Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496192/Gau-20272.inp" -scrdir="/scratch/9496192/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 20277. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=42-mha-14-b08-avtz.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M008 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.6231 1.09647 -1.12137 1 1.83422 2.09469 -0.72047 1 0.78235 1.19031 -1.82053 1 2.5039 0.75588 -1.67679 6 1.29535 0.11222 0.0081 6 0.01502 0.54296 0.78381 1 -0.07092 -0.10115 1.67449 1 0.15977 1.5637 1.15777 6 -1.26621 0.49566 0.0052 1 0.58954 -1.12266 -1.36905 6 -2.37317 1.4848 0.189 1 -1.98725 2.50951 0.23874 1 -2.93041 1.29604 1.12471 1 -3.09265 1.41779 -0.63416 6 2.46945 -0.02441 0.97847 1 2.25845 -0.7935 1.72969 1 2.65824 0.92247 1.49694 1 3.37688 -0.31437 0.43841 8 1.11205 -1.21499 -0.55419 8 -1.61228 -0.67395 -0.59808 8 -1.5126 -1.81411 0.29194 1 -0.56082 -2.04046 0.18366 The following ModRedundant input section has been read: B 20 21 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(1,3) 1.0975 estimate D2E/DX2 ! ! R3 R(1,4) 1.0956 estimate D2E/DX2 ! ! R4 R(1,5) 1.5336 estimate D2E/DX2 ! ! R5 R(5,6) 1.5577 estimate D2E/DX2 ! ! R6 R(5,15) 1.5293 estimate D2E/DX2 ! ! R7 R(5,19) 1.453 estimate D2E/DX2 ! ! R8 R(6,7) 1.1025 estimate D2E/DX2 ! ! R9 R(6,8) 1.0967 estimate D2E/DX2 ! ! R10 R(6,9) 1.5 estimate D2E/DX2 ! ! R11 R(9,11) 1.4958 estimate D2E/DX2 ! ! R12 R(9,20) 1.3608 estimate D2E/DX2 ! ! R13 R(10,19) 0.9724 estimate D2E/DX2 ! ! R14 R(11,12) 1.0961 estimate D2E/DX2 ! ! R15 R(11,13) 1.1053 estimate D2E/DX2 ! ! R16 R(11,14) 1.0953 estimate D2E/DX2 ! ! R17 R(15,16) 1.0956 estimate D2E/DX2 ! ! R18 R(15,17) 1.0959 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(20,21) 1.4498 Frozen ! ! R21 R(21,22) 0.9843 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.6165 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.2793 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.8686 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6331 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.1211 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.223 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.4042 estimate D2E/DX2 ! ! A8 A(1,5,15) 111.1357 estimate D2E/DX2 ! ! A9 A(1,5,19) 109.1586 estimate D2E/DX2 ! ! A10 A(6,5,15) 109.8612 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9743 estimate D2E/DX2 ! ! A12 A(15,5,19) 105.1169 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.7468 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.5843 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.775 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1751 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.5318 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6075 estimate D2E/DX2 ! ! A19 A(6,9,11) 123.1931 estimate D2E/DX2 ! ! A20 A(6,9,20) 118.3237 estimate D2E/DX2 ! ! A21 A(11,9,20) 115.7623 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.2979 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.3572 estimate D2E/DX2 ! ! A24 A(9,11,14) 110.6896 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.3815 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.8184 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.1334 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.4828 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.8083 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.2983 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.3794 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.1719 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.6236 estimate D2E/DX2 ! ! A34 A(5,19,10) 107.7788 estimate D2E/DX2 ! ! A35 A(9,20,21) 112.7238 estimate D2E/DX2 ! ! A36 A(20,21,22) 100.3583 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 62.2081 estimate D2E/DX2 ! ! D2 D(2,1,5,15) -60.6638 estimate D2E/DX2 ! ! D3 D(2,1,5,19) -176.1505 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -57.4277 estimate D2E/DX2 ! ! D5 D(3,1,5,15) 179.7004 estimate D2E/DX2 ! ! D6 D(3,1,5,19) 64.2137 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -177.9133 estimate D2E/DX2 ! ! D8 D(4,1,5,15) 59.2148 estimate D2E/DX2 ! ! D9 D(4,1,5,19) -56.2719 estimate D2E/DX2 ! ! D10 D(1,5,6,7) -170.8091 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -56.2147 estimate D2E/DX2 ! ! D12 D(1,5,6,9) 66.21 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -47.21 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 67.3844 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -170.191 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 68.0244 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -177.3812 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -54.9565 estimate D2E/DX2 ! ! D19 D(1,5,15,16) -175.0487 estimate D2E/DX2 ! ! D20 D(1,5,15,17) 64.8168 estimate D2E/DX2 ! ! D21 D(1,5,15,18) -55.5025 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 61.1954 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -58.9391 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.2584 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -57.0861 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -177.2205 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 62.4602 estimate D2E/DX2 ! ! D28 D(1,5,19,10) -42.471 estimate D2E/DX2 ! ! D29 D(6,5,19,10) 80.0322 estimate D2E/DX2 ! ! D30 D(15,5,19,10) -161.7627 estimate D2E/DX2 ! ! D31 D(5,6,9,11) -144.5956 estimate D2E/DX2 ! ! D32 D(5,6,9,20) 54.9068 estimate D2E/DX2 ! ! D33 D(7,6,9,11) 93.3683 estimate D2E/DX2 ! ! D34 D(7,6,9,20) -67.1294 estimate D2E/DX2 ! ! D35 D(8,6,9,11) -22.1832 estimate D2E/DX2 ! ! D36 D(8,6,9,20) 177.3191 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 44.8648 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -74.918 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 166.0168 estimate D2E/DX2 ! ! D40 D(20,9,11,12) -154.1802 estimate D2E/DX2 ! ! D41 D(20,9,11,13) 86.037 estimate D2E/DX2 ! ! D42 D(20,9,11,14) -33.0283 estimate D2E/DX2 ! ! D43 D(6,9,20,21) 48.704 estimate D2E/DX2 ! ! D44 D(11,9,20,21) -113.2244 estimate D2E/DX2 ! ! D45 D(9,20,21,22) -85.6422 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623103 1.096467 -1.121373 2 1 0 1.834223 2.094689 -0.720465 3 1 0 0.782351 1.190314 -1.820527 4 1 0 2.503899 0.755880 -1.676791 5 6 0 1.295352 0.112219 0.008097 6 6 0 0.015023 0.542963 0.783813 7 1 0 -0.070915 -0.101148 1.674493 8 1 0 0.159767 1.563703 1.157773 9 6 0 -1.266212 0.495662 0.005204 10 1 0 0.589541 -1.122661 -1.369048 11 6 0 -2.373166 1.484795 0.189000 12 1 0 -1.987247 2.509507 0.238744 13 1 0 -2.930411 1.296041 1.124711 14 1 0 -3.092647 1.417787 -0.634155 15 6 0 2.469451 -0.024411 0.978469 16 1 0 2.258452 -0.793495 1.729687 17 1 0 2.658238 0.922473 1.496935 18 1 0 3.376880 -0.314372 0.438407 19 8 0 1.112050 -1.214993 -0.554190 20 8 0 -1.612280 -0.673953 -0.598082 21 8 0 -1.512598 -1.814107 0.291935 22 1 0 -0.560818 -2.040461 0.183664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096242 0.000000 3 H 1.097491 1.770442 0.000000 4 H 1.095578 1.776354 1.781325 0.000000 5 C 1.533580 2.179764 2.183878 2.171113 0.000000 6 C 2.553825 2.824924 2.791136 3.506338 1.557728 7 H 3.481500 3.766573 3.822447 4.312223 2.165430 8 H 2.748485 2.571678 3.065502 3.765938 2.172122 9 C 3.158842 3.563170 2.830626 4.136491 2.590106 10 H 2.460513 3.510162 2.364500 2.699702 1.979805 11 C 4.223511 4.347553 3.752626 5.272405 3.921060 12 H 4.108677 3.961791 3.694799 5.187955 4.071320 13 H 5.081261 5.171484 4.740275 6.137745 4.528282 14 H 4.751729 4.973901 4.058920 5.731190 4.622935 15 C 2.526264 2.789350 3.486580 2.767751 1.529313 16 H 3.479104 3.811144 4.326476 3.750320 2.170657 17 H 2.820871 2.640067 3.820503 3.181841 2.174996 18 H 2.738451 3.086479 3.754789 2.526182 2.167927 19 O 2.434280 3.391633 2.738213 2.661168 1.453017 20 O 3.725040 4.422526 3.271715 4.488983 3.072433 21 O 4.505719 5.244507 4.330800 5.158775 3.416999 22 H 4.038929 4.863449 4.032219 4.546791 2.847845 6 7 8 9 10 6 C 0.000000 7 H 1.102531 0.000000 8 H 1.096680 1.758392 0.000000 9 C 1.500011 2.138093 2.121920 0.000000 10 H 2.781939 3.277626 3.712961 2.819815 0.000000 11 C 2.635203 3.165796 2.713024 1.495832 4.243109 12 H 2.858930 3.542488 2.519688 2.151744 4.734710 13 H 3.059235 3.229724 3.101925 2.159505 4.945606 14 H 3.526126 4.094861 3.716247 2.143586 4.533481 15 C 2.526662 2.635109 2.808718 3.895241 3.201726 16 H 2.777368 2.430708 3.207483 4.130257 3.534936 17 H 2.763902 2.920206 2.601646 4.220040 4.083618 18 H 3.486605 3.668878 3.794004 4.733088 3.418989 19 O 2.466603 2.758094 3.399825 2.982514 0.972386 20 O 2.457363 2.805086 3.351161 1.360778 2.375656 21 O 2.851552 2.631377 3.867309 2.340503 2.766939 22 H 2.714010 2.494697 3.802385 2.638437 2.139298 11 12 13 14 15 11 C 0.000000 12 H 1.096103 0.000000 13 H 1.105308 1.773977 0.000000 14 H 1.095321 1.782053 1.770523 0.000000 15 C 5.133411 5.179777 5.560889 5.968034 0.000000 16 H 5.386669 5.581997 5.626407 6.253941 1.095600 17 H 5.228951 5.067766 5.613475 6.153012 1.095918 18 H 6.030111 6.065313 6.545713 6.782739 1.095067 19 O 4.470785 4.909815 5.046334 4.961593 2.368347 20 O 2.420462 3.312898 2.930249 2.562843 4.423567 21 O 3.410854 4.349915 3.518058 3.714746 4.419395 22 H 3.963845 4.768642 4.199141 4.363309 3.725413 16 17 18 19 20 16 H 0.000000 17 H 1.777231 0.000000 18 H 1.774216 1.779526 0.000000 19 O 2.589979 3.341642 2.631696 0.000000 20 O 4.518337 5.017469 5.108358 2.777881 0.000000 21 O 4.162883 5.131936 5.116410 2.821993 1.449834 22 H 3.448680 4.567930 4.306941 2.006069 1.893157 21 22 21 O 0.000000 22 H 0.984299 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623103 -1.096467 1.121373 2 1 0 1.834223 -2.094689 0.720465 3 1 0 0.782351 -1.190314 1.820527 4 1 0 2.503899 -0.755880 1.676791 5 6 0 1.295352 -0.112219 -0.008097 6 6 0 0.015023 -0.542963 -0.783813 7 1 0 -0.070915 0.101148 -1.674493 8 1 0 0.159767 -1.563703 -1.157773 9 6 0 -1.266212 -0.495662 -0.005204 10 1 0 0.589541 1.122661 1.369048 11 6 0 -2.373166 -1.484795 -0.189000 12 1 0 -1.987247 -2.509507 -0.238744 13 1 0 -2.930411 -1.296041 -1.124711 14 1 0 -3.092647 -1.417787 0.634155 15 6 0 2.469451 0.024411 -0.978469 16 1 0 2.258452 0.793495 -1.729687 17 1 0 2.658238 -0.922473 -1.496935 18 1 0 3.376880 0.314372 -0.438407 19 8 0 1.112050 1.214993 0.554190 20 8 0 -1.612280 0.673953 0.598082 21 8 0 -1.512598 1.814107 -0.291935 22 1 0 -0.560818 2.040461 -0.183664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2676950 1.1670537 0.9659182 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9698077789 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9553846397 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.034153871 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.31960 -19.29443 -19.26588 -10.36393 -10.34985 Alpha occ. eigenvalues -- -10.29850 -10.28974 -10.28789 -10.28313 -1.22974 Alpha occ. eigenvalues -- -1.13350 -1.02791 -0.90892 -0.85828 -0.80417 Alpha occ. eigenvalues -- -0.80031 -0.69157 -0.66976 -0.61779 -0.58726 Alpha occ. eigenvalues -- -0.57602 -0.56142 -0.54674 -0.53015 -0.50553 Alpha occ. eigenvalues -- -0.49744 -0.48795 -0.48072 -0.47619 -0.46384 Alpha occ. eigenvalues -- -0.45374 -0.44646 -0.42408 -0.38275 -0.38154 Alpha occ. eigenvalues -- -0.37315 -0.26354 Alpha virt. eigenvalues -- 0.02645 0.03387 0.03550 0.04176 0.05071 Alpha virt. eigenvalues -- 0.05279 0.05686 0.05745 0.06108 0.07463 Alpha virt. eigenvalues -- 0.07664 0.07909 0.08458 0.09645 0.10533 Alpha virt. eigenvalues -- 0.10794 0.11348 0.11465 0.11758 0.11934 Alpha virt. eigenvalues -- 0.12566 0.13009 0.13155 0.13859 0.14456 Alpha virt. eigenvalues -- 0.14470 0.14687 0.14833 0.15778 0.16178 Alpha virt. eigenvalues -- 0.16996 0.17163 0.17828 0.18536 0.18877 Alpha virt. eigenvalues -- 0.19430 0.20041 0.20465 0.20775 0.21629 Alpha virt. eigenvalues -- 0.22000 0.22566 0.23169 0.23371 0.23731 Alpha virt. eigenvalues -- 0.24010 0.24354 0.25072 0.25807 0.26219 Alpha virt. eigenvalues -- 0.26518 0.27312 0.27643 0.28318 0.28777 Alpha virt. eigenvalues -- 0.28977 0.29364 0.30058 0.30132 0.31304 Alpha virt. eigenvalues -- 0.31528 0.31783 0.32386 0.32867 0.33381 Alpha virt. eigenvalues -- 0.33810 0.34402 0.34683 0.34780 0.35783 Alpha virt. eigenvalues -- 0.35993 0.36334 0.36854 0.37067 0.37731 Alpha virt. eigenvalues -- 0.37855 0.38255 0.38740 0.38876 0.39435 Alpha virt. eigenvalues -- 0.40030 0.40833 0.40964 0.41538 0.41929 Alpha virt. eigenvalues -- 0.42171 0.42895 0.43388 0.43765 0.44040 Alpha virt. eigenvalues -- 0.44318 0.44926 0.45432 0.46303 0.46417 Alpha virt. eigenvalues -- 0.46865 0.47387 0.47564 0.48164 0.48739 Alpha virt. eigenvalues -- 0.49051 0.49427 0.50440 0.50443 0.51250 Alpha virt. eigenvalues -- 0.51340 0.51529 0.52450 0.52735 0.53338 Alpha virt. eigenvalues -- 0.53610 0.53775 0.54224 0.54712 0.55336 Alpha virt. eigenvalues -- 0.55633 0.56402 0.56737 0.57488 0.58180 Alpha virt. eigenvalues -- 0.59270 0.59340 0.59999 0.60328 0.61044 Alpha virt. eigenvalues -- 0.61441 0.61979 0.62661 0.62993 0.63533 Alpha virt. eigenvalues -- 0.64019 0.64844 0.66131 0.66978 0.67703 Alpha virt. eigenvalues -- 0.67848 0.68916 0.69584 0.69996 0.70739 Alpha virt. eigenvalues -- 0.71555 0.72656 0.73283 0.73526 0.74569 Alpha virt. eigenvalues -- 0.75314 0.75507 0.76008 0.76095 0.77070 Alpha virt. eigenvalues -- 0.77647 0.78285 0.78491 0.80069 0.80308 Alpha virt. eigenvalues -- 0.80645 0.81089 0.82359 0.82754 0.83336 Alpha virt. eigenvalues -- 0.84144 0.84927 0.86093 0.86288 0.86923 Alpha virt. eigenvalues -- 0.87471 0.87668 0.88095 0.88490 0.89193 Alpha virt. eigenvalues -- 0.90253 0.90591 0.91314 0.91950 0.92350 Alpha virt. eigenvalues -- 0.93207 0.93790 0.94176 0.94919 0.95284 Alpha virt. eigenvalues -- 0.95534 0.96345 0.96760 0.97552 0.97647 Alpha virt. eigenvalues -- 0.98358 0.99909 0.99989 1.00573 1.01207 Alpha virt. eigenvalues -- 1.01705 1.02393 1.02777 1.02825 1.03562 Alpha virt. eigenvalues -- 1.05054 1.05355 1.06367 1.07078 1.07817 Alpha virt. eigenvalues -- 1.07954 1.08208 1.09239 1.09951 1.10204 Alpha virt. eigenvalues -- 1.10650 1.10687 1.12294 1.12930 1.13789 Alpha virt. eigenvalues -- 1.14443 1.14611 1.15310 1.15972 1.16376 Alpha virt. eigenvalues -- 1.16966 1.17629 1.18465 1.19075 1.19800 Alpha virt. eigenvalues -- 1.20865 1.20929 1.22399 1.22583 1.23353 Alpha virt. eigenvalues -- 1.23840 1.24118 1.24900 1.25936 1.26570 Alpha virt. eigenvalues -- 1.27664 1.28093 1.28781 1.28916 1.30204 Alpha virt. eigenvalues -- 1.30747 1.31913 1.32320 1.33189 1.33921 Alpha virt. eigenvalues -- 1.34181 1.35884 1.36611 1.37033 1.37730 Alpha virt. eigenvalues -- 1.38069 1.39185 1.39923 1.41236 1.41549 Alpha virt. eigenvalues -- 1.42595 1.43435 1.44049 1.44857 1.45146 Alpha virt. eigenvalues -- 1.46009 1.46423 1.47177 1.47880 1.48433 Alpha virt. eigenvalues -- 1.48649 1.49916 1.50343 1.51132 1.51926 Alpha virt. eigenvalues -- 1.53119 1.53485 1.54650 1.54720 1.56116 Alpha virt. eigenvalues -- 1.56351 1.57237 1.57550 1.57962 1.58732 Alpha virt. eigenvalues -- 1.59302 1.60157 1.60612 1.61177 1.61657 Alpha virt. eigenvalues -- 1.62318 1.63429 1.64165 1.64318 1.65191 Alpha virt. eigenvalues -- 1.66089 1.66227 1.66608 1.67484 1.68098 Alpha virt. eigenvalues -- 1.68899 1.70015 1.70875 1.71271 1.72285 Alpha virt. eigenvalues -- 1.73105 1.73738 1.74147 1.74380 1.75538 Alpha virt. eigenvalues -- 1.76001 1.76409 1.76889 1.77871 1.79252 Alpha virt. eigenvalues -- 1.79515 1.80292 1.80681 1.81524 1.82444 Alpha virt. eigenvalues -- 1.83808 1.84671 1.86182 1.86980 1.87155 Alpha virt. eigenvalues -- 1.88116 1.89650 1.89880 1.91080 1.91744 Alpha virt. eigenvalues -- 1.92995 1.93213 1.94833 1.95378 1.96788 Alpha virt. eigenvalues -- 1.97239 1.98761 2.00121 2.00168 2.00400 Alpha virt. eigenvalues -- 2.01785 2.02238 2.02660 2.03572 2.04643 Alpha virt. eigenvalues -- 2.04898 2.06863 2.08365 2.09285 2.09844 Alpha virt. eigenvalues -- 2.11198 2.12029 2.13019 2.13616 2.13889 Alpha virt. eigenvalues -- 2.14608 2.15035 2.15780 2.17471 2.18435 Alpha virt. eigenvalues -- 2.20231 2.21095 2.22017 2.22681 2.23618 Alpha virt. eigenvalues -- 2.23954 2.25358 2.27276 2.27544 2.28823 Alpha virt. eigenvalues -- 2.30211 2.30909 2.32299 2.33806 2.34048 Alpha virt. eigenvalues -- 2.35796 2.37881 2.38769 2.39593 2.41685 Alpha virt. eigenvalues -- 2.42248 2.44471 2.45227 2.47585 2.48800 Alpha virt. eigenvalues -- 2.50609 2.51731 2.53844 2.55068 2.56126 Alpha virt. eigenvalues -- 2.58712 2.60474 2.63583 2.63643 2.64846 Alpha virt. eigenvalues -- 2.65636 2.68426 2.71592 2.72907 2.74468 Alpha virt. eigenvalues -- 2.76732 2.79126 2.79565 2.82374 2.83336 Alpha virt. eigenvalues -- 2.84483 2.86169 2.88931 2.91105 2.94179 Alpha virt. eigenvalues -- 2.95340 2.97658 2.99283 3.00421 3.01480 Alpha virt. eigenvalues -- 3.03752 3.03885 3.06003 3.08180 3.08638 Alpha virt. eigenvalues -- 3.10593 3.11449 3.13338 3.16766 3.18908 Alpha virt. eigenvalues -- 3.21648 3.21923 3.24848 3.26920 3.27291 Alpha virt. eigenvalues -- 3.28059 3.29689 3.30638 3.32386 3.33769 Alpha virt. eigenvalues -- 3.36268 3.37592 3.38495 3.40688 3.41425 Alpha virt. eigenvalues -- 3.42218 3.42842 3.44118 3.44890 3.45897 Alpha virt. eigenvalues -- 3.47246 3.47881 3.48928 3.50832 3.51924 Alpha virt. eigenvalues -- 3.53414 3.54400 3.55680 3.56119 3.57747 Alpha virt. eigenvalues -- 3.58815 3.59084 3.59924 3.60803 3.62176 Alpha virt. eigenvalues -- 3.62675 3.64600 3.66539 3.67396 3.67938 Alpha virt. eigenvalues -- 3.68938 3.69439 3.71257 3.71769 3.73077 Alpha virt. eigenvalues -- 3.73983 3.74583 3.75973 3.77248 3.78781 Alpha virt. eigenvalues -- 3.79534 3.80468 3.81272 3.82373 3.83872 Alpha virt. eigenvalues -- 3.84999 3.85962 3.86425 3.87627 3.88421 Alpha virt. eigenvalues -- 3.89827 3.92148 3.93117 3.93402 3.95134 Alpha virt. eigenvalues -- 3.95848 3.97153 3.98577 3.99825 4.01064 Alpha virt. eigenvalues -- 4.01665 4.03631 4.04226 4.04773 4.05864 Alpha virt. eigenvalues -- 4.07417 4.07890 4.09035 4.10117 4.11158 Alpha virt. eigenvalues -- 4.12089 4.13061 4.13676 4.16098 4.16574 Alpha virt. eigenvalues -- 4.19424 4.20274 4.20813 4.22075 4.23497 Alpha virt. eigenvalues -- 4.24548 4.25654 4.26260 4.29342 4.30217 Alpha virt. eigenvalues -- 4.31636 4.32824 4.34226 4.36791 4.37356 Alpha virt. eigenvalues -- 4.39607 4.41853 4.42113 4.42603 4.44190 Alpha virt. eigenvalues -- 4.46222 4.47143 4.48641 4.49556 4.50470 Alpha virt. eigenvalues -- 4.51633 4.52375 4.54869 4.55370 4.56965 Alpha virt. eigenvalues -- 4.58210 4.59315 4.60523 4.61622 4.62027 Alpha virt. eigenvalues -- 4.62256 4.64075 4.65818 4.68278 4.70861 Alpha virt. eigenvalues -- 4.71390 4.72171 4.74086 4.75124 4.75576 Alpha virt. eigenvalues -- 4.76776 4.78657 4.79517 4.81324 4.83554 Alpha virt. eigenvalues -- 4.85312 4.88289 4.88975 4.89504 4.91723 Alpha virt. eigenvalues -- 4.92490 4.94939 4.95062 4.96545 4.98509 Alpha virt. eigenvalues -- 4.98844 5.01142 5.03609 5.04901 5.05645 Alpha virt. eigenvalues -- 5.06989 5.09707 5.09949 5.10985 5.12631 Alpha virt. eigenvalues -- 5.14337 5.15474 5.16063 5.17921 5.18964 Alpha virt. eigenvalues -- 5.19538 5.20210 5.22017 5.23565 5.23920 Alpha virt. eigenvalues -- 5.26044 5.29044 5.30537 5.31154 5.34174 Alpha virt. eigenvalues -- 5.35961 5.37004 5.38247 5.38315 5.41653 Alpha virt. eigenvalues -- 5.43003 5.45786 5.46272 5.47635 5.48758 Alpha virt. eigenvalues -- 5.50327 5.51195 5.54482 5.55967 5.57911 Alpha virt. eigenvalues -- 5.61799 5.64946 5.66425 5.67386 5.75371 Alpha virt. eigenvalues -- 5.78653 5.80104 5.82389 5.83950 5.87410 Alpha virt. eigenvalues -- 5.88099 5.90235 5.91918 5.93987 5.96053 Alpha virt. eigenvalues -- 5.97739 5.99926 6.02857 6.03865 6.09468 Alpha virt. eigenvalues -- 6.10878 6.15903 6.31886 6.36270 6.41213 Alpha virt. eigenvalues -- 6.46791 6.49228 6.50839 6.53049 6.55099 Alpha virt. eigenvalues -- 6.57789 6.59058 6.61326 6.63501 6.66556 Alpha virt. eigenvalues -- 6.67997 6.73654 6.75870 6.78068 6.78771 Alpha virt. eigenvalues -- 6.80289 6.88180 6.92364 6.92700 6.96509 Alpha virt. eigenvalues -- 6.99724 7.01486 7.03630 7.05727 7.10706 Alpha virt. eigenvalues -- 7.14644 7.16227 7.19536 7.23331 7.31651 Alpha virt. eigenvalues -- 7.39298 7.44017 7.49105 7.53962 7.61873 Alpha virt. eigenvalues -- 7.66525 7.73187 7.76198 7.95148 8.11746 Alpha virt. eigenvalues -- 8.31534 8.34682 14.87245 15.36011 16.31453 Alpha virt. eigenvalues -- 16.55948 17.29526 17.46020 17.98226 18.81525 Alpha virt. eigenvalues -- 19.95452 Beta occ. eigenvalues -- -19.31867 -19.29079 -19.26588 -10.36335 -10.33918 Beta occ. eigenvalues -- -10.29925 -10.29010 -10.28782 -10.28313 -1.22174 Beta occ. eigenvalues -- -1.13334 -1.01583 -0.90644 -0.84914 -0.80249 Beta occ. eigenvalues -- -0.79925 -0.68429 -0.66107 -0.60999 -0.58228 Beta occ. eigenvalues -- -0.56774 -0.55454 -0.54028 -0.52736 -0.49733 Beta occ. eigenvalues -- -0.49092 -0.48546 -0.47709 -0.47451 -0.45941 Beta occ. eigenvalues -- -0.45232 -0.44369 -0.42238 -0.37864 -0.37307 Beta occ. eigenvalues -- -0.36867 Beta virt. eigenvalues -- 0.00993 0.02770 0.03532 0.03756 0.04318 Beta virt. eigenvalues -- 0.05204 0.05629 0.05825 0.05905 0.06292 Beta virt. eigenvalues -- 0.07684 0.07850 0.08169 0.08722 0.10204 Beta virt. eigenvalues -- 0.10725 0.11013 0.11475 0.11762 0.11833 Beta virt. eigenvalues -- 0.12339 0.12694 0.13193 0.13287 0.14014 Beta virt. eigenvalues -- 0.14540 0.14600 0.14914 0.15084 0.15991 Beta virt. eigenvalues -- 0.16468 0.17110 0.17329 0.17913 0.18664 Beta virt. eigenvalues -- 0.18996 0.19712 0.20371 0.20618 0.20969 Beta virt. eigenvalues -- 0.21781 0.22336 0.22709 0.23294 0.23526 Beta virt. eigenvalues -- 0.23886 0.24164 0.24545 0.25326 0.25985 Beta virt. eigenvalues -- 0.26338 0.26641 0.27494 0.27755 0.28510 Beta virt. eigenvalues -- 0.29053 0.29215 0.29673 0.30166 0.30428 Beta virt. eigenvalues -- 0.31550 0.31789 0.32018 0.32443 0.32951 Beta virt. eigenvalues -- 0.33513 0.33921 0.34729 0.34863 0.35014 Beta virt. eigenvalues -- 0.36001 0.36202 0.36590 0.37065 0.37245 Beta virt. eigenvalues -- 0.37888 0.37989 0.38449 0.38923 0.39022 Beta virt. eigenvalues -- 0.39526 0.40131 0.40955 0.41089 0.41762 Beta virt. eigenvalues -- 0.42167 0.42262 0.43043 0.43489 0.43941 Beta virt. eigenvalues -- 0.44194 0.44429 0.45129 0.45551 0.46481 Beta virt. eigenvalues -- 0.46608 0.47022 0.47460 0.47608 0.48562 Beta virt. eigenvalues -- 0.48964 0.49100 0.49514 0.50541 0.50590 Beta virt. eigenvalues -- 0.51345 0.51401 0.51612 0.52554 0.52906 Beta virt. eigenvalues -- 0.53460 0.53706 0.53903 0.54259 0.54788 Beta virt. eigenvalues -- 0.55346 0.55838 0.56508 0.56844 0.57640 Beta virt. eigenvalues -- 0.58260 0.59372 0.59401 0.60148 0.60487 Beta virt. eigenvalues -- 0.61143 0.61502 0.62076 0.62821 0.63063 Beta virt. eigenvalues -- 0.63579 0.64071 0.64985 0.66194 0.67099 Beta virt. eigenvalues -- 0.67775 0.67924 0.69011 0.69657 0.70117 Beta virt. eigenvalues -- 0.70827 0.71615 0.72754 0.73334 0.73567 Beta virt. eigenvalues -- 0.74671 0.75377 0.75596 0.76115 0.76203 Beta virt. eigenvalues -- 0.77121 0.77785 0.78309 0.78562 0.80212 Beta virt. eigenvalues -- 0.80620 0.80732 0.81157 0.82381 0.82815 Beta virt. eigenvalues -- 0.83416 0.84242 0.85054 0.86115 0.86359 Beta virt. eigenvalues -- 0.87023 0.87587 0.87755 0.88143 0.88592 Beta virt. eigenvalues -- 0.89233 0.90295 0.90635 0.91371 0.91967 Beta virt. eigenvalues -- 0.92420 0.93295 0.93799 0.94315 0.95045 Beta virt. eigenvalues -- 0.95367 0.95668 0.96406 0.96938 0.97673 Beta virt. eigenvalues -- 0.97748 0.98390 0.99999 1.00010 1.00763 Beta virt. eigenvalues -- 1.01252 1.01766 1.02611 1.02800 1.02926 Beta virt. eigenvalues -- 1.03624 1.05186 1.05483 1.06430 1.07194 Beta virt. eigenvalues -- 1.07895 1.07943 1.08308 1.09317 1.09972 Beta virt. eigenvalues -- 1.10332 1.10679 1.10761 1.12301 1.13005 Beta virt. eigenvalues -- 1.13826 1.14480 1.14668 1.15412 1.16035 Beta virt. eigenvalues -- 1.16465 1.17047 1.17678 1.18655 1.19086 Beta virt. eigenvalues -- 1.19955 1.20894 1.21025 1.22465 1.22550 Beta virt. eigenvalues -- 1.23409 1.24014 1.24200 1.24907 1.25919 Beta virt. eigenvalues -- 1.26597 1.27832 1.28128 1.28828 1.29016 Beta virt. eigenvalues -- 1.30276 1.30758 1.31967 1.32429 1.33246 Beta virt. eigenvalues -- 1.34027 1.34367 1.35979 1.36688 1.37094 Beta virt. eigenvalues -- 1.37786 1.38178 1.39325 1.40079 1.41285 Beta virt. eigenvalues -- 1.41624 1.42630 1.43449 1.44098 1.44904 Beta virt. eigenvalues -- 1.45191 1.46019 1.46537 1.47287 1.47957 Beta virt. eigenvalues -- 1.48560 1.48721 1.50213 1.50469 1.51314 Beta virt. eigenvalues -- 1.52099 1.53232 1.53599 1.54792 1.54841 Beta virt. eigenvalues -- 1.56177 1.56507 1.57433 1.57629 1.58084 Beta virt. eigenvalues -- 1.58833 1.59525 1.60490 1.60720 1.61245 Beta virt. eigenvalues -- 1.61760 1.62465 1.63502 1.64315 1.64441 Beta virt. eigenvalues -- 1.65344 1.66162 1.66364 1.66760 1.67527 Beta virt. eigenvalues -- 1.68189 1.69174 1.70040 1.71019 1.71601 Beta virt. eigenvalues -- 1.72324 1.73180 1.73789 1.74293 1.74613 Beta virt. eigenvalues -- 1.75606 1.76120 1.76537 1.77076 1.77970 Beta virt. eigenvalues -- 1.79279 1.79608 1.80447 1.80841 1.81609 Beta virt. eigenvalues -- 1.82474 1.83919 1.85194 1.86400 1.87075 Beta virt. eigenvalues -- 1.87440 1.88170 1.89756 1.89993 1.91200 Beta virt. eigenvalues -- 1.91861 1.93181 1.93577 1.94970 1.95465 Beta virt. eigenvalues -- 1.96993 1.97356 1.98842 2.00209 2.00329 Beta virt. eigenvalues -- 2.00440 2.01874 2.02395 2.02696 2.03654 Beta virt. eigenvalues -- 2.04794 2.04965 2.06937 2.08494 2.09379 Beta virt. eigenvalues -- 2.09887 2.11260 2.12195 2.13182 2.13747 Beta virt. eigenvalues -- 2.14032 2.14706 2.15132 2.15956 2.17632 Beta virt. eigenvalues -- 2.18653 2.20287 2.21304 2.22228 2.22871 Beta virt. eigenvalues -- 2.23672 2.24247 2.25511 2.27385 2.27698 Beta virt. eigenvalues -- 2.28983 2.30348 2.31155 2.32453 2.33893 Beta virt. eigenvalues -- 2.34403 2.35884 2.37958 2.39137 2.39734 Beta virt. eigenvalues -- 2.41870 2.42581 2.44830 2.45509 2.47809 Beta virt. eigenvalues -- 2.48966 2.50800 2.51944 2.54093 2.55294 Beta virt. eigenvalues -- 2.56217 2.58941 2.60648 2.63720 2.63828 Beta virt. eigenvalues -- 2.65083 2.65809 2.68525 2.71704 2.73060 Beta virt. eigenvalues -- 2.74610 2.76932 2.79272 2.79850 2.82720 Beta virt. eigenvalues -- 2.83911 2.84620 2.86426 2.89251 2.91275 Beta virt. eigenvalues -- 2.94414 2.95749 2.97981 2.99436 3.00759 Beta virt. eigenvalues -- 3.01754 3.03987 3.04047 3.06222 3.08441 Beta virt. eigenvalues -- 3.09088 3.10854 3.11929 3.13715 3.16997 Beta virt. eigenvalues -- 3.19831 3.22287 3.22966 3.25530 3.27553 Beta virt. eigenvalues -- 3.27678 3.28533 3.30017 3.30926 3.32721 Beta virt. eigenvalues -- 3.34335 3.36518 3.37937 3.38731 3.41013 Beta virt. eigenvalues -- 3.41865 3.42458 3.43006 3.44338 3.45510 Beta virt. eigenvalues -- 3.46164 3.47522 3.48000 3.49233 3.51058 Beta virt. eigenvalues -- 3.52469 3.53527 3.54960 3.55907 3.56323 Beta virt. eigenvalues -- 3.58239 3.58931 3.59526 3.60255 3.61047 Beta virt. eigenvalues -- 3.62440 3.63006 3.65069 3.66788 3.67572 Beta virt. eigenvalues -- 3.68703 3.69456 3.69939 3.71728 3.71980 Beta virt. eigenvalues -- 3.73361 3.74105 3.74894 3.76607 3.77801 Beta virt. eigenvalues -- 3.79341 3.79918 3.80976 3.81717 3.82594 Beta virt. eigenvalues -- 3.84612 3.85503 3.86396 3.86896 3.88040 Beta virt. eigenvalues -- 3.88769 3.90194 3.92676 3.93255 3.93748 Beta virt. eigenvalues -- 3.95305 3.96298 3.97313 3.99200 4.00535 Beta virt. eigenvalues -- 4.01581 4.01931 4.03810 4.04686 4.05253 Beta virt. eigenvalues -- 4.06037 4.07641 4.08073 4.09314 4.10374 Beta virt. eigenvalues -- 4.11510 4.12534 4.13270 4.13991 4.16720 Beta virt. eigenvalues -- 4.16934 4.19602 4.20657 4.21592 4.22376 Beta virt. eigenvalues -- 4.23790 4.24926 4.25857 4.26593 4.29860 Beta virt. eigenvalues -- 4.30556 4.31788 4.33125 4.34709 4.37372 Beta virt. eigenvalues -- 4.37766 4.39907 4.41922 4.42355 4.42867 Beta virt. eigenvalues -- 4.44360 4.46500 4.47386 4.48854 4.49827 Beta virt. eigenvalues -- 4.50663 4.51894 4.52644 4.55038 4.55612 Beta virt. eigenvalues -- 4.57306 4.58594 4.59592 4.60732 4.61747 Beta virt. eigenvalues -- 4.62301 4.62565 4.64526 4.65917 4.68587 Beta virt. eigenvalues -- 4.71103 4.71647 4.72350 4.74297 4.75305 Beta virt. eigenvalues -- 4.75692 4.76987 4.78834 4.79674 4.81487 Beta virt. eigenvalues -- 4.83795 4.85445 4.88441 4.89216 4.89621 Beta virt. eigenvalues -- 4.91901 4.92618 4.95184 4.95293 4.96753 Beta virt. eigenvalues -- 4.98663 4.99075 5.01351 5.03824 5.05152 Beta virt. eigenvalues -- 5.05729 5.07270 5.09821 5.10140 5.11295 Beta virt. eigenvalues -- 5.12715 5.14574 5.15663 5.16235 5.18062 Beta virt. eigenvalues -- 5.19099 5.19987 5.20437 5.22321 5.23803 Beta virt. eigenvalues -- 5.24080 5.26203 5.29156 5.30681 5.31302 Beta virt. eigenvalues -- 5.34305 5.36114 5.37244 5.38339 5.38471 Beta virt. eigenvalues -- 5.41827 5.43146 5.46069 5.46451 5.47750 Beta virt. eigenvalues -- 5.48828 5.50672 5.51348 5.54683 5.56127 Beta virt. eigenvalues -- 5.58018 5.61899 5.65166 5.66571 5.67771 Beta virt. eigenvalues -- 5.75895 5.78821 5.80266 5.82453 5.84066 Beta virt. eigenvalues -- 5.87487 5.88211 5.90508 5.92079 5.94122 Beta virt. eigenvalues -- 5.96112 5.97824 6.00273 6.03110 6.03985 Beta virt. eigenvalues -- 6.09588 6.10981 6.16248 6.32253 6.36537 Beta virt. eigenvalues -- 6.41604 6.47120 6.49524 6.51028 6.53343 Beta virt. eigenvalues -- 6.55497 6.57898 6.59219 6.61446 6.63551 Beta virt. eigenvalues -- 6.66763 6.68021 6.73846 6.75979 6.78177 Beta virt. eigenvalues -- 6.79073 6.80383 6.88559 6.92803 6.93040 Beta virt. eigenvalues -- 6.96855 7.00055 7.02078 7.03873 7.06227 Beta virt. eigenvalues -- 7.11095 7.15130 7.16356 7.19786 7.23539 Beta virt. eigenvalues -- 7.32175 7.39551 7.44209 7.49625 7.54005 Beta virt. eigenvalues -- 7.62245 7.66556 7.73563 7.76602 7.95172 Beta virt. eigenvalues -- 8.12203 8.31665 8.35183 14.87783 15.36448 Beta virt. eigenvalues -- 16.32580 16.56054 17.29598 17.46107 17.98231 Beta virt. eigenvalues -- 18.81565 19.95773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.507388 0.466297 0.391496 0.427463 -0.303120 0.003221 2 H 0.466297 0.352894 0.003688 0.013048 -0.031501 -0.014684 3 H 0.391496 0.003688 0.376197 -0.020508 -0.056469 -0.006337 4 H 0.427463 0.013048 -0.020508 0.398453 -0.040763 0.009956 5 C -0.303120 -0.031501 -0.056469 -0.040763 5.785246 -0.170004 6 C 0.003221 -0.014684 -0.006337 0.009956 -0.170004 6.129408 7 H 0.060539 0.006352 -0.000053 0.005259 -0.104573 0.511078 8 H -0.021762 -0.004684 0.005434 -0.000584 -0.023073 0.338488 9 C -0.052773 -0.000067 -0.025550 0.010075 0.238746 -0.306573 10 H 0.005757 -0.002820 0.010921 0.000852 0.039339 -0.025131 11 C -0.041766 -0.002872 -0.007700 -0.004748 0.025178 -0.096273 12 H 0.001134 0.000392 -0.001079 -0.000352 0.004495 -0.006546 13 H -0.002948 -0.000403 -0.000624 -0.000122 0.001241 -0.015711 14 H -0.003153 -0.000072 -0.000313 -0.000415 0.000609 -0.005535 15 C -0.187646 -0.030551 0.019341 -0.032203 -0.786033 0.043460 16 H 0.002946 -0.000954 0.001729 -0.001579 -0.064050 -0.041918 17 H -0.021783 -0.001649 0.000865 -0.005239 -0.081755 -0.010353 18 H -0.015371 -0.003380 0.000293 -0.005077 -0.031028 0.003353 19 O 0.081639 0.002547 -0.001266 -0.014217 -0.455591 0.137555 20 O 0.048545 0.001581 0.011442 0.001835 -0.034309 0.015017 21 O -0.009053 -0.000591 -0.000039 -0.000164 0.041788 -0.043011 22 H -0.006545 -0.000245 -0.000316 0.000906 -0.034444 0.023217 7 8 9 10 11 12 1 C 0.060539 -0.021762 -0.052773 0.005757 -0.041766 0.001134 2 H 0.006352 -0.004684 -0.000067 -0.002820 -0.002872 0.000392 3 H -0.000053 0.005434 -0.025550 0.010921 -0.007700 -0.001079 4 H 0.005259 -0.000584 0.010075 0.000852 -0.004748 -0.000352 5 C -0.104573 -0.023073 0.238746 0.039339 0.025178 0.004495 6 C 0.511078 0.338488 -0.306573 -0.025131 -0.096273 -0.006546 7 H 0.711325 -0.184905 -0.062442 0.005151 -0.061676 -0.001212 8 H -0.184905 0.721902 -0.129101 -0.004358 0.018603 0.000047 9 C -0.062442 -0.129101 6.839853 0.039790 -0.613345 -0.064686 10 H 0.005151 -0.004358 0.039790 0.706184 0.003760 0.000162 11 C -0.061676 0.018603 -0.613345 0.003760 6.519767 0.424605 12 H -0.001212 0.000047 -0.064686 0.000162 0.424605 0.367054 13 H 0.000425 -0.004779 -0.046808 0.000250 0.406053 0.001149 14 H -0.002158 -0.002205 -0.061933 0.000724 0.421990 0.004631 15 C -0.131224 0.016578 -0.043164 -0.024158 0.010985 -0.000417 16 H -0.029054 0.003844 0.006349 -0.005285 -0.000181 -0.000270 17 H -0.012798 0.002700 0.001364 0.000276 0.002677 0.000085 18 H 0.000637 -0.002371 -0.008805 -0.002165 0.000803 0.000198 19 O 0.025316 -0.002365 -0.031729 0.073092 -0.006078 0.000415 20 O -0.020377 0.017987 -0.294568 -0.032751 0.047383 0.002392 21 O -0.045963 0.019632 -0.030904 0.011086 -0.006221 0.002971 22 H -0.018822 0.008934 0.000773 0.003562 0.008534 0.000331 13 14 15 16 17 18 1 C -0.002948 -0.003153 -0.187646 0.002946 -0.021783 -0.015371 2 H -0.000403 -0.000072 -0.030551 -0.000954 -0.001649 -0.003380 3 H -0.000624 -0.000313 0.019341 0.001729 0.000865 0.000293 4 H -0.000122 -0.000415 -0.032203 -0.001579 -0.005239 -0.005077 5 C 0.001241 0.000609 -0.786033 -0.064050 -0.081755 -0.031028 6 C -0.015711 -0.005535 0.043460 -0.041918 -0.010353 0.003353 7 H 0.000425 -0.002158 -0.131224 -0.029054 -0.012798 0.000637 8 H -0.004779 -0.002205 0.016578 0.003844 0.002700 -0.002371 9 C -0.046808 -0.061933 -0.043164 0.006349 0.001364 -0.008805 10 H 0.000250 0.000724 -0.024158 -0.005285 0.000276 -0.002165 11 C 0.406053 0.421990 0.010985 -0.000181 0.002677 0.000803 12 H 0.001149 0.004631 -0.000417 -0.000270 0.000085 0.000198 13 H 0.386004 -0.004221 0.001330 0.000072 0.000201 0.000026 14 H -0.004221 0.347398 0.001916 0.000100 0.000222 0.000025 15 C 0.001330 0.001916 7.310532 0.473186 0.467368 0.417766 16 H 0.000072 0.000100 0.473186 0.376206 0.019011 -0.007762 17 H 0.000201 0.000222 0.467368 0.019011 0.361577 -0.011160 18 H 0.000026 0.000025 0.417766 -0.007762 -0.011160 0.405721 19 O -0.000746 -0.000774 -0.084997 0.013911 -0.002287 -0.000678 20 O 0.010535 -0.017511 0.000105 0.000523 0.000229 0.000194 21 O 0.001407 -0.001536 0.005136 0.000498 0.000475 0.000053 22 H -0.000420 -0.000178 0.008109 0.000966 0.000490 -0.000619 19 20 21 22 1 C 0.081639 0.048545 -0.009053 -0.006545 2 H 0.002547 0.001581 -0.000591 -0.000245 3 H -0.001266 0.011442 -0.000039 -0.000316 4 H -0.014217 0.001835 -0.000164 0.000906 5 C -0.455591 -0.034309 0.041788 -0.034444 6 C 0.137555 0.015017 -0.043011 0.023217 7 H 0.025316 -0.020377 -0.045963 -0.018822 8 H -0.002365 0.017987 0.019632 0.008934 9 C -0.031729 -0.294568 -0.030904 0.000773 10 H 0.073092 -0.032751 0.011086 0.003562 11 C -0.006078 0.047383 -0.006221 0.008534 12 H 0.000415 0.002392 0.002971 0.000331 13 H -0.000746 0.010535 0.001407 -0.000420 14 H -0.000774 -0.017511 -0.001536 -0.000178 15 C -0.084997 0.000105 0.005136 0.008109 16 H 0.013911 0.000523 0.000498 0.000966 17 H -0.002287 0.000229 0.000475 0.000490 18 H -0.000678 0.000194 0.000053 -0.000619 19 O 9.151071 0.019042 -0.013014 0.010611 20 O 0.019042 9.017483 -0.275533 0.038414 21 O -0.013014 -0.275533 8.636526 0.160092 22 H 0.010611 0.038414 0.160092 0.522552 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.025842 0.000286 0.003927 -0.001929 -0.008823 0.000955 2 H 0.000286 0.000841 0.000951 -0.001785 -0.000566 -0.000793 3 H 0.003927 0.000951 0.001380 -0.005291 -0.004603 -0.000252 4 H -0.001929 -0.001785 -0.005291 0.015908 0.001194 0.001331 5 C -0.008823 -0.000566 -0.004603 0.001194 0.084490 0.032539 6 C 0.000955 -0.000793 -0.000252 0.001331 0.032539 -0.087685 7 H 0.003421 0.000279 -0.000395 0.000987 0.008036 0.003696 8 H -0.002986 -0.000126 0.001049 -0.001423 -0.011259 0.013082 9 C -0.006494 -0.001495 -0.013104 0.009687 -0.001332 -0.002082 10 H -0.000387 0.000285 0.000569 -0.001845 -0.002956 -0.000800 11 C 0.001239 -0.000100 0.000931 -0.000798 -0.001815 0.012679 12 H 0.000205 0.000010 0.000067 -0.000120 -0.000504 0.001863 13 H -0.000283 -0.000009 -0.000118 0.000076 0.000318 0.005574 14 H 0.000897 0.000042 0.000243 -0.000050 -0.000068 -0.003162 15 C -0.003949 0.001347 0.003898 -0.011442 -0.059192 -0.012936 16 H -0.000866 -0.000037 0.000115 0.000073 0.003116 0.000450 17 H -0.000490 -0.000156 0.000436 -0.000700 -0.004194 -0.000645 18 H 0.002401 0.000316 -0.000164 -0.000887 -0.003701 -0.000805 19 O 0.000841 -0.000152 0.000775 -0.001037 -0.002265 -0.002900 20 O 0.000754 0.000076 0.001519 -0.001295 -0.012549 -0.003569 21 O -0.002828 -0.000153 -0.000815 0.000287 0.005974 0.011467 22 H -0.000670 -0.000063 -0.000239 0.000217 -0.000100 0.003744 7 8 9 10 11 12 1 C 0.003421 -0.002986 -0.006494 -0.000387 0.001239 0.000205 2 H 0.000279 -0.000126 -0.001495 0.000285 -0.000100 0.000010 3 H -0.000395 0.001049 -0.013104 0.000569 0.000931 0.000067 4 H 0.000987 -0.001423 0.009687 -0.001845 -0.000798 -0.000120 5 C 0.008036 -0.011259 -0.001332 -0.002956 -0.001815 -0.000504 6 C 0.003696 0.013082 -0.002082 -0.000800 0.012679 0.001863 7 H 0.028805 -0.001003 0.029341 -0.001173 -0.005175 0.000281 8 H -0.001003 0.016263 -0.051169 0.000804 0.008456 0.001007 9 C 0.029341 -0.051169 1.038841 -0.009241 -0.069513 -0.012713 10 H -0.001173 0.000804 -0.009241 0.005377 0.000599 0.000043 11 C -0.005175 0.008456 -0.069513 0.000599 -0.020801 0.002291 12 H 0.000281 0.001007 -0.012713 0.000043 0.002291 0.001999 13 H 0.000555 0.000010 -0.006513 -0.000147 0.012508 -0.000326 14 H -0.001144 0.001203 -0.001366 0.000253 0.005428 0.000888 15 C -0.010554 0.007470 -0.012743 0.004247 0.001134 0.000230 16 H 0.001396 -0.000907 0.000695 0.000047 0.000062 0.000002 17 H -0.000103 -0.000081 -0.001219 0.000176 0.000310 0.000007 18 H -0.001228 0.001363 -0.000276 0.000067 -0.000185 -0.000001 19 O -0.000126 0.000193 0.005124 -0.002029 -0.000149 -0.000021 20 O 0.003977 0.000353 -0.020595 0.007694 0.008462 0.000309 21 O -0.001363 -0.001022 -0.028673 -0.002233 0.002132 0.000029 22 H -0.000212 -0.000136 -0.005865 -0.000948 0.001030 0.000038 13 14 15 16 17 18 1 C -0.000283 0.000897 -0.003949 -0.000866 -0.000490 0.002401 2 H -0.000009 0.000042 0.001347 -0.000037 -0.000156 0.000316 3 H -0.000118 0.000243 0.003898 0.000115 0.000436 -0.000164 4 H 0.000076 -0.000050 -0.011442 0.000073 -0.000700 -0.000887 5 C 0.000318 -0.000068 -0.059192 0.003116 -0.004194 -0.003701 6 C 0.005574 -0.003162 -0.012936 0.000450 -0.000645 -0.000805 7 H 0.000555 -0.001144 -0.010554 0.001396 -0.000103 -0.001228 8 H 0.000010 0.001203 0.007470 -0.000907 -0.000081 0.001363 9 C -0.006513 -0.001366 -0.012743 0.000695 -0.001219 -0.000276 10 H -0.000147 0.000253 0.004247 0.000047 0.000176 0.000067 11 C 0.012508 0.005428 0.001134 0.000062 0.000310 -0.000185 12 H -0.000326 0.000888 0.000230 0.000002 0.000007 -0.000001 13 H 0.039028 -0.008496 -0.000542 -0.000050 -0.000014 -0.000037 14 H -0.008496 0.021669 0.000369 0.000058 0.000025 -0.000001 15 C -0.000542 0.000369 0.084018 -0.005233 0.004931 0.004157 16 H -0.000050 0.000058 -0.005233 -0.000655 -0.000337 0.000989 17 H -0.000014 0.000025 0.004931 -0.000337 0.000573 0.000692 18 H -0.000037 -0.000001 0.004157 0.000989 0.000692 -0.003676 19 O 0.000095 -0.000237 0.002861 -0.000169 0.000317 0.000537 20 O 0.001595 -0.004194 0.005231 -0.000003 0.000013 0.000515 21 O 0.001079 -0.001897 -0.001822 -0.000080 -0.000028 -0.000077 22 H 0.000349 -0.000330 -0.001320 -0.000250 -0.000070 0.000002 19 20 21 22 1 C 0.000841 0.000754 -0.002828 -0.000670 2 H -0.000152 0.000076 -0.000153 -0.000063 3 H 0.000775 0.001519 -0.000815 -0.000239 4 H -0.001037 -0.001295 0.000287 0.000217 5 C -0.002265 -0.012549 0.005974 -0.000100 6 C -0.002900 -0.003569 0.011467 0.003744 7 H -0.000126 0.003977 -0.001363 -0.000212 8 H 0.000193 0.000353 -0.001022 -0.000136 9 C 0.005124 -0.020595 -0.028673 -0.005865 10 H -0.002029 0.007694 -0.002233 -0.000948 11 C -0.000149 0.008462 0.002132 0.001030 12 H -0.000021 0.000309 0.000029 0.000038 13 H 0.000095 0.001595 0.001079 0.000349 14 H -0.000237 -0.004194 -0.001897 -0.000330 15 C 0.002861 0.005231 -0.001822 -0.001320 16 H -0.000169 -0.000003 -0.000080 -0.000250 17 H 0.000317 0.000013 -0.000028 -0.000070 18 H 0.000537 0.000515 -0.000077 0.000002 19 O 0.002573 -0.005179 0.002446 0.001537 20 O -0.005179 0.047930 -0.039371 -0.012689 21 O 0.002446 -0.039371 0.193330 0.012228 22 H 0.001537 -0.012689 0.012228 -0.006713 Mulliken charges and spin densities: 1 2 1 C -1.330505 0.011061 2 H 0.247676 -0.001002 3 H 0.298848 -0.009119 4 H 0.258125 0.001158 5 C 2.080070 0.021738 6 C -0.472677 -0.028253 7 H 0.349176 0.058298 8 H 0.226040 -0.018860 9 C 0.635499 0.839294 10 H 0.195760 -0.001599 11 C -1.049479 -0.041275 12 H 0.264504 -0.004414 13 H 0.268091 0.044653 14 H 0.322389 0.010128 15 C -1.455419 0.000157 16 H 0.251713 -0.001583 17 H 0.289484 -0.000554 18 H 0.259349 0.000001 19 O -0.901457 0.003034 20 O -0.557655 -0.021015 21 O -0.453633 0.148611 22 H 0.274100 -0.010459 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.525857 0.002098 5 C 2.080070 0.021738 6 C 0.102539 0.011185 9 C 0.635499 0.839294 11 C -0.194494 0.009092 15 C -0.654873 -0.001979 19 O -0.705697 0.001435 20 O -0.557655 -0.021015 21 O -0.179533 0.138152 Electronic spatial extent (au): = 1362.3210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6191 Y= -2.7300 Z= -0.2538 Tot= 3.1841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0436 YY= -57.5005 ZZ= -54.5309 XY= 2.9241 XZ= 0.2108 YZ= 0.5522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0186 YY= -0.4755 ZZ= 2.4941 XY= 2.9241 XZ= 0.2108 YZ= 0.5522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0646 YYY= 8.5668 ZZZ= 6.6574 XYY= 1.0122 XXY= -10.5167 XXZ= -0.3627 XZZ= -0.1848 YZZ= 6.9163 YYZ= -0.3349 XYZ= -0.9891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.2173 YYYY= -456.6738 ZZZZ= -255.1008 XXXY= 10.9446 XXXZ= 3.7170 YYYX= -3.8067 YYYZ= 5.2055 ZZZX= 2.9082 ZZZY= 6.0349 XXYY= -274.3169 XXZZ= -219.0417 YYZZ= -118.6278 XXYZ= -1.1988 YYXZ= -5.7875 ZZXY= 0.5487 N-N= 5.089553846397D+02 E-N=-2.098152972996D+03 KE= 4.590666703205D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00022 -0.24614 -0.08783 -0.08210 2 H(1) 0.00002 0.07573 0.02702 0.02526 3 H(1) 0.00017 0.76749 0.27386 0.25601 4 H(1) -0.00012 -0.54866 -0.19578 -0.18301 5 C(13) 0.02465 27.70696 9.88653 9.24205 6 C(13) -0.02405 -27.03321 -9.64612 -9.01731 7 H(1) 0.01863 83.26007 29.70926 27.77257 8 H(1) 0.00103 4.60592 1.64351 1.53637 9 C(13) 0.07090 79.70278 28.43993 26.58598 10 H(1) 0.00003 0.11759 0.04196 0.03922 11 C(13) -0.00775 -8.70885 -3.10753 -2.90496 12 H(1) 0.00334 14.91124 5.32070 4.97385 13 H(1) 0.02642 118.08718 42.13644 39.38964 14 H(1) 0.00647 28.93222 10.32373 9.65075 15 C(13) -0.00135 -1.51852 -0.54184 -0.50652 16 H(1) -0.00002 -0.09030 -0.03222 -0.03012 17 H(1) -0.00001 -0.05917 -0.02111 -0.01974 18 H(1) 0.00006 0.26553 0.09475 0.08857 19 O(17) -0.00064 0.39054 0.13936 0.13027 20 O(17) 0.17964 -108.89598 -38.85679 -36.32379 21 O(17) 0.00964 -5.84208 -2.08460 -1.94871 22 H(1) -0.00233 -10.41467 -3.71621 -3.47396 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008460 -0.007744 -0.000716 2 Atom 0.003511 -0.000495 -0.003016 3 Atom 0.007177 -0.007133 -0.000045 4 Atom 0.003255 -0.002490 -0.000765 5 Atom 0.030306 -0.017503 -0.012803 6 Atom 0.004670 -0.006338 0.001668 7 Atom 0.000969 -0.005779 0.004810 8 Atom 0.002932 -0.004305 0.001373 9 Atom -0.322259 -0.343342 0.665600 10 Atom 0.002672 -0.000001 -0.002671 11 Atom 0.008745 -0.004907 -0.003838 12 Atom -0.006558 0.013605 -0.007047 13 Atom 0.003721 -0.002536 -0.001185 14 Atom 0.012341 -0.004955 -0.007386 15 Atom 0.003530 -0.002796 -0.000734 16 Atom 0.002842 -0.001765 -0.001077 17 Atom 0.002578 -0.001709 -0.000869 18 Atom 0.002637 -0.001470 -0.001167 19 Atom 0.011922 -0.005963 -0.005959 20 Atom 0.355225 -0.102762 -0.252463 21 Atom -0.317876 0.311388 0.006489 22 Atom 0.018653 0.001341 -0.019993 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000380 -0.002627 -0.002545 2 Atom -0.003604 0.000866 -0.000571 3 Atom -0.003466 0.008527 -0.003116 4 Atom -0.000088 0.002322 -0.000299 5 Atom 0.016991 0.018183 0.006751 6 Atom 0.000584 -0.008042 -0.003925 7 Atom 0.001844 -0.010357 -0.003016 8 Atom -0.008142 -0.008962 0.006165 9 Atom -0.185765 0.477319 -0.466253 10 Atom 0.005623 0.005623 0.003889 11 Atom 0.017812 0.015519 0.008108 12 Atom 0.008481 0.001931 0.004140 13 Atom 0.006891 0.008189 0.001597 14 Atom 0.008913 -0.006217 -0.003520 15 Atom 0.001302 -0.002943 -0.001476 16 Atom 0.001346 -0.001799 -0.000868 17 Atom -0.000826 -0.001853 0.000317 18 Atom 0.000704 -0.000407 -0.000210 19 Atom 0.006005 0.004825 0.000743 20 Atom 0.252038 0.079845 0.210115 21 Atom -0.109013 0.077713 -0.446610 22 Atom 0.016613 0.002456 -0.005794 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -1.161 -0.414 -0.387 0.0710 0.9427 0.3259 1 C(13) Bbb -0.0005 -0.069 -0.024 -0.023 0.2519 -0.3330 0.9086 Bcc 0.0092 1.230 0.439 0.410 0.9651 0.0176 -0.2612 Baa -0.0031 -1.677 -0.598 -0.559 -0.0501 0.1449 0.9882 2 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.5153 0.8513 -0.0987 Bcc 0.0058 3.070 1.095 1.024 0.8556 -0.5042 0.1173 Baa -0.0083 -4.437 -1.583 -1.480 0.0358 0.9468 0.3199 3 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 -0.5854 -0.2396 0.7746 Bcc 0.0138 7.385 2.635 2.463 0.8100 -0.2149 0.5456 Baa -0.0026 -1.372 -0.489 -0.457 -0.0995 0.9531 0.2857 4 H(1) Bbb -0.0018 -0.935 -0.334 -0.312 -0.4056 -0.3011 0.8630 Bcc 0.0043 2.306 0.823 0.769 0.9086 -0.0300 0.4166 Baa -0.0231 -3.104 -1.108 -1.035 -0.2260 0.9485 -0.2220 5 C(13) Bbb -0.0194 -2.601 -0.928 -0.868 -0.3782 0.1245 0.9173 Bcc 0.0425 5.705 2.036 1.903 0.8977 0.2913 0.3306 Baa -0.0087 -1.165 -0.416 -0.389 0.2795 0.8055 0.5226 6 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 0.6093 -0.5695 0.5518 Bcc 0.0118 1.589 0.567 0.530 0.7421 0.1642 -0.6499 Baa -0.0078 -4.173 -1.489 -1.392 0.6906 0.3281 0.6445 7 H(1) Bbb -0.0062 -3.318 -1.184 -1.107 -0.3614 0.9285 -0.0855 Bcc 0.0140 7.491 2.673 2.499 -0.6265 -0.1739 0.7598 Baa -0.0096 -5.130 -1.831 -1.711 0.5100 0.8577 -0.0652 8 H(1) Bbb -0.0066 -3.513 -1.254 -1.172 0.5363 -0.2578 0.8037 Bcc 0.0162 8.644 3.084 2.883 0.6725 -0.4449 -0.5915 Baa -0.5259 -70.568 -25.180 -23.539 -0.0755 0.9179 0.3895 9 C(13) Bbb -0.5147 -69.066 -24.644 -23.038 0.9330 0.2029 -0.2972 Bcc 1.0406 139.634 49.825 46.577 0.3518 -0.3409 0.8718 Baa -0.0063 -3.338 -1.191 -1.113 -0.4783 -0.1116 0.8711 10 H(1) Bbb -0.0044 -2.329 -0.831 -0.777 -0.5223 0.8336 -0.1800 Bcc 0.0106 5.667 2.022 1.890 0.7060 0.5411 0.4570 Baa -0.0179 -2.398 -0.856 -0.800 -0.6481 0.6925 0.3167 11 C(13) Bbb -0.0121 -1.622 -0.579 -0.541 -0.1633 -0.5326 0.8305 Bcc 0.0300 4.020 1.434 1.341 0.7438 0.4866 0.4583 Baa -0.0097 -5.193 -1.853 -1.732 0.9313 -0.3023 -0.2033 12 H(1) Bbb -0.0078 -4.166 -1.486 -1.390 0.1326 -0.2385 0.9620 Bcc 0.0175 9.359 3.339 3.122 0.3394 0.9229 0.1821 Baa -0.0091 -4.866 -1.736 -1.623 0.6393 -0.5352 -0.5521 13 H(1) Bbb -0.0035 -1.887 -0.673 -0.629 0.0466 0.7436 -0.6670 Bcc 0.0127 6.753 2.410 2.253 0.7675 0.4007 0.5003 Baa -0.0099 -5.280 -1.884 -1.761 -0.0172 0.6005 0.7995 14 H(1) Bbb -0.0082 -4.372 -1.560 -1.458 -0.4674 0.7020 -0.5373 Bcc 0.0181 9.652 3.444 3.220 0.8839 0.3829 -0.2686 Baa -0.0036 -0.480 -0.171 -0.160 0.0485 0.8649 0.4996 15 C(13) Bbb -0.0019 -0.251 -0.089 -0.084 0.5086 -0.4518 0.7329 Bcc 0.0054 0.730 0.261 0.244 0.8596 0.2186 -0.4618 Baa -0.0024 -1.259 -0.449 -0.420 -0.0407 0.8529 0.5205 16 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 0.4478 -0.4501 0.7725 Bcc 0.0040 2.120 0.756 0.707 0.8932 0.2645 -0.3636 Baa -0.0019 -0.996 -0.355 -0.332 0.2292 0.9661 0.1189 17 H(1) Bbb -0.0017 -0.890 -0.318 -0.297 0.3596 -0.1976 0.9120 Bcc 0.0035 1.886 0.673 0.629 0.9045 -0.1663 -0.3927 Baa -0.0016 -0.872 -0.311 -0.291 -0.1251 0.9409 0.3146 18 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.1554 -0.2946 0.9429 Bcc 0.0028 1.495 0.534 0.499 0.9799 0.1668 -0.1094 Baa -0.0082 0.594 0.212 0.198 -0.3558 0.7865 0.5048 19 O(17) Bbb -0.0067 0.483 0.172 0.161 -0.0380 -0.5519 0.8330 Bcc 0.0149 -1.076 -0.384 -0.359 0.9338 0.2772 0.2262 Baa -0.4109 29.731 10.609 9.917 0.1263 -0.6273 0.7684 20 O(17) Bbb -0.0907 6.560 2.341 2.188 -0.4717 0.6435 0.6029 Bcc 0.5015 -36.291 -12.949 -12.105 0.8727 0.4386 0.2146 Baa -0.3364 24.342 8.686 8.120 0.9905 0.1168 -0.0723 21 O(17) Bbb -0.3130 22.646 8.081 7.554 -0.0090 0.5807 0.8141 Bcc 0.6494 -46.989 -16.767 -15.674 -0.1371 0.8057 -0.5763 Baa -0.0228 -12.150 -4.336 -4.053 -0.1966 0.3550 0.9139 22 H(1) Bbb -0.0060 -3.187 -1.137 -1.063 -0.4831 0.7761 -0.4054 Bcc 0.0287 15.338 5.473 5.116 0.8532 0.5212 -0.0190 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369948 -0.000277020 0.000962623 2 1 -0.000926909 -0.003738205 -0.000755337 3 1 0.002177423 -0.000825119 0.002753698 4 1 -0.003105279 0.000688112 0.002279159 5 6 -0.001297243 -0.004575842 -0.002168407 6 6 0.000676023 0.000071474 -0.000682064 7 1 0.000152115 0.001602891 -0.003289071 8 1 -0.000402259 -0.003276149 -0.001641607 9 6 -0.000235976 -0.004562147 0.000240768 10 1 0.006159038 -0.000382073 0.010156941 11 6 0.000162631 -0.000039682 0.000430997 12 1 -0.000774899 -0.003976899 -0.000283413 13 1 0.002774874 0.000172952 -0.003576934 14 1 0.003003342 -0.000056796 0.002663504 15 6 -0.000828133 0.000352073 -0.000404940 16 1 0.000090674 0.002641730 -0.002815567 17 1 -0.001098799 -0.002962757 -0.002065018 18 1 -0.003402836 0.001150579 0.001380730 19 8 -0.003948361 0.009165474 -0.006010476 20 8 -0.000164488 0.017704611 -0.005979174 21 8 0.011885792 -0.012150057 0.007491829 22 1 -0.010526782 0.003272850 0.001311757 ------------------------------------------------------------------- Cartesian Forces: Max 0.017704611 RMS 0.004461622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012478173 RMS 0.003190518 Search for a local minimum. Step number 1 out of a maximum of 112 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 0.00322 0.00378 0.00636 0.00766 Eigenvalues --- 0.00821 0.00990 0.01163 0.02211 0.03756 Eigenvalues --- 0.04303 0.05360 0.05511 0.05572 0.05585 Eigenvalues --- 0.05649 0.05813 0.06637 0.07202 0.07288 Eigenvalues --- 0.09852 0.13174 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16462 Eigenvalues --- 0.21994 0.23892 0.24427 0.25000 0.27004 Eigenvalues --- 0.29095 0.29487 0.32376 0.32819 0.33102 Eigenvalues --- 0.33404 0.33961 0.34052 0.34101 0.34117 Eigenvalues --- 0.34138 0.34173 0.34176 0.34205 0.34234 Eigenvalues --- 0.37852 0.50559 0.52791 0.528921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.72055965D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05359640 RMS(Int)= 0.00116910 Iteration 2 RMS(Cart)= 0.00140218 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07160 -0.00386 0.00000 -0.01123 -0.01123 2.06037 R2 2.07396 -0.00349 0.00000 -0.01020 -0.01020 2.06376 R3 2.07034 -0.00387 0.00000 -0.01122 -0.01122 2.05912 R4 2.89805 -0.00700 0.00000 -0.02383 -0.02383 2.87422 R5 2.94368 -0.00737 0.00000 -0.02702 -0.02702 2.91666 R6 2.88998 -0.00661 0.00000 -0.02220 -0.02220 2.86778 R7 2.74580 -0.00991 0.00000 -0.02598 -0.02598 2.71982 R8 2.08348 -0.00361 0.00000 -0.01071 -0.01071 2.07278 R9 2.07242 -0.00366 0.00000 -0.01067 -0.01067 2.06176 R10 2.83461 -0.00644 0.00000 -0.01973 -0.01973 2.81488 R11 2.82671 -0.00649 0.00000 -0.01963 -0.01963 2.80709 R12 2.57150 -0.00914 0.00000 -0.01723 -0.01723 2.55426 R13 1.83754 -0.01186 0.00000 -0.02230 -0.02230 1.81524 R14 2.07134 -0.00400 0.00000 -0.01164 -0.01164 2.05970 R15 2.08873 -0.00446 0.00000 -0.01335 -0.01335 2.07538 R16 2.06986 -0.00397 0.00000 -0.01152 -0.01152 2.05833 R17 2.07038 -0.00380 0.00000 -0.01104 -0.01104 2.05934 R18 2.07099 -0.00373 0.00000 -0.01083 -0.01083 2.06015 R19 2.06938 -0.00380 0.00000 -0.01102 -0.01102 2.05835 R20 2.73979 0.01248 0.00000 0.00000 0.00000 2.73979 R21 1.86005 -0.01108 0.00000 -0.02179 -0.02179 1.83826 A1 1.87826 0.00080 0.00000 0.00403 0.00401 1.88227 A2 1.88983 0.00071 0.00000 0.00526 0.00526 1.89509 A3 1.93502 -0.00069 0.00000 -0.00425 -0.00426 1.93077 A4 1.89601 0.00078 0.00000 0.00475 0.00475 1.90075 A5 1.93943 -0.00103 0.00000 -0.00681 -0.00682 1.93261 A6 1.92375 -0.00046 0.00000 -0.00238 -0.00239 1.92137 A7 1.94437 -0.00104 0.00000 -0.00966 -0.00966 1.93471 A8 1.93968 0.00071 0.00000 0.00149 0.00145 1.94113 A9 1.90518 -0.00005 0.00000 0.00118 0.00120 1.90637 A10 1.91744 -0.00021 0.00000 -0.00311 -0.00314 1.91430 A11 1.91941 0.00088 0.00000 0.00839 0.00840 1.92781 A12 1.83464 -0.00023 0.00000 0.00266 0.00266 1.83730 A13 1.88054 0.00028 0.00000 0.00470 0.00471 1.88524 A14 1.89515 -0.00007 0.00000 -0.00494 -0.00499 1.89016 A15 2.02066 -0.00071 0.00000 -0.00450 -0.00453 2.01612 A16 1.85311 0.00024 0.00000 0.00593 0.00595 1.85906 A17 1.91169 0.00043 0.00000 0.00588 0.00589 1.91758 A18 1.89556 -0.00009 0.00000 -0.00614 -0.00620 1.88936 A19 2.15013 -0.00127 0.00000 -0.00535 -0.00535 2.14477 A20 2.06514 0.00090 0.00000 0.00345 0.00344 2.06858 A21 2.02043 0.00033 0.00000 0.00105 0.00105 2.02149 A22 1.94251 -0.00070 0.00000 -0.00461 -0.00462 1.93790 A23 1.94355 -0.00088 0.00000 -0.00536 -0.00537 1.93818 A24 1.93190 -0.00044 0.00000 -0.00245 -0.00246 1.92944 A25 1.87416 0.00076 0.00000 0.00422 0.00421 1.87837 A26 1.89924 0.00059 0.00000 0.00348 0.00347 1.90271 A27 1.86983 0.00079 0.00000 0.00545 0.00544 1.87527 A28 1.92829 -0.00069 0.00000 -0.00409 -0.00410 1.92419 A29 1.93397 -0.00063 0.00000 -0.00429 -0.00430 1.92967 A30 1.92507 -0.00050 0.00000 -0.00279 -0.00280 1.92227 A31 1.89158 0.00063 0.00000 0.00337 0.00336 1.89493 A32 1.88796 0.00070 0.00000 0.00508 0.00508 1.89303 A33 1.89584 0.00056 0.00000 0.00317 0.00316 1.89900 A34 1.88109 -0.00142 0.00000 -0.00875 -0.00875 1.87234 A35 1.96740 -0.00453 0.00000 -0.01793 -0.01793 1.94947 A36 1.75158 -0.00095 0.00000 -0.00582 -0.00582 1.74576 D1 1.08574 -0.00037 0.00000 -0.00391 -0.00391 1.08183 D2 -1.05878 0.00012 0.00000 0.00593 0.00593 -1.05285 D3 -3.07441 0.00003 0.00000 0.00114 0.00115 -3.07325 D4 -1.00230 -0.00024 0.00000 -0.00169 -0.00169 -1.00400 D5 3.13636 0.00025 0.00000 0.00814 0.00814 -3.13868 D6 1.12074 0.00016 0.00000 0.00336 0.00336 1.12410 D7 -3.10517 -0.00024 0.00000 -0.00162 -0.00163 -3.10680 D8 1.03349 0.00026 0.00000 0.00821 0.00821 1.04170 D9 -0.98213 0.00016 0.00000 0.00343 0.00343 -0.97870 D10 -2.98118 -0.00041 0.00000 -0.05811 -0.05813 -3.03931 D11 -0.98113 -0.00002 0.00000 -0.05124 -0.05127 -1.03240 D12 1.15558 -0.00069 0.00000 -0.06637 -0.06638 1.08920 D13 -0.82397 -0.00036 0.00000 -0.06512 -0.06511 -0.88908 D14 1.17608 0.00003 0.00000 -0.05825 -0.05825 1.11783 D15 -2.97039 -0.00065 0.00000 -0.07338 -0.07336 -3.04375 D16 1.18725 -0.00026 0.00000 -0.05889 -0.05889 1.12836 D17 -3.09589 0.00013 0.00000 -0.05202 -0.05203 3.13527 D18 -0.95917 -0.00054 0.00000 -0.06716 -0.06714 -1.02631 D19 -3.05518 -0.00044 0.00000 -0.00584 -0.00584 -3.06102 D20 1.13127 -0.00036 0.00000 -0.00457 -0.00458 1.12668 D21 -0.96870 -0.00032 0.00000 -0.00391 -0.00392 -0.97262 D22 1.06806 0.00054 0.00000 0.00766 0.00766 1.07572 D23 -1.02868 0.00061 0.00000 0.00892 0.00892 -1.01976 D24 -3.12865 0.00065 0.00000 0.00958 0.00958 -3.11907 D25 -0.99634 -0.00027 0.00000 -0.00213 -0.00212 -0.99846 D26 -3.09308 -0.00019 0.00000 -0.00087 -0.00086 -3.09394 D27 1.09014 -0.00015 0.00000 -0.00020 -0.00020 1.08994 D28 -0.74126 0.00035 0.00000 -0.00678 -0.00679 -0.74805 D29 1.39683 -0.00040 0.00000 -0.01262 -0.01262 1.38420 D30 -2.82329 -0.00033 0.00000 -0.01058 -0.01057 -2.83386 D31 -2.52367 0.00041 0.00000 0.02050 0.02048 -2.50319 D32 0.95830 0.00046 0.00000 0.02317 0.02315 0.98146 D33 1.62958 0.00022 0.00000 0.01286 0.01286 1.64244 D34 -1.17163 0.00026 0.00000 0.01553 0.01553 -1.15610 D35 -0.38717 -0.00025 0.00000 0.00600 0.00602 -0.38115 D36 3.09480 -0.00020 0.00000 0.00867 0.00869 3.10349 D37 0.78304 -0.00008 0.00000 -0.00141 -0.00141 0.78163 D38 -1.30757 0.00002 0.00000 -0.00005 -0.00006 -1.30763 D39 2.89754 -0.00011 0.00000 -0.00179 -0.00180 2.89574 D40 -2.69095 -0.00001 0.00000 -0.00355 -0.00354 -2.69450 D41 1.50163 0.00009 0.00000 -0.00219 -0.00219 1.49944 D42 -0.57645 -0.00004 0.00000 -0.00393 -0.00393 -0.58038 D43 0.85005 -0.00045 0.00000 -0.01257 -0.01258 0.83747 D44 -1.97614 -0.00008 0.00000 -0.00880 -0.00880 -1.98494 D45 -1.49474 0.00102 0.00000 0.11217 0.11217 -1.38257 Item Value Threshold Converged? Maximum Force 0.011856 0.000450 NO RMS Force 0.002956 0.000300 NO Maximum Displacement 0.154921 0.001800 NO RMS Displacement 0.053544 0.001200 NO Predicted change in Energy=-1.436724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572030 1.072463 -1.114023 2 1 0 1.752243 2.072545 -0.718911 3 1 0 0.722231 1.130738 -1.797480 4 1 0 2.452741 0.755670 -1.671969 5 6 0 1.288798 0.093387 0.014930 6 6 0 0.014975 0.498337 0.786658 7 1 0 -0.086731 -0.171892 1.648960 8 1 0 0.162774 1.501531 1.189290 9 6 0 -1.244851 0.495532 -0.008104 10 1 0 0.615550 -1.155716 -1.327421 11 6 0 -2.324187 1.497174 0.187599 12 1 0 -1.913613 2.503333 0.271565 13 1 0 -2.891244 1.291798 1.105426 14 1 0 -3.027280 1.468979 -0.643828 15 6 0 2.461638 0.006827 0.974072 16 1 0 2.275931 -0.756865 1.728962 17 1 0 2.616349 0.961684 1.476881 18 1 0 3.369738 -0.256377 0.433232 19 8 0 1.146754 -1.230883 -0.530618 20 8 0 -1.605622 -0.642548 -0.641821 21 8 0 -1.522238 -1.793954 0.235293 22 1 0 -0.563951 -1.958864 0.207609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090301 0.000000 3 H 1.092093 1.763870 0.000000 4 H 1.089639 1.770079 1.775132 0.000000 5 C 1.520969 2.161104 2.163776 2.153837 0.000000 6 C 2.523218 2.786210 2.752801 3.471853 1.543428 7 H 3.454559 3.745147 3.772163 4.282272 2.152325 8 H 2.734109 2.548273 3.061254 3.739928 2.151725 9 C 3.080702 3.460461 2.734002 4.063042 2.565469 10 H 2.434168 3.476208 2.336708 2.673458 1.953312 11 C 4.129783 4.215459 3.654515 5.179465 3.879960 12 H 4.014592 3.821664 3.621138 5.088879 4.016109 13 H 4.989477 5.049726 4.637888 6.046448 4.483092 14 H 4.640254 4.818066 3.937531 5.621077 4.577635 15 C 2.507414 2.763444 3.459800 2.749977 1.517563 16 H 3.453185 3.777816 4.291017 3.726306 2.152967 17 H 2.795651 2.608102 3.786517 3.159821 2.157228 18 H 2.718743 3.060653 3.729538 2.509381 2.151190 19 O 2.413840 3.363735 2.713377 2.637172 1.439268 20 O 3.641663 4.318904 3.146266 4.414355 3.057873 21 O 4.428487 5.155826 4.209944 5.093004 3.393013 22 H 3.936758 4.740828 3.901318 4.472352 2.771558 6 7 8 9 10 6 C 0.000000 7 H 1.096866 0.000000 8 H 1.091034 1.753252 0.000000 9 C 1.489569 2.128980 2.104089 0.000000 10 H 2.750620 3.212468 3.687791 2.815726 0.000000 11 C 2.613087 3.150804 2.681114 1.485446 4.239712 12 H 2.829272 3.520162 2.481372 2.134647 4.726738 13 H 3.029406 3.209846 3.062359 2.141167 4.920027 14 H 3.499107 4.073839 3.679378 2.128096 4.541643 15 C 2.502572 2.642271 2.750498 3.865432 3.171185 16 H 2.752343 2.435316 3.139591 4.120899 3.501061 17 H 2.730979 2.936196 2.528671 4.163093 4.043599 18 H 3.456723 3.665011 3.734499 4.696230 3.390318 19 O 2.450784 2.719101 3.375262 2.995549 0.960585 20 O 2.443052 2.788588 3.328252 1.351658 2.380545 21 O 2.814539 2.586546 3.822250 2.319037 2.723887 22 H 2.590036 2.344888 3.669626 2.556212 2.095850 11 12 13 14 15 11 C 0.000000 12 H 1.089944 0.000000 13 H 1.098243 1.766042 0.000000 14 H 1.089223 1.774285 1.763460 0.000000 15 C 5.073834 5.086146 5.506518 5.906243 0.000000 16 H 5.349540 5.505013 5.593345 6.221620 1.089758 17 H 5.133994 4.934574 5.529967 6.050232 1.090186 18 H 5.962889 5.962879 6.484487 6.712581 1.089233 19 O 4.472758 4.894253 5.034480 4.972387 2.350519 20 O 2.404721 3.290243 2.906439 2.545518 4.424410 21 O 3.387760 4.315225 3.486140 3.699289 4.433946 22 H 3.878534 4.662283 4.097459 4.306163 3.688576 16 17 18 19 20 16 H 0.000000 17 H 1.769983 0.000000 18 H 1.767999 1.772137 0.000000 19 O 2.570105 3.316190 2.611575 0.000000 20 O 4.549740 4.988737 5.104808 2.816750 0.000000 21 O 4.211020 5.124743 5.131739 2.833229 1.449834 22 H 3.438640 4.500551 4.292234 2.000362 1.881302 21 22 21 O 0.000000 22 H 0.972767 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547448 -1.057988 1.149098 2 1 0 1.725008 -2.067946 0.778675 3 1 0 0.689161 -1.094879 1.823376 4 1 0 2.423750 -0.734975 1.710408 5 6 0 1.284883 -0.102548 -0.004826 6 6 0 0.017407 -0.515718 -0.782623 7 1 0 -0.069095 0.135668 -1.660876 8 1 0 0.162622 -1.528726 -1.160885 9 6 0 -1.251745 -0.486145 -0.003396 10 1 0 0.604877 1.181132 1.301001 11 6 0 -2.335997 -1.484272 -0.189649 12 1 0 -1.931850 -2.494943 -0.246108 13 1 0 -2.890555 -1.295566 -1.118624 14 1 0 -3.048720 -1.432430 0.632387 15 6 0 2.469671 -0.045860 -0.951431 16 1 0 2.298584 0.701971 -1.725415 17 1 0 2.623348 -1.012844 -1.430837 18 1 0 3.373170 0.223001 -0.405691 19 8 0 1.146076 1.234617 0.509188 20 8 0 -1.611676 0.668411 0.600285 21 8 0 -1.509396 1.799199 -0.301310 22 1 0 -0.550322 1.957907 -0.265754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3000932 1.1865049 0.9823512 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8654714006 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.8509185704 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008817 0.003381 0.002452 Ang= 1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -462.035133925 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311887 0.000809565 -0.000743017 2 1 -0.000035263 0.000024954 -0.000222190 3 1 0.000182847 0.000130260 -0.000091463 4 1 0.000017841 0.000172415 -0.000073873 5 6 0.000672084 -0.002110347 -0.000492536 6 6 0.000056601 0.001333372 0.000223402 7 1 0.000052419 0.000288743 0.000192004 8 1 0.000016887 -0.000307810 0.000375304 9 6 -0.001526763 -0.001277146 -0.000744469 10 1 0.000340704 -0.000986760 -0.000536427 11 6 -0.000040267 0.000811322 -0.000214852 12 1 -0.000163501 0.000060583 0.000016379 13 1 -0.000016813 -0.000003386 0.000028050 14 1 -0.000081099 0.000186678 0.000061871 15 6 0.000581990 0.000591980 0.000708085 16 1 0.000132360 -0.000004621 0.000102140 17 1 0.000234451 -0.000156398 0.000045825 18 1 0.000086774 -0.000063464 0.000183563 19 8 -0.002110980 0.002288486 0.000632035 20 8 0.000554987 0.012731719 -0.007696281 21 8 0.001836640 -0.011923876 0.008749520 22 1 -0.001103787 -0.002596269 -0.000503069 ------------------------------------------------------------------- Cartesian Forces: Max 0.012731719 RMS 0.002693591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016562431 RMS 0.001929206 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.80D-04 DEPred=-1.44D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.1217D-01 Trust test= 6.82D-01 RLast= 2.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00322 0.00378 0.00751 0.00821 Eigenvalues --- 0.00859 0.01004 0.01177 0.02217 0.03816 Eigenvalues --- 0.04394 0.05384 0.05572 0.05605 0.05630 Eigenvalues --- 0.05683 0.05774 0.06586 0.07253 0.07330 Eigenvalues --- 0.09800 0.13142 0.15645 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16370 0.16680 Eigenvalues --- 0.21758 0.22780 0.24053 0.24765 0.27501 Eigenvalues --- 0.29288 0.30533 0.32530 0.32916 0.33277 Eigenvalues --- 0.33564 0.33974 0.34036 0.34101 0.34128 Eigenvalues --- 0.34136 0.34174 0.34196 0.34226 0.34450 Eigenvalues --- 0.36959 0.49042 0.52374 0.529101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31054356D-03 EMin= 2.40102779D-03 Quartic linear search produced a step of -0.22110. Iteration 1 RMS(Cart)= 0.04657563 RMS(Int)= 0.01399997 Iteration 2 RMS(Cart)= 0.02362958 RMS(Int)= 0.00170559 Iteration 3 RMS(Cart)= 0.00164582 RMS(Int)= 0.00002452 Iteration 4 RMS(Cart)= 0.00000453 RMS(Int)= 0.00002436 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002436 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06037 -0.00006 0.00248 -0.00858 -0.00610 2.05427 R2 2.06376 -0.00008 0.00226 -0.00784 -0.00559 2.05817 R3 2.05912 0.00000 0.00248 -0.00842 -0.00594 2.05318 R4 2.87422 0.00166 0.00527 -0.01344 -0.00818 2.86604 R5 2.91666 0.00041 0.00597 -0.01912 -0.01315 2.90351 R6 2.86778 0.00144 0.00491 -0.01287 -0.00796 2.85982 R7 2.71982 -0.00106 0.00574 -0.02170 -0.01596 2.70386 R8 2.07278 -0.00003 0.00237 -0.00811 -0.00575 2.06703 R9 2.06176 -0.00014 0.00236 -0.00834 -0.00598 2.05578 R10 2.81488 0.00062 0.00436 -0.01332 -0.00895 2.80592 R11 2.80709 0.00092 0.00434 -0.01255 -0.00821 2.79887 R12 2.55426 0.00090 0.00381 -0.01161 -0.00780 2.54647 R13 1.81524 0.00018 0.00493 -0.01649 -0.01156 1.80369 R14 2.05970 0.00000 0.00257 -0.00875 -0.00617 2.05352 R15 2.07538 0.00003 0.00295 -0.00995 -0.00700 2.06838 R16 2.05833 0.00000 0.00255 -0.00865 -0.00611 2.05223 R17 2.05934 0.00005 0.00244 -0.00817 -0.00573 2.05361 R18 2.06015 -0.00008 0.00240 -0.00833 -0.00593 2.05422 R19 2.05835 0.00000 0.00244 -0.00829 -0.00585 2.05250 R20 2.73979 0.01656 0.00000 0.00000 0.00000 2.73979 R21 1.83826 -0.00063 0.00482 -0.01735 -0.01253 1.82573 A1 1.88227 -0.00024 -0.00089 0.00186 0.00098 1.88325 A2 1.89509 -0.00020 -0.00116 0.00290 0.00174 1.89683 A3 1.93077 0.00021 0.00094 -0.00221 -0.00127 1.92950 A4 1.90075 -0.00020 -0.00105 0.00264 0.00159 1.90234 A5 1.93261 0.00024 0.00151 -0.00390 -0.00239 1.93021 A6 1.92137 0.00016 0.00053 -0.00104 -0.00051 1.92086 A7 1.93471 0.00073 0.00214 -0.00429 -0.00215 1.93255 A8 1.94113 -0.00050 -0.00032 0.00115 0.00082 1.94195 A9 1.90637 0.00016 -0.00026 0.00250 0.00222 1.90859 A10 1.91430 -0.00009 0.00069 -0.00311 -0.00241 1.91189 A11 1.92781 -0.00102 -0.00186 -0.00192 -0.00377 1.92404 A12 1.83730 0.00070 -0.00059 0.00620 0.00561 1.84290 A13 1.88524 0.00015 -0.00104 0.00242 0.00138 1.88662 A14 1.89016 0.00029 0.00110 -0.00091 0.00020 1.89037 A15 2.01612 -0.00059 0.00100 -0.00503 -0.00402 2.01210 A16 1.85906 -0.00032 -0.00132 0.00156 0.00024 1.85930 A17 1.91758 0.00009 -0.00130 0.00302 0.00172 1.91930 A18 1.88936 0.00040 0.00137 -0.00063 0.00075 1.89011 A19 2.14477 -0.00138 0.00118 -0.00596 -0.00490 2.13988 A20 2.06858 0.00196 -0.00076 0.01168 0.01084 2.07942 A21 2.02149 -0.00048 -0.00023 0.00190 0.00155 2.02304 A22 1.93790 0.00020 0.00102 -0.00253 -0.00150 1.93639 A23 1.93818 -0.00009 0.00119 -0.00454 -0.00335 1.93483 A24 1.92944 0.00026 0.00054 -0.00048 0.00006 1.92950 A25 1.87837 -0.00009 -0.00093 0.00254 0.00161 1.87998 A26 1.90271 -0.00021 -0.00077 0.00170 0.00094 1.90365 A27 1.87527 -0.00009 -0.00120 0.00367 0.00246 1.87774 A28 1.92419 0.00012 0.00091 -0.00257 -0.00166 1.92253 A29 1.92967 0.00032 0.00095 -0.00152 -0.00057 1.92910 A30 1.92227 0.00018 0.00062 -0.00130 -0.00068 1.92159 A31 1.89493 -0.00020 -0.00074 0.00172 0.00097 1.89591 A32 1.89303 -0.00020 -0.00112 0.00251 0.00139 1.89442 A33 1.89900 -0.00024 -0.00070 0.00133 0.00063 1.89963 A34 1.87234 0.00195 0.00194 0.00291 0.00484 1.87718 A35 1.94947 0.00731 0.00396 0.00935 0.01332 1.96279 A36 1.74576 0.00337 0.00129 0.01202 0.01331 1.75907 D1 1.08183 0.00022 0.00086 -0.00512 -0.00426 1.07757 D2 -1.05285 0.00018 -0.00131 0.00107 -0.00024 -1.05310 D3 -3.07325 -0.00048 -0.00025 -0.00864 -0.00889 -3.08215 D4 -1.00400 0.00022 0.00037 -0.00349 -0.00312 -1.00711 D5 -3.13868 0.00018 -0.00180 0.00269 0.00089 -3.13779 D6 1.12410 -0.00048 -0.00074 -0.00701 -0.00776 1.11635 D7 -3.10680 0.00021 0.00036 -0.00359 -0.00323 -3.11003 D8 1.04170 0.00017 -0.00182 0.00260 0.00078 1.04249 D9 -0.97870 -0.00049 -0.00076 -0.00711 -0.00787 -0.98656 D10 -3.03931 0.00015 0.01285 -0.02394 -0.01108 -3.05039 D11 -1.03240 0.00000 0.01134 -0.02133 -0.00998 -1.04239 D12 1.08920 0.00034 0.01468 -0.02627 -0.01159 1.07761 D13 -0.88908 -0.00006 0.01440 -0.02754 -0.01315 -0.90222 D14 1.11783 -0.00021 0.01288 -0.02493 -0.01205 1.10578 D15 -3.04375 0.00013 0.01622 -0.02986 -0.01365 -3.05740 D16 1.12836 0.00015 0.01302 -0.02295 -0.00993 1.11844 D17 3.13527 0.00000 0.01150 -0.02033 -0.00883 3.12644 D18 -1.02631 0.00033 0.01484 -0.02527 -0.01043 -1.03674 D19 -3.06102 0.00006 0.00129 -0.00904 -0.00775 -3.06877 D20 1.12668 0.00003 0.00101 -0.00854 -0.00752 1.11916 D21 -0.97262 0.00000 0.00087 -0.00837 -0.00751 -0.98013 D22 1.07572 -0.00046 -0.00169 -0.00221 -0.00390 1.07182 D23 -1.01976 -0.00049 -0.00197 -0.00171 -0.00368 -1.02344 D24 -3.11907 -0.00052 -0.00212 -0.00154 -0.00366 -3.12273 D25 -0.99846 0.00040 0.00047 -0.00183 -0.00135 -0.99982 D26 -3.09394 0.00037 0.00019 -0.00133 -0.00113 -3.09508 D27 1.08994 0.00034 0.00004 -0.00116 -0.00112 1.08882 D28 -0.74805 0.00009 0.00150 0.01402 0.01553 -0.73252 D29 1.38420 0.00045 0.00279 0.00907 0.01186 1.39607 D30 -2.83386 0.00022 0.00234 0.00795 0.01027 -2.82359 D31 -2.50319 -0.00005 -0.00453 0.02090 0.01639 -2.48679 D32 0.98146 -0.00037 -0.00512 -0.00579 -0.01093 0.97053 D33 1.64244 0.00012 -0.00284 0.01896 0.01615 1.65859 D34 -1.15610 -0.00020 -0.00343 -0.00772 -0.01118 -1.16728 D35 -0.38115 0.00022 -0.00133 0.01581 0.01450 -0.36665 D36 3.10349 -0.00009 -0.00192 -0.01087 -0.01282 3.09067 D37 0.78163 -0.00042 0.00031 -0.01733 -0.01697 0.76465 D38 -1.30763 -0.00038 0.00001 -0.01584 -0.01579 -1.32342 D39 2.89574 -0.00038 0.00040 -0.01719 -0.01675 2.87899 D40 -2.69450 0.00034 0.00078 0.01053 0.01127 -2.68322 D41 1.49944 0.00038 0.00048 0.01201 0.01246 1.51189 D42 -0.58038 0.00038 0.00087 0.01067 0.01149 -0.56889 D43 0.83747 0.00019 0.00278 0.00885 0.01172 0.84919 D44 -1.98494 0.00012 0.00195 -0.01426 -0.01240 -1.99733 D45 -1.38257 -0.00382 -0.02480 -0.30780 -0.33260 -1.71517 Item Value Threshold Converged? Maximum Force 0.007307 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.432232 0.001800 NO RMS Displacement 0.067731 0.001200 NO Predicted change in Energy=-8.211570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552985 1.062053 -1.111766 2 1 0 1.723634 2.067019 -0.734076 3 1 0 0.698453 1.098425 -1.786060 4 1 0 2.430336 0.746228 -1.669424 5 6 0 1.289719 0.101096 0.031676 6 6 0 0.025358 0.508183 0.803958 7 1 0 -0.071497 -0.153076 1.669875 8 1 0 0.172827 1.512130 1.196134 9 6 0 -1.231741 0.496408 0.013839 10 1 0 0.621338 -1.168915 -1.280739 11 6 0 -2.297173 1.509343 0.194038 12 1 0 -1.874887 2.507475 0.273244 13 1 0 -2.868327 1.315912 1.107484 14 1 0 -2.992759 1.483465 -0.639549 15 6 0 2.466359 0.042768 0.981596 16 1 0 2.289409 -0.703564 1.751432 17 1 0 2.617624 1.006722 1.460742 18 1 0 3.369393 -0.225858 0.441167 19 8 0 1.147738 -1.225011 -0.486529 20 8 0 -1.595297 -0.633515 -0.624083 21 8 0 -1.529463 -1.799957 0.234461 22 1 0 -0.671993 -2.164432 -0.021118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087074 0.000000 3 H 1.089137 1.759501 0.000000 4 H 1.086495 1.766010 1.771176 0.000000 5 C 1.516643 2.153953 2.156020 2.147311 0.000000 6 C 2.512054 2.771220 2.740372 3.458063 1.536472 7 H 3.442819 3.732331 3.755338 4.268352 2.145042 8 H 2.726502 2.537443 3.056292 3.727516 2.143462 9 C 3.056409 3.429349 2.706974 4.038141 2.552322 10 H 2.423579 3.461960 2.324247 2.662953 1.944761 11 C 4.090099 4.164047 3.614335 5.138499 3.856853 12 H 3.969610 3.762718 3.584443 5.040921 3.982931 13 H 4.953535 5.004160 4.598023 6.009291 4.463461 14 H 4.589593 4.753298 3.884301 5.569032 4.549846 15 C 2.501071 2.755497 3.449612 2.743002 1.513351 16 H 3.443490 3.764835 4.276932 3.718066 2.145791 17 H 2.784657 2.596280 3.772711 3.146565 2.150749 18 H 2.714711 3.057287 3.721315 2.506267 2.144675 19 O 2.405371 3.351179 2.699813 2.632505 1.430824 20 O 3.608942 4.280220 3.100176 4.382025 3.048440 21 O 4.416436 5.145309 4.176928 5.078173 3.406304 22 H 4.068199 4.914521 3.954665 4.562159 2.997285 6 7 8 9 10 6 C 0.000000 7 H 1.093826 0.000000 8 H 1.087870 1.748438 0.000000 9 C 1.484831 2.123781 2.098171 0.000000 10 H 2.741133 3.196572 3.677508 2.807692 0.000000 11 C 2.601629 3.145690 2.665540 1.481100 4.226789 12 H 2.808871 3.504472 2.456739 2.127280 4.707637 13 H 3.019597 3.208810 3.048766 2.132150 4.904665 14 H 3.484813 4.067613 3.659438 2.121882 4.528570 15 C 2.491316 2.636816 2.732278 3.849452 3.160765 16 H 2.737145 2.425606 3.114093 4.105807 3.491858 17 H 2.720248 2.936024 2.510475 4.143857 4.029177 18 H 3.442820 3.654415 3.715995 4.677041 3.377295 19 O 2.434965 2.699196 3.357641 2.979190 0.954470 20 O 2.443214 2.795537 3.323138 1.347532 2.373041 21 O 2.840651 2.626460 3.846105 2.326070 2.705548 22 H 2.882693 2.695478 3.963904 2.719303 2.061651 11 12 13 14 15 11 C 0.000000 12 H 1.086677 0.000000 13 H 1.094539 1.761449 0.000000 14 H 1.085991 1.769584 1.759455 0.000000 15 C 5.046021 5.042119 5.485947 5.874155 0.000000 16 H 5.325333 5.462341 5.576306 6.196869 1.086725 17 H 5.100234 4.883140 5.506000 6.009567 1.087047 18 H 5.931439 5.916230 6.459891 6.675831 1.086137 19 O 4.450537 4.862610 5.012579 4.950048 2.345509 20 O 2.398707 3.278595 2.901585 2.536680 4.419571 21 O 3.397422 4.321434 3.501908 3.699457 4.463232 22 H 4.022950 4.833251 4.267367 4.367558 3.965655 16 17 18 19 20 16 H 0.000000 17 H 1.765590 0.000000 18 H 1.763906 1.767469 0.000000 19 O 2.565889 3.306518 2.606660 0.000000 20 O 4.554000 4.978511 5.094025 2.809454 0.000000 21 O 4.252888 5.155535 5.149690 2.831571 1.449834 22 H 3.747795 4.803510 4.506060 2.100129 1.886734 21 22 21 O 0.000000 22 H 0.966135 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530979 -1.012883 1.175952 2 1 0 1.710349 -2.029777 0.836128 3 1 0 0.665650 -1.028576 1.837148 4 1 0 2.398296 -0.675206 1.736494 5 6 0 1.283946 -0.092896 -0.004220 6 6 0 0.033409 -0.530418 -0.782345 7 1 0 -0.050996 0.100176 -1.672111 8 1 0 0.189836 -1.546868 -1.137056 9 6 0 -1.236445 -0.495246 -0.013608 10 1 0 0.590974 1.219668 1.252386 11 6 0 -2.296191 -1.517141 -0.175865 12 1 0 -1.870107 -2.516088 -0.213577 13 1 0 -2.852853 -1.357221 -1.104611 14 1 0 -3.005355 -1.464611 0.644930 15 6 0 2.475782 -0.063788 -0.936374 16 1 0 2.309506 0.654901 -1.734377 17 1 0 2.637321 -1.043267 -1.379316 18 1 0 3.369182 0.226203 -0.390997 19 8 0 1.130122 1.249897 0.465355 20 8 0 -1.613265 0.654930 0.578798 21 8 0 -1.536420 1.791166 -0.318465 22 1 0 -0.684175 2.166949 -0.061789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2944621 1.1962991 0.9853561 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.7041442139 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 513.6896200219 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008016 0.001982 -0.004859 Ang= 1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -462.033692759 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548064 0.000872605 -0.000906732 2 1 0.000391214 0.002123808 0.000223019 3 1 -0.001152820 0.000409300 -0.001560046 4 1 0.001727044 -0.000233156 -0.001349590 5 6 -0.000679375 -0.001803320 0.000645927 6 6 -0.000844893 0.000167874 0.001106640 7 1 -0.000271959 -0.001583939 0.000882825 8 1 0.000030934 0.001914285 0.001089336 9 6 0.000028374 -0.002599362 0.000009828 10 1 -0.001908588 0.001030489 -0.005631943 11 6 -0.000576507 0.000246047 -0.000652037 12 1 0.000531626 0.001988828 0.000192325 13 1 -0.001577304 0.000038400 0.001957130 14 1 -0.001785562 0.000305706 -0.001441827 15 6 0.000990227 0.000152738 0.000566137 16 1 -0.000023654 -0.001356137 0.001507211 17 1 0.000639704 0.001644763 0.001010332 18 1 0.002034038 -0.000586647 -0.000690731 19 8 0.003555158 -0.003310672 0.001080116 20 8 -0.000219343 0.013331920 -0.011677402 21 8 -0.004115665 -0.014267466 0.010004036 22 1 0.002679287 0.001513937 0.003635444 ------------------------------------------------------------------- Cartesian Forces: Max 0.014267466 RMS 0.003451756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018271294 RMS 0.003019206 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.44D-03 DEPred=-8.21D-04 R=-1.76D+00 Trust test=-1.76D+00 RLast= 3.43D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78932. Iteration 1 RMS(Cart)= 0.04274013 RMS(Int)= 0.00771203 Iteration 2 RMS(Cart)= 0.01256778 RMS(Int)= 0.00047208 Iteration 3 RMS(Cart)= 0.00048848 RMS(Int)= 0.00000404 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 0.00210 0.00481 0.00000 0.00481 2.05908 R2 2.05817 0.00188 0.00441 0.00000 0.00441 2.06258 R3 2.05318 0.00216 0.00469 0.00000 0.00469 2.05787 R4 2.86604 0.00498 0.00645 0.00000 0.00645 2.87249 R5 2.90351 0.00789 0.01038 0.00000 0.01038 2.91389 R6 2.85982 0.00434 0.00628 0.00000 0.00628 2.86610 R7 2.70386 0.00360 0.01260 0.00000 0.01260 2.71646 R8 2.06703 0.00168 0.00453 0.00000 0.00453 2.07157 R9 2.05578 0.00216 0.00472 0.00000 0.00472 2.06050 R10 2.80592 0.00318 0.00707 0.00000 0.00707 2.81299 R11 2.79887 0.00423 0.00648 0.00000 0.00648 2.80536 R12 2.54647 -0.00097 0.00615 0.00000 0.00615 2.55262 R13 1.80369 0.00580 0.00912 0.00000 0.00912 1.81281 R14 2.05352 0.00205 0.00487 0.00000 0.00487 2.05840 R15 2.06838 0.00245 0.00553 0.00000 0.00553 2.07390 R16 2.05223 0.00224 0.00482 0.00000 0.00482 2.05705 R17 2.05361 0.00200 0.00452 0.00000 0.00452 2.05814 R18 2.05422 0.00199 0.00468 0.00000 0.00468 2.05890 R19 2.05250 0.00218 0.00462 0.00000 0.00462 2.05712 R20 2.73979 0.01827 0.00000 0.00000 0.00000 2.73979 R21 1.82573 0.00084 0.00989 0.00000 0.00989 1.83562 A1 1.88325 -0.00058 -0.00077 0.00000 -0.00077 1.88248 A2 1.89683 -0.00052 -0.00137 0.00000 -0.00137 1.89546 A3 1.92950 0.00055 0.00100 0.00000 0.00100 1.93050 A4 1.90234 -0.00055 -0.00126 0.00000 -0.00126 1.90109 A5 1.93021 0.00068 0.00189 0.00000 0.00189 1.93210 A6 1.92086 0.00038 0.00040 0.00000 0.00040 1.92126 A7 1.93255 -0.00013 0.00170 0.00000 0.00170 1.93425 A8 1.94195 0.00033 -0.00065 0.00000 -0.00065 1.94131 A9 1.90859 -0.00175 -0.00175 0.00000 -0.00175 1.90684 A10 1.91189 -0.00093 0.00190 0.00000 0.00190 1.91379 A11 1.92404 0.00238 0.00298 0.00000 0.00298 1.92702 A12 1.84290 0.00015 -0.00442 0.00000 -0.00442 1.83848 A13 1.88662 0.00151 -0.00109 0.00000 -0.00109 1.88553 A14 1.89037 -0.00241 -0.00016 0.00000 -0.00016 1.89021 A15 2.01210 0.00177 0.00317 0.00000 0.00317 2.01528 A16 1.85930 0.00031 -0.00019 0.00000 -0.00019 1.85911 A17 1.91930 -0.00206 -0.00136 0.00000 -0.00136 1.91795 A18 1.89011 0.00076 -0.00059 0.00000 -0.00059 1.88952 A19 2.13988 0.00402 0.00386 0.00000 0.00388 2.14376 A20 2.07942 -0.00445 -0.00855 0.00000 -0.00854 2.07088 A21 2.02304 0.00036 -0.00123 0.00000 -0.00121 2.02183 A22 1.93639 0.00013 0.00119 0.00000 0.00119 1.93758 A23 1.93483 0.00062 0.00265 0.00000 0.00265 1.93748 A24 1.92950 0.00064 -0.00005 0.00000 -0.00005 1.92945 A25 1.87998 -0.00046 -0.00127 0.00000 -0.00127 1.87871 A26 1.90365 -0.00041 -0.00074 0.00000 -0.00074 1.90291 A27 1.87774 -0.00059 -0.00194 0.00000 -0.00194 1.87579 A28 1.92253 0.00025 0.00131 0.00000 0.00131 1.92384 A29 1.92910 0.00042 0.00045 0.00000 0.00045 1.92955 A30 1.92159 0.00047 0.00054 0.00000 0.00054 1.92213 A31 1.89591 -0.00032 -0.00077 0.00000 -0.00077 1.89514 A32 1.89442 -0.00042 -0.00109 0.00000 -0.00109 1.89332 A33 1.89963 -0.00044 -0.00050 0.00000 -0.00050 1.89913 A34 1.87718 -0.00090 -0.00382 0.00000 -0.00382 1.87336 A35 1.96279 -0.00878 -0.01051 0.00000 -0.01051 1.95227 A36 1.75907 0.00167 -0.01051 0.00000 -0.01051 1.74856 D1 1.07757 -0.00091 0.00336 0.00000 0.00336 1.08093 D2 -1.05310 0.00013 0.00019 0.00000 0.00019 -1.05290 D3 -3.08215 0.00082 0.00702 0.00000 0.00702 -3.07513 D4 -1.00711 -0.00098 0.00246 0.00000 0.00246 -1.00465 D5 -3.13779 0.00006 -0.00071 0.00000 -0.00071 -3.13849 D6 1.11635 0.00075 0.00612 0.00000 0.00612 1.12247 D7 -3.11003 -0.00097 0.00255 0.00000 0.00255 -3.10748 D8 1.04249 0.00007 -0.00062 0.00000 -0.00062 1.04187 D9 -0.98656 0.00076 0.00621 0.00000 0.00621 -0.98035 D10 -3.05039 0.00079 0.00875 0.00000 0.00875 -3.04165 D11 -1.04239 0.00070 0.00788 0.00000 0.00788 -1.03451 D12 1.07761 0.00106 0.00915 0.00000 0.00914 1.08676 D13 -0.90222 0.00049 0.01038 0.00000 0.01038 -0.89185 D14 1.10578 0.00040 0.00951 0.00000 0.00951 1.11529 D15 -3.05740 0.00076 0.01077 0.00000 0.01077 -3.04663 D16 1.11844 0.00149 0.00784 0.00000 0.00784 1.12627 D17 3.12644 0.00140 0.00697 0.00000 0.00697 3.13341 D18 -1.03674 0.00177 0.00823 0.00000 0.00823 -1.02851 D19 -3.06877 0.00043 0.00611 0.00000 0.00612 -3.06265 D20 1.11916 0.00039 0.00594 0.00000 0.00594 1.12510 D21 -0.98013 0.00037 0.00593 0.00000 0.00593 -0.97420 D22 1.07182 0.00101 0.00308 0.00000 0.00308 1.07490 D23 -1.02344 0.00097 0.00290 0.00000 0.00290 -1.02054 D24 -3.12273 0.00094 0.00289 0.00000 0.00289 -3.11984 D25 -0.99982 -0.00140 0.00107 0.00000 0.00107 -0.99875 D26 -3.09508 -0.00144 0.00089 0.00000 0.00089 -3.09418 D27 1.08882 -0.00147 0.00088 0.00000 0.00088 1.08970 D28 -0.73252 0.00069 -0.01226 0.00000 -0.01226 -0.74478 D29 1.39607 0.00092 -0.00936 0.00000 -0.00937 1.38670 D30 -2.82359 0.00113 -0.00811 0.00000 -0.00811 -2.83169 D31 -2.48679 0.00340 -0.01294 0.00000 -0.01294 -2.49974 D32 0.97053 0.00368 0.00863 0.00000 0.00863 0.97916 D33 1.65859 0.00173 -0.01274 0.00000 -0.01275 1.64584 D34 -1.16728 0.00201 0.00882 0.00000 0.00882 -1.15845 D35 -0.36665 0.00205 -0.01144 0.00000 -0.01145 -0.37810 D36 3.09067 0.00233 0.01012 0.00000 0.01012 3.10079 D37 0.76465 0.00056 0.01340 0.00000 0.01339 0.77804 D38 -1.32342 0.00065 0.01246 0.00000 0.01246 -1.31096 D39 2.87899 0.00057 0.01322 0.00000 0.01322 2.89221 D40 -2.68322 -0.00055 -0.00890 0.00000 -0.00889 -2.69212 D41 1.51189 -0.00047 -0.00983 0.00000 -0.00983 1.50207 D42 -0.56889 -0.00055 -0.00907 0.00000 -0.00907 -0.57795 D43 0.84919 0.00655 -0.00925 0.00000 -0.00926 0.83992 D44 -1.99733 0.00608 0.00978 0.00000 0.00980 -1.98754 D45 -1.71517 0.00825 0.26253 0.00000 0.26253 -1.45264 Item Value Threshold Converged? Maximum Force 0.008784 0.000450 NO RMS Force 0.002429 0.000300 NO Maximum Displacement 0.338353 0.001800 NO RMS Displacement 0.053510 0.001200 NO Predicted change in Energy=-2.045827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567759 1.070004 -1.113617 2 1 0 1.746184 2.071150 -0.722280 3 1 0 0.716931 1.123761 -1.795167 4 1 0 2.447686 0.753179 -1.671489 5 6 0 1.288562 0.094880 0.018531 6 6 0 0.016838 0.500611 0.790378 7 1 0 -0.083960 -0.167629 1.653515 8 1 0 0.164788 1.503979 1.190710 9 6 0 -1.242438 0.496099 -0.003378 10 1 0 0.616016 -1.158659 -1.317408 11 6 0 -2.318650 1.500382 0.189013 12 1 0 -1.905392 2.504788 0.271863 13 1 0 -2.886589 1.297717 1.105963 14 1 0 -3.020201 1.472758 -0.642845 15 6 0 2.462234 0.014129 0.975756 16 1 0 2.278234 -0.745821 1.733911 17 1 0 2.616455 0.970965 1.473495 18 1 0 3.369192 -0.250459 0.434989 19 8 0 1.146219 -1.229841 -0.521124 20 8 0 -1.604056 -0.640239 -0.637884 21 8 0 -1.524584 -1.794800 0.235438 22 1 0 -0.579193 -2.004053 0.157931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089621 0.000000 3 H 1.091471 1.762950 0.000000 4 H 1.088977 1.769222 1.774299 0.000000 5 C 1.520058 2.159597 2.162142 2.152462 0.000000 6 C 2.520865 2.783049 2.750180 3.468948 1.541963 7 H 3.452090 3.742454 3.768623 4.279342 2.150791 8 H 2.732505 2.545982 3.060210 3.737312 2.149984 9 C 3.075582 3.453906 2.728295 4.057794 2.562698 10 H 2.431930 3.473200 2.334069 2.671238 1.951515 11 C 4.121437 4.204653 3.646035 5.170854 3.875111 12 H 4.005113 3.809247 3.613367 5.078782 4.009137 13 H 4.981928 5.040165 4.629490 6.038646 4.478975 14 H 4.629602 4.804457 3.926297 5.610142 4.571806 15 C 2.506080 2.761772 3.457655 2.748511 1.516676 16 H 3.451146 3.775086 4.288052 3.724576 2.151454 17 H 2.793335 2.605610 3.783607 3.157030 2.155863 18 H 2.717897 3.059950 3.727809 2.508727 2.149818 19 O 2.412059 3.361095 2.710520 2.636195 1.437489 20 O 3.634785 4.310784 3.136556 4.407558 3.055899 21 O 4.426018 5.153709 4.203064 5.089941 3.395841 22 H 3.959300 4.773827 3.908676 4.484540 2.813087 6 7 8 9 10 6 C 0.000000 7 H 1.096226 0.000000 8 H 1.090367 1.752238 0.000000 9 C 1.488571 2.127886 2.102843 0.000000 10 H 2.748627 3.209125 3.685634 2.814028 0.000000 11 C 2.610687 3.149740 2.677849 1.484530 4.236988 12 H 2.824986 3.516872 2.476195 2.133095 4.722724 13 H 3.027352 3.209639 3.059514 2.139266 4.916783 14 H 3.496113 4.072548 3.675194 2.126787 4.538884 15 C 2.500199 2.641117 2.746656 3.862071 3.168998 16 H 2.749138 2.433255 3.134217 4.117726 3.499135 17 H 2.728716 2.936162 2.524825 4.159051 4.040568 18 H 3.453793 3.662776 3.730600 4.692190 3.387580 19 O 2.447448 2.714901 3.371550 2.992092 0.959297 20 O 2.443106 2.790082 3.327196 1.350789 2.378914 21 O 2.820081 2.595000 3.827331 2.320530 2.719959 22 H 2.651148 2.419603 3.731813 2.591655 2.078422 11 12 13 14 15 11 C 0.000000 12 H 1.089256 0.000000 13 H 1.097463 1.765076 0.000000 14 H 1.088542 1.773295 1.762617 0.000000 15 C 5.068014 5.076909 5.502224 5.899539 0.000000 16 H 5.344481 5.496068 5.589791 6.216468 1.089119 17 H 5.126932 4.923782 5.524974 6.041736 1.089524 18 H 5.956299 5.953086 6.479341 6.704890 1.088581 19 O 4.468079 4.887597 5.029861 4.967688 2.349469 20 O 2.403469 3.287801 2.905437 2.543669 4.423431 21 O 3.389826 4.316572 3.489489 3.699350 4.440160 22 H 3.912511 4.701216 4.138179 4.322960 3.740612 16 17 18 19 20 16 H 0.000000 17 H 1.769057 0.000000 18 H 1.767137 1.771154 0.000000 19 O 2.569224 3.314158 2.610545 0.000000 20 O 4.550684 4.986643 5.102566 2.815187 0.000000 21 O 4.219858 5.131320 5.135548 2.832800 1.449834 22 H 3.497392 4.560001 4.329156 2.009369 1.882459 21 22 21 O 0.000000 22 H 0.971370 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543710 -1.048918 1.154810 2 1 0 1.721446 -2.060442 0.790803 3 1 0 0.683941 -1.081125 1.826426 4 1 0 2.418211 -0.723008 1.715972 5 6 0 1.284557 -0.100820 -0.004727 6 6 0 0.020531 -0.518841 -0.782638 7 1 0 -0.065424 0.128220 -1.663339 8 1 0 0.167897 -1.532647 -1.155975 9 6 0 -1.248751 -0.487816 -0.005590 10 1 0 0.602096 1.189193 1.290852 11 6 0 -2.328093 -1.490805 -0.186874 12 1 0 -1.919512 -2.499161 -0.239397 13 1 0 -2.883096 -1.308009 -1.115843 14 1 0 -3.040062 -1.438713 0.634899 15 6 0 2.470819 -0.050223 -0.948405 16 1 0 2.300847 0.691578 -1.727520 17 1 0 2.625965 -1.019974 -1.420186 18 1 0 3.372270 0.222897 -0.402695 19 8 0 1.142838 1.237677 0.499968 20 8 0 -1.612006 0.665895 0.595764 21 8 0 -1.514820 1.797900 -0.304868 22 1 0 -0.569325 2.003956 -0.220364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2989343 1.1886257 0.9830022 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.0506198934 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 513.0360632559 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001660 0.000415 -0.000885 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006356 -0.001570 0.003978 Ang= -0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 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) = -462.035293500 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364532 0.000765774 -0.000806973 2 1 0.000053242 0.000441878 -0.000112723 3 1 -0.000095926 0.000199015 -0.000399104 4 1 0.000382300 0.000095460 -0.000347498 5 6 0.000309287 -0.001885813 -0.000061808 6 6 -0.000143310 0.001028155 0.000413394 7 1 -0.000048218 -0.000159734 0.000264529 8 1 0.000041472 0.000168746 0.000510710 9 6 -0.001164460 -0.001473966 -0.000542590 10 1 -0.000054025 -0.000481997 -0.001737072 11 6 -0.000142409 0.000683503 -0.000297044 12 1 -0.000023568 0.000468059 0.000055959 13 1 -0.000344497 0.000002029 0.000434436 14 1 -0.000440149 0.000209580 -0.000251328 15 6 0.000673809 0.000474653 0.000665147 16 1 0.000095005 -0.000285601 0.000392360 17 1 0.000312830 0.000211366 0.000245709 18 1 0.000503954 -0.000169104 0.000002905 19 8 -0.001162839 0.000816707 0.000584859 20 8 0.000402514 0.012713625 -0.008432452 21 8 0.000527983 -0.012608254 0.008633538 22 1 -0.000047527 -0.001214083 0.000785046 ------------------------------------------------------------------- Cartesian Forces: Max 0.012713625 RMS 0.002721507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016705198 RMS 0.001796091 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00322 0.00378 0.00676 0.00821 Eigenvalues --- 0.00975 0.01139 0.01797 0.03822 0.04141 Eigenvalues --- 0.04515 0.05392 0.05576 0.05608 0.05632 Eigenvalues --- 0.05686 0.05752 0.07028 0.07257 0.07333 Eigenvalues --- 0.09792 0.13180 0.15472 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16086 0.16398 0.16486 Eigenvalues --- 0.21757 0.23944 0.24615 0.27307 0.29269 Eigenvalues --- 0.30211 0.31873 0.32864 0.33257 0.33391 Eigenvalues --- 0.33680 0.33985 0.34063 0.34110 0.34128 Eigenvalues --- 0.34173 0.34175 0.34199 0.34229 0.35842 Eigenvalues --- 0.36908 0.48951 0.52276 0.538511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.47938702D-04 EMin= 2.61335269D-03 Quartic linear search produced a step of 0.02155. Iteration 1 RMS(Cart)= 0.08768741 RMS(Int)= 0.00213673 Iteration 2 RMS(Cart)= 0.00334954 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00001508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00037 -0.00003 -0.00312 -0.00314 2.05594 R2 2.06258 0.00033 -0.00003 -0.00286 -0.00289 2.05969 R3 2.05787 0.00046 -0.00003 -0.00283 -0.00286 2.05501 R4 2.87249 0.00233 -0.00004 0.00027 0.00023 2.87272 R5 2.91389 0.00188 -0.00006 -0.00290 -0.00296 2.91093 R6 2.86610 0.00204 -0.00004 -0.00039 -0.00042 2.86568 R7 2.71646 0.00025 -0.00007 -0.00968 -0.00976 2.70670 R8 2.07157 0.00031 -0.00003 -0.00306 -0.00308 2.06848 R9 2.06050 0.00035 -0.00003 -0.00304 -0.00307 2.05743 R10 2.81299 0.00084 -0.00004 -0.00418 -0.00422 2.80877 R11 2.80536 0.00161 -0.00004 -0.00186 -0.00190 2.80346 R12 2.55262 0.00023 -0.00004 -0.00540 -0.00544 2.54718 R13 1.81281 0.00144 -0.00005 -0.00552 -0.00557 1.80723 R14 2.05840 0.00043 -0.00003 -0.00307 -0.00310 2.05530 R15 2.07390 0.00054 -0.00003 -0.00332 -0.00335 2.07055 R16 2.05705 0.00047 -0.00003 -0.00292 -0.00295 2.05410 R17 2.05814 0.00046 -0.00003 -0.00273 -0.00276 2.05538 R18 2.05890 0.00034 -0.00003 -0.00308 -0.00311 2.05580 R19 2.05712 0.00046 -0.00003 -0.00277 -0.00280 2.05432 R20 2.73979 0.01671 0.00000 0.00000 0.00000 2.73979 R21 1.83562 0.00015 -0.00006 -0.00811 -0.00816 1.82746 A1 1.88248 -0.00030 0.00000 -0.00060 -0.00059 1.88189 A2 1.89546 -0.00026 0.00001 -0.00013 -0.00012 1.89534 A3 1.93050 0.00025 -0.00001 0.00019 0.00018 1.93068 A4 1.90109 -0.00028 0.00001 -0.00009 -0.00008 1.90100 A5 1.93210 0.00034 -0.00001 -0.00003 -0.00005 1.93206 A6 1.92126 0.00022 0.00000 0.00063 0.00062 1.92189 A7 1.93425 0.00061 -0.00001 -0.00026 -0.00028 1.93398 A8 1.94131 -0.00034 0.00000 -0.00105 -0.00105 1.94025 A9 1.90684 -0.00033 0.00001 -0.00149 -0.00148 1.90536 A10 1.91379 -0.00029 -0.00001 -0.00253 -0.00254 1.91126 A11 1.92702 -0.00034 -0.00002 -0.00204 -0.00205 1.92497 A12 1.83848 0.00067 0.00003 0.00768 0.00770 1.84618 A13 1.88553 0.00053 0.00001 0.00257 0.00256 1.88810 A14 1.89021 -0.00009 0.00000 -0.00019 -0.00019 1.89002 A15 2.01528 -0.00062 -0.00002 -0.00430 -0.00432 2.01096 A16 1.85911 -0.00022 0.00000 -0.00055 -0.00055 1.85856 A17 1.91795 -0.00033 0.00001 -0.00336 -0.00335 1.91459 A18 1.88952 0.00074 0.00000 0.00609 0.00609 1.89561 A19 2.14376 0.00037 -0.00002 -0.00013 -0.00024 2.14352 A20 2.07088 -0.00063 0.00005 0.00371 0.00368 2.07456 A21 2.02183 0.00033 0.00001 0.00320 0.00312 2.02496 A22 1.93758 0.00018 -0.00001 -0.00036 -0.00036 1.93722 A23 1.93748 0.00007 -0.00002 -0.00182 -0.00183 1.93564 A24 1.92945 0.00034 0.00000 0.00167 0.00167 1.93112 A25 1.87871 -0.00017 0.00001 0.00010 0.00010 1.87881 A26 1.90291 -0.00026 0.00000 -0.00039 -0.00038 1.90252 A27 1.87579 -0.00019 0.00001 0.00081 0.00082 1.87661 A28 1.92384 0.00015 -0.00001 -0.00056 -0.00056 1.92328 A29 1.92955 0.00033 0.00000 0.00107 0.00107 1.93062 A30 1.92213 0.00026 0.00000 0.00064 0.00063 1.92276 A31 1.89514 -0.00022 0.00000 -0.00015 -0.00014 1.89500 A32 1.89332 -0.00025 0.00001 -0.00037 -0.00036 1.89296 A33 1.89913 -0.00028 0.00000 -0.00068 -0.00068 1.89846 A34 1.87336 0.00128 0.00002 0.00738 0.00740 1.88077 A35 1.95227 0.00287 0.00006 0.01201 0.01207 1.96434 A36 1.74856 0.00263 0.00006 0.01881 0.01887 1.76743 D1 1.08093 0.00001 -0.00002 -0.00749 -0.00751 1.07343 D2 -1.05290 0.00018 0.00000 -0.00334 -0.00335 -1.05625 D3 -3.07513 -0.00024 -0.00004 -0.01119 -0.01123 -3.08636 D4 -1.00465 0.00000 -0.00001 -0.00684 -0.00686 -1.01151 D5 -3.13849 0.00017 0.00000 -0.00270 -0.00270 -3.14119 D6 1.12247 -0.00025 -0.00004 -0.01055 -0.01058 1.11189 D7 -3.10748 -0.00002 -0.00001 -0.00712 -0.00713 -3.11461 D8 1.04187 0.00016 0.00000 -0.00298 -0.00297 1.03890 D9 -0.98035 -0.00027 -0.00004 -0.01082 -0.01086 -0.99121 D10 -3.04165 0.00020 -0.00005 0.08135 0.08130 -2.96034 D11 -1.03451 0.00018 -0.00005 0.08194 0.08189 -0.95261 D12 1.08676 0.00065 -0.00005 0.08678 0.08673 1.17349 D13 -0.89185 -0.00001 -0.00006 0.07811 0.07805 -0.81380 D14 1.11529 -0.00004 -0.00005 0.07869 0.07864 1.19393 D15 -3.04663 0.00044 -0.00006 0.08353 0.08347 -2.96315 D16 1.12627 0.00044 -0.00005 0.08476 0.08472 1.21099 D17 3.13341 0.00041 -0.00004 0.08535 0.08531 -3.06446 D18 -1.02851 0.00088 -0.00005 0.09019 0.09014 -0.93837 D19 -3.06265 0.00017 -0.00004 -0.00817 -0.00820 -3.07086 D20 1.12510 0.00014 -0.00003 -0.00832 -0.00835 1.11675 D21 -0.97420 0.00012 -0.00003 -0.00858 -0.00861 -0.98281 D22 1.07490 -0.00018 -0.00002 -0.00537 -0.00539 1.06951 D23 -1.02054 -0.00021 -0.00002 -0.00552 -0.00554 -1.02607 D24 -3.11984 -0.00023 -0.00002 -0.00578 -0.00580 -3.12563 D25 -0.99875 0.00000 -0.00001 -0.00597 -0.00597 -1.00472 D26 -3.09418 -0.00003 -0.00001 -0.00612 -0.00612 -3.10030 D27 1.08970 -0.00005 -0.00001 -0.00638 -0.00638 1.08332 D28 -0.74478 0.00031 0.00007 0.04440 0.04447 -0.70031 D29 1.38670 0.00063 0.00005 0.04178 0.04183 1.42854 D30 -2.83169 0.00050 0.00005 0.04212 0.04217 -2.78952 D31 -2.49974 0.00057 0.00007 0.06505 0.06514 -2.43460 D32 0.97916 0.00028 -0.00005 0.04069 0.04064 1.01980 D33 1.64584 0.00058 0.00007 0.06746 0.06753 1.71337 D34 -1.15845 0.00029 -0.00005 0.04310 0.04304 -1.11541 D35 -0.37810 0.00060 0.00007 0.06652 0.06658 -0.31152 D36 3.10079 0.00031 -0.00006 0.04215 0.04209 -3.14030 D37 0.77804 -0.00009 -0.00008 -0.01419 -0.01426 0.76378 D38 -1.31096 -0.00004 -0.00007 -0.01287 -0.01294 -1.32390 D39 2.89221 -0.00006 -0.00008 -0.01379 -0.01387 2.87834 D40 -2.69212 0.00002 0.00005 0.00966 0.00971 -2.68241 D41 1.50207 0.00007 0.00006 0.01098 0.01103 1.51310 D42 -0.57795 0.00005 0.00005 0.01006 0.01011 -0.56785 D43 0.83992 0.00152 0.00005 0.06583 0.06591 0.90583 D44 -1.98754 0.00122 -0.00006 0.04379 0.04371 -1.94383 D45 -1.45264 -0.00023 -0.00151 -0.10452 -0.10603 -1.55867 Item Value Threshold Converged? Maximum Force 0.002874 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.308904 0.001800 NO RMS Displacement 0.088380 0.001200 NO Predicted change in Energy=-4.139734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591656 1.140055 -1.087178 2 1 0 1.778913 2.118599 -0.650100 3 1 0 0.747522 1.235659 -1.770019 4 1 0 2.470332 0.838989 -1.652743 5 6 0 1.292361 0.117703 -0.002670 6 6 0 0.027184 0.509011 0.784115 7 1 0 -0.044238 -0.141587 1.661473 8 1 0 0.158625 1.522111 1.160563 9 6 0 -1.241817 0.450619 0.012473 10 1 0 0.632141 -1.052005 -1.416072 11 6 0 -2.307561 1.474835 0.139042 12 1 0 -1.885477 2.477154 0.149489 13 1 0 -2.869496 1.341320 1.070136 14 1 0 -3.013832 1.396692 -0.683520 15 6 0 2.460306 -0.023417 0.954210 16 1 0 2.258536 -0.808124 1.679830 17 1 0 2.631548 0.907980 1.489617 18 1 0 3.363212 -0.283885 0.407669 19 8 0 1.124185 -1.171031 -0.604700 20 8 0 -1.609084 -0.718757 -0.548365 21 8 0 -1.601437 -1.816319 0.398903 22 1 0 -0.691546 -2.132705 0.314145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087957 0.000000 3 H 1.089942 1.759991 0.000000 4 H 1.087463 1.766566 1.771771 0.000000 5 C 1.520178 2.158584 2.161065 2.151886 0.000000 6 C 2.519430 2.777823 2.751455 3.466430 1.540398 7 H 3.445844 3.711561 3.781379 4.274181 2.150139 8 H 2.692933 2.501926 3.002860 3.704772 2.147285 9 C 3.116589 3.513683 2.784068 4.087031 2.555997 10 H 2.415362 3.457533 2.317758 2.647796 1.949824 11 C 4.101170 4.211466 3.610437 5.142282 3.849848 12 H 3.925257 3.767713 3.486905 4.990461 3.960912 13 H 4.959475 5.017078 4.600051 6.014995 4.468692 14 H 4.630262 4.846923 3.918443 5.597006 4.543421 15 C 2.505093 2.761584 3.455478 2.745916 1.516453 16 H 3.449126 3.771514 4.285052 3.723424 2.149757 17 H 2.788388 2.602110 3.779174 3.147250 2.155199 18 H 2.720401 3.066074 3.727354 2.510653 2.148970 19 O 2.406747 3.354459 2.700370 2.636416 1.432325 20 O 3.740353 4.420346 3.296327 4.504204 3.068523 21 O 4.598307 5.292518 4.420000 5.276288 3.503679 22 H 4.229383 5.010641 4.214325 4.764147 3.016719 6 7 8 9 10 6 C 0.000000 7 H 1.094594 0.000000 8 H 1.088743 1.749272 0.000000 9 C 1.486339 2.122287 2.104149 0.000000 10 H 2.764700 3.279883 3.672784 2.794698 0.000000 11 C 2.607675 3.170685 2.669796 1.483526 4.176739 12 H 2.816844 3.540347 2.472394 2.130708 4.609159 13 H 3.027425 3.245115 3.034860 2.135730 4.916370 14 H 3.491376 4.084578 3.671628 2.125911 4.452625 15 C 2.496497 2.605173 2.780104 3.849324 3.165189 16 H 2.741547 2.397369 3.179506 4.076393 3.505603 17 H 2.727567 2.879402 2.569199 4.170622 4.035122 18 H 3.449561 3.633591 3.754710 4.679953 3.372654 19 O 2.440237 2.749637 3.361766 2.934044 0.956347 20 O 2.441371 2.768619 3.326668 1.347911 2.426326 21 O 2.864953 2.612217 3.850073 2.327587 2.977781 22 H 2.777789 2.489750 3.846674 2.658452 2.431812 11 12 13 14 15 11 C 0.000000 12 H 1.087615 0.000000 13 H 1.095688 1.762385 0.000000 14 H 1.086983 1.770448 1.760457 0.000000 15 C 5.063775 5.078018 5.502975 5.887704 0.000000 16 H 5.332464 5.505256 5.593617 6.184214 1.087658 17 H 5.151716 4.966062 5.534007 6.068911 1.087881 18 H 5.943309 5.936222 6.475090 6.684438 1.087101 19 O 4.396662 4.789167 5.006642 4.870585 2.352113 20 O 2.402550 3.282871 2.907250 2.542973 4.393309 21 O 3.376068 4.310081 3.468316 3.672866 4.474441 22 H 3.956831 4.764807 4.169394 4.341082 3.846161 16 17 18 19 20 16 H 0.000000 17 H 1.766446 0.000000 18 H 1.764519 1.768187 0.000000 19 O 2.576340 3.313698 2.612501 0.000000 20 O 4.464451 4.978213 5.082011 2.771008 0.000000 21 O 4.190062 5.150692 5.195784 2.975337 1.449834 22 H 3.510356 4.655154 4.457348 2.250772 1.893422 21 22 21 O 0.000000 22 H 0.967050 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647185 -1.139334 1.017807 2 1 0 1.867347 -2.084431 0.525901 3 1 0 0.813757 -1.304733 1.700459 4 1 0 2.519078 -0.836280 1.592730 5 6 0 1.299081 -0.071135 -0.006262 6 6 0 0.042328 -0.466917 -0.804230 7 1 0 -0.062008 0.227730 -1.643703 8 1 0 0.208601 -1.451972 -1.237104 9 6 0 -1.220655 -0.499884 -0.021291 10 1 0 0.608248 0.992809 1.474477 11 6 0 -2.247876 -1.555797 -0.196547 12 1 0 -1.788146 -2.539056 -0.265516 13 1 0 -2.823216 -1.392967 -1.114698 14 1 0 -2.948829 -1.550227 0.634215 15 6 0 2.451764 0.167199 -0.962373 16 1 0 2.213515 0.982295 -1.641973 17 1 0 2.653208 -0.726064 -1.549728 18 1 0 3.349231 0.431724 -0.408868 19 8 0 1.087757 1.175112 0.667361 20 8 0 -1.626772 0.621888 0.606054 21 8 0 -1.669733 1.769377 -0.279069 22 1 0 -0.771758 2.115364 -0.183583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2894251 1.1768289 0.9724271 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6446119990 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 511.6300500682 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 -0.034492 -0.004721 -0.020273 Ang= -4.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 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) = -462.034413595 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203092 0.000871054 0.000398179 2 1 0.000429408 0.001551132 0.000200554 3 1 -0.001132163 0.000244977 -0.001106986 4 1 0.001104695 -0.000280529 -0.000945593 5 6 0.000340916 -0.002571303 -0.001373525 6 6 -0.000553863 0.000412520 0.000471953 7 1 -0.000211594 -0.001113444 0.000700791 8 1 -0.000208647 0.001131302 0.001098285 9 6 -0.000873588 -0.002443924 -0.000732722 10 1 -0.003213902 -0.001350087 -0.001245729 11 6 0.000036550 0.000483335 -0.000718954 12 1 0.000406186 0.001523146 0.000148838 13 1 -0.000935290 -0.000029870 0.001324111 14 1 -0.001148215 -0.000036515 -0.001009798 15 6 0.000486671 0.000173932 -0.000220940 16 1 -0.000057121 -0.001070808 0.000989398 17 1 0.000303606 0.001221418 0.000929925 18 1 0.001364724 -0.000355778 -0.000579102 19 8 0.003050318 -0.000948273 0.003446963 20 8 -0.001249560 0.013873871 -0.011524636 21 8 -0.000359976 -0.012251984 0.012097120 22 1 0.002217755 0.000965829 -0.002348132 ------------------------------------------------------------------- Cartesian Forces: Max 0.013873871 RMS 0.003292058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014925781 RMS 0.002070714 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 8.80D-04 DEPred=-4.14D-04 R=-2.13D+00 Trust test=-2.13D+00 RLast= 3.27D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80324. Iteration 1 RMS(Cart)= 0.07100216 RMS(Int)= 0.00136977 Iteration 2 RMS(Cart)= 0.00210340 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00155 0.00253 0.00000 0.00253 2.05847 R2 2.05969 0.00159 0.00232 0.00000 0.00232 2.06201 R3 2.05501 0.00146 0.00230 0.00000 0.00230 2.05730 R4 2.87272 0.00276 -0.00018 0.00000 -0.00018 2.87254 R5 2.91093 0.00275 0.00238 0.00000 0.00238 2.91331 R6 2.86568 0.00233 0.00034 0.00000 0.00034 2.86602 R7 2.70670 0.00116 0.00784 0.00000 0.00784 2.71454 R8 2.06848 0.00124 0.00248 0.00000 0.00248 2.07096 R9 2.05743 0.00141 0.00247 0.00000 0.00247 2.05989 R10 2.80877 0.00298 0.00339 0.00000 0.00339 2.81216 R11 2.80346 0.00250 0.00152 0.00000 0.00152 2.80498 R12 2.54718 -0.00168 0.00437 0.00000 0.00437 2.55155 R13 1.80723 0.00254 0.00448 0.00000 0.00448 1.81171 R14 2.05530 0.00156 0.00249 0.00000 0.00249 2.05779 R15 2.07055 0.00161 0.00269 0.00000 0.00269 2.07324 R16 2.05410 0.00151 0.00237 0.00000 0.00237 2.05647 R17 2.05538 0.00144 0.00222 0.00000 0.00222 2.05759 R18 2.05580 0.00155 0.00249 0.00000 0.00249 2.05829 R19 2.05432 0.00151 0.00225 0.00000 0.00225 2.05657 R20 2.73979 0.01493 0.00000 0.00000 0.00000 2.73979 R21 1.82746 0.00198 0.00656 0.00000 0.00656 1.83402 A1 1.88189 -0.00030 0.00048 0.00000 0.00048 1.88236 A2 1.89534 -0.00035 0.00010 0.00000 0.00010 1.89543 A3 1.93068 0.00063 -0.00015 0.00000 -0.00015 1.93054 A4 1.90100 -0.00023 0.00007 0.00000 0.00007 1.90107 A5 1.93206 0.00009 0.00004 0.00000 0.00004 1.93209 A6 1.92189 0.00013 -0.00050 0.00000 -0.00050 1.92138 A7 1.93398 -0.00048 0.00022 0.00000 0.00022 1.93420 A8 1.94025 -0.00068 0.00085 0.00000 0.00085 1.94110 A9 1.90536 0.00196 0.00119 0.00000 0.00119 1.90655 A10 1.91126 0.00131 0.00204 0.00000 0.00204 1.91330 A11 1.92497 -0.00114 0.00165 0.00000 0.00165 1.92661 A12 1.84618 -0.00100 -0.00619 0.00000 -0.00619 1.84000 A13 1.88810 -0.00192 -0.00206 0.00000 -0.00206 1.88604 A14 1.89002 0.00178 0.00015 0.00000 0.00015 1.89017 A15 2.01096 0.00084 0.00347 0.00000 0.00347 2.01443 A16 1.85856 0.00004 0.00044 0.00000 0.00044 1.85900 A17 1.91459 0.00090 0.00269 0.00000 0.00269 1.91729 A18 1.89561 -0.00168 -0.00489 0.00000 -0.00490 1.89072 A19 2.14352 -0.00058 0.00019 0.00000 0.00021 2.14373 A20 2.07456 -0.00006 -0.00295 0.00000 -0.00294 2.07161 A21 2.02496 0.00075 -0.00251 0.00000 -0.00250 2.02246 A22 1.93722 0.00025 0.00029 0.00000 0.00029 1.93751 A23 1.93564 0.00016 0.00147 0.00000 0.00147 1.93711 A24 1.93112 0.00020 -0.00134 0.00000 -0.00134 1.92978 A25 1.87881 -0.00026 -0.00008 0.00000 -0.00008 1.87873 A26 1.90252 -0.00014 0.00031 0.00000 0.00031 1.90283 A27 1.87661 -0.00024 -0.00066 0.00000 -0.00066 1.87595 A28 1.92328 0.00018 0.00045 0.00000 0.00045 1.92373 A29 1.93062 0.00016 -0.00086 0.00000 -0.00086 1.92976 A30 1.92276 0.00023 -0.00051 0.00000 -0.00051 1.92225 A31 1.89500 -0.00019 0.00011 0.00000 0.00011 1.89511 A32 1.89296 -0.00023 0.00029 0.00000 0.00029 1.89325 A33 1.89846 -0.00017 0.00054 0.00000 0.00054 1.89900 A34 1.88077 0.00255 -0.00595 0.00000 -0.00595 1.87482 A35 1.96434 -0.00137 -0.00969 0.00000 -0.00969 1.95465 A36 1.76743 -0.00492 -0.01516 0.00000 -0.01516 1.75228 D1 1.07343 0.00048 0.00603 0.00000 0.00603 1.07946 D2 -1.05625 -0.00038 0.00269 0.00000 0.00269 -1.05356 D3 -3.08636 0.00004 0.00902 0.00000 0.00902 -3.07734 D4 -1.01151 0.00039 0.00551 0.00000 0.00551 -1.00600 D5 -3.14119 -0.00047 0.00217 0.00000 0.00217 -3.13902 D6 1.11189 -0.00004 0.00850 0.00000 0.00850 1.12039 D7 -3.11461 0.00053 0.00573 0.00000 0.00573 -3.10888 D8 1.03890 -0.00033 0.00239 0.00000 0.00239 1.04128 D9 -0.99121 0.00009 0.00872 0.00000 0.00872 -0.98249 D10 -2.96034 -0.00047 -0.06531 0.00000 -0.06530 -3.02565 D11 -0.95261 -0.00050 -0.06578 0.00000 -0.06578 -1.01839 D12 1.17349 -0.00075 -0.06966 0.00000 -0.06966 1.10382 D13 -0.81380 -0.00076 -0.06269 0.00000 -0.06269 -0.87649 D14 1.19393 -0.00079 -0.06316 0.00000 -0.06316 1.13077 D15 -2.96315 -0.00104 -0.06705 0.00000 -0.06705 -3.03020 D16 1.21099 -0.00187 -0.06805 0.00000 -0.06805 1.14294 D17 -3.06446 -0.00189 -0.06852 0.00000 -0.06852 -3.13299 D18 -0.93837 -0.00214 -0.07241 0.00000 -0.07241 -1.01077 D19 -3.07086 -0.00047 0.00659 0.00000 0.00659 -3.06427 D20 1.11675 -0.00045 0.00671 0.00000 0.00671 1.12346 D21 -0.98281 -0.00050 0.00692 0.00000 0.00692 -0.97590 D22 1.06951 -0.00031 0.00433 0.00000 0.00433 1.07384 D23 -1.02607 -0.00029 0.00445 0.00000 0.00445 -1.02162 D24 -3.12563 -0.00034 0.00465 0.00000 0.00466 -3.12098 D25 -1.00472 0.00093 0.00480 0.00000 0.00480 -0.99992 D26 -3.10030 0.00094 0.00492 0.00000 0.00492 -3.09539 D27 1.08332 0.00090 0.00512 0.00000 0.00512 1.08844 D28 -0.70031 -0.00141 -0.03572 0.00000 -0.03572 -0.73603 D29 1.42854 -0.00146 -0.03360 0.00000 -0.03360 1.39493 D30 -2.78952 -0.00108 -0.03387 0.00000 -0.03387 -2.82340 D31 -2.43460 -0.00222 -0.05232 0.00000 -0.05232 -2.48692 D32 1.01980 -0.00276 -0.03265 0.00000 -0.03265 0.98716 D33 1.71337 -0.00100 -0.05424 0.00000 -0.05424 1.65913 D34 -1.11541 -0.00154 -0.03457 0.00000 -0.03457 -1.14998 D35 -0.31152 -0.00060 -0.05348 0.00000 -0.05348 -0.36500 D36 -3.14030 -0.00114 -0.03381 0.00000 -0.03381 3.10908 D37 0.76378 -0.00026 0.01146 0.00000 0.01146 0.77524 D38 -1.32390 -0.00020 0.01040 0.00000 0.01040 -1.31351 D39 2.87834 -0.00013 0.01114 0.00000 0.01114 2.88948 D40 -2.68241 0.00014 -0.00780 0.00000 -0.00780 -2.69020 D41 1.51310 0.00020 -0.00886 0.00000 -0.00886 1.50424 D42 -0.56785 0.00027 -0.00812 0.00000 -0.00812 -0.57596 D43 0.90583 -0.00443 -0.05294 0.00000 -0.05295 0.85289 D44 -1.94383 -0.00471 -0.03511 0.00000 -0.03510 -1.97893 D45 -1.55867 -0.00082 0.08516 0.00000 0.08516 -1.47350 Item Value Threshold Converged? Maximum Force 0.004916 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.247452 0.001800 NO RMS Displacement 0.070999 0.001200 NO Predicted change in Energy=-9.034964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572451 1.083937 -1.108601 2 1 0 1.752556 2.080842 -0.708222 3 1 0 0.722927 1.145828 -1.790605 4 1 0 2.452166 0.770234 -1.667988 5 6 0 1.289352 0.099360 0.014390 6 6 0 0.018859 0.502271 0.789123 7 1 0 -0.076149 -0.162503 1.655181 8 1 0 0.163606 1.507655 1.184667 9 6 0 -1.242471 0.487070 -0.000404 10 1 0 0.619218 -1.138046 -1.337230 11 6 0 -2.316459 1.495780 0.179310 12 1 0 -1.901302 2.500137 0.247775 13 1 0 -2.883116 1.306757 1.099543 14 1 0 -3.019072 1.458198 -0.650858 15 6 0 2.461918 0.006864 0.971838 16 1 0 2.274446 -0.758064 1.723698 17 1 0 2.619426 0.958878 1.477029 18 1 0 3.368135 -0.256896 0.430011 19 8 0 1.141982 -1.218599 -0.537626 20 8 0 -1.605446 -0.656121 -0.620457 21 8 0 -1.540143 -1.800007 0.267957 22 1 0 -0.600850 -2.030677 0.187769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089293 0.000000 3 H 1.091170 1.762368 0.000000 4 H 1.088679 1.768700 1.773802 0.000000 5 C 1.520081 2.159398 2.161930 2.152348 0.000000 6 C 2.520583 2.782020 2.750432 3.468455 1.541655 7 H 3.451085 3.736634 3.771431 4.278530 2.150665 8 H 2.724603 2.536993 3.048935 3.730809 2.149453 9 C 3.083527 3.465733 2.738900 4.063417 2.561380 10 H 2.428607 3.470064 2.330747 2.666576 1.951186 11 C 4.117275 4.205579 3.638805 5.165144 3.870279 12 H 3.989028 3.800055 3.588276 5.061166 3.999809 13 H 4.977713 5.035541 4.624111 6.034262 4.477148 14 H 4.629437 4.812423 3.924176 5.607343 4.566346 15 C 2.505886 2.761736 3.457227 2.748001 1.516632 16 H 3.450751 3.774386 4.287463 3.724354 2.151120 17 H 2.792361 2.604917 3.782736 3.155106 2.155732 18 H 2.718389 3.061158 3.727720 2.509102 2.149651 19 O 2.411014 3.359794 2.708519 2.636239 1.436473 20 O 3.655834 4.332995 3.168215 4.426740 3.058371 21 O 4.460974 5.182256 4.247011 5.127626 3.417299 22 H 4.013059 4.821402 3.969450 4.539807 2.853065 6 7 8 9 10 6 C 0.000000 7 H 1.095905 0.000000 8 H 1.090048 1.751654 0.000000 9 C 1.488132 2.126784 2.103102 0.000000 10 H 2.751807 3.223312 3.683378 2.809625 0.000000 11 C 2.610104 3.153900 2.676118 1.484333 4.225533 12 H 2.823393 3.521594 2.475204 2.132625 4.701238 13 H 3.027378 3.216600 3.054524 2.138570 4.917444 14 H 3.495192 4.074958 3.674376 2.126615 4.522029 15 C 2.499470 2.633900 2.753164 3.859838 3.168305 16 H 2.747644 2.425837 3.143196 4.109938 3.500492 17 H 2.728490 2.924955 2.533315 4.161690 4.039551 18 H 3.452962 3.656918 3.735258 4.690036 3.384688 19 O 2.446029 2.721687 3.369862 2.980525 0.958716 20 O 2.442775 2.785845 3.327152 1.350223 2.386450 21 O 2.828884 2.597900 3.831937 2.321927 2.770858 22 H 2.676096 2.432834 3.754729 2.605021 2.147319 11 12 13 14 15 11 C 0.000000 12 H 1.088933 0.000000 13 H 1.097114 1.764546 0.000000 14 H 1.088235 1.772735 1.762192 0.000000 15 C 5.067333 5.077241 5.502310 5.897522 0.000000 16 H 5.342411 5.498281 5.590483 6.210609 1.088831 17 H 5.131793 4.931889 5.526435 6.047304 1.089201 18 H 5.953935 5.949909 6.478535 6.701212 1.088290 19 O 4.454510 4.869027 5.025848 4.948983 2.349994 20 O 2.403299 3.286841 2.905809 2.543542 4.417963 21 O 3.387143 4.315331 3.485267 3.694232 4.447103 22 H 3.921643 4.714133 4.144699 4.327047 3.761235 16 17 18 19 20 16 H 0.000000 17 H 1.768544 0.000000 18 H 1.766622 1.770570 0.000000 19 O 2.570633 3.314073 2.610930 0.000000 20 O 4.534205 4.985701 5.098958 2.805637 0.000000 21 O 4.213777 5.135690 5.147684 2.860208 1.449834 22 H 3.499422 4.579281 4.354059 2.055026 1.884634 21 22 21 O 0.000000 22 H 0.970520 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563758 -1.069088 1.128759 2 1 0 1.750261 -2.068865 0.738603 3 1 0 0.708554 -1.127653 1.803923 4 1 0 2.437672 -0.747901 1.692970 5 6 0 1.287477 -0.095112 -0.005123 6 6 0 0.024927 -0.508545 -0.787260 7 1 0 -0.064550 0.148429 -1.659835 8 1 0 0.176056 -1.516867 -1.172813 9 6 0 -1.243224 -0.490340 -0.008801 10 1 0 0.602029 1.151893 1.329893 11 6 0 -2.312635 -1.503811 -0.189019 12 1 0 -1.893939 -2.507461 -0.245195 13 1 0 -2.871868 -1.324462 -1.115708 14 1 0 -3.022510 -1.461183 0.634702 15 6 0 2.468002 -0.007344 -0.953190 16 1 0 2.284782 0.750487 -1.713240 17 1 0 2.632682 -0.963208 -1.448734 18 1 0 3.368717 0.263828 -0.405875 19 8 0 1.131448 1.227115 0.534158 20 8 0 -1.614920 0.657062 0.598168 21 8 0 -1.545313 1.793421 -0.299530 22 1 0 -0.607434 2.027617 -0.213248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2964427 1.1864214 0.9809314 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7565935233 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.7420225472 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006970 -0.000948 -0.003955 Ang= -0.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 0.027527 0.003769 0.016322 Ang= 3.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -462.035364002 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334875 0.000800517 -0.000566084 2 1 0.000123518 0.000660709 -0.000062141 3 1 -0.000310121 0.000194535 -0.000534746 4 1 0.000521895 0.000018486 -0.000461656 5 6 0.000286956 -0.002089188 -0.000324727 6 6 -0.000207120 0.000893227 0.000388055 7 1 -0.000079344 -0.000346923 0.000341505 8 1 -0.000005099 0.000358103 0.000628595 9 6 -0.001076051 -0.001634111 -0.000578928 10 1 -0.000790853 -0.000728440 -0.001488221 11 6 -0.000110741 0.000644768 -0.000382851 12 1 0.000059765 0.000670813 0.000085156 13 1 -0.000460873 -0.000014618 0.000607682 14 1 -0.000578872 0.000169604 -0.000403268 15 6 0.000629859 0.000420432 0.000502077 16 1 0.000069207 -0.000434237 0.000514699 17 1 0.000307849 0.000415210 0.000376209 18 1 0.000671243 -0.000206468 -0.000110868 19 8 -0.000387088 0.000456882 0.001198145 20 8 0.000115178 0.012920641 -0.009008815 21 8 0.000537547 -0.012608467 0.009264562 22 1 0.000348271 -0.000561475 0.000015621 ------------------------------------------------------------------- Cartesian Forces: Max 0.012920641 RMS 0.002796269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016116995 RMS 0.001710021 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00352 0.00379 0.00821 0.00910 Eigenvalues --- 0.01086 0.01256 0.02241 0.03759 0.04376 Eigenvalues --- 0.05381 0.05573 0.05596 0.05630 0.05657 Eigenvalues --- 0.05686 0.05786 0.07256 0.07332 0.08574 Eigenvalues --- 0.09793 0.13934 0.15642 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16078 0.16151 0.16412 0.20459 Eigenvalues --- 0.21894 0.23909 0.24998 0.27332 0.29205 Eigenvalues --- 0.29787 0.32333 0.32839 0.33227 0.33491 Eigenvalues --- 0.33981 0.34050 0.34106 0.34126 0.34148 Eigenvalues --- 0.34172 0.34193 0.34224 0.35108 0.35451 Eigenvalues --- 0.36700 0.48620 0.52341 0.540351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.58677501D-04 EMin= 3.20585524D-03 Quartic linear search produced a step of 0.01378. Iteration 1 RMS(Cart)= 0.00922135 RMS(Int)= 0.00004797 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00001443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001443 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00060 -0.00001 0.00118 0.00117 2.05963 R2 2.06201 0.00059 -0.00001 0.00118 0.00117 2.06318 R3 2.05730 0.00065 -0.00001 0.00133 0.00133 2.05863 R4 2.87254 0.00241 0.00000 0.00701 0.00701 2.87955 R5 2.91331 0.00181 -0.00001 0.00568 0.00567 2.91897 R6 2.86602 0.00209 0.00000 0.00592 0.00592 2.87194 R7 2.71454 0.00048 -0.00003 0.00007 0.00004 2.71458 R8 2.07096 0.00049 -0.00001 0.00089 0.00088 2.07184 R9 2.05989 0.00056 -0.00001 0.00110 0.00109 2.06098 R10 2.81216 0.00120 -0.00001 0.00255 0.00254 2.81470 R11 2.80498 0.00178 -0.00001 0.00439 0.00439 2.80937 R12 2.55155 -0.00018 -0.00001 -0.00131 -0.00133 2.55023 R13 1.81171 0.00161 -0.00002 0.00197 0.00195 1.81367 R14 2.05779 0.00065 -0.00001 0.00128 0.00127 2.05906 R15 2.07324 0.00075 -0.00001 0.00158 0.00157 2.07481 R16 2.05647 0.00067 -0.00001 0.00138 0.00137 2.05784 R17 2.05759 0.00065 -0.00001 0.00132 0.00131 2.05890 R18 2.05829 0.00058 -0.00001 0.00113 0.00112 2.05941 R19 2.05657 0.00066 -0.00001 0.00137 0.00136 2.05793 R20 2.73979 0.01612 0.00000 0.00000 0.00000 2.73979 R21 1.83402 0.00047 -0.00002 -0.00024 -0.00026 1.83376 A1 1.88236 -0.00030 0.00000 -0.00149 -0.00150 1.88086 A2 1.89543 -0.00028 0.00000 -0.00152 -0.00152 1.89392 A3 1.93054 0.00033 0.00000 0.00180 0.00180 1.93233 A4 1.90107 -0.00026 0.00000 -0.00149 -0.00149 1.89958 A5 1.93209 0.00027 0.00000 0.00142 0.00142 1.93352 A6 1.92138 0.00021 0.00000 0.00113 0.00113 1.92251 A7 1.93420 0.00041 0.00000 0.00160 0.00160 1.93580 A8 1.94110 -0.00047 0.00000 -0.00131 -0.00131 1.93979 A9 1.90655 0.00026 0.00000 0.00156 0.00156 1.90811 A10 1.91330 0.00012 -0.00001 -0.00006 -0.00007 1.91323 A11 1.92661 -0.00070 -0.00001 -0.00482 -0.00483 1.92179 A12 1.84000 0.00035 0.00002 0.00299 0.00301 1.84300 A13 1.88604 -0.00007 0.00001 -0.00312 -0.00313 1.88290 A14 1.89017 0.00055 0.00000 0.00562 0.00562 1.89579 A15 2.01443 -0.00060 -0.00001 -0.00272 -0.00275 2.01168 A16 1.85900 -0.00020 0.00000 -0.00095 -0.00094 1.85806 A17 1.91729 0.00009 -0.00001 -0.00382 -0.00385 1.91344 A18 1.89072 0.00026 0.00002 0.00521 0.00523 1.89594 A19 2.14373 0.00018 0.00000 0.00294 0.00287 2.14660 A20 2.07161 -0.00068 0.00001 -0.00145 -0.00152 2.07010 A21 2.02246 0.00059 0.00001 0.00465 0.00459 2.02705 A22 1.93751 0.00020 0.00000 0.00092 0.00092 1.93843 A23 1.93711 0.00008 0.00000 0.00015 0.00014 1.93726 A24 1.92978 0.00032 0.00000 0.00200 0.00201 1.93179 A25 1.87873 -0.00019 0.00000 -0.00122 -0.00122 1.87751 A26 1.90283 -0.00023 0.00000 -0.00104 -0.00104 1.90179 A27 1.87595 -0.00020 0.00000 -0.00098 -0.00097 1.87498 A28 1.92373 0.00016 0.00000 0.00065 0.00065 1.92438 A29 1.92976 0.00029 0.00000 0.00175 0.00176 1.93152 A30 1.92225 0.00025 0.00000 0.00134 0.00134 1.92359 A31 1.89511 -0.00022 0.00000 -0.00102 -0.00103 1.89409 A32 1.89325 -0.00024 0.00000 -0.00157 -0.00157 1.89168 A33 1.89900 -0.00026 0.00000 -0.00127 -0.00127 1.89772 A34 1.87482 0.00159 0.00002 0.00865 0.00867 1.88349 A35 1.95465 0.00197 0.00003 0.00547 0.00550 1.96015 A36 1.75228 0.00071 0.00005 0.00488 0.00493 1.75721 D1 1.07946 0.00018 -0.00002 -0.00301 -0.00303 1.07643 D2 -1.05356 0.00006 -0.00001 -0.00314 -0.00315 -1.05671 D3 -3.07734 -0.00026 -0.00003 -0.00696 -0.00699 -3.08433 D4 -1.00600 0.00016 -0.00002 -0.00322 -0.00324 -1.00924 D5 -3.13902 0.00004 -0.00001 -0.00335 -0.00336 3.14080 D6 1.12039 -0.00028 -0.00003 -0.00718 -0.00720 1.11319 D7 -3.10888 0.00017 -0.00002 -0.00302 -0.00304 -3.11192 D8 1.04128 0.00005 -0.00001 -0.00315 -0.00316 1.03812 D9 -0.98249 -0.00026 -0.00003 -0.00697 -0.00700 -0.98949 D10 -3.02565 -0.00001 0.00022 0.00008 0.00031 -3.02534 D11 -1.01839 0.00000 0.00022 0.00024 0.00046 -1.01793 D12 1.10382 0.00035 0.00024 0.00945 0.00968 1.11351 D13 -0.87649 -0.00024 0.00021 -0.00054 -0.00032 -0.87681 D14 1.13077 -0.00023 0.00021 -0.00037 -0.00016 1.13061 D15 -3.03020 0.00012 0.00023 0.00883 0.00906 -3.02115 D16 1.14294 -0.00015 0.00023 0.00028 0.00051 1.14345 D17 -3.13299 -0.00013 0.00023 0.00044 0.00067 -3.13232 D18 -1.01077 0.00022 0.00024 0.00965 0.00989 -1.00088 D19 -3.06427 0.00001 -0.00002 -0.00370 -0.00372 -3.06799 D20 1.12346 0.00000 -0.00002 -0.00397 -0.00400 1.11946 D21 -0.97590 -0.00003 -0.00002 -0.00439 -0.00441 -0.98031 D22 1.07384 -0.00028 -0.00001 -0.00481 -0.00482 1.06902 D23 -1.02162 -0.00029 -0.00002 -0.00508 -0.00510 -1.02672 D24 -3.12098 -0.00032 -0.00002 -0.00549 -0.00551 -3.12649 D25 -0.99992 0.00029 -0.00002 -0.00076 -0.00078 -1.00070 D26 -3.09539 0.00027 -0.00002 -0.00104 -0.00105 -3.09644 D27 1.08844 0.00024 -0.00002 -0.00145 -0.00147 1.08698 D28 -0.73603 -0.00013 0.00012 0.00753 0.00765 -0.72838 D29 1.39493 0.00010 0.00011 0.00744 0.00756 1.40249 D30 -2.82340 0.00009 0.00011 0.00660 0.00671 -2.81669 D31 -2.48692 -0.00027 0.00018 0.00103 0.00120 -2.48572 D32 0.98716 -0.00068 0.00011 -0.02162 -0.02150 0.96566 D33 1.65913 0.00019 0.00018 0.01018 0.01034 1.66947 D34 -1.14998 -0.00022 0.00012 -0.01247 -0.01235 -1.16233 D35 -0.36500 0.00023 0.00018 0.01046 0.01063 -0.35437 D36 3.10908 -0.00018 0.00011 -0.01219 -0.01206 3.09701 D37 0.77524 -0.00013 -0.00004 -0.01145 -0.01151 0.76372 D38 -1.31351 -0.00007 -0.00004 -0.01062 -0.01067 -1.32418 D39 2.88948 -0.00007 -0.00004 -0.01080 -0.01085 2.87862 D40 -2.69020 0.00005 0.00003 0.00955 0.00959 -2.68061 D41 1.50424 0.00011 0.00003 0.01038 0.01043 1.51467 D42 -0.57596 0.00010 0.00003 0.01020 0.01025 -0.56571 D43 0.85289 -0.00008 0.00018 0.01169 0.01186 0.86475 D44 -1.97893 -0.00041 0.00012 -0.00920 -0.00907 -1.98800 D45 -1.47350 -0.00046 -0.00029 0.00209 0.00181 -1.47170 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.029345 0.001800 NO RMS Displacement 0.009239 0.001200 NO Predicted change in Energy=-7.958015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574941 1.085055 -1.111106 2 1 0 1.758605 2.083126 -0.713580 3 1 0 0.726132 1.149752 -1.794730 4 1 0 2.454191 0.768520 -1.670994 5 6 0 1.287692 0.100475 0.015853 6 6 0 0.018615 0.509788 0.795509 7 1 0 -0.074107 -0.156406 1.661315 8 1 0 0.163250 1.514988 1.193149 9 6 0 -1.245853 0.486744 0.008665 10 1 0 0.606498 -1.140456 -1.336525 11 6 0 -2.323825 1.496238 0.179065 12 1 0 -1.910897 2.502183 0.248416 13 1 0 -2.896624 1.309028 1.096852 14 1 0 -3.022629 1.457276 -0.655194 15 6 0 2.464905 0.003214 0.972095 16 1 0 2.274716 -0.757603 1.728433 17 1 0 2.632564 0.955957 1.473911 18 1 0 3.368750 -0.270137 0.429610 19 8 0 1.126453 -1.217010 -0.533464 20 8 0 -1.594505 -0.654940 -0.620783 21 8 0 -1.528943 -1.808414 0.255127 22 1 0 -0.587893 -2.034480 0.184675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089911 0.000000 3 H 1.091790 1.762406 0.000000 4 H 1.089380 1.768805 1.773933 0.000000 5 C 1.523793 2.164425 2.166689 2.156955 0.000000 6 C 2.527502 2.789320 2.760340 3.476005 1.544655 7 H 3.456429 3.743589 3.780301 4.283931 2.151286 8 H 2.736295 2.550207 3.062296 3.742852 2.156674 9 C 3.093338 3.478051 2.753277 4.073202 2.562831 10 H 2.437538 3.479496 2.338657 2.677691 1.957770 11 C 4.127225 4.219891 3.649404 5.175107 3.875286 12 H 4.000953 3.816581 3.599644 5.073827 4.006651 13 H 4.992008 5.054508 4.637993 6.048500 4.487500 14 H 4.635090 4.822375 3.930181 5.612646 4.568378 15 C 2.510407 2.768825 3.463120 2.751677 1.519766 16 H 3.456596 3.781473 4.295206 3.730598 2.154866 17 H 2.795988 2.611404 3.788938 3.155531 2.160200 18 H 2.725454 3.072018 3.734596 2.515504 2.153915 19 O 2.415432 3.364960 2.711570 2.645599 1.436494 20 O 3.648752 4.330007 3.165505 4.418272 3.046805 21 O 4.457897 5.185600 4.247119 5.120145 3.410945 22 H 4.011034 4.823649 3.972913 4.533717 2.846815 6 7 8 9 10 6 C 0.000000 7 H 1.096372 0.000000 8 H 1.090626 1.751877 0.000000 9 C 1.489474 2.125531 2.108520 0.000000 10 H 2.759435 3.227789 3.694199 2.808651 0.000000 11 C 2.615360 3.160621 2.685937 1.486653 4.223264 12 H 2.827006 3.526779 2.483779 2.135827 4.702992 13 H 3.037797 3.229972 3.068310 2.141343 4.918654 14 H 3.500205 4.082152 3.683684 2.130628 4.514752 15 C 2.504423 2.635732 2.762597 3.864158 3.176693 16 H 2.750749 2.425472 3.147934 4.111010 3.510484 17 H 2.737156 2.932326 2.547323 4.172436 4.049499 18 H 3.459129 3.658319 3.747652 4.695170 3.392156 19 O 2.444444 2.717219 3.372353 2.970608 0.959751 20 O 2.442260 2.787134 3.329961 1.349521 2.364831 21 O 2.839192 2.612096 3.845570 2.325647 2.745839 22 H 2.685939 2.443686 3.765628 2.611601 2.130704 11 12 13 14 15 11 C 0.000000 12 H 1.089607 0.000000 13 H 1.097944 1.764971 0.000000 14 H 1.088960 1.773214 1.762816 0.000000 15 C 5.078380 5.090795 5.519665 5.905539 0.000000 16 H 5.350413 5.507814 5.604696 6.216851 1.089524 17 H 5.151147 4.953351 5.553265 6.063466 1.089793 18 H 5.965590 5.966009 6.495682 6.708985 1.089012 19 O 4.446777 4.865103 5.022345 4.937763 2.355229 20 O 2.408160 3.289839 2.915983 2.549937 4.410129 21 O 3.399757 4.327491 3.506779 3.704661 4.443744 22 H 3.934394 4.726067 4.164294 4.338857 3.753904 16 17 18 19 20 16 H 0.000000 17 H 1.768934 0.000000 18 H 1.766769 1.770830 0.000000 19 O 2.577933 3.319595 2.617628 0.000000 20 O 4.527718 4.985062 5.087760 2.779777 0.000000 21 O 4.212203 5.142502 5.136549 2.832448 1.449834 22 H 3.494014 4.579976 4.339115 2.030508 1.888163 21 22 21 O 0.000000 22 H 0.970383 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563543 -1.068806 1.136329 2 1 0 1.752763 -2.071110 0.752287 3 1 0 0.708244 -1.127070 1.812401 4 1 0 2.436771 -0.744163 1.700979 5 6 0 1.285576 -0.097962 -0.004785 6 6 0 0.024833 -0.518649 -0.791874 7 1 0 -0.060610 0.137232 -1.666260 8 1 0 0.175040 -1.528153 -1.176325 9 6 0 -1.247256 -0.488730 -0.017648 10 1 0 0.589159 1.157416 1.326339 11 6 0 -2.321798 -1.502103 -0.186687 12 1 0 -1.906500 -2.508035 -0.240278 13 1 0 -2.885973 -1.326652 -1.112108 14 1 0 -3.028740 -1.454685 0.640246 15 6 0 2.471855 -0.009717 -0.950640 16 1 0 2.287725 0.741879 -1.717622 17 1 0 2.646007 -0.967942 -1.439645 18 1 0 3.369920 0.271586 -0.402649 19 8 0 1.116760 1.225545 0.527517 20 8 0 -1.603955 0.659581 0.595013 21 8 0 -1.531855 1.802878 -0.293633 22 1 0 -0.591921 2.031462 -0.216707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2890657 1.1882272 0.9811267 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.5636236866 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.5490859776 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000854 0.000362 0.000899 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -462.035426990 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022056 0.000020213 0.000153674 2 1 0.000036184 0.000150040 0.000103930 3 1 -0.000139814 -0.000031294 -0.000103285 4 1 0.000167155 -0.000075856 -0.000100261 5 6 -0.000005760 -0.000573282 -0.000529452 6 6 -0.000119813 0.000166300 0.000053333 7 1 0.000126547 -0.000212539 0.000276780 8 1 -0.000040534 0.000060257 0.000099996 9 6 -0.000449785 -0.000575608 -0.000588914 10 1 -0.000181261 0.000163020 -0.000305322 11 6 0.000077330 -0.000265478 -0.000044956 12 1 0.000127928 0.000142419 0.000017875 13 1 -0.000182557 0.000060479 0.000158591 14 1 -0.000127833 -0.000015287 -0.000145201 15 6 -0.000068614 -0.000014392 -0.000181638 16 1 -0.000016848 -0.000152217 0.000154749 17 1 -0.000039194 0.000171926 0.000030147 18 1 0.000161299 -0.000064882 -0.000108553 19 8 0.001017381 0.000187784 0.000638119 20 8 -0.000575540 0.013454314 -0.009363105 21 8 -0.000561790 -0.012709175 0.010192763 22 1 0.000817575 0.000113258 -0.000409270 ------------------------------------------------------------------- Cartesian Forces: Max 0.013454314 RMS 0.002858861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015941054 RMS 0.001608182 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -6.30D-05 DEPred=-7.96D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 2.1213D-01 1.6826D-01 Trust test= 7.91D-01 RLast= 5.61D-02 DXMaxT set to 1.68D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00314 0.00359 0.00393 0.00821 0.00849 Eigenvalues --- 0.01079 0.01248 0.01882 0.04031 0.04416 Eigenvalues --- 0.05358 0.05492 0.05565 0.05598 0.05615 Eigenvalues --- 0.05676 0.06073 0.07244 0.07319 0.08456 Eigenvalues --- 0.09780 0.13790 0.15618 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16045 0.16307 0.17323 0.19306 Eigenvalues --- 0.22823 0.24582 0.25336 0.26890 0.29270 Eigenvalues --- 0.30450 0.32004 0.32881 0.33264 0.33277 Eigenvalues --- 0.33830 0.33989 0.34078 0.34108 0.34127 Eigenvalues --- 0.34174 0.34180 0.34194 0.34228 0.35856 Eigenvalues --- 0.38391 0.48819 0.52903 0.544031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.81243520D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82379 0.17621 Iteration 1 RMS(Cart)= 0.02420686 RMS(Int)= 0.00017131 Iteration 2 RMS(Cart)= 0.00026875 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00018 -0.00021 0.00080 0.00060 2.06023 R2 2.06318 0.00017 -0.00021 0.00082 0.00061 2.06379 R3 2.05863 0.00021 -0.00023 0.00099 0.00076 2.05939 R4 2.87955 0.00001 -0.00124 0.00430 0.00306 2.88262 R5 2.91897 0.00093 -0.00100 0.00583 0.00483 2.92381 R6 2.87194 -0.00003 -0.00104 0.00345 0.00240 2.87435 R7 2.71458 -0.00054 -0.00001 -0.00221 -0.00221 2.71236 R8 2.07184 0.00034 -0.00016 0.00101 0.00085 2.07269 R9 2.06098 0.00009 -0.00019 0.00054 0.00035 2.06134 R10 2.81470 0.00084 -0.00045 0.00315 0.00270 2.81740 R11 2.80937 0.00002 -0.00077 0.00252 0.00175 2.81112 R12 2.55023 -0.00084 0.00023 -0.00277 -0.00254 2.54768 R13 1.81367 0.00037 -0.00034 0.00110 0.00076 1.81442 R14 2.05906 0.00018 -0.00022 0.00087 0.00065 2.05971 R15 2.07481 0.00022 -0.00028 0.00112 0.00084 2.07565 R16 2.05784 0.00019 -0.00024 0.00097 0.00073 2.05856 R17 2.05890 0.00022 -0.00023 0.00101 0.00078 2.05968 R18 2.05941 0.00016 -0.00020 0.00072 0.00052 2.05993 R19 2.05793 0.00020 -0.00024 0.00101 0.00077 2.05870 R20 2.73979 0.01594 0.00000 0.00000 0.00000 2.73979 R21 1.83376 0.00079 0.00005 0.00016 0.00020 1.83396 A1 1.88086 0.00005 0.00026 -0.00066 -0.00040 1.88046 A2 1.89392 0.00003 0.00027 -0.00081 -0.00054 1.89338 A3 1.93233 -0.00004 -0.00032 0.00095 0.00064 1.93297 A4 1.89958 0.00002 0.00026 -0.00088 -0.00062 1.89896 A5 1.93352 -0.00003 -0.00025 0.00066 0.00041 1.93393 A6 1.92251 -0.00001 -0.00020 0.00065 0.00045 1.92297 A7 1.93580 -0.00020 -0.00028 0.00029 0.00000 1.93580 A8 1.93979 0.00010 0.00023 -0.00224 -0.00201 1.93778 A9 1.90811 -0.00001 -0.00027 0.00153 0.00125 1.90936 A10 1.91323 -0.00006 0.00001 -0.00117 -0.00116 1.91207 A11 1.92179 0.00046 0.00085 0.00126 0.00211 1.92390 A12 1.84300 -0.00029 -0.00053 0.00037 -0.00016 1.84285 A13 1.88290 -0.00030 0.00055 -0.00101 -0.00045 1.88245 A14 1.89579 -0.00046 -0.00099 0.00013 -0.00086 1.89493 A15 2.01168 0.00122 0.00048 0.00269 0.00317 2.01485 A16 1.85806 0.00013 0.00017 -0.00184 -0.00167 1.85639 A17 1.91344 -0.00016 0.00068 -0.00027 0.00041 1.91385 A18 1.89594 -0.00050 -0.00092 -0.00006 -0.00098 1.89496 A19 2.14660 -0.00028 -0.00051 0.00060 0.00009 2.14669 A20 2.07010 0.00088 0.00027 0.00209 0.00236 2.07245 A21 2.02705 -0.00061 -0.00081 0.00100 0.00019 2.02724 A22 1.93843 -0.00013 -0.00016 -0.00023 -0.00039 1.93804 A23 1.93726 0.00020 -0.00003 0.00099 0.00097 1.93823 A24 1.93179 -0.00001 -0.00035 0.00132 0.00097 1.93276 A25 1.87751 -0.00004 0.00022 -0.00090 -0.00069 1.87682 A26 1.90179 0.00004 0.00018 -0.00065 -0.00047 1.90132 A27 1.87498 -0.00006 0.00017 -0.00063 -0.00046 1.87452 A28 1.92438 0.00005 -0.00011 0.00062 0.00050 1.92488 A29 1.93152 -0.00012 -0.00031 0.00051 0.00020 1.93172 A30 1.92359 0.00000 -0.00024 0.00088 0.00065 1.92424 A31 1.89409 0.00004 0.00018 -0.00048 -0.00029 1.89379 A32 1.89168 -0.00001 0.00028 -0.00096 -0.00069 1.89100 A33 1.89772 0.00005 0.00022 -0.00065 -0.00042 1.89730 A34 1.88349 -0.00024 -0.00153 0.00499 0.00346 1.88695 A35 1.96015 -0.00013 -0.00097 0.00393 0.00296 1.96311 A36 1.75721 -0.00084 -0.00087 0.00026 -0.00060 1.75661 D1 1.07643 -0.00019 0.00053 -0.00569 -0.00516 1.07127 D2 -1.05671 -0.00005 0.00056 -0.00284 -0.00229 -1.05900 D3 -3.08433 0.00025 0.00123 -0.00292 -0.00169 -3.08602 D4 -1.00924 -0.00020 0.00057 -0.00591 -0.00534 -1.01459 D5 3.14080 -0.00006 0.00059 -0.00306 -0.00247 3.13833 D6 1.11319 0.00024 0.00127 -0.00314 -0.00187 1.11132 D7 -3.11192 -0.00020 0.00054 -0.00567 -0.00513 -3.11705 D8 1.03812 -0.00005 0.00056 -0.00281 -0.00226 1.03587 D9 -0.98949 0.00025 0.00123 -0.00289 -0.00166 -0.99115 D10 -3.02534 0.00020 -0.00005 -0.01933 -0.01939 -3.04473 D11 -1.01793 -0.00004 -0.00008 -0.02194 -0.02202 -1.03995 D12 1.11351 -0.00020 -0.00171 -0.02006 -0.02176 1.09174 D13 -0.87681 0.00016 0.00006 -0.02277 -0.02272 -0.89953 D14 1.13061 -0.00008 0.00003 -0.02539 -0.02536 1.10525 D15 -3.02115 -0.00024 -0.00160 -0.02350 -0.02509 -3.04624 D16 1.14345 0.00004 -0.00009 -0.02228 -0.02237 1.12108 D17 -3.13232 -0.00021 -0.00012 -0.02489 -0.02501 3.12586 D18 -1.00088 -0.00037 -0.00174 -0.02301 -0.02475 -1.02563 D19 -3.06799 -0.00004 0.00066 -0.00397 -0.00331 -3.07130 D20 1.11946 -0.00004 0.00070 -0.00411 -0.00341 1.11605 D21 -0.98031 -0.00002 0.00078 -0.00421 -0.00344 -0.98374 D22 1.06902 0.00018 0.00085 -0.00201 -0.00116 1.06785 D23 -1.02672 0.00019 0.00090 -0.00215 -0.00125 -1.02797 D24 -3.12649 0.00020 0.00097 -0.00225 -0.00128 -3.12777 D25 -1.00070 -0.00017 0.00014 -0.00310 -0.00297 -1.00367 D26 -3.09644 -0.00017 0.00019 -0.00324 -0.00306 -3.09950 D27 1.08698 -0.00015 0.00026 -0.00335 -0.00309 1.08389 D28 -0.72838 -0.00002 -0.00135 0.00708 0.00573 -0.72265 D29 1.40249 0.00003 -0.00133 0.00924 0.00791 1.41040 D30 -2.81669 0.00004 -0.00118 0.00871 0.00753 -2.80916 D31 -2.48572 0.00028 -0.00021 0.02663 0.02642 -2.45930 D32 0.96566 0.00043 0.00379 0.01235 0.01613 0.98179 D33 1.66947 -0.00007 -0.00182 0.02624 0.02443 1.69390 D34 -1.16233 0.00008 0.00218 0.01196 0.01413 -1.14820 D35 -0.35437 0.00014 -0.00187 0.02862 0.02675 -0.32762 D36 3.09701 0.00029 0.00213 0.01434 0.01646 3.11347 D37 0.76372 -0.00003 0.00203 -0.00779 -0.00575 0.75797 D38 -1.32418 -0.00004 0.00188 -0.00716 -0.00527 -1.32945 D39 2.87862 -0.00008 0.00191 -0.00787 -0.00595 2.87267 D40 -2.68061 0.00007 -0.00169 0.00635 0.00465 -2.67596 D41 1.51467 0.00006 -0.00184 0.00698 0.00514 1.51981 D42 -0.56571 0.00002 -0.00181 0.00627 0.00446 -0.56125 D43 0.86475 0.00017 -0.00209 0.01796 0.01588 0.88063 D44 -1.98800 0.00027 0.00160 0.00474 0.00633 -1.98167 D45 -1.47170 -0.00015 -0.00032 -0.02882 -0.02914 -1.50083 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.099466 0.001800 NO RMS Displacement 0.024220 0.001200 NO Predicted change in Energy=-3.725757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565466 1.085326 -1.112449 2 1 0 1.732246 2.087621 -0.717249 3 1 0 0.716394 1.134726 -1.797537 4 1 0 2.450654 0.782648 -1.671421 5 6 0 1.293283 0.097253 0.017381 6 6 0 0.018819 0.491703 0.800972 7 1 0 -0.073757 -0.188137 1.656697 8 1 0 0.161281 1.490401 1.215916 9 6 0 -1.246667 0.481014 0.012797 10 1 0 0.635200 -1.159332 -1.334252 11 6 0 -2.312301 1.505803 0.177483 12 1 0 -1.885594 2.506292 0.247734 13 1 0 -2.892227 1.328339 1.093262 14 1 0 -3.008495 1.476374 -0.659847 15 6 0 2.474806 0.021082 0.972241 16 1 0 2.297341 -0.738771 1.733221 17 1 0 2.630489 0.978712 1.469194 18 1 0 3.381888 -0.242468 0.429489 19 8 0 1.152120 -1.223041 -0.527637 20 8 0 -1.605866 -0.653143 -0.621429 21 8 0 -1.572515 -1.810546 0.251110 22 1 0 -0.640528 -2.068956 0.170627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090226 0.000000 3 H 1.092113 1.762665 0.000000 4 H 1.089780 1.769042 1.774126 0.000000 5 C 1.525415 2.166549 2.168658 2.159010 0.000000 6 C 2.530946 2.790660 2.766286 3.480115 1.547212 7 H 3.460771 3.751846 3.782332 4.288525 2.153510 8 H 2.749019 2.561588 3.084729 3.752180 2.158420 9 C 3.088603 3.462380 2.749228 4.074034 2.568782 10 H 2.439894 3.482371 2.341778 2.679709 1.959334 11 C 4.108261 4.182992 3.634748 5.160150 3.874260 12 H 3.972287 3.767658 3.582550 5.045508 3.995221 13 H 4.979483 5.023963 4.627780 6.040499 4.493505 14 H 4.612905 4.780329 3.909713 5.595252 4.567922 15 C 2.511065 2.770624 3.464663 2.751275 1.521038 16 H 3.458440 3.783203 4.298329 3.732265 2.156658 17 H 2.794731 2.610949 3.789410 3.151863 2.161677 18 H 2.727636 3.076628 3.736464 2.516322 2.155809 19 O 2.416903 3.366450 2.713221 2.649004 1.435322 20 O 3.649757 4.320181 3.157941 4.429372 3.062064 21 O 4.482444 5.201430 4.255665 5.158165 3.450671 22 H 4.057363 4.867804 3.997309 4.591317 2.907846 6 7 8 9 10 6 C 0.000000 7 H 1.096822 0.000000 8 H 1.090812 1.751291 0.000000 9 C 1.490903 2.127414 2.109188 0.000000 10 H 2.768578 3.223603 3.707969 2.836670 0.000000 11 C 2.617492 3.173104 2.682758 1.487579 4.251594 12 H 2.826912 3.539474 2.481755 2.136627 4.721639 13 H 3.042956 3.249759 3.060264 2.143183 4.952178 14 H 3.502599 4.092635 3.683227 2.132423 4.547338 15 C 2.506529 2.647155 2.751486 3.870586 3.177646 16 H 2.752238 2.435397 3.130426 4.124043 3.514110 17 H 2.739437 2.951210 2.534357 4.171466 4.051137 18 H 3.462259 3.667489 3.740803 4.703252 3.390533 19 O 2.447431 2.710187 3.374093 2.991663 0.960152 20 O 2.444075 2.784501 3.330679 1.348176 2.405560 21 O 2.852200 2.618046 3.851383 2.326847 2.794899 22 H 2.718280 2.463151 3.795332 2.625769 2.172455 11 12 13 14 15 11 C 0.000000 12 H 1.089950 0.000000 13 H 1.098389 1.765163 0.000000 14 H 1.089345 1.773511 1.763186 0.000000 15 C 5.074686 5.070924 5.525270 5.903235 0.000000 16 H 5.357914 5.498550 5.622642 6.227803 1.089936 17 H 5.135905 4.921429 5.546526 6.048026 1.090071 18 H 5.961858 5.944332 6.501734 6.706568 1.089419 19 O 4.466094 4.872046 5.049118 4.961354 2.355202 20 O 2.407979 3.288727 2.919103 2.550233 4.432409 21 O 3.398659 4.328178 3.507629 3.700774 4.500634 22 H 3.946363 4.742260 4.178877 4.343538 3.836164 16 17 18 19 20 16 H 0.000000 17 H 1.769306 0.000000 18 H 1.766996 1.771120 0.000000 19 O 2.580219 3.319733 2.617151 0.000000 20 O 4.559247 4.998035 5.113782 2.817812 0.000000 21 O 4.280320 5.189309 5.199692 2.894001 1.449834 22 H 3.583597 4.655545 4.425257 2.101602 1.887791 21 22 21 O 0.000000 22 H 0.970491 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561692 -1.057382 1.141521 2 1 0 1.740894 -2.063462 0.761673 3 1 0 0.705823 -1.104680 1.818249 4 1 0 2.438373 -0.739837 1.705627 5 6 0 1.293415 -0.086873 -0.004355 6 6 0 0.030634 -0.502449 -0.795900 7 1 0 -0.058431 0.165046 -1.661657 8 1 0 0.185700 -1.505400 -1.195793 9 6 0 -1.243200 -0.491764 -0.021288 10 1 0 0.610703 1.182193 1.323186 11 6 0 -2.298565 -1.527547 -0.183308 12 1 0 -1.862926 -2.525285 -0.235546 13 1 0 -2.870167 -1.367246 -1.107447 14 1 0 -3.003834 -1.492704 0.646183 15 6 0 2.484351 -0.013648 -0.947682 16 1 0 2.308741 0.734412 -1.720682 17 1 0 2.653170 -0.976527 -1.429988 18 1 0 3.383417 0.264739 -0.399034 19 8 0 1.135621 1.239390 0.521263 20 8 0 -1.618427 0.647760 0.593747 21 8 0 -1.585323 1.793586 -0.293950 22 1 0 -0.656399 2.060837 -0.207173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2826857 1.1784103 0.9734860 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.3484479715 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 511.3338876975 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001012 0.000201 -0.003831 Ang= 0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -462.035399807 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215670 -0.000236336 0.000410824 2 1 -0.000025451 -0.000051061 0.000113603 3 1 -0.000012310 -0.000086952 0.000072330 4 1 -0.000020888 -0.000093138 0.000106127 5 6 -0.000188304 0.000244357 -0.000439395 6 6 0.000043661 -0.000161007 -0.000255385 7 1 0.000235610 -0.000185557 -0.000182018 8 1 -0.000021476 0.000027219 -0.000105441 9 6 0.000058960 -0.000331781 0.000106796 10 1 0.000056830 0.000477441 0.000252198 11 6 0.000170895 -0.000238474 0.000022579 12 1 0.000066444 -0.000057140 0.000006676 13 1 0.000048322 0.000028736 -0.000072435 14 1 0.000106490 -0.000111132 0.000000804 15 6 -0.000360744 -0.000107377 -0.000109204 16 1 -0.000046729 0.000013328 -0.000051321 17 1 -0.000085032 0.000021325 -0.000079712 18 1 -0.000148377 -0.000007367 -0.000095425 19 8 -0.000589585 -0.000163922 0.000336241 20 8 -0.000241013 0.014086529 -0.010584295 21 8 0.001174039 -0.013393196 0.010325138 22 1 -0.000005670 0.000325506 0.000221315 ------------------------------------------------------------------- Cartesian Forces: Max 0.014086529 RMS 0.003015390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016805232 RMS 0.001746880 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= 2.72D-05 DEPred=-3.73D-05 R=-7.30D-01 Trust test=-7.30D-01 RLast= 9.67D-02 DXMaxT set to 8.41D-02 ITU= -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00312 0.00369 0.00486 0.00820 0.00857 Eigenvalues --- 0.01026 0.01273 0.02105 0.03934 0.04450 Eigenvalues --- 0.05459 0.05509 0.05563 0.05595 0.05611 Eigenvalues --- 0.05670 0.06134 0.07248 0.07302 0.08709 Eigenvalues --- 0.09832 0.13899 0.15662 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16257 0.16525 0.17105 0.18930 Eigenvalues --- 0.23243 0.23948 0.24971 0.28671 0.29384 Eigenvalues --- 0.30837 0.32431 0.32866 0.33268 0.33543 Eigenvalues --- 0.33981 0.34069 0.34106 0.34124 0.34156 Eigenvalues --- 0.34172 0.34191 0.34221 0.34640 0.37208 Eigenvalues --- 0.43252 0.50564 0.52670 0.532451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.51382097D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35682 0.57200 0.07119 Iteration 1 RMS(Cart)= 0.01491072 RMS(Int)= 0.00007586 Iteration 2 RMS(Cart)= 0.00011018 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 -0.00001 -0.00047 0.00044 -0.00002 2.06020 R2 2.06379 -0.00004 -0.00048 0.00040 -0.00008 2.06372 R3 2.05939 -0.00004 -0.00058 0.00050 -0.00008 2.05931 R4 2.88262 -0.00087 -0.00247 0.00025 -0.00222 2.88040 R5 2.92381 -0.00161 -0.00351 0.00095 -0.00256 2.92125 R6 2.87435 -0.00071 -0.00197 0.00018 -0.00179 2.87255 R7 2.71236 -0.00046 0.00142 -0.00152 -0.00010 2.71227 R8 2.07269 -0.00005 -0.00061 0.00068 0.00007 2.07277 R9 2.06134 -0.00002 -0.00030 0.00024 -0.00006 2.06127 R10 2.81740 -0.00119 -0.00192 0.00071 -0.00120 2.81619 R11 2.81112 -0.00054 -0.00144 0.00021 -0.00123 2.80989 R12 2.54768 -0.00109 0.00173 -0.00195 -0.00022 2.54746 R13 1.81442 -0.00021 -0.00063 0.00055 -0.00008 1.81435 R14 2.05971 -0.00002 -0.00051 0.00046 -0.00005 2.05966 R15 2.07565 -0.00009 -0.00065 0.00051 -0.00014 2.07552 R16 2.05856 -0.00007 -0.00057 0.00045 -0.00011 2.05845 R17 2.05968 -0.00004 -0.00059 0.00053 -0.00006 2.05962 R18 2.05993 -0.00003 -0.00042 0.00037 -0.00005 2.05988 R19 2.05870 -0.00007 -0.00059 0.00047 -0.00012 2.05858 R20 2.73979 0.01681 0.00000 0.00000 0.00000 2.73979 R21 1.83396 -0.00011 -0.00011 0.00080 0.00069 1.83465 A1 1.88046 0.00012 0.00036 0.00025 0.00061 1.88108 A2 1.89338 0.00014 0.00045 0.00010 0.00055 1.89393 A3 1.93297 -0.00013 -0.00054 -0.00012 -0.00066 1.93231 A4 1.89896 0.00012 0.00051 0.00000 0.00051 1.89947 A5 1.93393 -0.00009 -0.00037 -0.00004 -0.00041 1.93352 A6 1.92297 -0.00015 -0.00037 -0.00018 -0.00055 1.92242 A7 1.93580 0.00008 -0.00011 0.00002 -0.00010 1.93571 A8 1.93778 -0.00010 0.00138 -0.00057 0.00082 1.93860 A9 1.90936 0.00020 -0.00092 0.00101 0.00010 1.90946 A10 1.91207 0.00018 0.00075 -0.00030 0.00045 1.91252 A11 1.92390 -0.00053 -0.00101 0.00009 -0.00093 1.92297 A12 1.84285 0.00017 -0.00011 -0.00025 -0.00037 1.84248 A13 1.88245 0.00002 0.00052 -0.00187 -0.00135 1.88110 A14 1.89493 0.00086 0.00015 0.00100 0.00116 1.89609 A15 2.01485 -0.00192 -0.00185 -0.00027 -0.00212 2.01274 A16 1.85639 -0.00012 0.00114 -0.00006 0.00109 1.85748 A17 1.91385 0.00065 0.00001 0.00062 0.00063 1.91447 A18 1.89496 0.00064 0.00026 0.00059 0.00085 1.89582 A19 2.14669 0.00094 -0.00026 0.00091 0.00066 2.14735 A20 2.07245 -0.00204 -0.00141 -0.00081 -0.00220 2.07025 A21 2.02724 0.00111 -0.00045 0.00077 0.00034 2.02758 A22 1.93804 -0.00009 0.00018 -0.00063 -0.00045 1.93759 A23 1.93823 0.00007 -0.00063 0.00107 0.00044 1.93866 A24 1.93276 -0.00018 -0.00077 -0.00008 -0.00085 1.93191 A25 1.87682 0.00003 0.00053 -0.00025 0.00028 1.87710 A26 1.90132 0.00012 0.00038 0.00000 0.00038 1.90170 A27 1.87452 0.00006 0.00037 -0.00011 0.00026 1.87477 A28 1.92488 -0.00002 -0.00037 0.00034 -0.00003 1.92485 A29 1.93172 -0.00011 -0.00026 -0.00040 -0.00065 1.93107 A30 1.92424 -0.00020 -0.00051 -0.00021 -0.00072 1.92352 A31 1.89379 0.00009 0.00026 0.00020 0.00046 1.89426 A32 1.89100 0.00011 0.00055 -0.00009 0.00047 1.89146 A33 1.89730 0.00015 0.00036 0.00017 0.00053 1.89783 A34 1.88695 -0.00091 -0.00284 -0.00106 -0.00390 1.88305 A35 1.96311 -0.00223 -0.00229 -0.00137 -0.00366 1.95945 A36 1.75661 -0.00020 0.00004 -0.00210 -0.00206 1.75455 D1 1.07127 0.00023 0.00353 -0.00277 0.00076 1.07203 D2 -1.05900 0.00002 0.00170 -0.00201 -0.00031 -1.05931 D3 -3.08602 -0.00025 0.00158 -0.00198 -0.00040 -3.08641 D4 -1.01459 0.00022 0.00367 -0.00298 0.00069 -1.01390 D5 3.13833 0.00001 0.00183 -0.00222 -0.00039 3.13794 D6 1.11132 -0.00026 0.00171 -0.00219 -0.00047 1.11085 D7 -3.11705 0.00023 0.00352 -0.00284 0.00067 -3.11638 D8 1.03587 0.00001 0.00168 -0.00208 -0.00040 1.03547 D9 -0.99115 -0.00026 0.00156 -0.00205 -0.00049 -0.99163 D10 -3.04473 -0.00021 0.01245 -0.00129 0.01115 -3.03357 D11 -1.03995 0.00010 0.01413 -0.00182 0.01231 -1.02764 D12 1.09174 0.00027 0.01331 -0.00046 0.01285 1.10459 D13 -0.89953 -0.00016 0.01463 -0.00220 0.01243 -0.88709 D14 1.10525 0.00015 0.01632 -0.00273 0.01359 1.11884 D15 -3.04624 0.00031 0.01550 -0.00137 0.01413 -3.03211 D16 1.12108 -0.00015 0.01435 -0.00264 0.01172 1.13280 D17 3.12586 0.00015 0.01604 -0.00316 0.01288 3.13873 D18 -1.02563 0.00032 0.01521 -0.00180 0.01341 -1.01222 D19 -3.07130 -0.00004 0.00240 -0.00250 -0.00011 -3.07141 D20 1.11605 -0.00007 0.00247 -0.00272 -0.00024 1.11581 D21 -0.98374 -0.00005 0.00252 -0.00253 -0.00001 -0.98375 D22 1.06785 -0.00019 0.00109 -0.00194 -0.00085 1.06701 D23 -1.02797 -0.00022 0.00117 -0.00215 -0.00098 -1.02896 D24 -3.12777 -0.00020 0.00122 -0.00196 -0.00075 -3.12852 D25 -1.00367 0.00025 0.00196 -0.00174 0.00022 -1.00345 D26 -3.09950 0.00022 0.00204 -0.00196 0.00009 -3.09941 D27 1.08389 0.00024 0.00209 -0.00177 0.00032 1.08421 D28 -0.72265 0.00005 -0.00423 0.00376 -0.00046 -0.72312 D29 1.41040 -0.00007 -0.00562 0.00451 -0.00112 1.40928 D30 -2.80916 -0.00003 -0.00532 0.00405 -0.00127 -2.81043 D31 -2.45930 -0.00052 -0.01708 0.00403 -0.01305 -2.47235 D32 0.98179 -0.00073 -0.00884 0.00048 -0.00837 0.97342 D33 1.69390 0.00033 -0.01645 0.00622 -0.01023 1.68367 D34 -1.14820 0.00012 -0.00821 0.00266 -0.00555 -1.15375 D35 -0.32762 -0.00024 -0.01796 0.00561 -0.01235 -0.33997 D36 3.11347 -0.00045 -0.00973 0.00206 -0.00767 3.10580 D37 0.75797 0.00017 0.00452 -0.00158 0.00294 0.76091 D38 -1.32945 0.00014 0.00415 -0.00155 0.00260 -1.32685 D39 2.87267 0.00014 0.00460 -0.00205 0.00255 2.87522 D40 -2.67596 -0.00012 -0.00368 0.00164 -0.00204 -2.67800 D41 1.51981 -0.00015 -0.00405 0.00166 -0.00238 1.51742 D42 -0.56125 -0.00016 -0.00360 0.00116 -0.00244 -0.56369 D43 0.88063 -0.00058 -0.01106 -0.00204 -0.01309 0.86754 D44 -1.98167 -0.00080 -0.00343 -0.00540 -0.00882 -1.99050 D45 -1.50083 0.00065 0.01861 -0.00064 0.01797 -1.48286 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.069718 0.001800 NO RMS Displacement 0.014910 0.001200 NO Predicted change in Energy=-4.572176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569611 1.085082 -1.110952 2 1 0 1.744426 2.085032 -0.713328 3 1 0 0.721114 1.142318 -1.796080 4 1 0 2.452578 0.775600 -1.669630 5 6 0 1.288974 0.098158 0.016229 6 6 0 0.017971 0.501001 0.798496 7 1 0 -0.073178 -0.172767 1.659211 8 1 0 0.161735 1.502949 1.204982 9 6 0 -1.247234 0.483873 0.011186 10 1 0 0.619761 -1.146774 -1.336828 11 6 0 -2.319138 1.500924 0.177297 12 1 0 -1.898797 2.504191 0.245903 13 1 0 -2.896370 1.320291 1.094071 14 1 0 -3.016102 1.465650 -0.659088 15 6 0 2.468235 0.009476 0.971296 16 1 0 2.283252 -0.750227 1.730585 17 1 0 2.631688 0.964971 1.469803 18 1 0 3.372902 -0.261098 0.428101 19 8 0 1.136557 -1.219919 -0.530983 20 8 0 -1.600039 -0.654274 -0.619219 21 8 0 -1.542276 -1.808108 0.256765 22 1 0 -0.603635 -2.043450 0.178485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090213 0.000000 3 H 1.092073 1.763017 0.000000 4 H 1.089739 1.769352 1.774384 0.000000 5 C 1.524242 2.165031 2.167302 2.157550 0.000000 6 C 2.528780 2.788443 2.763606 3.477695 1.545856 7 H 3.457563 3.745702 3.781452 4.284860 2.151336 8 H 2.742313 2.554144 3.073977 3.747052 2.158064 9 C 3.091158 3.469677 2.752118 4.074169 2.565375 10 H 2.436066 3.478246 2.336905 2.676845 1.956647 11 C 4.117630 4.200827 3.642245 5.167834 3.874553 12 H 3.985571 3.790633 3.590032 5.058830 4.000453 13 H 4.986224 5.038701 4.633663 6.045327 4.491375 14 H 4.623610 4.800959 3.919704 5.603911 4.567249 15 C 2.510022 2.769439 3.463254 2.749851 1.520090 16 H 3.457163 3.781764 4.296436 3.730721 2.155774 17 H 2.793337 2.609183 3.787840 3.150235 2.160352 18 H 2.726306 3.075569 3.734774 2.514402 2.154405 19 O 2.415974 3.365331 2.711683 2.647739 1.435270 20 O 3.648814 4.324130 3.162356 4.423981 3.052268 21 O 4.463748 5.186525 4.247602 5.132778 3.421650 22 H 4.021612 4.832504 3.975297 4.550056 2.862653 6 7 8 9 10 6 C 0.000000 7 H 1.096860 0.000000 8 H 1.090779 1.752007 0.000000 9 C 1.490265 2.127338 2.109231 0.000000 10 H 2.763499 3.225695 3.700219 2.821671 0.000000 11 C 2.616832 3.168855 2.685306 1.486931 4.235565 12 H 2.827035 3.535028 2.483568 2.135722 4.709323 13 H 3.041707 3.243303 3.065562 2.142868 4.935470 14 H 3.501527 4.088975 3.684399 2.131208 4.528089 15 C 2.505046 2.639171 2.757719 3.866726 3.175092 16 H 2.750611 2.427204 3.139092 4.116268 3.511905 17 H 2.738145 2.940514 2.541696 4.171936 4.047776 18 H 3.460282 3.660452 3.745264 4.698346 3.388095 19 O 2.445468 2.712368 3.373109 2.979817 0.960112 20 O 2.441829 2.784672 3.329439 1.348059 2.384331 21 O 2.838984 2.607575 3.842639 2.323906 2.766100 22 H 2.691661 2.444052 3.770468 2.613345 2.144039 11 12 13 14 15 11 C 0.000000 12 H 1.089926 0.000000 13 H 1.098316 1.765264 0.000000 14 H 1.089286 1.773682 1.763245 0.000000 15 C 5.076790 5.081414 5.523794 5.903943 0.000000 16 H 5.353726 5.503186 5.614328 6.221238 1.089903 17 H 5.144754 4.938868 5.552193 6.056433 1.090044 18 H 5.963803 5.955739 6.499852 6.706937 1.089354 19 O 4.454938 4.866818 5.035669 4.947046 2.354065 20 O 2.407575 3.288403 2.918003 2.549686 4.418275 21 O 3.399930 4.327025 3.510204 3.705191 4.460759 22 H 3.937707 4.728956 4.172491 4.339966 3.778815 16 17 18 19 20 16 H 0.000000 17 H 1.769553 0.000000 18 H 1.767215 1.771380 0.000000 19 O 2.578800 3.318479 2.615420 0.000000 20 O 4.539904 4.989336 5.097216 2.795835 0.000000 21 O 4.233902 5.155910 5.155733 2.853535 1.449834 22 H 3.523572 4.602761 4.364853 2.051784 1.886521 21 22 21 O 0.000000 22 H 0.970856 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560129 -1.068048 1.136358 2 1 0 1.741867 -2.071726 0.751434 3 1 0 0.705079 -1.120449 1.813681 4 1 0 2.436598 -0.749747 1.700288 5 6 0 1.287682 -0.094352 -0.004256 6 6 0 0.025687 -0.509654 -0.794551 7 1 0 -0.058975 0.154402 -1.663438 8 1 0 0.176470 -1.515522 -1.188622 9 6 0 -1.247282 -0.487878 -0.019975 10 1 0 0.601395 1.163173 1.328451 11 6 0 -2.314433 -1.510009 -0.185504 12 1 0 -1.890423 -2.512652 -0.238993 13 1 0 -2.883116 -1.341181 -1.109839 14 1 0 -3.019731 -1.467785 0.643540 15 6 0 2.476052 -0.012422 -0.948575 16 1 0 2.296301 0.738378 -1.717910 17 1 0 2.647292 -0.972782 -1.434970 18 1 0 3.374490 0.266873 -0.399487 19 8 0 1.125907 1.229133 0.526983 20 8 0 -1.609716 0.655973 0.594442 21 8 0 -1.546766 1.800361 -0.293495 22 1 0 -0.609655 2.039461 -0.208553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2874508 1.1852823 0.9787708 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2081400309 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.1935906109 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001174 -0.000074 0.002983 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -462.035446361 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036323 -0.000082329 0.000097383 2 1 -0.000015070 -0.000046845 0.000022673 3 1 -0.000009586 -0.000009810 0.000014861 4 1 -0.000009821 -0.000006390 0.000006465 5 6 0.000064142 0.000183491 -0.000051161 6 6 -0.000076653 -0.000029497 0.000092130 7 1 0.000043218 0.000003797 -0.000052450 8 1 0.000003529 -0.000012321 -0.000043797 9 6 0.000086602 0.000043565 -0.000004954 10 1 0.000017290 0.000042810 0.000015548 11 6 0.000063335 -0.000094852 0.000002389 12 1 0.000011473 -0.000014158 -0.000002943 13 1 -0.000000414 0.000024915 -0.000028372 14 1 0.000025140 -0.000021712 -0.000000058 15 6 -0.000035375 0.000026286 0.000003156 16 1 -0.000000897 0.000020191 -0.000020689 17 1 -0.000012321 -0.000002770 -0.000003956 18 1 -0.000040011 0.000001788 -0.000017434 19 8 0.000014069 -0.000096889 -0.000060185 20 8 -0.000736483 0.013226204 -0.009968295 21 8 0.000599408 -0.013185556 0.009956799 22 1 0.000044748 0.000030081 0.000042890 ------------------------------------------------------------------- Cartesian Forces: Max 0.013226204 RMS 0.002882370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016536756 RMS 0.001637956 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -4.66D-05 DEPred=-4.57D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 1.4149D-01 1.5707D-01 Trust test= 1.02D+00 RLast= 5.24D-02 DXMaxT set to 1.41D-01 ITU= 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00311 0.00365 0.00469 0.00821 0.00867 Eigenvalues --- 0.01053 0.01320 0.02193 0.04073 0.04450 Eigenvalues --- 0.05471 0.05531 0.05579 0.05609 0.05617 Eigenvalues --- 0.05674 0.06158 0.07248 0.07305 0.09083 Eigenvalues --- 0.09780 0.14026 0.15819 0.15955 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16043 0.16290 0.16554 0.17375 0.19545 Eigenvalues --- 0.23232 0.24876 0.25880 0.29204 0.29786 Eigenvalues --- 0.31434 0.32770 0.33065 0.33332 0.33709 Eigenvalues --- 0.33980 0.34061 0.34101 0.34127 0.34165 Eigenvalues --- 0.34178 0.34194 0.34224 0.35452 0.36706 Eigenvalues --- 0.43013 0.49935 0.51432 0.529011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.11674124D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96636 0.00888 -0.01368 0.03844 Iteration 1 RMS(Cart)= 0.00270962 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06020 -0.00004 -0.00006 -0.00003 -0.00008 2.06012 R2 2.06372 0.00000 -0.00006 0.00007 0.00002 2.06373 R3 2.05931 -0.00001 -0.00007 0.00007 0.00000 2.05931 R4 2.88040 -0.00021 -0.00027 -0.00034 -0.00061 2.87979 R5 2.92125 -0.00006 -0.00025 -0.00003 -0.00028 2.92096 R6 2.87255 -0.00010 -0.00023 -0.00001 -0.00023 2.87232 R7 2.71227 0.00006 0.00006 -0.00010 -0.00004 2.71222 R8 2.07277 -0.00005 -0.00006 -0.00004 -0.00010 2.07266 R9 2.06127 -0.00003 -0.00005 -0.00003 -0.00008 2.06120 R10 2.81619 -0.00008 -0.00012 -0.00011 -0.00024 2.81596 R11 2.80989 -0.00015 -0.00017 -0.00022 -0.00039 2.80951 R12 2.54746 -0.00005 0.00012 -0.00039 -0.00027 2.54719 R13 1.81435 -0.00002 -0.00009 0.00008 -0.00001 1.81434 R14 2.05966 -0.00001 -0.00006 0.00007 0.00001 2.05967 R15 2.07552 -0.00003 -0.00008 0.00003 -0.00005 2.07547 R16 2.05845 -0.00002 -0.00007 0.00005 -0.00002 2.05843 R17 2.05962 -0.00003 -0.00007 0.00002 -0.00004 2.05957 R18 2.05988 -0.00001 -0.00005 0.00005 0.00000 2.05988 R19 2.05858 -0.00002 -0.00007 0.00002 -0.00004 2.05854 R20 2.73979 0.01654 0.00000 0.00000 0.00000 2.73979 R21 1.83465 0.00003 -0.00002 0.00011 0.00009 1.83474 A1 1.88108 0.00003 0.00005 0.00005 0.00010 1.88118 A2 1.89393 0.00003 0.00005 0.00012 0.00018 1.89411 A3 1.93231 -0.00005 -0.00006 -0.00027 -0.00033 1.93197 A4 1.89947 0.00001 0.00006 0.00006 0.00012 1.89959 A5 1.93352 -0.00002 -0.00005 -0.00006 -0.00011 1.93341 A6 1.92242 0.00000 -0.00004 0.00010 0.00007 1.92248 A7 1.93571 -0.00004 -0.00006 -0.00029 -0.00034 1.93536 A8 1.93860 0.00002 0.00007 -0.00005 0.00003 1.93863 A9 1.90946 -0.00002 -0.00009 0.00014 0.00004 1.90950 A10 1.91252 -0.00001 0.00002 -0.00001 0.00000 1.91252 A11 1.92297 0.00004 0.00016 -0.00028 -0.00012 1.92285 A12 1.84248 0.00000 -0.00010 0.00053 0.00043 1.84290 A13 1.88110 0.00002 0.00018 -0.00023 -0.00005 1.88105 A14 1.89609 -0.00002 -0.00023 0.00008 -0.00015 1.89594 A15 2.01274 -0.00007 0.00010 -0.00087 -0.00077 2.01197 A16 1.85748 0.00001 0.00004 0.00032 0.00036 1.85784 A17 1.91447 0.00006 0.00012 0.00065 0.00077 1.91524 A18 1.89582 0.00001 -0.00021 0.00013 -0.00008 1.89574 A19 2.14735 0.00000 -0.00013 0.00033 0.00020 2.14754 A20 2.07025 0.00008 0.00007 0.00032 0.00040 2.07065 A21 2.02758 -0.00008 -0.00019 0.00022 0.00003 2.02761 A22 1.93759 -0.00002 -0.00001 -0.00017 -0.00018 1.93741 A23 1.93866 0.00005 -0.00004 0.00047 0.00043 1.93909 A24 1.93191 -0.00005 -0.00007 -0.00022 -0.00030 1.93162 A25 1.87710 0.00000 0.00005 -0.00006 0.00000 1.87709 A26 1.90170 0.00002 0.00004 0.00000 0.00004 1.90174 A27 1.87477 0.00000 0.00004 -0.00001 0.00003 1.87480 A28 1.92485 0.00000 -0.00004 0.00009 0.00006 1.92491 A29 1.93107 0.00000 -0.00005 0.00006 0.00001 1.93107 A30 1.92352 -0.00005 -0.00004 -0.00030 -0.00034 1.92318 A31 1.89426 0.00001 0.00003 0.00005 0.00008 1.89433 A32 1.89146 0.00002 0.00006 0.00000 0.00006 1.89152 A33 1.89783 0.00003 0.00004 0.00011 0.00015 1.89798 A34 1.88305 -0.00008 -0.00029 0.00001 -0.00028 1.88277 A35 1.95945 -0.00003 -0.00016 0.00046 0.00029 1.95974 A36 1.75455 0.00000 -0.00011 0.00023 0.00013 1.75468 D1 1.07203 -0.00001 0.00022 -0.00019 0.00003 1.07206 D2 -1.05931 0.00001 0.00019 0.00006 0.00025 -1.05906 D3 -3.08641 0.00000 0.00032 -0.00063 -0.00031 -3.08672 D4 -1.01390 0.00000 0.00023 -0.00004 0.00020 -1.01370 D5 3.13794 0.00002 0.00020 0.00021 0.00041 3.13836 D6 1.11085 0.00001 0.00034 -0.00049 -0.00015 1.11070 D7 -3.11638 -0.00001 0.00022 -0.00014 0.00008 -3.11630 D8 1.03547 0.00001 0.00019 0.00011 0.00030 1.03576 D9 -0.99163 0.00000 0.00033 -0.00059 -0.00026 -0.99190 D10 -3.03357 0.00000 0.00009 -0.00257 -0.00247 -3.03605 D11 -1.02764 0.00001 0.00011 -0.00227 -0.00215 -1.02979 D12 1.10459 -0.00005 -0.00027 -0.00264 -0.00291 1.10169 D13 -0.88709 0.00000 0.00016 -0.00283 -0.00267 -0.88976 D14 1.11884 0.00001 0.00018 -0.00253 -0.00235 1.11649 D15 -3.03211 -0.00005 -0.00020 -0.00290 -0.00310 -3.03522 D16 1.13280 0.00002 0.00014 -0.00236 -0.00222 1.13058 D17 3.13873 0.00003 0.00016 -0.00206 -0.00190 3.13684 D18 -1.01222 -0.00002 -0.00022 -0.00243 -0.00265 -1.01487 D19 -3.07141 -0.00001 0.00023 -0.00076 -0.00054 -3.07195 D20 1.11581 -0.00001 0.00025 -0.00092 -0.00067 1.11514 D21 -0.98375 -0.00001 0.00025 -0.00089 -0.00064 -0.98439 D22 1.06701 0.00003 0.00024 -0.00036 -0.00012 1.06689 D23 -1.02896 0.00003 0.00026 -0.00052 -0.00026 -1.02921 D24 -3.12852 0.00003 0.00027 -0.00049 -0.00022 -3.12874 D25 -1.00345 -0.00002 0.00010 -0.00032 -0.00022 -1.00367 D26 -3.09941 -0.00002 0.00011 -0.00047 -0.00036 -3.09977 D27 1.08421 -0.00002 0.00012 -0.00045 -0.00033 1.08389 D28 -0.72312 0.00003 -0.00042 0.00162 0.00120 -0.72192 D29 1.40928 -0.00001 -0.00045 0.00117 0.00072 1.41000 D30 -2.81043 0.00001 -0.00040 0.00131 0.00091 -2.80952 D31 -2.47235 0.00006 -0.00026 0.00379 0.00353 -2.46882 D32 0.97342 0.00007 0.00071 0.00034 0.00105 0.97448 D33 1.68367 0.00005 -0.00066 0.00420 0.00355 1.68721 D34 -1.15375 0.00005 0.00031 0.00076 0.00107 -1.15268 D35 -0.33997 -0.00001 -0.00066 0.00339 0.00273 -0.33723 D36 3.10580 0.00000 0.00031 -0.00006 0.00026 3.10606 D37 0.76091 0.00000 0.00049 -0.00159 -0.00110 0.75981 D38 -1.32685 -0.00001 0.00045 -0.00171 -0.00126 -1.32811 D39 2.87522 -0.00002 0.00048 -0.00185 -0.00137 2.87385 D40 -2.67800 0.00002 -0.00042 0.00180 0.00138 -2.67662 D41 1.51742 0.00001 -0.00045 0.00167 0.00122 1.51865 D42 -0.56369 0.00000 -0.00042 0.00153 0.00111 -0.56258 D43 0.86754 0.00005 -0.00041 0.00109 0.00068 0.86821 D44 -1.99050 0.00004 0.00049 -0.00214 -0.00165 -1.99215 D45 -1.48286 0.00011 0.00005 0.00366 0.00371 -1.47915 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007903 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-8.647843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566714 1.084762 -1.110241 2 1 0 1.740295 2.084813 -0.712453 3 1 0 0.717297 1.140710 -1.794347 4 1 0 2.449566 0.776722 -1.669902 5 6 0 1.288854 0.097581 0.016965 6 6 0 0.018048 0.498749 0.800118 7 1 0 -0.072810 -0.176623 1.659538 8 1 0 0.161756 1.500061 1.208082 9 6 0 -1.246512 0.483129 0.011982 10 1 0 0.620569 -1.147787 -1.335849 11 6 0 -2.316769 1.501923 0.176186 12 1 0 -1.894615 2.504401 0.245254 13 1 0 -2.896117 1.322748 1.091878 14 1 0 -3.012134 1.467645 -0.661556 15 6 0 2.468978 0.010991 0.970962 16 1 0 2.285797 -0.748619 1.730748 17 1 0 2.631602 0.966966 1.468815 18 1 0 3.373318 -0.258643 0.426802 19 8 0 1.137547 -1.220660 -0.530101 20 8 0 -1.599787 -0.653739 -0.620163 21 8 0 -1.544402 -1.808963 0.254141 22 1 0 -0.605161 -2.043268 0.179440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 H 1.092081 1.763051 0.000000 4 H 1.089742 1.769428 1.774466 0.000000 5 C 1.523919 2.164472 2.166945 2.157315 0.000000 6 C 2.528092 2.787401 2.762664 3.477147 1.545707 7 H 3.456994 3.745368 3.780074 4.284439 2.151130 8 H 2.742444 2.553855 3.074466 3.747010 2.157790 9 C 3.087975 3.465721 2.748052 4.071355 2.564518 10 H 2.435234 3.477371 2.335979 2.675921 1.956439 11 C 4.112221 4.193949 3.635799 5.162549 3.872731 12 H 3.979138 3.782305 3.583533 5.052188 3.997421 13 H 4.982252 5.033157 4.628196 6.041681 4.491153 14 H 4.616684 4.792606 3.911363 5.596813 4.564643 15 C 2.509676 2.768682 3.462887 2.749706 1.519967 16 H 3.456817 3.780891 4.296051 3.730671 2.155691 17 H 2.792739 2.608053 3.787212 3.149742 2.160248 18 H 2.725996 3.075134 3.734453 2.514252 2.154032 19 O 2.415723 3.364923 2.711272 2.647654 1.435247 20 O 3.645448 4.320224 3.157156 4.421021 3.051992 21 O 4.462536 5.185078 4.244074 5.132201 3.423230 22 H 4.020559 4.830910 3.972713 4.550139 2.863027 6 7 8 9 10 6 C 0.000000 7 H 1.096807 0.000000 8 H 1.090739 1.752171 0.000000 9 C 1.490139 2.127743 2.109035 0.000000 10 H 2.763416 3.224326 3.700431 2.821795 0.000000 11 C 2.616681 3.170679 2.684753 1.486726 4.234994 12 H 2.826445 3.536533 2.482821 2.135414 4.707920 13 H 3.042443 3.246755 3.065214 2.142973 4.936040 14 H 3.501037 4.090321 3.683773 2.130809 4.526775 15 C 2.504826 2.640079 2.756234 3.866190 3.175021 16 H 2.750398 2.428019 3.137083 4.116864 3.512312 17 H 2.738073 2.942450 2.540139 4.170879 4.047539 18 H 3.459891 3.660896 3.744004 4.697354 3.387498 19 O 2.445226 2.710996 3.372798 2.980015 0.960107 20 O 2.441888 2.785020 3.329319 1.347916 2.384590 21 O 2.839873 2.608689 3.843256 2.324019 2.766283 22 H 2.689886 2.440995 3.768481 2.611907 2.144854 11 12 13 14 15 11 C 0.000000 12 H 1.089929 0.000000 13 H 1.098290 1.765243 0.000000 14 H 1.089275 1.773701 1.763232 0.000000 15 C 5.075226 5.077863 5.524453 5.901657 0.000000 16 H 5.353991 5.501334 5.617024 6.221176 1.089879 17 H 5.142319 4.934314 5.551967 6.053175 1.090043 18 H 5.961501 5.951344 6.499919 6.703626 1.089332 19 O 4.454615 4.865312 5.036883 4.946121 2.354329 20 O 2.407304 3.287813 2.918571 2.548864 4.419094 21 O 3.400676 4.327567 3.512343 3.705253 4.464671 22 H 3.936750 4.727401 4.172660 4.339045 3.781113 16 17 18 19 20 16 H 0.000000 17 H 1.769582 0.000000 18 H 1.767216 1.771455 0.000000 19 O 2.579291 3.318670 2.615304 0.000000 20 O 4.542417 4.989505 5.097451 2.796874 0.000000 21 O 4.239708 5.159479 5.159194 2.855519 1.449834 22 H 3.527083 4.604414 4.367421 2.053573 1.886648 21 22 21 O 0.000000 22 H 0.970904 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556793 -1.066716 1.137322 2 1 0 1.737871 -2.070701 0.753015 3 1 0 0.700373 -1.117653 1.813036 4 1 0 2.432652 -0.749205 1.702650 5 6 0 1.287624 -0.093594 -0.004128 6 6 0 0.026508 -0.508138 -0.795931 7 1 0 -0.057476 0.156935 -1.664039 8 1 0 0.177827 -1.513603 -1.190713 9 6 0 -1.246368 -0.487728 -0.021407 10 1 0 0.600956 1.165044 1.327025 11 6 0 -2.311461 -1.512008 -0.185057 12 1 0 -1.885296 -2.513767 -0.238035 13 1 0 -2.881673 -1.345418 -1.108824 14 1 0 -3.015763 -1.470421 0.644852 15 6 0 2.477487 -0.014008 -0.946569 16 1 0 2.299853 0.736133 -1.717005 17 1 0 2.648522 -0.975115 -1.431555 18 1 0 3.375123 0.264993 -0.396067 19 8 0 1.126189 1.230360 0.525982 20 8 0 -1.610060 0.655160 0.593746 21 8 0 -1.549235 1.800378 -0.293269 22 1 0 -0.611615 2.038743 -0.211391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2871614 1.1857721 0.9789357 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2445897487 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.2300352223 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000255 -0.000182 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -462.035447228 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007533 -0.000023125 -0.000002639 2 1 -0.000000227 -0.000004224 -0.000003873 3 1 0.000015158 0.000004284 0.000002514 4 1 -0.000007346 0.000010909 0.000001587 5 6 0.000036508 0.000146350 0.000005276 6 6 -0.000064058 -0.000044990 0.000043312 7 1 0.000016963 0.000008645 -0.000022399 8 1 -0.000009474 -0.000005228 -0.000005247 9 6 0.000042733 0.000051712 0.000063434 10 1 0.000016271 0.000009732 0.000008255 11 6 0.000004997 -0.000034839 -0.000023088 12 1 -0.000004390 -0.000003050 -0.000002135 13 1 -0.000001778 0.000014142 -0.000012717 14 1 0.000000064 0.000001363 0.000001588 15 6 -0.000001469 -0.000022567 -0.000010244 16 1 0.000003771 0.000009243 -0.000005511 17 1 -0.000006256 -0.000009835 -0.000007703 18 1 -0.000004022 -0.000000526 0.000005415 19 8 -0.000012269 -0.000097391 -0.000015282 20 8 -0.000681904 0.013185292 -0.010011471 21 8 0.000667505 -0.013193305 0.009998076 22 1 -0.000018312 -0.000002591 -0.000007149 ------------------------------------------------------------------- Cartesian Forces: Max 0.013193305 RMS 0.002884315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016564111 RMS 0.001640161 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -8.67D-07 DEPred=-8.65D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.13D-02 DXMaxT set to 1.41D-01 ITU= 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00306 0.00357 0.00444 0.00796 0.00821 Eigenvalues --- 0.01050 0.01362 0.02219 0.04030 0.04522 Eigenvalues --- 0.05454 0.05550 0.05593 0.05617 0.05620 Eigenvalues --- 0.05676 0.06459 0.07234 0.07305 0.09362 Eigenvalues --- 0.09723 0.14015 0.15665 0.15911 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16182 0.16286 0.16517 0.17617 0.20033 Eigenvalues --- 0.23019 0.24773 0.25905 0.29106 0.29559 Eigenvalues --- 0.31229 0.32487 0.32962 0.33302 0.33738 Eigenvalues --- 0.33985 0.34059 0.34106 0.34141 0.34155 Eigenvalues --- 0.34181 0.34193 0.34223 0.36021 0.38475 Eigenvalues --- 0.43632 0.50495 0.52697 0.529721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.73597475D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02976 0.00918 -0.00926 -0.03193 0.00226 Iteration 1 RMS(Cart)= 0.00088723 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 -0.00001 0.00001 -0.00003 -0.00002 2.06010 R2 2.06373 -0.00001 0.00001 -0.00004 -0.00003 2.06371 R3 2.05931 -0.00001 0.00002 -0.00003 -0.00002 2.05930 R4 2.87979 0.00000 -0.00003 -0.00004 -0.00007 2.87972 R5 2.92096 0.00005 0.00002 0.00014 0.00016 2.92112 R6 2.87232 -0.00002 -0.00002 -0.00005 -0.00007 2.87226 R7 2.71222 0.00008 -0.00007 0.00026 0.00019 2.71241 R8 2.07266 -0.00002 0.00002 -0.00011 -0.00008 2.07258 R9 2.06120 -0.00001 0.00000 -0.00003 -0.00003 2.06117 R10 2.81596 -0.00001 0.00002 -0.00010 -0.00008 2.81587 R11 2.80951 -0.00002 -0.00002 -0.00008 -0.00010 2.80941 R12 2.54719 0.00003 -0.00009 0.00004 -0.00005 2.54714 R13 1.81434 -0.00001 0.00001 -0.00004 -0.00002 1.81432 R14 2.05967 0.00000 0.00001 -0.00002 0.00000 2.05967 R15 2.07547 -0.00001 0.00001 -0.00005 -0.00003 2.07543 R16 2.05843 0.00000 0.00001 -0.00001 0.00000 2.05843 R17 2.05957 -0.00001 0.00002 -0.00005 -0.00003 2.05954 R18 2.05988 -0.00001 0.00001 -0.00004 -0.00003 2.05985 R19 2.05854 -0.00001 0.00001 -0.00003 -0.00001 2.05853 R20 2.73979 0.01656 0.00000 0.00000 0.00000 2.73979 R21 1.83474 -0.00002 0.00004 -0.00007 -0.00004 1.83471 A1 1.88118 -0.00001 0.00002 -0.00004 -0.00003 1.88115 A2 1.89411 -0.00001 0.00001 -0.00005 -0.00003 1.89408 A3 1.93197 0.00000 -0.00002 -0.00004 -0.00006 1.93191 A4 1.89959 -0.00001 0.00001 -0.00004 -0.00003 1.89956 A5 1.93341 0.00001 -0.00001 0.00007 0.00006 1.93347 A6 1.92248 0.00001 -0.00001 0.00009 0.00008 1.92256 A7 1.93536 0.00001 -0.00002 0.00019 0.00017 1.93553 A8 1.93863 -0.00001 -0.00002 0.00001 -0.00002 1.93861 A9 1.90950 0.00001 0.00004 0.00004 0.00008 1.90958 A10 1.91252 0.00000 -0.00002 0.00006 0.00004 1.91256 A11 1.92285 -0.00001 0.00003 -0.00018 -0.00014 1.92271 A12 1.84290 -0.00001 -0.00001 -0.00013 -0.00015 1.84276 A13 1.88105 -0.00001 -0.00006 -0.00005 -0.00011 1.88093 A14 1.89594 0.00000 0.00000 -0.00002 -0.00001 1.89592 A15 2.01197 0.00002 0.00000 -0.00011 -0.00012 2.01185 A16 1.85784 0.00000 0.00001 0.00010 0.00010 1.85794 A17 1.91524 0.00001 0.00007 0.00017 0.00024 1.91548 A18 1.89574 -0.00001 -0.00001 -0.00007 -0.00008 1.89566 A19 2.14754 0.00004 0.00003 0.00026 0.00028 2.14783 A20 2.07065 0.00001 0.00000 0.00007 0.00007 2.07072 A21 2.02761 -0.00005 0.00001 -0.00011 -0.00010 2.02751 A22 1.93741 0.00000 -0.00004 -0.00001 -0.00005 1.93736 A23 1.93909 0.00002 0.00006 0.00018 0.00024 1.93933 A24 1.93162 0.00000 -0.00002 -0.00003 -0.00005 1.93157 A25 1.87709 -0.00001 -0.00001 -0.00005 -0.00006 1.87704 A26 1.90174 0.00000 0.00000 -0.00005 -0.00004 1.90170 A27 1.87480 -0.00001 0.00000 -0.00004 -0.00004 1.87476 A28 1.92491 0.00000 0.00001 0.00003 0.00005 1.92495 A29 1.93107 -0.00001 -0.00002 -0.00002 -0.00005 1.93103 A30 1.92318 0.00000 -0.00002 -0.00001 -0.00003 1.92315 A31 1.89433 0.00000 0.00001 -0.00001 0.00001 1.89434 A32 1.89152 0.00000 0.00000 -0.00001 -0.00001 1.89152 A33 1.89798 0.00000 0.00002 0.00002 0.00003 1.89801 A34 1.88277 -0.00002 -0.00008 -0.00005 -0.00013 1.88264 A35 1.95974 -0.00002 -0.00006 -0.00005 -0.00011 1.95963 A36 1.75468 0.00000 -0.00011 0.00010 0.00000 1.75468 D1 1.07206 0.00000 -0.00012 -0.00006 -0.00017 1.07189 D2 -1.05906 -0.00001 -0.00007 -0.00027 -0.00033 -1.05939 D3 -3.08672 0.00001 -0.00006 -0.00013 -0.00019 -3.08691 D4 -1.01370 0.00000 -0.00012 -0.00002 -0.00014 -1.01385 D5 3.13836 -0.00001 -0.00007 -0.00023 -0.00030 3.13806 D6 1.11070 0.00001 -0.00006 -0.00010 -0.00016 1.11054 D7 -3.11630 0.00000 -0.00012 -0.00008 -0.00020 -3.11650 D8 1.03576 -0.00001 -0.00007 -0.00029 -0.00036 1.03540 D9 -0.99190 0.00000 -0.00006 -0.00016 -0.00022 -0.99211 D10 -3.03605 0.00001 -0.00022 -0.00004 -0.00026 -3.03630 D11 -1.02979 0.00000 -0.00024 0.00004 -0.00020 -1.02999 D12 1.10169 0.00000 -0.00025 -0.00014 -0.00040 1.10129 D13 -0.88976 0.00001 -0.00027 0.00013 -0.00014 -0.88990 D14 1.11649 0.00001 -0.00029 0.00021 -0.00008 1.11641 D15 -3.03522 0.00000 -0.00031 0.00003 -0.00028 -3.03549 D16 1.13058 0.00000 -0.00027 -0.00010 -0.00037 1.13021 D17 3.13684 -0.00001 -0.00030 -0.00001 -0.00031 3.13652 D18 -1.01487 -0.00001 -0.00031 -0.00020 -0.00051 -1.01538 D19 -3.07195 0.00001 -0.00011 -0.00008 -0.00019 -3.07213 D20 1.11514 0.00001 -0.00012 -0.00007 -0.00020 1.11494 D21 -0.98439 0.00001 -0.00011 -0.00008 -0.00019 -0.98458 D22 1.06689 -0.00001 -0.00006 -0.00036 -0.00042 1.06647 D23 -1.02921 -0.00001 -0.00007 -0.00036 -0.00043 -1.02964 D24 -3.12874 -0.00001 -0.00006 -0.00036 -0.00042 -3.12916 D25 -1.00367 0.00000 -0.00008 -0.00011 -0.00019 -1.00386 D26 -3.09977 0.00000 -0.00010 -0.00010 -0.00020 -3.09997 D27 1.08389 0.00000 -0.00009 -0.00011 -0.00019 1.08369 D28 -0.72192 0.00000 0.00017 0.00051 0.00068 -0.72123 D29 1.41000 0.00001 0.00020 0.00066 0.00085 1.41086 D30 -2.80952 0.00001 0.00019 0.00056 0.00075 -2.80878 D31 -2.46882 0.00001 0.00038 0.00159 0.00197 -2.46685 D32 0.97448 0.00001 0.00023 0.00076 0.00099 0.97547 D33 1.68721 0.00001 0.00041 0.00161 0.00202 1.68923 D34 -1.15268 0.00001 0.00026 0.00078 0.00104 -1.15164 D35 -0.33723 0.00001 0.00037 0.00144 0.00181 -0.33543 D36 3.10606 0.00001 0.00022 0.00061 0.00083 3.10689 D37 0.75981 0.00000 -0.00006 -0.00025 -0.00031 0.75950 D38 -1.32811 0.00000 -0.00007 -0.00030 -0.00036 -1.32847 D39 2.87385 -0.00001 -0.00009 -0.00034 -0.00044 2.87341 D40 -2.67662 0.00001 0.00008 0.00059 0.00066 -2.67595 D41 1.51865 0.00000 0.00007 0.00054 0.00061 1.51926 D42 -0.56258 0.00000 0.00005 0.00049 0.00054 -0.56204 D43 0.86821 -0.00002 -0.00005 -0.00070 -0.00075 0.86746 D44 -1.99215 -0.00003 -0.00018 -0.00154 -0.00172 -1.99387 D45 -1.47915 -0.00002 -0.00006 -0.00025 -0.00030 -1.47945 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003315 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-1.302562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566116 1.085137 -1.109931 2 1 0 1.739290 2.085144 -0.711886 3 1 0 0.716674 1.140942 -1.793996 4 1 0 2.449067 0.777668 -1.669733 5 6 0 1.288730 0.097631 0.017055 6 6 0 0.017897 0.498058 0.800711 7 1 0 -0.072513 -0.177837 1.659710 8 1 0 0.161408 1.499195 1.209133 9 6 0 -1.246655 0.482664 0.012640 10 1 0 0.621042 -1.147582 -1.336187 11 6 0 -2.316266 1.502274 0.175517 12 1 0 -1.893431 2.504518 0.243804 13 1 0 -2.896227 1.324503 1.091074 14 1 0 -3.011259 1.467720 -0.662524 15 6 0 2.469109 0.011006 0.970679 16 1 0 2.286243 -0.748682 1.730438 17 1 0 2.631778 0.966941 1.468556 18 1 0 3.373286 -0.258507 0.426200 19 8 0 1.137665 -1.220651 -0.530243 20 8 0 -1.600360 -0.654158 -0.619286 21 8 0 -1.544337 -1.809314 0.255067 22 1 0 -0.605222 -2.043771 0.179503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 H 1.092068 1.763015 0.000000 4 H 1.089732 1.769392 1.774428 0.000000 5 C 1.523880 2.164387 2.166946 2.157333 0.000000 6 C 2.528279 2.787469 2.762986 3.477335 1.545793 7 H 3.457040 3.745421 3.780222 4.284454 2.151089 8 H 2.742755 2.554087 3.074971 3.747246 2.157843 9 C 3.087850 3.465364 2.748076 4.071334 2.564458 10 H 2.435034 3.477175 2.335824 2.675726 1.956432 11 C 4.110873 4.192226 3.634318 5.161240 3.872226 12 H 3.976897 3.779667 3.581147 5.049844 3.996333 13 H 4.981388 5.031626 4.627135 6.040964 4.491392 14 H 4.615074 4.790758 3.909538 5.595158 4.563867 15 C 2.509600 2.768702 3.462832 2.749535 1.519932 16 H 3.456758 3.780831 4.296029 3.730606 2.155681 17 H 2.792526 2.607919 3.787103 3.149296 2.160170 18 H 2.725975 3.075367 3.734342 2.514114 2.153974 19 O 2.415837 3.365000 2.711351 2.647921 1.435347 20 O 3.645882 4.320372 3.157684 4.421699 3.052370 21 O 4.462733 5.184979 4.244389 5.132699 3.423355 22 H 4.020872 4.831071 3.972971 4.550699 2.863397 6 7 8 9 10 6 C 0.000000 7 H 1.096762 0.000000 8 H 1.090724 1.752191 0.000000 9 C 1.490096 2.127842 2.108927 0.000000 10 H 2.763738 3.224411 3.700722 2.822291 0.000000 11 C 2.616799 3.171755 2.684631 1.486675 4.234946 12 H 2.826518 3.537733 2.482922 2.135334 4.707099 13 H 3.042933 3.248650 3.064896 2.143082 4.937002 14 H 3.501012 4.091070 3.683736 2.130730 4.526283 15 C 2.504904 2.640127 2.756274 3.866161 3.174792 16 H 2.750300 2.427880 3.136819 4.116845 3.512294 17 H 2.738292 2.942830 2.540339 4.170906 4.047326 18 H 3.459954 3.660818 3.744150 4.697256 3.386932 19 O 2.445256 2.710699 3.372842 2.980098 0.960095 20 O 2.441874 2.784784 3.329245 1.347888 2.385801 21 O 2.839413 2.607874 3.842660 2.323908 2.767462 22 H 2.689808 2.440594 3.768350 2.611925 2.145738 11 12 13 14 15 11 C 0.000000 12 H 1.089928 0.000000 13 H 1.098273 1.765191 0.000000 14 H 1.089276 1.773674 1.763194 0.000000 15 C 5.075035 5.077175 5.525088 5.901169 0.000000 16 H 5.354221 5.501188 5.618263 6.221112 1.089863 17 H 5.142147 4.933729 5.552404 6.052780 1.090025 18 H 5.961056 5.950284 6.500367 6.702804 1.089326 19 O 4.454443 4.864522 5.037734 4.945544 2.354249 20 O 2.407163 3.287559 2.918852 2.548503 4.419390 21 O 3.401297 4.327948 3.513876 3.705777 4.464685 22 H 3.937274 4.727636 4.174318 4.339192 3.781478 16 17 18 19 20 16 H 0.000000 17 H 1.769560 0.000000 18 H 1.767193 1.771458 0.000000 19 O 2.579277 3.318604 2.615054 0.000000 20 O 4.542668 4.989794 5.097719 2.797432 0.000000 21 O 4.239694 5.159466 5.159196 2.855936 1.449834 22 H 3.527495 4.604803 4.367671 2.054001 1.886634 21 22 21 O 0.000000 22 H 0.970885 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556390 -1.067701 1.136564 2 1 0 1.737146 -2.071409 0.751414 3 1 0 0.699967 -1.118962 1.812229 4 1 0 2.432333 -0.751003 1.702199 5 6 0 1.287572 -0.093619 -0.004098 6 6 0 0.026448 -0.507089 -0.796616 7 1 0 -0.057179 0.159003 -1.663920 8 1 0 0.177657 -1.512145 -1.192442 9 6 0 -1.246398 -0.487469 -0.022110 10 1 0 0.601416 1.164042 1.328232 11 6 0 -2.310768 -1.512553 -0.184977 12 1 0 -1.883840 -2.513997 -0.237757 13 1 0 -2.881629 -1.346889 -1.108489 14 1 0 -3.014682 -1.471227 0.645275 15 6 0 2.477652 -0.013342 -0.946149 16 1 0 2.300244 0.737304 -1.716121 17 1 0 2.648809 -0.974115 -1.431716 18 1 0 3.375111 0.265307 -0.395193 19 8 0 1.126267 1.230060 0.527011 20 8 0 -1.610609 0.654982 0.593486 21 8 0 -1.549274 1.800648 -0.292914 22 1 0 -0.611809 2.039213 -0.210064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868666 1.1858740 0.9789048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2400307156 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.2254756055 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000034 -0.000029 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -462.035447409 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004080 -0.000017360 -0.000004181 2 1 0.000001057 0.000003552 -0.000001775 3 1 0.000004439 0.000003591 -0.000000467 4 1 -0.000001888 0.000003340 0.000002570 5 6 0.000022365 0.000071674 0.000026279 6 6 -0.000020754 -0.000019687 -0.000000530 7 1 0.000006364 0.000002682 -0.000012063 8 1 -0.000001732 0.000001552 0.000003615 9 6 0.000048078 0.000053976 0.000051610 10 1 0.000009151 -0.000007148 0.000002492 11 6 -0.000005584 -0.000009688 -0.000024755 12 1 -0.000004085 0.000001828 -0.000003100 13 1 -0.000002562 0.000004090 -0.000001143 14 1 -0.000001631 0.000004311 0.000000193 15 6 0.000003119 -0.000007410 -0.000001969 16 1 0.000000256 0.000002395 0.000000347 17 1 0.000001677 -0.000000821 0.000002185 18 1 0.000000248 0.000001512 0.000005094 19 8 -0.000026407 -0.000039299 -0.000021928 20 8 -0.000677620 0.013135038 -0.009982144 21 8 0.000654298 -0.013186501 0.009967983 22 1 -0.000004707 -0.000001630 -0.000008311 ------------------------------------------------------------------- Cartesian Forces: Max 0.013186501 RMS 0.002877087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016539104 RMS 0.001637654 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.81D-07 DEPred=-1.30D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.85D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00269 0.00335 0.00397 0.00604 0.00821 Eigenvalues --- 0.01049 0.01222 0.02221 0.04009 0.04525 Eigenvalues --- 0.05468 0.05543 0.05595 0.05617 0.05675 Eigenvalues --- 0.05682 0.06643 0.07222 0.07302 0.09286 Eigenvalues --- 0.09704 0.13934 0.15616 0.15897 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16041 Eigenvalues --- 0.16170 0.16406 0.16837 0.17578 0.19738 Eigenvalues --- 0.22927 0.24220 0.25897 0.29028 0.29604 Eigenvalues --- 0.31416 0.32682 0.33172 0.33403 0.33982 Eigenvalues --- 0.34065 0.34105 0.34117 0.34147 0.34182 Eigenvalues --- 0.34192 0.34222 0.34601 0.36290 0.38927 Eigenvalues --- 0.43529 0.52022 0.52861 0.558571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.68488885D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02818 -1.02159 -0.02278 0.00288 0.01330 Iteration 1 RMS(Cart)= 0.00136245 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 -0.00003 0.00003 0.00000 2.06010 R2 2.06371 0.00000 -0.00003 0.00002 -0.00001 2.06370 R3 2.05930 0.00000 -0.00003 0.00001 -0.00002 2.05928 R4 2.87972 0.00000 -0.00008 -0.00006 -0.00014 2.87957 R5 2.92112 0.00000 0.00014 -0.00004 0.00011 2.92123 R6 2.87226 0.00001 -0.00007 0.00005 -0.00002 2.87223 R7 2.71241 0.00005 0.00023 0.00011 0.00034 2.71275 R8 2.07258 -0.00001 -0.00010 -0.00001 -0.00011 2.07247 R9 2.06117 0.00000 -0.00003 0.00003 0.00000 2.06117 R10 2.81587 -0.00001 -0.00010 -0.00001 -0.00011 2.81576 R11 2.80941 0.00001 -0.00010 0.00005 -0.00006 2.80935 R12 2.54714 0.00006 -0.00002 0.00012 0.00010 2.54724 R13 1.81432 -0.00001 -0.00003 0.00001 -0.00002 1.81429 R14 2.05967 0.00000 -0.00001 0.00002 0.00002 2.05968 R15 2.07543 0.00000 -0.00004 0.00004 -0.00001 2.07543 R16 2.05843 0.00000 -0.00001 0.00002 0.00001 2.05844 R17 2.05954 0.00000 -0.00004 0.00002 -0.00002 2.05952 R18 2.05985 0.00000 -0.00004 0.00004 0.00000 2.05985 R19 2.05853 0.00000 -0.00002 0.00001 -0.00001 2.05852 R20 2.73979 0.01654 0.00000 0.00000 0.00000 2.73979 R21 1.83471 0.00000 -0.00005 0.00004 -0.00001 1.83470 A1 1.88115 0.00000 -0.00003 -0.00001 -0.00004 1.88112 A2 1.89408 0.00000 -0.00003 -0.00001 -0.00004 1.89404 A3 1.93191 0.00000 -0.00006 0.00000 -0.00006 1.93185 A4 1.89956 0.00000 -0.00003 0.00002 -0.00001 1.89954 A5 1.93347 0.00001 0.00006 0.00003 0.00009 1.93357 A6 1.92256 0.00000 0.00009 -0.00003 0.00005 1.92262 A7 1.93553 0.00001 0.00017 -0.00002 0.00015 1.93569 A8 1.93861 0.00000 0.00000 0.00008 0.00007 1.93868 A9 1.90958 0.00000 0.00006 -0.00009 -0.00002 1.90955 A10 1.91256 0.00000 0.00005 0.00002 0.00007 1.91264 A11 1.92271 -0.00001 -0.00016 -0.00008 -0.00024 1.92247 A12 1.84276 0.00000 -0.00014 0.00009 -0.00005 1.84271 A13 1.88093 -0.00001 -0.00009 -0.00013 -0.00022 1.88072 A14 1.89592 0.00000 -0.00002 0.00001 -0.00002 1.89591 A15 2.01185 0.00001 -0.00013 0.00003 -0.00011 2.01174 A16 1.85794 0.00000 0.00011 0.00002 0.00013 1.85808 A17 1.91548 0.00000 0.00023 0.00002 0.00025 1.91573 A18 1.89566 0.00000 -0.00008 0.00006 -0.00002 1.89564 A19 2.14783 0.00002 0.00028 0.00018 0.00046 2.14829 A20 2.07072 0.00001 0.00008 0.00007 0.00015 2.07087 A21 2.02751 -0.00003 -0.00011 -0.00012 -0.00023 2.02729 A22 1.93736 0.00000 -0.00004 -0.00001 -0.00005 1.93731 A23 1.93933 0.00001 0.00022 0.00007 0.00030 1.93962 A24 1.93157 0.00001 -0.00005 0.00004 -0.00002 1.93155 A25 1.87704 0.00000 -0.00005 -0.00002 -0.00008 1.87696 A26 1.90170 -0.00001 -0.00004 -0.00007 -0.00011 1.90159 A27 1.87476 0.00000 -0.00004 -0.00001 -0.00005 1.87471 A28 1.92495 0.00000 0.00004 -0.00001 0.00003 1.92498 A29 1.93103 0.00000 -0.00004 0.00005 0.00000 1.93103 A30 1.92315 0.00000 -0.00003 0.00002 -0.00002 1.92313 A31 1.89434 0.00000 0.00000 -0.00002 -0.00002 1.89432 A32 1.89152 0.00000 -0.00001 0.00000 -0.00001 1.89151 A33 1.89801 0.00000 0.00003 -0.00002 0.00001 1.89802 A34 1.88264 0.00001 -0.00012 0.00011 -0.00001 1.88263 A35 1.95963 0.00004 -0.00009 0.00023 0.00014 1.95977 A36 1.75468 -0.00001 0.00004 -0.00020 -0.00016 1.75452 D1 1.07189 0.00000 -0.00012 0.00011 -0.00001 1.07188 D2 -1.05939 0.00000 -0.00030 0.00005 -0.00026 -1.05965 D3 -3.08691 0.00000 -0.00017 -0.00005 -0.00022 -3.08714 D4 -1.01385 0.00000 -0.00009 0.00010 0.00002 -1.01383 D5 3.13806 0.00000 -0.00027 0.00004 -0.00023 3.13782 D6 1.11054 0.00000 -0.00013 -0.00006 -0.00020 1.11034 D7 -3.11650 0.00000 -0.00015 0.00008 -0.00006 -3.11656 D8 1.03540 0.00000 -0.00033 0.00002 -0.00031 1.03509 D9 -0.99211 0.00000 -0.00019 -0.00008 -0.00028 -0.99239 D10 -3.03630 0.00000 -0.00020 -0.00005 -0.00025 -3.03655 D11 -1.02999 0.00000 -0.00013 -0.00009 -0.00022 -1.03021 D12 1.10129 0.00000 -0.00035 0.00002 -0.00033 1.10096 D13 -0.88990 0.00000 -0.00006 0.00005 -0.00001 -0.88991 D14 1.11641 0.00000 0.00002 0.00001 0.00003 1.11644 D15 -3.03549 0.00000 -0.00020 0.00011 -0.00009 -3.03558 D16 1.13021 0.00000 -0.00029 0.00013 -0.00016 1.13005 D17 3.13652 0.00000 -0.00021 0.00008 -0.00013 3.13639 D18 -1.01538 0.00000 -0.00043 0.00019 -0.00024 -1.01563 D19 -3.07213 0.00000 -0.00015 0.00002 -0.00013 -3.07227 D20 1.11494 0.00000 -0.00016 0.00002 -0.00013 1.11481 D21 -0.98458 0.00000 -0.00015 0.00001 -0.00014 -0.98472 D22 1.06647 -0.00001 -0.00040 -0.00002 -0.00043 1.06604 D23 -1.02964 -0.00001 -0.00041 -0.00002 -0.00042 -1.03007 D24 -3.12916 -0.00001 -0.00040 -0.00003 -0.00043 -3.12959 D25 -1.00386 0.00000 -0.00016 0.00001 -0.00016 -1.00402 D26 -3.09997 0.00000 -0.00017 0.00001 -0.00015 -3.10013 D27 1.08369 0.00000 -0.00016 0.00000 -0.00016 1.08353 D28 -0.72123 0.00000 0.00064 0.00058 0.00122 -0.72001 D29 1.41086 0.00000 0.00080 0.00045 0.00124 1.41210 D30 -2.80878 0.00000 0.00070 0.00048 0.00118 -2.80760 D31 -2.46685 0.00000 0.00191 0.00104 0.00294 -2.46391 D32 0.97547 0.00000 0.00095 0.00053 0.00148 0.97695 D33 1.68923 0.00000 0.00194 0.00118 0.00311 1.69234 D34 -1.15164 0.00000 0.00098 0.00067 0.00165 -1.14999 D35 -0.33543 0.00000 0.00172 0.00111 0.00283 -0.33260 D36 3.10689 0.00000 0.00076 0.00061 0.00137 3.10826 D37 0.75950 0.00000 -0.00030 -0.00012 -0.00042 0.75908 D38 -1.32847 0.00000 -0.00035 -0.00013 -0.00049 -1.32896 D39 2.87341 0.00000 -0.00042 -0.00019 -0.00061 2.87280 D40 -2.67595 0.00000 0.00066 0.00040 0.00106 -2.67489 D41 1.51926 0.00000 0.00061 0.00039 0.00100 1.52026 D42 -0.56204 0.00000 0.00054 0.00033 0.00088 -0.56117 D43 0.86746 -0.00002 -0.00077 -0.00099 -0.00175 0.86571 D44 -1.99387 -0.00003 -0.00172 -0.00150 -0.00323 -1.99710 D45 -1.47945 -0.00002 -0.00019 0.00023 0.00004 -1.47941 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-1.217220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565200 1.085702 -1.109415 2 1 0 1.738085 2.085610 -0.710991 3 1 0 0.715598 1.141515 -1.793271 4 1 0 2.448139 0.778852 -1.669559 5 6 0 1.288509 0.097731 0.017233 6 6 0 0.017721 0.497220 0.801550 7 1 0 -0.072000 -0.179342 1.660021 8 1 0 0.161009 1.498153 1.210547 9 6 0 -1.246908 0.481962 0.013713 10 1 0 0.621474 -1.147073 -1.336914 11 6 0 -2.315598 1.502837 0.174427 12 1 0 -1.891792 2.504781 0.241196 13 1 0 -2.896326 1.327379 1.089941 14 1 0 -3.010168 1.467637 -0.663944 15 6 0 2.469255 0.010874 0.970360 16 1 0 2.286767 -0.749068 1.729944 17 1 0 2.632053 0.966651 1.468494 18 1 0 3.373225 -0.258399 0.425430 19 8 0 1.137497 -1.220515 -0.530634 20 8 0 -1.601402 -0.655005 -0.617625 21 8 0 -1.543683 -1.810248 0.256503 22 1 0 -0.604618 -2.044353 0.179295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.092062 1.762988 0.000000 4 H 1.089724 1.769362 1.774409 0.000000 5 C 1.523804 2.164276 2.166942 2.157297 0.000000 6 C 2.528396 2.787546 2.763194 3.477445 1.545848 7 H 3.456954 3.745412 3.780238 4.284313 2.150932 8 H 2.743008 2.554327 3.075335 3.747448 2.157879 9 C 3.087697 3.465121 2.748023 4.071231 2.564369 10 H 2.434679 3.476901 2.335542 2.675172 1.956575 11 C 4.108874 4.189980 3.631878 5.159227 3.871514 12 H 3.973503 3.776026 3.577154 5.046267 3.994792 13 H 4.980038 5.029516 4.625305 6.039786 4.491724 14 H 4.612842 4.788529 3.906798 5.592745 4.562814 15 C 2.509589 2.768770 3.462849 2.749438 1.519920 16 H 3.456732 3.780822 4.296035 3.730576 2.155683 17 H 2.792483 2.607951 3.787149 3.149042 2.160160 18 H 2.726043 3.075632 3.734351 2.514090 2.153948 19 O 2.415896 3.365070 2.711353 2.648094 1.435526 20 O 3.646818 4.321094 3.158815 4.422814 3.053070 21 O 4.462893 5.184955 4.244859 5.133011 3.423295 22 H 4.020712 4.830886 3.972875 4.550612 2.863340 6 7 8 9 10 6 C 0.000000 7 H 1.096704 0.000000 8 H 1.090723 1.752230 0.000000 9 C 1.490036 2.127924 2.108859 0.000000 10 H 2.764280 3.224753 3.701191 2.822907 0.000000 11 C 2.617045 3.173396 2.684613 1.486644 4.234686 12 H 2.826754 3.539664 2.483331 2.135280 4.705633 13 H 3.043683 3.251463 3.064475 2.143262 4.938366 14 H 3.501071 4.092210 3.683886 2.130695 4.525310 15 C 2.505005 2.640036 2.756391 3.866131 3.174689 16 H 2.750222 2.427604 3.136658 4.116764 3.512439 17 H 2.738597 2.943108 2.540687 4.171049 4.047292 18 H 3.460033 3.660607 3.744358 4.697156 3.386404 19 O 2.445245 2.710331 3.372892 2.979955 0.960083 20 O 2.441974 2.784420 3.329323 1.347942 2.387611 21 O 2.838921 2.606831 3.842095 2.324059 2.768878 22 H 2.689628 2.440184 3.768158 2.611938 2.146463 11 12 13 14 15 11 C 0.000000 12 H 1.089937 0.000000 13 H 1.098269 1.765144 0.000000 14 H 1.089281 1.773615 1.763163 0.000000 15 C 5.074868 5.076415 5.526024 5.900610 0.000000 16 H 5.354668 5.501296 5.620115 6.221094 1.089853 17 H 5.142116 4.933283 5.553053 6.052516 1.090023 18 H 5.960508 5.948908 6.501041 6.701764 1.089320 19 O 4.453944 4.863141 5.038824 4.944397 2.354333 20 O 2.407011 3.287270 2.919324 2.548015 4.419880 21 O 3.402811 4.329075 3.516954 3.707066 4.464275 22 H 3.938278 4.728136 4.177293 4.339562 3.781327 16 17 18 19 20 16 H 0.000000 17 H 1.769539 0.000000 18 H 1.767174 1.771458 0.000000 19 O 2.579399 3.318721 2.614997 0.000000 20 O 4.542883 4.990371 5.098252 2.798023 0.000000 21 O 4.239043 5.159154 5.158756 2.855888 1.449834 22 H 3.527376 4.604804 4.367316 2.053697 1.886517 21 22 21 O 0.000000 22 H 0.970881 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555745 -1.069265 1.135410 2 1 0 1.736333 -2.072516 0.748988 3 1 0 0.699186 -1.121241 1.810839 4 1 0 2.431648 -0.753573 1.701651 5 6 0 1.287466 -0.093740 -0.004045 6 6 0 0.026425 -0.505738 -0.797569 7 1 0 -0.056625 0.161783 -1.663754 8 1 0 0.177533 -1.510228 -1.194865 9 6 0 -1.246480 -0.487101 -0.023249 10 1 0 0.601828 1.162261 1.330326 11 6 0 -2.309820 -1.513413 -0.184811 12 1 0 -1.881813 -2.514439 -0.236958 13 1 0 -2.881484 -1.349323 -1.108104 14 1 0 -3.013305 -1.472260 0.645822 15 6 0 2.477876 -0.012243 -0.945555 16 1 0 2.300730 0.739316 -1.714683 17 1 0 2.649274 -0.972410 -1.432231 18 1 0 3.375102 0.265797 -0.393923 19 8 0 1.126055 1.229419 0.528805 20 8 0 -1.611602 0.654897 0.592766 21 8 0 -1.548741 1.801448 -0.292382 22 1 0 -0.611370 2.039722 -0.207698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2861792 1.1861175 0.9788649 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2318468795 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.2172913499 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000376 0.000073 -0.000021 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -462.035447543 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002382 0.000008598 -0.000009634 2 1 0.000002020 0.000004934 -0.000003178 3 1 -0.000003468 -0.000000222 0.000001469 4 1 0.000003514 -0.000000550 0.000000271 5 6 -0.000009695 -0.000027974 0.000015851 6 6 0.000012729 0.000004340 -0.000024743 7 1 -0.000011170 -0.000003565 0.000007819 8 1 -0.000000142 0.000000475 0.000006683 9 6 0.000031594 0.000019104 0.000013844 10 1 0.000004927 -0.000009949 0.000001954 11 6 -0.000012867 0.000010464 -0.000012360 12 1 -0.000000669 0.000001010 -0.000003355 13 1 0.000000302 -0.000005034 0.000003905 14 1 0.000000504 0.000002770 -0.000000228 15 6 0.000000662 -0.000000102 -0.000002895 16 1 -0.000002447 -0.000002262 0.000003038 17 1 0.000001248 0.000002208 0.000003244 18 1 0.000003835 0.000002916 0.000003735 19 8 -0.000013529 0.000028935 -0.000001499 20 8 -0.000679452 0.013095708 -0.009918645 21 8 0.000664944 -0.013122661 0.009911203 22 1 0.000004778 -0.000009142 0.000003522 ------------------------------------------------------------------- Cartesian Forces: Max 0.013122661 RMS 0.002863625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016467845 RMS 0.001630577 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -1.34D-07 DEPred=-1.22D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.55D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00250 0.00323 0.00380 0.00546 0.00821 Eigenvalues --- 0.01049 0.01171 0.02215 0.04127 0.04483 Eigenvalues --- 0.05467 0.05530 0.05591 0.05617 0.05649 Eigenvalues --- 0.05680 0.06650 0.07229 0.07300 0.09100 Eigenvalues --- 0.09846 0.14061 0.15800 0.15966 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16030 0.16124 Eigenvalues --- 0.16167 0.16440 0.17173 0.17745 0.19675 Eigenvalues --- 0.23104 0.24086 0.26011 0.29597 0.29987 Eigenvalues --- 0.31397 0.33015 0.33301 0.33603 0.33978 Eigenvalues --- 0.34073 0.34115 0.34127 0.34152 0.34182 Eigenvalues --- 0.34193 0.34224 0.35211 0.36272 0.37498 Eigenvalues --- 0.43894 0.51751 0.52754 0.531971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.58778231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44240 -0.69458 0.21237 0.04332 -0.00351 Iteration 1 RMS(Cart)= 0.00060220 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R2 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R3 2.05928 0.00000 0.00000 0.00001 0.00001 2.05929 R4 2.87957 0.00002 -0.00003 0.00004 0.00002 2.87959 R5 2.92123 -0.00001 0.00001 -0.00001 -0.00001 2.92122 R6 2.87223 0.00001 0.00001 -0.00002 -0.00001 2.87222 R7 2.71275 -0.00002 0.00010 -0.00005 0.00005 2.71280 R8 2.07247 0.00001 -0.00002 0.00003 0.00000 2.07247 R9 2.06117 0.00000 0.00001 0.00000 0.00000 2.06117 R10 2.81576 -0.00001 -0.00002 -0.00004 -0.00007 2.81569 R11 2.80935 0.00002 0.00001 0.00001 0.00002 2.80937 R12 2.54724 0.00003 0.00007 0.00003 0.00010 2.54734 R13 1.81429 0.00000 0.00000 -0.00001 -0.00002 1.81428 R14 2.05968 0.00000 0.00001 0.00000 0.00001 2.05969 R15 2.07543 0.00000 0.00001 0.00000 0.00001 2.07544 R16 2.05844 0.00000 0.00000 -0.00001 0.00000 2.05844 R17 2.05952 0.00000 0.00000 0.00000 0.00001 2.05953 R18 2.05985 0.00000 0.00001 0.00000 0.00001 2.05985 R19 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R20 2.73979 0.01647 0.00000 0.00000 0.00000 2.73979 R21 1.83470 0.00001 0.00000 0.00002 0.00002 1.83472 A1 1.88112 0.00000 -0.00001 -0.00001 -0.00002 1.88110 A2 1.89404 0.00000 -0.00001 -0.00001 -0.00002 1.89401 A3 1.93185 0.00001 0.00000 0.00004 0.00004 1.93189 A4 1.89954 0.00000 0.00000 0.00002 0.00002 1.89956 A5 1.93357 -0.00001 0.00003 -0.00006 -0.00003 1.93354 A6 1.92262 0.00000 0.00000 0.00002 0.00002 1.92263 A7 1.93569 0.00000 0.00004 0.00001 0.00004 1.93573 A8 1.93868 0.00000 0.00004 0.00000 0.00004 1.93872 A9 1.90955 0.00000 -0.00003 0.00000 -0.00003 1.90952 A10 1.91264 0.00000 0.00002 -0.00001 0.00001 1.91265 A11 1.92247 0.00000 -0.00007 0.00001 -0.00006 1.92241 A12 1.84271 0.00000 0.00000 -0.00001 -0.00001 1.84270 A13 1.88072 0.00001 -0.00007 0.00009 0.00002 1.88074 A14 1.89591 0.00000 0.00001 0.00000 0.00000 1.89591 A15 2.01174 0.00000 0.00001 -0.00001 0.00000 2.01174 A16 1.85808 0.00000 0.00002 -0.00002 0.00000 1.85807 A17 1.91573 -0.00001 0.00002 -0.00006 -0.00004 1.91568 A18 1.89564 0.00001 0.00002 0.00000 0.00002 1.89566 A19 2.14829 0.00001 0.00013 0.00000 0.00013 2.14842 A20 2.07087 0.00000 0.00002 0.00002 0.00004 2.07091 A21 2.02729 0.00000 -0.00008 -0.00005 -0.00013 2.02716 A22 1.93731 0.00000 0.00000 -0.00002 -0.00002 1.93729 A23 1.93962 -0.00001 0.00006 -0.00002 0.00004 1.93966 A24 1.93155 0.00000 0.00001 0.00000 0.00002 1.93157 A25 1.87696 0.00000 -0.00002 0.00002 0.00000 1.87696 A26 1.90159 0.00000 -0.00004 -0.00001 -0.00005 1.90154 A27 1.87471 0.00000 -0.00001 0.00002 0.00001 1.87472 A28 1.92498 0.00000 0.00000 -0.00002 -0.00002 1.92496 A29 1.93103 0.00000 0.00001 -0.00002 -0.00001 1.93102 A30 1.92313 0.00001 0.00001 0.00003 0.00004 1.92317 A31 1.89432 0.00000 -0.00001 0.00000 -0.00001 1.89431 A32 1.89151 0.00000 0.00000 0.00001 0.00001 1.89151 A33 1.89802 0.00000 -0.00001 -0.00001 -0.00001 1.89801 A34 1.88263 0.00002 0.00003 0.00006 0.00008 1.88271 A35 1.95977 0.00003 0.00006 0.00010 0.00016 1.95993 A36 1.75452 0.00002 -0.00008 0.00015 0.00007 1.75459 D1 1.07188 0.00000 0.00004 0.00015 0.00019 1.07207 D2 -1.05965 0.00000 -0.00004 0.00016 0.00012 -1.05953 D3 -3.08714 0.00000 -0.00004 0.00017 0.00013 -3.08701 D4 -1.01383 0.00000 0.00004 0.00018 0.00021 -1.01362 D5 3.13782 0.00000 -0.00004 0.00018 0.00014 3.13796 D6 1.11034 0.00000 -0.00004 0.00019 0.00015 1.11049 D7 -3.11656 0.00000 0.00002 0.00018 0.00020 -3.11636 D8 1.03509 0.00000 -0.00006 0.00019 0.00013 1.03522 D9 -0.99239 0.00000 -0.00006 0.00019 0.00013 -0.99226 D10 -3.03655 0.00000 0.00009 0.00006 0.00016 -3.03640 D11 -1.03021 0.00000 0.00008 0.00008 0.00017 -1.03004 D12 1.10096 0.00000 0.00011 0.00008 0.00019 1.10115 D13 -0.88991 0.00000 0.00018 0.00006 0.00025 -0.88966 D14 1.11644 0.00000 0.00017 0.00008 0.00026 1.11670 D15 -3.03558 0.00001 0.00020 0.00008 0.00028 -3.03530 D16 1.13005 0.00000 0.00015 0.00005 0.00021 1.13025 D17 3.13639 0.00000 0.00014 0.00007 0.00022 3.13661 D18 -1.01563 0.00001 0.00017 0.00007 0.00024 -1.01538 D19 -3.07227 0.00000 0.00001 0.00015 0.00016 -3.07211 D20 1.11481 0.00000 0.00002 0.00018 0.00019 1.11500 D21 -0.98472 0.00000 0.00001 0.00018 0.00019 -0.98453 D22 1.06604 0.00000 -0.00008 0.00015 0.00007 1.06611 D23 -1.03007 0.00000 -0.00007 0.00018 0.00010 -1.02996 D24 -3.12959 0.00000 -0.00008 0.00017 0.00010 -3.12950 D25 -1.00402 0.00000 -0.00001 0.00015 0.00014 -1.00388 D26 -3.10013 0.00000 0.00000 0.00018 0.00017 -3.09995 D27 1.08353 0.00000 -0.00001 0.00018 0.00017 1.08370 D28 -0.72001 0.00000 0.00032 0.00013 0.00045 -0.71956 D29 1.41210 0.00000 0.00030 0.00015 0.00045 1.41255 D30 -2.80760 0.00000 0.00029 0.00013 0.00042 -2.80717 D31 -2.46391 0.00000 0.00062 0.00031 0.00093 -2.46298 D32 0.97695 0.00000 0.00033 0.00043 0.00076 0.97771 D33 1.69234 0.00000 0.00069 0.00024 0.00093 1.69328 D34 -1.14999 0.00000 0.00041 0.00036 0.00077 -1.14922 D35 -0.33260 0.00000 0.00064 0.00031 0.00095 -0.33165 D36 3.10826 0.00000 0.00036 0.00042 0.00078 3.10904 D37 0.75908 0.00000 -0.00005 0.00010 0.00004 0.75912 D38 -1.32896 0.00000 -0.00007 0.00009 0.00003 -1.32893 D39 2.87280 0.00000 -0.00009 0.00008 -0.00002 2.87279 D40 -2.67489 0.00000 0.00024 -0.00001 0.00023 -2.67466 D41 1.52026 0.00000 0.00023 -0.00001 0.00022 1.52047 D42 -0.56117 0.00000 0.00020 -0.00003 0.00017 -0.56099 D43 0.86571 -0.00002 -0.00066 -0.00063 -0.00129 0.86442 D44 -1.99710 -0.00002 -0.00096 -0.00053 -0.00149 -1.99859 D45 -1.47941 0.00000 0.00001 0.00025 0.00026 -1.47915 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002397 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-2.561663D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565039 1.086012 -1.109229 2 1 0 1.738140 2.085814 -0.710620 3 1 0 0.715313 1.142114 -1.792910 4 1 0 2.447842 0.779183 -1.669605 5 6 0 1.288381 0.097796 0.017223 6 6 0 0.017632 0.497067 0.801706 7 1 0 -0.071957 -0.179589 1.660120 8 1 0 0.160849 1.497976 1.210794 9 6 0 -1.247050 0.481716 0.014024 10 1 0 0.621541 -1.146680 -1.337426 11 6 0 -2.315458 1.503016 0.173982 12 1 0 -1.891354 2.504893 0.239927 13 1 0 -2.896221 1.328472 1.089655 14 1 0 -3.010058 1.467394 -0.664346 15 6 0 2.469164 0.010610 0.970267 16 1 0 2.286704 -0.749620 1.729571 17 1 0 2.631939 0.966202 1.468769 18 1 0 3.373147 -0.258416 0.425235 19 8 0 1.137261 -1.220326 -0.530981 20 8 0 -1.601988 -0.655528 -0.616678 21 8 0 -1.542959 -1.810709 0.257444 22 1 0 -0.603873 -2.044498 0.179379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.092064 1.762980 0.000000 4 H 1.089728 1.769354 1.774424 0.000000 5 C 1.523813 2.164314 2.166931 2.157319 0.000000 6 C 2.528438 2.787722 2.763128 3.477483 1.545845 7 H 3.456992 3.745519 3.780226 4.284355 2.150947 8 H 2.742985 2.554453 3.075111 3.747492 2.157880 9 C 3.087834 3.465487 2.748091 4.071280 2.564336 10 H 2.434579 3.476880 2.335559 2.674820 1.956647 11 C 4.108379 4.189729 3.631045 5.158660 3.871289 12 H 3.972418 3.775235 3.575515 5.045098 3.994301 13 H 4.979630 5.029101 4.624617 6.039391 4.491722 14 H 4.612471 4.788525 3.906130 5.592213 4.562556 15 C 2.509628 2.768798 3.462866 2.749561 1.519915 16 H 3.456752 3.780891 4.296022 3.730631 2.155667 17 H 2.792616 2.608092 3.787209 3.149328 2.160154 18 H 2.726045 3.075521 3.734399 2.514192 2.153975 19 O 2.415897 3.365098 2.711389 2.648041 1.435552 20 O 3.647688 4.322064 3.159892 4.423592 3.053451 21 O 4.463008 5.185137 4.245340 5.132986 3.422950 22 H 4.020545 4.830797 3.972993 4.550262 2.862926 6 7 8 9 10 6 C 0.000000 7 H 1.096706 0.000000 8 H 1.090726 1.752232 0.000000 9 C 1.490000 2.127863 2.108844 0.000000 10 H 2.764506 3.225134 3.701333 2.823070 0.000000 11 C 2.617113 3.173809 2.684604 1.486652 4.234526 12 H 2.826870 3.540282 2.483547 2.135276 4.704963 13 H 3.043795 3.252098 3.064161 2.143301 4.938800 14 H 3.501107 4.092448 3.683983 2.130714 4.524924 15 C 2.505008 2.639957 2.756525 3.866082 3.174662 16 H 2.750246 2.427559 3.136890 4.116639 3.512392 17 H 2.738551 2.942874 2.540791 4.171039 4.047308 18 H 3.460053 3.660587 3.744446 4.697139 3.386343 19 O 2.445212 2.710400 3.372881 2.979752 0.960075 20 O 2.442019 2.784120 3.329388 1.347995 2.388470 21 O 2.838573 2.606128 3.841775 2.324227 2.769405 22 H 2.689445 2.439963 3.767989 2.612045 2.146722 11 12 13 14 15 11 C 0.000000 12 H 1.089940 0.000000 13 H 1.098275 1.765151 0.000000 14 H 1.089280 1.773587 1.763172 0.000000 15 C 5.074836 5.076314 5.526153 5.900513 0.000000 16 H 5.354823 5.501552 5.620558 6.221067 1.089856 17 H 5.142118 4.933336 5.552974 6.052561 1.090026 18 H 5.960369 5.948546 6.501126 6.701561 1.089321 19 O 4.453632 4.862517 5.039029 4.943873 2.354339 20 O 2.406968 3.287213 2.919395 2.547887 4.420002 21 O 3.403601 4.329678 3.518288 3.707834 4.463458 22 H 3.938834 4.728450 4.178563 4.339929 3.780547 16 17 18 19 20 16 H 0.000000 17 H 1.769534 0.000000 18 H 1.767182 1.771452 0.000000 19 O 2.579318 3.318730 2.615111 0.000000 20 O 4.542650 4.990515 5.098554 2.798183 0.000000 21 O 4.237852 5.158325 5.158088 2.855477 1.449834 22 H 3.526364 4.604055 4.366603 2.053149 1.886579 21 22 21 O 0.000000 22 H 0.970893 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555738 -1.070208 1.134712 2 1 0 1.736541 -2.073149 0.747573 3 1 0 0.699110 -1.122847 1.810004 4 1 0 2.431537 -0.754806 1.701284 5 6 0 1.287381 -0.093853 -0.004024 6 6 0 0.026331 -0.505255 -0.797835 7 1 0 -0.056669 0.162807 -1.663611 8 1 0 0.177365 -1.509513 -1.195753 9 6 0 -1.246569 -0.486960 -0.023567 10 1 0 0.602001 1.161117 1.331555 11 6 0 -2.309620 -1.513632 -0.184819 12 1 0 -1.881303 -2.514544 -0.236690 13 1 0 -2.881386 -1.349993 -1.108135 14 1 0 -3.013074 -1.472503 0.645839 15 6 0 2.477754 -0.011510 -0.945499 16 1 0 2.300555 0.740735 -1.713948 17 1 0 2.649119 -0.971238 -1.433055 18 1 0 3.375026 0.266022 -0.393686 19 8 0 1.125865 1.228905 0.529860 20 8 0 -1.612113 0.654979 0.592423 21 8 0 -1.548035 1.801933 -0.292116 22 1 0 -0.610651 2.039880 -0.206517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858420 1.1862544 0.9788640 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2302753653 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.2157198549 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000013 0.000015 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -462.035447577 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000413 0.000009818 -0.000003819 2 1 0.000000712 0.000000803 -0.000000375 3 1 -0.000002821 -0.000001159 0.000000313 4 1 0.000001552 -0.000001822 0.000002190 5 6 -0.000006961 -0.000038338 0.000004383 6 6 0.000011173 0.000010899 -0.000010592 7 1 -0.000005500 -0.000001567 0.000003972 8 1 -0.000000391 0.000000038 0.000002585 9 6 0.000013649 -0.000003757 -0.000005351 10 1 0.000000442 -0.000006282 0.000000674 11 6 -0.000009333 0.000007951 -0.000002908 12 1 0.000000587 -0.000001044 -0.000002644 13 1 0.000000280 -0.000003421 0.000001195 14 1 -0.000000098 0.000000770 -0.000001030 15 6 0.000002877 0.000003976 0.000001165 16 1 -0.000001471 -0.000000984 0.000001471 17 1 0.000000525 0.000001448 0.000002436 18 1 0.000002015 0.000001821 0.000002377 19 8 -0.000001629 0.000029931 0.000001837 20 8 -0.000673497 0.013070709 -0.009886318 21 8 0.000663949 -0.013083955 0.009892306 22 1 0.000004353 0.000004164 -0.000003868 ------------------------------------------------------------------- Cartesian Forces: Max 0.013083955 RMS 0.002856487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016410379 RMS 0.001624875 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 DE= -3.43D-08 DEPred=-2.56D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.17D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00243 0.00307 0.00361 0.00496 0.00821 Eigenvalues --- 0.01051 0.01063 0.02175 0.04127 0.04543 Eigenvalues --- 0.05435 0.05493 0.05577 0.05599 0.05618 Eigenvalues --- 0.05676 0.06721 0.07227 0.07298 0.09092 Eigenvalues --- 0.09724 0.14064 0.15747 0.15896 0.15982 Eigenvalues --- 0.15999 0.16001 0.16004 0.16012 0.16037 Eigenvalues --- 0.16192 0.16483 0.16673 0.18375 0.19712 Eigenvalues --- 0.23292 0.24295 0.25992 0.29148 0.29845 Eigenvalues --- 0.31406 0.32960 0.33203 0.33462 0.33987 Eigenvalues --- 0.34070 0.34104 0.34118 0.34151 0.34181 Eigenvalues --- 0.34202 0.34222 0.34649 0.36821 0.39865 Eigenvalues --- 0.43723 0.50337 0.52842 0.529771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.52002658D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49446 -0.40211 -0.32315 0.22942 0.00138 Iteration 1 RMS(Cart)= 0.00038769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R2 2.06370 0.00000 0.00001 0.00000 0.00001 2.06371 R3 2.05929 0.00000 0.00001 0.00000 0.00000 2.05929 R4 2.87959 0.00001 0.00001 0.00001 0.00002 2.87961 R5 2.92122 -0.00001 -0.00003 0.00001 -0.00002 2.92120 R6 2.87222 0.00001 0.00001 0.00000 0.00001 2.87224 R7 2.71280 -0.00002 0.00001 -0.00005 -0.00004 2.71276 R8 2.07247 0.00000 0.00001 0.00000 0.00001 2.07248 R9 2.06117 0.00000 0.00001 -0.00001 0.00000 2.06117 R10 2.81569 0.00000 -0.00002 0.00001 -0.00002 2.81567 R11 2.80937 0.00001 0.00002 0.00000 0.00003 2.80939 R12 2.54734 0.00001 0.00007 -0.00002 0.00005 2.54739 R13 1.81428 0.00000 0.00000 0.00000 -0.00001 1.81427 R14 2.05969 0.00000 0.00001 -0.00001 0.00000 2.05969 R15 2.07544 0.00000 0.00001 -0.00001 0.00001 2.07544 R16 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R17 2.05953 0.00000 0.00001 0.00000 0.00000 2.05953 R18 2.05985 0.00000 0.00001 -0.00001 0.00000 2.05985 R19 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R20 2.73979 0.01641 0.00000 0.00000 0.00000 2.73979 R21 1.83472 0.00000 0.00002 0.00000 0.00001 1.83474 A1 1.88110 0.00000 -0.00001 0.00001 0.00000 1.88110 A2 1.89401 0.00000 -0.00001 0.00000 0.00000 1.89401 A3 1.93189 0.00000 0.00003 0.00000 0.00003 1.93191 A4 1.89956 0.00000 0.00001 0.00001 0.00002 1.89958 A5 1.93354 0.00000 -0.00002 -0.00001 -0.00003 1.93351 A6 1.92263 0.00000 -0.00001 -0.00001 -0.00002 1.92261 A7 1.93573 0.00000 0.00000 -0.00003 -0.00003 1.93570 A8 1.93872 0.00000 0.00003 -0.00002 0.00001 1.93874 A9 1.90952 0.00000 -0.00004 0.00001 -0.00002 1.90950 A10 1.91265 0.00000 0.00000 0.00000 0.00001 1.91265 A11 1.92241 0.00000 -0.00002 0.00002 0.00001 1.92242 A12 1.84270 0.00000 0.00002 0.00001 0.00003 1.84273 A13 1.88074 0.00000 0.00002 0.00002 0.00004 1.88078 A14 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A15 2.01174 0.00000 0.00002 0.00000 0.00002 2.01176 A16 1.85807 0.00000 -0.00001 0.00000 -0.00002 1.85806 A17 1.91568 0.00000 -0.00005 -0.00001 -0.00006 1.91562 A18 1.89566 0.00000 0.00003 -0.00001 0.00001 1.89567 A19 2.14842 0.00000 0.00004 -0.00002 0.00002 2.14844 A20 2.07091 0.00001 0.00002 0.00003 0.00005 2.07096 A21 2.02716 0.00000 -0.00006 -0.00003 -0.00009 2.02707 A22 1.93729 0.00000 0.00000 -0.00003 -0.00003 1.93726 A23 1.93966 0.00000 -0.00001 0.00000 0.00000 1.93966 A24 1.93157 0.00000 0.00002 0.00000 0.00002 1.93159 A25 1.87696 0.00000 0.00001 0.00001 0.00002 1.87697 A26 1.90154 0.00000 -0.00002 0.00000 -0.00002 1.90152 A27 1.87472 0.00000 0.00001 0.00001 0.00001 1.87473 A28 1.92496 0.00000 -0.00002 -0.00001 -0.00002 1.92494 A29 1.93102 0.00000 0.00001 0.00000 0.00000 1.93103 A30 1.92317 0.00000 0.00003 0.00001 0.00004 1.92321 A31 1.89431 0.00000 -0.00001 0.00000 -0.00001 1.89430 A32 1.89151 0.00000 0.00000 0.00000 0.00000 1.89152 A33 1.89801 0.00000 -0.00001 0.00000 -0.00001 1.89800 A34 1.88271 0.00001 0.00007 0.00002 0.00009 1.88280 A35 1.95993 0.00002 0.00012 0.00001 0.00013 1.96005 A36 1.75459 -0.00001 0.00002 -0.00009 -0.00007 1.75452 D1 1.07207 0.00000 0.00013 -0.00001 0.00012 1.07220 D2 -1.05953 0.00000 0.00011 0.00002 0.00013 -1.05941 D3 -3.08701 0.00000 0.00009 0.00000 0.00009 -3.08692 D4 -1.01362 0.00000 0.00014 -0.00002 0.00012 -1.01350 D5 3.13796 0.00000 0.00012 0.00001 0.00013 3.13809 D6 1.11049 0.00000 0.00009 0.00000 0.00009 1.11058 D7 -3.11636 0.00000 0.00014 -0.00002 0.00012 -3.11624 D8 1.03522 0.00000 0.00012 0.00001 0.00013 1.03534 D9 -0.99226 0.00000 0.00009 0.00000 0.00009 -0.99217 D10 -3.03640 0.00000 0.00012 0.00015 0.00027 -3.03613 D11 -1.03004 0.00000 0.00011 0.00016 0.00027 -1.02977 D12 1.10115 0.00000 0.00016 0.00014 0.00030 1.10146 D13 -0.88966 0.00000 0.00016 0.00011 0.00027 -0.88939 D14 1.11670 0.00000 0.00015 0.00012 0.00027 1.11696 D15 -3.03530 0.00000 0.00020 0.00010 0.00030 -3.03499 D16 1.13025 0.00000 0.00018 0.00014 0.00031 1.13057 D17 3.13661 0.00000 0.00017 0.00015 0.00032 3.13693 D18 -1.01538 0.00000 0.00022 0.00013 0.00035 -1.01503 D19 -3.07211 0.00000 0.00011 0.00004 0.00015 -3.07195 D20 1.11500 0.00000 0.00013 0.00005 0.00018 1.11518 D21 -0.98453 0.00000 0.00012 0.00004 0.00017 -0.98436 D22 1.06611 0.00000 0.00009 0.00009 0.00018 1.06630 D23 -1.02996 0.00000 0.00011 0.00010 0.00021 -1.02975 D24 -3.12950 0.00000 0.00010 0.00009 0.00020 -3.12930 D25 -1.00388 0.00000 0.00010 0.00006 0.00016 -1.00372 D26 -3.09995 0.00000 0.00012 0.00007 0.00018 -3.09977 D27 1.08370 0.00000 0.00011 0.00006 0.00017 1.08387 D28 -0.71956 0.00000 0.00018 -0.00005 0.00013 -0.71943 D29 1.41255 0.00000 0.00014 -0.00006 0.00007 1.41262 D30 -2.80717 0.00000 0.00014 -0.00004 0.00010 -2.80707 D31 -2.46298 0.00000 0.00027 0.00007 0.00034 -2.46263 D32 0.97771 0.00000 0.00028 0.00014 0.00043 0.97814 D33 1.69328 0.00000 0.00028 0.00005 0.00032 1.69360 D34 -1.14922 0.00000 0.00029 0.00012 0.00041 -1.14881 D35 -0.33165 0.00000 0.00031 0.00006 0.00037 -0.33128 D36 3.10904 0.00000 0.00032 0.00014 0.00046 3.10950 D37 0.75912 0.00000 0.00006 0.00007 0.00012 0.75924 D38 -1.32893 0.00000 0.00005 0.00007 0.00012 -1.32881 D39 2.87279 0.00000 0.00004 0.00005 0.00009 2.87288 D40 -2.67466 0.00000 0.00006 0.00000 0.00006 -2.67460 D41 1.52047 0.00000 0.00006 0.00000 0.00006 1.52053 D42 -0.56099 0.00000 0.00004 -0.00001 0.00003 -0.56096 D43 0.86442 -0.00001 -0.00063 -0.00024 -0.00087 0.86356 D44 -1.99859 -0.00001 -0.00063 -0.00017 -0.00080 -1.99939 D45 -1.47915 0.00000 0.00020 0.00005 0.00024 -1.47891 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-9.963227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5238 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5458 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5199 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0967 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.49 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4867 -DE/DX = 0.0 ! ! R12 R(9,20) 1.348 -DE/DX = 0.0 ! ! R13 R(10,19) 0.9601 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(15,17) 1.09 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4498 -DE/DX = 0.0164 ! ! R21 R(21,22) 0.9709 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7788 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.519 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.689 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8367 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7837 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1587 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9092 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.0806 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.4074 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.5866 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1462 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.5788 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7585 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.6276 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2644 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4597 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7605 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6131 -DE/DX = 0.0 ! ! A19 A(6,9,11) 123.0952 -DE/DX = 0.0 ! ! A20 A(6,9,20) 118.6544 -DE/DX = 0.0 ! ! A21 A(11,9,20) 116.1477 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.9986 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.1343 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6708 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.5417 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.9502 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.4134 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.2923 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6395 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.1898 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5359 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3758 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.748 -DE/DX = 0.0 ! ! A34 A(5,19,10) 107.8715 -DE/DX = 0.0 ! ! A35 A(9,20,21) 112.2957 -DE/DX = 0.0 ! ! A36 A(20,21,22) 100.5307 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 61.4253 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -60.7068 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -176.8725 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.0759 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.7919 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 63.6262 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.5543 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 59.3135 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -56.8522 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -173.9728 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -59.0171 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 63.0913 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -50.9739 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 63.9819 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -173.9097 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 64.7587 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 179.7145 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.1771 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.0187 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 63.885 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -56.4094 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.0838 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.0126 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.307 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -57.5179 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.6142 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 62.0914 -DE/DX = 0.0 ! ! D28 D(1,5,19,10) -41.2277 -DE/DX = 0.0 ! ! D29 D(6,5,19,10) 80.933 -DE/DX = 0.0 ! ! D30 D(15,5,19,10) -160.8391 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -141.1181 -DE/DX = 0.0 ! ! D32 D(5,6,9,20) 56.0188 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 97.0176 -DE/DX = 0.0 ! ! D34 D(7,6,9,20) -65.8455 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -19.0019 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) 178.135 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 43.4942 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -76.1422 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 164.5985 -DE/DX = 0.0 ! ! D40 D(20,9,11,12) -153.2468 -DE/DX = 0.0 ! ! D41 D(20,9,11,13) 87.1167 -DE/DX = 0.0 ! ! D42 D(20,9,11,14) -32.1426 -DE/DX = 0.0 ! ! D43 D(6,9,20,21) 49.5278 -DE/DX = 0.0 ! ! D44 D(11,9,20,21) -114.5105 -DE/DX = 0.0 ! ! D45 D(9,20,21,22) -84.7491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565039 1.086012 -1.109229 2 1 0 1.738140 2.085814 -0.710620 3 1 0 0.715313 1.142114 -1.792910 4 1 0 2.447842 0.779183 -1.669605 5 6 0 1.288381 0.097796 0.017223 6 6 0 0.017632 0.497067 0.801706 7 1 0 -0.071957 -0.179589 1.660120 8 1 0 0.160849 1.497976 1.210794 9 6 0 -1.247050 0.481716 0.014024 10 1 0 0.621541 -1.146680 -1.337426 11 6 0 -2.315458 1.503016 0.173982 12 1 0 -1.891354 2.504893 0.239927 13 1 0 -2.896221 1.328472 1.089655 14 1 0 -3.010058 1.467394 -0.664346 15 6 0 2.469164 0.010610 0.970267 16 1 0 2.286704 -0.749620 1.729571 17 1 0 2.631939 0.966202 1.468769 18 1 0 3.373147 -0.258416 0.425235 19 8 0 1.137261 -1.220326 -0.530981 20 8 0 -1.601988 -0.655528 -0.616678 21 8 0 -1.542959 -1.810709 0.257444 22 1 0 -0.603873 -2.044498 0.179379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.092064 1.762980 0.000000 4 H 1.089728 1.769354 1.774424 0.000000 5 C 1.523813 2.164314 2.166931 2.157319 0.000000 6 C 2.528438 2.787722 2.763128 3.477483 1.545845 7 H 3.456992 3.745519 3.780226 4.284355 2.150947 8 H 2.742985 2.554453 3.075111 3.747492 2.157880 9 C 3.087834 3.465487 2.748091 4.071280 2.564336 10 H 2.434579 3.476880 2.335559 2.674820 1.956647 11 C 4.108379 4.189729 3.631045 5.158660 3.871289 12 H 3.972418 3.775235 3.575515 5.045098 3.994301 13 H 4.979630 5.029101 4.624617 6.039391 4.491722 14 H 4.612471 4.788525 3.906130 5.592213 4.562556 15 C 2.509628 2.768798 3.462866 2.749561 1.519915 16 H 3.456752 3.780891 4.296022 3.730631 2.155667 17 H 2.792616 2.608092 3.787209 3.149328 2.160154 18 H 2.726045 3.075521 3.734399 2.514192 2.153975 19 O 2.415897 3.365098 2.711389 2.648041 1.435552 20 O 3.647688 4.322064 3.159892 4.423592 3.053451 21 O 4.463008 5.185137 4.245340 5.132986 3.422950 22 H 4.020545 4.830797 3.972993 4.550262 2.862926 6 7 8 9 10 6 C 0.000000 7 H 1.096706 0.000000 8 H 1.090726 1.752232 0.000000 9 C 1.490000 2.127863 2.108844 0.000000 10 H 2.764506 3.225134 3.701333 2.823070 0.000000 11 C 2.617113 3.173809 2.684604 1.486652 4.234526 12 H 2.826870 3.540282 2.483547 2.135276 4.704963 13 H 3.043795 3.252098 3.064161 2.143301 4.938800 14 H 3.501107 4.092448 3.683983 2.130714 4.524924 15 C 2.505008 2.639957 2.756525 3.866082 3.174662 16 H 2.750246 2.427559 3.136890 4.116639 3.512392 17 H 2.738551 2.942874 2.540791 4.171039 4.047308 18 H 3.460053 3.660587 3.744446 4.697139 3.386343 19 O 2.445212 2.710400 3.372881 2.979752 0.960075 20 O 2.442019 2.784120 3.329388 1.347995 2.388470 21 O 2.838573 2.606128 3.841775 2.324227 2.769405 22 H 2.689445 2.439963 3.767989 2.612045 2.146722 11 12 13 14 15 11 C 0.000000 12 H 1.089940 0.000000 13 H 1.098275 1.765151 0.000000 14 H 1.089280 1.773587 1.763172 0.000000 15 C 5.074836 5.076314 5.526153 5.900513 0.000000 16 H 5.354823 5.501552 5.620558 6.221067 1.089856 17 H 5.142118 4.933336 5.552974 6.052561 1.090026 18 H 5.960369 5.948546 6.501126 6.701561 1.089321 19 O 4.453632 4.862517 5.039029 4.943873 2.354339 20 O 2.406968 3.287213 2.919395 2.547887 4.420002 21 O 3.403601 4.329678 3.518288 3.707834 4.463458 22 H 3.938834 4.728450 4.178563 4.339929 3.780547 16 17 18 19 20 16 H 0.000000 17 H 1.769534 0.000000 18 H 1.767182 1.771452 0.000000 19 O 2.579318 3.318730 2.615111 0.000000 20 O 4.542650 4.990515 5.098554 2.798183 0.000000 21 O 4.237852 5.158325 5.158088 2.855477 1.449834 22 H 3.526364 4.604055 4.366603 2.053149 1.886579 21 22 21 O 0.000000 22 H 0.970893 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555738 -1.070208 1.134712 2 1 0 1.736541 -2.073149 0.747573 3 1 0 0.699110 -1.122847 1.810004 4 1 0 2.431537 -0.754806 1.701284 5 6 0 1.287381 -0.093853 -0.004024 6 6 0 0.026331 -0.505255 -0.797835 7 1 0 -0.056669 0.162807 -1.663611 8 1 0 0.177365 -1.509513 -1.195753 9 6 0 -1.246569 -0.486960 -0.023567 10 1 0 0.602001 1.161117 1.331555 11 6 0 -2.309620 -1.513632 -0.184819 12 1 0 -1.881303 -2.514544 -0.236690 13 1 0 -2.881386 -1.349993 -1.108135 14 1 0 -3.013074 -1.472503 0.645839 15 6 0 2.477754 -0.011510 -0.945499 16 1 0 2.300555 0.740735 -1.713948 17 1 0 2.649119 -0.971238 -1.433055 18 1 0 3.375026 0.266022 -0.393686 19 8 0 1.125865 1.228905 0.529860 20 8 0 -1.612113 0.654979 0.592423 21 8 0 -1.548035 1.801933 -0.292116 22 1 0 -0.610651 2.039880 -0.206517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858420 1.1862544 0.9788640 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32096 -19.29464 -19.26455 -10.35906 -10.34655 Alpha occ. eigenvalues -- -10.29424 -10.28685 -10.28429 -10.27944 -1.23480 Alpha occ. eigenvalues -- -1.14076 -1.03414 -0.91287 -0.86104 -0.80642 Alpha occ. eigenvalues -- -0.80245 -0.69398 -0.67347 -0.62125 -0.59000 Alpha occ. eigenvalues -- -0.57963 -0.56442 -0.54987 -0.53254 -0.50770 Alpha occ. eigenvalues -- -0.49801 -0.48933 -0.48252 -0.47766 -0.46490 Alpha occ. eigenvalues -- -0.45489 -0.44734 -0.42397 -0.38429 -0.38292 Alpha occ. eigenvalues -- -0.37373 -0.26087 Alpha virt. eigenvalues -- 0.02656 0.03397 0.03553 0.04174 0.05062 Alpha virt. eigenvalues -- 0.05287 0.05686 0.05760 0.06111 0.07514 Alpha virt. eigenvalues -- 0.07668 0.07896 0.08472 0.09622 0.10551 Alpha virt. eigenvalues -- 0.10751 0.11367 0.11486 0.11694 0.11937 Alpha virt. eigenvalues -- 0.12608 0.12979 0.13214 0.13898 0.14467 Alpha virt. eigenvalues -- 0.14533 0.14693 0.14876 0.15772 0.16180 Alpha virt. eigenvalues -- 0.17050 0.17224 0.17762 0.18600 0.18941 Alpha virt. eigenvalues -- 0.19564 0.20143 0.20678 0.20867 0.21614 Alpha virt. eigenvalues -- 0.22369 0.22610 0.23348 0.23532 0.23807 Alpha virt. eigenvalues -- 0.24058 0.24453 0.25251 0.25860 0.26281 Alpha virt. eigenvalues -- 0.26721 0.27414 0.27834 0.28416 0.29032 Alpha virt. eigenvalues -- 0.29095 0.29354 0.30268 0.30485 0.31374 Alpha virt. eigenvalues -- 0.31625 0.31817 0.32390 0.32942 0.33576 Alpha virt. eigenvalues -- 0.34021 0.34511 0.34868 0.34935 0.35967 Alpha virt. eigenvalues -- 0.36205 0.36560 0.37194 0.37438 0.37843 Alpha virt. eigenvalues -- 0.38097 0.38545 0.38906 0.38996 0.39769 Alpha virt. eigenvalues -- 0.40239 0.41003 0.41432 0.41762 0.42214 Alpha virt. eigenvalues -- 0.42307 0.42988 0.43440 0.44001 0.44366 Alpha virt. eigenvalues -- 0.44545 0.45170 0.45592 0.46357 0.46542 Alpha virt. eigenvalues -- 0.46988 0.47587 0.47963 0.48499 0.49002 Alpha virt. eigenvalues -- 0.49435 0.49757 0.50739 0.51034 0.51349 Alpha virt. eigenvalues -- 0.51597 0.51784 0.52394 0.53139 0.53431 Alpha virt. eigenvalues -- 0.53932 0.54137 0.54226 0.54941 0.55658 Alpha virt. eigenvalues -- 0.55933 0.56652 0.56793 0.57896 0.58569 Alpha virt. eigenvalues -- 0.59383 0.59692 0.60426 0.60741 0.61155 Alpha virt. eigenvalues -- 0.61465 0.62350 0.62794 0.63200 0.63842 Alpha virt. eigenvalues -- 0.64151 0.65156 0.66402 0.67072 0.67757 Alpha virt. eigenvalues -- 0.68031 0.69206 0.69978 0.70026 0.71198 Alpha virt. eigenvalues -- 0.71849 0.72922 0.73467 0.73750 0.74807 Alpha virt. eigenvalues -- 0.75524 0.75840 0.76032 0.76633 0.76906 Alpha virt. eigenvalues -- 0.78016 0.78292 0.78650 0.80359 0.80659 Alpha virt. eigenvalues -- 0.80827 0.81637 0.82652 0.83072 0.83829 Alpha virt. eigenvalues -- 0.84428 0.85020 0.86410 0.86422 0.87049 Alpha virt. eigenvalues -- 0.87348 0.88133 0.88265 0.88935 0.89330 Alpha virt. eigenvalues -- 0.90247 0.90746 0.91607 0.92326 0.92583 Alpha virt. eigenvalues -- 0.93138 0.94033 0.94549 0.94897 0.95527 Alpha virt. eigenvalues -- 0.96055 0.96499 0.96935 0.97612 0.98149 Alpha virt. eigenvalues -- 0.98586 1.00080 1.00451 1.00823 1.01176 Alpha virt. eigenvalues -- 1.02142 1.02390 1.03012 1.03278 1.04353 Alpha virt. eigenvalues -- 1.05375 1.05602 1.06756 1.07465 1.07841 Alpha virt. eigenvalues -- 1.08166 1.08559 1.09536 1.10379 1.10758 Alpha virt. eigenvalues -- 1.11091 1.11586 1.13131 1.13597 1.14116 Alpha virt. eigenvalues -- 1.14910 1.15057 1.15622 1.16213 1.16349 Alpha virt. eigenvalues -- 1.17515 1.18074 1.18865 1.19378 1.20222 Alpha virt. eigenvalues -- 1.20808 1.21825 1.22538 1.23263 1.23667 Alpha virt. eigenvalues -- 1.24298 1.24900 1.25771 1.26426 1.26884 Alpha virt. eigenvalues -- 1.27960 1.28403 1.29409 1.29668 1.30674 Alpha virt. eigenvalues -- 1.31079 1.32140 1.33109 1.33639 1.34185 Alpha virt. eigenvalues -- 1.34260 1.36296 1.37236 1.37893 1.38800 Alpha virt. eigenvalues -- 1.39143 1.39882 1.40809 1.41672 1.42238 Alpha virt. eigenvalues -- 1.43265 1.43980 1.44614 1.45233 1.45822 Alpha virt. eigenvalues -- 1.46513 1.46752 1.47721 1.48431 1.48850 Alpha virt. eigenvalues -- 1.49792 1.49962 1.50633 1.51595 1.52419 Alpha virt. eigenvalues -- 1.53547 1.54265 1.55001 1.55757 1.56522 Alpha virt. eigenvalues -- 1.56968 1.57712 1.57834 1.58757 1.59213 Alpha virt. eigenvalues -- 1.59446 1.60978 1.61478 1.61700 1.62070 Alpha virt. eigenvalues -- 1.62716 1.63913 1.64446 1.64644 1.65566 Alpha virt. eigenvalues -- 1.66199 1.66836 1.67422 1.67811 1.68600 Alpha virt. eigenvalues -- 1.69738 1.70938 1.71390 1.71874 1.72755 Alpha virt. eigenvalues -- 1.74114 1.74453 1.74626 1.75090 1.75848 Alpha virt. eigenvalues -- 1.76591 1.77246 1.77590 1.78339 1.79744 Alpha virt. eigenvalues -- 1.80588 1.81077 1.81253 1.82802 1.83619 Alpha virt. eigenvalues -- 1.84606 1.85627 1.87092 1.87195 1.88091 Alpha virt. eigenvalues -- 1.88988 1.90164 1.90884 1.91668 1.92518 Alpha virt. eigenvalues -- 1.93888 1.94355 1.95498 1.95683 1.97530 Alpha virt. eigenvalues -- 1.97768 1.99082 2.00481 2.00960 2.01914 Alpha virt. eigenvalues -- 2.02486 2.02908 2.03579 2.04930 2.05447 Alpha virt. eigenvalues -- 2.06068 2.07967 2.08638 2.10343 2.11076 Alpha virt. eigenvalues -- 2.11870 2.12609 2.13788 2.14261 2.14543 Alpha virt. eigenvalues -- 2.15162 2.15920 2.17243 2.17515 2.19133 Alpha virt. eigenvalues -- 2.20556 2.21473 2.22638 2.23336 2.24035 Alpha virt. eigenvalues -- 2.24741 2.26579 2.28042 2.28786 2.29852 Alpha virt. eigenvalues -- 2.31212 2.32186 2.33318 2.33976 2.35237 Alpha virt. eigenvalues -- 2.36967 2.38131 2.39735 2.39970 2.42957 Alpha virt. eigenvalues -- 2.43258 2.45514 2.47120 2.49232 2.49573 Alpha virt. eigenvalues -- 2.51439 2.52736 2.54277 2.56064 2.57411 Alpha virt. eigenvalues -- 2.59066 2.61732 2.64640 2.65057 2.65993 Alpha virt. eigenvalues -- 2.66996 2.69177 2.72095 2.74238 2.74416 Alpha virt. eigenvalues -- 2.77420 2.79682 2.80565 2.82880 2.83964 Alpha virt. eigenvalues -- 2.84569 2.87065 2.90025 2.92608 2.95545 Alpha virt. eigenvalues -- 2.96453 2.98398 3.00162 3.00579 3.02426 Alpha virt. eigenvalues -- 3.04060 3.05236 3.06275 3.09170 3.09607 Alpha virt. eigenvalues -- 3.10873 3.11400 3.14141 3.17590 3.20032 Alpha virt. eigenvalues -- 3.22425 3.23253 3.25481 3.27441 3.28293 Alpha virt. eigenvalues -- 3.29079 3.30246 3.31436 3.33164 3.34914 Alpha virt. eigenvalues -- 3.36763 3.38518 3.39397 3.40806 3.42279 Alpha virt. eigenvalues -- 3.43221 3.43756 3.44579 3.45643 3.46937 Alpha virt. eigenvalues -- 3.48380 3.49147 3.49305 3.51664 3.52852 Alpha virt. eigenvalues -- 3.54579 3.55559 3.56527 3.57073 3.58456 Alpha virt. eigenvalues -- 3.59444 3.59550 3.61468 3.62087 3.63150 Alpha virt. eigenvalues -- 3.63615 3.65717 3.67491 3.68163 3.68832 Alpha virt. eigenvalues -- 3.69826 3.70449 3.71765 3.72197 3.73624 Alpha virt. eigenvalues -- 3.74988 3.75714 3.77269 3.78086 3.79771 Alpha virt. eigenvalues -- 3.80333 3.81472 3.82078 3.82948 3.85324 Alpha virt. eigenvalues -- 3.86365 3.87026 3.88046 3.88718 3.89650 Alpha virt. eigenvalues -- 3.90807 3.92617 3.94535 3.94921 3.96805 Alpha virt. eigenvalues -- 3.97006 3.99174 3.99988 4.01140 4.02161 Alpha virt. eigenvalues -- 4.02957 4.04371 4.04939 4.05426 4.07274 Alpha virt. eigenvalues -- 4.08288 4.09171 4.10149 4.11363 4.12672 Alpha virt. eigenvalues -- 4.12904 4.14538 4.15652 4.17694 4.18208 Alpha virt. eigenvalues -- 4.21474 4.22020 4.22599 4.24278 4.25420 Alpha virt. eigenvalues -- 4.25902 4.27606 4.28050 4.30952 4.31053 Alpha virt. eigenvalues -- 4.33314 4.35012 4.35606 4.38276 4.39265 Alpha virt. eigenvalues -- 4.40988 4.43169 4.43780 4.43992 4.45767 Alpha virt. eigenvalues -- 4.47527 4.48516 4.49905 4.51339 4.52691 Alpha virt. eigenvalues -- 4.52720 4.53445 4.56688 4.57012 4.58734 Alpha virt. eigenvalues -- 4.59569 4.60825 4.61951 4.62898 4.63970 Alpha virt. eigenvalues -- 4.64142 4.66240 4.68132 4.70310 4.72180 Alpha virt. eigenvalues -- 4.73291 4.74367 4.76311 4.77467 4.77953 Alpha virt. eigenvalues -- 4.79268 4.80379 4.82188 4.83302 4.85970 Alpha virt. eigenvalues -- 4.87099 4.89811 4.90817 4.91784 4.93355 Alpha virt. eigenvalues -- 4.94789 4.96767 4.97513 4.99362 5.00867 Alpha virt. eigenvalues -- 5.01683 5.03250 5.06227 5.07029 5.07803 Alpha virt. eigenvalues -- 5.08580 5.11805 5.12444 5.13427 5.14601 Alpha virt. eigenvalues -- 5.16211 5.18559 5.18957 5.20524 5.21141 Alpha virt. eigenvalues -- 5.21517 5.22747 5.24332 5.25432 5.25944 Alpha virt. eigenvalues -- 5.27776 5.30802 5.32692 5.33675 5.37102 Alpha virt. eigenvalues -- 5.37664 5.38949 5.40542 5.41022 5.43524 Alpha virt. eigenvalues -- 5.45639 5.48473 5.49077 5.50587 5.50950 Alpha virt. eigenvalues -- 5.53347 5.53846 5.57332 5.58720 5.60878 Alpha virt. eigenvalues -- 5.65143 5.66659 5.68970 5.69868 5.78531 Alpha virt. eigenvalues -- 5.82107 5.83074 5.84738 5.87507 5.89802 Alpha virt. eigenvalues -- 5.90936 5.92950 5.94577 5.96350 5.98118 Alpha virt. eigenvalues -- 6.00794 6.02056 6.05429 6.06950 6.12373 Alpha virt. eigenvalues -- 6.13739 6.16415 6.33442 6.38080 6.41984 Alpha virt. eigenvalues -- 6.48529 6.49917 6.52181 6.53831 6.55703 Alpha virt. eigenvalues -- 6.58354 6.60384 6.62799 6.64539 6.67200 Alpha virt. eigenvalues -- 6.68967 6.74710 6.77286 6.78815 6.79364 Alpha virt. eigenvalues -- 6.82034 6.88990 6.92738 6.94537 6.97757 Alpha virt. eigenvalues -- 7.01242 7.02968 7.05477 7.07310 7.11702 Alpha virt. eigenvalues -- 7.17645 7.18025 7.21260 7.24312 7.32100 Alpha virt. eigenvalues -- 7.39963 7.45646 7.51150 7.56252 7.62571 Alpha virt. eigenvalues -- 7.68356 7.74225 7.77467 7.97627 8.14111 Alpha virt. eigenvalues -- 8.34406 8.36624 15.04396 15.57076 16.62296 Alpha virt. eigenvalues -- 16.86565 17.55318 17.72354 18.20316 19.06434 Alpha virt. eigenvalues -- 20.20670 Beta occ. eigenvalues -- -19.31998 -19.29079 -19.26454 -10.35843 -10.33602 Beta occ. eigenvalues -- -10.29499 -10.28723 -10.28421 -10.27944 -1.22642 Beta occ. eigenvalues -- -1.14056 -1.02183 -0.91027 -0.85194 -0.80463 Beta occ. eigenvalues -- -0.80139 -0.68699 -0.66474 -0.61307 -0.58491 Beta occ. eigenvalues -- -0.57116 -0.55711 -0.54350 -0.52988 -0.49879 Beta occ. eigenvalues -- -0.49139 -0.48746 -0.47879 -0.47574 -0.46010 Beta occ. eigenvalues -- -0.45383 -0.44454 -0.42217 -0.37983 -0.37461 Beta occ. eigenvalues -- -0.36924 Beta virt. eigenvalues -- 0.01173 0.02781 0.03542 0.03769 0.04329 Beta virt. eigenvalues -- 0.05202 0.05644 0.05840 0.05929 0.06301 Beta virt. eigenvalues -- 0.07718 0.07882 0.08161 0.08735 0.10245 Beta virt. eigenvalues -- 0.10760 0.10984 0.11492 0.11739 0.11845 Beta virt. eigenvalues -- 0.12341 0.12722 0.13180 0.13357 0.14059 Beta virt. eigenvalues -- 0.14588 0.14620 0.14955 0.15097 0.15957 Beta virt. eigenvalues -- 0.16531 0.17175 0.17398 0.17849 0.18742 Beta virt. eigenvalues -- 0.19069 0.19861 0.20471 0.20811 0.21089 Beta virt. eigenvalues -- 0.21764 0.22691 0.22748 0.23471 0.23721 Beta virt. eigenvalues -- 0.23960 0.24227 0.24638 0.25435 0.26079 Beta virt. eigenvalues -- 0.26396 0.26857 0.27603 0.27945 0.28575 Beta virt. eigenvalues -- 0.29163 0.29475 0.29698 0.30398 0.30798 Beta virt. eigenvalues -- 0.31511 0.31880 0.32179 0.32457 0.33043 Beta virt. eigenvalues -- 0.33731 0.34122 0.34775 0.35032 0.35244 Beta virt. eigenvalues -- 0.36197 0.36446 0.36730 0.37482 0.37530 Beta virt. eigenvalues -- 0.38046 0.38175 0.38734 0.38971 0.39314 Beta virt. eigenvalues -- 0.39830 0.40352 0.41095 0.41564 0.42094 Beta virt. eigenvalues -- 0.42359 0.42469 0.43089 0.43644 0.44162 Beta virt. eigenvalues -- 0.44520 0.44663 0.45430 0.45712 0.46551 Beta virt. eigenvalues -- 0.46758 0.47145 0.47658 0.48040 0.48775 Beta virt. eigenvalues -- 0.49330 0.49532 0.49841 0.50867 0.51154 Beta virt. eigenvalues -- 0.51472 0.51660 0.51866 0.52536 0.53277 Beta virt. eigenvalues -- 0.53571 0.54025 0.54236 0.54281 0.55010 Beta virt. eigenvalues -- 0.55689 0.56189 0.56743 0.56960 0.58067 Beta virt. eigenvalues -- 0.58653 0.59492 0.59786 0.60519 0.60938 Beta virt. eigenvalues -- 0.61264 0.61550 0.62416 0.62962 0.63270 Beta virt. eigenvalues -- 0.63887 0.64213 0.65349 0.66524 0.67194 Beta virt. eigenvalues -- 0.67833 0.68133 0.69308 0.70065 0.70146 Beta virt. eigenvalues -- 0.71281 0.71921 0.73059 0.73527 0.73801 Beta virt. eigenvalues -- 0.74931 0.75514 0.75940 0.76159 0.76729 Beta virt. eigenvalues -- 0.76981 0.78154 0.78378 0.78675 0.80493 Beta virt. eigenvalues -- 0.80866 0.81019 0.81730 0.82724 0.83089 Beta virt. eigenvalues -- 0.83914 0.84524 0.85184 0.86459 0.86515 Beta virt. eigenvalues -- 0.87155 0.87452 0.88203 0.88334 0.89031 Beta virt. eigenvalues -- 0.89394 0.90322 0.90841 0.91694 0.92340 Beta virt. eigenvalues -- 0.92624 0.93216 0.94051 0.94685 0.95074 Beta virt. eigenvalues -- 0.95608 0.96171 0.96540 0.97096 0.97692 Beta virt. eigenvalues -- 0.98328 0.98629 1.00155 1.00560 1.00939 Beta virt. eigenvalues -- 1.01258 1.02278 1.02535 1.03103 1.03335 Beta virt. eigenvalues -- 1.04390 1.05555 1.05734 1.06826 1.07524 Beta virt. eigenvalues -- 1.07934 1.08251 1.08629 1.09648 1.10426 Beta virt. eigenvalues -- 1.10850 1.11176 1.11651 1.13152 1.13714 Beta virt. eigenvalues -- 1.14099 1.14956 1.15126 1.15718 1.16294 Beta virt. eigenvalues -- 1.16400 1.17684 1.18104 1.19037 1.19395 Beta virt. eigenvalues -- 1.20345 1.20846 1.21936 1.22596 1.23262 Beta virt. eigenvalues -- 1.23745 1.24509 1.24908 1.25785 1.26420 Beta virt. eigenvalues -- 1.26929 1.28071 1.28491 1.29399 1.29844 Beta virt. eigenvalues -- 1.30765 1.31111 1.32206 1.33173 1.33675 Beta virt. eigenvalues -- 1.34238 1.34510 1.36369 1.37359 1.37928 Beta virt. eigenvalues -- 1.38805 1.39183 1.40064 1.41011 1.41748 Beta virt. eigenvalues -- 1.42266 1.43385 1.44000 1.44717 1.45296 Beta virt. eigenvalues -- 1.45838 1.46514 1.46894 1.47780 1.48513 Beta virt. eigenvalues -- 1.48947 1.49931 1.50311 1.50749 1.51776 Beta virt. eigenvalues -- 1.52665 1.53675 1.54379 1.55173 1.55837 Beta virt. eigenvalues -- 1.56677 1.57016 1.57814 1.58018 1.58851 Beta virt. eigenvalues -- 1.59361 1.59637 1.61236 1.61595 1.61794 Beta virt. eigenvalues -- 1.62152 1.62874 1.64033 1.64577 1.64787 Beta virt. eigenvalues -- 1.65745 1.66321 1.66949 1.67561 1.67858 Beta virt. eigenvalues -- 1.68709 1.69978 1.70973 1.71475 1.72215 Beta virt. eigenvalues -- 1.72794 1.74191 1.74507 1.74700 1.75284 Beta virt. eigenvalues -- 1.75961 1.76755 1.77426 1.77763 1.78453 Beta virt. eigenvalues -- 1.79791 1.80756 1.81198 1.81364 1.82869 Beta virt. eigenvalues -- 1.83690 1.84647 1.86310 1.87207 1.87416 Beta virt. eigenvalues -- 1.88322 1.89063 1.90265 1.91004 1.91830 Beta virt. eigenvalues -- 1.92643 1.94078 1.94645 1.95677 1.95775 Beta virt. eigenvalues -- 1.97702 1.97868 1.99135 2.00572 2.01149 Beta virt. eigenvalues -- 2.01986 2.02655 2.03059 2.03682 2.04949 Beta virt. eigenvalues -- 2.05573 2.06147 2.08048 2.08745 2.10469 Beta virt. eigenvalues -- 2.11139 2.11935 2.12725 2.13909 2.14427 Beta virt. eigenvalues -- 2.14667 2.15364 2.15996 2.17495 2.17662 Beta virt. eigenvalues -- 2.19324 2.20643 2.21722 2.22878 2.23414 Beta virt. eigenvalues -- 2.24145 2.24986 2.26751 2.28095 2.29003 Beta virt. eigenvalues -- 2.29999 2.31337 2.32321 2.33620 2.34108 Beta virt. eigenvalues -- 2.35485 2.37060 2.38201 2.39928 2.40364 Beta virt. eigenvalues -- 2.43159 2.43509 2.45866 2.47414 2.49464 Beta virt. eigenvalues -- 2.49764 2.51673 2.52938 2.54468 2.56351 Beta virt. eigenvalues -- 2.57478 2.59264 2.61958 2.64826 2.65259 Beta virt. eigenvalues -- 2.66154 2.67176 2.69255 2.72261 2.74337 Beta virt. eigenvalues -- 2.74595 2.77610 2.79856 2.80818 2.83061 Beta virt. eigenvalues -- 2.84506 2.84890 2.87333 2.90439 2.92706 Beta virt. eigenvalues -- 2.95748 2.96875 2.98703 3.00362 3.00852 Beta virt. eigenvalues -- 3.02717 3.04265 3.05413 3.06505 3.09702 Beta virt. eigenvalues -- 3.09772 3.11138 3.11877 3.14546 3.17849 Beta virt. eigenvalues -- 3.20806 3.22875 3.24490 3.26231 3.27994 Beta virt. eigenvalues -- 3.28658 3.29786 3.30642 3.31680 3.33571 Beta virt. eigenvalues -- 3.35395 3.36996 3.38861 3.39665 3.41138 Beta virt. eigenvalues -- 3.42865 3.43457 3.43860 3.44766 3.46120 Beta virt. eigenvalues -- 3.47226 3.48633 3.49305 3.49656 3.52000 Beta virt. eigenvalues -- 3.53365 3.54760 3.55959 3.56836 3.57335 Beta virt. eigenvalues -- 3.58954 3.59570 3.59906 3.61668 3.62568 Beta virt. eigenvalues -- 3.63435 3.63907 3.66093 3.67681 3.68435 Beta virt. eigenvalues -- 3.69571 3.70162 3.70984 3.72189 3.72511 Beta virt. eigenvalues -- 3.74011 3.75158 3.75953 3.77880 3.78526 Beta virt. eigenvalues -- 3.80175 3.80755 3.82019 3.82489 3.83211 Beta virt. eigenvalues -- 3.85791 3.87189 3.87270 3.88310 3.89455 Beta virt. eigenvalues -- 3.90202 3.91133 3.93017 3.94810 3.95190 Beta virt. eigenvalues -- 3.96968 3.97502 3.99344 4.00749 4.01538 Beta virt. eigenvalues -- 4.02534 4.03378 4.04535 4.05493 4.05816 Beta virt. eigenvalues -- 4.07481 4.08507 4.09344 4.10422 4.11726 Beta virt. eigenvalues -- 4.12969 4.13421 4.14851 4.15864 4.18049 Beta virt. eigenvalues -- 4.18775 4.21728 4.22683 4.23036 4.24458 Beta virt. eigenvalues -- 4.25767 4.26241 4.27817 4.28303 4.31211 Beta virt. eigenvalues -- 4.31769 4.33507 4.35324 4.36051 4.38720 Beta virt. eigenvalues -- 4.39797 4.41242 4.43334 4.43961 4.44280 Beta virt. eigenvalues -- 4.45963 4.47853 4.48710 4.50215 4.51585 Beta virt. eigenvalues -- 4.52825 4.52946 4.53732 4.56875 4.57220 Beta virt. eigenvalues -- 4.59067 4.59873 4.61150 4.62280 4.63084 Beta virt. eigenvalues -- 4.64178 4.64408 4.66727 4.68222 4.70619 Beta virt. eigenvalues -- 4.72397 4.73549 4.74570 4.76547 4.77644 Beta virt. eigenvalues -- 4.78078 4.79501 4.80596 4.82328 4.83420 Beta virt. eigenvalues -- 4.86212 4.87251 4.90013 4.91004 4.91903 Beta virt. eigenvalues -- 4.93506 4.94923 4.97015 4.97776 4.99587 Beta virt. eigenvalues -- 5.01010 5.01891 5.03487 5.06449 5.07252 Beta virt. eigenvalues -- 5.07894 5.08862 5.11924 5.12696 5.13668 Beta virt. eigenvalues -- 5.14724 5.16435 5.18720 5.19188 5.20637 Beta virt. eigenvalues -- 5.21320 5.21853 5.23003 5.24719 5.25614 Beta virt. eigenvalues -- 5.26113 5.27893 5.30930 5.32816 5.33879 Beta virt. eigenvalues -- 5.37179 5.37827 5.39132 5.40821 5.41114 Beta virt. eigenvalues -- 5.43705 5.45819 5.48752 5.49283 5.50701 Beta virt. eigenvalues -- 5.51005 5.53692 5.53995 5.57549 5.58847 Beta virt. eigenvalues -- 5.61013 5.65287 5.66902 5.69233 5.70065 Beta virt. eigenvalues -- 5.79069 5.82231 5.83252 5.84830 5.87605 Beta virt. eigenvalues -- 5.89884 5.91058 5.93232 5.94726 5.96470 Beta virt. eigenvalues -- 5.98187 6.00899 6.02392 6.05722 6.07022 Beta virt. eigenvalues -- 6.12477 6.13873 6.16752 6.33857 6.38303 Beta virt. eigenvalues -- 6.42425 6.48921 6.50198 6.52374 6.54120 Beta virt. eigenvalues -- 6.56107 6.58490 6.60566 6.62915 6.64583 Beta virt. eigenvalues -- 6.67391 6.69019 6.74915 6.77379 6.78890 Beta virt. eigenvalues -- 6.79722 6.82115 6.89391 6.93259 6.94903 Beta virt. eigenvalues -- 6.98210 7.01534 7.03565 7.05916 7.07618 Beta virt. eigenvalues -- 7.12135 7.18086 7.18253 7.21502 7.24506 Beta virt. eigenvalues -- 7.32676 7.40248 7.45919 7.51609 7.56308 Beta virt. eigenvalues -- 7.62960 7.68377 7.74588 7.77930 7.97653 Beta virt. eigenvalues -- 8.14593 8.34848 8.36850 15.04920 15.57513 Beta virt. eigenvalues -- 16.63443 16.86623 17.55409 17.72441 18.20322 Beta virt. eigenvalues -- 19.06469 20.21012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.506246 0.460884 0.384256 0.440620 -0.313909 0.007857 2 H 0.460884 0.358393 -0.000263 0.014274 -0.025440 -0.010170 3 H 0.384256 -0.000263 0.388646 -0.024851 -0.051170 -0.006767 4 H 0.440620 0.014274 -0.024851 0.413045 -0.048090 0.008867 5 C -0.313909 -0.025440 -0.051170 -0.048090 5.905109 -0.244028 6 C 0.007857 -0.010170 -0.006767 0.008867 -0.244028 6.230540 7 H 0.059108 0.008143 -0.000999 0.004605 -0.108227 0.519038 8 H -0.026456 -0.008023 0.005856 0.000362 -0.020210 0.339368 9 C -0.058000 -0.000480 -0.028080 0.011365 0.240415 -0.384495 10 H 0.014601 -0.003077 0.013618 0.001560 0.046084 -0.035042 11 C -0.038772 -0.005085 -0.008642 -0.004601 0.025785 -0.091349 12 H 0.001185 0.000225 -0.001674 -0.000390 0.006974 -0.008787 13 H -0.001733 -0.000405 -0.000512 -0.000059 -0.000844 -0.014449 14 H -0.003298 -0.000103 -0.000431 -0.000468 0.001208 -0.005155 15 C -0.174205 -0.033075 0.023026 -0.033634 -0.856485 0.055095 16 H 0.003494 -0.001666 0.002016 -0.001021 -0.057153 -0.042465 17 H -0.018536 -0.001890 0.001048 -0.005003 -0.086298 -0.008457 18 H -0.020694 -0.003931 0.000361 -0.008013 -0.044257 0.004198 19 O 0.083869 0.002551 -0.004155 -0.014661 -0.530471 0.168654 20 O 0.051404 0.001279 0.013587 0.003036 -0.029440 -0.001665 21 O -0.008158 -0.000676 -0.000263 -0.000181 0.037720 -0.037651 22 H -0.008565 -0.000439 -0.000284 0.000862 -0.029693 0.025133 7 8 9 10 11 12 1 C 0.059108 -0.026456 -0.058000 0.014601 -0.038772 0.001185 2 H 0.008143 -0.008023 -0.000480 -0.003077 -0.005085 0.000225 3 H -0.000999 0.005856 -0.028080 0.013618 -0.008642 -0.001674 4 H 0.004605 0.000362 0.011365 0.001560 -0.004601 -0.000390 5 C -0.108227 -0.020210 0.240415 0.046084 0.025785 0.006974 6 C 0.519038 0.339368 -0.384495 -0.035042 -0.091349 -0.008787 7 H 0.739147 -0.206634 -0.075648 0.009474 -0.055417 0.000144 8 H -0.206634 0.778791 -0.142825 -0.006387 0.018171 -0.003327 9 C -0.075648 -0.142825 6.989764 0.042758 -0.649152 -0.073932 10 H 0.009474 -0.006387 0.042758 0.745138 0.002432 0.000290 11 C -0.055417 0.018171 -0.649152 0.002432 6.533169 0.432952 12 H 0.000144 -0.003327 -0.073932 0.000290 0.432952 0.371077 13 H 0.000146 -0.003068 -0.034413 0.000080 0.395080 0.000109 14 H -0.000951 -0.003614 -0.055524 0.000572 0.419993 0.007072 15 C -0.125686 0.016421 -0.047437 -0.035414 0.008822 -0.000182 16 H -0.035082 0.007175 0.007570 -0.005003 -0.000393 -0.000350 17 H -0.010052 -0.003110 0.001433 -0.000316 0.002511 0.000128 18 H -0.000188 -0.001582 -0.009026 -0.003206 0.000843 0.000230 19 O 0.025904 -0.001723 -0.041270 0.051582 -0.006501 0.000331 20 O -0.022949 0.019103 -0.325352 -0.031874 0.057147 0.004559 21 O -0.042677 0.021926 -0.044578 0.010273 -0.013163 0.003119 22 H -0.024263 0.009332 0.004123 0.004625 0.011000 0.000348 13 14 15 16 17 18 1 C -0.001733 -0.003298 -0.174205 0.003494 -0.018536 -0.020694 2 H -0.000405 -0.000103 -0.033075 -0.001666 -0.001890 -0.003931 3 H -0.000512 -0.000431 0.023026 0.002016 0.001048 0.000361 4 H -0.000059 -0.000468 -0.033634 -0.001021 -0.005003 -0.008013 5 C -0.000844 0.001208 -0.856485 -0.057153 -0.086298 -0.044257 6 C -0.014449 -0.005155 0.055095 -0.042465 -0.008457 0.004198 7 H 0.000146 -0.000951 -0.125686 -0.035082 -0.010052 -0.000188 8 H -0.003068 -0.003614 0.016421 0.007175 -0.003110 -0.001582 9 C -0.034413 -0.055524 -0.047437 0.007570 0.001433 -0.009026 10 H 0.000080 0.000572 -0.035414 -0.005003 -0.000316 -0.003206 11 C 0.395080 0.419993 0.008822 -0.000393 0.002511 0.000843 12 H 0.000109 0.007072 -0.000182 -0.000350 0.000128 0.000230 13 H 0.385444 -0.005327 0.001181 0.000113 0.000138 0.000040 14 H -0.005327 0.351566 0.001856 0.000062 0.000243 0.000028 15 C 0.001181 0.001856 7.344428 0.470404 0.473755 0.437353 16 H 0.000113 0.000062 0.470404 0.379870 0.018731 -0.006623 17 H 0.000138 0.000243 0.473755 0.018731 0.364190 -0.011723 18 H 0.000040 0.000028 0.437353 -0.006623 -0.011723 0.417446 19 O -0.000755 -0.000771 -0.075421 0.011280 -0.003055 0.001835 20 O 0.004157 -0.019041 0.001734 0.001322 0.000167 -0.000270 21 O -0.000214 -0.002218 0.003286 0.000602 0.000187 0.000162 22 H -0.000255 -0.000107 0.008736 0.000977 0.000422 -0.000500 19 20 21 22 1 C 0.083869 0.051404 -0.008158 -0.008565 2 H 0.002551 0.001279 -0.000676 -0.000439 3 H -0.004155 0.013587 -0.000263 -0.000284 4 H -0.014661 0.003036 -0.000181 0.000862 5 C -0.530471 -0.029440 0.037720 -0.029693 6 C 0.168654 -0.001665 -0.037651 0.025133 7 H 0.025904 -0.022949 -0.042677 -0.024263 8 H -0.001723 0.019103 0.021926 0.009332 9 C -0.041270 -0.325352 -0.044578 0.004123 10 H 0.051582 -0.031874 0.010273 0.004625 11 C -0.006501 0.057147 -0.013163 0.011000 12 H 0.000331 0.004559 0.003119 0.000348 13 H -0.000755 0.004157 -0.000214 -0.000255 14 H -0.000771 -0.019041 -0.002218 -0.000107 15 C -0.075421 0.001734 0.003286 0.008736 16 H 0.011280 0.001322 0.000602 0.000977 17 H -0.003055 0.000167 0.000187 0.000422 18 H 0.001835 -0.000270 0.000162 -0.000500 19 O 9.236437 0.018888 -0.011209 0.007315 20 O 0.018888 9.087600 -0.274150 0.035199 21 O -0.011209 -0.274150 8.631148 0.162615 22 H 0.007315 0.035199 0.162615 0.537548 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.028994 0.000466 0.004690 -0.004028 -0.009515 0.001763 2 H 0.000466 0.000751 0.001286 -0.002703 -0.000477 -0.000865 3 H 0.004690 0.001286 0.001173 -0.005979 -0.003743 -0.000870 4 H -0.004028 -0.002703 -0.005979 0.020552 0.000773 0.001970 5 C -0.009515 -0.000477 -0.003743 0.000773 0.087412 0.032685 6 C 0.001763 -0.000865 -0.000870 0.001970 0.032685 -0.089108 7 H 0.004241 0.000168 -0.000224 0.001112 0.008281 0.000765 8 H -0.003351 0.000310 0.001035 -0.001599 -0.012384 0.015756 9 C -0.006102 -0.002366 -0.013446 0.010943 -0.008020 0.002082 10 H -0.000853 0.000430 0.000650 -0.002425 -0.003286 -0.001545 11 C 0.000313 -0.000124 0.000640 -0.000725 -0.000851 0.015432 12 H 0.000202 0.000052 0.000000 -0.000117 -0.000276 0.002047 13 H -0.000372 -0.000034 -0.000139 0.000110 0.000058 0.006292 14 H 0.001002 0.000082 0.000273 -0.000075 0.000116 -0.003906 15 C -0.003827 0.002040 0.003652 -0.012401 -0.057319 -0.014125 16 H -0.001049 -0.000075 0.000127 0.000138 0.003409 0.000298 17 H -0.000724 -0.000015 0.000502 -0.001056 -0.005568 -0.000408 18 H 0.002541 0.000216 -0.000345 -0.000369 -0.001745 -0.000877 19 O 0.001193 -0.000137 0.001147 -0.001728 -0.003060 -0.004176 20 O 0.000621 0.000156 0.001729 -0.001634 -0.010457 -0.007254 21 O -0.003231 -0.000230 -0.000957 0.000382 0.004814 0.015540 22 H -0.000820 -0.000093 -0.000300 0.000281 -0.000524 0.005364 7 8 9 10 11 12 1 C 0.004241 -0.003351 -0.006102 -0.000853 0.000313 0.000202 2 H 0.000168 0.000310 -0.002366 0.000430 -0.000124 0.000052 3 H -0.000224 0.001035 -0.013446 0.000650 0.000640 0.000000 4 H 0.001112 -0.001599 0.010943 -0.002425 -0.000725 -0.000117 5 C 0.008281 -0.012384 -0.008020 -0.003286 -0.000851 -0.000276 6 C 0.000765 0.015756 0.002082 -0.001545 0.015432 0.002047 7 H 0.022639 0.002314 0.032063 -0.001296 -0.005913 0.000238 8 H 0.002314 0.011321 -0.050995 0.000804 0.008076 0.001065 9 C 0.032063 -0.050995 1.026784 -0.008243 -0.078230 -0.012433 10 H -0.001296 0.000804 -0.008243 0.005708 0.000416 0.000029 11 C -0.005913 0.008076 -0.078230 0.000416 -0.009197 0.002666 12 H 0.000238 0.001065 -0.012433 0.000029 0.002666 0.001481 13 H 0.000161 0.000036 -0.008950 -0.000163 0.015409 0.000099 14 H -0.001018 0.001312 0.005287 0.000278 0.000463 0.000313 15 C -0.009726 0.007663 -0.009769 0.004684 0.000273 0.000103 16 H 0.001866 -0.001327 0.000850 -0.000006 0.000033 -0.000005 17 H -0.000112 -0.000158 -0.001297 0.000232 0.000340 0.000004 18 H -0.001463 0.001656 0.000023 0.000091 -0.000233 -0.000011 19 O -0.001041 0.000638 0.004424 -0.001464 0.000130 0.000011 20 O 0.005653 -0.000224 -0.016572 0.007149 0.009128 0.000639 21 O -0.001929 -0.001079 -0.037974 -0.002333 0.005405 0.000289 22 H -0.000399 -0.000113 -0.008440 -0.001123 0.001677 0.000087 13 14 15 16 17 18 1 C -0.000372 0.001002 -0.003827 -0.001049 -0.000724 0.002541 2 H -0.000034 0.000082 0.002040 -0.000075 -0.000015 0.000216 3 H -0.000139 0.000273 0.003652 0.000127 0.000502 -0.000345 4 H 0.000110 -0.000075 -0.012401 0.000138 -0.001056 -0.000369 5 C 0.000058 0.000116 -0.057319 0.003409 -0.005568 -0.001745 6 C 0.006292 -0.003906 -0.014125 0.000298 -0.000408 -0.000877 7 H 0.000161 -0.001018 -0.009726 0.001866 -0.000112 -0.001463 8 H 0.000036 0.001312 0.007663 -0.001327 -0.000158 0.001656 9 C -0.008950 0.005287 -0.009769 0.000850 -0.001297 0.000023 10 H -0.000163 0.000278 0.004684 -0.000006 0.000232 0.000091 11 C 0.015409 0.000463 0.000273 0.000033 0.000340 -0.000233 12 H 0.000099 0.000313 0.000103 -0.000005 0.000004 -0.000011 13 H 0.037798 -0.008276 -0.000517 -0.000031 -0.000023 -0.000034 14 H -0.008276 0.021591 0.000342 0.000056 0.000028 -0.000006 15 C -0.000517 0.000342 0.080319 -0.005170 0.006057 0.002380 16 H -0.000031 0.000056 -0.005170 -0.001104 -0.000706 0.001772 17 H -0.000023 0.000028 0.006057 -0.000706 0.000895 0.001054 18 H -0.000034 -0.000006 0.002380 0.001772 0.001054 -0.005362 19 O 0.000027 -0.000205 0.004778 -0.000305 0.000460 0.000421 20 O 0.001586 -0.004769 0.005135 -0.000139 0.000025 0.000508 21 O 0.000916 -0.001959 -0.001897 -0.000106 -0.000025 -0.000057 22 H 0.000337 -0.000344 -0.001517 -0.000226 -0.000075 0.000011 19 20 21 22 1 C 0.001193 0.000621 -0.003231 -0.000820 2 H -0.000137 0.000156 -0.000230 -0.000093 3 H 0.001147 0.001729 -0.000957 -0.000300 4 H -0.001728 -0.001634 0.000382 0.000281 5 C -0.003060 -0.010457 0.004814 -0.000524 6 C -0.004176 -0.007254 0.015540 0.005364 7 H -0.001041 0.005653 -0.001929 -0.000399 8 H 0.000638 -0.000224 -0.001079 -0.000113 9 C 0.004424 -0.016572 -0.037974 -0.008440 10 H -0.001464 0.007149 -0.002333 -0.001123 11 C 0.000130 0.009128 0.005405 0.001677 12 H 0.000011 0.000639 0.000289 0.000087 13 H 0.000027 0.001586 0.000916 0.000337 14 H -0.000205 -0.004769 -0.001959 -0.000344 15 C 0.004778 0.005135 -0.001897 -0.001517 16 H -0.000305 -0.000139 -0.000106 -0.000226 17 H 0.000460 0.000025 -0.000025 -0.000075 18 H 0.000421 0.000508 -0.000057 0.000011 19 O 0.002426 -0.003738 0.001990 0.001558 20 O -0.003738 0.052995 -0.044335 -0.014510 21 O 0.001990 -0.044335 0.207761 0.014559 22 H 0.001558 -0.014510 0.014559 -0.006510 Mulliken charges and spin densities: 1 2 1 C -1.341196 0.012154 2 H 0.248973 -0.001160 3 H 0.295677 -0.009100 4 H 0.242375 0.001420 5 C 2.182420 0.020323 6 C -0.468269 -0.023139 7 H 0.343064 0.056378 8 H 0.210454 -0.019244 9 C 0.672785 0.819618 10 H 0.177231 -0.002265 11 C -1.034830 -0.034871 12 H 0.259901 -0.003518 13 H 0.275547 0.044292 14 H 0.314408 0.010584 15 C -1.464557 0.001160 16 H 0.246138 -0.001701 17 H 0.285488 -0.000569 18 H 0.247516 0.000171 19 O -0.918655 0.003349 20 O -0.594441 -0.018306 21 O -0.435902 0.155544 22 H 0.255873 -0.011120 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.554170 0.003314 5 C 2.182420 0.020323 6 C 0.085249 0.013995 9 C 0.672785 0.819618 11 C -0.184975 0.016488 15 C -0.685415 -0.000940 19 O -0.741424 0.001083 20 O -0.594441 -0.018306 21 O -0.180028 0.144424 Electronic spatial extent (au): = 1344.7548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5647 Y= -2.6602 Z= -0.2331 Tot= 3.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4082 YY= -57.2815 ZZ= -54.5182 XY= 2.8040 XZ= 0.2384 YZ= 0.5932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3389 YY= -0.2122 ZZ= 2.5511 XY= 2.8040 XZ= 0.2384 YZ= 0.5932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8335 YYY= 8.8348 ZZZ= 6.3267 XYY= 0.6236 XXY= -10.5721 XXZ= -0.1274 XZZ= -0.3392 YZZ= 6.9927 YYZ= -0.2975 XYZ= -0.8203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.0032 YYYY= -453.8563 ZZZZ= -252.8432 XXXY= 10.9510 XXXZ= 4.0579 YYYX= -4.8513 YYYZ= 5.0476 ZZZX= 2.7308 ZZZY= 5.9047 XXYY= -270.9867 XXZZ= -214.9694 YYZZ= -117.3526 XXYZ= -1.1522 YYXZ= -5.5855 ZZXY= 0.9891 N-N= 5.122157198549D+02 E-N=-2.104846128363D+03 KE= 4.593600657766D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00030 0.33774 0.12051 0.11266 2 H(1) -0.00001 -0.04099 -0.01463 -0.01367 3 H(1) 0.00019 0.86502 0.30866 0.28854 4 H(1) -0.00012 -0.54410 -0.19415 -0.18149 5 C(13) 0.02631 29.58196 10.55558 9.86748 6 C(13) -0.02414 -27.13501 -9.68245 -9.05126 7 H(1) 0.01806 80.71847 28.80236 26.92478 8 H(1) 0.00084 3.76133 1.34214 1.25465 9 C(13) 0.06216 69.87820 24.93428 23.30886 10 H(1) 0.00002 0.07640 0.02726 0.02548 11 C(13) -0.00859 -9.66146 -3.44745 -3.22271 12 H(1) 0.00358 15.98843 5.70507 5.33317 13 H(1) 0.02678 119.68145 42.70531 39.92143 14 H(1) 0.00659 29.45411 10.50996 9.82483 15 C(13) -0.00131 -1.47241 -0.52539 -0.49114 16 H(1) -0.00003 -0.12987 -0.04634 -0.04332 17 H(1) -0.00001 -0.03980 -0.01420 -0.01328 18 H(1) 0.00013 0.57282 0.20440 0.19107 19 O(17) -0.00060 0.36237 0.12930 0.12087 20 O(17) 0.18380 -111.41905 -39.75709 -37.16540 21 O(17) 0.01542 -9.34577 -3.33480 -3.11741 22 H(1) -0.00245 -10.93058 -3.90030 -3.64605 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009863 -0.008571 -0.001293 2 Atom 0.003659 -0.000442 -0.003217 3 Atom 0.007377 -0.007993 0.000616 4 Atom 0.003300 -0.002660 -0.000639 5 Atom 0.032258 -0.018976 -0.013282 6 Atom 0.005156 -0.006604 0.001448 7 Atom 0.000952 -0.005551 0.004599 8 Atom 0.003069 -0.004686 0.001617 9 Atom -0.294713 -0.348547 0.643261 10 Atom 0.002645 -0.000023 -0.002622 11 Atom 0.007457 -0.003709 -0.003747 12 Atom -0.007235 0.014442 -0.007206 13 Atom 0.003420 -0.001977 -0.001444 14 Atom 0.011298 -0.004154 -0.007144 15 Atom 0.003958 -0.003105 -0.000853 16 Atom 0.002919 -0.001867 -0.001053 17 Atom 0.002636 -0.001715 -0.000921 18 Atom 0.002738 -0.001566 -0.001172 19 Atom 0.013216 -0.006436 -0.006780 20 Atom 0.347179 -0.083700 -0.263479 21 Atom -0.328163 0.326891 0.001271 22 Atom 0.019855 0.001618 -0.021473 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000569 -0.002833 -0.002389 2 Atom -0.003949 0.001059 -0.000678 3 Atom -0.003499 0.009487 -0.003261 4 Atom -0.000136 0.002528 -0.000326 5 Atom 0.018192 0.020535 0.007349 6 Atom 0.000220 -0.007496 -0.003836 7 Atom 0.002237 -0.010598 -0.003268 8 Atom -0.007851 -0.009113 0.006025 9 Atom -0.192928 0.502834 -0.451383 10 Atom 0.005532 0.005423 0.003878 11 Atom 0.018149 0.015122 0.007664 12 Atom 0.007632 0.001632 0.004002 13 Atom 0.007374 0.008172 0.001832 14 Atom 0.009437 -0.006517 -0.003939 15 Atom 0.001387 -0.003408 -0.001470 16 Atom 0.001245 -0.001821 -0.000869 17 Atom -0.000945 -0.001896 0.000400 18 Atom 0.000672 -0.000375 -0.000193 19 Atom 0.006513 0.004610 0.000715 20 Atom 0.284999 0.064231 0.224834 21 Atom -0.127941 0.090052 -0.464468 22 Atom 0.017747 0.001906 -0.006639 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0094 -1.259 -0.449 -0.420 0.0731 0.9493 0.3058 1 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.2211 -0.3145 0.9232 Bcc 0.0105 1.415 0.505 0.472 0.9725 0.0001 -0.2329 Baa -0.0034 -1.807 -0.645 -0.603 -0.0845 0.1146 0.9898 2 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 0.5250 0.8494 -0.0535 Bcc 0.0062 3.322 1.185 1.108 0.8469 -0.5151 0.1320 Baa -0.0091 -4.856 -1.733 -1.620 0.0419 0.9588 0.2808 3 H(1) Bbb -0.0059 -3.171 -1.131 -1.058 -0.6027 -0.1999 0.7725 Bcc 0.0150 8.026 2.864 2.677 0.7968 -0.2016 0.5695 Baa -0.0027 -1.458 -0.520 -0.486 -0.0832 0.9646 0.2504 4 H(1) Bbb -0.0018 -0.966 -0.345 -0.322 -0.4335 -0.2613 0.8624 Bcc 0.0045 2.425 0.865 0.809 0.8973 -0.0368 0.4399 Baa -0.0249 -3.344 -1.193 -1.115 -0.2379 0.9540 -0.1826 5 C(13) Bbb -0.0211 -2.838 -1.013 -0.947 -0.3816 0.0811 0.9207 Bcc 0.0461 6.182 2.206 2.062 0.8932 0.2888 0.3448 Baa -0.0088 -1.184 -0.422 -0.395 0.2523 0.8316 0.4948 6 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.5954 -0.5365 0.5981 Bcc 0.0114 1.529 0.546 0.510 0.7628 0.1437 -0.6304 Baa -0.0081 -4.303 -1.536 -1.435 0.7210 0.2149 0.6588 7 H(1) Bbb -0.0062 -3.332 -1.189 -1.112 -0.2899 0.9570 0.0051 Bcc 0.0143 7.636 2.725 2.547 -0.6294 -0.1947 0.7523 Baa -0.0096 -5.115 -1.825 -1.706 0.4893 0.8694 -0.0695 8 H(1) Bbb -0.0066 -3.504 -1.250 -1.169 0.5520 -0.2469 0.7964 Bcc 0.0162 8.619 3.075 2.875 0.6752 -0.4281 -0.6007 Baa -0.5234 -70.236 -25.062 -23.428 -0.1225 0.9067 0.4036 9 C(13) Bbb -0.5125 -68.774 -24.540 -22.941 0.9188 0.2574 -0.2992 Bcc 1.0359 139.010 49.602 46.369 0.3752 -0.3342 0.8646 Baa -0.0061 -3.239 -1.156 -1.081 -0.4512 -0.1513 0.8795 10 H(1) Bbb -0.0043 -2.313 -0.826 -0.772 -0.5468 0.8258 -0.1385 Bcc 0.0104 5.553 1.981 1.852 0.7053 0.5434 0.4553 Baa -0.0182 -2.443 -0.872 -0.815 0.6703 -0.6511 -0.3561 11 C(13) Bbb -0.0111 -1.496 -0.534 -0.499 -0.1140 -0.5644 0.8176 Bcc 0.0293 3.938 1.405 1.314 0.7333 0.5075 0.4525 Baa -0.0097 -5.186 -1.850 -1.730 0.9451 -0.2674 -0.1878 12 H(1) Bbb -0.0079 -4.209 -1.502 -1.404 0.1305 -0.2180 0.9672 Bcc 0.0176 9.394 3.352 3.134 0.2996 0.9386 0.1711 Baa -0.0093 -4.988 -1.780 -1.664 0.6529 -0.5149 -0.5555 13 H(1) Bbb -0.0036 -1.899 -0.678 -0.633 0.0090 0.7386 -0.6741 Bcc 0.0129 6.888 2.458 2.297 0.7574 0.4351 0.4868 Baa -0.0099 -5.262 -1.878 -1.755 0.0007 0.5672 0.8236 14 H(1) Bbb -0.0082 -4.368 -1.558 -1.457 -0.5073 0.7100 -0.4885 Bcc 0.0180 9.630 3.436 3.212 0.8618 0.4174 -0.2882 Baa -0.0038 -0.516 -0.184 -0.172 0.0631 0.8656 0.4967 15 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 0.5029 -0.4575 0.7334 Bcc 0.0061 0.821 0.293 0.274 0.8620 0.2036 -0.4642 Baa -0.0024 -1.292 -0.461 -0.431 -0.0261 0.8593 0.5109 16 H(1) Bbb -0.0016 -0.843 -0.301 -0.281 0.4392 -0.4492 0.7780 Bcc 0.0040 2.134 0.762 0.712 0.8980 0.2447 -0.3657 Baa -0.0019 -1.020 -0.364 -0.340 0.1921 0.9810 -0.0281 17 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.3878 -0.0495 0.9204 Bcc 0.0037 1.949 0.695 0.650 0.9015 -0.1877 -0.3900 Baa -0.0017 -0.910 -0.325 -0.303 -0.1229 0.9576 0.2604 18 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 0.1339 -0.2440 0.9605 Bcc 0.0029 1.536 0.548 0.512 0.9833 0.1529 -0.0982 Baa -0.0088 0.635 0.227 0.212 -0.3407 0.7950 0.5020 19 O(17) Bbb -0.0073 0.531 0.189 0.177 -0.0179 -0.5393 0.8419 Bcc 0.0161 -1.166 -0.416 -0.389 0.9400 0.2778 0.1980 Baa -0.4337 31.380 11.197 10.467 0.1653 -0.6248 0.7631 20 O(17) Bbb -0.0887 6.416 2.289 2.140 -0.4939 0.6173 0.6124 Bcc 0.5223 -37.796 -13.486 -12.607 0.8537 0.4781 0.2066 Baa -0.3524 25.502 9.100 8.507 0.9879 0.1379 -0.0704 21 O(17) Bbb -0.3281 23.740 8.471 7.919 -0.0220 0.5754 0.8175 Bcc 0.6805 -49.242 -17.571 -16.425 -0.1533 0.8061 -0.5715 Baa -0.0244 -13.043 -4.654 -4.351 -0.1827 0.3577 0.9158 22 H(1) Bbb -0.0063 -3.366 -1.201 -1.123 -0.4944 0.7717 -0.4000 Bcc 0.0308 16.409 5.855 5.474 0.8498 0.5258 -0.0358 --------------------------------------------------------------------------------- 1\1\GINC-NODE039\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\M008\\0,2 \C,1.5650392412,1.0860121446,-1.1092287668\H,1.7381403752,2.0858135172 ,-0.710619968\H,0.7153127953,1.142113874,-1.7929103358\H,2.4478416418, 0.7791828001,-1.6696054718\C,1.2883814027,0.0977955378,0.0172227923\C, 0.0176320267,0.4970667424,0.8017061706\H,-0.0719571073,-0.1795886929,1 .6601201716\H,0.1608490843,1.4979758783,1.210793792\C,-1.2470502734,0. 4817162952,0.0140237839\H,0.621541401,-1.1466801069,-1.3374258263\C,-2 .3154579093,1.5030164129,0.173982014\H,-1.8913544268,2.5048932509,0.23 99273298\H,-2.8962207176,1.3284720818,1.0896547025\H,-3.0100578789,1.4 673940243,-0.6643455434\C,2.4691643588,0.0106103757,0.9702667514\H,2.2 867043503,-0.7496201546,1.7295713175\H,2.6319389909,0.9662024138,1.468 7692549\H,3.3731471551,-0.2584161159,0.425235388\O,1.1372614963,-1.220 3260801,-0.530980825\O,-1.6019878802,-0.6555278224,-0.6166784066\O,-1. 5429590586,-1.8107090769,0.2574438804\H,-0.6038730675,-2.0444982993,0. 1793787946\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0354476\S2=0.75 9349\S2-1=0.\S2A=0.750055\RMSD=9.130e-09\RMSF=2.856e-03\Dipole=0.61081 31,1.0478444,0.108166\Quadrupole=-1.71955,-0.1808602,1.9004102,-2.0927 075,-0.2366836,0.3986109\PG=C01 [X(C6H13O3)]\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 8 days 14 hours 3 minutes 59.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 14:02:04 2018. 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: "42-mha-14-b08-avtz.chk" ---- M008 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.5650392412,1.0860121446,-1.1092287668 H,0,1.7381403752,2.0858135172,-0.710619968 H,0,0.7153127953,1.142113874,-1.7929103358 H,0,2.4478416418,0.7791828001,-1.6696054718 C,0,1.2883814027,0.0977955378,0.0172227923 C,0,0.0176320267,0.4970667424,0.8017061706 H,0,-0.0719571073,-0.1795886929,1.6601201716 H,0,0.1608490843,1.4979758783,1.210793792 C,0,-1.2470502734,0.4817162952,0.0140237839 H,0,0.621541401,-1.1466801069,-1.3374258263 C,0,-2.3154579093,1.5030164129,0.173982014 H,0,-1.8913544268,2.5048932509,0.2399273298 H,0,-2.8962207176,1.3284720818,1.0896547025 H,0,-3.0100578789,1.4673940243,-0.6643455434 C,0,2.4691643588,0.0106103757,0.9702667514 H,0,2.2867043503,-0.7496201546,1.7295713175 H,0,2.6319389909,0.9662024138,1.4687692549 H,0,3.3731471551,-0.2584161159,0.425235388 O,0,1.1372614963,-1.2203260801,-0.530980825 O,0,-1.6019878802,-0.6555278224,-0.6166784066 O,0,-1.5429590586,-1.8107090769,0.2574438804 H,0,-0.6038730675,-2.0444982993,0.1793787946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0921 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5238 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5458 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5199 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4356 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0967 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.49 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4867 calculate D2E/DX2 analytically ! ! R12 R(9,20) 1.348 calculate D2E/DX2 analytically ! ! R13 R(10,19) 0.9601 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.09 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4498 frozen, calculate D2E/DX2 analyt! ! R21 R(21,22) 0.9709 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7788 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.519 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.689 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8367 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7837 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1587 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9092 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.0806 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.4074 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.5866 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.1462 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.5788 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7585 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.6276 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.2644 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4597 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7605 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6131 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 123.0952 calculate D2E/DX2 analytically ! ! A20 A(6,9,20) 118.6544 calculate D2E/DX2 analytically ! ! A21 A(11,9,20) 116.1477 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.9986 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.1343 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.6708 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.5417 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.9502 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.4134 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.2923 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6395 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.1898 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5359 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3758 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.748 calculate D2E/DX2 analytically ! ! A34 A(5,19,10) 107.8715 calculate D2E/DX2 analytically ! ! A35 A(9,20,21) 112.2957 calculate D2E/DX2 analytically ! ! A36 A(20,21,22) 100.5307 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 61.4253 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -60.7068 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -176.8725 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.0759 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.7919 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 63.6262 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.5543 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 59.3135 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -56.8522 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -173.9728 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -59.0171 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 63.0913 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -50.9739 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 63.9819 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -173.9097 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 64.7587 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 179.7145 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -58.1771 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -176.0187 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 63.885 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -56.4094 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 61.0838 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -59.0126 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.307 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -57.5179 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.6142 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 62.0914 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,10) -41.2277 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,10) 80.933 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,10) -160.8391 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -141.1181 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,20) 56.0188 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 97.0176 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,20) -65.8455 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) -19.0019 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) 178.135 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 43.4942 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -76.1422 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 164.5985 calculate D2E/DX2 analytically ! ! D40 D(20,9,11,12) -153.2468 calculate D2E/DX2 analytically ! ! D41 D(20,9,11,13) 87.1167 calculate D2E/DX2 analytically ! ! D42 D(20,9,11,14) -32.1426 calculate D2E/DX2 analytically ! ! D43 D(6,9,20,21) 49.5278 calculate D2E/DX2 analytically ! ! D44 D(11,9,20,21) -114.5105 calculate D2E/DX2 analytically ! ! D45 D(9,20,21,22) -84.7491 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565039 1.086012 -1.109229 2 1 0 1.738140 2.085814 -0.710620 3 1 0 0.715313 1.142114 -1.792910 4 1 0 2.447842 0.779183 -1.669605 5 6 0 1.288381 0.097796 0.017223 6 6 0 0.017632 0.497067 0.801706 7 1 0 -0.071957 -0.179589 1.660120 8 1 0 0.160849 1.497976 1.210794 9 6 0 -1.247050 0.481716 0.014024 10 1 0 0.621541 -1.146680 -1.337426 11 6 0 -2.315458 1.503016 0.173982 12 1 0 -1.891354 2.504893 0.239927 13 1 0 -2.896221 1.328472 1.089655 14 1 0 -3.010058 1.467394 -0.664346 15 6 0 2.469164 0.010610 0.970267 16 1 0 2.286704 -0.749620 1.729571 17 1 0 2.631939 0.966202 1.468769 18 1 0 3.373147 -0.258416 0.425235 19 8 0 1.137261 -1.220326 -0.530981 20 8 0 -1.601988 -0.655528 -0.616678 21 8 0 -1.542959 -1.810709 0.257444 22 1 0 -0.603873 -2.044498 0.179379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.092064 1.762980 0.000000 4 H 1.089728 1.769354 1.774424 0.000000 5 C 1.523813 2.164314 2.166931 2.157319 0.000000 6 C 2.528438 2.787722 2.763128 3.477483 1.545845 7 H 3.456992 3.745519 3.780226 4.284355 2.150947 8 H 2.742985 2.554453 3.075111 3.747492 2.157880 9 C 3.087834 3.465487 2.748091 4.071280 2.564336 10 H 2.434579 3.476880 2.335559 2.674820 1.956647 11 C 4.108379 4.189729 3.631045 5.158660 3.871289 12 H 3.972418 3.775235 3.575515 5.045098 3.994301 13 H 4.979630 5.029101 4.624617 6.039391 4.491722 14 H 4.612471 4.788525 3.906130 5.592213 4.562556 15 C 2.509628 2.768798 3.462866 2.749561 1.519915 16 H 3.456752 3.780891 4.296022 3.730631 2.155667 17 H 2.792616 2.608092 3.787209 3.149328 2.160154 18 H 2.726045 3.075521 3.734399 2.514192 2.153975 19 O 2.415897 3.365098 2.711389 2.648041 1.435552 20 O 3.647688 4.322064 3.159892 4.423592 3.053451 21 O 4.463008 5.185137 4.245340 5.132986 3.422950 22 H 4.020545 4.830797 3.972993 4.550262 2.862926 6 7 8 9 10 6 C 0.000000 7 H 1.096706 0.000000 8 H 1.090726 1.752232 0.000000 9 C 1.490000 2.127863 2.108844 0.000000 10 H 2.764506 3.225134 3.701333 2.823070 0.000000 11 C 2.617113 3.173809 2.684604 1.486652 4.234526 12 H 2.826870 3.540282 2.483547 2.135276 4.704963 13 H 3.043795 3.252098 3.064161 2.143301 4.938800 14 H 3.501107 4.092448 3.683983 2.130714 4.524924 15 C 2.505008 2.639957 2.756525 3.866082 3.174662 16 H 2.750246 2.427559 3.136890 4.116639 3.512392 17 H 2.738551 2.942874 2.540791 4.171039 4.047308 18 H 3.460053 3.660587 3.744446 4.697139 3.386343 19 O 2.445212 2.710400 3.372881 2.979752 0.960075 20 O 2.442019 2.784120 3.329388 1.347995 2.388470 21 O 2.838573 2.606128 3.841775 2.324227 2.769405 22 H 2.689445 2.439963 3.767989 2.612045 2.146722 11 12 13 14 15 11 C 0.000000 12 H 1.089940 0.000000 13 H 1.098275 1.765151 0.000000 14 H 1.089280 1.773587 1.763172 0.000000 15 C 5.074836 5.076314 5.526153 5.900513 0.000000 16 H 5.354823 5.501552 5.620558 6.221067 1.089856 17 H 5.142118 4.933336 5.552974 6.052561 1.090026 18 H 5.960369 5.948546 6.501126 6.701561 1.089321 19 O 4.453632 4.862517 5.039029 4.943873 2.354339 20 O 2.406968 3.287213 2.919395 2.547887 4.420002 21 O 3.403601 4.329678 3.518288 3.707834 4.463458 22 H 3.938834 4.728450 4.178563 4.339929 3.780547 16 17 18 19 20 16 H 0.000000 17 H 1.769534 0.000000 18 H 1.767182 1.771452 0.000000 19 O 2.579318 3.318730 2.615111 0.000000 20 O 4.542650 4.990515 5.098554 2.798183 0.000000 21 O 4.237852 5.158325 5.158088 2.855477 1.449834 22 H 3.526364 4.604055 4.366603 2.053149 1.886579 21 22 21 O 0.000000 22 H 0.970893 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555738 -1.070208 1.134712 2 1 0 1.736541 -2.073149 0.747573 3 1 0 0.699110 -1.122847 1.810004 4 1 0 2.431537 -0.754806 1.701284 5 6 0 1.287381 -0.093853 -0.004024 6 6 0 0.026331 -0.505255 -0.797835 7 1 0 -0.056669 0.162807 -1.663611 8 1 0 0.177365 -1.509513 -1.195753 9 6 0 -1.246569 -0.486960 -0.023567 10 1 0 0.602001 1.161117 1.331555 11 6 0 -2.309620 -1.513632 -0.184819 12 1 0 -1.881303 -2.514544 -0.236690 13 1 0 -2.881386 -1.349993 -1.108135 14 1 0 -3.013074 -1.472503 0.645839 15 6 0 2.477754 -0.011510 -0.945499 16 1 0 2.300555 0.740735 -1.713948 17 1 0 2.649119 -0.971238 -1.433055 18 1 0 3.375026 0.266022 -0.393686 19 8 0 1.125865 1.228905 0.529860 20 8 0 -1.612113 0.654979 0.592423 21 8 0 -1.548035 1.801933 -0.292116 22 1 0 -0.610651 2.039880 -0.206517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858420 1.1862544 0.9788640 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2302753653 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 512.2157198549 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-b08-avtz.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 = 0.7593 S= 0.5047 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) = -462.035447577 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10863330D+03 **** Warning!!: The largest beta MO coefficient is 0.10912825D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.60D+01 1.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.33D+00 2.67D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.23D-01 6.63D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.81D-03 9.25D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.31D-05 8.74D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-06 7.60D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-08 8.57D-06. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-10 7.27D-07. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-12 5.81D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.14D-14 9.95D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.65D-15 3.92D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-15 4.65D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.79D-15 3.02D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.45D-15 3.56D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.87D-15 4.15D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 6.16D-15 4.42D-09. 1 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 6.88D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 69 vectors. Isotropic polarizability for W= 0.000000 90.91 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32096 -19.29464 -19.26455 -10.35906 -10.34655 Alpha occ. eigenvalues -- -10.29424 -10.28685 -10.28429 -10.27944 -1.23480 Alpha occ. eigenvalues -- -1.14076 -1.03414 -0.91287 -0.86104 -0.80642 Alpha occ. eigenvalues -- -0.80245 -0.69398 -0.67347 -0.62125 -0.59000 Alpha occ. eigenvalues -- -0.57963 -0.56442 -0.54987 -0.53254 -0.50770 Alpha occ. eigenvalues -- -0.49801 -0.48933 -0.48252 -0.47766 -0.46490 Alpha occ. eigenvalues -- -0.45489 -0.44734 -0.42397 -0.38429 -0.38292 Alpha occ. eigenvalues -- -0.37373 -0.26087 Alpha virt. eigenvalues -- 0.02656 0.03397 0.03553 0.04174 0.05062 Alpha virt. eigenvalues -- 0.05287 0.05686 0.05760 0.06111 0.07514 Alpha virt. eigenvalues -- 0.07668 0.07896 0.08472 0.09622 0.10551 Alpha virt. eigenvalues -- 0.10751 0.11367 0.11486 0.11694 0.11937 Alpha virt. eigenvalues -- 0.12608 0.12979 0.13214 0.13898 0.14467 Alpha virt. eigenvalues -- 0.14533 0.14693 0.14876 0.15772 0.16180 Alpha virt. eigenvalues -- 0.17050 0.17224 0.17762 0.18600 0.18941 Alpha virt. eigenvalues -- 0.19564 0.20143 0.20678 0.20867 0.21614 Alpha virt. eigenvalues -- 0.22369 0.22610 0.23348 0.23532 0.23807 Alpha virt. eigenvalues -- 0.24058 0.24453 0.25251 0.25860 0.26281 Alpha virt. eigenvalues -- 0.26721 0.27414 0.27834 0.28416 0.29032 Alpha virt. eigenvalues -- 0.29095 0.29354 0.30268 0.30485 0.31374 Alpha virt. eigenvalues -- 0.31625 0.31817 0.32390 0.32942 0.33576 Alpha virt. eigenvalues -- 0.34021 0.34511 0.34868 0.34935 0.35967 Alpha virt. eigenvalues -- 0.36205 0.36560 0.37194 0.37438 0.37843 Alpha virt. eigenvalues -- 0.38097 0.38545 0.38906 0.38996 0.39769 Alpha virt. eigenvalues -- 0.40239 0.41003 0.41432 0.41762 0.42214 Alpha virt. eigenvalues -- 0.42307 0.42988 0.43440 0.44001 0.44366 Alpha virt. eigenvalues -- 0.44545 0.45170 0.45592 0.46357 0.46542 Alpha virt. eigenvalues -- 0.46988 0.47587 0.47963 0.48499 0.49002 Alpha virt. eigenvalues -- 0.49435 0.49757 0.50739 0.51034 0.51349 Alpha virt. eigenvalues -- 0.51597 0.51784 0.52394 0.53139 0.53431 Alpha virt. eigenvalues -- 0.53932 0.54137 0.54226 0.54941 0.55658 Alpha virt. eigenvalues -- 0.55933 0.56652 0.56793 0.57896 0.58569 Alpha virt. eigenvalues -- 0.59383 0.59692 0.60426 0.60741 0.61155 Alpha virt. eigenvalues -- 0.61465 0.62350 0.62794 0.63200 0.63842 Alpha virt. eigenvalues -- 0.64151 0.65156 0.66402 0.67072 0.67757 Alpha virt. eigenvalues -- 0.68031 0.69206 0.69978 0.70026 0.71198 Alpha virt. eigenvalues -- 0.71849 0.72922 0.73467 0.73750 0.74807 Alpha virt. eigenvalues -- 0.75524 0.75840 0.76032 0.76633 0.76906 Alpha virt. eigenvalues -- 0.78016 0.78292 0.78650 0.80359 0.80659 Alpha virt. eigenvalues -- 0.80827 0.81637 0.82652 0.83072 0.83829 Alpha virt. eigenvalues -- 0.84428 0.85020 0.86410 0.86422 0.87049 Alpha virt. eigenvalues -- 0.87348 0.88133 0.88265 0.88935 0.89330 Alpha virt. eigenvalues -- 0.90247 0.90746 0.91607 0.92326 0.92583 Alpha virt. eigenvalues -- 0.93138 0.94033 0.94549 0.94897 0.95527 Alpha virt. eigenvalues -- 0.96055 0.96499 0.96935 0.97612 0.98149 Alpha virt. eigenvalues -- 0.98586 1.00080 1.00451 1.00823 1.01176 Alpha virt. eigenvalues -- 1.02142 1.02390 1.03012 1.03278 1.04353 Alpha virt. eigenvalues -- 1.05375 1.05602 1.06756 1.07465 1.07841 Alpha virt. eigenvalues -- 1.08166 1.08559 1.09536 1.10379 1.10758 Alpha virt. eigenvalues -- 1.11091 1.11586 1.13131 1.13597 1.14116 Alpha virt. eigenvalues -- 1.14910 1.15057 1.15622 1.16213 1.16349 Alpha virt. eigenvalues -- 1.17515 1.18074 1.18865 1.19378 1.20222 Alpha virt. eigenvalues -- 1.20808 1.21825 1.22538 1.23263 1.23667 Alpha virt. eigenvalues -- 1.24298 1.24900 1.25771 1.26426 1.26884 Alpha virt. eigenvalues -- 1.27960 1.28403 1.29409 1.29668 1.30674 Alpha virt. eigenvalues -- 1.31079 1.32140 1.33109 1.33639 1.34185 Alpha virt. eigenvalues -- 1.34260 1.36296 1.37236 1.37893 1.38800 Alpha virt. eigenvalues -- 1.39143 1.39882 1.40809 1.41672 1.42238 Alpha virt. eigenvalues -- 1.43265 1.43980 1.44614 1.45233 1.45822 Alpha virt. eigenvalues -- 1.46513 1.46752 1.47721 1.48431 1.48850 Alpha virt. eigenvalues -- 1.49792 1.49962 1.50633 1.51595 1.52419 Alpha virt. eigenvalues -- 1.53547 1.54265 1.55001 1.55757 1.56522 Alpha virt. eigenvalues -- 1.56968 1.57712 1.57834 1.58757 1.59213 Alpha virt. eigenvalues -- 1.59446 1.60978 1.61478 1.61700 1.62070 Alpha virt. eigenvalues -- 1.62716 1.63913 1.64446 1.64644 1.65566 Alpha virt. eigenvalues -- 1.66199 1.66836 1.67422 1.67811 1.68600 Alpha virt. eigenvalues -- 1.69738 1.70938 1.71390 1.71874 1.72755 Alpha virt. eigenvalues -- 1.74114 1.74453 1.74626 1.75090 1.75848 Alpha virt. eigenvalues -- 1.76591 1.77246 1.77590 1.78339 1.79744 Alpha virt. eigenvalues -- 1.80588 1.81077 1.81253 1.82802 1.83619 Alpha virt. eigenvalues -- 1.84606 1.85627 1.87092 1.87195 1.88091 Alpha virt. eigenvalues -- 1.88988 1.90164 1.90884 1.91668 1.92518 Alpha virt. eigenvalues -- 1.93888 1.94355 1.95498 1.95683 1.97530 Alpha virt. eigenvalues -- 1.97768 1.99082 2.00481 2.00960 2.01914 Alpha virt. eigenvalues -- 2.02486 2.02908 2.03579 2.04930 2.05447 Alpha virt. eigenvalues -- 2.06068 2.07967 2.08638 2.10343 2.11076 Alpha virt. eigenvalues -- 2.11870 2.12609 2.13788 2.14261 2.14543 Alpha virt. eigenvalues -- 2.15162 2.15920 2.17243 2.17515 2.19133 Alpha virt. eigenvalues -- 2.20556 2.21473 2.22638 2.23336 2.24035 Alpha virt. eigenvalues -- 2.24741 2.26579 2.28042 2.28786 2.29852 Alpha virt. eigenvalues -- 2.31212 2.32186 2.33318 2.33976 2.35237 Alpha virt. eigenvalues -- 2.36967 2.38131 2.39735 2.39970 2.42957 Alpha virt. eigenvalues -- 2.43258 2.45514 2.47120 2.49232 2.49573 Alpha virt. eigenvalues -- 2.51439 2.52736 2.54277 2.56064 2.57411 Alpha virt. eigenvalues -- 2.59066 2.61732 2.64640 2.65057 2.65993 Alpha virt. eigenvalues -- 2.66996 2.69177 2.72095 2.74238 2.74416 Alpha virt. eigenvalues -- 2.77420 2.79682 2.80565 2.82880 2.83964 Alpha virt. eigenvalues -- 2.84569 2.87065 2.90025 2.92608 2.95545 Alpha virt. eigenvalues -- 2.96453 2.98398 3.00162 3.00579 3.02426 Alpha virt. eigenvalues -- 3.04060 3.05236 3.06275 3.09170 3.09607 Alpha virt. eigenvalues -- 3.10873 3.11400 3.14141 3.17590 3.20032 Alpha virt. eigenvalues -- 3.22425 3.23253 3.25481 3.27441 3.28293 Alpha virt. eigenvalues -- 3.29079 3.30246 3.31436 3.33164 3.34914 Alpha virt. eigenvalues -- 3.36763 3.38518 3.39397 3.40806 3.42279 Alpha virt. eigenvalues -- 3.43221 3.43756 3.44579 3.45643 3.46937 Alpha virt. eigenvalues -- 3.48380 3.49147 3.49305 3.51664 3.52852 Alpha virt. eigenvalues -- 3.54579 3.55559 3.56527 3.57073 3.58456 Alpha virt. eigenvalues -- 3.59444 3.59550 3.61468 3.62087 3.63150 Alpha virt. eigenvalues -- 3.63615 3.65717 3.67491 3.68163 3.68832 Alpha virt. eigenvalues -- 3.69826 3.70449 3.71765 3.72197 3.73624 Alpha virt. eigenvalues -- 3.74988 3.75714 3.77269 3.78086 3.79771 Alpha virt. eigenvalues -- 3.80333 3.81472 3.82078 3.82948 3.85324 Alpha virt. eigenvalues -- 3.86365 3.87026 3.88046 3.88718 3.89650 Alpha virt. eigenvalues -- 3.90807 3.92617 3.94535 3.94921 3.96805 Alpha virt. eigenvalues -- 3.97006 3.99174 3.99988 4.01140 4.02161 Alpha virt. eigenvalues -- 4.02957 4.04371 4.04939 4.05426 4.07274 Alpha virt. eigenvalues -- 4.08288 4.09171 4.10149 4.11363 4.12672 Alpha virt. eigenvalues -- 4.12904 4.14538 4.15652 4.17694 4.18208 Alpha virt. eigenvalues -- 4.21474 4.22020 4.22599 4.24278 4.25420 Alpha virt. eigenvalues -- 4.25902 4.27606 4.28050 4.30952 4.31053 Alpha virt. eigenvalues -- 4.33314 4.35012 4.35606 4.38276 4.39265 Alpha virt. eigenvalues -- 4.40988 4.43169 4.43780 4.43992 4.45767 Alpha virt. eigenvalues -- 4.47527 4.48516 4.49905 4.51339 4.52691 Alpha virt. eigenvalues -- 4.52720 4.53445 4.56688 4.57012 4.58734 Alpha virt. eigenvalues -- 4.59569 4.60825 4.61951 4.62898 4.63970 Alpha virt. eigenvalues -- 4.64142 4.66240 4.68132 4.70310 4.72180 Alpha virt. eigenvalues -- 4.73291 4.74367 4.76311 4.77467 4.77953 Alpha virt. eigenvalues -- 4.79268 4.80379 4.82188 4.83302 4.85970 Alpha virt. eigenvalues -- 4.87099 4.89811 4.90817 4.91784 4.93355 Alpha virt. eigenvalues -- 4.94789 4.96767 4.97513 4.99362 5.00867 Alpha virt. eigenvalues -- 5.01683 5.03250 5.06227 5.07029 5.07803 Alpha virt. eigenvalues -- 5.08580 5.11805 5.12444 5.13427 5.14601 Alpha virt. eigenvalues -- 5.16211 5.18559 5.18957 5.20524 5.21141 Alpha virt. eigenvalues -- 5.21517 5.22747 5.24332 5.25432 5.25944 Alpha virt. eigenvalues -- 5.27776 5.30802 5.32692 5.33675 5.37102 Alpha virt. eigenvalues -- 5.37664 5.38949 5.40542 5.41022 5.43524 Alpha virt. eigenvalues -- 5.45639 5.48473 5.49077 5.50587 5.50950 Alpha virt. eigenvalues -- 5.53347 5.53846 5.57332 5.58720 5.60878 Alpha virt. eigenvalues -- 5.65143 5.66659 5.68970 5.69868 5.78531 Alpha virt. eigenvalues -- 5.82107 5.83074 5.84738 5.87507 5.89802 Alpha virt. eigenvalues -- 5.90936 5.92950 5.94577 5.96350 5.98118 Alpha virt. eigenvalues -- 6.00794 6.02056 6.05429 6.06950 6.12373 Alpha virt. eigenvalues -- 6.13739 6.16415 6.33442 6.38080 6.41984 Alpha virt. eigenvalues -- 6.48529 6.49917 6.52181 6.53831 6.55703 Alpha virt. eigenvalues -- 6.58354 6.60384 6.62799 6.64539 6.67200 Alpha virt. eigenvalues -- 6.68967 6.74710 6.77286 6.78815 6.79364 Alpha virt. eigenvalues -- 6.82034 6.88990 6.92738 6.94537 6.97757 Alpha virt. eigenvalues -- 7.01242 7.02968 7.05477 7.07310 7.11702 Alpha virt. eigenvalues -- 7.17645 7.18025 7.21260 7.24312 7.32100 Alpha virt. eigenvalues -- 7.39963 7.45646 7.51150 7.56252 7.62571 Alpha virt. eigenvalues -- 7.68356 7.74225 7.77467 7.97627 8.14111 Alpha virt. eigenvalues -- 8.34406 8.36624 15.04396 15.57076 16.62296 Alpha virt. eigenvalues -- 16.86565 17.55318 17.72354 18.20316 19.06434 Alpha virt. eigenvalues -- 20.20670 Beta occ. eigenvalues -- -19.31998 -19.29079 -19.26454 -10.35843 -10.33602 Beta occ. eigenvalues -- -10.29499 -10.28723 -10.28421 -10.27944 -1.22642 Beta occ. eigenvalues -- -1.14056 -1.02183 -0.91027 -0.85194 -0.80463 Beta occ. eigenvalues -- -0.80139 -0.68699 -0.66474 -0.61307 -0.58491 Beta occ. eigenvalues -- -0.57116 -0.55711 -0.54350 -0.52988 -0.49879 Beta occ. eigenvalues -- -0.49139 -0.48746 -0.47879 -0.47574 -0.46010 Beta occ. eigenvalues -- -0.45383 -0.44454 -0.42217 -0.37983 -0.37461 Beta occ. eigenvalues -- -0.36924 Beta virt. eigenvalues -- 0.01173 0.02781 0.03542 0.03769 0.04329 Beta virt. eigenvalues -- 0.05202 0.05644 0.05840 0.05929 0.06301 Beta virt. eigenvalues -- 0.07718 0.07882 0.08161 0.08735 0.10245 Beta virt. eigenvalues -- 0.10760 0.10984 0.11492 0.11739 0.11845 Beta virt. eigenvalues -- 0.12341 0.12722 0.13180 0.13357 0.14059 Beta virt. eigenvalues -- 0.14588 0.14620 0.14955 0.15097 0.15957 Beta virt. eigenvalues -- 0.16531 0.17175 0.17398 0.17849 0.18742 Beta virt. eigenvalues -- 0.19069 0.19861 0.20471 0.20811 0.21089 Beta virt. eigenvalues -- 0.21764 0.22691 0.22748 0.23471 0.23721 Beta virt. eigenvalues -- 0.23960 0.24227 0.24638 0.25435 0.26079 Beta virt. eigenvalues -- 0.26396 0.26857 0.27603 0.27945 0.28575 Beta virt. eigenvalues -- 0.29163 0.29475 0.29698 0.30398 0.30798 Beta virt. eigenvalues -- 0.31511 0.31880 0.32179 0.32457 0.33043 Beta virt. eigenvalues -- 0.33731 0.34122 0.34775 0.35032 0.35244 Beta virt. eigenvalues -- 0.36197 0.36446 0.36730 0.37482 0.37530 Beta virt. eigenvalues -- 0.38046 0.38175 0.38734 0.38971 0.39314 Beta virt. eigenvalues -- 0.39830 0.40352 0.41095 0.41564 0.42094 Beta virt. eigenvalues -- 0.42359 0.42469 0.43089 0.43644 0.44162 Beta virt. eigenvalues -- 0.44520 0.44663 0.45430 0.45712 0.46551 Beta virt. eigenvalues -- 0.46758 0.47145 0.47658 0.48040 0.48775 Beta virt. eigenvalues -- 0.49330 0.49532 0.49841 0.50867 0.51154 Beta virt. eigenvalues -- 0.51472 0.51660 0.51866 0.52536 0.53277 Beta virt. eigenvalues -- 0.53571 0.54025 0.54236 0.54281 0.55010 Beta virt. eigenvalues -- 0.55689 0.56189 0.56743 0.56960 0.58067 Beta virt. eigenvalues -- 0.58653 0.59492 0.59786 0.60519 0.60938 Beta virt. eigenvalues -- 0.61264 0.61550 0.62416 0.62962 0.63270 Beta virt. eigenvalues -- 0.63887 0.64213 0.65349 0.66524 0.67194 Beta virt. eigenvalues -- 0.67833 0.68133 0.69308 0.70065 0.70146 Beta virt. eigenvalues -- 0.71281 0.71921 0.73059 0.73527 0.73801 Beta virt. eigenvalues -- 0.74931 0.75514 0.75940 0.76159 0.76729 Beta virt. eigenvalues -- 0.76981 0.78154 0.78378 0.78675 0.80493 Beta virt. eigenvalues -- 0.80866 0.81019 0.81730 0.82724 0.83089 Beta virt. eigenvalues -- 0.83914 0.84524 0.85184 0.86459 0.86515 Beta virt. eigenvalues -- 0.87155 0.87452 0.88203 0.88334 0.89031 Beta virt. eigenvalues -- 0.89394 0.90322 0.90841 0.91694 0.92340 Beta virt. eigenvalues -- 0.92624 0.93216 0.94051 0.94685 0.95074 Beta virt. eigenvalues -- 0.95608 0.96171 0.96540 0.97096 0.97692 Beta virt. eigenvalues -- 0.98328 0.98629 1.00155 1.00560 1.00939 Beta virt. eigenvalues -- 1.01258 1.02278 1.02535 1.03103 1.03335 Beta virt. eigenvalues -- 1.04390 1.05555 1.05734 1.06826 1.07524 Beta virt. eigenvalues -- 1.07934 1.08251 1.08629 1.09648 1.10426 Beta virt. eigenvalues -- 1.10850 1.11176 1.11651 1.13152 1.13714 Beta virt. eigenvalues -- 1.14099 1.14956 1.15126 1.15718 1.16294 Beta virt. eigenvalues -- 1.16400 1.17684 1.18104 1.19037 1.19395 Beta virt. eigenvalues -- 1.20345 1.20846 1.21936 1.22596 1.23262 Beta virt. eigenvalues -- 1.23745 1.24509 1.24908 1.25785 1.26420 Beta virt. eigenvalues -- 1.26929 1.28071 1.28491 1.29399 1.29844 Beta virt. eigenvalues -- 1.30765 1.31111 1.32206 1.33173 1.33675 Beta virt. eigenvalues -- 1.34238 1.34510 1.36369 1.37359 1.37928 Beta virt. eigenvalues -- 1.38805 1.39183 1.40064 1.41011 1.41748 Beta virt. eigenvalues -- 1.42266 1.43385 1.44000 1.44717 1.45296 Beta virt. eigenvalues -- 1.45838 1.46514 1.46894 1.47780 1.48513 Beta virt. eigenvalues -- 1.48947 1.49931 1.50311 1.50749 1.51776 Beta virt. eigenvalues -- 1.52666 1.53675 1.54379 1.55173 1.55837 Beta virt. eigenvalues -- 1.56677 1.57016 1.57814 1.58018 1.58851 Beta virt. eigenvalues -- 1.59361 1.59637 1.61236 1.61595 1.61794 Beta virt. eigenvalues -- 1.62152 1.62874 1.64033 1.64577 1.64787 Beta virt. eigenvalues -- 1.65745 1.66321 1.66949 1.67561 1.67858 Beta virt. eigenvalues -- 1.68709 1.69978 1.70973 1.71475 1.72215 Beta virt. eigenvalues -- 1.72794 1.74191 1.74507 1.74700 1.75284 Beta virt. eigenvalues -- 1.75961 1.76755 1.77426 1.77763 1.78453 Beta virt. eigenvalues -- 1.79791 1.80756 1.81198 1.81364 1.82869 Beta virt. eigenvalues -- 1.83690 1.84647 1.86310 1.87207 1.87416 Beta virt. eigenvalues -- 1.88322 1.89063 1.90265 1.91004 1.91830 Beta virt. eigenvalues -- 1.92643 1.94078 1.94645 1.95677 1.95775 Beta virt. eigenvalues -- 1.97702 1.97868 1.99135 2.00572 2.01149 Beta virt. eigenvalues -- 2.01986 2.02655 2.03059 2.03682 2.04949 Beta virt. eigenvalues -- 2.05573 2.06147 2.08048 2.08745 2.10469 Beta virt. eigenvalues -- 2.11139 2.11935 2.12725 2.13909 2.14427 Beta virt. eigenvalues -- 2.14667 2.15364 2.15996 2.17495 2.17662 Beta virt. eigenvalues -- 2.19324 2.20643 2.21722 2.22878 2.23414 Beta virt. eigenvalues -- 2.24145 2.24986 2.26751 2.28095 2.29003 Beta virt. eigenvalues -- 2.29999 2.31337 2.32321 2.33620 2.34108 Beta virt. eigenvalues -- 2.35485 2.37060 2.38201 2.39928 2.40364 Beta virt. eigenvalues -- 2.43159 2.43509 2.45866 2.47414 2.49464 Beta virt. eigenvalues -- 2.49764 2.51673 2.52938 2.54468 2.56351 Beta virt. eigenvalues -- 2.57478 2.59264 2.61958 2.64826 2.65259 Beta virt. eigenvalues -- 2.66154 2.67176 2.69255 2.72261 2.74337 Beta virt. eigenvalues -- 2.74595 2.77610 2.79856 2.80818 2.83061 Beta virt. eigenvalues -- 2.84506 2.84890 2.87333 2.90439 2.92706 Beta virt. eigenvalues -- 2.95748 2.96875 2.98703 3.00362 3.00852 Beta virt. eigenvalues -- 3.02717 3.04265 3.05413 3.06505 3.09703 Beta virt. eigenvalues -- 3.09772 3.11138 3.11877 3.14546 3.17849 Beta virt. eigenvalues -- 3.20806 3.22875 3.24490 3.26231 3.27994 Beta virt. eigenvalues -- 3.28658 3.29786 3.30642 3.31680 3.33571 Beta virt. eigenvalues -- 3.35395 3.36996 3.38861 3.39665 3.41138 Beta virt. eigenvalues -- 3.42865 3.43457 3.43860 3.44766 3.46120 Beta virt. eigenvalues -- 3.47226 3.48633 3.49305 3.49656 3.52000 Beta virt. eigenvalues -- 3.53365 3.54760 3.55959 3.56836 3.57335 Beta virt. eigenvalues -- 3.58954 3.59570 3.59906 3.61668 3.62568 Beta virt. eigenvalues -- 3.63435 3.63907 3.66093 3.67681 3.68435 Beta virt. eigenvalues -- 3.69571 3.70162 3.70984 3.72189 3.72511 Beta virt. eigenvalues -- 3.74011 3.75158 3.75953 3.77880 3.78526 Beta virt. eigenvalues -- 3.80175 3.80755 3.82019 3.82489 3.83211 Beta virt. eigenvalues -- 3.85791 3.87189 3.87270 3.88310 3.89455 Beta virt. eigenvalues -- 3.90202 3.91133 3.93017 3.94810 3.95190 Beta virt. eigenvalues -- 3.96968 3.97502 3.99344 4.00749 4.01538 Beta virt. eigenvalues -- 4.02534 4.03378 4.04535 4.05493 4.05816 Beta virt. eigenvalues -- 4.07481 4.08507 4.09344 4.10422 4.11726 Beta virt. eigenvalues -- 4.12969 4.13421 4.14851 4.15864 4.18049 Beta virt. eigenvalues -- 4.18775 4.21728 4.22683 4.23036 4.24458 Beta virt. eigenvalues -- 4.25767 4.26241 4.27817 4.28303 4.31211 Beta virt. eigenvalues -- 4.31769 4.33507 4.35324 4.36051 4.38720 Beta virt. eigenvalues -- 4.39797 4.41242 4.43334 4.43961 4.44280 Beta virt. eigenvalues -- 4.45963 4.47853 4.48710 4.50215 4.51585 Beta virt. eigenvalues -- 4.52825 4.52946 4.53732 4.56875 4.57220 Beta virt. eigenvalues -- 4.59067 4.59873 4.61150 4.62280 4.63084 Beta virt. eigenvalues -- 4.64178 4.64408 4.66727 4.68222 4.70619 Beta virt. eigenvalues -- 4.72397 4.73549 4.74570 4.76547 4.77644 Beta virt. eigenvalues -- 4.78078 4.79501 4.80596 4.82328 4.83420 Beta virt. eigenvalues -- 4.86212 4.87251 4.90013 4.91004 4.91903 Beta virt. eigenvalues -- 4.93506 4.94923 4.97015 4.97776 4.99587 Beta virt. eigenvalues -- 5.01010 5.01891 5.03487 5.06449 5.07252 Beta virt. eigenvalues -- 5.07894 5.08862 5.11924 5.12696 5.13668 Beta virt. eigenvalues -- 5.14724 5.16435 5.18720 5.19188 5.20637 Beta virt. eigenvalues -- 5.21320 5.21853 5.23003 5.24719 5.25614 Beta virt. eigenvalues -- 5.26113 5.27893 5.30930 5.32816 5.33879 Beta virt. eigenvalues -- 5.37179 5.37827 5.39132 5.40821 5.41114 Beta virt. eigenvalues -- 5.43705 5.45819 5.48752 5.49283 5.50701 Beta virt. eigenvalues -- 5.51005 5.53692 5.53995 5.57549 5.58847 Beta virt. eigenvalues -- 5.61013 5.65287 5.66902 5.69233 5.70065 Beta virt. eigenvalues -- 5.79069 5.82231 5.83252 5.84830 5.87605 Beta virt. eigenvalues -- 5.89884 5.91058 5.93232 5.94726 5.96470 Beta virt. eigenvalues -- 5.98187 6.00899 6.02392 6.05722 6.07022 Beta virt. eigenvalues -- 6.12477 6.13873 6.16752 6.33857 6.38303 Beta virt. eigenvalues -- 6.42425 6.48921 6.50198 6.52374 6.54120 Beta virt. eigenvalues -- 6.56107 6.58490 6.60566 6.62915 6.64583 Beta virt. eigenvalues -- 6.67391 6.69019 6.74915 6.77379 6.78890 Beta virt. eigenvalues -- 6.79722 6.82115 6.89391 6.93259 6.94903 Beta virt. eigenvalues -- 6.98210 7.01534 7.03565 7.05916 7.07618 Beta virt. eigenvalues -- 7.12135 7.18086 7.18253 7.21502 7.24506 Beta virt. eigenvalues -- 7.32676 7.40248 7.45919 7.51609 7.56308 Beta virt. eigenvalues -- 7.62960 7.68377 7.74588 7.77930 7.97653 Beta virt. eigenvalues -- 8.14593 8.34848 8.36850 15.04920 15.57513 Beta virt. eigenvalues -- 16.63443 16.86624 17.55409 17.72441 18.20322 Beta virt. eigenvalues -- 19.06469 20.21012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.506245 0.460884 0.384256 0.440620 -0.313909 0.007856 2 H 0.460884 0.358393 -0.000263 0.014274 -0.025440 -0.010170 3 H 0.384256 -0.000263 0.388646 -0.024851 -0.051170 -0.006767 4 H 0.440620 0.014274 -0.024851 0.413046 -0.048090 0.008867 5 C -0.313909 -0.025440 -0.051170 -0.048090 5.905109 -0.244027 6 C 0.007856 -0.010170 -0.006767 0.008867 -0.244027 6.230539 7 H 0.059108 0.008143 -0.000999 0.004605 -0.108226 0.519037 8 H -0.026456 -0.008023 0.005856 0.000362 -0.020210 0.339368 9 C -0.058000 -0.000480 -0.028080 0.011365 0.240415 -0.384495 10 H 0.014601 -0.003077 0.013618 0.001560 0.046083 -0.035042 11 C -0.038772 -0.005085 -0.008642 -0.004601 0.025785 -0.091349 12 H 0.001185 0.000225 -0.001674 -0.000390 0.006974 -0.008787 13 H -0.001733 -0.000405 -0.000512 -0.000059 -0.000844 -0.014449 14 H -0.003298 -0.000103 -0.000431 -0.000468 0.001208 -0.005155 15 C -0.174205 -0.033075 0.023026 -0.033634 -0.856485 0.055095 16 H 0.003494 -0.001666 0.002016 -0.001021 -0.057153 -0.042465 17 H -0.018536 -0.001890 0.001048 -0.005003 -0.086298 -0.008457 18 H -0.020694 -0.003931 0.000361 -0.008013 -0.044257 0.004198 19 O 0.083869 0.002551 -0.004155 -0.014661 -0.530470 0.168654 20 O 0.051404 0.001279 0.013587 0.003036 -0.029440 -0.001665 21 O -0.008158 -0.000676 -0.000263 -0.000181 0.037720 -0.037651 22 H -0.008565 -0.000439 -0.000284 0.000862 -0.029693 0.025133 7 8 9 10 11 12 1 C 0.059108 -0.026456 -0.058000 0.014601 -0.038772 0.001185 2 H 0.008143 -0.008023 -0.000480 -0.003077 -0.005085 0.000225 3 H -0.000999 0.005856 -0.028080 0.013618 -0.008642 -0.001674 4 H 0.004605 0.000362 0.011365 0.001560 -0.004601 -0.000390 5 C -0.108226 -0.020210 0.240415 0.046083 0.025785 0.006974 6 C 0.519037 0.339368 -0.384495 -0.035042 -0.091349 -0.008787 7 H 0.739147 -0.206634 -0.075648 0.009474 -0.055417 0.000144 8 H -0.206634 0.778792 -0.142825 -0.006387 0.018171 -0.003327 9 C -0.075648 -0.142825 6.989763 0.042758 -0.649152 -0.073932 10 H 0.009474 -0.006387 0.042758 0.745138 0.002432 0.000290 11 C -0.055417 0.018171 -0.649152 0.002432 6.533169 0.432952 12 H 0.000144 -0.003327 -0.073932 0.000290 0.432952 0.371078 13 H 0.000146 -0.003068 -0.034413 0.000080 0.395080 0.000109 14 H -0.000951 -0.003614 -0.055524 0.000572 0.419993 0.007072 15 C -0.125686 0.016421 -0.047437 -0.035414 0.008822 -0.000182 16 H -0.035082 0.007175 0.007570 -0.005003 -0.000393 -0.000350 17 H -0.010052 -0.003110 0.001433 -0.000316 0.002511 0.000128 18 H -0.000188 -0.001582 -0.009026 -0.003206 0.000843 0.000230 19 O 0.025904 -0.001723 -0.041270 0.051582 -0.006501 0.000331 20 O -0.022949 0.019103 -0.325353 -0.031874 0.057147 0.004559 21 O -0.042677 0.021926 -0.044578 0.010273 -0.013163 0.003119 22 H -0.024264 0.009332 0.004123 0.004625 0.011000 0.000348 13 14 15 16 17 18 1 C -0.001733 -0.003298 -0.174205 0.003494 -0.018536 -0.020694 2 H -0.000405 -0.000103 -0.033075 -0.001666 -0.001890 -0.003931 3 H -0.000512 -0.000431 0.023026 0.002016 0.001048 0.000361 4 H -0.000059 -0.000468 -0.033634 -0.001021 -0.005003 -0.008013 5 C -0.000844 0.001208 -0.856485 -0.057153 -0.086298 -0.044257 6 C -0.014449 -0.005155 0.055095 -0.042465 -0.008457 0.004198 7 H 0.000146 -0.000951 -0.125686 -0.035082 -0.010052 -0.000188 8 H -0.003068 -0.003614 0.016421 0.007175 -0.003110 -0.001582 9 C -0.034413 -0.055524 -0.047437 0.007570 0.001433 -0.009026 10 H 0.000080 0.000572 -0.035414 -0.005003 -0.000316 -0.003206 11 C 0.395080 0.419993 0.008822 -0.000393 0.002511 0.000843 12 H 0.000109 0.007072 -0.000182 -0.000350 0.000128 0.000230 13 H 0.385444 -0.005327 0.001181 0.000113 0.000138 0.000040 14 H -0.005327 0.351566 0.001856 0.000062 0.000243 0.000028 15 C 0.001181 0.001856 7.344430 0.470404 0.473755 0.437353 16 H 0.000113 0.000062 0.470404 0.379870 0.018731 -0.006623 17 H 0.000138 0.000243 0.473755 0.018731 0.364190 -0.011723 18 H 0.000040 0.000028 0.437353 -0.006623 -0.011723 0.417445 19 O -0.000755 -0.000771 -0.075421 0.011280 -0.003055 0.001835 20 O 0.004157 -0.019041 0.001734 0.001322 0.000167 -0.000270 21 O -0.000214 -0.002218 0.003286 0.000602 0.000187 0.000162 22 H -0.000255 -0.000107 0.008736 0.000977 0.000422 -0.000500 19 20 21 22 1 C 0.083869 0.051404 -0.008158 -0.008565 2 H 0.002551 0.001279 -0.000676 -0.000439 3 H -0.004155 0.013587 -0.000263 -0.000284 4 H -0.014661 0.003036 -0.000181 0.000862 5 C -0.530470 -0.029440 0.037720 -0.029693 6 C 0.168654 -0.001665 -0.037651 0.025133 7 H 0.025904 -0.022949 -0.042677 -0.024264 8 H -0.001723 0.019103 0.021926 0.009332 9 C -0.041270 -0.325353 -0.044578 0.004123 10 H 0.051582 -0.031874 0.010273 0.004625 11 C -0.006501 0.057147 -0.013163 0.011000 12 H 0.000331 0.004559 0.003119 0.000348 13 H -0.000755 0.004157 -0.000214 -0.000255 14 H -0.000771 -0.019041 -0.002218 -0.000107 15 C -0.075421 0.001734 0.003286 0.008736 16 H 0.011280 0.001322 0.000602 0.000977 17 H -0.003055 0.000167 0.000187 0.000422 18 H 0.001835 -0.000270 0.000162 -0.000500 19 O 9.236437 0.018888 -0.011209 0.007315 20 O 0.018888 9.087600 -0.274150 0.035199 21 O -0.011209 -0.274150 8.631149 0.162615 22 H 0.007315 0.035199 0.162615 0.537548 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.028994 0.000466 0.004690 -0.004028 -0.009515 0.001763 2 H 0.000466 0.000751 0.001286 -0.002703 -0.000477 -0.000865 3 H 0.004690 0.001286 0.001173 -0.005979 -0.003743 -0.000870 4 H -0.004028 -0.002703 -0.005979 0.020552 0.000773 0.001970 5 C -0.009515 -0.000477 -0.003743 0.000773 0.087412 0.032685 6 C 0.001763 -0.000865 -0.000870 0.001970 0.032685 -0.089108 7 H 0.004241 0.000168 -0.000224 0.001112 0.008281 0.000765 8 H -0.003351 0.000310 0.001035 -0.001599 -0.012384 0.015756 9 C -0.006102 -0.002366 -0.013446 0.010943 -0.008020 0.002082 10 H -0.000853 0.000430 0.000650 -0.002425 -0.003286 -0.001545 11 C 0.000313 -0.000124 0.000640 -0.000725 -0.000851 0.015432 12 H 0.000202 0.000052 0.000000 -0.000117 -0.000276 0.002047 13 H -0.000372 -0.000034 -0.000139 0.000110 0.000058 0.006292 14 H 0.001002 0.000082 0.000273 -0.000075 0.000116 -0.003906 15 C -0.003827 0.002040 0.003652 -0.012401 -0.057319 -0.014125 16 H -0.001049 -0.000075 0.000127 0.000138 0.003409 0.000298 17 H -0.000724 -0.000015 0.000502 -0.001056 -0.005568 -0.000408 18 H 0.002541 0.000216 -0.000345 -0.000370 -0.001745 -0.000877 19 O 0.001193 -0.000137 0.001147 -0.001728 -0.003060 -0.004176 20 O 0.000621 0.000156 0.001729 -0.001634 -0.010456 -0.007254 21 O -0.003231 -0.000230 -0.000957 0.000382 0.004814 0.015540 22 H -0.000820 -0.000093 -0.000300 0.000281 -0.000524 0.005364 7 8 9 10 11 12 1 C 0.004241 -0.003351 -0.006102 -0.000853 0.000313 0.000202 2 H 0.000168 0.000310 -0.002366 0.000430 -0.000124 0.000052 3 H -0.000224 0.001035 -0.013446 0.000650 0.000640 0.000000 4 H 0.001112 -0.001599 0.010943 -0.002425 -0.000725 -0.000117 5 C 0.008281 -0.012384 -0.008020 -0.003286 -0.000851 -0.000276 6 C 0.000765 0.015756 0.002082 -0.001545 0.015432 0.002047 7 H 0.022639 0.002314 0.032063 -0.001296 -0.005913 0.000238 8 H 0.002314 0.011321 -0.050995 0.000804 0.008076 0.001065 9 C 0.032063 -0.050995 1.026783 -0.008243 -0.078230 -0.012433 10 H -0.001296 0.000804 -0.008243 0.005708 0.000416 0.000029 11 C -0.005913 0.008076 -0.078230 0.000416 -0.009197 0.002666 12 H 0.000238 0.001065 -0.012433 0.000029 0.002666 0.001481 13 H 0.000161 0.000036 -0.008950 -0.000163 0.015409 0.000099 14 H -0.001018 0.001312 0.005287 0.000278 0.000463 0.000313 15 C -0.009726 0.007663 -0.009769 0.004684 0.000273 0.000103 16 H 0.001866 -0.001327 0.000850 -0.000006 0.000033 -0.000005 17 H -0.000112 -0.000158 -0.001297 0.000232 0.000340 0.000004 18 H -0.001463 0.001656 0.000023 0.000091 -0.000233 -0.000011 19 O -0.001041 0.000638 0.004424 -0.001464 0.000130 0.000011 20 O 0.005653 -0.000224 -0.016572 0.007149 0.009128 0.000639 21 O -0.001929 -0.001079 -0.037974 -0.002333 0.005405 0.000289 22 H -0.000399 -0.000113 -0.008440 -0.001123 0.001677 0.000087 13 14 15 16 17 18 1 C -0.000372 0.001002 -0.003827 -0.001049 -0.000724 0.002541 2 H -0.000034 0.000082 0.002040 -0.000075 -0.000015 0.000216 3 H -0.000139 0.000273 0.003652 0.000127 0.000502 -0.000345 4 H 0.000110 -0.000075 -0.012401 0.000138 -0.001056 -0.000370 5 C 0.000058 0.000116 -0.057319 0.003409 -0.005568 -0.001745 6 C 0.006292 -0.003906 -0.014125 0.000298 -0.000408 -0.000877 7 H 0.000161 -0.001018 -0.009726 0.001866 -0.000112 -0.001463 8 H 0.000036 0.001312 0.007663 -0.001327 -0.000158 0.001656 9 C -0.008950 0.005287 -0.009769 0.000850 -0.001297 0.000023 10 H -0.000163 0.000278 0.004684 -0.000006 0.000232 0.000091 11 C 0.015409 0.000463 0.000273 0.000033 0.000340 -0.000233 12 H 0.000099 0.000313 0.000103 -0.000005 0.000004 -0.000011 13 H 0.037798 -0.008276 -0.000517 -0.000031 -0.000023 -0.000034 14 H -0.008276 0.021591 0.000342 0.000056 0.000028 -0.000006 15 C -0.000517 0.000342 0.080319 -0.005170 0.006057 0.002380 16 H -0.000031 0.000056 -0.005170 -0.001104 -0.000706 0.001772 17 H -0.000023 0.000028 0.006057 -0.000706 0.000895 0.001054 18 H -0.000034 -0.000006 0.002380 0.001772 0.001054 -0.005362 19 O 0.000027 -0.000205 0.004778 -0.000305 0.000460 0.000421 20 O 0.001586 -0.004769 0.005135 -0.000139 0.000025 0.000508 21 O 0.000916 -0.001959 -0.001897 -0.000106 -0.000025 -0.000057 22 H 0.000337 -0.000344 -0.001517 -0.000226 -0.000075 0.000011 19 20 21 22 1 C 0.001193 0.000621 -0.003231 -0.000820 2 H -0.000137 0.000156 -0.000230 -0.000093 3 H 0.001147 0.001729 -0.000957 -0.000300 4 H -0.001728 -0.001634 0.000382 0.000281 5 C -0.003060 -0.010456 0.004814 -0.000524 6 C -0.004176 -0.007254 0.015540 0.005364 7 H -0.001041 0.005653 -0.001929 -0.000399 8 H 0.000638 -0.000224 -0.001079 -0.000113 9 C 0.004424 -0.016572 -0.037974 -0.008440 10 H -0.001464 0.007149 -0.002333 -0.001123 11 C 0.000130 0.009128 0.005405 0.001677 12 H 0.000011 0.000639 0.000289 0.000087 13 H 0.000027 0.001586 0.000916 0.000337 14 H -0.000205 -0.004769 -0.001959 -0.000344 15 C 0.004778 0.005135 -0.001897 -0.001517 16 H -0.000305 -0.000139 -0.000106 -0.000226 17 H 0.000460 0.000025 -0.000025 -0.000075 18 H 0.000421 0.000508 -0.000057 0.000011 19 O 0.002426 -0.003738 0.001990 0.001558 20 O -0.003738 0.052996 -0.044335 -0.014510 21 O 0.001990 -0.044335 0.207760 0.014559 22 H 0.001558 -0.014510 0.014559 -0.006510 Mulliken charges and spin densities: 1 2 1 C -1.341195 0.012154 2 H 0.248973 -0.001160 3 H 0.295677 -0.009100 4 H 0.242375 0.001420 5 C 2.182419 0.020323 6 C -0.468269 -0.023139 7 H 0.343064 0.056378 8 H 0.210454 -0.019244 9 C 0.672786 0.819618 10 H 0.177231 -0.002265 11 C -1.034830 -0.034871 12 H 0.259901 -0.003518 13 H 0.275547 0.044292 14 H 0.314408 0.010584 15 C -1.464558 0.001160 16 H 0.246138 -0.001701 17 H 0.285489 -0.000569 18 H 0.247516 0.000171 19 O -0.918655 0.003349 20 O -0.594441 -0.018305 21 O -0.435902 0.155543 22 H 0.255873 -0.011120 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.554170 0.003314 5 C 2.182419 0.020323 6 C 0.085249 0.013995 9 C 0.672786 0.819618 11 C -0.184975 0.016488 15 C -0.685415 -0.000939 19 O -0.741424 0.001083 20 O -0.594441 -0.018305 21 O -0.180029 0.144423 APT charges: 1 1 C -0.025867 2 H 0.003031 3 H -0.003633 4 H -0.005508 5 C 0.503510 6 C -0.044486 7 H -0.014600 8 H 0.003296 9 C 0.236476 10 H 0.258957 11 C 0.026713 12 H 0.002376 13 H -0.023769 14 H 0.006065 15 C 0.004027 16 H -0.003287 17 H 0.001286 18 H -0.010315 19 O -0.646918 20 O -0.085463 21 O -0.481161 22 H 0.299270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031977 5 C 0.503510 6 C -0.055791 9 C 0.236476 11 C 0.011385 15 C -0.008288 19 O -0.387960 20 O -0.085463 21 O -0.181891 Electronic spatial extent (au): = 1344.7548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5647 Y= -2.6602 Z= -0.2331 Tot= 3.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4082 YY= -57.2815 ZZ= -54.5182 XY= 2.8040 XZ= 0.2384 YZ= 0.5932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3389 YY= -0.2122 ZZ= 2.5511 XY= 2.8040 XZ= 0.2384 YZ= 0.5932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8335 YYY= 8.8348 ZZZ= 6.3267 XYY= 0.6236 XXY= -10.5721 XXZ= -0.1274 XZZ= -0.3392 YZZ= 6.9927 YYZ= -0.2975 XYZ= -0.8203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1028.0033 YYYY= -453.8564 ZZZZ= -252.8433 XXXY= 10.9509 XXXZ= 4.0579 YYYX= -4.8514 YYYZ= 5.0476 ZZZX= 2.7307 ZZZY= 5.9047 XXYY= -270.9868 XXZZ= -214.9694 YYZZ= -117.3526 XXYZ= -1.1522 YYXZ= -5.5855 ZZXY= 0.9891 N-N= 5.122157198549D+02 E-N=-2.104846119364D+03 KE= 4.593600633414D+02 Exact polarizability: 97.458 1.705 94.501 -0.590 -0.700 80.766 Approx polarizability: 92.962 0.008 102.989 -1.311 -0.995 91.443 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00030 0.33774 0.12051 0.11266 2 H(1) -0.00001 -0.04099 -0.01463 -0.01367 3 H(1) 0.00019 0.86503 0.30866 0.28854 4 H(1) -0.00012 -0.54409 -0.19414 -0.18149 5 C(13) 0.02631 29.58196 10.55558 9.86748 6 C(13) -0.02414 -27.13501 -9.68244 -9.05126 7 H(1) 0.01806 80.71850 28.80237 26.92479 8 H(1) 0.00084 3.76136 1.34215 1.25465 9 C(13) 0.06216 69.87803 24.93422 23.30880 10 H(1) 0.00002 0.07641 0.02727 0.02549 11 C(13) -0.00859 -9.66136 -3.44741 -3.22268 12 H(1) 0.00358 15.98839 5.70505 5.33315 13 H(1) 0.02678 119.68155 42.70535 39.92147 14 H(1) 0.00659 29.45405 10.50994 9.82481 15 C(13) -0.00131 -1.47241 -0.52539 -0.49114 16 H(1) -0.00003 -0.12987 -0.04634 -0.04332 17 H(1) -0.00001 -0.03980 -0.01420 -0.01328 18 H(1) 0.00013 0.57282 0.20440 0.19107 19 O(17) -0.00060 0.36235 0.12930 0.12087 20 O(17) 0.18380 -111.41908 -39.75710 -37.16540 21 O(17) 0.01542 -9.34588 -3.33484 -3.11745 22 H(1) -0.00245 -10.93035 -3.90022 -3.64597 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009863 -0.008571 -0.001293 2 Atom 0.003659 -0.000442 -0.003217 3 Atom 0.007377 -0.007993 0.000616 4 Atom 0.003300 -0.002660 -0.000639 5 Atom 0.032258 -0.018976 -0.013282 6 Atom 0.005156 -0.006605 0.001448 7 Atom 0.000952 -0.005551 0.004599 8 Atom 0.003069 -0.004686 0.001617 9 Atom -0.294713 -0.348547 0.643260 10 Atom 0.002645 -0.000023 -0.002622 11 Atom 0.007457 -0.003709 -0.003747 12 Atom -0.007235 0.014442 -0.007206 13 Atom 0.003420 -0.001977 -0.001443 14 Atom 0.011298 -0.004154 -0.007144 15 Atom 0.003958 -0.003105 -0.000853 16 Atom 0.002919 -0.001867 -0.001053 17 Atom 0.002636 -0.001715 -0.000921 18 Atom 0.002738 -0.001566 -0.001172 19 Atom 0.013216 -0.006436 -0.006780 20 Atom 0.347177 -0.083699 -0.263478 21 Atom -0.328160 0.326885 0.001276 22 Atom 0.019855 0.001618 -0.021473 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000569 -0.002833 -0.002389 2 Atom -0.003949 0.001059 -0.000678 3 Atom -0.003499 0.009487 -0.003261 4 Atom -0.000136 0.002528 -0.000326 5 Atom 0.018192 0.020535 0.007349 6 Atom 0.000220 -0.007496 -0.003836 7 Atom 0.002237 -0.010598 -0.003268 8 Atom -0.007851 -0.009113 0.006025 9 Atom -0.192928 0.502834 -0.451383 10 Atom 0.005532 0.005423 0.003878 11 Atom 0.018149 0.015122 0.007664 12 Atom 0.007632 0.001632 0.004002 13 Atom 0.007374 0.008172 0.001832 14 Atom 0.009437 -0.006517 -0.003939 15 Atom 0.001387 -0.003408 -0.001470 16 Atom 0.001245 -0.001821 -0.000869 17 Atom -0.000945 -0.001896 0.000400 18 Atom 0.000672 -0.000375 -0.000193 19 Atom 0.006513 0.004610 0.000715 20 Atom 0.284999 0.064231 0.224831 21 Atom -0.127941 0.090052 -0.464466 22 Atom 0.017747 0.001906 -0.006639 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0094 -1.259 -0.449 -0.420 0.0731 0.9493 0.3058 1 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.2211 -0.3145 0.9232 Bcc 0.0105 1.415 0.505 0.472 0.9725 0.0001 -0.2329 Baa -0.0034 -1.807 -0.645 -0.603 -0.0845 0.1146 0.9898 2 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 0.5250 0.8494 -0.0535 Bcc 0.0062 3.322 1.185 1.108 0.8469 -0.5151 0.1320 Baa -0.0091 -4.856 -1.733 -1.620 0.0419 0.9588 0.2808 3 H(1) Bbb -0.0059 -3.171 -1.131 -1.058 -0.6027 -0.1999 0.7725 Bcc 0.0150 8.026 2.864 2.677 0.7968 -0.2016 0.5695 Baa -0.0027 -1.458 -0.520 -0.486 -0.0832 0.9646 0.2504 4 H(1) Bbb -0.0018 -0.966 -0.345 -0.322 -0.4335 -0.2613 0.8625 Bcc 0.0045 2.425 0.865 0.809 0.8973 -0.0368 0.4399 Baa -0.0249 -3.344 -1.193 -1.115 -0.2379 0.9540 -0.1826 5 C(13) Bbb -0.0211 -2.838 -1.013 -0.947 -0.3816 0.0811 0.9207 Bcc 0.0461 6.182 2.206 2.062 0.8932 0.2888 0.3448 Baa -0.0088 -1.184 -0.422 -0.395 0.2523 0.8316 0.4948 6 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.5954 -0.5365 0.5981 Bcc 0.0114 1.529 0.546 0.510 0.7628 0.1437 -0.6304 Baa -0.0081 -4.303 -1.536 -1.435 0.7210 0.2149 0.6588 7 H(1) Bbb -0.0062 -3.332 -1.189 -1.112 -0.2899 0.9570 0.0051 Bcc 0.0143 7.636 2.725 2.547 -0.6294 -0.1947 0.7523 Baa -0.0096 -5.115 -1.825 -1.706 0.4893 0.8694 -0.0695 8 H(1) Bbb -0.0066 -3.504 -1.250 -1.169 0.5520 -0.2469 0.7964 Bcc 0.0162 8.619 3.075 2.875 0.6752 -0.4281 -0.6007 Baa -0.5234 -70.236 -25.062 -23.428 -0.1225 0.9067 0.4036 9 C(13) Bbb -0.5125 -68.774 -24.540 -22.941 0.9188 0.2574 -0.2992 Bcc 1.0359 139.010 49.602 46.369 0.3752 -0.3342 0.8646 Baa -0.0061 -3.239 -1.156 -1.081 -0.4512 -0.1513 0.8795 10 H(1) Bbb -0.0043 -2.313 -0.826 -0.772 -0.5468 0.8258 -0.1385 Bcc 0.0104 5.553 1.981 1.852 0.7053 0.5434 0.4553 Baa -0.0182 -2.443 -0.872 -0.815 0.6703 -0.6511 -0.3561 11 C(13) Bbb -0.0111 -1.496 -0.534 -0.499 -0.1140 -0.5644 0.8176 Bcc 0.0293 3.938 1.405 1.314 0.7333 0.5075 0.4525 Baa -0.0097 -5.186 -1.850 -1.730 0.9451 -0.2674 -0.1878 12 H(1) Bbb -0.0079 -4.209 -1.502 -1.404 0.1305 -0.2180 0.9672 Bcc 0.0176 9.394 3.352 3.134 0.2996 0.9386 0.1711 Baa -0.0093 -4.988 -1.780 -1.664 0.6529 -0.5149 -0.5555 13 H(1) Bbb -0.0036 -1.899 -0.678 -0.633 0.0090 0.7386 -0.6741 Bcc 0.0129 6.888 2.458 2.297 0.7574 0.4351 0.4868 Baa -0.0099 -5.262 -1.878 -1.755 0.0007 0.5672 0.8236 14 H(1) Bbb -0.0082 -4.368 -1.558 -1.457 -0.5073 0.7100 -0.4885 Bcc 0.0180 9.630 3.436 3.212 0.8618 0.4174 -0.2882 Baa -0.0038 -0.516 -0.184 -0.172 0.0631 0.8656 0.4967 15 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 0.5029 -0.4575 0.7334 Bcc 0.0061 0.821 0.293 0.274 0.8620 0.2036 -0.4642 Baa -0.0024 -1.292 -0.461 -0.431 -0.0261 0.8593 0.5109 16 H(1) Bbb -0.0016 -0.843 -0.301 -0.281 0.4392 -0.4492 0.7780 Bcc 0.0040 2.134 0.762 0.712 0.8980 0.2447 -0.3657 Baa -0.0019 -1.020 -0.364 -0.340 0.1921 0.9810 -0.0281 17 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.3878 -0.0495 0.9204 Bcc 0.0037 1.949 0.695 0.650 0.9015 -0.1877 -0.3900 Baa -0.0017 -0.910 -0.325 -0.303 -0.1229 0.9576 0.2604 18 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 0.1339 -0.2440 0.9605 Bcc 0.0029 1.536 0.548 0.512 0.9833 0.1529 -0.0982 Baa -0.0088 0.635 0.227 0.212 -0.3407 0.7950 0.5020 19 O(17) Bbb -0.0073 0.531 0.189 0.177 -0.0179 -0.5393 0.8419 Bcc 0.0161 -1.166 -0.416 -0.389 0.9400 0.2778 0.1980 Baa -0.4337 31.380 11.197 10.467 0.1653 -0.6248 0.7631 20 O(17) Bbb -0.0887 6.416 2.289 2.140 -0.4939 0.6173 0.6124 Bcc 0.5223 -37.796 -13.486 -12.607 0.8537 0.4781 0.2066 Baa -0.3524 25.502 9.100 8.507 0.9879 0.1379 -0.0704 21 O(17) Bbb -0.3281 23.740 8.471 7.919 -0.0221 0.5754 0.8175 Bcc 0.6805 -49.242 -17.571 -16.425 -0.1533 0.8061 -0.5715 Baa -0.0244 -13.043 -4.654 -4.351 -0.1827 0.3577 0.9158 22 H(1) Bbb -0.0063 -3.366 -1.201 -1.123 -0.4944 0.7717 -0.4000 Bcc 0.0308 16.409 5.855 5.474 0.8498 0.5258 -0.0358 --------------------------------------------------------------------------------- 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 --- -82.4078 -45.4253 -2.5478 -0.0009 -0.0005 0.0010 Low frequencies --- 23.7456 65.8086 82.0340 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 183.6701148 17.5441798 86.6685863 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 -- -70.0303 60.4190 81.2601 Red. masses -- 4.6264 3.7182 2.8183 Frc consts -- 0.0134 0.0080 0.0110 IR Inten -- 21.9569 15.5055 0.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.05 -0.09 0.16 0.10 0.16 0.05 0.03 2 1 0.08 0.00 -0.10 -0.16 0.10 0.22 0.26 0.06 0.05 3 1 0.04 -0.10 -0.05 -0.10 0.30 0.09 0.20 -0.02 0.07 4 1 0.03 -0.02 -0.05 -0.07 0.17 0.06 0.15 0.16 -0.01 5 6 -0.03 0.01 0.00 -0.01 0.03 -0.02 0.01 0.00 0.02 6 6 -0.04 0.02 0.02 -0.01 0.02 -0.02 0.00 -0.13 0.11 7 1 -0.05 0.01 0.02 -0.01 0.02 -0.02 -0.03 -0.25 0.01 8 1 -0.04 0.02 0.02 0.02 0.02 -0.03 0.02 -0.18 0.23 9 6 -0.04 -0.02 0.01 -0.02 -0.05 -0.03 -0.02 -0.05 0.08 10 1 0.31 -0.10 0.31 0.43 0.18 0.10 -0.05 -0.01 0.01 11 6 0.03 -0.11 0.12 -0.01 -0.05 -0.14 -0.15 0.11 -0.16 12 1 0.12 -0.08 0.19 0.01 -0.04 -0.22 -0.29 0.05 -0.22 13 1 -0.02 -0.24 0.13 -0.01 0.02 -0.12 0.00 0.31 -0.21 14 1 0.06 -0.12 0.14 -0.01 -0.13 -0.14 -0.25 0.13 -0.24 15 6 -0.06 0.10 -0.04 0.01 -0.13 -0.01 -0.06 0.08 -0.06 16 1 -0.10 0.15 0.02 0.06 -0.22 -0.10 -0.17 0.07 -0.04 17 1 -0.07 0.13 -0.12 -0.02 -0.20 0.11 -0.03 0.09 -0.07 18 1 -0.04 0.07 -0.06 0.01 -0.11 -0.02 -0.04 0.14 -0.12 19 8 -0.05 -0.01 0.08 0.03 0.11 -0.17 -0.05 0.00 0.01 20 8 -0.24 0.05 -0.15 -0.07 -0.09 0.04 0.02 -0.01 0.04 21 8 0.33 0.02 -0.02 0.11 0.00 0.21 0.09 -0.06 -0.03 22 1 0.37 -0.21 0.26 0.16 -0.16 0.23 0.10 -0.10 -0.03 4 5 6 A A A Frequencies -- 112.4831 168.2222 228.7085 Red. masses -- 1.0588 3.5936 1.7290 Frc consts -- 0.0079 0.0599 0.0533 IR Inten -- 0.2078 3.9169 2.7198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.11 -0.03 0.01 0.10 0.01 0.04 2 1 0.00 -0.01 -0.01 -0.07 -0.05 -0.02 0.55 0.09 0.05 3 1 0.02 0.00 0.00 0.20 0.07 0.13 -0.03 -0.30 -0.15 4 1 0.02 -0.01 -0.01 0.23 -0.13 -0.12 -0.13 0.32 0.23 5 6 0.00 0.00 0.00 0.06 0.00 0.05 0.02 -0.04 0.01 6 6 -0.01 0.00 0.01 -0.01 0.10 0.11 0.03 -0.06 0.01 7 1 -0.01 0.00 0.01 -0.03 0.18 0.18 0.11 -0.12 -0.05 8 1 -0.02 0.00 0.02 -0.03 0.14 0.01 -0.01 -0.10 0.09 9 6 -0.01 0.01 0.01 -0.02 0.02 0.10 -0.03 0.04 -0.07 10 1 0.02 0.00 0.01 0.38 0.05 0.18 0.00 -0.03 -0.02 11 6 0.02 -0.02 -0.03 0.04 -0.01 -0.10 0.00 -0.01 0.01 12 1 0.01 -0.05 0.53 0.10 0.03 -0.31 0.04 0.01 -0.01 13 1 0.41 -0.37 -0.33 0.03 0.16 -0.06 -0.08 -0.05 0.05 14 1 -0.30 0.33 -0.32 0.03 -0.24 -0.09 0.06 -0.03 0.06 15 6 -0.01 -0.01 -0.02 -0.02 -0.11 -0.07 0.02 -0.04 0.00 16 1 -0.01 -0.01 -0.01 -0.02 -0.09 -0.06 0.12 0.16 0.17 17 1 -0.02 -0.01 -0.02 -0.17 -0.12 -0.09 -0.17 0.04 -0.23 18 1 0.00 -0.02 -0.03 0.07 -0.20 -0.17 0.09 -0.32 0.02 19 8 0.01 0.00 0.00 0.19 0.01 0.06 -0.02 -0.03 -0.03 20 8 -0.01 0.00 0.01 -0.21 0.04 -0.03 -0.05 0.01 -0.04 21 8 -0.01 0.02 0.02 -0.14 -0.03 -0.09 -0.06 0.11 0.07 22 1 -0.01 0.02 0.02 -0.19 0.08 0.08 -0.04 0.05 0.02 7 8 9 A A A Frequencies -- 234.9083 273.1930 298.2718 Red. masses -- 1.4562 1.2930 2.2760 Frc consts -- 0.0473 0.0569 0.1193 IR Inten -- 1.6650 3.0323 11.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.01 -0.02 -0.03 -0.05 0.05 -0.02 -0.06 2 1 -0.06 -0.04 0.03 0.42 0.08 -0.11 -0.19 -0.05 -0.09 3 1 0.19 0.10 0.14 -0.20 -0.37 -0.30 0.14 0.12 0.07 4 1 0.20 -0.06 -0.13 -0.28 0.19 0.23 0.20 -0.19 -0.20 5 6 0.01 -0.03 0.01 0.01 0.01 -0.03 0.05 0.00 -0.04 6 6 0.01 -0.03 0.00 -0.02 0.04 0.00 0.01 -0.02 -0.02 7 1 0.06 -0.04 -0.01 -0.07 0.08 0.04 0.00 -0.04 -0.03 8 1 -0.01 -0.04 0.02 -0.04 0.06 -0.05 0.00 -0.03 -0.01 9 6 -0.02 0.03 -0.06 0.02 -0.01 0.07 -0.02 -0.03 0.00 10 1 -0.11 -0.05 -0.05 0.11 0.00 0.04 0.25 0.01 0.07 11 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.13 0.07 0.07 12 1 0.03 0.01 0.00 -0.04 0.01 0.00 -0.29 -0.01 0.17 13 1 -0.05 -0.04 0.03 0.05 0.08 -0.03 -0.11 0.06 0.06 14 1 0.04 -0.02 0.04 -0.05 0.03 -0.04 -0.12 0.27 0.06 15 6 0.02 -0.01 0.01 0.05 -0.01 0.03 0.18 0.06 0.11 16 1 -0.17 -0.37 -0.30 0.00 -0.22 -0.17 0.35 0.21 0.21 17 1 0.34 -0.15 0.40 0.25 -0.10 0.27 0.21 0.13 -0.03 18 1 -0.10 0.48 -0.05 -0.04 0.26 0.04 0.10 -0.08 0.31 19 8 -0.03 -0.04 0.00 0.01 0.01 -0.03 0.01 0.01 -0.08 20 8 -0.04 0.01 -0.04 -0.04 0.02 0.03 -0.10 -0.02 -0.02 21 8 -0.03 0.09 0.05 0.00 -0.05 -0.02 -0.04 -0.05 0.03 22 1 -0.01 0.03 0.02 -0.01 -0.03 0.02 -0.04 -0.06 0.06 10 11 12 A A A Frequencies -- 317.9824 360.3829 399.8602 Red. masses -- 3.5484 2.1620 2.1697 Frc consts -- 0.2114 0.1654 0.2044 IR Inten -- 3.3737 2.1175 36.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 0.14 0.07 0.00 -0.05 0.04 0.11 2 1 -0.18 -0.07 -0.06 0.20 0.07 0.04 -0.07 -0.05 0.34 3 1 0.09 0.06 0.07 0.25 0.02 0.14 -0.13 0.22 0.03 4 1 0.12 -0.16 -0.16 0.18 0.21 -0.15 -0.10 0.12 0.14 5 6 -0.01 -0.05 -0.05 -0.03 0.01 0.00 0.04 -0.09 -0.03 6 6 -0.01 -0.02 0.04 -0.03 0.14 -0.08 0.06 0.01 -0.06 7 1 -0.07 -0.04 0.04 -0.03 0.40 0.12 0.08 0.13 0.03 8 1 -0.14 -0.05 0.06 -0.04 0.26 -0.37 -0.02 0.04 -0.18 9 6 0.08 0.05 0.20 0.01 -0.01 -0.03 0.11 0.00 0.01 10 1 -0.24 -0.08 -0.15 -0.22 -0.10 -0.03 0.41 -0.23 0.31 11 6 0.18 0.01 -0.07 -0.03 0.02 0.02 0.04 0.10 0.03 12 1 0.31 0.07 -0.26 -0.09 -0.01 0.08 -0.09 0.04 0.06 13 1 0.30 0.16 -0.12 -0.03 -0.01 0.01 0.06 0.16 0.02 14 1 0.07 -0.28 -0.16 -0.02 0.12 0.02 0.04 0.23 0.02 15 6 0.06 -0.03 0.05 0.00 -0.13 0.03 0.00 0.05 -0.09 16 1 0.19 0.08 0.13 0.17 -0.14 -0.01 -0.18 0.06 -0.04 17 1 0.00 0.01 -0.06 -0.15 -0.18 0.08 0.06 0.10 -0.17 18 1 0.04 -0.20 0.16 0.04 -0.28 0.05 0.02 0.15 -0.18 19 8 -0.22 -0.05 -0.13 -0.11 -0.02 0.05 -0.07 -0.12 0.01 20 8 -0.06 0.11 0.06 0.02 -0.01 0.01 -0.03 0.01 -0.03 21 8 0.02 0.04 0.01 0.03 -0.08 -0.02 -0.04 -0.05 0.01 22 1 0.06 -0.08 -0.09 0.02 -0.02 0.03 -0.10 0.10 0.20 13 14 15 A A A Frequencies -- 418.0642 441.7163 469.2783 Red. masses -- 1.5685 2.2306 2.3972 Frc consts -- 0.1615 0.2564 0.3110 IR Inten -- 86.8659 12.6746 0.5221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 -0.06 0.02 -0.07 -0.02 0.15 -0.07 2 1 0.00 0.02 -0.22 -0.14 0.04 -0.15 -0.01 0.08 0.14 3 1 0.07 -0.15 0.00 -0.12 0.04 -0.14 -0.03 0.29 -0.06 4 1 0.08 -0.13 -0.09 -0.07 -0.12 0.03 -0.04 0.30 -0.13 5 6 -0.04 0.05 0.04 0.05 0.10 -0.01 -0.02 0.03 -0.13 6 6 0.03 -0.04 0.01 0.10 -0.04 0.02 -0.08 -0.07 -0.04 7 1 0.06 -0.14 -0.08 0.08 -0.24 -0.14 -0.14 -0.30 -0.21 8 1 0.07 -0.08 0.14 0.17 -0.12 0.25 -0.08 -0.18 0.22 9 6 0.02 0.03 -0.04 0.10 -0.03 0.01 -0.07 0.04 0.03 10 1 0.65 0.02 0.48 -0.45 -0.06 -0.17 0.12 -0.28 0.18 11 6 0.03 0.02 0.00 0.02 0.08 0.03 0.00 -0.04 -0.02 12 1 0.03 0.02 0.01 -0.15 0.00 0.06 0.13 0.02 -0.06 13 1 0.00 -0.01 0.01 0.02 0.15 0.04 0.02 -0.08 -0.04 14 1 0.05 0.04 0.02 0.04 0.23 0.04 -0.03 -0.19 -0.04 15 6 -0.05 -0.05 0.04 0.03 -0.08 -0.08 0.10 -0.02 -0.01 16 1 0.00 -0.12 -0.04 0.09 -0.18 -0.19 0.31 -0.04 -0.07 17 1 -0.12 -0.11 0.12 -0.20 -0.19 0.05 0.13 -0.06 0.06 18 1 -0.02 -0.07 0.00 0.14 -0.19 -0.21 0.02 -0.08 0.15 19 8 -0.10 0.07 0.00 -0.05 0.05 0.10 0.03 -0.08 0.14 20 8 0.07 -0.01 0.00 -0.09 -0.02 -0.06 0.02 0.03 0.06 21 8 -0.03 0.00 -0.03 -0.01 -0.03 0.06 0.00 0.01 -0.04 22 1 -0.09 0.16 0.18 0.01 -0.08 -0.01 -0.07 0.18 0.20 16 17 18 A A A Frequencies -- 502.3380 568.1605 600.0300 Red. masses -- 3.6930 3.4333 1.1185 Frc consts -- 0.5491 0.6530 0.2373 IR Inten -- 2.3173 16.1088 76.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.02 -0.04 0.04 0.00 0.02 -0.01 2 1 -0.01 0.03 -0.03 -0.16 -0.05 -0.01 0.00 0.01 0.01 3 1 -0.04 0.02 -0.06 -0.18 0.06 -0.16 -0.01 0.03 -0.02 4 1 -0.04 0.03 0.00 -0.08 -0.28 0.27 -0.01 0.03 -0.01 5 6 0.00 0.02 -0.02 0.18 0.04 0.03 0.00 0.01 0.00 6 6 -0.02 -0.02 0.03 0.05 0.06 0.13 -0.01 0.01 -0.01 7 1 -0.31 0.26 0.28 0.07 0.19 0.24 -0.02 0.01 -0.01 8 1 0.08 0.13 -0.30 0.01 0.12 -0.05 0.01 0.02 -0.04 9 6 0.10 -0.20 0.20 -0.15 0.05 -0.04 0.00 -0.02 0.02 10 1 0.06 -0.04 0.06 0.03 -0.15 0.10 0.25 -0.01 0.21 11 6 -0.07 -0.08 0.02 -0.12 -0.10 -0.02 -0.01 -0.02 0.00 12 1 -0.28 -0.16 -0.09 0.04 -0.03 0.02 -0.03 -0.02 -0.01 13 1 0.09 0.23 -0.02 -0.18 -0.25 0.00 0.01 0.01 -0.01 14 1 -0.16 -0.03 -0.05 -0.08 -0.18 0.02 -0.02 -0.01 -0.01 15 6 0.02 -0.01 0.00 0.18 0.00 -0.15 0.01 0.00 -0.01 16 1 0.09 -0.01 -0.01 0.10 -0.05 -0.18 0.03 -0.01 -0.02 17 1 -0.01 -0.02 0.02 0.05 -0.04 -0.13 0.00 -0.01 0.01 18 1 0.01 -0.06 0.03 0.29 -0.03 -0.32 0.01 -0.01 -0.01 19 8 -0.02 0.01 0.02 -0.15 0.02 -0.01 -0.01 -0.01 0.04 20 8 0.08 -0.11 -0.14 0.04 -0.02 0.10 0.02 0.01 -0.02 21 8 -0.02 0.25 -0.04 0.02 0.03 -0.07 -0.03 0.03 0.03 22 1 -0.08 0.37 0.23 0.02 0.03 0.03 0.19 -0.55 -0.73 19 20 21 A A A Frequencies -- 671.8051 770.0022 830.9479 Red. masses -- 7.4129 3.7563 3.8955 Frc consts -- 1.9712 1.3122 1.5848 IR Inten -- 48.2943 6.2264 1.1903 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.04 0.17 -0.20 0.00 0.03 -0.03 2 1 -0.03 -0.01 -0.02 -0.10 0.17 -0.21 0.00 0.05 -0.06 3 1 -0.02 -0.04 -0.01 -0.11 0.22 -0.28 0.01 0.02 -0.02 4 1 0.01 -0.11 0.08 -0.07 0.14 -0.14 0.01 0.03 -0.05 5 6 0.03 0.01 0.02 0.01 -0.01 0.01 0.05 0.02 0.03 6 6 -0.01 -0.06 -0.04 0.13 0.04 0.28 0.23 0.05 -0.21 7 1 0.01 0.05 0.03 0.18 0.23 0.41 0.36 -0.13 -0.35 8 1 0.09 0.00 -0.17 0.17 0.15 0.03 0.33 -0.05 0.06 9 6 0.02 -0.16 0.03 -0.01 0.00 -0.06 0.06 -0.01 0.07 10 1 0.00 0.00 0.02 0.03 -0.14 -0.06 0.06 -0.04 -0.01 11 6 -0.14 -0.19 -0.06 -0.01 0.00 -0.03 -0.14 -0.15 0.00 12 1 -0.06 -0.16 -0.06 0.01 0.00 0.07 -0.27 -0.21 -0.05 13 1 -0.10 -0.24 -0.09 -0.14 -0.13 0.04 -0.05 -0.02 -0.02 14 1 -0.21 -0.34 -0.10 0.09 0.07 0.06 -0.20 -0.14 -0.05 15 6 0.03 0.00 -0.02 -0.11 -0.02 0.08 -0.10 0.00 0.10 16 1 0.00 -0.02 -0.03 -0.08 0.03 0.12 -0.28 -0.05 0.09 17 1 -0.03 -0.01 -0.02 -0.03 0.01 0.07 -0.26 -0.02 0.09 18 1 0.08 -0.01 -0.09 -0.18 0.00 0.19 0.03 0.01 -0.12 19 8 -0.01 0.06 0.02 0.01 -0.17 -0.07 0.01 -0.08 -0.04 20 8 0.13 0.47 -0.19 0.03 0.02 -0.05 -0.08 0.07 0.18 21 8 -0.06 -0.18 0.22 0.00 -0.04 0.03 0.01 0.08 -0.08 22 1 -0.19 0.36 0.14 -0.02 0.02 -0.02 0.02 0.01 0.02 22 23 24 A A A Frequencies -- 890.4335 929.0350 951.9061 Red. masses -- 2.0095 2.4534 1.4675 Frc consts -- 0.9387 1.2476 0.7834 IR Inten -- 1.5761 30.0225 3.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.05 0.06 0.03 0.06 0.09 -0.08 0.00 2 1 0.13 -0.13 0.24 -0.12 0.08 -0.16 -0.07 -0.26 0.40 3 1 0.11 -0.06 0.22 -0.08 -0.02 -0.12 -0.15 0.31 -0.26 4 1 0.00 0.17 -0.13 0.03 -0.30 0.29 -0.10 -0.06 0.27 5 6 -0.08 0.02 -0.05 0.07 0.15 0.06 0.03 0.01 -0.09 6 6 0.02 0.22 0.08 -0.12 0.08 -0.04 0.02 -0.02 0.01 7 1 0.03 -0.24 -0.27 -0.16 -0.15 -0.21 -0.03 0.04 0.06 8 1 0.17 0.03 0.60 -0.16 -0.04 0.23 0.03 0.01 -0.08 9 6 0.04 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 10 1 0.01 -0.04 -0.01 0.05 -0.11 -0.06 0.02 -0.03 0.01 11 6 -0.02 -0.06 -0.01 0.01 0.02 0.03 0.00 0.00 -0.02 12 1 -0.20 -0.14 0.01 0.04 0.04 -0.06 0.00 -0.01 0.04 13 1 -0.06 0.03 0.03 0.14 0.11 -0.03 -0.08 -0.07 0.02 14 1 0.02 0.09 0.02 -0.09 -0.08 -0.05 0.07 0.05 0.04 15 6 0.01 0.00 -0.06 -0.01 0.09 0.07 -0.11 0.05 0.01 16 1 0.18 0.04 -0.06 0.04 -0.11 -0.14 0.33 -0.03 -0.16 17 1 0.17 0.02 -0.04 -0.43 -0.10 0.29 -0.16 -0.10 0.29 18 1 -0.12 0.01 0.15 0.20 -0.11 -0.18 -0.21 -0.17 0.29 19 8 -0.02 -0.03 -0.03 0.02 -0.16 -0.08 0.00 0.04 0.00 20 8 0.04 -0.01 -0.04 0.03 -0.04 -0.07 -0.01 0.01 0.02 21 8 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 22 1 -0.01 0.04 0.00 -0.02 0.04 0.01 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 984.0635 997.4053 1014.4756 Red. masses -- 1.7390 1.6174 1.3522 Frc consts -- 0.9922 0.9480 0.8199 IR Inten -- 4.7456 5.8145 2.2410 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 -0.04 -0.02 0.05 0.03 0.05 0.05 2 1 -0.02 -0.12 0.19 0.07 0.04 -0.05 -0.12 0.14 -0.26 3 1 -0.08 0.24 -0.19 0.10 -0.19 0.22 -0.06 -0.11 -0.08 4 1 -0.06 0.07 0.03 0.04 0.04 -0.10 0.05 -0.27 0.20 5 6 0.06 -0.07 -0.02 -0.09 0.06 0.00 -0.03 0.01 0.01 6 6 0.02 0.06 -0.01 0.10 -0.05 -0.01 -0.02 -0.02 0.01 7 1 0.19 -0.05 -0.11 0.09 0.10 0.11 0.19 0.04 0.03 8 1 -0.04 -0.01 0.13 0.37 0.06 -0.17 -0.04 0.00 -0.05 9 6 -0.05 0.06 0.01 -0.03 0.01 0.01 -0.01 0.02 -0.07 10 1 -0.03 -0.02 0.00 0.02 0.05 -0.01 -0.01 -0.06 0.00 11 6 -0.05 0.01 0.11 -0.05 0.07 0.07 0.05 -0.07 0.05 12 1 0.14 0.11 -0.20 0.35 0.25 -0.07 -0.32 -0.21 -0.17 13 1 0.37 0.22 -0.12 0.18 -0.06 -0.10 0.24 0.38 0.00 14 1 -0.41 -0.38 -0.19 -0.23 -0.36 -0.08 -0.15 0.10 -0.12 15 6 -0.03 -0.05 0.04 0.00 0.05 -0.07 -0.03 -0.03 -0.07 16 1 -0.22 0.03 0.16 0.35 -0.01 -0.21 0.22 0.08 -0.02 17 1 0.06 0.04 -0.09 -0.01 -0.05 0.12 0.25 0.02 -0.05 18 1 -0.04 0.07 0.00 -0.07 -0.10 0.12 -0.24 0.00 0.27 19 8 -0.02 0.06 0.02 0.02 -0.05 -0.01 0.00 -0.01 0.01 20 8 0.03 -0.05 -0.07 -0.01 -0.01 -0.01 -0.01 0.02 0.03 21 8 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 22 1 -0.01 -0.02 0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1035.1388 1129.0325 1149.8176 Red. masses -- 1.4300 1.6023 1.7897 Frc consts -- 0.9028 1.2034 1.3941 IR Inten -- 3.7505 13.4711 30.1234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 0.00 0.04 -0.03 0.08 -0.01 -0.07 2 1 0.13 -0.13 0.23 -0.06 0.07 -0.12 -0.10 -0.13 0.17 3 1 0.07 0.09 0.11 -0.05 0.05 -0.10 -0.13 0.32 -0.29 4 1 -0.05 0.31 -0.24 -0.01 0.00 0.00 -0.10 0.02 0.18 5 6 -0.02 -0.01 0.02 -0.04 -0.11 0.08 -0.09 0.03 0.14 6 6 -0.01 -0.04 0.04 -0.01 0.02 -0.02 -0.05 0.02 -0.04 7 1 0.05 0.08 0.13 0.50 0.04 -0.04 -0.01 -0.03 -0.07 8 1 -0.05 0.01 -0.09 -0.48 -0.09 0.07 0.45 0.05 0.07 9 6 -0.03 0.02 -0.07 0.07 0.06 0.07 -0.03 -0.10 -0.02 10 1 0.02 0.19 0.01 -0.03 0.45 0.04 0.00 0.55 0.05 11 6 0.06 -0.06 0.04 -0.05 -0.02 -0.03 0.03 0.04 0.01 12 1 -0.28 -0.18 -0.15 0.00 -0.01 0.07 0.09 0.07 0.00 13 1 0.20 0.34 0.01 -0.12 -0.15 0.00 0.05 0.02 -0.01 14 1 -0.11 0.12 -0.11 0.03 -0.08 0.04 0.05 0.05 0.02 15 6 0.05 0.08 0.02 0.01 0.06 -0.05 0.05 -0.04 -0.04 16 1 0.04 -0.11 -0.16 0.28 -0.03 -0.20 0.00 0.04 0.05 17 1 -0.30 -0.07 0.17 -0.04 -0.06 0.14 0.21 0.05 -0.16 18 1 0.26 -0.10 -0.23 0.02 -0.12 0.03 0.04 0.07 -0.07 19 8 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.06 -0.01 20 8 0.00 0.02 0.02 0.01 -0.03 -0.03 -0.01 0.02 0.03 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 22 1 0.00 0.01 0.01 -0.01 0.03 0.02 -0.01 0.08 0.00 31 32 33 A A A Frequencies -- 1242.6470 1256.4663 1282.9213 Red. masses -- 2.3531 2.8960 1.6083 Frc consts -- 2.1408 2.6937 1.5596 IR Inten -- 53.2977 32.8716 12.2272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.05 0.09 -0.01 0.03 0.00 -0.04 -0.03 2 1 0.18 -0.10 0.17 -0.16 -0.08 0.09 0.02 -0.11 0.18 3 1 0.10 0.15 0.15 -0.07 0.00 -0.15 0.06 0.04 0.06 4 1 -0.07 0.26 -0.17 -0.03 -0.18 0.30 -0.07 0.04 0.05 5 6 0.13 0.18 0.14 -0.21 0.09 -0.11 -0.04 0.13 0.01 6 6 -0.02 -0.05 -0.02 0.09 -0.05 0.03 -0.03 -0.05 -0.03 7 1 -0.28 0.02 0.05 -0.43 0.06 0.15 0.78 0.15 0.05 8 1 -0.44 -0.08 -0.10 -0.06 0.01 -0.14 0.02 -0.01 -0.09 9 6 0.11 0.07 -0.04 0.09 0.23 0.03 -0.08 0.04 0.11 10 1 0.01 0.14 0.01 -0.02 0.28 0.01 0.00 -0.34 -0.05 11 6 -0.04 -0.02 0.01 -0.04 -0.07 -0.01 0.03 -0.02 -0.04 12 1 -0.06 -0.03 -0.03 -0.22 -0.14 0.00 -0.03 -0.04 0.11 13 1 -0.03 -0.09 -0.02 -0.13 -0.06 0.05 -0.08 0.09 0.05 14 1 -0.10 -0.15 -0.03 -0.12 -0.11 -0.07 0.13 0.15 0.04 15 6 -0.05 -0.07 -0.06 0.07 -0.04 0.05 0.01 -0.04 0.01 16 1 0.11 0.18 0.15 -0.23 -0.06 0.08 -0.02 0.03 0.07 17 1 0.29 0.00 -0.06 -0.03 0.08 -0.23 0.06 0.04 -0.12 18 1 -0.27 0.10 0.23 0.16 0.14 -0.20 0.02 0.12 -0.07 19 8 -0.02 -0.05 -0.02 0.01 -0.04 0.02 0.02 0.00 -0.02 20 8 -0.02 -0.01 0.01 0.00 -0.03 -0.04 0.02 -0.02 -0.04 21 8 0.01 -0.01 0.00 0.00 -0.04 0.02 0.00 -0.01 0.01 22 1 -0.02 0.06 -0.05 0.00 -0.01 -0.03 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1295.6210 1368.7212 1395.5319 Red. masses -- 2.5538 1.6552 1.3758 Frc consts -- 2.5258 1.8269 1.5787 IR Inten -- 19.6111 26.4142 13.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.01 0.00 -0.02 -0.04 0.05 -0.03 2 1 -0.06 -0.07 0.10 -0.05 0.00 -0.04 0.17 -0.03 0.24 3 1 0.00 -0.01 -0.02 -0.04 0.05 -0.07 0.15 -0.19 0.18 4 1 -0.04 -0.05 0.12 -0.01 0.09 -0.05 0.03 -0.32 0.09 5 6 -0.11 0.06 -0.05 0.00 -0.06 0.09 0.07 0.00 -0.08 6 6 -0.07 0.01 0.08 -0.13 -0.03 -0.01 -0.10 -0.02 0.01 7 1 0.44 0.08 0.08 -0.05 0.12 0.10 0.24 0.09 0.06 8 1 -0.42 -0.04 0.09 0.62 0.04 0.12 0.35 0.03 0.06 9 6 0.19 -0.15 -0.15 0.11 0.11 -0.01 0.05 0.03 -0.01 10 1 0.03 -0.35 -0.02 -0.01 -0.46 -0.07 -0.02 0.38 0.05 11 6 -0.07 0.05 0.05 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.14 0.13 -0.11 -0.19 -0.09 -0.03 -0.09 -0.03 -0.02 13 1 0.17 -0.19 -0.14 -0.11 -0.18 0.02 -0.04 -0.10 0.00 14 1 -0.10 -0.29 0.02 -0.10 -0.16 -0.07 -0.04 -0.09 -0.02 15 6 0.04 -0.01 0.04 -0.03 0.03 0.01 0.05 -0.01 -0.03 16 1 -0.08 -0.05 0.01 0.17 -0.04 -0.11 -0.29 0.08 0.14 17 1 -0.06 0.05 -0.12 0.16 0.05 0.02 -0.26 -0.13 0.14 18 1 0.12 0.09 -0.14 0.12 -0.13 -0.13 -0.15 0.05 0.25 19 8 0.02 0.02 -0.01 0.01 0.04 -0.02 -0.02 -0.02 0.02 20 8 -0.04 0.03 0.08 0.00 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.04 -0.08 0.03 -0.15 0.08 0.00 0.03 -0.01 37 38 39 A A A Frequencies -- 1412.0884 1420.5144 1428.5665 Red. masses -- 1.4020 1.5121 1.2253 Frc consts -- 1.6471 1.7977 1.4733 IR Inten -- 14.7139 57.6881 15.7141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.08 0.12 0.03 -0.05 0.03 2 1 -0.03 -0.01 0.00 0.04 0.15 -0.45 -0.14 0.04 -0.23 3 1 0.00 0.00 0.00 -0.26 0.28 -0.21 -0.11 0.15 -0.12 4 1 -0.01 0.02 0.01 0.14 0.29 -0.32 -0.02 0.28 -0.08 5 6 -0.01 0.01 0.00 0.06 0.03 -0.11 -0.03 0.01 0.03 6 6 0.04 0.01 -0.01 -0.06 -0.01 0.02 0.00 0.00 0.00 7 1 0.04 -0.02 -0.03 0.25 0.01 0.01 0.01 -0.03 -0.02 8 1 -0.14 -0.02 -0.01 0.19 0.05 -0.05 -0.02 0.02 -0.05 9 6 -0.06 -0.05 0.02 0.02 0.01 0.00 0.01 0.00 0.00 10 1 0.01 -0.02 0.00 0.00 0.32 0.05 -0.03 -0.10 -0.03 11 6 0.13 0.11 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.48 -0.16 -0.15 -0.05 -0.02 0.01 0.00 0.00 -0.01 13 1 -0.34 -0.47 0.18 -0.02 -0.04 0.00 0.01 -0.02 -0.01 14 1 -0.31 -0.30 -0.31 -0.01 -0.05 -0.01 0.01 0.00 0.01 15 6 0.01 0.00 0.00 -0.03 -0.02 0.04 0.08 0.00 -0.06 16 1 -0.01 0.01 0.01 0.08 -0.04 -0.01 -0.30 0.12 0.15 17 1 -0.02 -0.01 0.00 0.00 0.07 -0.12 -0.30 -0.18 0.18 18 1 -0.01 0.02 0.01 0.01 0.10 -0.09 -0.17 0.06 0.30 19 8 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 0.00 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 21 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.03 0.01 -0.02 22 1 -0.01 0.05 -0.04 -0.03 0.21 -0.15 0.06 -0.46 0.37 40 41 42 A A A Frequencies -- 1434.9742 1468.3951 1473.7706 Red. masses -- 1.2016 1.1029 1.0581 Frc consts -- 1.4578 1.4011 1.3541 IR Inten -- 25.4237 3.7613 10.7728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.14 0.01 0.07 0.13 0.03 -0.02 0.02 0.01 0.00 3 1 0.03 -0.01 0.06 -0.07 0.10 -0.06 0.01 0.02 0.02 4 1 0.04 -0.15 0.01 0.07 -0.07 -0.07 -0.01 -0.02 0.02 5 6 0.03 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.03 -0.02 -0.08 0.00 0.00 0.01 7 1 0.06 0.00 0.00 -0.11 0.51 0.36 -0.03 -0.02 -0.01 8 1 -0.05 0.00 0.00 -0.06 -0.28 0.59 -0.01 0.01 -0.02 9 6 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 10 1 -0.05 0.27 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 11 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.03 -0.05 12 1 -0.02 0.00 -0.07 -0.05 -0.01 -0.02 -0.22 -0.10 0.66 13 1 0.01 -0.08 -0.01 0.08 -0.02 -0.05 0.07 0.34 0.00 14 1 -0.01 0.01 0.00 0.08 -0.01 0.06 0.12 -0.59 0.09 15 6 -0.06 -0.02 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 16 1 0.23 -0.07 -0.07 0.02 -0.09 -0.08 0.00 -0.02 -0.01 17 1 0.18 0.13 -0.16 -0.15 0.04 -0.14 0.01 0.01 -0.01 18 1 0.10 0.03 -0.22 -0.08 0.11 0.10 0.00 -0.01 0.00 19 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.08 -0.61 0.52 0.00 -0.02 -0.02 0.01 -0.04 0.04 43 44 45 A A A Frequencies -- 1485.3143 1489.1961 1496.6748 Red. masses -- 1.0555 1.0479 1.0794 Frc consts -- 1.3720 1.3692 1.4245 IR Inten -- 2.5549 1.3132 5.6447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.02 0.03 0.02 -0.03 0.00 2 1 0.14 0.04 -0.05 -0.12 -0.08 0.21 -0.17 0.02 -0.20 3 1 0.02 0.15 0.05 -0.19 -0.29 -0.26 0.16 0.06 0.20 4 1 -0.01 -0.07 0.04 0.20 -0.01 -0.27 -0.21 0.20 0.23 5 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.05 6 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.11 0.08 0.04 0.18 0.13 8 1 0.00 0.00 0.02 -0.03 -0.06 0.13 -0.03 -0.09 0.20 9 6 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 10 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.12 0.02 11 6 0.02 -0.04 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 12 1 0.35 0.11 0.21 0.13 0.04 0.11 0.07 0.03 0.04 13 1 -0.42 0.30 0.31 -0.15 0.13 0.12 -0.08 0.06 0.06 14 1 -0.38 0.10 -0.34 -0.14 0.02 -0.13 -0.07 0.02 -0.07 15 6 0.02 0.00 0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 16 1 0.00 -0.15 -0.14 0.12 0.34 0.30 -0.30 0.03 0.07 17 1 -0.13 0.08 -0.19 0.09 -0.17 0.34 0.41 -0.03 0.23 18 1 -0.07 0.06 0.12 0.10 0.10 -0.26 0.15 -0.47 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.02 0.01 46 47 48 A A A Frequencies -- 1506.2806 1515.0626 2987.5653 Red. masses -- 1.0699 1.0534 1.0546 Frc consts -- 1.4303 1.4246 5.5457 IR Inten -- 4.6935 7.0653 27.0466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 2 1 0.58 0.10 0.01 0.15 0.10 -0.24 0.00 0.00 0.00 3 1 -0.14 0.40 -0.11 0.20 0.33 0.27 0.00 0.00 0.00 4 1 0.20 -0.40 -0.12 -0.20 -0.04 0.30 0.00 0.00 0.00 5 6 -0.05 0.01 0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.05 -0.04 -0.04 0.02 0.02 -0.01 0.04 -0.04 8 1 -0.05 0.02 -0.07 0.04 -0.01 0.04 0.00 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.11 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 12 1 -0.02 -0.01 -0.03 0.00 0.00 -0.01 -0.10 0.22 -0.01 13 1 0.02 -0.03 -0.02 0.00 0.00 0.00 0.48 -0.15 0.79 14 1 0.02 0.00 0.02 0.00 0.00 0.00 0.13 -0.01 -0.19 15 6 0.01 0.02 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 16 1 -0.21 0.06 0.08 0.32 0.31 0.24 0.00 0.00 0.00 17 1 0.20 -0.06 0.19 -0.15 -0.15 0.20 0.00 0.00 0.00 18 1 0.09 -0.26 -0.01 0.03 0.37 -0.26 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.01 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 1 0.00 0.00 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3012.1342 3043.3278 3055.1783 Red. masses -- 1.0683 1.0363 1.0354 Frc consts -- 5.7107 5.6549 5.6940 IR Inten -- 17.6894 14.3131 14.6235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.01 2 1 0.00 -0.02 -0.01 -0.09 0.47 0.19 -0.01 0.06 0.03 3 1 -0.02 0.00 0.01 0.53 0.03 -0.41 0.08 0.01 -0.07 4 1 0.02 0.01 0.01 -0.41 -0.15 -0.25 -0.06 -0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.60 0.75 0.00 -0.02 0.03 0.00 -0.03 0.03 8 1 -0.04 0.24 0.08 0.00 0.00 0.00 0.00 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 -0.03 16 1 -0.01 0.02 -0.02 -0.02 0.06 -0.06 0.10 -0.40 0.40 17 1 0.00 -0.01 -0.01 0.01 -0.08 -0.04 -0.08 0.52 0.26 18 1 0.01 0.00 0.01 0.07 0.02 0.04 -0.45 -0.14 -0.29 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3088.1197 3099.2227 3117.2609 Red. masses -- 1.0772 1.0916 1.1007 Frc consts -- 6.0526 6.1779 6.3018 IR Inten -- 11.3678 9.4964 21.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 0.03 0.04 2 1 0.00 0.00 0.00 0.01 -0.07 -0.03 0.08 -0.53 -0.20 3 1 0.00 0.00 0.00 0.06 0.00 -0.05 0.55 0.04 -0.44 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.30 0.12 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 -0.08 -0.01 0.00 0.01 0.00 7 1 0.00 -0.02 0.03 -0.01 0.13 -0.19 0.00 -0.01 0.01 8 1 0.02 -0.12 -0.05 -0.13 0.87 0.34 0.01 -0.09 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 -0.06 0.06 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.28 0.65 0.05 -0.02 0.06 0.00 0.00 0.00 0.00 13 1 -0.16 0.04 -0.25 -0.02 0.00 -0.03 0.00 0.00 0.00 14 1 0.40 -0.04 -0.46 0.08 0.00 -0.10 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.05 0.05 -0.01 0.04 -0.05 17 1 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 0.04 0.02 18 1 0.00 0.00 0.00 -0.02 0.00 -0.01 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 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 -- 3131.8103 3135.0087 3137.1197 Red. masses -- 1.1031 1.1026 1.1028 Frc consts -- 6.3744 6.3848 6.3947 IR Inten -- 4.2048 20.2709 14.5973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.04 0.01 0.02 0.02 0.00 0.00 0.00 2 1 -0.10 0.47 0.19 0.04 -0.20 -0.08 0.00 -0.01 0.00 3 1 0.07 -0.01 -0.07 0.01 0.00 -0.01 -0.01 0.00 0.01 4 1 0.54 0.19 0.34 -0.16 -0.06 -0.10 -0.02 -0.01 -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 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 8 1 0.00 0.00 0.00 0.01 -0.07 -0.03 -0.01 0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.06 -0.05 -0.05 12 1 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.25 0.59 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 14 1 0.01 0.00 -0.02 -0.06 0.00 0.07 -0.46 0.02 0.56 15 6 0.01 0.04 0.02 -0.04 0.07 -0.04 0.01 0.00 0.02 16 1 0.03 -0.10 0.12 0.12 -0.52 0.53 -0.02 0.09 -0.09 17 1 0.06 -0.36 -0.18 0.07 -0.43 -0.23 0.01 -0.05 -0.02 18 1 -0.22 -0.06 -0.14 0.22 0.09 0.14 -0.16 -0.05 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3138.5997 3679.5587 3860.2202 Red. masses -- 1.1026 1.0682 1.0660 Frc consts -- 6.3991 8.5209 9.3589 IR Inten -- 34.6871 122.5394 33.3749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 0.25 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.26 0.09 0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.00 -0.03 -0.54 -0.06 0.84 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.14 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 0.43 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.58 0.18 0.36 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 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 0.06 0.02 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.96 -0.26 -0.09 -0.04 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 789.530171521.377881843.70990 X 0.99962 0.02773 0.00002 Y -0.02773 0.99956 -0.01046 Z -0.00031 0.01045 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10970 0.05693 0.04698 Rotational constants (GHZ): 2.28584 1.18625 0.97886 1 imaginary frequencies ignored. Zero-point vibrational energy 492545.7 (Joules/Mol) 117.72125 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.93 116.92 161.84 242.03 329.06 (Kelvin) 337.98 393.06 429.15 457.51 518.51 575.31 601.50 635.53 675.19 722.75 817.46 863.31 966.58 1107.86 1195.55 1281.13 1336.67 1369.58 1415.85 1435.04 1459.60 1489.33 1624.42 1654.33 1787.89 1807.77 1845.84 1864.11 1969.28 2007.86 2031.68 2043.80 2055.39 2064.61 2112.69 2120.42 2137.03 2142.62 2153.38 2167.20 2179.83 4298.43 4333.78 4378.66 4395.71 4443.11 4459.08 4485.04 4505.97 4510.57 4513.61 4515.74 5294.06 5553.99 Zero-point correction= 0.187601 (Hartree/Particle) Thermal correction to Energy= 0.198419 Thermal correction to Enthalpy= 0.199363 Thermal correction to Gibbs Free Energy= 0.151257 Sum of electronic and zero-point Energies= -461.847847 Sum of electronic and thermal Energies= -461.837029 Sum of electronic and thermal Enthalpies= -461.836085 Sum of electronic and thermal Free Energies= -461.884190 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.510 40.253 101.247 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.184 Vibrational 122.732 34.292 30.115 Vibration 1 0.597 1.973 4.443 Vibration 2 0.600 1.962 3.860 Vibration 3 0.607 1.939 3.226 Vibration 4 0.625 1.882 2.455 Vibration 5 0.651 1.797 1.889 Vibration 6 0.655 1.787 1.841 Vibration 7 0.676 1.723 1.576 Vibration 8 0.691 1.677 1.427 Vibration 9 0.704 1.639 1.320 Vibration 10 0.735 1.554 1.120 Vibration 11 0.766 1.470 0.963 Vibration 12 0.781 1.431 0.899 Vibration 13 0.801 1.379 0.821 Vibration 14 0.826 1.318 0.740 Vibration 15 0.858 1.245 0.652 Vibration 16 0.924 1.100 0.508 Vibration 17 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.267022D-69 -69.573453 -160.198795 Total V=0 0.520860D+17 16.716721 38.491673 Vib (Bot) 0.415303D-83 -83.381634 -191.993309 Vib (Bot) 1 0.341768D+01 0.533731 1.228962 Vib (Bot) 2 0.253388D+01 0.403785 0.929750 Vib (Bot) 3 0.181985D+01 0.260036 0.598755 Vib (Bot) 4 0.119867D+01 0.078699 0.181210 Vib (Bot) 5 0.861662D+00 -0.064663 -0.148892 Vib (Bot) 6 0.836632D+00 -0.077466 -0.178372 Vib (Bot) 7 0.706261D+00 -0.151035 -0.347771 Vib (Bot) 8 0.638214D+00 -0.195033 -0.449081 Vib (Bot) 9 0.591884D+00 -0.227763 -0.524445 Vib (Bot) 10 0.508470D+00 -0.293735 -0.676349 Vib (Bot) 11 0.445792D+00 -0.350867 -0.807902 Vib (Bot) 12 0.420626D+00 -0.376103 -0.866010 Vib (Bot) 13 0.390827D+00 -0.408015 -0.939490 Vib (Bot) 14 0.359652D+00 -0.444118 -1.022619 Vib (Bot) 15 0.326497D+00 -0.486121 -1.119335 Vib (Bot) 16 0.271376D+00 -0.566429 -1.304251 Vib (Bot) 17 0.248846D+00 -0.604069 -1.390920 Vib (V=0) 0.810102D+03 2.908539 6.697160 Vib (V=0) 1 0.395406D+01 0.597043 1.374743 Vib (V=0) 2 0.308274D+01 0.488936 1.125818 Vib (V=0) 3 0.238729D+01 0.377905 0.870158 Vib (V=0) 4 0.179877D+01 0.254976 0.587103 Vib (V=0) 5 0.149622D+01 0.174997 0.402944 Vib (V=0) 6 0.147465D+01 0.168690 0.388424 Vib (V=0) 7 0.136533D+01 0.135239 0.311400 Vib (V=0) 8 0.131075D+01 0.117520 0.270601 Vib (V=0) 9 0.127481D+01 0.105445 0.242795 Vib (V=0) 10 0.121312D+01 0.083904 0.193197 Vib (V=0) 11 0.116987D+01 0.068139 0.156896 Vib (V=0) 12 0.115340D+01 0.061979 0.142711 Vib (V=0) 13 0.113462D+01 0.054851 0.126300 Vib (V=0) 14 0.111591D+01 0.047631 0.109673 Vib (V=0) 15 0.109716D+01 0.040270 0.092725 Vib (V=0) 16 0.106890D+01 0.028936 0.066628 Vib (V=0) 17 0.105850D+01 0.024692 0.056855 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.532716D+06 5.726496 13.185743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000516 0.000009955 -0.000003938 2 1 0.000000703 0.000000715 -0.000000397 3 1 -0.000002718 -0.000001184 0.000000406 4 1 0.000001511 -0.000001818 0.000002237 5 6 -0.000007152 -0.000038237 0.000004448 6 6 0.000011238 0.000010758 -0.000010643 7 1 -0.000005402 -0.000001576 0.000003974 8 1 -0.000000398 -0.000000006 0.000002571 9 6 0.000013740 -0.000003765 -0.000005281 10 1 0.000000479 -0.000006261 0.000000721 11 6 -0.000009373 0.000008022 -0.000003005 12 1 0.000000551 -0.000001136 -0.000002650 13 1 0.000000275 -0.000003405 0.000001164 14 1 -0.000000072 0.000000792 -0.000000949 15 6 0.000002756 0.000003901 0.000001015 16 1 -0.000001465 -0.000001077 0.000001576 17 1 0.000000562 0.000001570 0.000002509 18 1 0.000002129 0.000001790 0.000002336 19 8 -0.000001637 0.000029892 0.000001786 20 8 -0.000673480 0.013070827 -0.009886329 21 8 0.000663852 -0.013083916 0.009892318 22 1 0.000004414 0.000004159 -0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.013083916 RMS 0.002856494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016410370 RMS 0.001624874 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 --- 0.00098 0.00165 0.00240 0.00247 0.00348 Eigenvalues --- 0.00530 0.00912 0.02206 0.03942 0.04230 Eigenvalues --- 0.04415 0.04512 0.04525 0.04576 0.04603 Eigenvalues --- 0.05473 0.05629 0.05690 0.06713 0.07932 Eigenvalues --- 0.08447 0.12100 0.12190 0.12378 0.12635 Eigenvalues --- 0.12938 0.13801 0.13858 0.13961 0.14474 Eigenvalues --- 0.15035 0.16955 0.18019 0.18760 0.19324 Eigenvalues --- 0.21459 0.23242 0.25346 0.27451 0.28297 Eigenvalues --- 0.28840 0.29535 0.31602 0.32495 0.33682 Eigenvalues --- 0.33917 0.34011 0.34101 0.34194 0.34246 Eigenvalues --- 0.34302 0.34543 0.34710 0.35005 0.36195 Eigenvalues --- 0.40167 0.47714 0.51304 0.536731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056180 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06370 0.00000 0.00000 0.00001 0.00001 2.06371 R3 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R4 2.87959 0.00001 0.00000 0.00004 0.00004 2.87963 R5 2.92122 -0.00001 0.00000 -0.00001 -0.00001 2.92121 R6 2.87222 0.00001 0.00000 0.00001 0.00001 2.87224 R7 2.71280 -0.00002 0.00000 -0.00010 -0.00010 2.71270 R8 2.07247 0.00000 0.00000 0.00001 0.00001 2.07249 R9 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R10 2.81569 0.00000 0.00000 -0.00001 -0.00001 2.81569 R11 2.80937 0.00001 0.00000 0.00005 0.00005 2.80941 R12 2.54734 0.00001 0.00000 0.00003 0.00003 2.54737 R13 1.81428 0.00000 0.00000 0.00000 0.00000 1.81428 R14 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R15 2.07544 0.00000 0.00000 0.00001 0.00001 2.07544 R16 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05844 R17 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 R18 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R19 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R20 2.73979 0.01641 0.00000 0.00000 0.00000 2.73979 R21 1.83472 0.00000 0.00000 0.00002 0.00002 1.83475 A1 1.88110 0.00000 0.00000 0.00002 0.00002 1.88112 A2 1.89401 0.00000 0.00000 0.00001 0.00001 1.89402 A3 1.93189 0.00000 0.00000 0.00003 0.00003 1.93191 A4 1.89956 0.00000 0.00000 0.00002 0.00002 1.89958 A5 1.93354 0.00000 0.00000 -0.00004 -0.00004 1.93350 A6 1.92263 0.00000 0.00000 -0.00003 -0.00003 1.92260 A7 1.93573 0.00000 0.00000 -0.00007 -0.00007 1.93566 A8 1.93872 0.00000 0.00000 0.00001 0.00001 1.93873 A9 1.90952 0.00000 0.00000 -0.00002 -0.00002 1.90950 A10 1.91265 0.00000 0.00000 0.00000 0.00000 1.91265 A11 1.92241 0.00000 0.00000 0.00004 0.00004 1.92245 A12 1.84270 0.00000 0.00000 0.00004 0.00004 1.84274 A13 1.88074 0.00000 0.00000 0.00006 0.00006 1.88080 A14 1.89591 0.00000 0.00000 0.00000 0.00000 1.89591 A15 2.01174 0.00000 0.00000 0.00001 0.00001 2.01175 A16 1.85807 0.00000 0.00000 -0.00001 -0.00001 1.85806 A17 1.91568 0.00000 0.00000 -0.00008 -0.00008 1.91561 A18 1.89566 0.00000 0.00000 0.00001 0.00001 1.89566 A19 2.14842 0.00000 0.00000 -0.00003 -0.00003 2.14838 A20 2.07091 0.00001 0.00000 0.00007 0.00007 2.07098 A21 2.02716 0.00000 0.00000 -0.00007 -0.00007 2.02708 A22 1.93729 0.00000 0.00000 -0.00004 -0.00004 1.93725 A23 1.93966 0.00000 0.00000 -0.00001 -0.00001 1.93965 A24 1.93157 0.00000 0.00000 0.00002 0.00002 1.93159 A25 1.87696 0.00000 0.00000 0.00002 0.00002 1.87697 A26 1.90154 0.00000 0.00000 -0.00002 -0.00002 1.90152 A27 1.87472 0.00000 0.00000 0.00003 0.00003 1.87475 A28 1.92496 0.00000 0.00000 -0.00003 -0.00003 1.92494 A29 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A30 1.92317 0.00000 0.00000 0.00005 0.00005 1.92322 A31 1.89431 0.00000 0.00000 -0.00001 -0.00001 1.89430 A32 1.89151 0.00000 0.00000 0.00001 0.00001 1.89152 A33 1.89801 0.00000 0.00000 -0.00001 -0.00001 1.89800 A34 1.88271 0.00001 0.00000 0.00010 0.00010 1.88281 A35 1.95993 0.00002 0.00000 0.00015 0.00015 1.96008 A36 1.75459 -0.00001 0.00000 -0.00006 -0.00006 1.75453 D1 1.07207 0.00000 0.00000 0.00019 0.00019 1.07227 D2 -1.05953 0.00000 0.00000 0.00023 0.00023 -1.05930 D3 -3.08701 0.00000 0.00000 0.00018 0.00018 -3.08682 D4 -1.01362 0.00000 0.00000 0.00018 0.00018 -1.01344 D5 3.13796 0.00000 0.00000 0.00021 0.00021 3.13818 D6 1.11049 0.00000 0.00000 0.00017 0.00017 1.11066 D7 -3.11636 0.00000 0.00000 0.00020 0.00020 -3.11616 D8 1.03522 0.00000 0.00000 0.00024 0.00024 1.03545 D9 -0.99226 0.00000 0.00000 0.00019 0.00019 -0.99207 D10 -3.03640 0.00000 0.00000 0.00045 0.00045 -3.03595 D11 -1.03004 0.00000 0.00000 0.00047 0.00047 -1.02957 D12 1.10115 0.00000 0.00000 0.00049 0.00049 1.10164 D13 -0.88966 0.00000 0.00000 0.00042 0.00042 -0.88925 D14 1.11670 0.00000 0.00000 0.00044 0.00044 1.11714 D15 -3.03530 0.00000 0.00000 0.00046 0.00046 -3.03484 D16 1.13025 0.00000 0.00000 0.00049 0.00049 1.13074 D17 3.13661 0.00000 0.00000 0.00051 0.00051 3.13712 D18 -1.01538 0.00000 0.00000 0.00053 0.00053 -1.01485 D19 -3.07211 0.00000 0.00000 0.00020 0.00020 -3.07191 D20 1.11500 0.00000 0.00000 0.00023 0.00023 1.11524 D21 -0.98453 0.00000 0.00000 0.00022 0.00022 -0.98431 D22 1.06611 0.00000 0.00000 0.00028 0.00028 1.06639 D23 -1.02996 0.00000 0.00000 0.00031 0.00031 -1.02965 D24 -3.12950 0.00000 0.00000 0.00030 0.00030 -3.12920 D25 -1.00388 0.00000 0.00000 0.00021 0.00021 -1.00367 D26 -3.09995 0.00000 0.00000 0.00024 0.00024 -3.09971 D27 1.08370 0.00000 0.00000 0.00023 0.00023 1.08393 D28 -0.71956 0.00000 0.00000 -0.00019 -0.00019 -0.71975 D29 1.41255 0.00000 0.00000 -0.00027 -0.00027 1.41228 D30 -2.80717 0.00000 0.00000 -0.00022 -0.00022 -2.80739 D31 -2.46298 0.00000 0.00000 0.00036 0.00036 -2.46261 D32 0.97771 0.00000 0.00000 0.00053 0.00053 0.97824 D33 1.69328 0.00000 0.00000 0.00033 0.00033 1.69361 D34 -1.14922 0.00000 0.00000 0.00049 0.00049 -1.14873 D35 -0.33165 0.00000 0.00000 0.00038 0.00038 -0.33127 D36 3.10904 0.00000 0.00000 0.00054 0.00054 3.10959 D37 0.75912 0.00000 0.00000 0.00046 0.00046 0.75958 D38 -1.32893 0.00000 0.00000 0.00047 0.00047 -1.32846 D39 2.87279 0.00000 0.00000 0.00042 0.00042 2.87321 D40 -2.67466 0.00000 0.00000 0.00032 0.00032 -2.67434 D41 1.52047 0.00000 0.00000 0.00033 0.00033 1.52081 D42 -0.56099 0.00000 0.00000 0.00029 0.00029 -0.56071 D43 0.86442 -0.00001 0.00000 -0.00104 -0.00104 0.86338 D44 -1.99859 -0.00001 0.00000 -0.00089 -0.00089 -1.99948 D45 -1.47915 0.00000 0.00000 0.00028 0.00028 -1.47887 Item Value Threshold Converged? 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 9 days 5 hours 54 minutes 12.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 7 21:35:57 2018.