313 22 O 2.888951 3.854571 2.636504 2.325923 3.202972 23 H 3.668131 4.541449 3.430263 2.820847 3.619971 11 12 13 14 15 11 C 0.000000 12 H 1.088295 0.000000 13 H 1.088019 1.761709 0.000000 14 H 1.088525 1.764954 1.773144 0.000000 15 C 4.717336 5.238905 4.822004 5.434894 0.000000 16 H 4.520354 5.213625 4.670471 5.053887 1.085604 17 H 4.869147 5.412413 4.730248 5.662042 1.086575 18 H 5.732455 6.194444 5.891995 6.432290 1.088820 19 O 4.876948 4.885915 5.079853 5.823397 2.420546 20 O 5.143524 5.173785 5.075488 6.170865 2.817335 21 O 2.436301 3.363648 2.795148 2.632858 3.209488 22 O 2.866423 3.882608 2.652559 3.163131 3.346013 23 H 2.979290 4.059532 2.716592 2.972942 4.284740 16 17 18 19 20 16 H 0.000000 17 H 1.763142 0.000000 18 H 1.772071 1.772125 0.000000 19 O 3.371211 2.686528 2.634667 0.000000 20 O 3.822652 2.548828 3.134643 1.295368 0.000000 21 O 2.552906 3.596767 4.152043 4.493053 4.952572 22 O 2.741837 3.301394 4.365503 4.854562 4.954448 23 H 3.601089 4.242365 5.282546 5.767773 5.864115 21 22 23 21 O 0.000000 22 O 1.428407 0.000000 23 H 1.869315 0.959488 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 1.168953 -0.959963 2.180600 2 6 0 1.231698 0.066759 1.822685 3 1 0 0.433953 0.648690 2.278819 4 1 0 2.182028 0.489042 2.142320 5 6 0 1.117868 0.130909 0.313000 6 6 0 -0.042593 -0.697445 -0.240876 7 1 0 0.230598 -1.748387 -0.133781 8 1 0 -0.144435 -0.504119 -1.306748 9 6 0 -1.395879 -0.533177 0.439411 10 1 0 -1.291061 -0.711521 1.511373 11 6 0 -2.422782 -1.500074 -0.119517 12 1 0 -2.104824 -2.525955 0.056146 13 1 0 -2.539540 -1.361516 -1.192343 14 1 0 -3.385813 -1.351966 0.365787 15 6 0 1.171947 1.553491 -0.202736 16 1 0 0.298842 2.099751 0.140519 17 1 0 1.178663 1.560952 -1.289264 18 1 0 2.070050 2.049004 0.162514 19 8 0 2.361383 -0.553334 -0.128058 20 8 0 2.477727 -0.628316 -1.416010 21 8 0 -1.882242 0.807956 0.442956 22 8 0 -2.084111 1.235790 -0.904840 23 1 0 -3.041029 1.296447 -0.940130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9819362 0.8158460 0.7861133 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 606.9451669207 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 = 606.9287718172 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997876 0.064983 0.001467 -0.004225 Ang= 7.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -537.185196150 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000120098 -0.000727322 0.000341985 2 6 -0.000165559 0.000212192 0.000474532 3 1 -0.000552883 0.000232443 0.000307105 4 1 0.000747646 0.000086671 0.000295898 5 6 0.001070837 -0.001212027 -0.000009949 6 6 -0.000714192 0.000356375 -0.000147504 7 1 0.000170974 -0.000662568 -0.000229569 8 1 -0.000263432 0.000190973 -0.000845343 9 6 -0.000341385 0.000243990 0.000459157 10 1 -0.000088198 0.000236926 0.000634941 11 6 -0.000044892 -0.000215517 -0.000423322 12 1 0.000029290 -0.000801816 -0.000105276 13 1 -0.000287017 0.000045286 -0.000892633 14 1 -0.000682435 0.000037751 0.000309362 15 6 -0.000682024 -0.000167605 -0.000481849 16 1 -0.001389125 0.000582072 0.000481798 17 1 0.000115920 0.000332577 -0.000815412 18 1 0.000471755 0.000506388 0.000294939 19 8 0.000249629 -0.000037418 0.001758946 20 8 0.000200234 0.000222819 -0.001960340 21 8 0.001235451 0.001117622 0.000094835 22 8 0.003110096 -0.000529584 0.000537572 23 1 -0.002310788 -0.000050229 -0.000079873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110096 RMS 0.000760521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816817 RMS 0.000775655 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= -1.42D-04 DEPred=-4.41D-04 R= 3.23D-01 Trust test= 3.23D-01 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00262 0.00341 0.00379 0.00409 Eigenvalues --- 0.00439 0.00474 0.01215 0.03222 0.03421 Eigenvalues --- 0.03988 0.04708 0.04832 0.05572 0.05588 Eigenvalues --- 0.05688 0.05709 0.05757 0.05782 0.06239 Eigenvalues --- 0.07101 0.07534 0.08969 0.12684 0.14309 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16086 0.16524 Eigenvalues --- 0.17028 0.18585 0.20593 0.21972 0.24909 Eigenvalues --- 0.26144 0.28265 0.29119 0.29592 0.29769 Eigenvalues --- 0.30429 0.32600 0.33903 0.33947 0.34122 Eigenvalues --- 0.34130 0.34142 0.34196 0.34254 0.34281 Eigenvalues --- 0.34324 0.34413 0.34470 0.36366 0.36631 Eigenvalues --- 0.41458 0.53585 0.58910 RFO step: Lambda=-2.62354623D-04 EMin= 2.52880525D-03 Quartic linear search produced a step of -0.40458. Iteration 1 RMS(Cart)= 0.04906283 RMS(Int)= 0.00058289 Iteration 2 RMS(Cart)= 0.00120690 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 0.00077 0.00082 -0.00013 0.00069 2.05884 R2 2.05546 0.00067 0.00103 -0.00068 0.00035 2.05581 R3 2.05591 0.00079 0.00089 -0.00023 0.00066 2.05658 R4 2.86356 0.00144 -0.00032 0.00343 0.00311 2.86667 R5 2.89049 0.00046 -0.00234 0.00525 0.00291 2.89340 R6 2.86133 0.00126 -0.00044 0.00330 0.00287 2.86419 R7 2.80868 0.00037 0.00366 -0.00565 -0.00199 2.80668 R8 2.06195 0.00070 0.00090 -0.00037 0.00052 2.06247 R9 2.05610 0.00088 0.00104 -0.00036 0.00068 2.05678 R10 2.87906 -0.00030 -0.00138 0.00204 0.00066 2.87972 R11 2.06309 0.00051 0.00095 -0.00079 0.00016 2.06325 R12 2.86704 0.00172 -0.00004 0.00349 0.00344 2.87049 R13 2.69589 -0.00009 0.00084 -0.00148 -0.00063 2.69526 R14 2.05658 0.00078 0.00109 -0.00060 0.00050 2.05707 R15 2.05606 0.00089 0.00078 0.00014 0.00092 2.05698 R16 2.05701 0.00075 0.00074 -0.00001 0.00073 2.05774 R17 2.05149 0.00156 0.00146 0.00001 0.00147 2.05296 R18 2.05333 0.00086 0.00092 -0.00017 0.00075 2.05408 R19 2.05757 0.00071 0.00084 -0.00026 0.00058 2.05815 R20 2.44789 0.00198 0.00487 -0.00669 -0.00182 2.44607 R21 2.69930 -0.00078 0.00679 -0.01301 -0.00622 2.69307 R22 1.81317 0.00230 0.00196 -0.00090 0.00106 1.81423 A1 1.90106 -0.00010 -0.00001 -0.00024 -0.00025 1.90081 A2 1.89619 -0.00024 -0.00003 -0.00118 -0.00121 1.89498 A3 1.94226 0.00030 -0.00011 0.00118 0.00106 1.94333 A4 1.88576 0.00006 0.00070 -0.00083 -0.00013 1.88563 A5 1.91777 -0.00007 -0.00067 0.00115 0.00048 1.91825 A6 1.91972 0.00004 0.00015 -0.00015 -0.00001 1.91972 A7 1.97667 0.00074 0.00015 0.00084 0.00095 1.97763 A8 1.95674 0.00050 0.00194 -0.00402 -0.00210 1.95464 A9 1.78576 -0.00047 -0.00072 0.00352 0.00280 1.78856 A10 1.99606 -0.00180 -0.00217 -0.00494 -0.00712 1.98894 A11 1.85249 0.00073 -0.00040 0.00574 0.00534 1.85783 A12 1.87714 0.00047 0.00132 0.00062 0.00195 1.87909 A13 1.87142 0.00113 0.00313 0.00246 0.00557 1.87699 A14 1.90659 0.00072 -0.00147 -0.00064 -0.00209 1.90450 A15 2.04184 -0.00282 -0.00583 0.00256 -0.00328 2.03857 A16 1.86578 -0.00047 0.00168 -0.00203 -0.00034 1.86544 A17 1.85711 0.00114 0.00355 0.00156 0.00510 1.86221 A18 1.91253 0.00047 -0.00026 -0.00408 -0.00431 1.90822 A19 1.91297 0.00063 0.00359 -0.00232 0.00130 1.91427 A20 1.94766 0.00050 0.00064 0.00033 0.00100 1.94866 A21 1.98810 -0.00239 -0.00539 -0.00041 -0.00581 1.98229 A22 1.89928 -0.00031 0.00370 -0.00300 0.00072 1.89999 A23 1.75571 -0.00005 -0.00249 0.00197 -0.00054 1.75517 A24 1.94903 0.00161 0.00019 0.00321 0.00342 1.95245 A25 1.92148 0.00026 -0.00013 0.00121 0.00108 1.92256 A26 1.93342 0.00036 0.00021 0.00101 0.00121 1.93464 A27 1.92608 -0.00006 -0.00122 0.00184 0.00062 1.92670 A28 1.88657 -0.00027 0.00105 -0.00258 -0.00153 1.88504 A29 1.89102 -0.00013 0.00037 -0.00131 -0.00094 1.89008 A30 1.90429 -0.00017 -0.00022 -0.00033 -0.00055 1.90374 A31 1.91382 -0.00026 -0.00086 0.00045 -0.00041 1.91341 A32 1.92545 0.00024 -0.00054 0.00181 0.00127 1.92673 A33 1.92066 0.00035 0.00025 0.00101 0.00126 1.92192 A34 1.89409 -0.00007 -0.00019 -0.00036 -0.00054 1.89355 A35 1.90532 -0.00004 0.00116 -0.00217 -0.00101 1.90431 A36 1.90415 -0.00023 0.00019 -0.00081 -0.00062 1.90353 A37 1.97887 0.00008 -0.00547 0.01002 0.00455 1.98343 A38 1.90436 -0.00138 -0.00910 0.01316 0.00405 1.90841 A39 1.76663 -0.00011 -0.01013 0.01763 0.00750 1.77413 D1 0.82874 0.00083 0.00403 0.00385 0.00789 0.83663 D2 3.11944 -0.00059 0.00287 -0.00614 -0.00328 3.11616 D3 -1.15741 -0.00008 0.00484 -0.00522 -0.00038 -1.15779 D4 -1.27833 0.00080 0.00456 0.00262 0.00719 -1.27115 D5 1.01237 -0.00062 0.00340 -0.00737 -0.00398 1.00839 D6 3.01870 -0.00010 0.00537 -0.00645 -0.00108 3.01762 D7 2.93101 0.00075 0.00402 0.00303 0.00706 2.93807 D8 -1.06147 -0.00067 0.00286 -0.00696 -0.00410 -1.06558 D9 0.94486 -0.00016 0.00483 -0.00604 -0.00120 0.94366 D10 -1.25292 0.00004 0.02482 0.02113 0.04595 -1.20697 D11 3.01434 -0.00037 0.02192 0.02253 0.04444 3.05877 D12 0.82962 0.00057 0.02800 0.02666 0.05467 0.88429 D13 2.75921 0.00030 0.02393 0.03082 0.05473 2.81394 D14 0.74328 -0.00011 0.02102 0.03221 0.05322 0.79650 D15 -1.44143 0.00083 0.02711 0.03634 0.06345 -1.37798 D16 0.69265 0.00026 0.02381 0.02903 0.05284 0.74549 D17 -1.32328 -0.00015 0.02090 0.03043 0.05133 -1.27195 D18 2.77519 0.00079 0.02699 0.03456 0.06156 2.83675 D19 -1.14559 -0.00010 -0.00816 0.00260 -0.00557 -1.15116 D20 3.05243 0.00000 -0.00706 0.00164 -0.00543 3.04700 D21 0.95045 -0.00009 -0.00711 0.00083 -0.00629 0.94416 D22 1.13525 -0.00022 -0.00813 -0.00457 -0.01269 1.12256 D23 -0.94991 -0.00012 -0.00703 -0.00553 -0.01255 -0.96246 D24 -3.05189 -0.00022 -0.00708 -0.00634 -0.01341 -3.06530 D25 -3.09540 -0.00007 -0.00903 0.00008 -0.00895 -3.10435 D26 1.10262 0.00004 -0.00793 -0.00088 -0.00881 1.09381 D27 -0.99936 -0.00006 -0.00798 -0.00168 -0.00966 -1.00903 D28 3.13262 0.00015 0.00286 0.00313 0.00599 3.13860 D29 1.05672 -0.00077 0.00318 -0.00176 0.00143 1.05815 D30 -1.08688 0.00069 0.00525 0.00052 0.00577 -1.08111 D31 -0.94426 -0.00029 -0.00622 -0.04582 -0.05205 -0.99631 D32 -3.04940 -0.00066 -0.01377 -0.04070 -0.05447 -3.10387 D33 1.00706 -0.00130 -0.01010 -0.04507 -0.05516 0.95190 D34 1.14591 0.00025 -0.00323 -0.03986 -0.04309 1.10282 D35 -0.95922 -0.00011 -0.01078 -0.03475 -0.04551 -1.00474 D36 3.09724 -0.00075 -0.00711 -0.03911 -0.04620 3.05103 D37 -3.12600 0.00054 0.00052 -0.04341 -0.04291 3.11428 D38 1.05205 0.00018 -0.00703 -0.03830 -0.04533 1.00672 D39 -1.17467 -0.00047 -0.00336 -0.04266 -0.04602 -1.22070 D40 1.07490 0.00084 0.00465 -0.00071 0.00393 1.07883 D41 -1.01082 0.00079 0.00330 0.00107 0.00436 -1.00645 D42 -3.12169 0.00081 0.00425 -0.00040 0.00384 -3.11785 D43 -1.03823 -0.00006 -0.00280 0.00398 0.00119 -1.03704 D44 -3.12394 -0.00012 -0.00415 0.00577 0.00163 -3.12232 D45 1.04836 -0.00010 -0.00319 0.00429 0.00110 1.04947 D46 -2.96068 -0.00066 -0.00196 0.00165 -0.00031 -2.96099 D47 1.23679 -0.00071 -0.00331 0.00344 0.00013 1.23692 D48 -0.87409 -0.00069 -0.00236 0.00196 -0.00039 -0.87448 D49 1.09431 -0.00035 -0.01074 -0.00608 -0.01682 1.07749 D50 3.13896 -0.00068 -0.01030 -0.00782 -0.01814 3.12083 D51 -1.13171 -0.00042 -0.00730 -0.00896 -0.01625 -1.14796 D52 1.94136 -0.00039 0.00798 -0.05083 -0.04285 1.89851 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.177323 0.001800 NO RMS Displacement 0.049171 0.001200 NO Predicted change in Energy=-2.074429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.246685 -1.330886 1.998519 2 6 0 1.276613 -0.257658 1.813370 3 1 0 0.480768 0.220262 2.380574 4 1 0 2.227311 0.130013 2.174293 5 6 0 1.116859 0.052620 0.337083 6 6 0 -0.048982 -0.694491 -0.316347 7 1 0 0.216791 -1.752458 -0.351767 8 1 0 -0.153798 -0.360256 -1.346842 9 6 0 -1.400132 -0.605659 0.382739 10 1 0 -1.307405 -0.965981 1.409214 11 6 0 -2.456770 -1.429221 -0.333231 12 1 0 -2.176075 -2.480965 -0.333433 13 1 0 -2.562024 -1.108882 -1.368196 14 1 0 -3.418112 -1.332128 0.168882 15 6 0 1.120892 1.543996 0.066853 16 1 0 0.241364 1.998358 0.514297 17 1 0 1.101210 1.735134 -1.003000 18 1 0 2.013553 1.999553 0.493254 19 8 0 2.359450 -0.514448 -0.246282 20 8 0 2.444686 -0.367169 -1.529455 21 8 0 -1.836038 0.732573 0.613745 22 8 0 -1.993255 1.400114 -0.635503 23 1 0 -2.948542 1.472490 -0.697768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089493 0.000000 3 H 1.771625 1.087887 0.000000 4 H 1.768262 1.088293 1.760997 0.000000 5 C 2.165943 1.516975 2.146758 2.148123 0.000000 6 C 2.728069 2.546315 2.896687 3.473414 1.531121 7 H 2.600433 2.836454 3.380384 3.737228 2.131419 8 H 3.754319 3.470380 3.825350 4.278835 2.149567 9 C 3.184705 3.054959 2.865533 4.112083 2.602050 10 H 2.646472 2.709652 2.355478 3.778990 2.839731 11 C 4.377478 4.463027 4.326045 5.537103 3.926322 12 H 4.298368 4.633887 4.660609 5.700500 4.208570 13 H 5.088253 5.057873 5.007842 6.084556 4.217967 14 H 5.010779 5.089133 4.743708 6.166874 4.744659 15 C 3.465848 2.514065 2.741411 2.768539 1.515666 16 H 3.781197 2.801596 2.588809 3.192223 2.140980 17 H 4.293106 3.454551 3.758771 3.733591 2.151028 18 H 3.734398 2.716760 3.012853 2.523244 2.149185 19 O 2.635137 2.341077 3.312042 2.508381 1.485231 20 O 3.848448 3.542720 4.414791 3.743286 2.328801 21 O 3.959627 3.479691 2.958333 4.394222 3.042775 22 O 4.989353 4.408766 4.075483 5.226977 3.526255 23 H 5.720911 5.210678 4.775399 6.069633 4.428820 6 7 8 9 10 6 C 0.000000 7 H 1.091414 0.000000 8 H 1.088402 1.750924 0.000000 9 C 1.523883 2.114022 2.145932 0.000000 10 H 2.152882 2.458206 3.048534 1.091825 0.000000 11 C 2.517451 2.693094 2.733821 1.518997 2.138165 12 H 2.777824 2.501373 3.100647 2.152153 2.467101 13 H 2.755628 3.028057 2.521993 2.160786 3.050983 14 H 3.463101 3.695981 3.727963 2.155397 2.475393 15 C 2.554656 3.443726 2.692497 3.328117 3.741463 16 H 2.832967 3.849583 3.030354 3.081026 3.462205 17 H 2.774438 3.656446 2.466562 3.695443 4.349278 18 H 3.488176 4.244997 3.694869 4.295648 4.545562 19 O 2.416168 2.476850 2.747985 3.812931 4.048503 20 O 2.792338 2.875673 2.604902 4.300697 4.803389 21 O 2.468837 3.364774 2.805015 1.426269 1.948669 22 O 2.875661 3.860507 2.643579 2.326314 3.201509 23 H 3.639882 4.532035 3.404534 2.807806 3.616469 11 12 13 14 15 11 C 0.000000 12 H 1.088557 0.000000 13 H 1.088507 1.761336 0.000000 14 H 1.088909 1.764881 1.773509 0.000000 15 C 4.669021 5.218288 4.760357 5.374482 0.000000 16 H 4.443706 5.160135 4.588867 4.960163 1.086380 17 H 4.808425 5.381859 4.651996 5.586204 1.086971 18 H 5.694151 6.189623 5.836374 6.380306 1.089125 19 O 4.903096 4.944267 5.082612 5.849888 2.422657 20 O 5.155888 5.220157 5.063921 6.179636 2.820138 21 O 2.440375 3.367433 2.801090 2.638912 3.114632 22 O 2.882941 3.897107 2.674957 3.184714 3.195609 23 H 2.965578 4.044658 2.694875 2.972787 4.141263 16 17 18 19 20 16 H 0.000000 17 H 1.763749 0.000000 18 H 1.772314 1.772305 0.000000 19 O 3.373271 2.686337 2.643247 0.000000 20 O 3.824561 2.549855 3.143024 1.294406 0.000000 21 O 2.434686 3.499488 4.054516 4.460586 4.911959 22 O 2.583303 3.134167 4.205702 4.771067 4.859811 23 H 3.452700 4.069722 5.130177 5.685644 5.758729 21 22 23 21 O 0.000000 22 O 1.425114 0.000000 23 H 1.872221 0.960047 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 1.218284 -1.029751 2.166067 2 6 0 1.248671 0.006348 1.830555 3 1 0 0.444705 0.557178 2.314003 4 1 0 2.193927 0.444836 2.144563 5 6 0 1.107450 0.102987 0.323262 6 6 0 -0.048504 -0.733655 -0.231835 7 1 0 0.219607 -1.784940 -0.113097 8 1 0 -0.140595 -0.549718 -1.300622 9 6 0 -1.408733 -0.551215 0.430519 10 1 0 -1.328630 -0.761588 1.498886 11 6 0 -2.454547 -1.472028 -0.174235 12 1 0 -2.171981 -2.512093 -0.021337 13 1 0 -2.546994 -1.302483 -1.245475 14 1 0 -3.422471 -1.308008 0.296875 15 6 0 1.112292 1.540793 -0.156253 16 1 0 0.226239 2.050973 0.210962 17 1 0 1.106092 1.577799 -1.242577 18 1 0 1.998547 2.055576 0.212180 19 8 0 2.358494 -0.536765 -0.157903 20 8 0 2.460040 -0.573123 -1.447808 21 8 0 -1.849994 0.804681 0.463371 22 8 0 -1.992255 1.287241 -0.869988 23 1 0 -2.946787 1.346571 -0.953884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9738724 0.8260468 0.7973073 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 608.3232326139 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 = 608.3067804782 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.015318 0.000079 0.002742 Ang= -1.78 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) = -537.185322396 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029248 -0.000538040 0.000148673 2 6 -0.000143786 -0.000262505 -0.000249280 3 1 -0.000557859 0.000200731 0.000095614 4 1 0.000524545 0.000137140 0.000162601 5 6 -0.000361236 0.000192642 -0.000105990 6 6 0.000299998 0.000229247 -0.000331306 7 1 0.000177233 -0.000630613 -0.000061427 8 1 0.000219690 0.000383262 -0.000641188 9 6 0.000254527 -0.000105765 0.000097892 10 1 0.000030270 0.000241050 0.000695540 11 6 0.000192457 0.000369270 -0.000068685 12 1 0.000179740 -0.000587814 -0.000067325 13 1 -0.000137443 0.000155224 -0.000664144 14 1 -0.000414919 0.000062602 0.000304791 15 6 -0.000138438 0.000270265 -0.000084556 16 1 -0.000063895 0.000283001 0.000125804 17 1 -0.000013666 0.000160391 -0.000504745 18 1 0.000570561 0.000159581 0.000159057 19 8 0.000204670 -0.000960978 0.003075125 20 8 -0.000269574 0.000483702 -0.002690653 21 8 -0.000760949 0.000260220 0.001514488 22 8 0.002115848 -0.000313413 -0.001208710 23 1 -0.001937023 -0.000189201 0.000298424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075125 RMS 0.000724670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704158 RMS 0.000510159 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-04 DEPred=-2.07D-04 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7933D-01 Trust test= 6.09D-01 RLast= 2.26D-01 DXMaxT set to 6.79D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00253 0.00261 0.00378 0.00401 0.00412 Eigenvalues --- 0.00439 0.00490 0.01285 0.03274 0.03771 Eigenvalues --- 0.04057 0.04699 0.04830 0.05566 0.05576 Eigenvalues --- 0.05681 0.05704 0.05754 0.05775 0.06282 Eigenvalues --- 0.07234 0.07561 0.08978 0.12678 0.15075 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16042 0.16166 0.16580 Eigenvalues --- 0.17024 0.19616 0.20659 0.24178 0.24853 Eigenvalues --- 0.25725 0.28025 0.29219 0.29600 0.30015 Eigenvalues --- 0.30262 0.32934 0.33902 0.33956 0.34121 Eigenvalues --- 0.34129 0.34142 0.34194 0.34252 0.34288 Eigenvalues --- 0.34321 0.34432 0.34691 0.35513 0.36553 Eigenvalues --- 0.41335 0.53567 0.60847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.45213674D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66123 0.33877 Iteration 1 RMS(Cart)= 0.02090154 RMS(Int)= 0.00013842 Iteration 2 RMS(Cart)= 0.00025258 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 0.00055 -0.00023 0.00162 0.00139 2.06023 R2 2.05581 0.00055 -0.00012 0.00150 0.00138 2.05719 R3 2.05658 0.00056 -0.00022 0.00164 0.00142 2.05799 R4 2.86667 0.00023 -0.00105 0.00227 0.00121 2.86788 R5 2.89340 -0.00005 -0.00099 0.00119 0.00020 2.89360 R6 2.86419 0.00091 -0.00097 0.00317 0.00219 2.86639 R7 2.80668 -0.00002 0.00068 0.00109 0.00177 2.80845 R8 2.06247 0.00066 -0.00018 0.00170 0.00153 2.06400 R9 2.05678 0.00070 -0.00023 0.00184 0.00161 2.05839 R10 2.87972 0.00083 -0.00022 0.00179 0.00156 2.88128 R11 2.06325 0.00058 -0.00005 0.00142 0.00137 2.06462 R12 2.87049 0.00036 -0.00117 0.00271 0.00155 2.87204 R13 2.69526 0.00005 0.00021 0.00068 0.00089 2.69615 R14 2.05707 0.00061 -0.00017 0.00172 0.00155 2.05863 R15 2.05698 0.00069 -0.00031 0.00188 0.00157 2.05855 R16 2.05774 0.00051 -0.00025 0.00158 0.00133 2.05907 R17 2.05296 0.00022 -0.00050 0.00171 0.00121 2.05417 R18 2.05408 0.00053 -0.00025 0.00162 0.00136 2.05544 R19 2.05815 0.00060 -0.00020 0.00164 0.00145 2.05959 R20 2.44607 0.00270 0.00062 0.00369 0.00431 2.45038 R21 2.69307 0.00054 0.00211 0.00128 0.00339 2.69646 R22 1.81423 0.00189 -0.00036 0.00337 0.00301 1.81724 A1 1.90081 0.00005 0.00009 -0.00026 -0.00017 1.90064 A2 1.89498 -0.00006 0.00041 -0.00084 -0.00043 1.89455 A3 1.94333 0.00012 -0.00036 0.00083 0.00047 1.94379 A4 1.88563 0.00017 0.00005 0.00070 0.00075 1.88638 A5 1.91825 -0.00031 -0.00016 -0.00078 -0.00094 1.91731 A6 1.91972 0.00004 0.00000 0.00034 0.00034 1.92006 A7 1.97763 -0.00053 -0.00032 -0.00073 -0.00105 1.97658 A8 1.95464 0.00008 0.00071 0.00093 0.00165 1.95629 A9 1.78856 0.00020 -0.00095 0.00042 -0.00053 1.78802 A10 1.98894 0.00064 0.00241 -0.00141 0.00100 1.98995 A11 1.85783 -0.00031 -0.00181 0.00011 -0.00170 1.85613 A12 1.87909 -0.00014 -0.00066 0.00097 0.00031 1.87940 A13 1.87699 -0.00019 -0.00189 0.00084 -0.00105 1.87594 A14 1.90450 -0.00010 0.00071 -0.00012 0.00060 1.90510 A15 2.03857 0.00010 0.00111 -0.00280 -0.00168 2.03689 A16 1.86544 0.00003 0.00011 0.00017 0.00028 1.86572 A17 1.86221 -0.00021 -0.00173 0.00104 -0.00069 1.86152 A18 1.90822 0.00035 0.00146 0.00110 0.00257 1.91079 A19 1.91427 -0.00008 -0.00044 0.00196 0.00152 1.91579 A20 1.94866 -0.00040 -0.00034 -0.00024 -0.00058 1.94808 A21 1.98229 0.00086 0.00197 -0.00240 -0.00043 1.98186 A22 1.89999 0.00039 -0.00024 0.00255 0.00231 1.90230 A23 1.75517 -0.00014 0.00018 -0.00146 -0.00127 1.75390 A24 1.95245 -0.00058 -0.00116 -0.00018 -0.00134 1.95111 A25 1.92256 0.00002 -0.00037 0.00059 0.00022 1.92278 A26 1.93464 0.00014 -0.00041 0.00120 0.00079 1.93542 A27 1.92670 -0.00013 -0.00021 -0.00047 -0.00068 1.92602 A28 1.88504 -0.00007 0.00052 -0.00061 -0.00009 1.88495 A29 1.89008 0.00004 0.00032 -0.00036 -0.00005 1.89003 A30 1.90374 0.00000 0.00019 -0.00038 -0.00020 1.90354 A31 1.91341 0.00031 0.00014 0.00073 0.00087 1.91427 A32 1.92673 0.00008 -0.00043 0.00076 0.00033 1.92705 A33 1.92192 -0.00021 -0.00043 -0.00005 -0.00048 1.92144 A34 1.89355 -0.00011 0.00018 -0.00034 -0.00015 1.89339 A35 1.90431 -0.00006 0.00034 -0.00035 -0.00001 1.90430 A36 1.90353 -0.00002 0.00021 -0.00077 -0.00056 1.90298 A37 1.98343 -0.00117 -0.00154 -0.00149 -0.00303 1.98039 A38 1.90841 -0.00216 -0.00137 -0.00487 -0.00624 1.90217 A39 1.77413 -0.00096 -0.00254 -0.00257 -0.00511 1.76902 D1 0.83663 -0.00033 -0.00267 0.00355 0.00088 0.83751 D2 3.11616 0.00016 0.00111 0.00174 0.00286 3.11902 D3 -1.15779 0.00015 0.00013 0.00351 0.00364 -1.15415 D4 -1.27115 -0.00027 -0.00243 0.00385 0.00142 -1.26973 D5 1.00839 0.00023 0.00135 0.00204 0.00339 1.01178 D6 3.01762 0.00021 0.00037 0.00381 0.00417 3.02179 D7 2.93807 -0.00031 -0.00239 0.00326 0.00087 2.93894 D8 -1.06558 0.00019 0.00139 0.00145 0.00284 -1.06273 D9 0.94366 0.00017 0.00041 0.00322 0.00362 0.94728 D10 -1.20697 0.00007 -0.01557 -0.00807 -0.02364 -1.23061 D11 3.05877 0.00018 -0.01505 -0.00866 -0.02372 3.03505 D12 0.88429 -0.00028 -0.01852 -0.00791 -0.02643 0.85786 D13 2.81394 -0.00014 -0.01854 -0.00741 -0.02595 2.78799 D14 0.79650 -0.00003 -0.01803 -0.00800 -0.02603 0.77047 D15 -1.37798 -0.00049 -0.02150 -0.00725 -0.02874 -1.40672 D16 0.74549 -0.00013 -0.01790 -0.00787 -0.02578 0.71971 D17 -1.27195 -0.00002 -0.01739 -0.00846 -0.02586 -1.29781 D18 2.83675 -0.00048 -0.02086 -0.00771 -0.02856 2.80819 D19 -1.15116 0.00019 0.00189 0.00204 0.00393 -1.14723 D20 3.04700 0.00008 0.00184 0.00153 0.00337 3.05037 D21 0.94416 0.00019 0.00213 0.00203 0.00416 0.94832 D22 1.12256 0.00009 0.00430 0.00057 0.00487 1.12743 D23 -0.96246 -0.00002 0.00425 0.00006 0.00431 -0.95815 D24 -3.06530 0.00009 0.00454 0.00057 0.00511 -3.06019 D25 -3.10435 -0.00001 0.00303 0.00052 0.00355 -3.10079 D26 1.09381 -0.00012 0.00298 0.00001 0.00300 1.09681 D27 -1.00903 -0.00001 0.00327 0.00051 0.00379 -1.00524 D28 3.13860 -0.00030 -0.00203 -0.00659 -0.00862 3.12998 D29 1.05815 0.00034 -0.00048 -0.00600 -0.00649 1.05166 D30 -1.08111 -0.00017 -0.00196 -0.00493 -0.00688 -1.08799 D31 -0.99631 0.00035 0.01763 0.00531 0.02294 -0.97337 D32 -3.10387 0.00018 0.01845 0.00093 0.01938 -3.08449 D33 0.95190 0.00060 0.01869 0.00339 0.02207 0.97397 D34 1.10282 0.00001 0.01460 0.00539 0.01999 1.12281 D35 -1.00474 -0.00016 0.01542 0.00101 0.01643 -0.98831 D36 3.05103 0.00026 0.01565 0.00347 0.01912 3.07015 D37 3.11428 0.00011 0.01454 0.00669 0.02123 3.13551 D38 1.00672 -0.00006 0.01536 0.00231 0.01767 1.02439 D39 -1.22070 0.00036 0.01559 0.00477 0.02036 -1.20034 D40 1.07883 -0.00017 -0.00133 0.00058 -0.00075 1.07808 D41 -1.00645 -0.00018 -0.00148 0.00020 -0.00127 -1.00773 D42 -3.11785 -0.00018 -0.00130 0.00021 -0.00109 -3.11894 D43 -1.03704 -0.00006 -0.00040 -0.00344 -0.00384 -1.04088 D44 -3.12232 -0.00008 -0.00055 -0.00382 -0.00437 -3.12669 D45 1.04947 -0.00008 -0.00037 -0.00381 -0.00419 1.04528 D46 -2.96099 0.00019 0.00010 -0.00301 -0.00291 -2.96390 D47 1.23692 0.00017 -0.00004 -0.00340 -0.00344 1.23348 D48 -0.87448 0.00017 0.00013 -0.00339 -0.00326 -0.87774 D49 1.07749 0.00011 0.00570 0.00036 0.00606 1.08355 D50 3.12083 0.00030 0.00614 0.00077 0.00691 3.12774 D51 -1.14796 0.00044 0.00550 0.00285 0.00836 -1.13960 D52 1.89851 -0.00017 0.01452 -0.03844 -0.02392 1.87459 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.078950 0.001800 NO RMS Displacement 0.020927 0.001200 NO Predicted change in Energy=-7.540115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.220288 -1.330947 1.997730 2 6 0 1.262949 -0.257214 1.813679 3 1 0 0.466203 0.228554 2.374318 4 1 0 2.215178 0.120147 2.183646 5 6 0 1.118735 0.056738 0.335911 6 6 0 -0.050540 -0.677096 -0.326617 7 1 0 0.215274 -1.735011 -0.382348 8 1 0 -0.159850 -0.323710 -1.351135 9 6 0 -1.397591 -0.601753 0.383677 10 1 0 -1.294587 -0.961108 1.410281 11 6 0 -2.452885 -1.432525 -0.327669 12 1 0 -2.162716 -2.482527 -0.334282 13 1 0 -2.570154 -1.109180 -1.361281 14 1 0 -3.411351 -1.345824 0.183295 15 6 0 1.144353 1.548900 0.064692 16 1 0 0.269217 2.016701 0.508442 17 1 0 1.131990 1.740128 -1.005986 18 1 0 2.042446 1.992185 0.494562 19 8 0 2.358676 -0.527749 -0.238208 20 8 0 2.448219 -0.387645 -1.524189 21 8 0 -1.844098 0.732709 0.619127 22 8 0 -2.022820 1.390428 -0.634478 23 1 0 -2.981883 1.430712 -0.692168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090228 0.000000 3 H 1.772711 1.088619 0.000000 4 H 1.769193 1.089044 1.762674 0.000000 5 C 2.167400 1.517617 2.147190 2.149496 0.000000 6 C 2.728573 2.546060 2.895216 3.474261 1.531228 7 H 2.614975 2.846760 3.393783 3.745071 2.131315 8 H 3.759548 3.470566 3.817845 4.281641 2.150732 9 C 3.160724 3.040080 2.850577 4.100381 2.601498 10 H 2.608922 2.683130 2.333462 3.753086 2.830972 11 C 4.348562 4.446813 4.310567 5.523432 3.926157 12 H 4.267216 4.615294 4.647331 5.681534 4.202969 13 H 5.069475 5.049643 4.996368 6.080884 4.224657 14 H 4.974382 5.068758 4.723841 6.148845 4.744697 15 C 3.469282 2.516956 2.745464 2.770914 1.516827 16 H 3.785401 2.803897 2.591866 3.192176 2.143107 17 H 4.296697 3.457895 3.762258 3.737832 2.152827 18 H 3.738805 2.721669 3.021328 2.527325 2.150435 19 O 2.634477 2.341804 3.313418 2.511123 1.486166 20 O 3.847277 3.544466 4.416610 3.749694 2.329157 21 O 3.943309 3.472844 2.944887 4.393253 3.052135 22 O 4.985193 4.416388 4.074070 5.245576 3.548205 23 H 5.702679 5.210275 4.768419 6.082543 4.445202 6 7 8 9 10 6 C 0.000000 7 H 1.092221 0.000000 8 H 1.089251 1.752437 0.000000 9 C 1.524710 2.114805 2.149159 0.000000 10 H 2.155256 2.468223 3.052757 1.092548 0.000000 11 C 2.518320 2.685807 2.744989 1.519816 2.141111 12 H 2.778656 2.493176 3.115438 2.153647 2.472219 13 H 2.757840 3.018042 2.535080 2.162698 3.054595 14 H 3.464427 3.691047 3.737840 2.156159 2.476730 15 C 2.556551 3.441962 2.685551 3.344928 3.749557 16 H 2.838329 3.856392 3.019876 3.106464 3.482261 17 H 2.775408 3.647723 2.459148 3.716767 4.361571 18 H 3.489984 4.242584 3.690539 4.309834 4.549315 19 O 2.415459 2.464231 2.761017 3.808118 4.031333 20 O 2.785993 2.846970 2.614586 4.298378 4.790466 21 O 2.469581 3.366542 2.799044 1.426742 1.948564 22 O 2.873904 3.852403 2.631070 2.323002 3.200169 23 H 3.628947 4.509945 3.387640 2.792550 3.603895 11 12 13 14 15 11 C 0.000000 12 H 1.089379 0.000000 13 H 1.089338 1.762616 0.000000 14 H 1.089614 1.766089 1.774634 0.000000 15 C 4.688599 5.229560 4.785013 5.398883 0.000000 16 H 4.472815 5.183390 4.618335 4.995886 1.087021 17 H 4.834994 5.397879 4.685153 5.619559 1.087692 18 H 5.710753 6.196243 5.859923 6.401804 1.089890 19 O 4.896707 4.926802 5.088489 5.842955 2.424624 20 O 5.152111 5.202416 5.072595 6.178039 2.823972 21 O 2.440344 3.368716 2.800308 2.639418 3.147127 22 O 2.871960 3.887091 2.660049 3.175508 3.247297 23 H 2.934420 4.014045 2.658624 2.942793 4.196741 16 17 18 19 20 16 H 0.000000 17 H 1.764756 0.000000 18 H 1.773453 1.773163 0.000000 19 O 3.376026 2.690261 2.643297 0.000000 20 O 3.828906 2.555075 3.146999 1.296686 0.000000 21 O 2.475275 3.537371 4.087422 4.470692 4.926762 22 O 2.636649 3.195800 4.261834 4.799369 4.893191 23 H 3.514897 4.137412 5.193021 5.706420 5.786596 21 22 23 21 O 0.000000 22 O 1.426907 0.000000 23 H 1.871164 0.961641 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 1.195134 -0.982270 2.183972 2 6 0 1.236324 0.047710 1.828947 3 1 0 0.430260 0.613203 2.293242 4 1 0 2.182048 0.485561 2.145029 5 6 0 1.111006 0.117334 0.318116 6 6 0 -0.046460 -0.720928 -0.231655 7 1 0 0.223988 -1.772332 -0.111844 8 1 0 -0.143169 -0.538780 -1.301206 9 6 0 -1.403289 -0.539409 0.439766 10 1 0 -1.312891 -0.727146 1.512260 11 6 0 -2.445765 -1.480568 -0.141011 12 1 0 -2.151659 -2.516067 0.026295 13 1 0 -2.550198 -1.329584 -1.214769 14 1 0 -3.411386 -1.317856 0.336858 15 6 0 1.134792 1.545994 -0.190929 16 1 0 0.251998 2.074370 0.159939 17 1 0 1.136245 1.561218 -1.278514 18 1 0 2.025330 2.058284 0.172885 19 8 0 2.360768 -0.545169 -0.137818 20 8 0 2.467225 -0.614668 -1.428257 21 8 0 -1.857870 0.812937 0.450167 22 8 0 -2.022001 1.257888 -0.895620 23 1 0 -2.980336 1.282695 -0.971330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766367 0.8227265 0.7937408 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 607.7251904231 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 = 607.7087346175 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.011034 0.000364 -0.000713 Ang= 1.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185390985 A.U. after 15 cycles NFock= 15 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 0.000025810 -0.000057815 -0.000028899 2 6 0.000032200 0.000076612 -0.000055597 3 1 -0.000060686 0.000039042 -0.000055163 4 1 0.000077876 -0.000003769 0.000000848 5 6 0.000153051 -0.000244451 -0.000089890 6 6 -0.000111421 -0.000036781 -0.000194907 7 1 0.000032664 -0.000051536 -0.000012805 8 1 -0.000019908 0.000023937 -0.000000034 9 6 0.000242618 -0.000197371 0.000224847 10 1 -0.000007473 -0.000072614 -0.000003030 11 6 0.000089929 0.000110538 0.000093177 12 1 0.000013806 -0.000034311 -0.000031581 13 1 0.000038469 -0.000048473 -0.000106669 14 1 -0.000075977 -0.000011587 0.000074909 15 6 -0.000085980 -0.000064777 -0.000045910 16 1 -0.000123877 -0.000001217 0.000059646 17 1 0.000031308 -0.000036243 -0.000086820 18 1 0.000066124 0.000027200 0.000025255 19 8 -0.000121178 -0.000018128 0.001023968 20 8 -0.000141627 0.000215718 -0.000628710 21 8 0.000035709 0.000223312 -0.000283214 22 8 0.000237416 -0.000008271 0.000215015 23 1 -0.000328854 0.000170984 -0.000094435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023968 RMS 0.000184262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636626 RMS 0.000146584 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= -6.86D-05 DEPred=-7.54D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.1425D+00 3.1657D-01 Trust test= 9.10D-01 RLast= 1.06D-01 DXMaxT set to 6.79D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00246 0.00265 0.00378 0.00402 0.00411 Eigenvalues --- 0.00480 0.00581 0.01282 0.03301 0.03791 Eigenvalues --- 0.04093 0.04713 0.04812 0.05566 0.05574 Eigenvalues --- 0.05681 0.05701 0.05752 0.05771 0.06294 Eigenvalues --- 0.07293 0.07574 0.08955 0.12670 0.15210 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16107 0.16192 0.16570 Eigenvalues --- 0.17021 0.19654 0.20637 0.24404 0.25146 Eigenvalues --- 0.26067 0.28315 0.29541 0.29646 0.30198 Eigenvalues --- 0.30896 0.32442 0.33899 0.33969 0.34116 Eigenvalues --- 0.34126 0.34143 0.34203 0.34256 0.34276 Eigenvalues --- 0.34326 0.34436 0.34830 0.35371 0.37369 Eigenvalues --- 0.42409 0.51734 0.58589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.84467061D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89882 0.08972 0.01146 Iteration 1 RMS(Cart)= 0.00595253 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00007345 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00005 -0.00015 0.00050 0.00035 2.06059 R2 2.05719 0.00003 -0.00014 0.00044 0.00030 2.05749 R3 2.05799 0.00007 -0.00015 0.00054 0.00039 2.05839 R4 2.86788 -0.00014 -0.00016 -0.00007 -0.00023 2.86765 R5 2.89360 -0.00009 -0.00005 -0.00019 -0.00024 2.89336 R6 2.86639 -0.00007 -0.00025 0.00048 0.00023 2.86661 R7 2.80845 -0.00045 -0.00016 -0.00105 -0.00121 2.80724 R8 2.06400 0.00006 -0.00016 0.00056 0.00040 2.06440 R9 2.05839 0.00001 -0.00017 0.00046 0.00029 2.05868 R10 2.88128 -0.00017 -0.00017 0.00002 -0.00015 2.88114 R11 2.06462 0.00002 -0.00014 0.00041 0.00027 2.06489 R12 2.87204 -0.00007 -0.00020 0.00023 0.00003 2.87207 R13 2.69615 0.00035 -0.00008 0.00090 0.00082 2.69697 R14 2.05863 0.00004 -0.00016 0.00049 0.00033 2.05896 R15 2.05855 0.00008 -0.00017 0.00065 0.00048 2.05903 R16 2.05907 0.00010 -0.00014 0.00061 0.00047 2.05954 R17 2.05417 0.00012 -0.00014 0.00058 0.00044 2.05461 R18 2.05544 0.00008 -0.00015 0.00056 0.00041 2.05585 R19 2.05959 0.00008 -0.00015 0.00058 0.00043 2.06002 R20 2.45038 0.00064 -0.00042 0.00186 0.00145 2.45183 R21 2.69646 -0.00002 -0.00027 0.00040 0.00013 2.69659 R22 1.81724 0.00034 -0.00032 0.00136 0.00104 1.81828 A1 1.90064 0.00007 0.00002 0.00030 0.00032 1.90096 A2 1.89455 0.00001 0.00006 -0.00016 -0.00010 1.89445 A3 1.94379 -0.00003 -0.00006 -0.00008 -0.00014 1.94365 A4 1.88638 0.00006 -0.00007 0.00068 0.00060 1.88698 A5 1.91731 -0.00010 0.00009 -0.00084 -0.00075 1.91656 A6 1.92006 0.00000 -0.00003 0.00013 0.00010 1.92016 A7 1.97658 0.00009 0.00010 0.00006 0.00016 1.97674 A8 1.95629 0.00008 -0.00014 0.00047 0.00033 1.95662 A9 1.78802 -0.00008 0.00002 -0.00006 -0.00004 1.78799 A10 1.98995 -0.00021 -0.00002 -0.00095 -0.00097 1.98898 A11 1.85613 0.00012 0.00011 0.00058 0.00069 1.85682 A12 1.87940 0.00001 -0.00005 0.00000 -0.00005 1.87934 A13 1.87594 0.00017 0.00004 0.00067 0.00071 1.87665 A14 1.90510 0.00015 -0.00004 0.00013 0.00009 1.90520 A15 2.03689 -0.00055 0.00021 -0.00265 -0.00244 2.03444 A16 1.86572 -0.00007 -0.00002 0.00056 0.00053 1.86625 A17 1.86152 0.00020 0.00001 0.00095 0.00097 1.86249 A18 1.91079 0.00013 -0.00021 0.00061 0.00040 1.91118 A19 1.91579 0.00005 -0.00017 0.00057 0.00040 1.91619 A20 1.94808 0.00002 0.00005 -0.00028 -0.00023 1.94785 A21 1.98186 -0.00017 0.00011 -0.00076 -0.00065 1.98122 A22 1.90230 -0.00006 -0.00024 0.00040 0.00016 1.90246 A23 1.75390 0.00003 0.00014 0.00011 0.00025 1.75414 A24 1.95111 0.00013 0.00010 0.00007 0.00016 1.95127 A25 1.92278 0.00000 -0.00003 -0.00009 -0.00013 1.92265 A26 1.93542 0.00003 -0.00009 0.00044 0.00034 1.93577 A27 1.92602 -0.00001 0.00006 -0.00008 -0.00002 1.92600 A28 1.88495 -0.00005 0.00003 -0.00062 -0.00060 1.88435 A29 1.89003 0.00000 0.00002 -0.00008 -0.00006 1.88997 A30 1.90354 0.00003 0.00003 0.00042 0.00045 1.90399 A31 1.91427 -0.00007 -0.00008 -0.00001 -0.00010 1.91418 A32 1.92705 -0.00006 -0.00005 -0.00026 -0.00031 1.92674 A33 1.92144 0.00002 0.00003 -0.00008 -0.00004 1.92140 A34 1.89339 0.00006 0.00002 0.00029 0.00031 1.89370 A35 1.90430 0.00004 0.00001 0.00022 0.00023 1.90453 A36 1.90298 0.00002 0.00006 -0.00014 -0.00008 1.90290 A37 1.98039 -0.00057 0.00025 -0.00271 -0.00246 1.97794 A38 1.90217 0.00055 0.00058 0.00035 0.00094 1.90311 A39 1.76902 0.00025 0.00043 0.00031 0.00074 1.76977 D1 0.83751 0.00010 -0.00018 0.00145 0.00127 0.83878 D2 3.11902 -0.00005 -0.00025 0.00060 0.00035 3.11937 D3 -1.15415 -0.00004 -0.00036 0.00077 0.00041 -1.15374 D4 -1.26973 0.00010 -0.00023 0.00169 0.00146 -1.26827 D5 1.01178 -0.00004 -0.00030 0.00083 0.00054 1.01232 D6 3.02179 -0.00004 -0.00041 0.00101 0.00060 3.02239 D7 2.93894 0.00008 -0.00017 0.00129 0.00112 2.94006 D8 -1.06273 -0.00006 -0.00024 0.00044 0.00020 -1.06254 D9 0.94728 -0.00005 -0.00035 0.00061 0.00026 0.94754 D10 -1.23061 0.00003 0.00187 -0.00303 -0.00116 -1.23178 D11 3.03505 -0.00005 0.00189 -0.00411 -0.00222 3.03283 D12 0.85786 0.00006 0.00205 -0.00301 -0.00096 0.85690 D13 2.78799 0.00003 0.00200 -0.00289 -0.00089 2.78710 D14 0.77047 -0.00006 0.00202 -0.00397 -0.00194 0.76853 D15 -1.40672 0.00005 0.00218 -0.00286 -0.00068 -1.40740 D16 0.71971 0.00005 0.00200 -0.00273 -0.00073 0.71899 D17 -1.29781 -0.00003 0.00203 -0.00381 -0.00178 -1.29959 D18 2.80819 0.00008 0.00218 -0.00271 -0.00052 2.80767 D19 -1.14723 -0.00004 -0.00033 0.00008 -0.00025 -1.14748 D20 3.05037 -0.00003 -0.00028 -0.00010 -0.00038 3.04999 D21 0.94832 -0.00002 -0.00035 0.00030 -0.00005 0.94827 D22 1.12743 -0.00002 -0.00035 -0.00025 -0.00060 1.12684 D23 -0.95815 -0.00002 -0.00029 -0.00043 -0.00072 -0.95887 D24 -3.06019 -0.00001 -0.00036 -0.00003 -0.00040 -3.06059 D25 -3.10079 0.00001 -0.00026 -0.00009 -0.00034 -3.10114 D26 1.09681 0.00002 -0.00020 -0.00027 -0.00047 1.09634 D27 -1.00524 0.00003 -0.00027 0.00013 -0.00014 -1.00538 D28 3.12998 0.00005 0.00080 0.00730 0.00811 3.13809 D29 1.05166 -0.00007 0.00064 0.00702 0.00766 1.05932 D30 -1.08799 0.00011 0.00063 0.00781 0.00844 -1.07955 D31 -0.97337 -0.00006 -0.00172 0.00117 -0.00055 -0.97392 D32 -3.08449 -0.00003 -0.00134 0.00046 -0.00088 -3.08537 D33 0.97397 -0.00009 -0.00160 0.00123 -0.00037 0.97360 D34 1.12281 -0.00004 -0.00153 0.00106 -0.00047 1.12235 D35 -0.98831 -0.00002 -0.00114 0.00035 -0.00079 -0.98910 D36 3.07015 -0.00007 -0.00141 0.00113 -0.00028 3.06987 D37 3.13551 0.00004 -0.00166 0.00253 0.00087 3.13638 D38 1.02439 0.00007 -0.00127 0.00181 0.00055 1.02494 D39 -1.20034 0.00001 -0.00153 0.00259 0.00106 -1.19928 D40 1.07808 0.00004 0.00003 0.00085 0.00088 1.07897 D41 -1.00773 0.00008 0.00008 0.00141 0.00149 -1.00624 D42 -3.11894 0.00003 0.00007 0.00065 0.00071 -3.11823 D43 -1.04088 0.00001 0.00037 0.00004 0.00042 -1.04046 D44 -3.12669 0.00005 0.00042 0.00060 0.00103 -3.12566 D45 1.04528 0.00000 0.00041 -0.00016 0.00025 1.04553 D46 -2.96390 -0.00006 0.00030 -0.00035 -0.00005 -2.96395 D47 1.23348 -0.00002 0.00035 0.00021 0.00056 1.23404 D48 -0.87774 -0.00007 0.00033 -0.00055 -0.00022 -0.87796 D49 1.08355 -0.00003 -0.00042 -0.00001 -0.00043 1.08312 D50 3.12774 -0.00003 -0.00049 0.00040 -0.00009 3.12765 D51 -1.13960 -0.00003 -0.00066 0.00095 0.00029 -1.13932 D52 1.87459 0.00019 0.00291 0.02589 0.02880 1.90339 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.046029 0.001800 NO RMS Displacement 0.005964 0.001200 NO Predicted change in Energy=-7.071108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.219612 -1.330821 1.998672 2 6 0 1.260508 -0.257005 1.813600 3 1 0 0.461365 0.228059 2.371737 4 1 0 2.211610 0.122529 2.184851 5 6 0 1.118142 0.054979 0.335359 6 6 0 -0.049533 -0.680346 -0.328041 7 1 0 0.216953 -1.738322 -0.383595 8 1 0 -0.159055 -0.326592 -1.352575 9 6 0 -1.395818 -0.604092 0.383439 10 1 0 -1.292422 -0.962972 1.410321 11 6 0 -2.452022 -1.434493 -0.327027 12 1 0 -2.162597 -2.484887 -0.332861 13 1 0 -2.569129 -1.112409 -1.361319 14 1 0 -3.410451 -1.346688 0.184343 15 6 0 1.141734 1.546896 0.061941 16 1 0 0.264784 2.013882 0.503533 17 1 0 1.131115 1.736212 -1.009316 18 1 0 2.038592 1.992357 0.492710 19 8 0 2.359370 -0.528014 -0.235837 20 8 0 2.452546 -0.379265 -1.521363 21 8 0 -1.841022 0.731404 0.618120 22 8 0 -2.020168 1.389427 -0.635343 23 1 0 -2.979063 1.455069 -0.680350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090415 0.000000 3 H 1.773195 1.088776 0.000000 4 H 1.769448 1.089251 1.763355 0.000000 5 C 2.167337 1.517497 2.146660 2.149618 0.000000 6 C 2.729000 2.545987 2.893962 3.474478 1.531100 7 H 2.616597 2.847976 3.393854 3.746776 2.131892 8 H 3.760327 3.470542 3.816158 4.281956 2.150802 9 C 3.158732 3.036758 2.845161 4.097146 2.599362 10 H 2.606105 2.679267 2.327798 3.749193 2.828884 11 C 4.347473 4.444281 4.305256 5.521169 3.924710 12 H 4.266996 4.613935 4.643286 5.680773 4.202462 13 H 5.068709 5.047568 4.991639 6.079133 4.223444 14 H 4.972880 5.065545 4.717572 6.145584 4.742956 15 C 3.469617 2.517235 2.745430 2.771317 1.516947 16 H 3.786050 2.804401 2.591909 3.192832 2.143316 17 H 4.296803 3.458108 3.762261 3.738200 2.152873 18 H 3.739273 2.722094 3.021777 2.527752 2.150680 19 O 2.633739 2.341182 3.312629 2.510930 1.485528 20 O 3.849186 3.543710 4.414733 3.747781 2.327363 21 O 3.940327 3.467796 2.937604 4.387391 3.048631 22 O 4.983368 4.412583 4.068085 5.240846 3.545702 23 H 5.706769 5.208161 4.759973 6.076852 4.447359 6 7 8 9 10 6 C 0.000000 7 H 1.092435 0.000000 8 H 1.089407 1.753079 0.000000 9 C 1.524632 2.115620 2.149496 0.000000 10 H 2.155586 2.469314 3.053374 1.092691 0.000000 11 C 2.518072 2.686808 2.745339 1.519833 2.141351 12 H 2.778746 2.494432 3.116446 2.153700 2.472269 13 H 2.757301 3.018272 2.534964 2.163151 3.055209 14 H 3.464436 3.692424 3.738220 2.156347 2.477158 15 C 2.555740 3.441856 2.683815 3.342047 3.747356 16 H 2.837106 3.855945 3.017050 3.102549 3.479772 17 H 2.774495 3.646863 2.457138 3.715129 4.360478 18 H 3.489590 4.243141 3.689479 4.306816 4.546607 19 O 2.415475 2.465082 2.762271 3.806669 4.029220 20 O 2.788381 2.852969 2.617580 4.299852 4.791688 21 O 2.469350 3.367230 2.798572 1.427176 1.949219 22 O 2.874334 3.853686 2.631137 2.324188 3.201271 23 H 3.642288 4.527728 3.402741 2.806859 3.614220 11 12 13 14 15 11 C 0.000000 12 H 1.089555 0.000000 13 H 1.089593 1.762581 0.000000 14 H 1.089861 1.766392 1.775325 0.000000 15 C 4.685622 5.227786 4.782058 5.395387 0.000000 16 H 4.467902 5.179832 4.613288 4.990257 1.087254 17 H 4.832987 5.396649 4.682986 5.617377 1.087909 18 H 5.707967 6.194940 5.857311 6.398155 1.090116 19 O 4.896888 4.928179 5.089040 5.842741 2.424161 20 O 5.157008 5.210156 5.077434 6.182239 2.816944 21 O 2.440847 3.369318 2.801422 2.640026 3.141846 22 O 2.873339 3.888714 2.662251 3.176649 3.241701 23 H 2.958408 4.038641 2.687695 2.963719 4.188126 16 17 18 19 20 16 H 0.000000 17 H 1.765316 0.000000 18 H 1.773972 1.773473 0.000000 19 O 3.375677 2.689535 2.643094 0.000000 20 O 3.822781 2.546294 3.138859 1.297453 0.000000 21 O 2.468258 3.534373 4.081316 4.467513 4.923992 22 O 2.628305 3.192288 4.255533 4.797555 4.890652 23 H 3.498056 4.132896 5.180889 5.712187 5.794347 21 22 23 21 O 0.000000 22 O 1.426975 0.000000 23 H 1.872126 0.962192 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 1.192109 -1.010483 2.172551 2 6 0 1.232388 0.023842 1.829689 3 1 0 0.424167 0.582826 2.298463 4 1 0 2.177135 0.459304 2.152636 5 6 0 1.109575 0.110848 0.319674 6 6 0 -0.046628 -0.721122 -0.241831 7 1 0 0.223728 -1.774186 -0.135169 8 1 0 -0.143004 -0.524893 -1.309077 9 6 0 -1.402851 -0.546188 0.432378 10 1 0 -1.312617 -0.747165 1.502630 11 6 0 -2.446660 -1.478639 -0.159981 12 1 0 -2.154079 -2.516668 -0.004990 13 1 0 -2.550393 -1.315219 -1.232243 14 1 0 -3.412332 -1.320233 0.319793 15 6 0 1.132539 1.545300 -0.173225 16 1 0 0.248185 2.068615 0.181990 17 1 0 1.136190 1.572454 -1.260789 18 1 0 2.022029 2.054568 0.197998 19 8 0 2.360308 -0.544709 -0.141524 20 8 0 2.470828 -0.589149 -1.433497 21 8 0 -1.855206 0.807141 0.458990 22 8 0 -2.018929 1.269687 -0.880974 23 1 0 -2.977299 1.323085 -0.947979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779115 0.8232720 0.7943102 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 607.8278712785 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 = 607.8114231712 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006504 0.000379 0.000032 Ang= -0.75 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) = -537.185394218 A.U. after 14 cycles NFock= 14 Conv=0.64D-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 0.000009516 0.000057604 -0.000025813 2 6 -0.000011410 0.000086657 0.000090024 3 1 0.000093221 -0.000028347 -0.000013370 4 1 -0.000071276 -0.000027193 -0.000040469 5 6 0.000348977 -0.000054950 -0.000009822 6 6 -0.000037771 -0.000042495 -0.000046579 7 1 -0.000031516 0.000092592 0.000006944 8 1 -0.000022596 -0.000039212 0.000078290 9 6 -0.000143208 -0.000105520 -0.000191136 10 1 -0.000034815 0.000033249 -0.000130765 11 6 -0.000042342 0.000033729 0.000024590 12 1 0.000006490 0.000046731 0.000025545 13 1 0.000015378 0.000016035 0.000125941 14 1 0.000063571 -0.000009104 -0.000056831 15 6 -0.000080956 0.000105945 0.000044871 16 1 0.000074900 -0.000057259 -0.000020594 17 1 0.000014642 -0.000039860 0.000107751 18 1 -0.000051177 -0.000025629 -0.000024655 19 8 -0.000221562 0.000144208 0.000069614 20 8 0.000072461 -0.000100645 -0.000101111 21 8 -0.000064244 0.000046006 0.000034388 22 8 -0.000163542 -0.000005494 -0.000038804 23 1 0.000277261 -0.000127049 0.000091991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348977 RMS 0.000092210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289968 RMS 0.000076636 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= -3.23D-06 DEPred=-7.07D-06 R= 4.57D-01 Trust test= 4.57D-01 RLast= 3.29D-02 DXMaxT set to 6.79D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00243 0.00283 0.00378 0.00403 0.00415 Eigenvalues --- 0.00494 0.00688 0.01283 0.03308 0.03798 Eigenvalues --- 0.04081 0.04741 0.04816 0.05552 0.05588 Eigenvalues --- 0.05681 0.05699 0.05754 0.05771 0.06295 Eigenvalues --- 0.07279 0.07580 0.08946 0.12662 0.15539 Eigenvalues --- 0.15901 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16020 0.16057 0.16194 0.16709 Eigenvalues --- 0.16980 0.19693 0.20802 0.23855 0.25486 Eigenvalues --- 0.26020 0.29018 0.29535 0.29907 0.30359 Eigenvalues --- 0.31235 0.33456 0.33920 0.34007 0.34125 Eigenvalues --- 0.34138 0.34157 0.34243 0.34262 0.34325 Eigenvalues --- 0.34363 0.34540 0.35146 0.36295 0.36896 Eigenvalues --- 0.42611 0.51796 0.56920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.26720933D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65172 0.34383 0.02315 -0.01869 Iteration 1 RMS(Cart)= 0.00282841 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00001329 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 2.06059 -0.00006 -0.00012 0.00002 -0.00010 2.06049 R2 2.05749 -0.00009 -0.00010 -0.00006 -0.00016 2.05733 R3 2.05839 -0.00009 -0.00013 -0.00001 -0.00014 2.05825 R4 2.86765 -0.00001 0.00013 -0.00019 -0.00005 2.86760 R5 2.89336 0.00020 0.00014 0.00034 0.00048 2.89384 R6 2.86661 -0.00004 -0.00004 -0.00003 -0.00007 2.86655 R7 2.80724 -0.00013 0.00038 -0.00091 -0.00054 2.80671 R8 2.06440 -0.00010 -0.00014 -0.00003 -0.00016 2.06424 R9 2.05868 -0.00008 -0.00010 -0.00007 -0.00016 2.05852 R10 2.88114 0.00002 0.00006 -0.00001 0.00005 2.88119 R11 2.06489 -0.00014 -0.00010 -0.00016 -0.00026 2.06463 R12 2.87207 -0.00013 0.00005 -0.00035 -0.00031 2.87176 R13 2.69697 -0.00008 -0.00030 0.00030 0.00000 2.69697 R14 2.05896 -0.00004 -0.00011 0.00003 -0.00008 2.05888 R15 2.05903 -0.00012 -0.00016 -0.00003 -0.00018 2.05885 R16 2.05954 -0.00008 -0.00015 0.00004 -0.00012 2.05942 R17 2.05461 -0.00009 -0.00013 -0.00003 -0.00016 2.05445 R18 2.05585 -0.00011 -0.00013 -0.00005 -0.00019 2.05566 R19 2.06002 -0.00006 -0.00014 0.00006 -0.00009 2.05993 R20 2.45183 0.00009 -0.00056 0.00073 0.00017 2.45200 R21 2.69659 -0.00012 -0.00018 -0.00016 -0.00034 2.69625 R22 1.81828 -0.00029 -0.00036 0.00008 -0.00028 1.81800 A1 1.90096 0.00000 -0.00012 0.00027 0.00015 1.90111 A2 1.89445 0.00001 0.00002 -0.00006 -0.00005 1.89440 A3 1.94365 -0.00002 0.00007 -0.00019 -0.00012 1.94353 A4 1.88698 -0.00002 -0.00022 0.00018 -0.00003 1.88694 A5 1.91656 0.00006 0.00027 -0.00007 0.00020 1.91676 A6 1.92016 -0.00003 -0.00004 -0.00012 -0.00015 1.92000 A7 1.97674 0.00012 -0.00003 0.00051 0.00048 1.97721 A8 1.95662 -0.00011 -0.00016 -0.00029 -0.00045 1.95617 A9 1.78799 -0.00001 0.00007 -0.00014 -0.00007 1.78792 A10 1.98898 -0.00002 0.00020 -0.00033 -0.00014 1.98884 A11 1.85682 -0.00006 -0.00013 0.00004 -0.00009 1.85673 A12 1.87934 0.00008 0.00005 0.00025 0.00030 1.87964 A13 1.87665 -0.00006 -0.00014 0.00015 0.00001 1.87666 A14 1.90520 -0.00006 -0.00007 -0.00001 -0.00009 1.90511 A15 2.03444 0.00024 0.00080 -0.00022 0.00058 2.03502 A16 1.86625 0.00003 -0.00019 0.00009 -0.00011 1.86615 A17 1.86249 -0.00006 -0.00024 0.00018 -0.00006 1.86243 A18 1.91118 -0.00010 -0.00023 -0.00015 -0.00038 1.91081 A19 1.91619 -0.00001 -0.00012 0.00010 -0.00003 1.91617 A20 1.94785 0.00006 0.00010 0.00010 0.00020 1.94805 A21 1.98122 -0.00001 0.00012 -0.00003 0.00009 1.98131 A22 1.90246 -0.00003 -0.00005 -0.00021 -0.00026 1.90220 A23 1.75414 0.00001 -0.00009 0.00015 0.00006 1.75421 A24 1.95127 -0.00004 0.00001 -0.00012 -0.00010 1.95117 A25 1.92265 -0.00003 0.00006 -0.00017 -0.00010 1.92255 A26 1.93577 -0.00006 -0.00010 -0.00012 -0.00022 1.93554 A27 1.92600 0.00004 0.00002 0.00015 0.00017 1.92618 A28 1.88435 0.00005 0.00018 -0.00007 0.00011 1.88446 A29 1.88997 0.00000 0.00000 0.00004 0.00005 1.89002 A30 1.90399 0.00000 -0.00017 0.00017 0.00000 1.90399 A31 1.91418 -0.00002 0.00002 -0.00011 -0.00009 1.91409 A32 1.92674 -0.00002 0.00013 -0.00027 -0.00014 1.92661 A33 1.92140 0.00000 0.00004 -0.00004 0.00000 1.92140 A34 1.89370 0.00003 -0.00012 0.00032 0.00020 1.89390 A35 1.90453 0.00001 -0.00010 0.00013 0.00003 1.90456 A36 1.90290 0.00001 0.00002 -0.00002 0.00000 1.90290 A37 1.97794 0.00027 0.00095 -0.00045 0.00050 1.97844 A38 1.90311 -0.00026 -0.00022 0.00005 -0.00018 1.90293 A39 1.76977 -0.00022 -0.00010 -0.00033 -0.00042 1.76934 D1 0.83878 0.00000 -0.00030 -0.00025 -0.00055 0.83824 D2 3.11937 -0.00001 -0.00020 -0.00052 -0.00072 3.11865 D3 -1.15374 0.00003 -0.00017 -0.00044 -0.00060 -1.15435 D4 -1.26827 -0.00002 -0.00038 -0.00042 -0.00080 -1.26907 D5 1.01232 -0.00003 -0.00028 -0.00069 -0.00097 1.01135 D6 3.02239 0.00001 -0.00025 -0.00061 -0.00085 3.02154 D7 2.94006 -0.00001 -0.00026 -0.00053 -0.00079 2.93927 D8 -1.06254 -0.00003 -0.00016 -0.00080 -0.00096 -1.06350 D9 0.94754 0.00001 -0.00013 -0.00072 -0.00085 0.94669 D10 -1.23178 -0.00003 0.00137 -0.00064 0.00073 -1.23104 D11 3.03283 -0.00001 0.00171 -0.00081 0.00090 3.03373 D12 0.85690 -0.00001 0.00147 -0.00043 0.00104 0.85795 D13 2.78710 0.00002 0.00145 -0.00039 0.00106 2.78816 D14 0.76853 0.00004 0.00179 -0.00056 0.00122 0.76975 D15 -1.40740 0.00005 0.00155 -0.00018 0.00137 -1.40603 D16 0.71899 -0.00003 0.00136 -0.00053 0.00083 0.71981 D17 -1.29959 -0.00001 0.00170 -0.00070 0.00099 -1.29860 D18 2.80767 0.00000 0.00146 -0.00032 0.00114 2.80880 D19 -1.14748 -0.00002 -0.00004 -0.00004 -0.00008 -1.14756 D20 3.04999 -0.00003 0.00001 -0.00020 -0.00018 3.04981 D21 0.94827 -0.00003 -0.00012 0.00002 -0.00010 0.94818 D22 1.12684 0.00003 -0.00005 0.00011 0.00006 1.12690 D23 -0.95887 0.00003 0.00000 -0.00004 -0.00005 -0.95892 D24 -3.06059 0.00003 -0.00013 0.00018 0.00004 -3.06055 D25 -3.10114 0.00000 -0.00006 0.00013 0.00007 -3.10107 D26 1.09634 -0.00001 -0.00001 -0.00003 -0.00004 1.09630 D27 -1.00538 0.00000 -0.00015 0.00019 0.00005 -1.00534 D28 3.13809 0.00001 -0.00267 -0.00814 -0.01081 3.12728 D29 1.05932 -0.00009 -0.00261 -0.00867 -0.01128 1.04804 D30 -1.07955 -0.00008 -0.00280 -0.00843 -0.01123 -1.09078 D31 -0.97392 -0.00001 -0.00088 -0.00066 -0.00155 -0.97547 D32 -3.08537 -0.00002 -0.00080 -0.00053 -0.00133 -3.08669 D33 0.97360 -0.00001 -0.00100 -0.00043 -0.00143 0.97217 D34 1.12235 0.00002 -0.00073 -0.00047 -0.00121 1.12114 D35 -0.98910 0.00001 -0.00065 -0.00034 -0.00099 -0.99009 D36 3.06987 0.00002 -0.00085 -0.00024 -0.00109 3.06878 D37 3.13638 -0.00003 -0.00120 -0.00035 -0.00155 3.13483 D38 1.02494 -0.00003 -0.00112 -0.00021 -0.00133 1.02360 D39 -1.19928 -0.00002 -0.00132 -0.00012 -0.00144 -1.20071 D40 1.07897 0.00000 -0.00023 -0.00017 -0.00040 1.07856 D41 -1.00624 -0.00001 -0.00043 0.00010 -0.00033 -1.00657 D42 -3.11823 0.00001 -0.00017 -0.00013 -0.00030 -3.11854 D43 -1.04046 -0.00002 -0.00011 -0.00022 -0.00032 -1.04078 D44 -3.12566 -0.00002 -0.00031 0.00006 -0.00025 -3.12591 D45 1.04553 -0.00001 -0.00005 -0.00018 -0.00022 1.04531 D46 -2.96395 0.00001 0.00002 -0.00022 -0.00020 -2.96415 D47 1.23404 0.00000 -0.00018 0.00005 -0.00013 1.23391 D48 -0.87796 0.00002 0.00008 -0.00018 -0.00010 -0.87806 D49 1.08312 0.00001 -0.00019 0.00021 0.00001 1.08313 D50 3.12765 0.00001 -0.00034 0.00040 0.00006 3.12771 D51 -1.13932 -0.00003 -0.00044 0.00019 -0.00025 -1.13957 D52 1.90339 -0.00010 -0.01072 0.00245 -0.00827 1.89512 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.018358 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.029098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.221483 -1.329918 1.998995 2 6 0 1.262147 -0.256131 1.814007 3 1 0 0.463724 0.228961 2.372982 4 1 0 2.213608 0.123304 2.184220 5 6 0 1.118516 0.055808 0.335909 6 6 0 -0.049218 -0.680022 -0.327411 7 1 0 0.217443 -1.737878 -0.382718 8 1 0 -0.158633 -0.326622 -1.351988 9 6 0 -1.395990 -0.604007 0.383228 10 1 0 -1.293418 -0.963932 1.409682 11 6 0 -2.452015 -1.433373 -0.328359 12 1 0 -2.162696 -2.483747 -0.335162 13 1 0 -2.568523 -1.110079 -1.362239 14 1 0 -3.410631 -1.345975 0.182601 15 6 0 1.140821 1.547841 0.063224 16 1 0 0.263826 2.013823 0.505574 17 1 0 1.129521 1.737516 -1.007861 18 1 0 2.037556 1.993745 0.493674 19 8 0 2.359519 -0.526247 -0.235994 20 8 0 2.446284 -0.388979 -1.523335 21 8 0 -1.841050 0.731362 0.618892 22 8 0 -2.019111 1.390337 -0.634021 23 1 0 -2.978114 1.449124 -0.682903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090364 0.000000 3 H 1.773181 1.088691 0.000000 4 H 1.769315 1.089177 1.763204 0.000000 5 C 2.167186 1.517468 2.146719 2.149427 0.000000 6 C 2.729324 2.546573 2.895079 3.474767 1.531353 7 H 2.616693 2.848259 3.394553 3.746711 2.132057 8 H 3.760373 3.470894 3.817251 4.281907 2.150897 9 C 3.160509 3.038723 2.848068 4.098994 2.600064 10 H 2.608824 2.682419 2.332057 3.752495 2.830244 11 C 4.349928 4.446418 4.308380 5.523073 3.925252 12 H 4.269927 4.616356 4.646602 5.682960 4.203097 13 H 5.070539 5.048940 4.993939 6.080081 4.223417 14 H 4.975543 5.067948 4.721104 6.147953 4.743592 15 C 3.469181 2.516799 2.744611 2.771065 1.516910 16 H 3.785238 2.803808 2.590928 3.192737 2.143153 17 H 4.296370 3.457624 3.761532 3.737687 2.152668 18 H 3.738811 2.721486 3.020465 2.527349 2.150610 19 O 2.633664 2.340875 3.312271 2.510108 1.485245 20 O 3.846077 3.543682 4.415165 3.750005 2.327572 21 O 3.941151 3.468901 2.939595 4.388649 3.048849 22 O 4.983374 4.412522 4.068824 5.240588 3.544917 23 H 5.705459 5.207904 4.761667 6.077184 4.445411 6 7 8 9 10 6 C 0.000000 7 H 1.092348 0.000000 8 H 1.089321 1.752871 0.000000 9 C 1.524657 2.115538 2.149178 0.000000 10 H 2.155488 2.468681 3.052985 1.092554 0.000000 11 C 2.518129 2.687319 2.744507 1.519670 2.140913 12 H 2.778538 2.494723 3.115027 2.153450 2.471834 13 H 2.757302 3.019138 2.534064 2.162776 3.054635 14 H 3.464492 3.692708 3.737584 2.156281 2.476747 15 C 2.555810 3.442011 2.684216 3.341894 3.747995 16 H 2.837017 3.855707 3.017730 3.102094 3.479863 17 H 2.774334 3.647061 2.457322 3.714305 4.360386 18 H 3.489676 4.243334 3.689690 4.306942 4.547781 19 O 2.415371 2.465374 2.761590 3.807010 4.030355 20 O 2.782530 2.843988 2.611291 4.294681 4.787330 21 O 2.469445 3.367158 2.798969 1.427174 1.949172 22 O 2.874175 3.853707 2.631503 2.323894 3.200927 23 H 3.638416 4.523126 3.398592 2.802695 3.611087 11 12 13 14 15 11 C 0.000000 12 H 1.089513 0.000000 13 H 1.089495 1.762540 0.000000 14 H 1.089799 1.766337 1.775197 0.000000 15 C 4.685024 5.227393 4.780765 5.394825 0.000000 16 H 4.467035 5.179091 4.611907 4.989408 1.087167 17 H 4.831528 5.395394 4.680802 5.615879 1.087809 18 H 5.707638 6.194919 5.856116 6.397909 1.090069 19 O 4.897170 4.928698 5.088702 5.843099 2.424170 20 O 5.148987 5.200241 5.068947 6.174910 2.823593 21 O 2.440623 3.369065 2.800893 2.639936 3.141171 22 O 2.873008 3.888247 2.661623 3.176571 3.239773 23 H 2.951485 4.031539 2.679325 2.957828 4.187132 16 17 18 19 20 16 H 0.000000 17 H 1.765293 0.000000 18 H 1.773883 1.773355 0.000000 19 O 3.375472 2.689479 2.643187 0.000000 20 O 3.827931 2.553735 3.148454 1.297543 0.000000 21 O 2.467398 3.533124 4.080793 4.467347 4.921944 22 O 2.626635 3.189698 4.253509 4.796262 4.888415 23 H 3.498791 4.130549 5.180530 5.708953 5.788700 21 22 23 21 O 0.000000 22 O 1.426796 0.000000 23 H 1.871568 0.962045 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 1.196161 -0.980709 2.184641 2 6 0 1.235299 0.049195 1.828748 3 1 0 0.427630 0.613682 2.291644 4 1 0 2.180276 0.489119 2.144649 5 6 0 1.110385 0.116922 0.317947 6 6 0 -0.045573 -0.723403 -0.232196 7 1 0 0.225753 -1.774679 -0.112096 8 1 0 -0.142525 -0.541153 -1.301778 9 6 0 -1.402049 -0.541255 0.439649 10 1 0 -1.311940 -0.729680 1.512053 11 6 0 -2.445312 -1.481038 -0.141561 12 1 0 -2.152009 -2.516949 0.025474 13 1 0 -2.549119 -1.330045 -1.215537 14 1 0 -3.411028 -1.317705 0.336327 15 6 0 1.130784 1.545246 -0.192436 16 1 0 0.246189 2.071537 0.157482 17 1 0 1.133174 1.558979 -1.280155 18 1 0 2.019981 2.060191 0.171446 19 8 0 2.361127 -0.542747 -0.136401 20 8 0 2.464674 -0.615158 -1.427777 21 8 0 -1.855218 0.812019 0.450316 22 8 0 -2.018881 1.258447 -0.894920 23 1 0 -2.977353 1.302926 -0.964812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763834 0.8239189 0.7946645 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 607.8673641800 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 = 607.8509123256 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006546 -0.000381 -0.000097 Ang= 0.75 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) = -537.185395852 A.U. after 14 cycles NFock= 14 Conv=0.26D-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 0.000000212 0.000030258 -0.000005587 2 6 -0.000040318 0.000011650 0.000042252 3 1 0.000029182 -0.000011456 -0.000001706 4 1 -0.000023335 -0.000006860 -0.000017581 5 6 0.000102073 -0.000181036 -0.000064129 6 6 -0.000089160 0.000042084 0.000011143 7 1 -0.000013579 0.000043685 0.000006637 8 1 -0.000011805 -0.000026360 0.000060070 9 6 -0.000001848 -0.000059250 -0.000046731 10 1 -0.000000563 0.000020175 -0.000015009 11 6 -0.000015979 0.000009154 -0.000002701 12 1 -0.000002413 0.000020895 0.000006474 13 1 -0.000000070 -0.000006221 0.000041687 14 1 0.000033261 -0.000005703 -0.000022130 15 6 0.000026073 0.000033442 0.000007703 16 1 0.000038293 -0.000015200 -0.000022396 17 1 0.000004136 -0.000009289 0.000001364 18 1 -0.000026474 -0.000011497 -0.000013522 19 8 -0.000080062 0.000097633 0.000009729 20 8 0.000073855 0.000037056 0.000000811 21 8 -0.000006592 -0.000002127 0.000045979 22 8 -0.000114973 0.000014133 -0.000030257 23 1 0.000120084 -0.000025166 0.000007897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181036 RMS 0.000045097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122301 RMS 0.000031404 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= -1.63D-06 DEPred=-2.03D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.1425D+00 6.5330D-02 Trust test= 8.05D-01 RLast= 2.18D-02 DXMaxT set to 6.79D-01 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00239 0.00377 0.00401 0.00409 0.00478 Eigenvalues --- 0.00596 0.00690 0.01280 0.03362 0.03763 Eigenvalues --- 0.04032 0.04717 0.04800 0.05503 0.05583 Eigenvalues --- 0.05676 0.05696 0.05754 0.05772 0.06306 Eigenvalues --- 0.07233 0.07617 0.08930 0.12641 0.15479 Eigenvalues --- 0.15789 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16019 0.16083 0.16215 0.16783 Eigenvalues --- 0.18437 0.19829 0.20708 0.22389 0.25646 Eigenvalues --- 0.26080 0.28242 0.29524 0.29750 0.30329 Eigenvalues --- 0.30903 0.33524 0.33931 0.33958 0.34125 Eigenvalues --- 0.34138 0.34159 0.34233 0.34259 0.34322 Eigenvalues --- 0.34336 0.34567 0.35114 0.35606 0.36878 Eigenvalues --- 0.42852 0.53026 0.54789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.07996476D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46259 0.32956 0.20381 0.01743 -0.01339 Iteration 1 RMS(Cart)= 0.00149447 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 -0.00003 -0.00002 -0.00004 -0.00006 2.06043 R2 2.05733 -0.00003 0.00002 -0.00010 -0.00008 2.05725 R3 2.05825 -0.00003 0.00000 -0.00006 -0.00007 2.05818 R4 2.86760 0.00001 0.00011 -0.00012 0.00000 2.86760 R5 2.89384 0.00004 -0.00017 0.00039 0.00022 2.89406 R6 2.86655 0.00000 0.00002 -0.00002 0.00000 2.86655 R7 2.80671 -0.00006 0.00050 -0.00088 -0.00037 2.80633 R8 2.06424 -0.00005 0.00001 -0.00010 -0.00010 2.06414 R9 2.05852 -0.00006 0.00003 -0.00016 -0.00013 2.05839 R10 2.88119 -0.00002 0.00001 -0.00003 -0.00002 2.88116 R11 2.06463 -0.00002 0.00008 -0.00018 -0.00011 2.06452 R12 2.87176 -0.00003 0.00020 -0.00034 -0.00014 2.87162 R13 2.69697 -0.00001 -0.00018 0.00020 0.00002 2.69698 R14 2.05888 -0.00002 -0.00003 -0.00001 -0.00004 2.05884 R15 2.05885 -0.00004 0.00001 -0.00010 -0.00009 2.05876 R16 2.05942 -0.00004 -0.00003 -0.00004 -0.00007 2.05935 R17 2.05445 -0.00005 0.00001 -0.00011 -0.00009 2.05435 R18 2.05566 0.00000 0.00002 -0.00007 -0.00005 2.05562 R19 2.05993 -0.00003 -0.00004 -0.00001 -0.00005 2.05988 R20 2.45200 0.00001 -0.00043 0.00055 0.00012 2.45212 R21 2.69625 0.00002 0.00006 -0.00021 -0.00015 2.69610 R22 1.81800 -0.00012 -0.00007 -0.00009 -0.00015 1.81785 A1 1.90111 -0.00001 -0.00015 0.00023 0.00008 1.90119 A2 1.89440 0.00001 0.00003 -0.00006 -0.00003 1.89437 A3 1.94353 0.00000 0.00011 -0.00015 -0.00004 1.94349 A4 1.88694 0.00000 -0.00011 0.00012 0.00000 1.88695 A5 1.91676 0.00002 0.00006 0.00005 0.00011 1.91687 A6 1.92000 -0.00002 0.00006 -0.00017 -0.00011 1.91990 A7 1.97721 -0.00006 -0.00027 0.00030 0.00003 1.97724 A8 1.95617 0.00004 0.00014 -0.00035 -0.00021 1.95596 A9 1.78792 0.00001 0.00008 -0.00004 0.00005 1.78797 A10 1.98884 0.00001 0.00017 -0.00030 -0.00012 1.98872 A11 1.85673 0.00009 -0.00002 0.00056 0.00054 1.85727 A12 1.87964 -0.00008 -0.00013 -0.00010 -0.00023 1.87941 A13 1.87666 -0.00001 -0.00007 0.00005 -0.00003 1.87663 A14 1.90511 0.00001 0.00000 0.00011 0.00010 1.90521 A15 2.03502 0.00003 0.00016 -0.00005 0.00011 2.03513 A16 1.86615 0.00000 -0.00006 0.00004 -0.00002 1.86613 A17 1.86243 -0.00002 -0.00010 0.00003 -0.00007 1.86236 A18 1.91081 -0.00002 0.00005 -0.00016 -0.00011 1.91070 A19 1.91617 -0.00001 -0.00006 0.00006 0.00001 1.91617 A20 1.94805 0.00001 -0.00004 0.00014 0.00009 1.94814 A21 1.98131 0.00001 0.00001 0.00000 0.00000 1.98131 A22 1.90220 0.00000 0.00011 -0.00017 -0.00006 1.90214 A23 1.75421 0.00000 -0.00009 0.00007 -0.00002 1.75419 A24 1.95117 -0.00001 0.00007 -0.00011 -0.00004 1.95112 A25 1.92255 -0.00001 0.00010 -0.00015 -0.00005 1.92249 A26 1.93554 0.00000 0.00006 -0.00012 -0.00006 1.93549 A27 1.92618 0.00001 -0.00008 0.00015 0.00007 1.92625 A28 1.88446 0.00001 0.00004 -0.00001 0.00003 1.88449 A29 1.89002 0.00000 -0.00002 0.00003 0.00001 1.89002 A30 1.90399 0.00000 -0.00010 0.00010 0.00000 1.90399 A31 1.91409 0.00001 0.00006 -0.00005 0.00001 1.91410 A32 1.92661 -0.00002 0.00015 -0.00027 -0.00011 1.92649 A33 1.92140 0.00000 0.00003 -0.00003 0.00000 1.92140 A34 1.89390 0.00000 -0.00018 0.00028 0.00010 1.89400 A35 1.90456 0.00000 -0.00008 0.00010 0.00002 1.90459 A36 1.90290 0.00000 0.00001 -0.00003 -0.00002 1.90288 A37 1.97844 0.00012 0.00032 -0.00003 0.00029 1.97872 A38 1.90293 -0.00005 -0.00002 -0.00009 -0.00011 1.90282 A39 1.76934 -0.00002 0.00019 -0.00031 -0.00012 1.76922 D1 0.83824 0.00003 0.00013 -0.00016 -0.00003 0.83820 D2 3.11865 0.00003 0.00026 -0.00063 -0.00038 3.11827 D3 -1.15435 -0.00005 0.00022 -0.00093 -0.00071 -1.15505 D4 -1.26907 0.00003 0.00022 -0.00038 -0.00017 -1.26924 D5 1.01135 0.00002 0.00034 -0.00086 -0.00051 1.01083 D6 3.02154 -0.00006 0.00030 -0.00115 -0.00084 3.02069 D7 2.93927 0.00003 0.00028 -0.00045 -0.00017 2.93910 D8 -1.06350 0.00002 0.00041 -0.00092 -0.00051 -1.06401 D9 0.94669 -0.00006 0.00037 -0.00122 -0.00084 0.94585 D10 -1.23104 -0.00001 0.00056 -0.00150 -0.00094 -1.23198 D11 3.03373 -0.00001 0.00067 -0.00163 -0.00096 3.03277 D12 0.85795 -0.00002 0.00048 -0.00146 -0.00099 0.85696 D13 2.78816 -0.00001 0.00045 -0.00100 -0.00055 2.78761 D14 0.76975 -0.00002 0.00056 -0.00113 -0.00057 0.76918 D15 -1.40603 -0.00003 0.00037 -0.00097 -0.00060 -1.40663 D16 0.71981 0.00002 0.00052 -0.00108 -0.00056 0.71926 D17 -1.29860 0.00002 0.00063 -0.00121 -0.00058 -1.29917 D18 2.80880 0.00001 0.00044 -0.00104 -0.00060 2.80820 D19 -1.14756 0.00001 0.00000 -0.00016 -0.00015 -1.14771 D20 3.04981 0.00000 0.00009 -0.00030 -0.00021 3.04960 D21 0.94818 0.00001 -0.00004 -0.00008 -0.00012 0.94806 D22 1.12690 -0.00004 -0.00010 -0.00032 -0.00042 1.12648 D23 -0.95892 -0.00004 -0.00001 -0.00047 -0.00048 -0.95940 D24 -3.06055 -0.00003 -0.00014 -0.00025 -0.00039 -3.06094 D25 -3.10107 0.00003 -0.00010 0.00012 0.00002 -3.10105 D26 1.09630 0.00003 -0.00001 -0.00002 -0.00003 1.09627 D27 -1.00534 0.00003 -0.00014 0.00020 0.00006 -1.00527 D28 3.12728 0.00004 0.00424 0.00180 0.00604 3.13332 D29 1.04804 0.00007 0.00451 0.00125 0.00577 1.05381 D30 -1.09078 0.00005 0.00439 0.00135 0.00573 -1.08505 D31 -0.97547 0.00002 0.00016 -0.00025 -0.00009 -0.97556 D32 -3.08669 0.00001 0.00009 -0.00017 -0.00008 -3.08678 D33 0.97217 0.00001 0.00002 -0.00013 -0.00011 0.97206 D34 1.12114 0.00001 0.00009 -0.00020 -0.00011 1.12103 D35 -0.99009 0.00000 0.00002 -0.00012 -0.00010 -0.99019 D36 3.06878 0.00000 -0.00005 -0.00008 -0.00013 3.06865 D37 3.13483 0.00000 -0.00001 -0.00022 -0.00023 3.13460 D38 1.02360 -0.00001 -0.00008 -0.00014 -0.00022 1.02339 D39 -1.20071 -0.00001 -0.00015 -0.00009 -0.00024 -1.20096 D40 1.07856 0.00000 0.00009 -0.00025 -0.00016 1.07840 D41 -1.00657 -0.00001 -0.00007 -0.00006 -0.00012 -1.00669 D42 -3.11854 0.00000 0.00007 -0.00021 -0.00014 -3.11867 D43 -1.04078 0.00000 0.00012 -0.00030 -0.00019 -1.04097 D44 -3.12591 -0.00001 -0.00004 -0.00011 -0.00015 -3.12606 D45 1.04531 0.00000 0.00010 -0.00026 -0.00016 1.04514 D46 -2.96415 0.00001 0.00012 -0.00023 -0.00011 -2.96425 D47 1.23391 0.00000 -0.00003 -0.00004 -0.00008 1.23383 D48 -0.87806 0.00001 0.00011 -0.00019 -0.00009 -0.87815 D49 1.08313 0.00000 -0.00017 0.00013 -0.00004 1.08309 D50 3.12771 0.00000 -0.00028 0.00025 -0.00004 3.12767 D51 -1.13957 0.00000 -0.00018 0.00004 -0.00013 -1.13970 D52 1.89512 -0.00002 -0.00202 -0.00234 -0.00435 1.89076 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009355 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-7.567619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.220369 -1.329672 1.999358 2 6 0 1.261778 -0.256025 1.813897 3 1 0 0.463769 0.229930 2.372634 4 1 0 2.213508 0.122860 2.183879 5 6 0 1.118525 0.055281 0.335631 6 6 0 -0.049680 -0.680169 -0.327556 7 1 0 0.216727 -1.738016 -0.383186 8 1 0 -0.159421 -0.326572 -1.351958 9 6 0 -1.396256 -0.604153 0.383428 10 1 0 -1.293525 -0.964474 1.409667 11 6 0 -2.452661 -1.432964 -0.328083 12 1 0 -2.163486 -2.483352 -0.335456 13 1 0 -2.569451 -1.109167 -1.361722 14 1 0 -3.411062 -1.345668 0.183216 15 6 0 1.141370 1.547240 0.062576 16 1 0 0.264403 2.013583 0.504476 17 1 0 1.130556 1.736520 -1.008560 18 1 0 2.038083 1.992971 0.493183 19 8 0 2.359501 -0.526899 -0.235690 20 8 0 2.450250 -0.384029 -1.522210 21 8 0 -1.840988 0.731221 0.619732 22 8 0 -2.019107 1.390576 -0.632881 23 1 0 -2.978153 1.445887 -0.683377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090334 0.000000 3 H 1.773171 1.088649 0.000000 4 H 1.769243 1.089142 1.763144 0.000000 5 C 2.167130 1.517466 2.146763 2.149320 0.000000 6 C 2.729359 2.546692 2.895330 3.474791 1.531471 7 H 2.617356 2.848790 3.395348 3.746974 2.132100 8 H 3.760498 3.470940 3.817152 4.281930 2.151026 9 C 3.159800 3.038516 2.848216 4.098850 2.600242 10 H 2.607828 2.682326 2.332807 3.752462 2.830448 11 C 4.349574 4.446383 4.308672 5.523013 3.925398 12 H 4.269988 4.616615 4.647378 5.683085 4.203166 13 H 5.070327 5.048834 4.993899 6.079957 4.223519 14 H 4.974814 5.067729 4.721268 6.147764 4.743737 15 C 3.469003 2.516622 2.744234 2.770968 1.516912 16 H 3.784956 2.803651 2.590595 3.192841 2.143124 17 H 4.296180 3.457415 3.761236 3.737425 2.152570 18 H 3.738606 2.721198 3.019788 2.527161 2.150594 19 O 2.633914 2.340764 3.312091 2.509544 1.485047 20 O 3.848154 3.543793 4.415073 3.748077 2.327673 21 O 3.939867 3.468118 2.938684 4.388120 3.048987 22 O 4.982232 4.411601 4.067542 5.239873 3.544822 23 H 5.703365 5.206716 4.760733 6.076586 4.444651 6 7 8 9 10 6 C 0.000000 7 H 1.092295 0.000000 8 H 1.089254 1.752764 0.000000 9 C 1.524646 2.115433 2.149040 0.000000 10 H 2.155440 2.468512 3.052815 1.092498 0.000000 11 C 2.518138 2.687327 2.744334 1.519594 2.140761 12 H 2.778437 2.494638 3.114683 2.153329 2.471695 13 H 2.757316 3.019234 2.533928 2.162631 3.054427 14 H 3.464487 3.692642 3.737443 2.156240 2.476581 15 C 2.555807 3.441886 2.684052 3.342302 3.748609 16 H 2.836763 3.855479 3.017002 3.102416 3.480708 17 H 2.774366 3.646722 2.457298 3.714991 4.361118 18 H 3.489705 4.243304 3.689695 4.307178 4.548190 19 O 2.415799 2.465774 2.762455 3.807228 4.030294 20 O 2.786494 2.849436 2.615850 4.298316 4.790477 21 O 2.469446 3.367072 2.798956 1.427183 1.949127 22 O 2.873996 3.853491 2.631368 2.323741 3.200739 23 H 3.636300 4.520466 3.396153 2.800559 3.609521 11 12 13 14 15 11 C 0.000000 12 H 1.089492 0.000000 13 H 1.089447 1.762503 0.000000 14 H 1.089762 1.766294 1.775127 0.000000 15 C 4.685220 5.227444 4.780724 5.395193 0.000000 16 H 4.467021 5.179050 4.611398 4.989671 1.087117 17 H 4.831989 5.395471 4.681101 5.616627 1.087785 18 H 5.707739 6.194941 5.856048 6.398106 1.090042 19 O 4.897590 4.929003 5.089357 5.843395 2.423810 20 O 5.154099 5.205968 5.074346 6.179661 2.820375 21 O 2.440532 3.368957 2.800687 2.639914 3.141778 22 O 2.872847 3.888011 2.661354 3.176568 3.239880 23 H 2.947907 4.027860 2.674975 2.954856 4.187742 16 17 18 19 20 16 H 0.000000 17 H 1.765294 0.000000 18 H 1.773836 1.773303 0.000000 19 O 3.375105 2.688996 2.642784 0.000000 20 O 3.825432 2.549933 3.143536 1.297606 0.000000 21 O 2.467874 3.534407 4.081080 4.467518 4.924066 22 O 2.626050 3.190797 4.253433 4.796528 4.890326 23 H 3.499634 4.131791 5.181333 5.708139 5.789628 21 22 23 21 O 0.000000 22 O 1.426714 0.000000 23 H 1.871358 0.961965 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 1.193488 -0.989714 2.181414 2 6 0 1.233946 0.041334 1.829090 3 1 0 0.426737 0.605175 2.293476 4 1 0 2.179249 0.479064 2.146932 5 6 0 1.110050 0.114307 0.318452 6 6 0 -0.046506 -0.723011 -0.235337 7 1 0 0.224090 -1.774902 -0.119521 8 1 0 -0.143282 -0.536365 -1.304108 9 6 0 -1.402987 -0.542848 0.437005 10 1 0 -1.313224 -0.735881 1.508562 11 6 0 -2.446784 -1.479386 -0.148272 12 1 0 -2.154111 -2.516161 0.014310 13 1 0 -2.550384 -1.323663 -1.221543 14 1 0 -3.412415 -1.317550 0.330211 15 6 0 1.131788 1.544457 -0.186740 16 1 0 0.247302 2.070042 0.164357 17 1 0 1.135109 1.562003 -1.274378 18 1 0 2.021027 2.057477 0.179670 19 8 0 2.360669 -0.544147 -0.137349 20 8 0 2.468660 -0.605922 -1.428977 21 8 0 -1.855283 0.810670 0.453362 22 8 0 -2.018284 1.262789 -0.889967 23 1 0 -2.976719 1.304246 -0.961116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9776679 0.8234833 0.7943704 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 607.8556025566 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 = 607.8391489093 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002124 0.000231 0.000113 Ang= -0.25 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) = -537.185396259 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000000878 0.000007009 0.000011342 2 6 -0.000026787 -0.000029512 0.000018421 3 1 -0.000000750 -0.000009826 -0.000001076 4 1 -0.000007265 0.000000875 -0.000008878 5 6 0.000054806 -0.000009455 -0.000044002 6 6 0.000009388 0.000018887 0.000030784 7 1 0.000003538 0.000004155 0.000005909 8 1 0.000012585 0.000005413 -0.000002403 9 6 0.000029606 -0.000024015 0.000011987 10 1 0.000015149 0.000003533 0.000018878 11 6 -0.000003926 -0.000009322 -0.000009498 12 1 -0.000006335 0.000007753 -0.000001778 13 1 -0.000005969 -0.000008545 -0.000000092 14 1 0.000014203 -0.000002457 -0.000004890 15 6 -0.000021066 0.000038336 -0.000001873 16 1 0.000012918 0.000001222 -0.000007497 17 1 0.000001001 0.000006143 0.000005984 18 1 -0.000012826 -0.000006609 -0.000004586 19 8 -0.000038358 0.000005975 -0.000053363 20 8 -0.000009512 -0.000016489 0.000052212 21 8 0.000022853 -0.000026141 0.000031925 22 8 -0.000074133 0.000020068 -0.000022406 23 1 0.000031759 0.000023003 -0.000025099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074133 RMS 0.000021713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067957 RMS 0.000016987 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= -4.07D-07 DEPred=-7.57D-07 R= 5.38D-01 Trust test= 5.38D-01 RLast= 1.14D-02 DXMaxT set to 6.79D-01 ITU= 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00237 0.00379 0.00398 0.00419 0.00493 Eigenvalues --- 0.00672 0.00731 0.01280 0.03248 0.03758 Eigenvalues --- 0.04054 0.04717 0.04795 0.05517 0.05581 Eigenvalues --- 0.05681 0.05693 0.05754 0.05772 0.06299 Eigenvalues --- 0.07590 0.08374 0.09096 0.12688 0.15677 Eigenvalues --- 0.15919 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16072 0.16179 0.16360 0.16995 Eigenvalues --- 0.18363 0.19891 0.20840 0.22351 0.25704 Eigenvalues --- 0.26154 0.28272 0.29529 0.29773 0.30566 Eigenvalues --- 0.30900 0.33606 0.33915 0.34076 0.34108 Eigenvalues --- 0.34133 0.34142 0.34239 0.34278 0.34324 Eigenvalues --- 0.34543 0.34774 0.34872 0.36079 0.36982 Eigenvalues --- 0.42686 0.52263 0.55731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.60300206D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.69090 0.17716 0.09160 0.03818 0.00217 Iteration 1 RMS(Cart)= 0.00052215 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00000 0.00001 -0.00003 -0.00002 2.06041 R2 2.05725 0.00000 0.00003 -0.00005 -0.00002 2.05723 R3 2.05818 -0.00001 0.00002 -0.00005 -0.00003 2.05815 R4 2.86760 0.00002 0.00001 0.00005 0.00006 2.86766 R5 2.89406 -0.00006 -0.00012 -0.00002 -0.00014 2.89392 R6 2.86655 0.00004 -0.00001 0.00008 0.00008 2.86663 R7 2.80633 -0.00003 0.00023 -0.00031 -0.00008 2.80625 R8 2.06414 0.00000 0.00003 -0.00006 -0.00002 2.06411 R9 2.05839 0.00000 0.00005 -0.00006 -0.00001 2.05838 R10 2.88116 -0.00002 0.00000 -0.00008 -0.00008 2.88108 R11 2.06452 0.00002 0.00005 -0.00003 0.00003 2.06455 R12 2.87162 0.00002 0.00008 -0.00005 0.00003 2.87165 R13 2.69698 0.00002 -0.00004 0.00005 0.00001 2.69700 R14 2.05884 -0.00001 0.00001 -0.00004 -0.00003 2.05881 R15 2.05876 0.00000 0.00003 -0.00005 -0.00002 2.05874 R16 2.05935 -0.00001 0.00002 -0.00006 -0.00005 2.05931 R17 2.05435 -0.00001 0.00003 -0.00006 -0.00003 2.05432 R18 2.05562 -0.00001 0.00002 -0.00003 -0.00001 2.05560 R19 2.05988 -0.00001 0.00001 -0.00005 -0.00004 2.05984 R20 2.45212 -0.00005 -0.00013 0.00005 -0.00008 2.45204 R21 2.69610 0.00007 0.00008 0.00004 0.00012 2.69622 R22 1.81785 -0.00003 0.00003 -0.00011 -0.00007 1.81778 A1 1.90119 -0.00001 -0.00006 0.00000 -0.00006 1.90113 A2 1.89437 0.00000 0.00002 -0.00002 0.00000 1.89437 A3 1.94349 0.00002 0.00003 0.00005 0.00008 1.94357 A4 1.88695 0.00000 -0.00002 0.00003 0.00001 1.88696 A5 1.91687 0.00000 -0.00003 0.00005 0.00003 1.91690 A6 1.91990 -0.00001 0.00005 -0.00011 -0.00006 1.91983 A7 1.97724 -0.00003 -0.00007 -0.00014 -0.00022 1.97702 A8 1.95596 0.00001 0.00011 -0.00005 0.00006 1.95602 A9 1.78797 0.00001 0.00000 0.00012 0.00012 1.78808 A10 1.98872 0.00002 0.00009 -0.00011 -0.00002 1.98870 A11 1.85727 -0.00002 -0.00018 0.00015 -0.00003 1.85724 A12 1.87941 0.00001 0.00003 0.00009 0.00012 1.87953 A13 1.87663 -0.00001 -0.00002 -0.00006 -0.00008 1.87655 A14 1.90521 0.00000 -0.00003 0.00005 0.00002 1.90523 A15 2.03513 0.00000 -0.00001 -0.00003 -0.00004 2.03509 A16 1.86613 0.00000 0.00000 0.00003 0.00003 1.86616 A17 1.86236 0.00000 -0.00001 -0.00004 -0.00005 1.86231 A18 1.91070 0.00001 0.00006 0.00005 0.00011 1.91081 A19 1.91617 -0.00001 -0.00002 -0.00004 -0.00005 1.91612 A20 1.94814 0.00000 -0.00005 0.00007 0.00002 1.94816 A21 1.98131 0.00001 0.00001 -0.00005 -0.00004 1.98127 A22 1.90214 0.00001 0.00004 0.00005 0.00009 1.90223 A23 1.75419 0.00000 -0.00001 -0.00004 -0.00005 1.75414 A24 1.95112 0.00000 0.00002 0.00000 0.00002 1.95115 A25 1.92249 0.00001 0.00004 -0.00001 0.00002 1.92252 A26 1.93549 0.00001 0.00003 0.00003 0.00006 1.93555 A27 1.92625 -0.00001 -0.00004 0.00001 -0.00004 1.92621 A28 1.88449 -0.00001 0.00000 0.00000 0.00000 1.88449 A29 1.89002 0.00000 -0.00001 -0.00002 -0.00002 1.89000 A30 1.90399 0.00000 -0.00002 -0.00001 -0.00003 1.90396 A31 1.91410 0.00001 0.00001 0.00003 0.00004 1.91414 A32 1.92649 0.00001 0.00006 -0.00003 0.00004 1.92653 A33 1.92140 -0.00001 0.00000 -0.00003 -0.00003 1.92137 A34 1.89400 -0.00001 -0.00007 0.00005 -0.00001 1.89398 A35 1.90459 0.00000 -0.00002 0.00000 -0.00002 1.90457 A36 1.90288 0.00000 0.00001 -0.00003 -0.00002 1.90286 A37 1.97872 0.00000 -0.00005 0.00012 0.00007 1.97879 A38 1.90282 0.00005 0.00003 0.00004 0.00007 1.90289 A39 1.76922 0.00007 0.00007 0.00016 0.00023 1.76945 D1 0.83820 -0.00001 0.00003 0.00021 0.00024 0.83844 D2 3.11827 -0.00001 0.00019 -0.00013 0.00006 3.11834 D3 -1.15505 0.00002 0.00027 0.00002 0.00029 -1.15476 D4 -1.26924 -0.00001 0.00010 0.00014 0.00023 -1.26900 D5 1.01083 0.00000 0.00026 -0.00020 0.00006 1.01090 D6 3.02069 0.00002 0.00034 -0.00005 0.00029 3.02099 D7 2.93910 -0.00001 0.00011 0.00014 0.00025 2.93935 D8 -1.06401 0.00000 0.00027 -0.00020 0.00007 -1.06394 D9 0.94585 0.00002 0.00035 -0.00005 0.00031 0.94615 D10 -1.23198 0.00000 0.00029 -0.00069 -0.00040 -1.23238 D11 3.03277 0.00001 0.00032 -0.00072 -0.00040 3.03237 D12 0.85696 -0.00001 0.00026 -0.00080 -0.00054 0.85642 D13 2.78761 0.00000 0.00012 -0.00038 -0.00026 2.78736 D14 0.76918 0.00001 0.00015 -0.00041 -0.00026 0.76892 D15 -1.40663 -0.00001 0.00009 -0.00049 -0.00040 -1.40703 D16 0.71926 -0.00001 0.00015 -0.00052 -0.00038 0.71888 D17 -1.29917 0.00000 0.00018 -0.00055 -0.00038 -1.29955 D18 2.80820 -0.00001 0.00012 -0.00064 -0.00052 2.80768 D19 -1.14771 0.00002 0.00006 -0.00007 -0.00001 -1.14773 D20 3.04960 0.00001 0.00010 -0.00014 -0.00005 3.04955 D21 0.94806 0.00001 0.00004 -0.00007 -0.00003 0.94803 D22 1.12648 0.00000 0.00014 -0.00043 -0.00029 1.12619 D23 -0.95940 -0.00001 0.00017 -0.00049 -0.00032 -0.95972 D24 -3.06094 0.00000 0.00012 -0.00042 -0.00030 -3.06124 D25 -3.10105 -0.00001 -0.00001 -0.00024 -0.00025 -3.10130 D26 1.09627 -0.00001 0.00003 -0.00031 -0.00029 1.09598 D27 -1.00527 -0.00001 -0.00003 -0.00024 -0.00027 -1.00554 D28 3.13332 -0.00003 -0.00075 -0.00043 -0.00118 3.13214 D29 1.05381 0.00001 -0.00059 -0.00039 -0.00098 1.05283 D30 -1.08505 -0.00001 -0.00062 -0.00039 -0.00100 -1.08605 D31 -0.97556 0.00001 0.00020 0.00034 0.00055 -0.97501 D32 -3.08678 0.00001 0.00019 0.00026 0.00045 -3.08633 D33 0.97206 0.00001 0.00019 0.00024 0.00043 0.97250 D34 1.12103 0.00000 0.00017 0.00022 0.00039 1.12141 D35 -0.99019 0.00000 0.00016 0.00013 0.00029 -0.98990 D36 3.06865 0.00000 0.00015 0.00012 0.00027 3.06893 D37 3.13460 0.00001 0.00019 0.00026 0.00045 3.13506 D38 1.02339 0.00000 0.00018 0.00017 0.00035 1.02374 D39 -1.20096 0.00000 0.00018 0.00016 0.00034 -1.20062 D40 1.07840 0.00000 0.00007 -0.00003 0.00004 1.07844 D41 -1.00669 0.00000 0.00003 -0.00004 -0.00002 -1.00671 D42 -3.11867 -0.00001 0.00006 -0.00006 0.00000 -3.11867 D43 -1.04097 0.00000 0.00009 -0.00006 0.00003 -1.04094 D44 -3.12606 0.00000 0.00005 -0.00007 -0.00003 -3.12609 D45 1.04514 0.00000 0.00008 -0.00009 -0.00001 1.04513 D46 -2.96425 0.00000 0.00007 -0.00005 0.00002 -2.96423 D47 1.23383 0.00000 0.00003 -0.00006 -0.00003 1.23380 D48 -0.87815 0.00000 0.00006 -0.00007 -0.00002 -0.87816 D49 1.08309 0.00001 0.00001 0.00006 0.00008 1.08317 D50 3.12767 0.00000 -0.00001 -0.00002 -0.00003 3.12764 D51 -1.13970 0.00001 0.00004 0.00002 0.00006 -1.13964 D52 1.89076 0.00002 0.00133 0.00020 0.00152 1.89229 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-9.342632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.219855 -1.329721 1.999240 2 6 0 1.261309 -0.256079 1.813823 3 1 0 0.463108 0.229792 2.372338 4 1 0 2.212894 0.122805 2.184131 5 6 0 1.118594 0.055390 0.335505 6 6 0 -0.049577 -0.679855 -0.327793 7 1 0 0.216900 -1.737659 -0.383665 8 1 0 -0.159376 -0.326012 -1.352098 9 6 0 -1.396023 -0.604153 0.383379 10 1 0 -1.292959 -0.964327 1.409651 11 6 0 -2.452362 -1.433262 -0.327917 12 1 0 -2.162979 -2.483577 -0.335271 13 1 0 -2.569471 -1.109582 -1.361546 14 1 0 -3.410658 -1.346151 0.183559 15 6 0 1.141602 1.547401 0.062513 16 1 0 0.264519 2.013795 0.504088 17 1 0 1.131222 1.736763 -1.008605 18 1 0 2.038157 1.993043 0.493481 19 8 0 2.359502 -0.527017 -0.235624 20 8 0 2.449964 -0.385268 -1.522248 21 8 0 -1.841003 0.731144 0.619695 22 8 0 -2.019596 1.390488 -0.632927 23 1 0 -2.978573 1.446953 -0.682710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090323 0.000000 3 H 1.773118 1.088639 0.000000 4 H 1.769221 1.089125 1.763127 0.000000 5 C 2.167210 1.517499 2.146803 2.149292 0.000000 6 C 2.729261 2.546474 2.894998 3.474593 1.531396 7 H 2.617359 2.848653 3.395149 3.746851 2.131967 8 H 3.760475 3.470777 3.816782 4.281823 2.150971 9 C 3.159157 3.037884 2.847418 4.098226 2.600113 10 H 2.606792 2.681279 2.331622 3.751357 2.830053 11 C 4.348743 4.445691 4.307794 5.522349 3.925295 12 H 4.269063 4.615854 4.646488 5.682330 4.202977 13 H 5.069747 5.048397 4.993230 6.079606 4.223620 14 H 4.973793 5.066882 4.720213 6.146906 4.743578 15 C 3.469130 2.516735 2.744401 2.770992 1.516954 16 H 3.785135 2.803805 2.590842 3.192890 2.143178 17 H 4.296313 3.457519 3.761397 3.737436 2.152627 18 H 3.738674 2.721276 3.019923 2.527176 2.150593 19 O 2.633960 2.340869 3.312180 2.509777 1.485005 20 O 3.847861 3.543862 4.415166 3.748544 2.327654 21 O 3.939437 3.467692 2.938033 4.387666 3.049036 22 O 4.982156 4.411588 4.067266 5.239924 3.545219 23 H 5.703470 5.206687 4.760248 6.076468 4.445220 6 7 8 9 10 6 C 0.000000 7 H 1.092282 0.000000 8 H 1.089247 1.752767 0.000000 9 C 1.524604 2.115352 2.149079 0.000000 10 H 2.155374 2.468542 3.052821 1.092512 0.000000 11 C 2.518134 2.687141 2.744583 1.519610 2.140854 12 H 2.778478 2.494505 3.115036 2.153349 2.471802 13 H 2.757386 3.019038 2.534291 2.162684 3.054524 14 H 3.464434 3.692452 3.737615 2.156210 2.476639 15 C 2.555761 3.441768 2.683904 3.342406 3.748419 16 H 2.836623 3.855357 3.016589 3.102519 3.480660 17 H 2.774496 3.646661 2.457370 3.715437 4.361250 18 H 3.489628 4.243171 3.689624 4.307104 4.547718 19 O 2.415680 2.465423 2.762546 3.806978 4.029720 20 O 2.785894 2.848142 2.615553 4.297784 4.789657 21 O 2.469385 3.366999 2.798824 1.427190 1.949104 22 O 2.874092 3.853485 2.631349 2.323858 3.200825 23 H 3.637073 4.521308 3.396963 2.801436 3.610199 11 12 13 14 15 11 C 0.000000 12 H 1.089476 0.000000 13 H 1.089437 1.762481 0.000000 14 H 1.089737 1.766247 1.775081 0.000000 15 C 4.685441 5.227549 4.781167 5.395402 0.000000 16 H 4.467200 5.179152 4.611678 4.989880 1.087100 17 H 4.832645 5.395961 4.682026 5.617320 1.087777 18 H 5.707803 6.194877 5.856419 6.398113 1.090019 19 O 4.897329 4.928578 5.089386 5.843068 2.423917 20 O 5.153399 5.204907 5.073971 6.178994 2.821079 21 O 2.440570 3.368985 2.800760 2.639922 3.142078 22 O 2.872956 3.888127 2.661503 3.176617 3.240591 23 H 2.949307 4.029264 2.676576 2.956104 4.188231 16 17 18 19 20 16 H 0.000000 17 H 1.765265 0.000000 18 H 1.773791 1.773266 0.000000 19 O 3.375182 2.689028 2.643021 0.000000 20 O 3.825926 2.550671 3.144696 1.297566 0.000000 21 O 2.468153 3.535074 4.081200 4.467525 4.924093 22 O 2.626499 3.191973 4.254083 4.796996 4.890927 23 H 3.499634 4.132869 5.181622 5.708895 5.790585 21 22 23 21 O 0.000000 22 O 1.426777 0.000000 23 H 1.871552 0.961927 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 1.193108 -0.988193 2.181925 2 6 0 1.233472 0.042652 1.829031 3 1 0 0.425985 0.606538 2.292854 4 1 0 2.178557 0.480755 2.146951 5 6 0 1.110136 0.114862 0.318276 6 6 0 -0.046255 -0.722765 -0.235180 7 1 0 0.224559 -1.774543 -0.118974 8 1 0 -0.143094 -0.536512 -1.304007 9 6 0 -1.402648 -0.542670 0.437265 10 1 0 -1.312549 -0.734900 1.508951 11 6 0 -2.446237 -1.479964 -0.147215 12 1 0 -2.153214 -2.516524 0.016000 13 1 0 -2.550153 -1.325012 -1.220558 14 1 0 -3.411798 -1.318132 0.331356 15 6 0 1.131845 1.544775 -0.187712 16 1 0 0.247166 2.070443 0.162720 17 1 0 1.135620 1.561758 -1.275350 18 1 0 2.020842 2.058108 0.178779 19 8 0 2.360787 -0.543883 -0.136881 20 8 0 2.468534 -0.607538 -1.428397 21 8 0 -1.855382 0.810718 0.452824 22 8 0 -2.018892 1.261996 -0.890792 23 1 0 -2.977276 1.304530 -0.961464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775107 0.8235301 0.7943565 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 607.8545994285 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 = 607.8381463532 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 0.000010 -0.000054 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185396371 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.000000476 -0.000000356 0.000000845 2 6 0.000006519 -0.000003320 0.000002624 3 1 0.000001894 0.000002127 -0.000001014 4 1 0.000003733 0.000001992 0.000002920 5 6 0.000017507 -0.000010286 -0.000021362 6 6 -0.000004958 0.000004726 0.000007714 7 1 0.000002396 -0.000004676 -0.000002150 8 1 -0.000000410 -0.000000635 -0.000004224 9 6 0.000005323 -0.000011788 -0.000011202 10 1 -0.000001467 -0.000000774 0.000003705 11 6 0.000002871 -0.000000465 0.000000755 12 1 0.000000627 -0.000001951 0.000000207 13 1 -0.000000756 -0.000000463 -0.000002010 14 1 -0.000000440 -0.000000456 0.000001328 15 6 0.000001066 0.000006207 0.000003302 16 1 -0.000000762 -0.000000336 -0.000001423 17 1 0.000000455 -0.000000746 -0.000004909 18 1 0.000000511 0.000002792 0.000000391 19 8 -0.000014372 0.000008211 0.000003161 20 8 -0.000009828 0.000004640 0.000017566 21 8 -0.000010190 0.000001737 0.000015996 22 8 0.000005622 0.000006007 -0.000017479 23 1 -0.000005816 -0.000002186 0.000005258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021362 RMS 0.000006650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032649 RMS 0.000005570 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= -1.12D-07 DEPred=-9.34D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.13D-03 DXMaxT set to 6.79D-01 ITU= 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00237 0.00378 0.00384 0.00420 0.00510 Eigenvalues --- 0.00676 0.00730 0.01282 0.03377 0.03773 Eigenvalues --- 0.04053 0.04724 0.04820 0.05517 0.05582 Eigenvalues --- 0.05681 0.05684 0.05753 0.05774 0.06304 Eigenvalues --- 0.07621 0.08518 0.09144 0.12698 0.15557 Eigenvalues --- 0.15896 0.15990 0.16000 0.16001 0.16010 Eigenvalues --- 0.16022 0.16078 0.16156 0.16393 0.17379 Eigenvalues --- 0.18362 0.20079 0.21088 0.22178 0.25031 Eigenvalues --- 0.26893 0.27840 0.29302 0.29727 0.30131 Eigenvalues --- 0.31883 0.33663 0.33935 0.34081 0.34120 Eigenvalues --- 0.34138 0.34185 0.34248 0.34302 0.34310 Eigenvalues --- 0.34540 0.34571 0.35355 0.36433 0.36645 Eigenvalues --- 0.42567 0.52514 0.54980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.77104706D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91887 0.05356 0.01963 0.01009 -0.00216 Iteration 1 RMS(Cart)= 0.00012578 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 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R2 2.05723 0.00000 0.00001 -0.00001 -0.00001 2.05722 R3 2.05815 0.00000 0.00001 0.00000 0.00001 2.05816 R4 2.86766 0.00001 -0.00001 0.00004 0.00003 2.86769 R5 2.89392 0.00001 0.00000 0.00002 0.00002 2.89394 R6 2.86663 0.00001 -0.00001 0.00004 0.00003 2.86666 R7 2.80625 -0.00003 0.00002 -0.00013 -0.00012 2.80614 R8 2.06411 0.00001 0.00001 0.00000 0.00001 2.06412 R9 2.05838 0.00000 0.00001 0.00000 0.00001 2.05839 R10 2.88108 0.00000 0.00001 -0.00001 -0.00001 2.88108 R11 2.06455 0.00000 0.00000 0.00001 0.00001 2.06456 R12 2.87165 0.00000 0.00000 0.00000 0.00000 2.87165 R13 2.69700 0.00001 0.00000 0.00003 0.00003 2.69703 R14 2.05881 0.00000 0.00000 -0.00001 0.00000 2.05881 R15 2.05874 0.00000 0.00001 0.00000 0.00000 2.05874 R16 2.05931 0.00000 0.00001 -0.00001 0.00000 2.05930 R17 2.05432 0.00000 0.00001 -0.00001 -0.00001 2.05431 R18 2.05560 0.00000 0.00000 0.00000 0.00001 2.05561 R19 2.05984 0.00000 0.00001 -0.00001 0.00000 2.05984 R20 2.45204 -0.00002 0.00000 -0.00003 -0.00002 2.45202 R21 2.69622 0.00001 0.00000 0.00005 0.00005 2.69627 R22 1.81778 0.00000 0.00001 -0.00002 0.00000 1.81778 A1 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A2 1.89437 0.00000 0.00000 -0.00001 -0.00001 1.89436 A3 1.94357 0.00000 0.00000 0.00003 0.00002 1.94359 A4 1.88696 0.00000 0.00000 -0.00001 -0.00001 1.88694 A5 1.91690 0.00000 -0.00001 0.00000 -0.00001 1.91689 A6 1.91983 0.00000 0.00001 -0.00001 0.00000 1.91983 A7 1.97702 0.00001 0.00001 0.00003 0.00004 1.97706 A8 1.95602 0.00000 0.00001 0.00002 0.00002 1.95604 A9 1.78808 0.00000 -0.00001 -0.00002 -0.00003 1.78806 A10 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A11 1.85724 0.00000 -0.00001 -0.00001 -0.00002 1.85722 A12 1.87953 0.00000 -0.00001 -0.00001 -0.00002 1.87952 A13 1.87655 -0.00001 0.00001 -0.00003 -0.00002 1.87653 A14 1.90523 -0.00001 0.00000 -0.00001 -0.00001 1.90522 A15 2.03509 0.00002 -0.00001 0.00009 0.00008 2.03517 A16 1.86616 0.00000 0.00000 -0.00003 -0.00003 1.86613 A17 1.86231 0.00000 0.00001 -0.00002 -0.00001 1.86230 A18 1.91081 -0.00001 0.00000 -0.00001 -0.00001 1.91080 A19 1.91612 0.00000 0.00001 0.00001 0.00001 1.91613 A20 1.94816 0.00000 -0.00001 0.00001 0.00001 1.94817 A21 1.98127 0.00001 0.00000 0.00001 0.00001 1.98129 A22 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A23 1.75414 0.00000 0.00000 -0.00003 -0.00003 1.75412 A24 1.95115 0.00000 0.00000 -0.00002 -0.00002 1.95113 A25 1.92252 0.00000 0.00000 0.00001 0.00001 1.92253 A26 1.93555 0.00000 0.00000 0.00001 0.00001 1.93556 A27 1.92621 0.00000 0.00000 -0.00002 -0.00002 1.92620 A28 1.88449 0.00000 0.00000 0.00001 0.00001 1.88450 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.90396 0.00000 0.00000 -0.00001 -0.00001 1.90395 A31 1.91414 0.00000 0.00000 0.00001 0.00001 1.91415 A32 1.92653 0.00000 0.00000 -0.00002 -0.00002 1.92651 A33 1.92137 0.00000 0.00000 0.00001 0.00001 1.92138 A34 1.89398 0.00000 0.00000 0.00001 0.00001 1.89399 A35 1.90457 0.00000 0.00000 0.00000 0.00001 1.90457 A36 1.90286 0.00000 0.00000 -0.00001 -0.00001 1.90286 A37 1.97879 -0.00002 -0.00002 -0.00006 -0.00008 1.97871 A38 1.90289 0.00000 0.00000 -0.00002 -0.00001 1.90288 A39 1.76945 -0.00001 -0.00001 -0.00004 -0.00005 1.76940 D1 0.83844 0.00000 -0.00001 -0.00014 -0.00015 0.83829 D2 3.11834 0.00000 0.00001 -0.00010 -0.00009 3.11825 D3 -1.15476 0.00000 0.00000 -0.00012 -0.00012 -1.15488 D4 -1.26900 0.00000 0.00000 -0.00015 -0.00016 -1.26916 D5 1.01090 0.00000 0.00002 -0.00012 -0.00010 1.01079 D6 3.02099 0.00000 0.00001 -0.00014 -0.00013 3.02086 D7 2.93935 0.00000 -0.00001 -0.00013 -0.00014 2.93921 D8 -1.06394 0.00000 0.00002 -0.00010 -0.00009 -1.06402 D9 0.94615 0.00000 0.00001 -0.00012 -0.00011 0.94604 D10 -1.23238 0.00000 0.00005 -0.00006 -0.00001 -1.23239 D11 3.03237 0.00000 0.00005 0.00000 0.00004 3.03242 D12 0.85642 0.00000 0.00006 -0.00005 0.00001 0.85643 D13 2.78736 0.00000 0.00003 -0.00010 -0.00008 2.78728 D14 0.76892 0.00000 0.00002 -0.00005 -0.00002 0.76890 D15 -1.40703 0.00000 0.00004 -0.00009 -0.00006 -1.40708 D16 0.71888 0.00000 0.00004 -0.00007 -0.00004 0.71884 D17 -1.29955 0.00000 0.00003 -0.00002 0.00002 -1.29954 D18 2.80768 0.00000 0.00005 -0.00007 -0.00002 2.80766 D19 -1.14773 0.00000 0.00001 -0.00023 -0.00022 -1.14795 D20 3.04955 0.00000 0.00001 -0.00023 -0.00022 3.04934 D21 0.94803 0.00000 0.00001 -0.00021 -0.00020 0.94783 D22 1.12619 0.00000 0.00003 -0.00018 -0.00015 1.12604 D23 -0.95972 0.00000 0.00004 -0.00018 -0.00014 -0.95986 D24 -3.06124 0.00000 0.00003 -0.00016 -0.00013 -3.06137 D25 -3.10130 0.00000 0.00002 -0.00021 -0.00019 -3.10149 D26 1.09598 0.00000 0.00002 -0.00021 -0.00018 1.09580 D27 -1.00554 0.00000 0.00002 -0.00019 -0.00017 -1.00571 D28 3.13214 0.00000 0.00003 0.00003 0.00006 3.13220 D29 1.05283 0.00000 0.00003 0.00001 0.00004 1.05287 D30 -1.08605 0.00000 0.00003 0.00003 0.00006 -1.08600 D31 -0.97501 0.00000 -0.00003 0.00006 0.00003 -0.97499 D32 -3.08633 0.00000 -0.00003 0.00002 0.00000 -3.08633 D33 0.97250 0.00000 -0.00002 0.00003 0.00001 0.97251 D34 1.12141 0.00000 -0.00002 0.00006 0.00004 1.12145 D35 -0.98990 0.00000 -0.00001 0.00003 0.00001 -0.98988 D36 3.06893 0.00000 -0.00001 0.00003 0.00002 3.06895 D37 3.13506 0.00000 -0.00002 0.00001 -0.00001 3.13505 D38 1.02374 0.00000 -0.00001 -0.00002 -0.00003 1.02371 D39 -1.20062 0.00000 -0.00001 -0.00002 -0.00002 -1.20064 D40 1.07844 0.00000 0.00001 0.00001 0.00002 1.07846 D41 -1.00671 0.00000 0.00001 -0.00001 0.00000 -1.00671 D42 -3.11867 0.00000 0.00001 0.00001 0.00001 -3.11866 D43 -1.04094 0.00000 0.00001 -0.00001 -0.00001 -1.04095 D44 -3.12609 0.00000 0.00001 -0.00004 -0.00003 -3.12612 D45 1.04513 0.00000 0.00001 -0.00002 -0.00002 1.04512 D46 -2.96423 0.00000 0.00000 0.00002 0.00003 -2.96421 D47 1.23380 0.00000 0.00001 0.00000 0.00000 1.23381 D48 -0.87816 0.00000 0.00000 0.00002 0.00002 -0.87814 D49 1.08317 0.00000 -0.00001 0.00004 0.00004 1.08321 D50 3.12764 0.00000 0.00000 0.00004 0.00004 3.12769 D51 -1.13964 0.00000 0.00000 0.00003 0.00004 -1.13960 D52 1.89229 0.00000 0.00012 0.00029 0.00042 1.89270 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-8.135596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R6 R(5,15) 1.517 -DE/DX = 0.0 ! ! R7 R(5,19) 1.485 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5246 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5196 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4272 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0894 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.09 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4268 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9619 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9268 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5393 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3585 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1146 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.83 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9983 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2751 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0716 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.4497 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.944 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4123 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.6894 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5187 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1618 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6023 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9231 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7024 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4813 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7855 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.6216 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.5187 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.99 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.5049 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.7925 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1521 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.8989 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3639 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9734 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2891 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0889 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.672 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3821 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0866 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5172 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1237 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0261 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3763 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.0276 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3821 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.039 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.6676 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.1627 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.7084 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.9201 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.0898 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.4123 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.9592 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.2105 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -70.6101 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 173.7422 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 49.0694 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 159.7037 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 44.056 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -80.6168 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 41.1888 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -74.4589 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 160.8683 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.7599 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.7266 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.3181 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.5258 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.9877 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.3962 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.6914 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.7951 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.6134 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 179.4583 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 60.3227 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.2263 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.8642 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8334 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 55.72 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.2523 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.7169 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 175.8365 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.6254 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.6562 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -68.7904 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.7901 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.6803 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.6868 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.6414 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.1118 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.8817 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -169.8381 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 70.6916 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -50.3149 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 62.0612 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 179.2006 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.2964 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 108.4201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.219855 -1.329721 1.999240 2 6 0 1.261309 -0.256079 1.813823 3 1 0 0.463108 0.229792 2.372338 4 1 0 2.212894 0.122805 2.184131 5 6 0 1.118594 0.055390 0.335505 6 6 0 -0.049577 -0.679855 -0.327793 7 1 0 0.216900 -1.737659 -0.383665 8 1 0 -0.159376 -0.326012 -1.352098 9 6 0 -1.396023 -0.604153 0.383379 10 1 0 -1.292959 -0.964327 1.409651 11 6 0 -2.452362 -1.433262 -0.327917 12 1 0 -2.162979 -2.483577 -0.335271 13 1 0 -2.569471 -1.109582 -1.361546 14 1 0 -3.410658 -1.346151 0.183559 15 6 0 1.141602 1.547401 0.062513 16 1 0 0.264519 2.013795 0.504088 17 1 0 1.131222 1.736763 -1.008605 18 1 0 2.038157 1.993043 0.493481 19 8 0 2.359502 -0.527017 -0.235624 20 8 0 2.449964 -0.385268 -1.522248 21 8 0 -1.841003 0.731144 0.619695 22 8 0 -2.019596 1.390488 -0.632927 23 1 0 -2.978573 1.446953 -0.682710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090323 0.000000 3 H 1.773118 1.088639 0.000000 4 H 1.769221 1.089125 1.763127 0.000000 5 C 2.167210 1.517499 2.146803 2.149292 0.000000 6 C 2.729261 2.546474 2.894998 3.474593 1.531396 7 H 2.617359 2.848653 3.395149 3.746851 2.131967 8 H 3.760475 3.470777 3.816782 4.281823 2.150971 9 C 3.159157 3.037884 2.847418 4.098226 2.600113 10 H 2.606792 2.681279 2.331622 3.751357 2.830053 11 C 4.348743 4.445691 4.307794 5.522349 3.925295 12 H 4.269063 4.615854 4.646488 5.682330 4.202977 13 H 5.069747 5.048397 4.993230 6.079606 4.223620 14 H 4.973793 5.066882 4.720213 6.146906 4.743578 15 C 3.469130 2.516735 2.744401 2.770992 1.516954 16 H 3.785135 2.803805 2.590842 3.192890 2.143178 17 H 4.296313 3.457519 3.761397 3.737436 2.152627 18 H 3.738674 2.721276 3.019923 2.527176 2.150593 19 O 2.633960 2.340869 3.312180 2.509777 1.485005 20 O 3.847861 3.543862 4.415166 3.748544 2.327654 21 O 3.939437 3.467692 2.938033 4.387666 3.049036 22 O 4.982156 4.411588 4.067266 5.239924 3.545219 23 H 5.703470 5.206687 4.760248 6.076468 4.445220 6 7 8 9 10 6 C 0.000000 7 H 1.092282 0.000000 8 H 1.089247 1.752767 0.000000 9 C 1.524604 2.115352 2.149079 0.000000 10 H 2.155374 2.468542 3.052821 1.092512 0.000000 11 C 2.518134 2.687141 2.744583 1.519610 2.140854 12 H 2.778478 2.494505 3.115036 2.153349 2.471802 13 H 2.757386 3.019038 2.534291 2.162684 3.054524 14 H 3.464434 3.692452 3.737615 2.156210 2.476639 15 C 2.555761 3.441768 2.683904 3.342406 3.748419 16 H 2.836623 3.855357 3.016589 3.102519 3.480660 17 H 2.774496 3.646661 2.457370 3.715437 4.361250 18 H 3.489628 4.243171 3.689624 4.307104 4.547718 19 O 2.415680 2.465423 2.762546 3.806978 4.029720 20 O 2.785894 2.848142 2.615553 4.297784 4.789657 21 O 2.469385 3.366999 2.798824 1.427190 1.949104 22 O 2.874092 3.853485 2.631349 2.323858 3.200825 23 H 3.637073 4.521308 3.396963 2.801436 3.610199 11 12 13 14 15 11 C 0.000000 12 H 1.089476 0.000000 13 H 1.089437 1.762481 0.000000 14 H 1.089737 1.766247 1.775081 0.000000 15 C 4.685441 5.227549 4.781167 5.395402 0.000000 16 H 4.467200 5.179152 4.611678 4.989880 1.087100 17 H 4.832645 5.395961 4.682026 5.617320 1.087777 18 H 5.707803 6.194877 5.856419 6.398113 1.090019 19 O 4.897329 4.928578 5.089386 5.843068 2.423917 20 O 5.153399 5.204907 5.073971 6.178994 2.821079 21 O 2.440570 3.368985 2.800760 2.639922 3.142078 22 O 2.872956 3.888127 2.661503 3.176617 3.240591 23 H 2.949307 4.029264 2.676576 2.956104 4.188231 16 17 18 19 20 16 H 0.000000 17 H 1.765265 0.000000 18 H 1.773791 1.773266 0.000000 19 O 3.375182 2.689028 2.643021 0.000000 20 O 3.825926 2.550671 3.144696 1.297566 0.000000 21 O 2.468153 3.535074 4.081200 4.467525 4.924093 22 O 2.626499 3.191973 4.254083 4.796996 4.890927 23 H 3.499634 4.132869 5.181622 5.708895 5.790585 21 22 23 21 O 0.000000 22 O 1.426777 0.000000 23 H 1.871552 0.961927 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 1.193108 -0.988193 2.181925 2 6 0 1.233472 0.042652 1.829031 3 1 0 0.425985 0.606538 2.292854 4 1 0 2.178557 0.480755 2.146951 5 6 0 1.110136 0.114862 0.318276 6 6 0 -0.046255 -0.722765 -0.235180 7 1 0 0.224559 -1.774543 -0.118974 8 1 0 -0.143094 -0.536512 -1.304007 9 6 0 -1.402648 -0.542670 0.437265 10 1 0 -1.312549 -0.734900 1.508951 11 6 0 -2.446237 -1.479964 -0.147215 12 1 0 -2.153214 -2.516524 0.016000 13 1 0 -2.550153 -1.325012 -1.220558 14 1 0 -3.411798 -1.318132 0.331356 15 6 0 1.131845 1.544775 -0.187712 16 1 0 0.247166 2.070443 0.162720 17 1 0 1.135620 1.561758 -1.275350 18 1 0 2.020842 2.058108 0.178779 19 8 0 2.360787 -0.543883 -0.136881 20 8 0 2.468534 -0.607538 -1.428397 21 8 0 -1.855382 0.810718 0.452824 22 8 0 -2.018892 1.261996 -0.890792 23 1 0 -2.977276 1.304530 -0.961464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775107 0.8235301 0.7943565 ********************************************************************** 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 -- -19.36125 -19.32159 -19.31866 -19.31160 -10.36008 Alpha occ. eigenvalues -- -10.35559 -10.29254 -10.28815 -10.28647 -10.27258 Alpha occ. eigenvalues -- -1.29746 -1.24485 -1.03046 -0.98787 -0.89299 Alpha occ. eigenvalues -- -0.86018 -0.80294 -0.79916 -0.71413 -0.67141 Alpha occ. eigenvalues -- -0.62091 -0.60209 -0.60067 -0.58826 -0.57368 Alpha occ. eigenvalues -- -0.55664 -0.53328 -0.51993 -0.51188 -0.48942 Alpha occ. eigenvalues -- -0.48261 -0.47882 -0.46980 -0.46189 -0.44315 Alpha occ. eigenvalues -- -0.42970 -0.42316 -0.39663 -0.36785 -0.35493 Alpha occ. eigenvalues -- -0.35177 Alpha virt. eigenvalues -- 0.02430 0.03310 0.03717 0.04145 0.04968 Alpha virt. eigenvalues -- 0.05255 0.05782 0.05971 0.06676 0.07471 Alpha virt. eigenvalues -- 0.07494 0.08222 0.09051 0.09423 0.10227 Alpha virt. eigenvalues -- 0.10648 0.10902 0.11589 0.11702 0.12443 Alpha virt. eigenvalues -- 0.12623 0.13416 0.13542 0.14145 0.14278 Alpha virt. eigenvalues -- 0.14604 0.14892 0.15392 0.15526 0.15810 Alpha virt. eigenvalues -- 0.16879 0.17376 0.17487 0.17663 0.18180 Alpha virt. eigenvalues -- 0.18883 0.18967 0.19969 0.20498 0.20775 Alpha virt. eigenvalues -- 0.21806 0.22145 0.22456 0.22971 0.23361 Alpha virt. eigenvalues -- 0.23653 0.24455 0.24473 0.24920 0.25626 Alpha virt. eigenvalues -- 0.25792 0.26730 0.27442 0.27778 0.27977 Alpha virt. eigenvalues -- 0.28386 0.28463 0.29005 0.29360 0.29484 Alpha virt. eigenvalues -- 0.30360 0.30483 0.31004 0.31282 0.32077 Alpha virt. eigenvalues -- 0.32360 0.32878 0.33523 0.33783 0.34472 Alpha virt. eigenvalues -- 0.34944 0.35562 0.36168 0.36791 0.36851 Alpha virt. eigenvalues -- 0.37077 0.37408 0.37891 0.38121 0.38347 Alpha virt. eigenvalues -- 0.39443 0.39963 0.40392 0.40664 0.40999 Alpha virt. eigenvalues -- 0.41380 0.41554 0.41826 0.42491 0.42976 Alpha virt. eigenvalues -- 0.43330 0.43686 0.43750 0.44206 0.44771 Alpha virt. eigenvalues -- 0.45129 0.45852 0.45895 0.47073 0.47674 Alpha virt. eigenvalues -- 0.48162 0.48354 0.48997 0.49650 0.49829 Alpha virt. eigenvalues -- 0.49873 0.50480 0.50990 0.51466 0.51635 Alpha virt. eigenvalues -- 0.52445 0.52770 0.53072 0.53423 0.54230 Alpha virt. eigenvalues -- 0.54570 0.54832 0.55495 0.55682 0.56653 Alpha virt. eigenvalues -- 0.57360 0.57908 0.58423 0.58780 0.59627 Alpha virt. eigenvalues -- 0.59847 0.60129 0.60837 0.61456 0.61707 Alpha virt. eigenvalues -- 0.62753 0.63246 0.63711 0.64293 0.64698 Alpha virt. eigenvalues -- 0.65640 0.66232 0.67160 0.67539 0.68222 Alpha virt. eigenvalues -- 0.69357 0.69627 0.70000 0.71068 0.71647 Alpha virt. eigenvalues -- 0.72086 0.72873 0.73445 0.73933 0.75196 Alpha virt. eigenvalues -- 0.75612 0.75978 0.76321 0.76406 0.76901 Alpha virt. eigenvalues -- 0.78153 0.78323 0.79113 0.79924 0.80534 Alpha virt. eigenvalues -- 0.81097 0.81684 0.82160 0.82862 0.83184 Alpha virt. eigenvalues -- 0.83416 0.83987 0.85262 0.86089 0.86328 Alpha virt. eigenvalues -- 0.86925 0.87626 0.88165 0.88684 0.89003 Alpha virt. eigenvalues -- 0.89663 0.90135 0.91146 0.91486 0.91656 Alpha virt. eigenvalues -- 0.92188 0.92695 0.92924 0.93523 0.93723 Alpha virt. eigenvalues -- 0.94728 0.94954 0.96059 0.96739 0.97307 Alpha virt. eigenvalues -- 0.97813 0.98290 0.99021 0.99697 1.00345 Alpha virt. eigenvalues -- 1.00649 1.01502 1.01995 1.02581 1.02990 Alpha virt. eigenvalues -- 1.03864 1.04303 1.04697 1.05055 1.05823 Alpha virt. eigenvalues -- 1.06447 1.07201 1.07271 1.07930 1.08703 Alpha virt. eigenvalues -- 1.09122 1.09649 1.09877 1.10441 1.11714 Alpha virt. eigenvalues -- 1.12558 1.12937 1.13487 1.14097 1.15147 Alpha virt. eigenvalues -- 1.15478 1.15714 1.16610 1.17348 1.17935 Alpha virt. eigenvalues -- 1.19105 1.19379 1.20014 1.20373 1.21199 Alpha virt. eigenvalues -- 1.22652 1.22943 1.24380 1.24570 1.25308 Alpha virt. eigenvalues -- 1.25828 1.26176 1.27018 1.27524 1.28147 Alpha virt. eigenvalues -- 1.29304 1.29700 1.30305 1.31730 1.32079 Alpha virt. eigenvalues -- 1.32583 1.33783 1.34585 1.34856 1.35651 Alpha virt. eigenvalues -- 1.36715 1.36955 1.37794 1.38194 1.39357 Alpha virt. eigenvalues -- 1.40175 1.40778 1.41442 1.41744 1.42494 Alpha virt. eigenvalues -- 1.43083 1.43777 1.44194 1.44738 1.45755 Alpha virt. eigenvalues -- 1.46505 1.47197 1.47918 1.49189 1.49387 Alpha virt. eigenvalues -- 1.50380 1.51675 1.52804 1.53068 1.53695 Alpha virt. eigenvalues -- 1.54001 1.54844 1.55304 1.55964 1.57315 Alpha virt. eigenvalues -- 1.57420 1.58003 1.58455 1.59554 1.60027 Alpha virt. eigenvalues -- 1.60580 1.60875 1.61509 1.62003 1.62768 Alpha virt. eigenvalues -- 1.63844 1.64250 1.65118 1.65964 1.66623 Alpha virt. eigenvalues -- 1.66729 1.67122 1.67958 1.68519 1.69147 Alpha virt. eigenvalues -- 1.69813 1.70619 1.71198 1.71555 1.73099 Alpha virt. eigenvalues -- 1.73423 1.74219 1.74724 1.75614 1.76712 Alpha virt. eigenvalues -- 1.77202 1.77819 1.78295 1.79347 1.80241 Alpha virt. eigenvalues -- 1.80446 1.80997 1.81582 1.82586 1.84233 Alpha virt. eigenvalues -- 1.84380 1.85631 1.85669 1.86521 1.86911 Alpha virt. eigenvalues -- 1.87892 1.88149 1.88940 1.89954 1.91231 Alpha virt. eigenvalues -- 1.91922 1.92619 1.93243 1.94165 1.95264 Alpha virt. eigenvalues -- 1.96145 1.96341 1.97239 1.98817 2.00142 Alpha virt. eigenvalues -- 2.00636 2.01013 2.01175 2.02812 2.03080 Alpha virt. eigenvalues -- 2.03625 2.04642 2.05641 2.06037 2.07254 Alpha virt. eigenvalues -- 2.08330 2.10098 2.10929 2.11320 2.11507 Alpha virt. eigenvalues -- 2.12794 2.13779 2.14966 2.15045 2.15429 Alpha virt. eigenvalues -- 2.16120 2.18134 2.19090 2.20730 2.21737 Alpha virt. eigenvalues -- 2.22703 2.23072 2.23437 2.23656 2.25169 Alpha virt. eigenvalues -- 2.25887 2.27096 2.27230 2.28234 2.30741 Alpha virt. eigenvalues -- 2.31032 2.32096 2.32158 2.32406 2.33910 Alpha virt. eigenvalues -- 2.35709 2.36571 2.36834 2.38248 2.38786 Alpha virt. eigenvalues -- 2.39609 2.40991 2.42197 2.42879 2.44607 Alpha virt. eigenvalues -- 2.45735 2.46644 2.47600 2.48380 2.50875 Alpha virt. eigenvalues -- 2.51265 2.53749 2.54461 2.55505 2.57377 Alpha virt. eigenvalues -- 2.58786 2.59789 2.60950 2.62695 2.64788 Alpha virt. eigenvalues -- 2.66441 2.68955 2.69384 2.71395 2.71785 Alpha virt. eigenvalues -- 2.73025 2.75126 2.77750 2.78919 2.79795 Alpha virt. eigenvalues -- 2.81478 2.83112 2.85386 2.86544 2.89205 Alpha virt. eigenvalues -- 2.91103 2.91694 2.94737 2.96371 2.97442 Alpha virt. eigenvalues -- 2.99105 3.01220 3.01621 3.03461 3.05219 Alpha virt. eigenvalues -- 3.07864 3.09550 3.10160 3.13074 3.14988 Alpha virt. eigenvalues -- 3.18692 3.19544 3.20051 3.23189 3.24288 Alpha virt. eigenvalues -- 3.27094 3.28441 3.29142 3.30826 3.32194 Alpha virt. eigenvalues -- 3.33382 3.35963 3.37092 3.38189 3.39696 Alpha virt. eigenvalues -- 3.40758 3.41169 3.42079 3.45583 3.46116 Alpha virt. eigenvalues -- 3.46145 3.48965 3.49544 3.50581 3.51382 Alpha virt. eigenvalues -- 3.52159 3.53442 3.54591 3.55761 3.56756 Alpha virt. eigenvalues -- 3.57751 3.58780 3.59289 3.60121 3.60848 Alpha virt. eigenvalues -- 3.62375 3.63943 3.64591 3.65437 3.66133 Alpha virt. eigenvalues -- 3.68031 3.68839 3.69244 3.69908 3.70759 Alpha virt. eigenvalues -- 3.71304 3.72917 3.73689 3.75676 3.76236 Alpha virt. eigenvalues -- 3.77079 3.78583 3.78891 3.80417 3.80664 Alpha virt. eigenvalues -- 3.82278 3.84124 3.84866 3.85767 3.87308 Alpha virt. eigenvalues -- 3.87432 3.89730 3.91159 3.92318 3.93218 Alpha virt. eigenvalues -- 3.93949 3.94991 3.96081 3.96907 3.98742 Alpha virt. eigenvalues -- 3.99418 4.00269 4.00349 4.03177 4.04083 Alpha virt. eigenvalues -- 4.04674 4.06527 4.06935 4.07691 4.08046 Alpha virt. eigenvalues -- 4.09681 4.10818 4.11494 4.12437 4.14646 Alpha virt. eigenvalues -- 4.15544 4.15689 4.17328 4.18865 4.19990 Alpha virt. eigenvalues -- 4.21789 4.22687 4.24452 4.26347 4.26793 Alpha virt. eigenvalues -- 4.27797 4.29080 4.29437 4.30864 4.31576 Alpha virt. eigenvalues -- 4.32778 4.36585 4.37401 4.38239 4.40074 Alpha virt. eigenvalues -- 4.41952 4.45109 4.46150 4.47792 4.47820 Alpha virt. eigenvalues -- 4.49182 4.51172 4.51777 4.52464 4.54135 Alpha virt. eigenvalues -- 4.55317 4.56345 4.57502 4.59096 4.59415 Alpha virt. eigenvalues -- 4.60180 4.61444 4.62410 4.63362 4.64938 Alpha virt. eigenvalues -- 4.66385 4.67348 4.67722 4.69426 4.70974 Alpha virt. eigenvalues -- 4.72047 4.72742 4.74773 4.76740 4.77657 Alpha virt. eigenvalues -- 4.78615 4.81344 4.82625 4.82860 4.84446 Alpha virt. eigenvalues -- 4.86025 4.87484 4.89025 4.89925 4.91312 Alpha virt. eigenvalues -- 4.91954 4.93295 4.96342 4.99638 5.00267 Alpha virt. eigenvalues -- 5.01827 5.02740 5.04887 5.05756 5.07301 Alpha virt. eigenvalues -- 5.08454 5.09605 5.11090 5.12216 5.14451 Alpha virt. eigenvalues -- 5.15377 5.15917 5.17193 5.18298 5.18897 Alpha virt. eigenvalues -- 5.20137 5.21689 5.22865 5.26072 5.26858 Alpha virt. eigenvalues -- 5.27777 5.29214 5.30240 5.30854 5.32535 Alpha virt. eigenvalues -- 5.33892 5.35287 5.37320 5.37717 5.39287 Alpha virt. eigenvalues -- 5.41732 5.41840 5.45796 5.47726 5.49504 Alpha virt. eigenvalues -- 5.52380 5.53298 5.55016 5.57103 5.57684 Alpha virt. eigenvalues -- 5.60614 5.62123 5.63904 5.67173 5.67372 Alpha virt. eigenvalues -- 5.70061 5.74046 5.80925 5.84792 5.85842 Alpha virt. eigenvalues -- 5.87713 5.89144 5.89746 5.90780 5.93092 Alpha virt. eigenvalues -- 5.94896 5.95971 5.96904 6.02180 6.03905 Alpha virt. eigenvalues -- 6.04541 6.08008 6.09845 6.12319 6.13352 Alpha virt. eigenvalues -- 6.15556 6.23401 6.25779 6.29317 6.31491 Alpha virt. eigenvalues -- 6.32153 6.33298 6.37992 6.41700 6.43058 Alpha virt. eigenvalues -- 6.48391 6.53001 6.54716 6.56852 6.58180 Alpha virt. eigenvalues -- 6.58882 6.62455 6.65960 6.66533 6.67581 Alpha virt. eigenvalues -- 6.70170 6.70924 6.74662 6.75286 6.78272 Alpha virt. eigenvalues -- 6.78865 6.81655 6.84379 6.85246 6.87096 Alpha virt. eigenvalues -- 6.92952 6.93969 6.94612 7.01521 7.01971 Alpha virt. eigenvalues -- 7.04115 7.04465 7.07289 7.12753 7.16119 Alpha virt. eigenvalues -- 7.18496 7.21527 7.22061 7.28522 7.31613 Alpha virt. eigenvalues -- 7.35505 7.39383 7.44469 7.51152 7.53294 Alpha virt. eigenvalues -- 7.61769 7.76006 7.84448 7.88477 8.03346 Alpha virt. eigenvalues -- 8.22551 8.35511 8.42809 13.81286 15.44119 Alpha virt. eigenvalues -- 15.74623 15.78510 17.63614 17.82878 17.97824 Alpha virt. eigenvalues -- 18.19926 18.92437 20.02611 Beta occ. eigenvalues -- -19.35215 -19.32159 -19.31866 -19.29491 -10.36042 Beta occ. eigenvalues -- -10.35561 -10.29236 -10.28814 -10.28647 -10.27239 Beta occ. eigenvalues -- -1.26874 -1.24484 -1.03030 -0.96706 -0.88419 Beta occ. eigenvalues -- -0.84753 -0.80220 -0.79819 -0.71243 -0.66447 Beta occ. eigenvalues -- -0.61446 -0.60095 -0.59578 -0.56822 -0.56116 Beta occ. eigenvalues -- -0.54778 -0.51847 -0.51209 -0.49968 -0.48622 Beta occ. eigenvalues -- -0.48125 -0.47590 -0.46258 -0.45698 -0.44248 Beta occ. eigenvalues -- -0.42328 -0.41608 -0.39634 -0.36516 -0.33613 Beta virt. eigenvalues -- -0.02095 0.02434 0.03309 0.03726 0.04161 Beta virt. eigenvalues -- 0.04981 0.05259 0.05787 0.06016 0.06716 Beta virt. eigenvalues -- 0.07481 0.07499 0.08274 0.09063 0.09441 Beta virt. eigenvalues -- 0.10246 0.10660 0.10927 0.11614 0.11732 Beta virt. eigenvalues -- 0.12476 0.12648 0.13539 0.13552 0.14161 Beta virt. eigenvalues -- 0.14363 0.14619 0.14921 0.15494 0.15553 Beta virt. eigenvalues -- 0.15900 0.17003 0.17395 0.17509 0.17696 Beta virt. eigenvalues -- 0.18199 0.18920 0.19058 0.20008 0.20635 Beta virt. eigenvalues -- 0.20801 0.21864 0.22219 0.22783 0.23048 Beta virt. eigenvalues -- 0.23658 0.23731 0.24502 0.24575 0.25028 Beta virt. eigenvalues -- 0.25735 0.25845 0.26796 0.27681 0.27848 Beta virt. eigenvalues -- 0.28132 0.28439 0.28571 0.29061 0.29502 Beta virt. eigenvalues -- 0.29730 0.30418 0.30576 0.31097 0.31314 Beta virt. eigenvalues -- 0.32309 0.32387 0.33009 0.33540 0.33799 Beta virt. eigenvalues -- 0.34505 0.34958 0.35588 0.36191 0.36832 Beta virt. eigenvalues -- 0.36900 0.37116 0.37436 0.37930 0.38133 Beta virt. eigenvalues -- 0.38350 0.39473 0.39998 0.40441 0.40681 Beta virt. eigenvalues -- 0.41012 0.41414 0.41595 0.41842 0.42525 Beta virt. eigenvalues -- 0.43014 0.43355 0.43712 0.43768 0.44207 Beta virt. eigenvalues -- 0.44825 0.45205 0.45890 0.45932 0.47115 Beta virt. eigenvalues -- 0.47685 0.48183 0.48406 0.49015 0.49688 Beta virt. eigenvalues -- 0.49836 0.49901 0.50500 0.51000 0.51480 Beta virt. eigenvalues -- 0.51657 0.52465 0.52778 0.53085 0.53441 Beta virt. eigenvalues -- 0.54252 0.54584 0.54876 0.55523 0.55757 Beta virt. eigenvalues -- 0.56681 0.57378 0.57924 0.58432 0.58803 Beta virt. eigenvalues -- 0.59661 0.59872 0.60148 0.60890 0.61498 Beta virt. eigenvalues -- 0.61791 0.62783 0.63284 0.63738 0.64316 Beta virt. eigenvalues -- 0.64731 0.65693 0.66356 0.67188 0.67609 Beta virt. eigenvalues -- 0.68245 0.69519 0.69691 0.70082 0.71079 Beta virt. eigenvalues -- 0.71683 0.72194 0.72887 0.73462 0.73961 Beta virt. eigenvalues -- 0.75245 0.75706 0.76034 0.76336 0.76486 Beta virt. eigenvalues -- 0.76935 0.78217 0.78475 0.79214 0.80117 Beta virt. eigenvalues -- 0.80611 0.81194 0.81718 0.82246 0.82874 Beta virt. eigenvalues -- 0.83226 0.83518 0.84036 0.85370 0.86167 Beta virt. eigenvalues -- 0.86371 0.86955 0.87644 0.88309 0.88736 Beta virt. eigenvalues -- 0.89042 0.89746 0.90151 0.91199 0.91615 Beta virt. eigenvalues -- 0.91692 0.92208 0.92742 0.92969 0.93577 Beta virt. eigenvalues -- 0.93759 0.94843 0.94980 0.96145 0.96834 Beta virt. eigenvalues -- 0.97380 0.97883 0.98477 0.99033 0.99810 Beta virt. eigenvalues -- 1.00407 1.00745 1.01560 1.02023 1.02654 Beta virt. eigenvalues -- 1.03045 1.03967 1.04310 1.04841 1.05114 Beta virt. eigenvalues -- 1.05875 1.06575 1.07267 1.07318 1.07973 Beta virt. eigenvalues -- 1.08840 1.09172 1.09728 1.09906 1.10482 Beta virt. eigenvalues -- 1.11720 1.12608 1.12998 1.13533 1.14108 Beta virt. eigenvalues -- 1.15187 1.15502 1.15741 1.16619 1.17356 Beta virt. eigenvalues -- 1.17964 1.19166 1.19411 1.20095 1.20441 Beta virt. eigenvalues -- 1.21275 1.22693 1.23019 1.24410 1.24604 Beta virt. eigenvalues -- 1.25331 1.25844 1.26253 1.27086 1.27554 Beta virt. eigenvalues -- 1.28167 1.29346 1.29755 1.30326 1.31780 Beta virt. eigenvalues -- 1.32118 1.32653 1.33794 1.34610 1.34905 Beta virt. eigenvalues -- 1.35683 1.36737 1.37019 1.37871 1.38256 Beta virt. eigenvalues -- 1.39365 1.40257 1.40855 1.41685 1.41798 Beta virt. eigenvalues -- 1.42660 1.43115 1.43998 1.44239 1.44796 Beta virt. eigenvalues -- 1.45863 1.46780 1.47209 1.48154 1.49247 Beta virt. eigenvalues -- 1.49521 1.50482 1.51720 1.52836 1.53165 Beta virt. eigenvalues -- 1.53769 1.54054 1.55068 1.55351 1.56003 Beta virt. eigenvalues -- 1.57377 1.57555 1.58028 1.58547 1.59604 Beta virt. eigenvalues -- 1.60061 1.60600 1.60900 1.61577 1.62029 Beta virt. eigenvalues -- 1.62805 1.63915 1.64309 1.65153 1.66034 Beta virt. eigenvalues -- 1.66664 1.66768 1.67173 1.68005 1.68559 Beta virt. eigenvalues -- 1.69203 1.69959 1.70674 1.71269 1.71628 Beta virt. eigenvalues -- 1.73133 1.73461 1.74286 1.74760 1.75659 Beta virt. eigenvalues -- 1.76795 1.77253 1.77910 1.78373 1.79394 Beta virt. eigenvalues -- 1.80309 1.80589 1.81073 1.81709 1.82752 Beta virt. eigenvalues -- 1.84267 1.84427 1.85684 1.85710 1.86614 Beta virt. eigenvalues -- 1.86956 1.87970 1.88310 1.89011 1.89974 Beta virt. eigenvalues -- 1.91320 1.92036 1.92674 1.93326 1.94235 Beta virt. eigenvalues -- 1.95319 1.96291 1.96501 1.97284 1.98895 Beta virt. eigenvalues -- 2.00238 2.00767 2.01081 2.01418 2.02954 Beta virt. eigenvalues -- 2.03228 2.03836 2.04874 2.05747 2.06186 Beta virt. eigenvalues -- 2.07410 2.08531 2.10199 2.11060 2.11411 Beta virt. eigenvalues -- 2.11890 2.12913 2.13909 2.15305 2.15357 Beta virt. eigenvalues -- 2.15607 2.16423 2.18288 2.19218 2.21651 Beta virt. eigenvalues -- 2.22033 2.22875 2.23188 2.23613 2.23953 Beta virt. eigenvalues -- 2.25539 2.26174 2.27189 2.27727 2.28522 Beta virt. eigenvalues -- 2.30838 2.31535 2.32183 2.32329 2.32762 Beta virt. eigenvalues -- 2.34174 2.35956 2.36706 2.37441 2.38382 Beta virt. eigenvalues -- 2.39120 2.39961 2.41156 2.42380 2.43059 Beta virt. eigenvalues -- 2.44902 2.45827 2.46978 2.47781 2.48562 Beta virt. eigenvalues -- 2.51107 2.51471 2.53945 2.54577 2.55700 Beta virt. eigenvalues -- 2.57757 2.58883 2.60035 2.61381 2.63001 Beta virt. eigenvalues -- 2.65035 2.66609 2.69344 2.69662 2.71642 Beta virt. eigenvalues -- 2.72127 2.73337 2.75489 2.78010 2.79074 Beta virt. eigenvalues -- 2.79909 2.81548 2.83329 2.85599 2.86669 Beta virt. eigenvalues -- 2.89308 2.91219 2.91796 2.95031 2.96525 Beta virt. eigenvalues -- 2.97661 2.99232 3.01379 3.01892 3.03666 Beta virt. eigenvalues -- 3.05502 3.07990 3.09752 3.10431 3.13249 Beta virt. eigenvalues -- 3.15245 3.18902 3.19681 3.20136 3.23407 Beta virt. eigenvalues -- 3.24578 3.27662 3.28723 3.29203 3.31050 Beta virt. eigenvalues -- 3.32459 3.33839 3.36049 3.37265 3.38287 Beta virt. eigenvalues -- 3.39822 3.40823 3.41293 3.42332 3.45595 Beta virt. eigenvalues -- 3.46190 3.46242 3.49026 3.49701 3.50785 Beta virt. eigenvalues -- 3.51416 3.52300 3.53546 3.54617 3.55933 Beta virt. eigenvalues -- 3.56879 3.57807 3.58826 3.59335 3.60163 Beta virt. eigenvalues -- 3.61043 3.62415 3.64055 3.64656 3.65463 Beta virt. eigenvalues -- 3.66218 3.68094 3.68911 3.69324 3.69965 Beta virt. eigenvalues -- 3.70792 3.71368 3.72952 3.73723 3.75707 Beta virt. eigenvalues -- 3.76330 3.77111 3.78646 3.78951 3.80455 Beta virt. eigenvalues -- 3.80703 3.82333 3.84212 3.84906 3.85815 Beta virt. eigenvalues -- 3.87342 3.87489 3.89751 3.91218 3.92346 Beta virt. eigenvalues -- 3.93253 3.94007 3.95033 3.96144 3.97016 Beta virt. eigenvalues -- 3.98790 3.99491 4.00319 4.00435 4.03258 Beta virt. eigenvalues -- 4.04132 4.04729 4.06551 4.06990 4.07762 Beta virt. eigenvalues -- 4.08092 4.09739 4.10882 4.11616 4.12535 Beta virt. eigenvalues -- 4.14714 4.15628 4.15926 4.17368 4.18947 Beta virt. eigenvalues -- 4.20085 4.21899 4.22742 4.24503 4.26473 Beta virt. eigenvalues -- 4.26964 4.27838 4.29174 4.29533 4.31192 Beta virt. eigenvalues -- 4.31605 4.32834 4.36658 4.37456 4.38307 Beta virt. eigenvalues -- 4.40173 4.42003 4.45244 4.46187 4.47837 Beta virt. eigenvalues -- 4.47963 4.49408 4.51554 4.51860 4.52532 Beta virt. eigenvalues -- 4.54265 4.55366 4.56438 4.57627 4.59358 Beta virt. eigenvalues -- 4.59450 4.60668 4.61490 4.62976 4.63402 Beta virt. eigenvalues -- 4.65306 4.66479 4.67455 4.68475 4.69533 Beta virt. eigenvalues -- 4.71026 4.72729 4.73578 4.75044 4.77055 Beta virt. eigenvalues -- 4.78110 4.78756 4.81424 4.82694 4.83027 Beta virt. eigenvalues -- 4.84772 4.86307 4.87735 4.89159 4.90174 Beta virt. eigenvalues -- 4.91366 4.92411 4.93519 4.96433 4.99748 Beta virt. eigenvalues -- 5.00291 5.01940 5.02866 5.04923 5.05883 Beta virt. eigenvalues -- 5.07341 5.08518 5.09649 5.11188 5.12234 Beta virt. eigenvalues -- 5.14639 5.15540 5.16025 5.17273 5.18363 Beta virt. eigenvalues -- 5.18957 5.20287 5.21730 5.22902 5.26113 Beta virt. eigenvalues -- 5.26937 5.27831 5.29266 5.30328 5.30938 Beta virt. eigenvalues -- 5.32568 5.33911 5.35332 5.37352 5.37767 Beta virt. eigenvalues -- 5.39332 5.41763 5.41871 5.45819 5.47773 Beta virt. eigenvalues -- 5.49598 5.52449 5.53353 5.55136 5.57126 Beta virt. eigenvalues -- 5.57712 5.60656 5.62168 5.63935 5.67204 Beta virt. eigenvalues -- 5.67469 5.70089 5.74187 5.81800 5.84905 Beta virt. eigenvalues -- 5.85937 5.87946 5.89236 5.89972 5.90812 Beta virt. eigenvalues -- 5.93128 5.95105 5.96511 5.97102 6.02610 Beta virt. eigenvalues -- 6.04701 6.05019 6.08566 6.10133 6.13410 Beta virt. eigenvalues -- 6.13959 6.15593 6.23799 6.26716 6.30760 Beta virt. eigenvalues -- 6.33095 6.33697 6.36258 6.39252 6.41811 Beta virt. eigenvalues -- 6.43508 6.48512 6.53589 6.56055 6.57727 Beta virt. eigenvalues -- 6.58752 6.60798 6.62670 6.67320 6.68020 Beta virt. eigenvalues -- 6.68485 6.70737 6.71311 6.75109 6.76829 Beta virt. eigenvalues -- 6.78447 6.80163 6.81761 6.84528 6.90085 Beta virt. eigenvalues -- 6.91528 6.93256 6.94271 6.95697 7.02003 Beta virt. eigenvalues -- 7.03574 7.04510 7.06774 7.09342 7.12812 Beta virt. eigenvalues -- 7.16172 7.18809 7.23375 7.25396 7.29651 Beta virt. eigenvalues -- 7.31718 7.37458 7.40367 7.45926 7.51651 Beta virt. eigenvalues -- 7.55751 7.61932 7.76027 7.85283 7.88738 Beta virt. eigenvalues -- 8.04608 8.22566 8.35636 8.43714 13.84076 Beta virt. eigenvalues -- 15.44121 15.75071 15.79475 17.63614 17.82885 Beta virt. eigenvalues -- 17.97822 18.19942 18.92454 20.02636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.452670 0.391338 -0.016652 -0.037015 0.004161 -0.073940 2 C 0.391338 6.864130 0.328012 0.541666 -0.862012 -0.016531 3 H -0.016652 0.328012 0.431983 -0.032477 -0.095139 0.065698 4 H -0.037015 0.541666 -0.032477 0.534818 -0.131513 0.019007 5 C 0.004161 -0.862012 -0.095139 -0.131513 8.321551 -0.865248 6 C -0.073940 -0.016531 0.065698 0.019007 -0.865248 6.894004 7 H -0.045822 -0.016084 0.012183 0.001365 -0.500465 0.357268 8 H -0.001225 -0.007718 0.013006 0.000469 -0.045568 0.227002 9 C 0.007958 -0.000824 -0.001459 -0.001657 0.120551 -0.112635 10 H -0.017335 -0.040897 -0.050776 0.011811 0.064931 -0.150436 11 C 0.009597 -0.003919 -0.000458 -0.003017 0.054547 0.088777 12 H 0.002488 0.004224 -0.000159 -0.000342 -0.007511 0.005234 13 H 0.000338 -0.002535 -0.001459 -0.000097 0.015266 -0.031470 14 H 0.000113 0.005001 0.000964 0.000016 -0.016941 0.006253 15 C 0.028562 0.029898 -0.009196 -0.056944 -0.663894 -0.138023 16 H -0.005506 -0.019998 -0.003704 0.005947 0.010254 0.007675 17 H 0.001709 0.015262 -0.003608 -0.003527 -0.077677 -0.053251 18 H 0.006531 0.013190 0.005348 -0.025121 -0.206713 -0.014587 19 O 0.018919 0.010991 -0.002353 0.029756 -0.579676 0.215658 20 O -0.005594 0.015504 0.001149 -0.004013 -0.095362 0.003801 21 O -0.000660 0.007647 0.000056 0.001249 -0.068768 0.025997 22 O -0.000891 0.009690 0.005938 0.000031 -0.063855 -0.015828 23 H 0.000067 -0.002980 -0.000794 -0.000174 0.008814 0.012367 7 8 9 10 11 12 1 H -0.045822 -0.001225 0.007958 -0.017335 0.009597 0.002488 2 C -0.016084 -0.007718 -0.000824 -0.040897 -0.003919 0.004224 3 H 0.012183 0.013006 -0.001459 -0.050776 -0.000458 -0.000159 4 H 0.001365 0.000469 -0.001657 0.011811 -0.003017 -0.000342 5 C -0.500465 -0.045568 0.120551 0.064931 0.054547 -0.007511 6 C 0.357268 0.227002 -0.112635 -0.150436 0.088777 0.005234 7 H 0.907398 -0.082881 -0.054369 0.033952 -0.052516 -0.025453 8 H -0.082881 0.791858 0.008207 0.028670 -0.067199 -0.013784 9 C -0.054369 0.008207 6.070431 0.214735 -0.499293 -0.026331 10 H 0.033952 0.028670 0.214735 0.843396 -0.267115 -0.020853 11 C -0.052516 -0.067199 -0.499293 -0.267115 6.769565 0.478702 12 H -0.025453 -0.013784 -0.026331 -0.020853 0.478702 0.395259 13 H -0.008006 -0.027462 -0.044544 0.010869 0.387744 0.001078 14 H 0.002479 -0.010670 -0.011867 -0.042200 0.440645 0.012707 15 C 0.019261 -0.074293 -0.071404 0.002263 -0.001613 0.001030 16 H 0.006045 0.007800 -0.014318 0.014219 -0.005150 -0.000701 17 H 0.004631 -0.044190 0.007331 -0.001141 0.000691 -0.000073 18 H -0.001887 -0.000907 -0.006362 -0.002246 0.001679 0.000298 19 O 0.042998 0.011837 -0.020890 0.001793 -0.004628 0.000816 20 O -0.001717 -0.050670 -0.006652 -0.003520 0.000186 0.001634 21 O -0.007138 0.003445 -0.310666 0.038113 0.052392 -0.001117 22 O 0.031050 -0.019242 -0.095413 0.007798 -0.018853 -0.006191 23 H -0.000902 -0.001518 0.018454 0.003018 -0.017651 0.000870 13 14 15 16 17 18 1 H 0.000338 0.000113 0.028562 -0.005506 0.001709 0.006531 2 C -0.002535 0.005001 0.029898 -0.019998 0.015262 0.013190 3 H -0.001459 0.000964 -0.009196 -0.003704 -0.003608 0.005348 4 H -0.000097 0.000016 -0.056944 0.005947 -0.003527 -0.025121 5 C 0.015266 -0.016941 -0.663894 0.010254 -0.077677 -0.206713 6 C -0.031470 0.006253 -0.138023 0.007675 -0.053251 -0.014587 7 H -0.008006 0.002479 0.019261 0.006045 0.004631 -0.001887 8 H -0.027462 -0.010670 -0.074293 0.007800 -0.044190 -0.000907 9 C -0.044544 -0.011867 -0.071404 -0.014318 0.007331 -0.006362 10 H 0.010869 -0.042200 0.002263 0.014219 -0.001141 -0.002246 11 C 0.387744 0.440645 -0.001613 -0.005150 0.000691 0.001679 12 H 0.001078 0.012707 0.001030 -0.000701 -0.000073 0.000298 13 H 0.407976 -0.020868 0.001558 -0.000008 0.000816 0.000011 14 H -0.020868 0.399632 0.001095 -0.000258 0.000212 0.000033 15 C 0.001558 0.001095 6.878696 0.291939 0.468582 0.555653 16 H -0.000008 -0.000258 0.291939 0.405887 -0.004901 -0.063187 17 H 0.000816 0.000212 0.468582 -0.004901 0.395253 -0.006697 18 H 0.000011 0.000033 0.555653 -0.063187 -0.006697 0.525716 19 O -0.000391 -0.000057 0.074899 0.003057 0.005845 0.017830 20 O 0.000269 0.000394 0.033524 -0.006842 0.009417 0.014885 21 O 0.003699 -0.025619 0.017764 0.018103 -0.004011 -0.000140 22 O 0.024844 0.004429 0.008309 -0.022908 0.002004 0.010378 23 H 0.002654 -0.000774 0.002892 -0.000749 -0.000205 -0.000359 19 20 21 22 23 1 H 0.018919 -0.005594 -0.000660 -0.000891 0.000067 2 C 0.010991 0.015504 0.007647 0.009690 -0.002980 3 H -0.002353 0.001149 0.000056 0.005938 -0.000794 4 H 0.029756 -0.004013 0.001249 0.000031 -0.000174 5 C -0.579676 -0.095362 -0.068768 -0.063855 0.008814 6 C 0.215658 0.003801 0.025997 -0.015828 0.012367 7 H 0.042998 -0.001717 -0.007138 0.031050 -0.000902 8 H 0.011837 -0.050670 0.003445 -0.019242 -0.001518 9 C -0.020890 -0.006652 -0.310666 -0.095413 0.018454 10 H 0.001793 -0.003520 0.038113 0.007798 0.003018 11 C -0.004628 0.000186 0.052392 -0.018853 -0.017651 12 H 0.000816 0.001634 -0.001117 -0.006191 0.000870 13 H -0.000391 0.000269 0.003699 0.024844 0.002654 14 H -0.000057 0.000394 -0.025619 0.004429 -0.000774 15 C 0.074899 0.033524 0.017764 0.008309 0.002892 16 H 0.003057 -0.006842 0.018103 -0.022908 -0.000749 17 H 0.005845 0.009417 -0.004011 0.002004 -0.000205 18 H 0.017830 0.014885 -0.000140 0.010378 -0.000359 19 O 8.798629 -0.300191 0.001432 0.001987 0.000028 20 O -0.300191 8.814963 -0.000277 0.002131 -0.000003 21 O 0.001432 -0.000277 8.953279 -0.191276 0.025779 22 O 0.001987 0.002131 -0.191276 8.531353 0.080889 23 H 0.000028 -0.000003 0.025779 0.080889 0.754168 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001648 0.002440 0.004414 -0.002780 -0.003352 -0.002459 2 C 0.002440 0.004932 -0.002476 -0.002292 0.014363 -0.007209 3 H 0.004414 -0.002476 -0.004357 0.000916 0.004137 -0.003518 4 H -0.002780 -0.002292 0.000916 0.000907 -0.001174 0.001682 5 C -0.003352 0.014363 0.004137 -0.001174 -0.082347 0.052626 6 C -0.002459 -0.007209 -0.003518 0.001682 0.052626 0.067788 7 H 0.004008 -0.006272 -0.001403 -0.000384 0.000228 -0.045815 8 H 0.000880 -0.002390 -0.000315 -0.000349 -0.013734 -0.069077 9 C -0.001642 -0.001854 0.000912 -0.000042 -0.020956 0.016535 10 H 0.000724 -0.002493 -0.000119 -0.000182 -0.005651 -0.007346 11 C -0.000376 0.000975 0.000273 0.000014 -0.000003 0.005531 12 H -0.000067 -0.000186 -0.000040 0.000000 0.002428 0.000165 13 H -0.000014 0.000176 0.000048 -0.000002 0.000254 0.001481 14 H -0.000009 -0.000054 -0.000077 -0.000015 0.000046 -0.001076 15 C -0.000622 0.004117 0.001107 0.002394 0.019863 0.017354 16 H 0.000491 -0.006112 -0.001828 -0.000928 0.005016 -0.012531 17 H 0.000032 0.003679 0.000593 0.000432 0.002503 0.008762 18 H -0.000432 0.005800 0.001062 0.000798 -0.008040 0.004073 19 O -0.000366 0.007694 0.001172 0.000785 -0.016781 -0.031573 20 O -0.000096 -0.001539 -0.000181 0.000313 0.042412 0.016763 21 O 0.000249 -0.000020 -0.000198 -0.000025 0.000338 -0.000913 22 O 0.000014 -0.000267 -0.000130 0.000019 0.000539 0.000426 23 H -0.000004 -0.000041 0.000004 0.000001 0.000046 -0.000382 7 8 9 10 11 12 1 H 0.004008 0.000880 -0.001642 0.000724 -0.000376 -0.000067 2 C -0.006272 -0.002390 -0.001854 -0.002493 0.000975 -0.000186 3 H -0.001403 -0.000315 0.000912 -0.000119 0.000273 -0.000040 4 H -0.000384 -0.000349 -0.000042 -0.000182 0.000014 0.000000 5 C 0.000228 -0.013734 -0.020956 -0.005651 -0.000003 0.002428 6 C -0.045815 -0.069077 0.016535 -0.007346 0.005531 0.000165 7 H 0.019907 0.027085 0.001134 0.009033 -0.005667 -0.002775 8 H 0.027085 0.061591 0.001408 0.007456 -0.007935 -0.002129 9 C 0.001134 0.001408 0.007503 -0.006469 0.004039 0.000565 10 H 0.009033 0.007456 -0.006469 0.012398 -0.004913 -0.000658 11 C -0.005667 -0.007935 0.004039 -0.004913 0.005640 0.001066 12 H -0.002775 -0.002129 0.000565 -0.000658 0.001066 0.000812 13 H -0.000805 -0.001500 0.000076 -0.000256 0.000388 0.000109 14 H -0.002338 -0.002848 0.000249 -0.002329 0.001162 0.000683 15 C 0.003040 0.000772 -0.004439 -0.001541 -0.000004 0.000011 16 H 0.001533 0.005419 0.005008 0.001763 -0.000526 -0.000091 17 H -0.001818 -0.005426 -0.003685 -0.001032 0.000456 0.000127 18 H -0.000723 -0.002577 -0.002120 -0.000659 0.000156 0.000029 19 O 0.016584 0.014890 0.003991 0.002520 -0.000715 -0.000603 20 O -0.018442 -0.015296 -0.001610 -0.000579 0.000992 0.000267 21 O 0.000379 0.001315 -0.000683 0.000290 -0.000435 -0.000005 22 O -0.000542 -0.001243 0.000826 -0.000152 0.000392 0.000080 23 H 0.000155 0.000511 -0.000034 0.000142 -0.000135 -0.000041 13 14 15 16 17 18 1 H -0.000014 -0.000009 -0.000622 0.000491 0.000032 -0.000432 2 C 0.000176 -0.000054 0.004117 -0.006112 0.003679 0.005800 3 H 0.000048 -0.000077 0.001107 -0.001828 0.000593 0.001062 4 H -0.000002 -0.000015 0.002394 -0.000928 0.000432 0.000798 5 C 0.000254 0.000046 0.019863 0.005016 0.002503 -0.008040 6 C 0.001481 -0.001076 0.017354 -0.012531 0.008762 0.004073 7 H -0.000805 -0.002338 0.003040 0.001533 -0.001818 -0.000723 8 H -0.001500 -0.002848 0.000772 0.005419 -0.005426 -0.002577 9 C 0.000076 0.000249 -0.004439 0.005008 -0.003685 -0.002120 10 H -0.000256 -0.002329 -0.001541 0.001763 -0.001032 -0.000659 11 C 0.000388 0.001162 -0.000004 -0.000526 0.000456 0.000156 12 H 0.000109 0.000683 0.000011 -0.000091 0.000127 0.000029 13 H 0.000136 -0.000110 -0.000085 -0.000062 0.000104 0.000028 14 H -0.000110 0.007002 -0.000029 -0.000065 0.000085 0.000024 15 C -0.000085 -0.000029 -0.019166 0.007698 -0.007564 -0.004188 16 H -0.000062 -0.000065 0.007698 0.004585 -0.002701 -0.007281 17 H 0.000104 0.000085 -0.007564 -0.002701 0.001336 0.004641 18 H 0.000028 0.000024 -0.004188 -0.007281 0.004641 0.009335 19 O -0.000165 -0.000171 -0.011001 -0.003115 0.003331 0.007236 20 O 0.000212 0.000106 -0.007633 0.003477 -0.007527 -0.008576 21 O -0.000028 -0.000682 -0.000195 0.000556 -0.000347 -0.000125 22 O 0.000062 0.000463 0.000147 -0.000308 0.000108 0.000055 23 H -0.000037 -0.000200 -0.000100 0.000130 -0.000109 -0.000043 19 20 21 22 23 1 H -0.000366 -0.000096 0.000249 0.000014 -0.000004 2 C 0.007694 -0.001539 -0.000020 -0.000267 -0.000041 3 H 0.001172 -0.000181 -0.000198 -0.000130 0.000004 4 H 0.000785 0.000313 -0.000025 0.000019 0.000001 5 C -0.016781 0.042412 0.000338 0.000539 0.000046 6 C -0.031573 0.016763 -0.000913 0.000426 -0.000382 7 H 0.016584 -0.018442 0.000379 -0.000542 0.000155 8 H 0.014890 -0.015296 0.001315 -0.001243 0.000511 9 C 0.003991 -0.001610 -0.000683 0.000826 -0.000034 10 H 0.002520 -0.000579 0.000290 -0.000152 0.000142 11 C -0.000715 0.000992 -0.000435 0.000392 -0.000135 12 H -0.000603 0.000267 -0.000005 0.000080 -0.000041 13 H -0.000165 0.000212 -0.000028 0.000062 -0.000037 14 H -0.000171 0.000106 -0.000682 0.000463 -0.000200 15 C -0.011001 -0.007633 -0.000195 0.000147 -0.000100 16 H -0.003115 0.003477 0.000556 -0.000308 0.000130 17 H 0.003331 -0.007527 -0.000347 0.000108 -0.000109 18 H 0.007236 -0.008576 -0.000125 0.000055 -0.000043 19 O 0.479875 -0.176362 0.000109 -0.000119 0.000020 20 O -0.176362 0.876214 -0.000074 -0.000074 -0.000018 21 O 0.000109 -0.000074 0.000490 -0.000334 0.000115 22 O -0.000119 -0.000074 -0.000334 0.000027 0.000045 23 H 0.000020 -0.000018 0.000115 0.000045 -0.000043 Mulliken charges and spin densities: 1 2 1 H 0.280189 -0.000615 2 C -1.263057 0.010970 3 H 0.353896 -0.000005 4 H 0.149761 0.000085 5 C 1.680265 -0.007240 6 C -0.456793 0.011286 7 H 0.378607 -0.003898 8 H 0.355033 -0.003494 9 C 0.831017 -0.001288 10 H 0.320950 -0.000052 11 C -1.343113 0.000375 12 H 0.198173 -0.000253 13 H 0.279717 0.000009 14 H 0.255280 -0.000184 15 C -1.400559 -0.000064 16 H 0.377305 0.000128 17 H 0.287529 -0.004020 18 H 0.176653 -0.001525 19 O -0.328292 0.297238 20 O -0.423018 0.702751 21 O -0.539281 -0.000224 22 O -0.286373 0.000038 23 H 0.116109 -0.000018 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.479210 0.010436 5 C 1.680265 -0.007240 6 C 0.276847 0.003894 9 C 1.151967 -0.001340 11 C -0.609942 -0.000054 15 C -0.559072 -0.005481 19 O -0.328292 0.297238 20 O -0.423018 0.702751 21 O -0.539281 -0.000224 22 O -0.170264 0.000020 Electronic spatial extent (au): = 1652.0356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3511 Y= -0.4087 Z= 1.5582 Tot= 3.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6828 YY= -60.9156 ZZ= -61.7420 XY= 3.8760 XZ= 6.4441 YZ= -1.9859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2360 YY= 0.5312 ZZ= -0.2952 XY= 3.8760 XZ= 6.4441 YZ= -1.9859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.5520 YYY= -0.4543 ZZZ= -3.4525 XYY= -1.5574 XXY= 16.9409 XXZ= -1.4299 XZZ= -5.7717 YZZ= 2.5048 YYZ= -1.4962 XYZ= 2.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.2200 YYYY= -442.5191 ZZZZ= -374.9779 XXXY= -34.9022 XXXZ= 55.8928 YYYX= -25.7097 YYYZ= -2.5840 ZZZX= 2.9217 ZZZY= -4.5152 XXYY= -272.6101 XXZZ= -271.7724 YYZZ= -137.8367 XXYZ= -21.9896 YYXZ= 3.0634 ZZXY= -5.5625 N-N= 6.078381463532D+02 E-N=-2.473708994132D+03 KE= 5.340846216853D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.28983 -0.10342 -0.09668 2 C(13) -0.00105 -1.17926 -0.42079 -0.39336 3 H(1) -0.00046 -2.07615 -0.74082 -0.69253 4 H(1) -0.00013 -0.57178 -0.20403 -0.19073 5 C(13) -0.00935 -10.51082 -3.75052 -3.50603 6 C(13) 0.00274 3.08321 1.10017 1.02845 7 H(1) -0.00030 -1.34603 -0.48030 -0.44899 8 H(1) 0.00014 0.62671 0.22363 0.20905 9 C(13) -0.00090 -1.01512 -0.36222 -0.33861 10 H(1) 0.00015 0.68346 0.24387 0.22798 11 C(13) 0.00069 0.77842 0.27776 0.25965 12 H(1) -0.00001 -0.03080 -0.01099 -0.01027 13 H(1) -0.00001 -0.04494 -0.01603 -0.01499 14 H(1) 0.00005 0.22013 0.07855 0.07343 15 C(13) 0.00292 3.28480 1.17210 1.09569 16 H(1) -0.00037 -1.66898 -0.59553 -0.55671 17 H(1) -0.00011 -0.50374 -0.17975 -0.16803 18 H(1) -0.00024 -1.07535 -0.38371 -0.35870 19 O(17) 0.04003 -24.26627 -8.65881 -8.09436 20 O(17) 0.03992 -24.19780 -8.63438 -8.07152 21 O(17) -0.00002 0.01472 0.00525 0.00491 22 O(17) 0.00001 -0.00610 -0.00218 -0.00204 23 H(1) 0.00000 -0.00395 -0.00141 -0.00132 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002328 -0.004102 0.006430 2 Atom -0.001807 -0.003580 0.005387 3 Atom -0.000448 -0.001632 0.002080 4 Atom -0.004803 -0.003074 0.007878 5 Atom 0.005324 -0.003409 -0.001915 6 Atom 0.016748 -0.012277 -0.004471 7 Atom 0.007983 -0.002765 -0.005219 8 Atom 0.012969 -0.007661 -0.005308 9 Atom 0.003222 -0.001804 -0.001418 10 Atom 0.001856 -0.001657 -0.000199 11 Atom 0.002445 -0.001076 -0.001369 12 Atom 0.001583 -0.000561 -0.001022 13 Atom 0.002167 -0.001134 -0.001034 14 Atom 0.001249 -0.000669 -0.000580 15 Atom -0.009124 0.013662 -0.004538 16 Atom 0.000758 0.001436 -0.002194 17 Atom -0.001577 0.007354 -0.005777 18 Atom -0.004886 0.008680 -0.003793 19 Atom -0.258630 1.128158 -0.869528 20 Atom -0.508926 2.028763 -1.519837 21 Atom 0.001654 -0.000819 -0.000836 22 Atom 0.001868 -0.000588 -0.001280 23 Atom 0.001268 -0.000503 -0.000765 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000612 -0.004614 -0.001284 2 Atom -0.000818 -0.005870 0.003311 3 Atom -0.001061 -0.003072 0.001810 4 Atom -0.000377 -0.001394 0.004581 5 Atom -0.006582 -0.008598 0.004285 6 Atom 0.006222 0.005778 0.004950 7 Atom 0.007853 -0.004508 -0.002077 8 Atom -0.001055 0.001106 -0.000471 9 Atom -0.000092 -0.001050 0.000032 10 Atom 0.000103 -0.002263 -0.000057 11 Atom 0.001119 -0.000317 0.000039 12 Atom 0.001174 -0.000574 -0.000239 13 Atom 0.000486 0.000203 0.000043 14 Atom 0.000220 -0.000444 -0.000027 15 Atom -0.011135 -0.000488 -0.008293 16 Atom -0.004474 -0.002112 0.001620 17 Atom -0.010703 0.000416 -0.000631 18 Atom -0.001812 -0.000685 0.004865 19 Atom 1.003899 -0.022862 0.001221 20 Atom 1.840550 -0.005261 -0.024064 21 Atom -0.000971 -0.001205 0.000268 22 Atom -0.001317 0.000040 0.000249 23 Atom -0.000719 -0.000003 0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.319 -0.827 -0.773 0.7917 -0.5461 0.2739 1 H(1) Bbb -0.0042 -2.255 -0.804 -0.752 0.4680 0.8302 0.3027 Bcc 0.0086 4.573 1.632 1.526 -0.3927 -0.1115 0.9129 Baa -0.0057 -0.764 -0.273 -0.255 0.6599 -0.5486 0.5134 2 C(13) Bbb -0.0038 -0.511 -0.182 -0.171 0.5937 0.7995 0.0912 Bcc 0.0095 1.275 0.455 0.425 -0.4605 0.2447 0.8533 Baa -0.0026 -1.368 -0.488 -0.456 0.6786 -0.4106 0.6090 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.5138 0.8579 0.0059 Bcc 0.0048 2.571 0.917 0.858 -0.5249 0.3089 0.7931 Baa -0.0050 -2.668 -0.952 -0.890 0.9048 -0.3607 0.2262 4 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.4141 0.8690 -0.2709 Bcc 0.0097 5.167 1.844 1.723 -0.0989 0.3388 0.9356 Baa -0.0076 -1.024 -0.365 -0.341 0.5786 0.0782 0.8118 5 C(13) Bbb -0.0069 -0.919 -0.328 -0.307 0.2868 0.9123 -0.2923 Bcc 0.0145 1.943 0.693 0.648 0.7635 -0.4020 -0.5054 Baa -0.0150 -2.017 -0.720 -0.673 -0.1132 0.9220 -0.3703 6 C(13) Bbb -0.0048 -0.650 -0.232 -0.217 -0.3293 0.3169 0.8895 Bcc 0.0199 2.667 0.952 0.890 0.9374 0.2226 0.2677 Baa -0.0070 -3.755 -1.340 -1.253 -0.5162 0.7346 -0.4403 7 H(1) Bbb -0.0064 -3.417 -1.219 -1.140 -0.0086 0.5096 0.8604 Bcc 0.0134 7.172 2.559 2.392 0.8564 0.4479 -0.2568 Baa -0.0078 -4.154 -1.482 -1.386 0.0410 0.9848 0.1689 8 H(1) Bbb -0.0053 -2.831 -1.010 -0.944 -0.0691 -0.1659 0.9837 Bcc 0.0131 6.985 2.492 2.330 0.9968 -0.0520 0.0612 Baa -0.0018 -0.242 -0.086 -0.081 0.0020 0.9970 -0.0780 9 C(13) Bbb -0.0016 -0.221 -0.079 -0.074 0.2117 0.0758 0.9744 Bcc 0.0034 0.463 0.165 0.154 0.9773 -0.0184 -0.2109 Baa -0.0017 -0.889 -0.317 -0.297 -0.3500 0.7863 -0.5091 10 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.4137 0.6174 0.6691 Bcc 0.0033 1.770 0.631 0.590 0.8404 0.0236 -0.5414 Baa -0.0015 -0.204 -0.073 -0.068 0.2475 -0.6824 0.6877 11 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 -0.1422 0.6766 0.7225 Bcc 0.0028 0.375 0.134 0.125 0.9584 0.2767 -0.0704 Baa -0.0011 -0.610 -0.218 -0.203 0.2467 -0.1021 0.9637 12 H(1) Bbb -0.0011 -0.574 -0.205 -0.192 -0.3621 0.9127 0.1894 Bcc 0.0022 1.184 0.423 0.395 0.8989 0.3957 -0.1882 Baa -0.0012 -0.643 -0.229 -0.214 -0.1369 0.9867 -0.0878 13 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 -0.0746 0.0781 0.9941 Bcc 0.0023 1.201 0.428 0.400 0.9878 0.1427 0.0629 Baa -0.0007 -0.379 -0.135 -0.127 -0.2202 0.7790 -0.5871 14 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 0.1097 0.6179 0.7786 Bcc 0.0014 0.734 0.262 0.245 0.9693 0.1071 -0.2216 Baa -0.0151 -2.027 -0.723 -0.676 0.8242 0.4264 0.3727 15 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 -0.4584 0.1158 0.8812 Bcc 0.0205 2.748 0.981 0.917 -0.3326 0.8971 -0.2909 Baa -0.0037 -1.956 -0.698 -0.652 0.7177 0.4647 0.5186 16 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.2227 -0.5525 0.8032 Bcc 0.0064 3.409 1.216 1.137 -0.6598 0.6920 0.2930 Baa -0.0087 -4.646 -1.658 -1.550 0.8322 0.5545 0.0012 17 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 -0.0216 0.0303 0.9993 Bcc 0.0145 7.744 2.763 2.583 -0.5541 0.8316 -0.0372 Baa -0.0055 -2.922 -1.043 -0.975 0.1624 -0.3021 0.9394 18 H(1) Bbb -0.0051 -2.731 -0.975 -0.911 0.9789 0.1690 -0.1149 Bcc 0.0106 5.653 2.017 1.886 -0.1241 0.9382 0.3231 Baa -0.8744 63.273 22.577 21.106 0.2031 -0.1024 0.9738 19 O(17) Bbb -0.7805 56.474 20.151 18.838 0.8619 -0.4532 -0.2274 Bcc 1.6549 -119.746 -42.728 -39.943 0.4646 0.8855 -0.0038 Baa -1.5209 110.052 39.269 36.709 -0.1239 0.0710 0.9897 20 O(17) Bbb -1.4747 106.706 38.075 35.593 0.8766 -0.4596 0.1427 Bcc 2.9956 -216.758 -77.344 -72.303 0.4650 0.8853 -0.0053 Baa -0.0014 0.099 0.035 0.033 0.4461 0.3930 0.8041 21 O(17) Bbb -0.0011 0.078 0.028 0.026 0.0980 0.8716 -0.4803 Bcc 0.0024 -0.177 -0.063 -0.059 0.8896 -0.2931 -0.3504 Baa -0.0015 0.107 0.038 0.036 -0.2346 -0.5712 0.7866 22 O(17) Bbb -0.0010 0.070 0.025 0.023 0.3242 0.7169 0.6173 Bcc 0.0024 -0.177 -0.063 -0.059 0.9164 -0.3998 -0.0170 Baa -0.0008 -0.408 -0.146 -0.136 -0.0542 -0.1572 0.9861 23 H(1) Bbb -0.0008 -0.405 -0.144 -0.135 0.3301 0.9292 0.1662 Bcc 0.0015 0.813 0.290 0.271 0.9424 -0.3346 -0.0015 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.2198553 2,-1.3297207748,1.9992401173\C,1.2613093332,-0.256078857,1.8138229802\ H,0.4631081483,0.2297919103,2.3723378651\H,2.2128937076,0.1228054937,2 .1841308999\C,1.1185938523,0.0553904254,0.33550509\C,-0.049576504,-0.6 798551726,-0.327793438\H,0.2168996692,-1.7376590558,-0.3836649631\H,-0 .1593756351,-0.3260119176,-1.3520976864\C,-1.3960232516,-0.6041531474, 0.3833790686\H,-1.2929591707,-0.9643273723,1.4096509366\C,-2.452362163 2,-1.4332615394,-0.3279169954\H,-2.1629789901,-2.4835767262,-0.3352713 414\H,-2.5694706103,-1.1095819636,-1.3615464516\H,-3.4106582116,-1.346 1507553,0.1835594862\C,1.1416017972,1.5474005312,0.0625131569\H,0.2645 189576,2.0137947848,0.5040877883\H,1.1312218661,1.7367625081,-1.008604 552\H,2.0381567239,1.9930429185,0.4934814594\O,2.3595015825,-0.5270174 549,-0.23562447\O,2.4499643151,-0.3852680087,-1.5222479383\O,-1.841002 6077,0.7311441097,0.6196949866\O,-2.0195956218,1.3904877706,-0.6329274 757\H,-2.978572507,1.4469532932,-0.6827095231\\Version=EM64L-G09RevD.0 1\State=2-A\HF=-537.1853964\S2=0.754647\S2-1=0.\S2A=0.750014\RMSD=2.35 4e-09\RMSF=6.650e-06\Dipole=-1.3111571,-0.2515591,0.5979108\Quadrupole =-0.0181605,0.8279679,-0.8098075,2.0697505,5.1741745,-1.3521378\PG=C01 [X(C6H13O4)]\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 4 days 22 hours 8 minutes 37.1 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:44:56 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-p041.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.21985532,-1.3297207748,1.9992401173 C,0,1.2613093332,-0.256078857,1.8138229802 H,0,0.4631081483,0.2297919103,2.3723378651 H,0,2.2128937076,0.1228054937,2.1841308999 C,0,1.1185938523,0.0553904254,0.33550509 C,0,-0.049576504,-0.6798551726,-0.327793438 H,0,0.2168996692,-1.7376590558,-0.3836649631 H,0,-0.1593756351,-0.3260119176,-1.3520976864 C,0,-1.3960232516,-0.6041531474,0.3833790686 H,0,-1.2929591707,-0.9643273723,1.4096509366 C,0,-2.4523621632,-1.4332615394,-0.3279169954 H,0,-2.1629789901,-2.4835767262,-0.3352713414 H,0,-2.5694706103,-1.1095819636,-1.3615464516 H,0,-3.4106582116,-1.3461507553,0.1835594862 C,0,1.1416017972,1.5474005312,0.0625131569 H,0,0.2645189576,2.0137947848,0.5040877883 H,0,1.1312218661,1.7367625081,-1.008604552 H,0,2.0381567239,1.9930429185,0.4934814594 O,0,2.3595015825,-0.5270174549,-0.23562447 O,0,2.4499643151,-0.3852680087,-1.5222479383 O,0,-1.8410026077,0.7311441097,0.6196949866 O,0,-2.0195956218,1.3904877706,-0.6329274757 H,0,-2.978572507,1.4469532932,-0.6827095231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5314 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.517 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.485 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5246 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5196 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4272 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2976 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4268 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9268 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5393 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.3585 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1146 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.83 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9983 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.2751 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.0716 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.4497 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.944 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4123 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.6894 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5187 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.1618 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6023 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9231 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.7024 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4813 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.7855 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.6216 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.5187 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.99 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 100.5049 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.7925 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1521 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.8989 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3639 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.9734 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2891 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0889 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.672 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3821 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0866 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5172 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1237 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.0261 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.3763 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.0276 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.3821 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.039 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.6676 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.1627 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -72.7084 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.9201 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.0898 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 168.4123 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.9592 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.2105 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -70.6101 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 173.7422 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 49.0694 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 159.7037 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 44.056 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -80.6168 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 41.1888 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -74.4589 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 160.8683 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.7599 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.7266 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.3181 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 64.5258 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.9877 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.3962 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -177.6914 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.7951 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.6134 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 179.4583 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 60.3227 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -62.2263 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.8642 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.8334 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 55.72 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 64.2523 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.7169 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 175.8365 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.6254 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.6562 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -68.7904 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 61.7901 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.6803 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.6868 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.6414 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.1118 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.8817 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -169.8381 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 70.6916 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -50.3149 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 62.0612 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 179.2006 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -65.2964 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 108.4201 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 1.219855 -1.329721 1.999240 2 6 0 1.261309 -0.256079 1.813823 3 1 0 0.463108 0.229792 2.372338 4 1 0 2.212894 0.122805 2.184131 5 6 0 1.118594 0.055390 0.335505 6 6 0 -0.049577 -0.679855 -0.327793 7 1 0 0.216900 -1.737659 -0.383665 8 1 0 -0.159376 -0.326012 -1.352098 9 6 0 -1.396023 -0.604153 0.383379 10 1 0 -1.292959 -0.964327 1.409651 11 6 0 -2.452362 -1.433262 -0.327917 12 1 0 -2.162979 -2.483577 -0.335271 13 1 0 -2.569471 -1.109582 -1.361546 14 1 0 -3.410658 -1.346151 0.183559 15 6 0 1.141602 1.547401 0.062513 16 1 0 0.264519 2.013795 0.504088 17 1 0 1.131222 1.736763 -1.008605 18 1 0 2.038157 1.993043 0.493481 19 8 0 2.359502 -0.527017 -0.235624 20 8 0 2.449964 -0.385268 -1.522248 21 8 0 -1.841003 0.731144 0.619695 22 8 0 -2.019596 1.390488 -0.632927 23 1 0 -2.978573 1.446953 -0.682710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090323 0.000000 3 H 1.773118 1.088639 0.000000 4 H 1.769221 1.089125 1.763127 0.000000 5 C 2.167210 1.517499 2.146803 2.149292 0.000000 6 C 2.729261 2.546474 2.894998 3.474593 1.531396 7 H 2.617359 2.848653 3.395149 3.746851 2.131967 8 H 3.760475 3.470777 3.816782 4.281823 2.150971 9 C 3.159157 3.037884 2.847418 4.098226 2.600113 10 H 2.606792 2.681279 2.331622 3.751357 2.830053 11 C 4.348743 4.445691 4.307794 5.522349 3.925295 12 H 4.269063 4.615854 4.646488 5.682330 4.202977 13 H 5.069747 5.048397 4.993230 6.079606 4.223620 14 H 4.973793 5.066882 4.720213 6.146906 4.743578 15 C 3.469130 2.516735 2.744401 2.770992 1.516954 16 H 3.785135 2.803805 2.590842 3.192890 2.143178 17 H 4.296313 3.457519 3.761397 3.737436 2.152627 18 H 3.738674 2.721276 3.019923 2.527176 2.150593 19 O 2.633960 2.340869 3.312180 2.509777 1.485005 20 O 3.847861 3.543862 4.415166 3.748544 2.327654 21 O 3.939437 3.467692 2.938033 4.387666 3.049036 22 O 4.982156 4.411588 4.067266 5.239924 3.545219 23 H 5.703470 5.206687 4.760248 6.076468 4.445220 6 7 8 9 10 6 C 0.000000 7 H 1.092282 0.000000 8 H 1.089247 1.752767 0.000000 9 C 1.524604 2.115352 2.149079 0.000000 10 H 2.155374 2.468542 3.052821 1.092512 0.000000 11 C 2.518134 2.687141 2.744583 1.519610 2.140854 12 H 2.778478 2.494505 3.115036 2.153349 2.471802 13 H 2.757386 3.019038 2.534291 2.162684 3.054524 14 H 3.464434 3.692452 3.737615 2.156210 2.476639 15 C 2.555761 3.441768 2.683904 3.342406 3.748419 16 H 2.836623 3.855357 3.016589 3.102519 3.480660 17 H 2.774496 3.646661 2.457370 3.715437 4.361250 18 H 3.489628 4.243171 3.689624 4.307104 4.547718 19 O 2.415680 2.465423 2.762546 3.806978 4.029720 20 O 2.785894 2.848142 2.615553 4.297784 4.789657 21 O 2.469385 3.366999 2.798824 1.427190 1.949104 22 O 2.874092 3.853485 2.631349 2.323858 3.200825 23 H 3.637073 4.521308 3.396963 2.801436 3.610199 11 12 13 14 15 11 C 0.000000 12 H 1.089476 0.000000 13 H 1.089437 1.762481 0.000000 14 H 1.089737 1.766247 1.775081 0.000000 15 C 4.685441 5.227549 4.781167 5.395402 0.000000 16 H 4.467200 5.179152 4.611678 4.989880 1.087100 17 H 4.832645 5.395961 4.682026 5.617320 1.087777 18 H 5.707803 6.194877 5.856419 6.398113 1.090019 19 O 4.897329 4.928578 5.089386 5.843068 2.423917 20 O 5.153399 5.204907 5.073971 6.178994 2.821079 21 O 2.440570 3.368985 2.800760 2.639922 3.142078 22 O 2.872956 3.888127 2.661503 3.176617 3.240591 23 H 2.949307 4.029264 2.676576 2.956104 4.188231 16 17 18 19 20 16 H 0.000000 17 H 1.765265 0.000000 18 H 1.773791 1.773266 0.000000 19 O 3.375182 2.689028 2.643021 0.000000 20 O 3.825926 2.550671 3.144696 1.297566 0.000000 21 O 2.468153 3.535074 4.081200 4.467525 4.924093 22 O 2.626499 3.191973 4.254083 4.796996 4.890927 23 H 3.499634 4.132869 5.181622 5.708895 5.790585 21 22 23 21 O 0.000000 22 O 1.426777 0.000000 23 H 1.871552 0.961927 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 1.193108 -0.988193 2.181925 2 6 0 1.233472 0.042652 1.829031 3 1 0 0.425985 0.606538 2.292854 4 1 0 2.178557 0.480755 2.146951 5 6 0 1.110136 0.114862 0.318276 6 6 0 -0.046255 -0.722765 -0.235180 7 1 0 0.224559 -1.774543 -0.118974 8 1 0 -0.143094 -0.536512 -1.304007 9 6 0 -1.402648 -0.542670 0.437265 10 1 0 -1.312549 -0.734900 1.508951 11 6 0 -2.446237 -1.479964 -0.147215 12 1 0 -2.153214 -2.516524 0.016000 13 1 0 -2.550153 -1.325012 -1.220558 14 1 0 -3.411798 -1.318132 0.331356 15 6 0 1.131845 1.544775 -0.187712 16 1 0 0.247166 2.070443 0.162720 17 1 0 1.135620 1.561758 -1.275350 18 1 0 2.020842 2.058108 0.178779 19 8 0 2.360787 -0.543883 -0.136881 20 8 0 2.468534 -0.607538 -1.428397 21 8 0 -1.855382 0.810718 0.452824 22 8 0 -2.018892 1.261996 -0.890792 23 1 0 -2.977276 1.304530 -0.961464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775107 0.8235301 0.7943565 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 607.8545994285 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 = 607.8381463532 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p041.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) = -537.185396371 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.10561476D+03 **** Warning!!: The largest beta MO coefficient is 0.10534875D+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= 7.58D+01 1.31D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D+01 3.68D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.53D-01 9.79D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.86D-02 9.68D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.05D-04 1.06D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-06 8.38D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.94D-08 1.18D-05. 45 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.92D-10 7.35D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.23D-12 8.33D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.34D-14 1.16D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.85D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 536 with 72 vectors. Isotropic polarizability for W= 0.000000 93.48 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 -- -19.36125 -19.32159 -19.31866 -19.31160 -10.36008 Alpha occ. eigenvalues -- -10.35559 -10.29254 -10.28815 -10.28647 -10.27258 Alpha occ. eigenvalues -- -1.29746 -1.24485 -1.03046 -0.98787 -0.89299 Alpha occ. eigenvalues -- -0.86018 -0.80293 -0.79916 -0.71413 -0.67141 Alpha occ. eigenvalues -- -0.62091 -0.60209 -0.60067 -0.58826 -0.57368 Alpha occ. eigenvalues -- -0.55664 -0.53328 -0.51993 -0.51188 -0.48942 Alpha occ. eigenvalues -- -0.48261 -0.47882 -0.46980 -0.46189 -0.44315 Alpha occ. eigenvalues -- -0.42970 -0.42316 -0.39663 -0.36785 -0.35493 Alpha occ. eigenvalues -- -0.35177 Alpha virt. eigenvalues -- 0.02430 0.03310 0.03717 0.04145 0.04968 Alpha virt. eigenvalues -- 0.05255 0.05782 0.05971 0.06676 0.07471 Alpha virt. eigenvalues -- 0.07494 0.08222 0.09051 0.09423 0.10227 Alpha virt. eigenvalues -- 0.10648 0.10902 0.11589 0.11702 0.12443 Alpha virt. eigenvalues -- 0.12623 0.13416 0.13542 0.14145 0.14278 Alpha virt. eigenvalues -- 0.14604 0.14892 0.15392 0.15526 0.15810 Alpha virt. eigenvalues -- 0.16879 0.17376 0.17487 0.17663 0.18180 Alpha virt. eigenvalues -- 0.18883 0.18967 0.19969 0.20498 0.20775 Alpha virt. eigenvalues -- 0.21806 0.22145 0.22456 0.22971 0.23361 Alpha virt. eigenvalues -- 0.23653 0.24455 0.24473 0.24920 0.25626 Alpha virt. eigenvalues -- 0.25792 0.26730 0.27442 0.27778 0.27977 Alpha virt. eigenvalues -- 0.28386 0.28463 0.29005 0.29360 0.29484 Alpha virt. eigenvalues -- 0.30360 0.30483 0.31004 0.31282 0.32077 Alpha virt. eigenvalues -- 0.32360 0.32878 0.33523 0.33783 0.34472 Alpha virt. eigenvalues -- 0.34944 0.35562 0.36168 0.36791 0.36851 Alpha virt. eigenvalues -- 0.37077 0.37408 0.37891 0.38121 0.38347 Alpha virt. eigenvalues -- 0.39443 0.39963 0.40392 0.40664 0.40999 Alpha virt. eigenvalues -- 0.41380 0.41554 0.41826 0.42491 0.42976 Alpha virt. eigenvalues -- 0.43330 0.43686 0.43750 0.44206 0.44771 Alpha virt. eigenvalues -- 0.45129 0.45852 0.45895 0.47073 0.47674 Alpha virt. eigenvalues -- 0.48162 0.48354 0.48997 0.49650 0.49829 Alpha virt. eigenvalues -- 0.49873 0.50480 0.50990 0.51466 0.51635 Alpha virt. eigenvalues -- 0.52445 0.52770 0.53072 0.53423 0.54230 Alpha virt. eigenvalues -- 0.54570 0.54832 0.55495 0.55682 0.56653 Alpha virt. eigenvalues -- 0.57360 0.57908 0.58423 0.58780 0.59627 Alpha virt. eigenvalues -- 0.59847 0.60129 0.60837 0.61456 0.61707 Alpha virt. eigenvalues -- 0.62753 0.63246 0.63711 0.64293 0.64698 Alpha virt. eigenvalues -- 0.65640 0.66232 0.67160 0.67539 0.68222 Alpha virt. eigenvalues -- 0.69357 0.69627 0.70000 0.71068 0.71647 Alpha virt. eigenvalues -- 0.72086 0.72873 0.73445 0.73933 0.75196 Alpha virt. eigenvalues -- 0.75612 0.75978 0.76321 0.76406 0.76901 Alpha virt. eigenvalues -- 0.78153 0.78323 0.79113 0.79924 0.80534 Alpha virt. eigenvalues -- 0.81097 0.81684 0.82160 0.82862 0.83184 Alpha virt. eigenvalues -- 0.83416 0.83987 0.85262 0.86089 0.86328 Alpha virt. eigenvalues -- 0.86925 0.87626 0.88165 0.88684 0.89003 Alpha virt. eigenvalues -- 0.89663 0.90135 0.91146 0.91486 0.91656 Alpha virt. eigenvalues -- 0.92188 0.92695 0.92924 0.93523 0.93723 Alpha virt. eigenvalues -- 0.94728 0.94954 0.96059 0.96739 0.97307 Alpha virt. eigenvalues -- 0.97813 0.98290 0.99021 0.99697 1.00345 Alpha virt. eigenvalues -- 1.00649 1.01502 1.01995 1.02581 1.02990 Alpha virt. eigenvalues -- 1.03864 1.04303 1.04697 1.05055 1.05823 Alpha virt. eigenvalues -- 1.06447 1.07201 1.07271 1.07930 1.08703 Alpha virt. eigenvalues -- 1.09122 1.09649 1.09877 1.10441 1.11714 Alpha virt. eigenvalues -- 1.12558 1.12937 1.13487 1.14097 1.15147 Alpha virt. eigenvalues -- 1.15478 1.15714 1.16610 1.17348 1.17935 Alpha virt. eigenvalues -- 1.19105 1.19379 1.20014 1.20373 1.21199 Alpha virt. eigenvalues -- 1.22652 1.22943 1.24380 1.24570 1.25308 Alpha virt. eigenvalues -- 1.25828 1.26176 1.27018 1.27524 1.28147 Alpha virt. eigenvalues -- 1.29304 1.29700 1.30305 1.31730 1.32079 Alpha virt. eigenvalues -- 1.32583 1.33783 1.34585 1.34856 1.35651 Alpha virt. eigenvalues -- 1.36715 1.36955 1.37794 1.38194 1.39357 Alpha virt. eigenvalues -- 1.40175 1.40778 1.41442 1.41744 1.42494 Alpha virt. eigenvalues -- 1.43083 1.43777 1.44194 1.44738 1.45755 Alpha virt. eigenvalues -- 1.46505 1.47197 1.47918 1.49189 1.49387 Alpha virt. eigenvalues -- 1.50380 1.51675 1.52804 1.53068 1.53695 Alpha virt. eigenvalues -- 1.54001 1.54844 1.55304 1.55964 1.57315 Alpha virt. eigenvalues -- 1.57420 1.58003 1.58455 1.59554 1.60027 Alpha virt. eigenvalues -- 1.60580 1.60875 1.61509 1.62003 1.62768 Alpha virt. eigenvalues -- 1.63844 1.64250 1.65118 1.65964 1.66623 Alpha virt. eigenvalues -- 1.66729 1.67122 1.67958 1.68519 1.69147 Alpha virt. eigenvalues -- 1.69813 1.70619 1.71198 1.71555 1.73099 Alpha virt. eigenvalues -- 1.73423 1.74219 1.74724 1.75614 1.76712 Alpha virt. eigenvalues -- 1.77202 1.77819 1.78295 1.79347 1.80241 Alpha virt. eigenvalues -- 1.80446 1.80997 1.81582 1.82586 1.84233 Alpha virt. eigenvalues -- 1.84380 1.85631 1.85669 1.86521 1.86911 Alpha virt. eigenvalues -- 1.87892 1.88149 1.88940 1.89954 1.91231 Alpha virt. eigenvalues -- 1.91922 1.92619 1.93243 1.94165 1.95264 Alpha virt. eigenvalues -- 1.96145 1.96341 1.97239 1.98817 2.00142 Alpha virt. eigenvalues -- 2.00636 2.01013 2.01175 2.02812 2.03080 Alpha virt. eigenvalues -- 2.03625 2.04642 2.05641 2.06037 2.07254 Alpha virt. eigenvalues -- 2.08330 2.10098 2.10929 2.11320 2.11507 Alpha virt. eigenvalues -- 2.12794 2.13779 2.14966 2.15045 2.15429 Alpha virt. eigenvalues -- 2.16120 2.18134 2.19090 2.20730 2.21737 Alpha virt. eigenvalues -- 2.22703 2.23072 2.23437 2.23656 2.25169 Alpha virt. eigenvalues -- 2.25887 2.27096 2.27230 2.28234 2.30741 Alpha virt. eigenvalues -- 2.31032 2.32096 2.32158 2.32406 2.33910 Alpha virt. eigenvalues -- 2.35709 2.36571 2.36834 2.38248 2.38786 Alpha virt. eigenvalues -- 2.39609 2.40991 2.42197 2.42879 2.44607 Alpha virt. eigenvalues -- 2.45735 2.46644 2.47600 2.48380 2.50875 Alpha virt. eigenvalues -- 2.51265 2.53749 2.54461 2.55505 2.57377 Alpha virt. eigenvalues -- 2.58786 2.59789 2.60950 2.62695 2.64788 Alpha virt. eigenvalues -- 2.66441 2.68955 2.69384 2.71395 2.71785 Alpha virt. eigenvalues -- 2.73025 2.75126 2.77750 2.78919 2.79795 Alpha virt. eigenvalues -- 2.81478 2.83112 2.85386 2.86544 2.89205 Alpha virt. eigenvalues -- 2.91103 2.91694 2.94737 2.96371 2.97442 Alpha virt. eigenvalues -- 2.99105 3.01220 3.01621 3.03461 3.05219 Alpha virt. eigenvalues -- 3.07864 3.09550 3.10160 3.13074 3.14988 Alpha virt. eigenvalues -- 3.18692 3.19544 3.20051 3.23189 3.24288 Alpha virt. eigenvalues -- 3.27094 3.28441 3.29142 3.30826 3.32194 Alpha virt. eigenvalues -- 3.33382 3.35963 3.37092 3.38189 3.39696 Alpha virt. eigenvalues -- 3.40758 3.41169 3.42079 3.45583 3.46116 Alpha virt. eigenvalues -- 3.46145 3.48965 3.49544 3.50581 3.51382 Alpha virt. eigenvalues -- 3.52159 3.53442 3.54591 3.55761 3.56756 Alpha virt. eigenvalues -- 3.57751 3.58780 3.59289 3.60121 3.60848 Alpha virt. eigenvalues -- 3.62375 3.63943 3.64591 3.65437 3.66133 Alpha virt. eigenvalues -- 3.68031 3.68839 3.69244 3.69908 3.70759 Alpha virt. eigenvalues -- 3.71304 3.72917 3.73689 3.75676 3.76236 Alpha virt. eigenvalues -- 3.77079 3.78583 3.78891 3.80417 3.80664 Alpha virt. eigenvalues -- 3.82278 3.84124 3.84866 3.85767 3.87308 Alpha virt. eigenvalues -- 3.87432 3.89730 3.91159 3.92318 3.93218 Alpha virt. eigenvalues -- 3.93949 3.94991 3.96081 3.96907 3.98742 Alpha virt. eigenvalues -- 3.99418 4.00269 4.00349 4.03177 4.04083 Alpha virt. eigenvalues -- 4.04674 4.06527 4.06935 4.07691 4.08046 Alpha virt. eigenvalues -- 4.09681 4.10818 4.11494 4.12437 4.14646 Alpha virt. eigenvalues -- 4.15544 4.15689 4.17328 4.18865 4.19990 Alpha virt. eigenvalues -- 4.21789 4.22687 4.24452 4.26347 4.26793 Alpha virt. eigenvalues -- 4.27797 4.29080 4.29437 4.30864 4.31576 Alpha virt. eigenvalues -- 4.32778 4.36585 4.37401 4.38239 4.40074 Alpha virt. eigenvalues -- 4.41952 4.45110 4.46150 4.47792 4.47820 Alpha virt. eigenvalues -- 4.49182 4.51172 4.51777 4.52464 4.54135 Alpha virt. eigenvalues -- 4.55317 4.56345 4.57502 4.59096 4.59415 Alpha virt. eigenvalues -- 4.60180 4.61444 4.62410 4.63362 4.64938 Alpha virt. eigenvalues -- 4.66385 4.67348 4.67722 4.69426 4.70974 Alpha virt. eigenvalues -- 4.72047 4.72742 4.74773 4.76740 4.77657 Alpha virt. eigenvalues -- 4.78616 4.81344 4.82625 4.82860 4.84446 Alpha virt. eigenvalues -- 4.86025 4.87484 4.89025 4.89925 4.91312 Alpha virt. eigenvalues -- 4.91954 4.93295 4.96342 4.99638 5.00267 Alpha virt. eigenvalues -- 5.01827 5.02740 5.04887 5.05756 5.07301 Alpha virt. eigenvalues -- 5.08454 5.09605 5.11090 5.12216 5.14451 Alpha virt. eigenvalues -- 5.15377 5.15917 5.17193 5.18298 5.18897 Alpha virt. eigenvalues -- 5.20137 5.21689 5.22865 5.26072 5.26858 Alpha virt. eigenvalues -- 5.27777 5.29214 5.30240 5.30854 5.32535 Alpha virt. eigenvalues -- 5.33892 5.35287 5.37320 5.37717 5.39287 Alpha virt. eigenvalues -- 5.41732 5.41840 5.45796 5.47726 5.49504 Alpha virt. eigenvalues -- 5.52380 5.53298 5.55016 5.57103 5.57684 Alpha virt. eigenvalues -- 5.60614 5.62123 5.63904 5.67173 5.67372 Alpha virt. eigenvalues -- 5.70061 5.74046 5.80925 5.84792 5.85842 Alpha virt. eigenvalues -- 5.87713 5.89144 5.89746 5.90780 5.93092 Alpha virt. eigenvalues -- 5.94896 5.95971 5.96904 6.02180 6.03905 Alpha virt. eigenvalues -- 6.04541 6.08008 6.09845 6.12319 6.13352 Alpha virt. eigenvalues -- 6.15556 6.23401 6.25779 6.29317 6.31491 Alpha virt. eigenvalues -- 6.32153 6.33298 6.37992 6.41700 6.43058 Alpha virt. eigenvalues -- 6.48391 6.53001 6.54716 6.56852 6.58180 Alpha virt. eigenvalues -- 6.58882 6.62455 6.65960 6.66533 6.67581 Alpha virt. eigenvalues -- 6.70170 6.70924 6.74662 6.75286 6.78272 Alpha virt. eigenvalues -- 6.78865 6.81655 6.84379 6.85246 6.87096 Alpha virt. eigenvalues -- 6.92952 6.93969 6.94612 7.01521 7.01971 Alpha virt. eigenvalues -- 7.04115 7.04465 7.07289 7.12753 7.16119 Alpha virt. eigenvalues -- 7.18496 7.21527 7.22061 7.28522 7.31613 Alpha virt. eigenvalues -- 7.35505 7.39383 7.44469 7.51152 7.53294 Alpha virt. eigenvalues -- 7.61769 7.76006 7.84448 7.88477 8.03346 Alpha virt. eigenvalues -- 8.22551 8.35511 8.42809 13.81286 15.44119 Alpha virt. eigenvalues -- 15.74623 15.78510 17.63614 17.82878 17.97824 Alpha virt. eigenvalues -- 18.19926 18.92437 20.02611 Beta occ. eigenvalues -- -19.35215 -19.32159 -19.31866 -19.29491 -10.36042 Beta occ. eigenvalues -- -10.35561 -10.29236 -10.28814 -10.28647 -10.27239 Beta occ. eigenvalues -- -1.26874 -1.24484 -1.03030 -0.96706 -0.88419 Beta occ. eigenvalues -- -0.84753 -0.80220 -0.79819 -0.71243 -0.66447 Beta occ. eigenvalues -- -0.61446 -0.60095 -0.59578 -0.56822 -0.56116 Beta occ. eigenvalues -- -0.54778 -0.51847 -0.51209 -0.49968 -0.48622 Beta occ. eigenvalues -- -0.48125 -0.47590 -0.46258 -0.45698 -0.44248 Beta occ. eigenvalues -- -0.42328 -0.41608 -0.39634 -0.36516 -0.33613 Beta virt. eigenvalues -- -0.02095 0.02434 0.03309 0.03726 0.04161 Beta virt. eigenvalues -- 0.04981 0.05259 0.05787 0.06016 0.06716 Beta virt. eigenvalues -- 0.07481 0.07499 0.08274 0.09063 0.09441 Beta virt. eigenvalues -- 0.10246 0.10660 0.10927 0.11614 0.11732 Beta virt. eigenvalues -- 0.12476 0.12648 0.13539 0.13552 0.14161 Beta virt. eigenvalues -- 0.14363 0.14619 0.14921 0.15494 0.15553 Beta virt. eigenvalues -- 0.15900 0.17003 0.17395 0.17509 0.17696 Beta virt. eigenvalues -- 0.18199 0.18920 0.19058 0.20008 0.20635 Beta virt. eigenvalues -- 0.20801 0.21864 0.22219 0.22783 0.23048 Beta virt. eigenvalues -- 0.23658 0.23731 0.24502 0.24575 0.25028 Beta virt. eigenvalues -- 0.25735 0.25845 0.26796 0.27681 0.27848 Beta virt. eigenvalues -- 0.28132 0.28439 0.28571 0.29061 0.29502 Beta virt. eigenvalues -- 0.29730 0.30418 0.30576 0.31097 0.31314 Beta virt. eigenvalues -- 0.32309 0.32387 0.33009 0.33540 0.33799 Beta virt. eigenvalues -- 0.34505 0.34958 0.35588 0.36191 0.36832 Beta virt. eigenvalues -- 0.36900 0.37116 0.37436 0.37930 0.38133 Beta virt. eigenvalues -- 0.38350 0.39473 0.39998 0.40441 0.40681 Beta virt. eigenvalues -- 0.41012 0.41414 0.41595 0.41842 0.42525 Beta virt. eigenvalues -- 0.43014 0.43355 0.43712 0.43768 0.44207 Beta virt. eigenvalues -- 0.44825 0.45205 0.45890 0.45932 0.47115 Beta virt. eigenvalues -- 0.47685 0.48183 0.48406 0.49015 0.49688 Beta virt. eigenvalues -- 0.49836 0.49901 0.50500 0.51000 0.51480 Beta virt. eigenvalues -- 0.51657 0.52465 0.52778 0.53085 0.53441 Beta virt. eigenvalues -- 0.54252 0.54584 0.54876 0.55523 0.55757 Beta virt. eigenvalues -- 0.56681 0.57378 0.57924 0.58432 0.58803 Beta virt. eigenvalues -- 0.59661 0.59872 0.60148 0.60890 0.61498 Beta virt. eigenvalues -- 0.61791 0.62783 0.63284 0.63738 0.64316 Beta virt. eigenvalues -- 0.64731 0.65693 0.66356 0.67188 0.67609 Beta virt. eigenvalues -- 0.68245 0.69519 0.69691 0.70082 0.71079 Beta virt. eigenvalues -- 0.71683 0.72194 0.72887 0.73462 0.73961 Beta virt. eigenvalues -- 0.75245 0.75706 0.76034 0.76336 0.76486 Beta virt. eigenvalues -- 0.76935 0.78217 0.78475 0.79214 0.80117 Beta virt. eigenvalues -- 0.80611 0.81194 0.81718 0.82246 0.82874 Beta virt. eigenvalues -- 0.83226 0.83518 0.84036 0.85370 0.86167 Beta virt. eigenvalues -- 0.86371 0.86955 0.87644 0.88309 0.88736 Beta virt. eigenvalues -- 0.89042 0.89746 0.90151 0.91199 0.91615 Beta virt. eigenvalues -- 0.91692 0.92208 0.92742 0.92969 0.93577 Beta virt. eigenvalues -- 0.93759 0.94843 0.94980 0.96145 0.96834 Beta virt. eigenvalues -- 0.97380 0.97883 0.98477 0.99033 0.99810 Beta virt. eigenvalues -- 1.00407 1.00745 1.01560 1.02023 1.02654 Beta virt. eigenvalues -- 1.03045 1.03967 1.04310 1.04841 1.05114 Beta virt. eigenvalues -- 1.05875 1.06575 1.07267 1.07318 1.07973 Beta virt. eigenvalues -- 1.08840 1.09172 1.09728 1.09906 1.10482 Beta virt. eigenvalues -- 1.11720 1.12608 1.12998 1.13533 1.14108 Beta virt. eigenvalues -- 1.15187 1.15502 1.15741 1.16619 1.17356 Beta virt. eigenvalues -- 1.17964 1.19166 1.19411 1.20095 1.20441 Beta virt. eigenvalues -- 1.21275 1.22693 1.23019 1.24409 1.24604 Beta virt. eigenvalues -- 1.25331 1.25844 1.26253 1.27086 1.27554 Beta virt. eigenvalues -- 1.28167 1.29346 1.29755 1.30326 1.31780 Beta virt. eigenvalues -- 1.32118 1.32653 1.33794 1.34610 1.34905 Beta virt. eigenvalues -- 1.35683 1.36737 1.37019 1.37871 1.38256 Beta virt. eigenvalues -- 1.39365 1.40257 1.40855 1.41685 1.41798 Beta virt. eigenvalues -- 1.42660 1.43115 1.43998 1.44239 1.44796 Beta virt. eigenvalues -- 1.45863 1.46780 1.47209 1.48154 1.49247 Beta virt. eigenvalues -- 1.49521 1.50482 1.51720 1.52836 1.53165 Beta virt. eigenvalues -- 1.53769 1.54054 1.55068 1.55351 1.56003 Beta virt. eigenvalues -- 1.57377 1.57555 1.58028 1.58547 1.59604 Beta virt. eigenvalues -- 1.60061 1.60600 1.60900 1.61577 1.62029 Beta virt. eigenvalues -- 1.62805 1.63915 1.64309 1.65153 1.66034 Beta virt. eigenvalues -- 1.66664 1.66768 1.67173 1.68005 1.68559 Beta virt. eigenvalues -- 1.69203 1.69959 1.70674 1.71269 1.71628 Beta virt. eigenvalues -- 1.73133 1.73461 1.74286 1.74760 1.75659 Beta virt. eigenvalues -- 1.76795 1.77253 1.77910 1.78373 1.79394 Beta virt. eigenvalues -- 1.80309 1.80589 1.81073 1.81709 1.82752 Beta virt. eigenvalues -- 1.84267 1.84427 1.85684 1.85710 1.86614 Beta virt. eigenvalues -- 1.86956 1.87970 1.88310 1.89011 1.89974 Beta virt. eigenvalues -- 1.91320 1.92036 1.92674 1.93326 1.94235 Beta virt. eigenvalues -- 1.95319 1.96291 1.96501 1.97284 1.98895 Beta virt. eigenvalues -- 2.00238 2.00767 2.01081 2.01418 2.02954 Beta virt. eigenvalues -- 2.03228 2.03836 2.04874 2.05747 2.06186 Beta virt. eigenvalues -- 2.07410 2.08531 2.10199 2.11060 2.11411 Beta virt. eigenvalues -- 2.11890 2.12913 2.13909 2.15305 2.15357 Beta virt. eigenvalues -- 2.15607 2.16423 2.18288 2.19218 2.21651 Beta virt. eigenvalues -- 2.22033 2.22875 2.23188 2.23613 2.23953 Beta virt. eigenvalues -- 2.25539 2.26174 2.27189 2.27727 2.28522 Beta virt. eigenvalues -- 2.30838 2.31535 2.32183 2.32329 2.32762 Beta virt. eigenvalues -- 2.34174 2.35956 2.36706 2.37441 2.38382 Beta virt. eigenvalues -- 2.39120 2.39961 2.41156 2.42380 2.43059 Beta virt. eigenvalues -- 2.44902 2.45827 2.46978 2.47781 2.48562 Beta virt. eigenvalues -- 2.51107 2.51471 2.53945 2.54577 2.55700 Beta virt. eigenvalues -- 2.57757 2.58883 2.60035 2.61381 2.63001 Beta virt. eigenvalues -- 2.65035 2.66609 2.69344 2.69662 2.71642 Beta virt. eigenvalues -- 2.72127 2.73337 2.75489 2.78010 2.79074 Beta virt. eigenvalues -- 2.79909 2.81548 2.83329 2.85599 2.86669 Beta virt. eigenvalues -- 2.89308 2.91219 2.91796 2.95031 2.96525 Beta virt. eigenvalues -- 2.97661 2.99232 3.01379 3.01892 3.03666 Beta virt. eigenvalues -- 3.05502 3.07990 3.09752 3.10431 3.13250 Beta virt. eigenvalues -- 3.15245 3.18902 3.19681 3.20136 3.23407 Beta virt. eigenvalues -- 3.24578 3.27662 3.28723 3.29203 3.31050 Beta virt. eigenvalues -- 3.32459 3.33839 3.36049 3.37265 3.38287 Beta virt. eigenvalues -- 3.39822 3.40823 3.41293 3.42332 3.45595 Beta virt. eigenvalues -- 3.46190 3.46242 3.49026 3.49701 3.50785 Beta virt. eigenvalues -- 3.51416 3.52300 3.53546 3.54617 3.55933 Beta virt. eigenvalues -- 3.56879 3.57807 3.58826 3.59335 3.60163 Beta virt. eigenvalues -- 3.61043 3.62415 3.64055 3.64656 3.65463 Beta virt. eigenvalues -- 3.66218 3.68094 3.68911 3.69324 3.69965 Beta virt. eigenvalues -- 3.70792 3.71368 3.72952 3.73723 3.75707 Beta virt. eigenvalues -- 3.76330 3.77111 3.78646 3.78951 3.80455 Beta virt. eigenvalues -- 3.80703 3.82333 3.84212 3.84906 3.85815 Beta virt. eigenvalues -- 3.87342 3.87489 3.89751 3.91218 3.92346 Beta virt. eigenvalues -- 3.93253 3.94007 3.95033 3.96144 3.97016 Beta virt. eigenvalues -- 3.98790 3.99491 4.00319 4.00435 4.03258 Beta virt. eigenvalues -- 4.04132 4.04729 4.06551 4.06990 4.07762 Beta virt. eigenvalues -- 4.08092 4.09739 4.10882 4.11616 4.12535 Beta virt. eigenvalues -- 4.14714 4.15628 4.15926 4.17368 4.18947 Beta virt. eigenvalues -- 4.20085 4.21899 4.22742 4.24503 4.26473 Beta virt. eigenvalues -- 4.26964 4.27838 4.29174 4.29533 4.31192 Beta virt. eigenvalues -- 4.31605 4.32834 4.36658 4.37456 4.38307 Beta virt. eigenvalues -- 4.40173 4.42003 4.45244 4.46187 4.47837 Beta virt. eigenvalues -- 4.47963 4.49408 4.51554 4.51860 4.52532 Beta virt. eigenvalues -- 4.54265 4.55366 4.56438 4.57627 4.59358 Beta virt. eigenvalues -- 4.59450 4.60668 4.61490 4.62976 4.63402 Beta virt. eigenvalues -- 4.65306 4.66479 4.67455 4.68475 4.69533 Beta virt. eigenvalues -- 4.71026 4.72729 4.73578 4.75044 4.77055 Beta virt. eigenvalues -- 4.78110 4.78756 4.81424 4.82694 4.83027 Beta virt. eigenvalues -- 4.84772 4.86307 4.87735 4.89159 4.90174 Beta virt. eigenvalues -- 4.91366 4.92411 4.93519 4.96433 4.99748 Beta virt. eigenvalues -- 5.00291 5.01940 5.02866 5.04923 5.05883 Beta virt. eigenvalues -- 5.07341 5.08518 5.09649 5.11188 5.12234 Beta virt. eigenvalues -- 5.14639 5.15540 5.16025 5.17273 5.18363 Beta virt. eigenvalues -- 5.18957 5.20287 5.21730 5.22902 5.26113 Beta virt. eigenvalues -- 5.26937 5.27831 5.29266 5.30328 5.30938 Beta virt. eigenvalues -- 5.32568 5.33911 5.35332 5.37352 5.37767 Beta virt. eigenvalues -- 5.39332 5.41763 5.41871 5.45819 5.47773 Beta virt. eigenvalues -- 5.49598 5.52449 5.53353 5.55136 5.57126 Beta virt. eigenvalues -- 5.57712 5.60656 5.62168 5.63935 5.67204 Beta virt. eigenvalues -- 5.67469 5.70089 5.74187 5.81800 5.84905 Beta virt. eigenvalues -- 5.85937 5.87946 5.89236 5.89972 5.90812 Beta virt. eigenvalues -- 5.93128 5.95105 5.96511 5.97102 6.02610 Beta virt. eigenvalues -- 6.04701 6.05019 6.08566 6.10133 6.13410 Beta virt. eigenvalues -- 6.13959 6.15593 6.23799 6.26716 6.30760 Beta virt. eigenvalues -- 6.33095 6.33697 6.36258 6.39252 6.41811 Beta virt. eigenvalues -- 6.43508 6.48512 6.53589 6.56055 6.57727 Beta virt. eigenvalues -- 6.58752 6.60798 6.62670 6.67320 6.68020 Beta virt. eigenvalues -- 6.68485 6.70737 6.71311 6.75109 6.76829 Beta virt. eigenvalues -- 6.78447 6.80163 6.81761 6.84528 6.90085 Beta virt. eigenvalues -- 6.91528 6.93256 6.94271 6.95697 7.02003 Beta virt. eigenvalues -- 7.03574 7.04510 7.06774 7.09342 7.12812 Beta virt. eigenvalues -- 7.16172 7.18809 7.23375 7.25396 7.29651 Beta virt. eigenvalues -- 7.31718 7.37458 7.40367 7.45926 7.51651 Beta virt. eigenvalues -- 7.55751 7.61932 7.76027 7.85283 7.88738 Beta virt. eigenvalues -- 8.04608 8.22566 8.35636 8.43714 13.84076 Beta virt. eigenvalues -- 15.44121 15.75071 15.79475 17.63614 17.82885 Beta virt. eigenvalues -- 17.97822 18.19942 18.92454 20.02636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.452670 0.391338 -0.016652 -0.037015 0.004162 -0.073940 2 C 0.391338 6.864129 0.328012 0.541666 -0.862012 -0.016530 3 H -0.016652 0.328012 0.431983 -0.032477 -0.095139 0.065698 4 H -0.037015 0.541666 -0.032477 0.534818 -0.131513 0.019007 5 C 0.004162 -0.862012 -0.095139 -0.131513 8.321551 -0.865248 6 C -0.073940 -0.016530 0.065698 0.019007 -0.865248 6.894004 7 H -0.045822 -0.016084 0.012183 0.001365 -0.500465 0.357268 8 H -0.001225 -0.007718 0.013005 0.000469 -0.045568 0.227002 9 C 0.007958 -0.000824 -0.001459 -0.001657 0.120551 -0.112635 10 H -0.017335 -0.040897 -0.050776 0.011811 0.064931 -0.150436 11 C 0.009597 -0.003918 -0.000458 -0.003017 0.054547 0.088777 12 H 0.002488 0.004224 -0.000159 -0.000342 -0.007511 0.005234 13 H 0.000338 -0.002535 -0.001459 -0.000097 0.015266 -0.031470 14 H 0.000113 0.005001 0.000964 0.000016 -0.016941 0.006253 15 C 0.028562 0.029898 -0.009196 -0.056944 -0.663894 -0.138023 16 H -0.005506 -0.019998 -0.003704 0.005947 0.010254 0.007675 17 H 0.001709 0.015262 -0.003608 -0.003527 -0.077677 -0.053251 18 H 0.006531 0.013190 0.005348 -0.025121 -0.206713 -0.014587 19 O 0.018919 0.010991 -0.002353 0.029756 -0.579676 0.215658 20 O -0.005594 0.015504 0.001149 -0.004013 -0.095362 0.003801 21 O -0.000660 0.007647 0.000056 0.001249 -0.068768 0.025996 22 O -0.000891 0.009690 0.005938 0.000031 -0.063855 -0.015828 23 H 0.000067 -0.002980 -0.000794 -0.000174 0.008814 0.012367 7 8 9 10 11 12 1 H -0.045822 -0.001225 0.007958 -0.017335 0.009597 0.002488 2 C -0.016084 -0.007718 -0.000824 -0.040897 -0.003918 0.004224 3 H 0.012183 0.013005 -0.001459 -0.050776 -0.000458 -0.000159 4 H 0.001365 0.000469 -0.001657 0.011811 -0.003017 -0.000342 5 C -0.500465 -0.045568 0.120551 0.064931 0.054547 -0.007511 6 C 0.357268 0.227002 -0.112635 -0.150436 0.088777 0.005234 7 H 0.907398 -0.082881 -0.054369 0.033953 -0.052516 -0.025453 8 H -0.082881 0.791858 0.008207 0.028670 -0.067199 -0.013784 9 C -0.054369 0.008207 6.070431 0.214735 -0.499293 -0.026331 10 H 0.033953 0.028670 0.214735 0.843396 -0.267116 -0.020853 11 C -0.052516 -0.067199 -0.499293 -0.267116 6.769565 0.478702 12 H -0.025453 -0.013784 -0.026331 -0.020853 0.478702 0.395259 13 H -0.008006 -0.027462 -0.044544 0.010869 0.387744 0.001078 14 H 0.002479 -0.010670 -0.011867 -0.042200 0.440645 0.012707 15 C 0.019261 -0.074293 -0.071404 0.002263 -0.001613 0.001030 16 H 0.006045 0.007800 -0.014318 0.014219 -0.005150 -0.000701 17 H 0.004631 -0.044190 0.007331 -0.001141 0.000691 -0.000073 18 H -0.001887 -0.000907 -0.006362 -0.002246 0.001679 0.000298 19 O 0.042998 0.011837 -0.020890 0.001793 -0.004628 0.000816 20 O -0.001717 -0.050670 -0.006652 -0.003520 0.000186 0.001634 21 O -0.007138 0.003445 -0.310666 0.038113 0.052392 -0.001117 22 O 0.031050 -0.019242 -0.095413 0.007798 -0.018853 -0.006191 23 H -0.000902 -0.001518 0.018454 0.003018 -0.017651 0.000870 13 14 15 16 17 18 1 H 0.000338 0.000113 0.028562 -0.005506 0.001709 0.006531 2 C -0.002535 0.005001 0.029898 -0.019998 0.015262 0.013190 3 H -0.001459 0.000964 -0.009196 -0.003704 -0.003608 0.005348 4 H -0.000097 0.000016 -0.056944 0.005947 -0.003527 -0.025121 5 C 0.015266 -0.016941 -0.663894 0.010254 -0.077677 -0.206713 6 C -0.031470 0.006253 -0.138023 0.007675 -0.053251 -0.014587 7 H -0.008006 0.002479 0.019261 0.006045 0.004631 -0.001887 8 H -0.027462 -0.010670 -0.074293 0.007800 -0.044190 -0.000907 9 C -0.044544 -0.011867 -0.071404 -0.014318 0.007331 -0.006362 10 H 0.010869 -0.042200 0.002263 0.014219 -0.001141 -0.002246 11 C 0.387744 0.440645 -0.001613 -0.005150 0.000691 0.001679 12 H 0.001078 0.012707 0.001030 -0.000701 -0.000073 0.000298 13 H 0.407976 -0.020868 0.001558 -0.000008 0.000816 0.000011 14 H -0.020868 0.399632 0.001095 -0.000258 0.000212 0.000033 15 C 0.001558 0.001095 6.878696 0.291939 0.468581 0.555653 16 H -0.000008 -0.000258 0.291939 0.405887 -0.004901 -0.063186 17 H 0.000816 0.000212 0.468581 -0.004901 0.395253 -0.006697 18 H 0.000011 0.000033 0.555653 -0.063186 -0.006697 0.525716 19 O -0.000391 -0.000057 0.074899 0.003057 0.005845 0.017830 20 O 0.000269 0.000394 0.033524 -0.006842 0.009417 0.014885 21 O 0.003699 -0.025619 0.017764 0.018103 -0.004011 -0.000140 22 O 0.024844 0.004429 0.008309 -0.022908 0.002004 0.010378 23 H 0.002654 -0.000774 0.002892 -0.000749 -0.000205 -0.000359 19 20 21 22 23 1 H 0.018919 -0.005594 -0.000660 -0.000891 0.000067 2 C 0.010991 0.015504 0.007647 0.009690 -0.002980 3 H -0.002353 0.001149 0.000056 0.005938 -0.000794 4 H 0.029756 -0.004013 0.001249 0.000031 -0.000174 5 C -0.579676 -0.095362 -0.068768 -0.063855 0.008814 6 C 0.215658 0.003801 0.025996 -0.015828 0.012367 7 H 0.042998 -0.001717 -0.007138 0.031050 -0.000902 8 H 0.011837 -0.050670 0.003445 -0.019242 -0.001518 9 C -0.020890 -0.006652 -0.310666 -0.095413 0.018454 10 H 0.001793 -0.003520 0.038113 0.007798 0.003018 11 C -0.004628 0.000186 0.052392 -0.018853 -0.017651 12 H 0.000816 0.001634 -0.001117 -0.006191 0.000870 13 H -0.000391 0.000269 0.003699 0.024844 0.002654 14 H -0.000057 0.000394 -0.025619 0.004429 -0.000774 15 C 0.074899 0.033524 0.017764 0.008309 0.002892 16 H 0.003057 -0.006842 0.018103 -0.022908 -0.000749 17 H 0.005845 0.009417 -0.004011 0.002004 -0.000205 18 H 0.017830 0.014885 -0.000140 0.010378 -0.000359 19 O 8.798630 -0.300191 0.001432 0.001987 0.000028 20 O -0.300191 8.814964 -0.000277 0.002131 -0.000003 21 O 0.001432 -0.000277 8.953279 -0.191276 0.025779 22 O 0.001987 0.002131 -0.191276 8.531353 0.080889 23 H 0.000028 -0.000003 0.025779 0.080889 0.754168 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001648 0.002440 0.004414 -0.002780 -0.003352 -0.002459 2 C 0.002440 0.004932 -0.002476 -0.002292 0.014363 -0.007209 3 H 0.004414 -0.002476 -0.004357 0.000916 0.004137 -0.003518 4 H -0.002780 -0.002292 0.000916 0.000907 -0.001174 0.001682 5 C -0.003352 0.014363 0.004137 -0.001174 -0.082347 0.052625 6 C -0.002459 -0.007209 -0.003518 0.001682 0.052625 0.067788 7 H 0.004008 -0.006272 -0.001403 -0.000384 0.000228 -0.045815 8 H 0.000880 -0.002390 -0.000315 -0.000349 -0.013734 -0.069077 9 C -0.001642 -0.001854 0.000912 -0.000042 -0.020956 0.016535 10 H 0.000724 -0.002493 -0.000119 -0.000182 -0.005651 -0.007346 11 C -0.000376 0.000975 0.000273 0.000014 -0.000003 0.005531 12 H -0.000067 -0.000186 -0.000040 0.000000 0.002428 0.000165 13 H -0.000014 0.000176 0.000048 -0.000002 0.000254 0.001481 14 H -0.000009 -0.000054 -0.000077 -0.000015 0.000046 -0.001076 15 C -0.000622 0.004117 0.001107 0.002394 0.019863 0.017354 16 H 0.000491 -0.006112 -0.001828 -0.000928 0.005016 -0.012531 17 H 0.000032 0.003679 0.000593 0.000432 0.002503 0.008762 18 H -0.000432 0.005800 0.001062 0.000798 -0.008040 0.004073 19 O -0.000366 0.007694 0.001172 0.000785 -0.016781 -0.031573 20 O -0.000096 -0.001539 -0.000181 0.000313 0.042412 0.016763 21 O 0.000249 -0.000020 -0.000198 -0.000025 0.000338 -0.000913 22 O 0.000014 -0.000267 -0.000130 0.000019 0.000539 0.000426 23 H -0.000004 -0.000041 0.000004 0.000001 0.000046 -0.000382 7 8 9 10 11 12 1 H 0.004008 0.000880 -0.001642 0.000724 -0.000376 -0.000067 2 C -0.006272 -0.002390 -0.001854 -0.002493 0.000975 -0.000186 3 H -0.001403 -0.000315 0.000912 -0.000119 0.000273 -0.000040 4 H -0.000384 -0.000349 -0.000042 -0.000182 0.000014 0.000000 5 C 0.000228 -0.013734 -0.020956 -0.005651 -0.000003 0.002428 6 C -0.045815 -0.069077 0.016535 -0.007346 0.005531 0.000165 7 H 0.019907 0.027085 0.001134 0.009033 -0.005667 -0.002775 8 H 0.027085 0.061591 0.001408 0.007456 -0.007936 -0.002129 9 C 0.001134 0.001408 0.007503 -0.006469 0.004039 0.000565 10 H 0.009033 0.007456 -0.006469 0.012398 -0.004913 -0.000658 11 C -0.005667 -0.007936 0.004039 -0.004913 0.005640 0.001066 12 H -0.002775 -0.002129 0.000565 -0.000658 0.001066 0.000812 13 H -0.000805 -0.001500 0.000076 -0.000256 0.000388 0.000109 14 H -0.002338 -0.002848 0.000249 -0.002329 0.001162 0.000683 15 C 0.003040 0.000772 -0.004439 -0.001541 -0.000004 0.000011 16 H 0.001533 0.005419 0.005008 0.001763 -0.000526 -0.000091 17 H -0.001818 -0.005426 -0.003685 -0.001032 0.000456 0.000127 18 H -0.000723 -0.002577 -0.002120 -0.000659 0.000156 0.000029 19 O 0.016584 0.014890 0.003991 0.002520 -0.000715 -0.000603 20 O -0.018442 -0.015296 -0.001610 -0.000579 0.000992 0.000267 21 O 0.000379 0.001315 -0.000683 0.000290 -0.000435 -0.000005 22 O -0.000542 -0.001243 0.000826 -0.000152 0.000392 0.000080 23 H 0.000155 0.000511 -0.000034 0.000142 -0.000135 -0.000041 13 14 15 16 17 18 1 H -0.000014 -0.000009 -0.000622 0.000491 0.000032 -0.000432 2 C 0.000176 -0.000054 0.004117 -0.006112 0.003679 0.005800 3 H 0.000048 -0.000077 0.001107 -0.001828 0.000593 0.001062 4 H -0.000002 -0.000015 0.002394 -0.000928 0.000432 0.000798 5 C 0.000254 0.000046 0.019863 0.005016 0.002503 -0.008040 6 C 0.001481 -0.001076 0.017354 -0.012531 0.008762 0.004073 7 H -0.000805 -0.002338 0.003040 0.001533 -0.001818 -0.000723 8 H -0.001500 -0.002848 0.000772 0.005419 -0.005426 -0.002577 9 C 0.000076 0.000249 -0.004439 0.005008 -0.003685 -0.002120 10 H -0.000256 -0.002329 -0.001541 0.001763 -0.001032 -0.000659 11 C 0.000388 0.001162 -0.000004 -0.000526 0.000456 0.000156 12 H 0.000109 0.000683 0.000011 -0.000091 0.000127 0.000029 13 H 0.000136 -0.000110 -0.000085 -0.000062 0.000104 0.000028 14 H -0.000110 0.007002 -0.000029 -0.000065 0.000085 0.000024 15 C -0.000085 -0.000029 -0.019166 0.007698 -0.007564 -0.004188 16 H -0.000062 -0.000065 0.007698 0.004585 -0.002701 -0.007281 17 H 0.000104 0.000085 -0.007564 -0.002701 0.001336 0.004641 18 H 0.000028 0.000024 -0.004188 -0.007281 0.004641 0.009335 19 O -0.000165 -0.000171 -0.011001 -0.003115 0.003331 0.007236 20 O 0.000212 0.000106 -0.007633 0.003477 -0.007527 -0.008576 21 O -0.000028 -0.000682 -0.000195 0.000556 -0.000347 -0.000125 22 O 0.000062 0.000463 0.000147 -0.000308 0.000108 0.000055 23 H -0.000037 -0.000200 -0.000100 0.000130 -0.000109 -0.000043 19 20 21 22 23 1 H -0.000366 -0.000096 0.000249 0.000014 -0.000004 2 C 0.007694 -0.001539 -0.000020 -0.000267 -0.000041 3 H 0.001172 -0.000181 -0.000198 -0.000130 0.000004 4 H 0.000785 0.000313 -0.000025 0.000019 0.000001 5 C -0.016781 0.042412 0.000338 0.000539 0.000046 6 C -0.031573 0.016763 -0.000913 0.000426 -0.000382 7 H 0.016584 -0.018442 0.000379 -0.000542 0.000155 8 H 0.014890 -0.015296 0.001315 -0.001243 0.000511 9 C 0.003991 -0.001610 -0.000683 0.000826 -0.000034 10 H 0.002520 -0.000579 0.000290 -0.000152 0.000142 11 C -0.000715 0.000992 -0.000435 0.000392 -0.000135 12 H -0.000603 0.000267 -0.000005 0.000080 -0.000041 13 H -0.000165 0.000212 -0.000028 0.000062 -0.000037 14 H -0.000171 0.000106 -0.000682 0.000463 -0.000200 15 C -0.011001 -0.007633 -0.000195 0.000147 -0.000100 16 H -0.003115 0.003477 0.000556 -0.000308 0.000130 17 H 0.003331 -0.007527 -0.000347 0.000108 -0.000109 18 H 0.007236 -0.008576 -0.000125 0.000055 -0.000043 19 O 0.479875 -0.176362 0.000109 -0.000119 0.000020 20 O -0.176362 0.876214 -0.000074 -0.000074 -0.000018 21 O 0.000109 -0.000074 0.000490 -0.000334 0.000115 22 O -0.000119 -0.000074 -0.000334 0.000027 0.000045 23 H 0.000020 -0.000018 0.000115 0.000045 -0.000043 Mulliken charges and spin densities: 1 2 1 H 0.280189 -0.000615 2 C -1.263057 0.010970 3 H 0.353896 -0.000005 4 H 0.149761 0.000085 5 C 1.680265 -0.007240 6 C -0.456793 0.011286 7 H 0.378607 -0.003898 8 H 0.355033 -0.003494 9 C 0.831017 -0.001288 10 H 0.320950 -0.000052 11 C -1.343113 0.000375 12 H 0.198173 -0.000253 13 H 0.279717 0.000009 14 H 0.255280 -0.000184 15 C -1.400559 -0.000064 16 H 0.377305 0.000128 17 H 0.287529 -0.004020 18 H 0.176653 -0.001525 19 O -0.328292 0.297238 20 O -0.423018 0.702751 21 O -0.539281 -0.000224 22 O -0.286373 0.000038 23 H 0.116109 -0.000018 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.479210 0.010436 5 C 1.680265 -0.007240 6 C 0.276847 0.003894 9 C 1.151967 -0.001340 11 C -0.609942 -0.000054 15 C -0.559072 -0.005481 19 O -0.328292 0.297238 20 O -0.423018 0.702751 21 O -0.539281 -0.000224 22 O -0.170264 0.000020 APT charges: 1 1 H -0.001649 2 C -0.022843 3 H 0.018633 4 H 0.008479 5 C 0.462157 6 C -0.064229 7 H -0.007522 8 H 0.013860 9 C 0.475337 10 H -0.027088 11 C -0.021776 12 H 0.009544 13 H 0.007613 14 H -0.015551 15 C -0.048688 16 H 0.047775 17 H 0.020703 18 H -0.006214 19 O -0.322507 20 O -0.138842 21 O -0.343815 22 O -0.292167 23 H 0.248792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.002619 5 C 0.462157 6 C -0.057891 9 C 0.448250 11 C -0.020170 15 C 0.013576 19 O -0.322507 20 O -0.138842 21 O -0.343815 22 O -0.043375 Electronic spatial extent (au): = 1652.0357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3511 Y= -0.4087 Z= 1.5582 Tot= 3.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6828 YY= -60.9156 ZZ= -61.7420 XY= 3.8760 XZ= 6.4441 YZ= -1.9859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2360 YY= 0.5312 ZZ= -0.2952 XY= 3.8760 XZ= 6.4441 YZ= -1.9859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.5520 YYY= -0.4543 ZZZ= -3.4525 XYY= -1.5574 XXY= 16.9409 XXZ= -1.4299 XZZ= -5.7717 YZZ= 2.5048 YYZ= -1.4962 XYZ= 2.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.2200 YYYY= -442.5191 ZZZZ= -374.9779 XXXY= -34.9022 XXXZ= 55.8928 YYYX= -25.7097 YYYZ= -2.5840 ZZZX= 2.9217 ZZZY= -4.5152 XXYY= -272.6101 XXZZ= -271.7724 YYZZ= -137.8367 XXYZ= -21.9896 YYXZ= 3.0634 ZZXY= -5.5625 N-N= 6.078381463532D+02 E-N=-2.473708991633D+03 KE= 5.340846208531D+02 Exact polarizability: 99.140 0.876 88.848 -0.324 -0.753 92.445 Approx polarizability: 96.587 -2.557 95.386 -1.017 -1.447 108.040 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.28983 -0.10342 -0.09668 2 C(13) -0.00105 -1.17926 -0.42079 -0.39336 3 H(1) -0.00046 -2.07615 -0.74082 -0.69253 4 H(1) -0.00013 -0.57178 -0.20403 -0.19073 5 C(13) -0.00935 -10.51082 -3.75052 -3.50603 6 C(13) 0.00274 3.08321 1.10017 1.02845 7 H(1) -0.00030 -1.34603 -0.48030 -0.44899 8 H(1) 0.00014 0.62671 0.22362 0.20905 9 C(13) -0.00090 -1.01512 -0.36222 -0.33861 10 H(1) 0.00015 0.68346 0.24387 0.22798 11 C(13) 0.00069 0.77842 0.27776 0.25965 12 H(1) -0.00001 -0.03080 -0.01099 -0.01027 13 H(1) -0.00001 -0.04494 -0.01603 -0.01499 14 H(1) 0.00005 0.22013 0.07855 0.07343 15 C(13) 0.00292 3.28480 1.17210 1.09569 16 H(1) -0.00037 -1.66897 -0.59553 -0.55671 17 H(1) -0.00011 -0.50374 -0.17975 -0.16803 18 H(1) -0.00024 -1.07535 -0.38371 -0.35870 19 O(17) 0.04003 -24.26626 -8.65881 -8.09435 20 O(17) 0.03992 -24.19780 -8.63438 -8.07152 21 O(17) -0.00002 0.01472 0.00525 0.00491 22 O(17) 0.00001 -0.00610 -0.00218 -0.00204 23 H(1) 0.00000 -0.00395 -0.00141 -0.00132 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002328 -0.004102 0.006430 2 Atom -0.001807 -0.003580 0.005387 3 Atom -0.000448 -0.001632 0.002080 4 Atom -0.004803 -0.003074 0.007878 5 Atom 0.005324 -0.003409 -0.001915 6 Atom 0.016748 -0.012277 -0.004471 7 Atom 0.007983 -0.002765 -0.005219 8 Atom 0.012969 -0.007661 -0.005308 9 Atom 0.003222 -0.001804 -0.001418 10 Atom 0.001856 -0.001657 -0.000199 11 Atom 0.002445 -0.001076 -0.001369 12 Atom 0.001583 -0.000561 -0.001022 13 Atom 0.002167 -0.001134 -0.001034 14 Atom 0.001249 -0.000669 -0.000580 15 Atom -0.009124 0.013662 -0.004538 16 Atom 0.000758 0.001436 -0.002194 17 Atom -0.001577 0.007354 -0.005777 18 Atom -0.004886 0.008680 -0.003793 19 Atom -0.258630 1.128158 -0.869528 20 Atom -0.508926 2.028763 -1.519837 21 Atom 0.001654 -0.000819 -0.000836 22 Atom 0.001868 -0.000588 -0.001280 23 Atom 0.001268 -0.000503 -0.000765 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000612 -0.004614 -0.001284 2 Atom -0.000818 -0.005870 0.003311 3 Atom -0.001061 -0.003072 0.001810 4 Atom -0.000377 -0.001394 0.004581 5 Atom -0.006582 -0.008598 0.004285 6 Atom 0.006222 0.005778 0.004950 7 Atom 0.007853 -0.004508 -0.002077 8 Atom -0.001055 0.001106 -0.000471 9 Atom -0.000092 -0.001050 0.000032 10 Atom 0.000103 -0.002263 -0.000057 11 Atom 0.001119 -0.000317 0.000039 12 Atom 0.001174 -0.000574 -0.000239 13 Atom 0.000486 0.000203 0.000043 14 Atom 0.000220 -0.000444 -0.000027 15 Atom -0.011135 -0.000488 -0.008293 16 Atom -0.004474 -0.002112 0.001620 17 Atom -0.010703 0.000416 -0.000631 18 Atom -0.001812 -0.000685 0.004865 19 Atom 1.003899 -0.022862 0.001221 20 Atom 1.840550 -0.005261 -0.024064 21 Atom -0.000971 -0.001205 0.000268 22 Atom -0.001317 0.000040 0.000249 23 Atom -0.000719 -0.000003 0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.319 -0.827 -0.773 0.7917 -0.5461 0.2739 1 H(1) Bbb -0.0042 -2.255 -0.804 -0.752 0.4680 0.8302 0.3027 Bcc 0.0086 4.573 1.632 1.526 -0.3927 -0.1115 0.9129 Baa -0.0057 -0.764 -0.273 -0.255 0.6599 -0.5486 0.5134 2 C(13) Bbb -0.0038 -0.511 -0.182 -0.171 0.5937 0.7995 0.0912 Bcc 0.0095 1.275 0.455 0.425 -0.4605 0.2447 0.8533 Baa -0.0026 -1.368 -0.488 -0.456 0.6786 -0.4106 0.6090 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.5138 0.8579 0.0059 Bcc 0.0048 2.571 0.917 0.858 -0.5249 0.3089 0.7931 Baa -0.0050 -2.668 -0.952 -0.890 0.9048 -0.3607 0.2262 4 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.4141 0.8690 -0.2709 Bcc 0.0097 5.167 1.844 1.723 -0.0989 0.3388 0.9356 Baa -0.0076 -1.024 -0.365 -0.341 0.5786 0.0783 0.8118 5 C(13) Bbb -0.0069 -0.919 -0.328 -0.307 0.2868 0.9123 -0.2923 Bcc 0.0145 1.943 0.693 0.648 0.7635 -0.4020 -0.5054 Baa -0.0150 -2.017 -0.720 -0.673 -0.1132 0.9220 -0.3703 6 C(13) Bbb -0.0048 -0.650 -0.232 -0.217 -0.3293 0.3169 0.8895 Bcc 0.0199 2.667 0.952 0.890 0.9374 0.2226 0.2677 Baa -0.0070 -3.755 -1.340 -1.253 -0.5162 0.7346 -0.4403 7 H(1) Bbb -0.0064 -3.417 -1.219 -1.140 -0.0086 0.5096 0.8604 Bcc 0.0134 7.172 2.559 2.392 0.8564 0.4479 -0.2568 Baa -0.0078 -4.154 -1.482 -1.386 0.0410 0.9848 0.1689 8 H(1) Bbb -0.0053 -2.831 -1.010 -0.944 -0.0691 -0.1659 0.9837 Bcc 0.0131 6.985 2.492 2.330 0.9968 -0.0520 0.0612 Baa -0.0018 -0.242 -0.086 -0.081 0.0020 0.9970 -0.0780 9 C(13) Bbb -0.0016 -0.221 -0.079 -0.074 0.2117 0.0758 0.9744 Bcc 0.0034 0.463 0.165 0.154 0.9773 -0.0184 -0.2109 Baa -0.0017 -0.889 -0.317 -0.297 -0.3500 0.7863 -0.5091 10 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.4137 0.6174 0.6691 Bcc 0.0033 1.770 0.631 0.590 0.8404 0.0236 -0.5414 Baa -0.0015 -0.204 -0.073 -0.068 0.2475 -0.6824 0.6877 11 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 -0.1422 0.6766 0.7225 Bcc 0.0028 0.375 0.134 0.125 0.9584 0.2767 -0.0704 Baa -0.0011 -0.610 -0.218 -0.203 0.2467 -0.1021 0.9637 12 H(1) Bbb -0.0011 -0.574 -0.205 -0.192 -0.3621 0.9127 0.1894 Bcc 0.0022 1.184 0.423 0.395 0.8989 0.3957 -0.1882 Baa -0.0012 -0.643 -0.229 -0.214 -0.1369 0.9867 -0.0878 13 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 -0.0746 0.0781 0.9941 Bcc 0.0023 1.201 0.428 0.400 0.9878 0.1427 0.0629 Baa -0.0007 -0.379 -0.135 -0.127 -0.2202 0.7790 -0.5871 14 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 0.1097 0.6179 0.7786 Bcc 0.0014 0.734 0.262 0.245 0.9693 0.1071 -0.2216 Baa -0.0151 -2.027 -0.723 -0.676 0.8242 0.4264 0.3727 15 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 -0.4584 0.1158 0.8812 Bcc 0.0205 2.748 0.981 0.917 -0.3326 0.8971 -0.2909 Baa -0.0037 -1.956 -0.698 -0.652 0.7177 0.4647 0.5186 16 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.2227 -0.5525 0.8032 Bcc 0.0064 3.409 1.216 1.137 -0.6598 0.6920 0.2930 Baa -0.0087 -4.646 -1.658 -1.550 0.8322 0.5545 0.0012 17 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 -0.0216 0.0303 0.9993 Bcc 0.0145 7.744 2.763 2.583 -0.5541 0.8316 -0.0372 Baa -0.0055 -2.922 -1.043 -0.975 0.1624 -0.3021 0.9394 18 H(1) Bbb -0.0051 -2.731 -0.975 -0.911 0.9789 0.1691 -0.1149 Bcc 0.0106 5.653 2.017 1.886 -0.1241 0.9382 0.3231 Baa -0.8744 63.273 22.577 21.106 0.2031 -0.1024 0.9738 19 O(17) Bbb -0.7805 56.474 20.151 18.838 0.8619 -0.4532 -0.2274 Bcc 1.6549 -119.746 -42.728 -39.943 0.4646 0.8855 -0.0038 Baa -1.5209 110.052 39.269 36.709 -0.1239 0.0710 0.9897 20 O(17) Bbb -1.4747 106.706 38.075 35.593 0.8766 -0.4596 0.1427 Bcc 2.9956 -216.758 -77.344 -72.303 0.4650 0.8853 -0.0053 Baa -0.0014 0.099 0.035 0.033 0.4461 0.3930 0.8041 21 O(17) Bbb -0.0011 0.078 0.028 0.026 0.0980 0.8716 -0.4803 Bcc 0.0024 -0.177 -0.063 -0.059 0.8896 -0.2931 -0.3504 Baa -0.0015 0.107 0.038 0.036 -0.2346 -0.5712 0.7866 22 O(17) Bbb -0.0010 0.070 0.025 0.023 0.3242 0.7169 0.6173 Bcc 0.0024 -0.177 -0.063 -0.059 0.9164 -0.3998 -0.0170 Baa -0.0008 -0.408 -0.146 -0.136 -0.0542 -0.1572 0.9861 23 H(1) Bbb -0.0008 -0.405 -0.144 -0.135 0.3301 0.9292 0.1662 Bcc 0.0015 0.813 0.290 0.271 0.9424 -0.3346 -0.0015 --------------------------------------------------------------------------------- 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 --- -8.0264 -0.0009 -0.0008 0.0004 2.7818 4.6772 Low frequencies --- 38.6853 96.8460 111.2161 Diagonal vibrational polarizability: 14.8560547 54.1734693 32.8523926 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 -- 38.6129 96.8452 111.2134 Red. masses -- 4.3696 3.9621 8.1053 Frc consts -- 0.0038 0.0219 0.0591 IR Inten -- 1.7860 0.8809 1.4980 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.19 -0.03 -0.18 -0.09 -0.06 0.09 -0.03 -0.02 2 6 0.12 -0.17 0.05 -0.01 -0.08 -0.01 0.07 -0.01 0.05 3 1 0.15 -0.20 0.16 0.06 0.02 -0.01 0.07 -0.05 0.11 4 1 0.14 -0.20 0.03 0.04 -0.23 0.04 0.07 -0.02 0.06 5 6 0.02 -0.04 0.07 0.06 0.01 -0.01 0.03 0.10 0.06 6 6 -0.01 -0.01 0.09 0.01 0.14 -0.11 0.07 0.09 0.01 7 1 -0.05 -0.01 0.13 -0.02 0.11 -0.28 0.10 0.10 -0.04 8 1 0.02 -0.04 0.08 -0.03 0.30 -0.08 0.07 0.14 0.02 9 6 -0.02 0.08 0.04 0.04 0.07 -0.03 0.04 0.00 -0.03 10 1 -0.04 0.23 0.07 0.12 0.10 -0.03 -0.01 -0.03 -0.03 11 6 -0.01 0.00 0.15 0.06 -0.01 0.07 0.14 -0.06 -0.13 12 1 -0.03 0.02 0.33 0.11 0.01 0.16 0.21 -0.04 -0.16 13 1 0.03 -0.17 0.12 0.03 -0.11 0.06 0.21 -0.02 -0.13 14 1 -0.02 0.09 0.09 0.07 -0.01 0.08 0.10 -0.15 -0.19 15 6 -0.02 0.00 0.19 0.16 0.03 0.06 -0.03 0.14 0.16 16 1 0.02 -0.02 0.32 0.09 0.01 -0.09 -0.06 0.08 0.17 17 1 -0.13 0.10 0.19 0.38 0.07 0.06 -0.01 0.21 0.16 18 1 0.03 -0.04 0.14 0.09 0.03 0.25 -0.06 0.15 0.21 19 8 -0.02 0.00 -0.07 0.04 -0.05 0.03 0.06 0.23 -0.03 20 8 -0.08 0.15 -0.08 0.07 -0.08 0.03 -0.38 -0.42 -0.04 21 8 -0.02 0.08 -0.15 -0.04 0.04 -0.03 -0.05 -0.03 -0.02 22 8 0.04 -0.10 -0.22 -0.33 -0.04 -0.02 0.06 0.02 -0.01 23 1 0.05 -0.10 -0.27 -0.35 -0.13 0.16 0.07 -0.06 -0.12 4 5 6 A A A Frequencies -- 159.7208 184.7671 221.0556 Red. masses -- 2.7326 4.4401 1.0688 Frc consts -- 0.0411 0.0893 0.0308 IR Inten -- 1.6546 5.5079 5.3154 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.04 0.07 -0.12 -0.13 -0.09 -0.09 0.00 0.00 2 6 0.15 0.04 0.04 -0.11 -0.11 -0.03 -0.04 0.00 -0.01 3 1 0.07 -0.09 0.08 -0.12 -0.13 -0.03 -0.02 0.04 -0.03 4 1 0.09 0.21 -0.02 -0.12 -0.12 0.03 -0.02 -0.04 0.01 5 6 0.04 -0.03 0.05 -0.04 -0.03 -0.04 -0.01 0.00 -0.01 6 6 0.04 -0.08 0.13 0.04 -0.11 -0.10 0.00 0.00 -0.02 7 1 0.01 -0.07 0.28 0.05 -0.10 -0.07 0.00 0.00 -0.05 8 1 0.12 -0.22 0.10 0.03 -0.12 -0.10 -0.02 0.03 -0.01 9 6 -0.02 0.02 0.00 0.08 -0.02 -0.04 0.01 -0.01 0.00 10 1 -0.14 -0.02 0.00 0.13 -0.02 -0.04 0.00 -0.02 0.00 11 6 0.00 0.10 -0.18 -0.11 0.12 0.09 0.01 -0.01 0.00 12 1 -0.12 0.08 -0.10 -0.25 0.08 0.09 -0.25 -0.01 0.50 13 1 0.22 0.10 -0.20 -0.23 0.11 0.11 0.39 -0.41 -0.10 14 1 -0.07 0.19 -0.36 -0.03 0.29 0.21 -0.11 0.37 -0.38 15 6 -0.05 -0.05 -0.02 -0.18 0.00 0.04 0.00 0.00 -0.01 16 1 0.01 -0.04 0.11 -0.19 -0.07 0.11 -0.01 0.00 -0.04 17 1 -0.23 -0.10 -0.02 -0.24 0.06 0.04 0.05 0.00 -0.01 18 1 0.02 -0.03 -0.19 -0.20 0.04 0.02 -0.01 0.00 0.03 19 8 0.03 -0.02 0.00 0.10 0.20 0.03 -0.01 0.00 0.00 20 8 -0.01 0.00 -0.01 0.04 -0.08 0.04 -0.01 0.01 -0.01 21 8 0.04 0.04 -0.01 0.25 0.04 -0.02 0.02 0.00 0.02 22 8 -0.19 -0.02 0.00 -0.06 -0.06 -0.02 0.02 0.01 0.03 23 1 -0.20 -0.03 0.16 -0.07 0.20 0.30 0.02 -0.18 -0.05 7 8 9 A A A Frequencies -- 233.8668 241.6672 265.4498 Red. masses -- 2.0415 1.4632 1.1044 Frc consts -- 0.0658 0.0504 0.0458 IR Inten -- 12.5509 2.4478 90.2224 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.09 -0.12 0.01 0.04 0.02 0.21 -0.02 -0.04 2 6 0.05 -0.06 -0.04 -0.07 0.04 0.00 0.03 -0.01 -0.01 3 1 -0.08 -0.29 0.03 -0.15 -0.03 -0.04 -0.05 -0.15 0.02 4 1 -0.05 0.16 -0.04 -0.13 0.14 0.05 -0.04 0.14 -0.01 5 6 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.02 0.02 -0.03 0.00 0.02 -0.04 -0.02 0.02 -0.01 7 1 -0.05 0.01 -0.04 0.03 0.02 -0.09 -0.02 0.02 -0.04 8 1 -0.02 0.02 -0.03 -0.01 0.07 -0.02 -0.02 0.05 0.00 9 6 -0.02 0.03 -0.02 0.03 -0.02 -0.01 -0.02 0.00 0.00 10 1 0.00 0.06 -0.01 0.04 -0.04 -0.02 -0.02 0.01 0.00 11 6 0.00 -0.04 0.05 0.01 -0.01 0.00 0.01 -0.04 0.01 12 1 0.03 -0.02 0.13 0.01 -0.01 -0.01 -0.02 -0.03 0.16 13 1 -0.01 -0.14 0.03 0.00 0.00 0.00 0.09 -0.15 -0.01 14 1 0.00 -0.04 0.04 0.02 -0.01 0.01 -0.03 0.03 -0.09 15 6 -0.08 0.00 0.00 0.08 0.03 0.02 -0.01 0.01 0.00 16 1 0.08 0.04 0.34 0.36 0.21 0.46 -0.02 0.00 -0.01 17 1 -0.48 0.05 0.00 -0.41 0.10 0.02 0.00 0.01 0.00 18 1 0.09 -0.06 -0.31 0.37 -0.20 -0.35 -0.02 0.02 0.01 19 8 0.04 0.03 0.02 -0.05 -0.04 0.01 0.00 0.00 0.00 20 8 0.13 -0.08 0.03 -0.06 0.02 0.00 0.03 -0.02 0.01 21 8 -0.10 0.01 -0.01 0.07 -0.01 0.00 -0.03 -0.01 0.00 22 8 0.00 0.13 0.02 -0.01 -0.06 -0.01 0.01 -0.02 -0.02 23 1 -0.01 -0.32 -0.22 -0.01 0.03 0.09 0.03 0.86 0.29 10 11 12 A A A Frequencies -- 276.5644 289.5091 332.8610 Red. masses -- 1.3032 2.4122 3.1778 Frc consts -- 0.0587 0.1191 0.2074 IR Inten -- 3.1513 5.3044 1.2475 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 -0.03 -0.07 -0.28 0.03 -0.01 -0.02 -0.21 -0.22 2 6 0.02 0.01 -0.01 0.09 0.01 -0.03 -0.09 -0.14 -0.03 3 1 -0.24 -0.38 0.02 0.34 0.33 0.03 -0.16 -0.29 0.02 4 1 -0.19 0.43 0.03 0.29 -0.36 -0.13 -0.14 -0.12 0.10 5 6 0.00 0.02 0.00 0.00 0.04 -0.03 -0.03 0.02 -0.03 6 6 -0.01 0.03 -0.02 -0.05 0.05 0.00 -0.04 0.09 0.03 7 1 0.01 0.03 -0.09 -0.02 0.05 -0.07 -0.07 0.08 -0.04 8 1 -0.04 0.09 -0.01 -0.10 0.10 0.01 -0.15 0.14 0.05 9 6 -0.01 -0.02 0.01 -0.06 -0.03 0.04 0.03 0.10 0.13 10 1 -0.01 -0.06 0.00 -0.05 -0.09 0.03 0.01 0.06 0.12 11 6 -0.08 0.05 0.00 -0.12 0.08 -0.05 0.19 0.08 -0.06 12 1 -0.17 0.02 -0.03 -0.27 0.04 -0.08 0.32 0.10 -0.16 13 1 -0.09 0.09 0.01 -0.04 0.15 -0.05 0.34 0.21 -0.05 14 1 -0.06 0.13 0.03 -0.12 0.20 -0.10 0.10 -0.12 -0.18 15 6 0.06 0.03 0.01 0.02 0.07 0.03 -0.10 -0.01 -0.10 16 1 -0.02 0.01 -0.15 0.11 0.11 0.21 -0.13 -0.04 -0.12 17 1 0.27 0.03 0.01 -0.16 0.14 0.03 -0.15 -0.10 -0.10 18 1 -0.02 0.04 0.19 0.12 -0.02 -0.09 -0.13 0.09 -0.18 19 8 0.00 0.00 0.00 0.02 0.04 -0.01 -0.05 -0.03 0.00 20 8 0.00 -0.01 0.00 0.11 -0.05 0.01 0.03 -0.01 0.01 21 8 0.00 -0.02 0.02 -0.09 -0.04 0.05 0.00 0.09 0.08 22 8 0.02 -0.08 0.00 0.05 -0.16 0.00 0.04 -0.15 -0.01 23 1 0.02 -0.27 -0.10 0.06 0.02 -0.04 0.05 -0.09 -0.02 13 14 15 A A A Frequencies -- 338.4114 368.0464 401.7286 Red. masses -- 2.9915 2.6042 2.7854 Frc consts -- 0.2019 0.2078 0.2649 IR Inten -- 0.1868 3.2773 1.5727 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.14 -0.11 -0.13 0.14 0.07 -0.08 0.17 0.31 2 6 -0.13 -0.11 0.01 -0.13 0.09 -0.06 -0.06 0.09 0.08 3 1 -0.23 -0.17 -0.08 -0.24 0.10 -0.26 -0.15 0.16 -0.17 4 1 -0.20 -0.12 0.23 -0.22 0.21 0.05 -0.14 0.21 0.14 5 6 0.04 0.00 0.00 0.01 -0.01 -0.06 0.10 -0.12 0.05 6 6 0.01 -0.06 0.11 0.00 -0.07 0.08 0.04 0.06 -0.08 7 1 0.00 -0.04 0.32 0.00 -0.05 0.32 -0.09 0.00 -0.38 8 1 0.03 -0.27 0.07 0.02 -0.31 0.03 0.00 0.35 -0.03 9 6 -0.06 0.01 0.05 -0.01 0.03 0.05 0.05 0.03 0.00 10 1 -0.12 0.03 0.05 -0.06 0.04 0.05 0.10 0.01 -0.01 11 6 -0.03 0.00 0.01 0.04 0.01 -0.01 0.01 0.09 0.02 12 1 -0.04 0.00 0.00 0.09 0.02 -0.02 -0.09 0.06 0.00 13 1 0.00 0.02 0.01 0.09 0.03 -0.01 0.00 0.12 0.03 14 1 -0.04 0.00 -0.02 0.01 -0.06 -0.05 0.04 0.19 0.04 15 6 0.18 -0.04 -0.10 -0.01 0.07 0.17 -0.07 -0.15 0.03 16 1 0.29 0.16 -0.12 -0.06 -0.06 0.25 -0.11 -0.28 0.11 17 1 0.15 -0.17 -0.10 0.05 0.35 0.17 -0.21 -0.17 0.03 18 1 0.31 -0.18 -0.20 -0.07 0.02 0.37 -0.11 -0.01 -0.09 19 8 0.14 0.17 -0.03 0.01 -0.06 -0.10 0.15 -0.02 -0.02 20 8 -0.02 0.02 -0.04 0.12 -0.07 -0.10 -0.05 0.03 -0.06 21 8 -0.11 0.00 0.01 -0.02 0.03 0.02 -0.13 -0.02 0.02 22 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.04 -0.01 23 1 0.00 0.13 -0.02 -0.01 0.02 0.01 0.03 0.10 -0.06 16 17 18 A A A Frequencies -- 467.2105 511.8720 593.0618 Red. masses -- 2.6765 3.3745 3.5839 Frc consts -- 0.3442 0.5209 0.7427 IR Inten -- 12.6798 10.3140 2.7592 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.12 -0.20 -0.17 -0.06 0.06 -0.07 -0.02 -0.18 2 6 -0.03 -0.06 0.00 -0.04 -0.02 0.18 0.02 0.00 -0.13 3 1 -0.07 -0.13 0.02 -0.13 -0.05 0.08 -0.04 -0.01 -0.23 4 1 -0.05 -0.15 0.19 -0.10 -0.08 0.42 -0.02 -0.05 0.03 5 6 0.08 0.11 0.00 0.05 0.10 0.12 0.17 -0.01 -0.07 6 6 0.16 0.01 0.03 0.00 0.13 0.10 0.01 0.03 -0.01 7 1 0.21 0.05 0.31 0.08 0.13 -0.15 -0.08 0.03 0.19 8 1 0.29 -0.25 -0.03 -0.01 0.35 0.14 0.10 -0.16 -0.05 9 6 0.11 -0.01 -0.07 -0.08 -0.06 0.00 -0.12 0.09 -0.08 10 1 0.14 -0.01 -0.07 -0.19 -0.07 0.01 -0.15 -0.06 -0.10 11 6 -0.01 0.09 0.04 -0.11 -0.11 -0.03 -0.11 -0.11 -0.05 12 1 -0.25 0.03 0.05 -0.05 -0.09 0.00 0.16 -0.01 0.12 13 1 -0.10 0.10 0.05 -0.17 -0.15 -0.03 -0.23 -0.35 -0.07 14 1 0.09 0.36 0.15 -0.10 -0.15 0.02 -0.12 -0.31 0.01 15 6 -0.04 0.12 -0.05 -0.05 0.06 -0.06 -0.01 0.05 -0.01 16 1 -0.10 -0.01 -0.01 -0.10 0.02 -0.12 -0.13 -0.25 0.14 17 1 -0.13 0.09 -0.05 -0.14 -0.17 -0.06 -0.13 0.22 -0.01 18 1 -0.10 0.27 -0.12 -0.09 0.25 -0.24 -0.14 0.25 0.02 19 8 -0.04 -0.13 0.02 0.04 -0.06 -0.10 0.14 -0.08 0.09 20 8 -0.04 0.00 0.01 0.09 -0.05 -0.12 -0.11 0.06 0.07 21 8 -0.11 -0.10 -0.01 0.12 0.01 -0.03 0.03 0.12 0.08 22 8 -0.01 0.01 0.01 0.00 0.02 -0.01 0.03 -0.08 0.04 23 1 0.00 0.12 -0.03 -0.01 -0.08 0.06 0.03 -0.09 0.01 19 20 21 A A A Frequencies -- 608.0243 767.7497 819.8915 Red. masses -- 2.7127 3.7396 4.0081 Frc consts -- 0.5909 1.2987 1.5875 IR Inten -- 1.3671 0.5735 13.5768 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.02 -0.17 0.11 -0.01 0.18 0.12 -0.02 -0.28 2 6 0.00 -0.01 -0.12 -0.01 0.00 0.18 -0.08 0.04 -0.13 3 1 -0.05 -0.02 -0.20 0.10 -0.03 0.41 0.13 -0.02 0.29 4 1 -0.03 -0.03 0.00 0.06 -0.02 0.00 0.07 -0.04 -0.49 5 6 0.09 0.00 -0.06 -0.09 0.01 0.01 -0.23 0.08 0.08 6 6 -0.03 -0.01 0.09 -0.08 -0.20 -0.17 -0.07 0.16 0.09 7 1 0.08 -0.02 -0.33 -0.10 -0.20 -0.14 -0.04 0.19 0.30 8 1 -0.37 0.30 0.17 -0.17 -0.20 -0.17 0.00 -0.03 0.05 9 6 0.00 -0.13 0.20 -0.02 -0.01 0.06 -0.01 0.03 -0.06 10 1 -0.14 0.05 0.24 0.13 0.06 0.05 -0.05 0.01 -0.05 11 6 -0.01 -0.01 0.02 0.02 0.02 0.03 0.05 0.05 0.01 12 1 -0.20 -0.09 -0.20 0.08 0.02 -0.07 0.03 0.06 0.08 13 1 0.21 0.29 0.03 0.24 0.13 0.02 -0.07 -0.02 0.01 14 1 -0.07 0.06 -0.14 -0.10 -0.11 -0.17 0.12 0.12 0.12 15 6 0.00 0.04 -0.01 -0.01 0.22 -0.08 -0.05 -0.06 0.05 16 1 -0.06 -0.12 0.09 0.03 0.32 -0.09 0.04 0.17 -0.06 17 1 -0.06 0.18 -0.01 0.03 0.27 -0.08 0.04 -0.18 0.05 18 1 -0.06 0.13 0.03 0.02 0.14 -0.04 0.05 -0.23 0.05 19 8 0.06 -0.04 0.05 0.18 -0.11 0.01 0.24 -0.12 0.00 20 8 -0.05 0.03 0.05 -0.03 0.02 -0.02 -0.04 0.02 -0.01 21 8 0.04 -0.06 -0.09 -0.03 0.04 0.02 0.05 -0.12 -0.06 22 8 -0.03 0.11 -0.06 0.00 0.00 -0.01 0.00 0.00 0.03 23 1 -0.04 0.04 0.01 0.00 0.02 -0.04 0.00 -0.03 0.07 22 23 24 A A A Frequencies -- 858.8944 903.8400 949.8482 Red. masses -- 3.4544 1.5706 2.1267 Frc consts -- 1.5014 0.7560 1.1305 IR Inten -- 4.1394 0.4190 10.2218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.02 0.18 0.04 0.00 0.05 -0.02 -0.02 -0.17 2 6 0.05 -0.02 0.07 0.00 0.00 0.06 0.00 0.02 -0.05 3 1 -0.07 0.01 -0.18 0.02 -0.01 0.10 -0.01 -0.02 -0.01 4 1 -0.04 0.02 0.26 0.00 0.00 0.05 0.00 -0.02 0.01 5 6 0.10 -0.07 -0.05 0.03 0.02 -0.04 0.00 0.05 0.04 6 6 -0.19 0.00 0.04 -0.08 0.12 -0.09 0.11 -0.05 -0.06 7 1 -0.39 -0.05 0.04 -0.09 0.17 0.46 0.23 -0.03 -0.16 8 1 -0.24 -0.03 0.04 0.02 -0.41 -0.19 0.22 0.09 -0.05 9 6 -0.09 0.10 -0.10 0.01 0.00 0.04 -0.07 0.07 0.03 10 1 -0.21 0.09 -0.08 0.28 0.10 0.03 0.02 0.32 0.06 11 6 0.09 0.14 0.02 -0.03 -0.06 0.03 -0.08 0.04 0.06 12 1 0.34 0.25 0.23 -0.19 -0.14 -0.22 0.25 0.11 -0.07 13 1 -0.04 -0.11 0.00 0.23 0.24 0.04 0.35 0.11 0.03 14 1 0.13 0.01 0.14 -0.13 -0.01 -0.20 -0.34 -0.37 -0.33 15 6 0.03 0.07 -0.05 0.04 -0.06 0.01 -0.01 -0.03 0.04 16 1 -0.03 -0.10 0.05 -0.06 -0.27 0.08 0.00 0.05 -0.06 17 1 -0.04 0.21 -0.05 -0.09 -0.03 0.01 0.00 -0.22 0.04 18 1 -0.05 0.19 -0.01 -0.06 0.12 -0.02 0.02 0.00 -0.06 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.06 -0.20 -0.12 0.03 -0.03 -0.02 -0.01 -0.03 -0.13 22 8 0.01 -0.02 0.10 0.00 0.01 0.00 0.01 -0.04 0.13 23 1 0.01 -0.04 0.11 -0.01 -0.02 0.03 0.03 0.02 0.02 25 26 27 A A A Frequencies -- 954.3919 979.4734 1016.3046 Red. masses -- 1.4166 2.6325 2.0170 Frc consts -- 0.7603 1.4880 1.2275 IR Inten -- 0.6473 3.2976 1.4549 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.08 0.44 0.05 0.01 0.13 0.17 0.04 0.43 2 6 0.02 -0.09 -0.07 -0.02 -0.02 0.04 -0.06 -0.08 0.05 3 1 -0.02 0.17 -0.43 0.03 0.01 0.10 0.11 0.11 0.11 4 1 -0.08 0.20 -0.20 0.01 0.01 -0.08 0.00 0.11 -0.39 5 6 0.00 -0.06 0.05 -0.02 -0.07 -0.05 -0.02 -0.09 -0.06 6 6 -0.02 0.03 0.00 0.03 0.03 0.07 0.12 0.09 0.04 7 1 -0.09 0.02 0.10 -0.14 -0.02 -0.04 0.15 0.10 0.04 8 1 0.06 -0.05 -0.02 -0.02 0.13 0.09 0.17 0.10 0.04 9 6 0.02 0.01 0.00 0.09 0.06 0.00 -0.02 0.06 0.03 10 1 0.09 0.04 0.00 0.01 0.30 0.04 -0.01 0.02 0.04 11 6 0.00 -0.03 0.00 0.00 -0.13 -0.04 -0.08 0.03 0.01 12 1 -0.10 -0.07 -0.08 -0.46 -0.28 -0.20 0.20 0.11 0.04 13 1 0.04 0.07 0.01 -0.16 0.10 0.00 0.07 -0.08 -0.02 14 1 -0.02 0.03 -0.04 0.11 0.26 0.06 -0.19 -0.25 -0.13 15 6 -0.02 0.10 0.05 -0.03 0.02 -0.08 -0.01 0.02 -0.09 16 1 -0.01 0.32 -0.25 0.06 0.07 0.09 0.04 -0.02 0.11 17 1 0.02 -0.36 0.04 0.08 0.39 -0.07 0.04 0.42 -0.08 18 1 0.07 0.17 -0.25 0.00 -0.21 0.18 -0.03 -0.13 0.16 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.03 0.09 -0.16 0.02 -0.09 0.05 22 8 0.00 0.00 0.00 0.02 -0.07 0.18 -0.01 0.03 -0.06 23 1 0.00 0.00 0.01 0.04 0.05 0.00 -0.02 -0.03 0.05 28 29 30 A A A Frequencies -- 1028.1586 1079.1348 1117.4484 Red. masses -- 1.3905 1.9863 2.0029 Frc consts -- 0.8660 1.3629 1.4735 IR Inten -- 1.5575 6.5367 8.4790 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.02 -0.16 0.10 -0.04 -0.28 0.03 -0.01 -0.03 2 6 0.09 0.03 -0.01 -0.07 0.05 -0.04 -0.01 0.02 0.04 3 1 -0.13 -0.07 -0.25 0.06 -0.05 0.31 0.02 -0.02 0.13 4 1 -0.04 -0.04 0.45 0.06 -0.10 -0.22 0.01 -0.04 0.07 5 6 -0.01 -0.01 0.01 0.03 -0.04 0.05 0.06 0.03 -0.09 6 6 -0.01 0.02 0.01 -0.02 -0.08 0.07 0.03 0.00 -0.06 7 1 -0.21 -0.03 0.02 -0.42 -0.21 -0.19 0.04 0.02 0.06 8 1 0.17 0.07 0.00 0.05 0.22 0.11 -0.47 -0.19 -0.05 9 6 0.01 0.05 -0.02 0.06 0.16 -0.04 0.10 0.11 0.14 10 1 0.19 0.06 -0.04 0.21 0.24 -0.04 -0.10 0.14 0.16 11 6 -0.02 -0.03 0.02 -0.03 -0.07 -0.01 -0.06 -0.01 -0.11 12 1 -0.05 -0.05 -0.11 -0.17 -0.13 -0.15 0.02 0.05 0.15 13 1 0.12 0.10 0.03 0.00 0.07 0.00 -0.36 -0.35 -0.13 14 1 -0.10 -0.05 -0.12 -0.07 0.00 -0.11 0.02 -0.11 0.10 15 6 -0.10 0.00 -0.03 0.06 0.04 0.02 -0.06 -0.01 0.07 16 1 0.12 0.35 -0.02 -0.05 -0.12 -0.02 0.02 0.25 -0.14 17 1 0.19 0.15 -0.02 -0.09 -0.10 0.02 0.10 -0.30 0.06 18 1 0.08 -0.44 0.17 -0.04 0.31 -0.13 0.10 -0.17 -0.08 19 8 0.02 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.01 20 8 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 21 8 0.02 -0.05 0.05 0.02 -0.07 0.07 0.00 -0.06 -0.02 22 8 0.00 0.01 -0.05 0.00 0.01 -0.05 0.00 0.01 -0.01 23 1 -0.01 -0.03 0.03 -0.01 -0.04 0.06 -0.01 -0.01 0.07 31 32 33 A A A Frequencies -- 1163.0436 1176.0251 1227.5494 Red. masses -- 2.0835 2.1375 2.1204 Frc consts -- 1.6605 1.7418 1.8826 IR Inten -- 3.2914 47.5788 14.1728 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.01 0.05 0.17 -0.04 -0.22 -0.07 -0.03 -0.26 2 6 0.04 -0.02 -0.03 -0.08 0.06 0.00 0.02 0.05 -0.04 3 1 -0.05 0.01 -0.22 0.07 -0.04 0.35 -0.07 -0.09 -0.04 4 1 -0.06 0.07 0.12 0.09 -0.16 -0.20 0.03 -0.07 0.07 5 6 -0.09 0.02 0.06 0.16 -0.11 -0.02 -0.06 -0.13 0.12 6 6 -0.08 -0.01 0.06 -0.04 0.06 0.04 0.03 0.04 -0.10 7 1 -0.08 -0.01 0.04 -0.32 -0.01 0.11 -0.28 -0.03 0.14 8 1 -0.11 0.06 0.08 0.11 -0.02 0.01 0.62 -0.01 -0.16 9 6 0.21 -0.04 0.01 0.03 -0.14 -0.02 -0.04 0.00 0.19 10 1 0.53 -0.09 -0.03 0.23 -0.33 -0.08 -0.07 -0.12 0.17 11 6 -0.11 0.05 -0.04 -0.03 0.05 0.03 0.02 0.01 -0.08 12 1 0.25 0.16 0.09 0.20 0.12 0.05 -0.06 0.02 0.17 13 1 -0.02 -0.31 -0.10 0.16 -0.05 0.00 -0.24 -0.14 -0.06 14 1 -0.18 -0.35 -0.08 -0.09 -0.17 -0.04 0.14 0.01 0.18 15 6 0.06 -0.01 -0.03 -0.07 0.04 0.02 0.03 0.04 -0.04 16 1 -0.03 -0.22 0.10 0.04 0.31 -0.11 0.01 -0.02 0.02 17 1 -0.11 0.14 -0.03 0.17 -0.09 0.02 -0.06 0.17 -0.03 18 1 -0.07 0.15 0.06 0.10 -0.17 -0.07 -0.06 0.18 -0.01 19 8 0.02 0.00 -0.02 -0.03 0.01 0.04 -0.01 0.01 0.00 20 8 0.00 0.00 0.02 0.01 0.00 -0.05 0.01 0.00 -0.01 21 8 -0.03 0.03 -0.04 -0.01 0.05 -0.04 0.01 -0.02 -0.04 22 8 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.01 0.00 23 1 0.01 0.05 -0.05 0.01 0.04 -0.07 -0.01 -0.02 0.08 34 35 36 A A A Frequencies -- 1277.0145 1286.7837 1330.1930 Red. masses -- 8.1868 2.6862 1.3967 Frc consts -- 7.8661 2.6206 1.4561 IR Inten -- 3.3426 17.8190 2.0599 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.07 0.16 -0.01 0.16 0.06 0.03 0.15 2 6 0.01 -0.08 -0.05 -0.07 -0.08 -0.03 -0.01 -0.02 0.00 3 1 0.03 0.16 -0.31 0.13 0.24 -0.07 0.09 0.04 0.13 4 1 -0.04 0.16 -0.21 -0.05 0.15 -0.35 -0.06 0.02 0.12 5 6 0.04 0.14 0.16 0.16 0.22 0.15 0.01 0.04 -0.10 6 6 -0.07 -0.06 -0.05 -0.03 -0.06 -0.06 -0.06 -0.03 0.05 7 1 0.22 0.03 0.00 -0.51 -0.18 -0.02 0.23 0.02 -0.11 8 1 -0.06 -0.04 -0.04 0.07 -0.02 -0.06 0.43 0.17 0.04 9 6 0.00 0.03 0.02 -0.02 -0.01 0.05 -0.09 -0.01 0.04 10 1 0.09 0.19 0.04 0.05 -0.06 0.04 0.69 0.18 0.01 11 6 0.01 -0.01 -0.03 0.02 0.01 -0.02 0.02 0.00 -0.06 12 1 -0.04 -0.01 0.03 -0.04 0.00 0.06 -0.01 0.03 0.15 13 1 -0.10 -0.04 -0.02 -0.07 -0.03 -0.02 -0.11 -0.01 -0.04 14 1 0.05 0.03 0.04 0.05 -0.01 0.06 0.13 0.08 0.14 15 6 -0.02 -0.04 -0.07 -0.05 -0.06 -0.06 -0.01 -0.01 0.03 16 1 0.07 -0.08 0.21 0.11 -0.01 0.24 -0.04 -0.02 -0.05 17 1 0.06 0.17 -0.05 0.14 0.12 -0.04 0.02 -0.09 0.02 18 1 -0.05 -0.18 0.22 -0.02 -0.30 0.23 0.05 -0.05 -0.06 19 8 -0.04 0.02 0.46 -0.02 -0.01 -0.10 0.01 -0.01 0.00 20 8 0.04 -0.02 -0.45 0.00 0.00 0.08 -0.01 0.00 0.01 21 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 -0.02 0.02 37 38 39 A A A Frequencies -- 1344.5509 1382.7449 1400.6731 Red. masses -- 1.5633 1.2152 1.1709 Frc consts -- 1.6652 1.3690 1.3535 IR Inten -- 9.7519 8.8630 64.7142 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.04 -0.21 -0.02 0.01 0.02 0.01 -0.01 -0.02 2 6 -0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 -0.05 0.01 -0.05 0.03 0.00 0.03 -0.01 0.01 -0.03 4 1 0.05 -0.06 -0.13 -0.03 0.03 0.06 0.01 -0.01 -0.04 5 6 0.07 -0.09 0.14 -0.02 0.01 -0.02 0.01 0.00 0.01 6 6 -0.08 0.00 -0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 7 1 0.65 0.19 0.03 -0.30 -0.06 0.01 0.12 0.02 0.03 8 1 -0.23 -0.13 -0.03 0.08 -0.02 -0.02 -0.05 0.04 0.01 9 6 -0.01 -0.01 -0.03 0.02 -0.09 -0.02 -0.02 0.07 0.03 10 1 0.17 0.45 0.04 -0.16 0.67 0.14 0.12 -0.38 -0.06 11 6 0.00 0.00 -0.03 -0.03 0.01 -0.03 0.02 -0.01 0.01 12 1 0.05 0.02 0.04 0.15 0.07 0.10 -0.09 -0.04 -0.03 13 1 -0.04 -0.01 -0.02 0.10 0.02 -0.04 -0.12 -0.01 0.02 14 1 0.05 0.08 0.04 0.07 0.04 0.14 -0.04 -0.01 -0.10 15 6 -0.03 0.00 -0.04 0.01 0.02 0.00 0.00 -0.02 0.00 16 1 0.11 0.17 0.04 -0.05 -0.08 0.00 0.03 0.07 -0.04 17 1 0.08 0.21 -0.03 -0.03 -0.06 0.00 -0.01 0.09 0.00 18 1 -0.06 0.04 0.03 0.04 -0.06 0.01 -0.03 0.05 -0.02 19 8 -0.01 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.03 0.03 -0.01 0.05 0.05 -0.03 0.00 22 8 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.03 23 1 0.00 0.00 -0.03 0.02 0.18 -0.50 0.02 0.31 -0.81 40 41 42 A A A Frequencies -- 1407.6256 1412.3702 1415.6676 Red. masses -- 1.4586 1.3779 1.3317 Frc consts -- 1.7028 1.6194 1.5724 IR Inten -- 9.2462 19.8453 17.7382 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.08 0.21 0.01 -0.11 -0.20 0.00 0.04 0.08 2 6 -0.01 0.00 -0.05 0.00 -0.02 0.08 0.00 0.00 -0.02 3 1 0.11 -0.04 0.22 -0.07 0.13 -0.23 0.02 -0.05 0.07 4 1 -0.06 -0.03 0.15 0.05 0.08 -0.22 -0.01 -0.03 0.05 5 6 0.04 0.01 -0.01 0.00 0.05 -0.06 0.01 0.00 0.02 6 6 -0.14 -0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 7 1 0.30 0.09 -0.04 -0.05 -0.02 -0.04 0.10 0.02 0.00 8 1 0.56 0.08 -0.05 0.22 0.05 -0.01 0.03 0.01 -0.01 9 6 0.11 0.02 0.00 0.04 -0.01 0.00 0.04 0.06 0.02 10 1 -0.53 0.01 0.06 -0.14 0.04 0.03 -0.08 -0.28 -0.03 11 6 0.00 0.02 0.03 -0.03 -0.02 -0.01 -0.10 -0.10 -0.04 12 1 -0.10 -0.05 -0.17 0.12 0.03 0.05 0.48 0.12 0.24 13 1 -0.02 -0.17 0.00 0.12 0.08 -0.01 0.32 0.42 0.00 14 1 -0.08 -0.11 -0.09 0.04 0.07 0.09 0.13 0.41 0.23 15 6 -0.01 0.00 0.00 0.00 -0.12 0.06 0.00 0.02 -0.01 16 1 -0.02 -0.02 0.03 0.12 0.36 -0.36 -0.01 -0.07 0.10 17 1 0.07 -0.03 0.00 -0.09 0.46 0.06 0.04 -0.11 -0.01 18 1 0.04 -0.06 -0.03 -0.12 0.30 -0.22 0.02 -0.06 0.05 19 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 -0.05 0.00 -0.02 0.06 0.00 0.01 -0.03 43 44 45 A A A Frequencies -- 1429.2458 1483.4157 1489.2571 Red. masses -- 1.2827 1.0765 1.0502 Frc consts -- 1.5437 1.3957 1.3724 IR Inten -- 17.1617 0.8082 0.1237 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.17 -0.39 0.03 -0.01 0.00 0.51 -0.03 -0.03 2 6 0.00 0.00 0.12 0.00 0.00 0.01 -0.04 0.00 -0.01 3 1 -0.21 0.13 -0.41 -0.05 -0.01 -0.05 0.08 0.29 -0.17 4 1 0.15 0.04 -0.40 0.04 -0.04 -0.04 0.01 -0.27 0.24 5 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 -0.04 0.00 0.02 0.01 -0.05 -0.05 0.00 0.00 -0.01 7 1 0.10 0.02 -0.12 0.02 0.04 0.60 0.01 0.01 0.07 8 1 0.22 -0.04 -0.02 -0.10 0.61 0.09 -0.03 0.06 0.00 9 6 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.05 -0.01 0.01 0.00 0.04 0.01 -0.02 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 12 1 -0.02 -0.01 -0.01 0.06 -0.01 -0.16 0.08 0.00 -0.11 13 1 -0.01 -0.02 0.00 0.07 -0.14 -0.02 -0.02 -0.07 0.00 14 1 -0.01 -0.02 0.00 0.04 0.10 0.06 0.00 0.11 -0.03 15 6 0.00 0.07 -0.01 -0.02 0.01 0.01 0.04 0.02 0.00 16 1 -0.15 -0.28 0.14 -0.08 -0.14 0.05 -0.13 -0.01 -0.34 17 1 0.06 -0.29 -0.02 0.23 0.08 0.01 -0.45 0.03 0.00 18 1 0.15 -0.25 0.05 0.11 -0.03 -0.24 0.05 -0.21 0.24 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 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 -0.03 0.00 0.00 0.02 0.00 -0.01 0.02 46 47 48 A A A Frequencies -- 1495.1012 1496.2468 1509.9976 Red. masses -- 1.0568 1.0488 1.0542 Frc consts -- 1.3918 1.3834 1.4163 IR Inten -- 3.9980 4.9593 1.0153 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.06 -0.16 0.05 -0.01 -0.02 -0.03 -0.05 -0.14 2 6 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 3 1 0.22 0.15 0.16 0.05 0.07 0.01 0.15 0.16 0.06 4 1 -0.18 0.34 0.06 -0.03 0.01 0.05 -0.11 0.18 0.07 5 6 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 -0.02 0.01 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 7 1 0.00 -0.01 -0.14 0.05 0.02 0.08 0.05 0.01 -0.06 8 1 -0.03 -0.17 -0.02 -0.06 0.06 0.01 -0.04 -0.07 -0.01 9 6 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.02 0.03 0.00 10 1 0.03 -0.03 0.00 -0.07 -0.03 -0.03 0.02 -0.10 -0.03 11 6 0.00 -0.01 0.02 0.02 0.00 -0.04 -0.04 0.03 -0.01 12 1 0.19 0.02 -0.15 -0.34 -0.01 0.51 -0.23 -0.08 -0.25 13 1 -0.14 -0.09 0.01 0.08 0.40 0.03 0.55 -0.29 -0.11 14 1 -0.04 0.22 -0.15 0.00 -0.46 0.11 0.20 -0.15 0.50 15 6 -0.01 0.02 0.03 0.00 0.01 0.02 0.00 0.01 -0.01 16 1 -0.26 -0.25 -0.23 -0.17 -0.15 -0.17 0.01 0.02 0.01 17 1 0.07 0.28 0.02 0.00 0.17 0.01 -0.03 -0.03 0.00 18 1 0.26 -0.22 -0.31 0.16 -0.15 -0.16 -0.02 0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 0.01 0.00 -0.01 0.00 0.00 0.02 -0.03 49 50 51 A A A Frequencies -- 1510.4638 1519.8896 3056.9759 Red. masses -- 1.0575 1.0633 1.0365 Frc consts -- 1.4215 1.4472 5.7071 IR Inten -- 10.7372 11.2702 11.9009 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.13 -0.28 0.37 0.06 0.17 0.01 0.17 -0.05 2 6 -0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 0.00 0.01 3 1 0.30 0.47 -0.03 -0.13 0.00 -0.19 0.10 -0.07 -0.05 4 1 -0.19 0.17 0.28 0.13 -0.40 0.12 -0.12 -0.06 -0.04 5 6 -0.03 -0.03 -0.02 -0.03 0.02 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 0.02 0.02 0.00 0.01 0.01 7 1 -0.01 0.01 0.05 -0.06 -0.03 -0.25 0.05 -0.17 0.02 8 1 0.00 0.05 0.01 0.00 -0.26 -0.03 -0.01 0.02 -0.09 9 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.06 0.00 0.00 0.03 -0.01 0.00 0.00 -0.01 0.06 11 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.02 12 1 0.03 0.02 0.11 -0.01 -0.01 -0.09 -0.15 0.49 -0.08 13 1 -0.13 0.12 0.03 0.09 -0.09 -0.02 0.04 -0.08 0.52 14 1 -0.06 -0.01 -0.13 0.04 0.01 0.08 0.51 -0.09 -0.26 15 6 -0.02 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 16 1 0.17 0.07 0.33 -0.05 -0.15 0.14 -0.01 0.01 0.00 17 1 0.26 -0.16 -0.01 0.41 0.17 0.02 0.00 0.00 -0.01 18 1 -0.13 0.23 -0.04 0.10 0.07 -0.39 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.1486 3066.0582 3068.0006 Red. masses -- 1.0364 1.0536 1.0476 Frc consts -- 5.7108 5.8355 5.8098 IR Inten -- 10.2734 28.5843 1.4327 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.60 -0.20 0.00 -0.02 0.01 0.00 0.10 -0.03 2 6 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.36 -0.25 -0.20 0.00 0.00 0.00 0.06 -0.04 -0.03 4 1 -0.45 -0.21 -0.14 0.00 0.00 0.00 -0.07 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.01 -0.04 -0.02 7 1 0.01 -0.02 0.00 -0.17 0.66 -0.08 -0.13 0.51 -0.06 8 1 0.00 0.01 -0.02 0.03 -0.07 0.33 0.02 -0.05 0.24 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.02 0.08 0.00 0.00 0.02 0.01 -0.02 0.09 11 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.14 0.02 -0.02 0.06 -0.01 -0.01 0.04 -0.01 13 1 -0.01 0.03 -0.16 0.01 -0.01 0.09 0.00 -0.01 0.05 14 1 -0.15 0.03 0.08 0.10 -0.02 -0.05 0.07 -0.01 -0.03 15 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.02 0.04 -0.01 16 1 -0.05 0.03 0.02 -0.22 0.12 0.09 0.28 -0.16 -0.11 17 1 0.00 0.00 -0.07 0.00 0.00 -0.32 0.00 0.00 0.41 18 1 0.08 0.05 0.03 0.37 0.21 0.16 -0.47 -0.26 -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 55 56 57 A A A Frequencies -- 3074.3601 3127.5015 3135.9751 Red. masses -- 1.0836 1.0988 1.1025 Frc consts -- 6.0342 6.3324 6.3883 IR Inten -- 10.3861 2.0581 14.3452 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.09 0.03 0.00 0.05 -0.01 0.02 0.60 -0.21 2 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.08 -0.01 3 1 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.18 0.10 0.09 4 1 0.07 0.03 0.02 0.05 0.02 0.02 0.51 0.23 0.17 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 0.01 -0.01 0.04 -0.07 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.10 -0.39 0.03 0.00 0.00 0.00 8 1 -0.02 0.03 -0.14 0.07 -0.15 0.84 0.00 0.00 -0.02 9 6 -0.01 0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.09 -0.17 0.95 0.00 -0.02 0.10 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.03 0.03 0.01 12 1 -0.01 0.02 0.00 -0.05 0.17 -0.02 0.08 -0.29 0.05 13 1 -0.01 0.02 -0.13 -0.01 0.03 -0.19 -0.01 0.01 -0.03 14 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.27 -0.04 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 17 1 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 18 1 0.03 0.02 0.01 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.5331 3140.2134 3146.2451 Red. masses -- 1.1026 1.1020 1.1016 Frc consts -- 6.3912 6.4027 6.4247 IR Inten -- 21.2557 19.4750 4.3395 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.28 0.10 0.00 -0.05 0.02 -0.02 -0.16 0.06 2 6 0.02 0.04 0.00 0.00 0.01 0.00 -0.06 0.03 0.01 3 1 0.07 -0.04 -0.04 0.05 -0.04 -0.03 0.45 -0.32 -0.26 4 1 -0.25 -0.11 -0.08 0.01 0.01 0.00 0.29 0.15 0.10 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 -0.02 0.00 0.00 0.00 7 1 0.02 -0.07 0.01 0.03 -0.11 0.01 -0.01 0.02 0.00 8 1 0.01 -0.01 0.08 0.01 -0.03 0.20 0.00 0.01 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.01 -0.03 0.15 0.00 0.01 -0.05 11 6 -0.06 0.05 0.03 0.00 0.04 -0.08 0.00 0.00 0.01 12 1 0.15 -0.54 0.09 0.14 -0.47 0.06 -0.01 0.03 0.00 13 1 -0.03 0.04 -0.17 0.07 -0.11 0.75 -0.01 0.01 -0.07 14 1 0.59 -0.09 -0.30 -0.25 0.05 0.11 0.03 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.04 16 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.20 0.13 0.09 17 1 0.00 0.00 0.02 0.00 0.00 -0.05 0.01 0.01 -0.44 18 1 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.37 -0.21 -0.15 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 -- 3148.6648 3170.2440 3837.3752 Red. masses -- 1.1014 1.1016 1.0685 Frc consts -- 6.4337 6.5231 9.2701 IR Inten -- 22.0943 3.3065 41.0588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.09 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.06 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.41 -0.29 -0.24 0.05 -0.03 -0.03 0.00 0.00 0.00 4 1 0.33 0.16 0.12 0.03 0.01 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 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 -0.02 0.00 0.00 -0.01 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 -0.05 -0.06 0.03 0.06 0.00 0.00 0.00 16 1 0.14 -0.09 -0.07 0.69 -0.41 -0.27 0.00 0.00 0.00 17 1 -0.01 -0.01 0.52 -0.01 0.01 -0.50 0.00 0.00 0.00 18 1 0.38 0.22 0.15 0.11 0.07 0.06 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 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.04 -0.06 ------------------- - 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 -- 912.632842191.469752271.95380 X 0.99858 0.04721 0.02448 Y -0.04620 0.99811 -0.04060 Z -0.02635 0.03941 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09491 0.03952 0.03812 Rotational constants (GHZ): 1.97751 0.82353 0.79436 Zero-point vibrational energy 509249.0 (Joules/Mol) 121.71342 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.56 139.34 160.01 229.80 265.84 (Kelvin) 318.05 336.48 347.70 381.92 397.91 416.54 478.91 486.90 529.54 578.00 672.21 736.47 853.28 874.81 1104.62 1179.64 1235.76 1300.42 1366.62 1373.16 1409.24 1462.23 1479.29 1552.63 1607.76 1673.36 1692.04 1766.17 1837.34 1851.39 1913.85 1934.51 1989.46 2015.25 2025.26 2032.08 2036.83 2056.36 2134.30 2142.71 2151.11 2152.76 2172.55 2173.22 2186.78 4398.30 4399.99 4411.37 4414.16 4423.31 4499.77 4511.96 4512.77 4518.06 4526.74 4530.22 4561.27 5521.12 Zero-point correction= 0.193963 (Hartree/Particle) Thermal correction to Energy= 0.206091 Thermal correction to Enthalpy= 0.207036 Thermal correction to Gibbs Free Energy= 0.155761 Sum of electronic and zero-point Energies= -536.991434 Sum of electronic and thermal Energies= -536.979305 Sum of electronic and thermal Enthalpies= -536.978361 Sum of electronic and thermal Free Energies= -537.029636 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.324 44.201 107.917 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.898 Vibrational 127.547 38.239 35.733 Vibration 1 0.594 1.981 5.329 Vibration 2 0.603 1.951 3.517 Vibration 3 0.607 1.940 3.248 Vibration 4 0.622 1.892 2.553 Vibration 5 0.631 1.861 2.280 Vibration 6 0.648 1.809 1.950 Vibration 7 0.654 1.789 1.849 Vibration 8 0.658 1.777 1.791 Vibration 9 0.671 1.736 1.626 Vibration 10 0.678 1.717 1.555 Vibration 11 0.686 1.693 1.477 Vibration 12 0.715 1.610 1.246 Vibration 13 0.719 1.599 1.220 Vibration 14 0.741 1.538 1.088 Vibration 15 0.767 1.466 0.956 Vibration 16 0.824 1.323 0.745 Vibration 17 0.867 1.224 0.629 Vibration 18 0.951 1.047 0.462 Vibration 19 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.226552D-71 -71.644833 -164.968324 Total V=0 0.372924D+18 17.571620 40.460150 Vib (Bot) 0.207484D-85 -85.683015 -197.292433 Vib (Bot) 1 0.535898D+01 0.729082 1.678773 Vib (Bot) 2 0.212040D+01 0.326419 0.751607 Vib (Bot) 3 0.184113D+01 0.265085 0.610382 Vib (Bot) 4 0.126585D+01 0.102383 0.235746 Vib (Bot) 5 0.108524D+01 0.035525 0.081800 Vib (Bot) 6 0.894418D+00 -0.048460 -0.111582 Vib (Bot) 7 0.840747D+00 -0.075335 -0.173464 Vib (Bot) 8 0.810749D+00 -0.091114 -0.209797 Vib (Bot) 9 0.729730D+00 -0.136838 -0.315081 Vib (Bot) 10 0.696433D+00 -0.157121 -0.361784 Vib (Bot) 11 0.660720D+00 -0.179982 -0.414425 Vib (Bot) 12 0.560344D+00 -0.251545 -0.579205 Vib (Bot) 13 0.549246D+00 -0.260233 -0.599209 Vib (Bot) 14 0.495322D+00 -0.305113 -0.702547 Vib (Bot) 15 0.443112D+00 -0.353487 -0.813934 Vib (Bot) 16 0.361871D+00 -0.441446 -1.016467 Vib (Bot) 17 0.317684D+00 -0.498005 -1.146698 Vib (Bot) 18 0.253573D+00 -0.595897 -1.372105 Vib (Bot) 19 0.243553D+00 -0.613407 -1.412421 Vib (V=0) 0.341537D+04 3.533438 8.136041 Vib (V=0) 1 0.588225D+01 0.769543 1.771939 Vib (V=0) 2 0.267856D+01 0.427901 0.985279 Vib (V=0) 3 0.240782D+01 0.381624 0.878721 Vib (V=0) 4 0.186102D+01 0.269752 0.621126 Vib (V=0) 5 0.169488D+01 0.229140 0.527613 Vib (V=0) 6 0.152469D+01 0.183181 0.421789 Vib (V=0) 7 0.147819D+01 0.169730 0.390818 Vib (V=0) 8 0.145253D+01 0.162125 0.373307 Vib (V=0) 9 0.138459D+01 0.141322 0.325407 Vib (V=0) 10 0.135733D+01 0.132686 0.305521 Vib (V=0) 11 0.132858D+01 0.123389 0.284114 Vib (V=0) 12 0.125099D+01 0.097254 0.223935 Vib (V=0) 13 0.124275D+01 0.094382 0.217323 Vib (V=0) 14 0.120381D+01 0.080557 0.185489 Vib (V=0) 15 0.116809D+01 0.067477 0.155372 Vib (V=0) 16 0.111721D+01 0.048136 0.110836 Vib (V=0) 17 0.109239D+01 0.038377 0.088366 Vib (V=0) 18 0.106062D+01 0.025561 0.058857 Vib (V=0) 19 0.105616D+01 0.023731 0.054643 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.763066D+06 5.882562 13.545099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000477 -0.000000335 0.000000836 2 6 0.000006507 -0.000003323 0.000002659 3 1 0.000001908 0.000002115 -0.000001027 4 1 0.000003720 0.000001985 0.000002917 5 6 0.000017496 -0.000010292 -0.000021373 6 6 -0.000004969 0.000004722 0.000007707 7 1 0.000002397 -0.000004671 -0.000002157 8 1 -0.000000405 -0.000000635 -0.000004218 9 6 0.000005338 -0.000011798 -0.000011200 10 1 -0.000001464 -0.000000769 0.000003689 11 6 0.000002879 -0.000000468 0.000000758 12 1 0.000000624 -0.000001939 0.000000207 13 1 -0.000000755 -0.000000464 -0.000002003 14 1 -0.000000426 -0.000000457 0.000001323 15 6 0.000001060 0.000006222 0.000003313 16 1 -0.000000750 -0.000000341 -0.000001430 17 1 0.000000455 -0.000000746 -0.000004906 18 1 0.000000503 0.000002789 0.000000385 19 8 -0.000014368 0.000008203 0.000003163 20 8 -0.000009846 0.000004644 0.000017575 21 8 -0.000010190 0.000001735 0.000016000 22 8 0.000005615 0.000006010 -0.000017479 23 1 -0.000005808 -0.000002188 0.000005260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021373 RMS 0.000006651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032662 RMS 0.000005571 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 0.00208 0.00279 0.00356 0.00480 Eigenvalues --- 0.00683 0.00775 0.01690 0.03425 0.03929 Eigenvalues --- 0.04021 0.04262 0.04404 0.04463 0.04516 Eigenvalues --- 0.04567 0.04635 0.04688 0.05493 0.06668 Eigenvalues --- 0.07064 0.07148 0.07689 0.11282 0.12319 Eigenvalues --- 0.12338 0.12677 0.13406 0.13440 0.13902 Eigenvalues --- 0.14522 0.14639 0.15038 0.17984 0.18540 Eigenvalues --- 0.18813 0.19306 0.20800 0.21757 0.24080 Eigenvalues --- 0.27481 0.28269 0.29305 0.30485 0.31323 Eigenvalues --- 0.32292 0.33607 0.34062 0.34110 0.34200 Eigenvalues --- 0.34246 0.34310 0.34423 0.34654 0.34728 Eigenvalues --- 0.34886 0.34949 0.35161 0.35670 0.38476 Eigenvalues --- 0.43772 0.52794 0.53275 Angle between quadratic step and forces= 76.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013624 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06041 0.00000 0.00000 0.00000 0.00000 2.06042 R2 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 R3 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R4 2.86766 0.00001 0.00000 0.00003 0.00003 2.86769 R5 2.89392 0.00001 0.00000 0.00003 0.00003 2.89395 R6 2.86663 0.00001 0.00000 0.00003 0.00003 2.86666 R7 2.80625 -0.00003 0.00000 -0.00014 -0.00014 2.80611 R8 2.06411 0.00001 0.00000 0.00002 0.00002 2.06413 R9 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R10 2.88108 0.00000 0.00000 -0.00002 -0.00002 2.88107 R11 2.06455 0.00000 0.00000 0.00001 0.00001 2.06456 R12 2.87165 0.00000 0.00000 0.00000 0.00000 2.87164 R13 2.69700 0.00001 0.00000 0.00004 0.00004 2.69704 R14 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R15 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R16 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R17 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R18 2.05560 0.00000 0.00000 0.00001 0.00001 2.05561 R19 2.05984 0.00000 0.00000 0.00001 0.00001 2.05984 R20 2.45204 -0.00002 0.00000 -0.00002 -0.00002 2.45202 R21 2.69622 0.00001 0.00000 0.00007 0.00007 2.69628 R22 1.81778 0.00000 0.00000 0.00001 0.00001 1.81778 A1 1.90113 0.00000 0.00000 0.00000 0.00000 1.90113 A2 1.89437 0.00000 0.00000 0.00000 0.00000 1.89437 A3 1.94357 0.00000 0.00000 0.00001 0.00001 1.94358 A4 1.88696 0.00000 0.00000 0.00000 0.00000 1.88695 A5 1.91690 0.00000 0.00000 -0.00001 -0.00001 1.91688 A6 1.91983 0.00000 0.00000 0.00000 0.00000 1.91984 A7 1.97702 0.00001 0.00000 0.00002 0.00002 1.97704 A8 1.95602 0.00000 0.00000 0.00000 0.00000 1.95602 A9 1.78808 0.00000 0.00000 -0.00001 -0.00001 1.78807 A10 1.98870 0.00000 0.00000 -0.00002 -0.00002 1.98868 A11 1.85724 0.00000 0.00000 0.00001 0.00001 1.85725 A12 1.87953 0.00000 0.00000 0.00001 0.00001 1.87954 A13 1.87655 -0.00001 0.00000 -0.00002 -0.00002 1.87654 A14 1.90523 -0.00001 0.00000 -0.00001 -0.00001 1.90522 A15 2.03509 0.00002 0.00000 0.00007 0.00007 2.03517 A16 1.86616 0.00000 0.00000 -0.00004 -0.00004 1.86612 A17 1.86231 0.00000 0.00000 0.00000 0.00000 1.86230 A18 1.91081 -0.00001 0.00000 -0.00001 -0.00001 1.91080 A19 1.91612 0.00000 0.00000 0.00002 0.00002 1.91614 A20 1.94816 0.00000 0.00000 0.00001 0.00001 1.94817 A21 1.98127 0.00001 0.00000 0.00001 0.00001 1.98129 A22 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A23 1.75414 0.00000 0.00000 -0.00003 -0.00003 1.75411 A24 1.95115 0.00000 0.00000 -0.00002 -0.00002 1.95113 A25 1.92252 0.00000 0.00000 0.00001 0.00001 1.92253 A26 1.93555 0.00000 0.00000 0.00000 0.00000 1.93555 A27 1.92621 0.00000 0.00000 -0.00002 -0.00002 1.92619 A28 1.88449 0.00000 0.00000 0.00001 0.00001 1.88450 A29 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A30 1.90396 0.00000 0.00000 -0.00001 -0.00001 1.90395 A31 1.91414 0.00000 0.00000 0.00001 0.00001 1.91414 A32 1.92653 0.00000 0.00000 -0.00005 -0.00005 1.92648 A33 1.92137 0.00000 0.00000 0.00002 0.00002 1.92140 A34 1.89398 0.00000 0.00000 0.00001 0.00001 1.89399 A35 1.90457 0.00000 0.00000 0.00001 0.00001 1.90458 A36 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A37 1.97879 -0.00002 0.00000 -0.00004 -0.00004 1.97874 A38 1.90289 0.00000 0.00000 -0.00003 -0.00003 1.90286 A39 1.76945 -0.00001 0.00000 -0.00008 -0.00008 1.76937 D1 0.83844 0.00000 0.00000 -0.00015 -0.00015 0.83829 D2 3.11834 0.00000 0.00000 -0.00016 -0.00016 3.11818 D3 -1.15476 0.00000 0.00000 -0.00016 -0.00016 -1.15491 D4 -1.26900 0.00000 0.00000 -0.00015 -0.00015 -1.26915 D5 1.01090 0.00000 0.00000 -0.00016 -0.00016 1.01073 D6 3.02099 0.00000 0.00000 -0.00016 -0.00016 3.02083 D7 2.93935 0.00000 0.00000 -0.00014 -0.00014 2.93921 D8 -1.06394 0.00000 0.00000 -0.00015 -0.00015 -1.06409 D9 0.94615 0.00000 0.00000 -0.00015 -0.00015 0.94600 D10 -1.23238 0.00000 0.00000 -0.00007 -0.00007 -1.23245 D11 3.03237 0.00000 0.00000 -0.00001 -0.00001 3.03236 D12 0.85642 0.00000 0.00000 -0.00004 -0.00004 0.85638 D13 2.78736 0.00000 0.00000 -0.00007 -0.00007 2.78729 D14 0.76892 0.00000 0.00000 -0.00001 -0.00001 0.76891 D15 -1.40703 0.00000 0.00000 -0.00004 -0.00004 -1.40707 D16 0.71888 0.00000 0.00000 -0.00007 -0.00007 0.71881 D17 -1.29955 0.00000 0.00000 -0.00001 -0.00001 -1.29957 D18 2.80768 0.00000 0.00000 -0.00004 -0.00004 2.80764 D19 -1.14773 0.00000 0.00000 -0.00032 -0.00032 -1.14805 D20 3.04955 0.00000 0.00000 -0.00031 -0.00031 3.04925 D21 0.94803 0.00000 0.00000 -0.00029 -0.00029 0.94774 D22 1.12619 0.00000 0.00000 -0.00032 -0.00032 1.12587 D23 -0.95972 0.00000 0.00000 -0.00030 -0.00030 -0.96002 D24 -3.06124 0.00000 0.00000 -0.00028 -0.00028 -3.06152 D25 -3.10130 0.00000 0.00000 -0.00032 -0.00032 -3.10162 D26 1.09598 0.00000 0.00000 -0.00030 -0.00030 1.09568 D27 -1.00554 0.00000 0.00000 -0.00028 -0.00028 -1.00582 D28 3.13214 0.00000 0.00000 0.00006 0.00006 3.13220 D29 1.05283 0.00000 0.00000 0.00004 0.00004 1.05287 D30 -1.08605 0.00000 0.00000 0.00006 0.00006 -1.08600 D31 -0.97501 0.00000 0.00000 0.00006 0.00006 -0.97496 D32 -3.08633 0.00000 0.00000 0.00003 0.00003 -3.08630 D33 0.97250 0.00000 0.00000 0.00004 0.00004 0.97254 D34 1.12141 0.00000 0.00000 0.00008 0.00008 1.12149 D35 -0.98990 0.00000 0.00000 0.00005 0.00005 -0.98985 D36 3.06893 0.00000 0.00000 0.00006 0.00006 3.06899 D37 3.13506 0.00000 0.00000 0.00002 0.00002 3.13508 D38 1.02374 0.00000 0.00000 0.00000 0.00000 1.02374 D39 -1.20062 0.00000 0.00000 0.00001 0.00001 -1.20061 D40 1.07844 0.00000 0.00000 0.00003 0.00003 1.07847 D41 -1.00671 0.00000 0.00000 0.00000 0.00000 -1.00671 D42 -3.11867 0.00000 0.00000 0.00003 0.00003 -3.11865 D43 -1.04094 0.00000 0.00000 0.00000 0.00000 -1.04094 D44 -3.12609 0.00000 0.00000 -0.00003 -0.00003 -3.12612 D45 1.04513 0.00000 0.00000 -0.00001 -0.00001 1.04513 D46 -2.96423 0.00000 0.00000 0.00004 0.00004 -2.96420 D47 1.23380 0.00000 0.00000 0.00001 0.00001 1.23381 D48 -0.87816 0.00000 0.00000 0.00003 0.00003 -0.87813 D49 1.08317 0.00000 0.00000 0.00003 0.00003 1.08320 D50 3.12764 0.00000 0.00000 0.00004 0.00004 3.12768 D51 -1.13964 0.00000 0.00000 0.00003 0.00003 -1.13961 D52 1.89229 0.00000 0.00000 0.00041 0.00041 1.89270 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-7.932461D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R6 R(5,15) 1.517 -DE/DX = 0.0 ! ! R7 R(5,19) 1.485 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5246 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5196 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4272 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0894 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.09 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4268 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9619 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9268 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5393 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3585 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1146 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.83 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9983 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.2751 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0716 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.4497 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.944 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4123 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.6894 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5187 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1618 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6023 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9231 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7024 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4813 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7855 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.6216 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.5187 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.99 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.5049 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.7925 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1521 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.8989 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3639 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9734 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2891 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0889 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.672 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3821 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0866 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5172 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1237 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0261 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3763 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.0276 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3821 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.039 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.6676 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.1627 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.7084 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.9201 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.0898 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.4123 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.9592 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.2105 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -70.6101 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 173.7422 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 49.0694 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 159.7037 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 44.056 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -80.6168 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 41.1888 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -74.4589 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 160.8683 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.7599 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.7266 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.3181 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.5258 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.9877 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.3962 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.6914 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.7951 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.6134 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 179.4583 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 60.3227 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.2263 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.8642 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8334 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 55.72 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.2523 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.7169 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 175.8365 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.6254 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.6562 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -68.7904 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.7901 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.6803 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.6868 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.6414 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.1118 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.8817 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -169.8381 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 70.6916 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -50.3149 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 62.0612 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 179.2006 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.2964 -DE/DX = 0.0 ! ! 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Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 6 days 16 hours 17 minutes 11.2 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 14:05:55 2017.