Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105084/Gau-10814.inp" -scrdir="/scratch/9105084/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10820. 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 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p006.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.73117 -1.31138 -1.79155 6 1.80682 -1.41848 -0.70414 1 1.61496 -2.46567 -0.44276 1 2.82849 -1.17109 -0.40166 6 0.8011 -0.50474 -0.00097 6 -0.63585 -0.7554 -0.53473 1 -0.86368 -1.81079 -0.34427 1 -0.60333 -0.63673 -1.6351 6 -1.731 0.08976 0.05401 6 -3.13607 -0.41096 0.12565 1 -3.17303 -1.42841 0.53043 1 -3.62238 -0.42927 -0.86842 1 -3.74387 0.23889 0.76594 6 0.88145 -0.62991 1.52191 1 0.60996 -1.64711 1.82645 1 0.18711 0.06195 2.01017 1 1.89906 -0.43638 1.87566 8 1.035 0.87959 -0.41621 8 2.35853 1.31943 -0.00426 1 2.13386 1.92278 0.72783 8 -1.66647 1.45075 -0.1678 1 -0.73349 1.69341 -0.31693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0962 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.53 estimate D2E/DX2 ! ! R5 R(5,6) 1.5532 estimate D2E/DX2 ! ! R6 R(5,14) 1.5301 estimate D2E/DX2 ! ! R7 R(5,18) 1.4641 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.1072 estimate D2E/DX2 ! ! R10 R(6,9) 1.5034 estimate D2E/DX2 ! ! R11 R(9,10) 1.4933 estimate D2E/DX2 ! ! R12 R(9,21) 1.3805 estimate D2E/DX2 ! ! R13 R(10,11) 1.0956 estimate D2E/DX2 ! ! R14 R(10,12) 1.1068 estimate D2E/DX2 ! ! R15 R(10,13) 1.0962 estimate D2E/DX2 ! ! R16 R(14,15) 1.096 estimate D2E/DX2 ! ! R17 R(14,16) 1.0951 estimate D2E/DX2 ! ! R18 R(14,17) 1.0946 estimate D2E/DX2 ! ! R19 R(18,19) 1.4543 estimate D2E/DX2 ! ! R20 R(19,20) 0.9749 estimate D2E/DX2 ! ! R21 R(21,22) 0.9755 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5441 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4779 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6399 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2747 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.2355 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5976 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7204 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.9655 estimate D2E/DX2 ! ! A9 A(2,5,18) 109.2278 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.1725 estimate D2E/DX2 ! ! A11 A(6,5,18) 101.7078 estimate D2E/DX2 ! ! A12 A(14,5,18) 110.5631 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.7318 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.2801 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.6547 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3749 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.7687 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.5066 estimate D2E/DX2 ! ! A19 A(6,9,10) 121.0427 estimate D2E/DX2 ! ! A20 A(6,9,21) 117.2107 estimate D2E/DX2 ! ! A21 A(10,9,21) 112.4738 estimate D2E/DX2 ! ! A22 A(9,10,11) 111.1518 estimate D2E/DX2 ! ! A23 A(9,10,12) 112.0782 estimate D2E/DX2 ! ! A24 A(9,10,13) 110.5444 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.5555 estimate D2E/DX2 ! ! A26 A(11,10,13) 108.4218 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.905 estimate D2E/DX2 ! ! A28 A(5,14,15) 109.8447 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.0256 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.8554 estimate D2E/DX2 ! ! A31 A(15,14,16) 107.7831 estimate D2E/DX2 ! ! A32 A(15,14,17) 107.7336 estimate D2E/DX2 ! ! A33 A(16,14,17) 109.4916 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.5503 estimate D2E/DX2 ! ! A35 A(18,19,20) 100.9621 estimate D2E/DX2 ! ! A36 A(9,21,22) 108.3316 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.0385 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -179.9714 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -57.1666 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.0315 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 59.9587 estimate D2E/DX2 ! ! D6 D(3,2,5,18) -177.2365 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.2616 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -59.7483 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 63.0565 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 59.075 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.6169 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.1339 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -66.7993 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 179.5088 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 54.9917 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 175.0496 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 61.3577 estimate D2E/DX2 ! ! D18 D(18,5,6,9) -63.1594 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -63.39 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 177.4939 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 55.5583 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 61.803 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -57.313 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -179.2487 estimate D2E/DX2 ! ! D25 D(18,5,14,15) 174.5659 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 55.4499 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -66.4858 estimate D2E/DX2 ! ! D28 D(2,5,18,19) -62.8806 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -179.9423 estimate D2E/DX2 ! ! D30 D(14,5,18,19) 60.7576 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -152.1007 estimate D2E/DX2 ! ! D32 D(5,6,9,21) 63.6915 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -31.3841 estimate D2E/DX2 ! ! D34 D(7,6,9,21) -175.5919 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 85.039 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -59.1688 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 47.5939 estimate D2E/DX2 ! ! D38 D(6,9,10,12) -72.8003 estimate D2E/DX2 ! ! D39 D(6,9,10,13) 168.0483 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -166.6606 estimate D2E/DX2 ! ! D41 D(21,9,10,12) 72.9451 estimate D2E/DX2 ! ! D42 D(21,9,10,13) -46.2063 estimate D2E/DX2 ! ! D43 D(6,9,21,22) -25.7224 estimate D2E/DX2 ! ! D44 D(10,9,21,22) -172.8841 estimate D2E/DX2 ! ! D45 D(5,18,19,20) -106.9898 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 1 0 1.731168 -1.311380 -1.791549 2 6 0 1.806817 -1.418480 -0.704140 3 1 0 1.614961 -2.465673 -0.442764 4 1 0 2.828490 -1.171094 -0.401655 5 6 0 0.801103 -0.504741 -0.000966 6 6 0 -0.635850 -0.755401 -0.534729 7 1 0 -0.863676 -1.810787 -0.344272 8 1 0 -0.603327 -0.636725 -1.635098 9 6 0 -1.731001 0.089759 0.054007 10 6 0 -3.136069 -0.410958 0.125649 11 1 0 -3.173033 -1.428410 0.530427 12 1 0 -3.622379 -0.429268 -0.868416 13 1 0 -3.743870 0.238887 0.765936 14 6 0 0.881454 -0.629907 1.521908 15 1 0 0.609960 -1.647108 1.826451 16 1 0 0.187107 0.061951 2.010173 17 1 0 1.899060 -0.436378 1.875661 18 8 0 1.035003 0.879589 -0.416213 19 8 0 2.358526 1.319428 -0.004264 20 1 0 2.133856 1.922778 0.727828 21 8 0 -1.666473 1.450754 -0.167795 22 1 0 -0.733490 1.693410 -0.316927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095286 0.000000 3 H 1.779078 1.096239 0.000000 4 H 1.776401 1.093852 1.774902 0.000000 5 C 2.172988 1.529978 2.168595 2.171377 0.000000 6 C 2.737057 2.536729 2.828363 3.491728 1.553244 7 H 3.012845 2.723039 2.565583 3.747611 2.143619 8 H 2.435057 2.699374 3.112477 3.685689 2.158757 9 C 4.166039 3.919914 4.239396 4.752508 2.601539 10 C 5.308145 5.112316 5.207421 6.035878 3.940324 11 H 5.427380 5.130610 4.994787 6.078920 4.114523 12 H 5.503704 5.521023 5.635411 6.510137 4.508365 13 H 6.238597 5.976463 6.123126 6.822553 4.668822 14 C 3.487896 2.536421 2.787114 2.789969 1.530120 15 H 3.802597 2.808670 2.613314 3.180082 2.163560 16 H 4.327037 3.490363 3.800599 3.783414 2.177800 17 H 3.773890 2.761957 3.094163 2.567064 2.175296 18 O 2.678906 2.441254 3.395266 2.724355 1.464073 19 O 3.241777 2.879297 3.882288 2.565441 2.398577 20 H 4.119368 3.649862 4.571437 3.366050 2.863603 21 O 4.670110 4.536950 5.116817 5.208980 3.152891 22 H 4.156659 4.035710 4.777973 4.571681 2.699384 6 7 8 9 10 6 C 0.000000 7 H 1.096366 0.000000 8 H 1.107228 1.764209 0.000000 9 C 1.503417 2.126724 2.156966 0.000000 10 C 2.608800 2.710003 3.092892 1.493341 0.000000 11 H 2.832807 2.498888 3.452485 2.147387 1.095637 12 H 3.022758 3.129499 3.121781 2.167386 1.106796 13 H 3.512852 3.705299 4.049033 2.140263 1.096215 14 C 2.558851 2.814709 3.488740 3.081813 4.258869 15 H 2.814668 2.628770 3.804637 3.411505 4.295757 16 H 2.796757 3.186645 3.794856 2.739799 3.849490 17 H 3.512481 3.801291 4.315960 4.095435 5.330639 18 O 2.340724 3.293673 2.543426 2.914741 4.399655 19 O 3.681385 4.505157 3.906242 4.270798 5.762091 20 H 4.054376 4.906537 4.430197 4.330256 5.794916 21 O 2.462508 3.363521 2.764204 1.380459 2.389936 22 H 2.460416 3.506721 2.680307 1.924660 3.224380 11 12 13 14 15 11 H 0.000000 12 H 1.776783 0.000000 13 H 1.777976 1.769830 0.000000 14 C 4.249648 5.102785 4.766542 0.000000 15 H 4.004815 5.163152 4.861842 1.095971 0.000000 16 H 3.962495 4.799974 4.126986 1.095074 1.770153 17 H 5.340403 6.165736 5.790521 1.094585 1.769200 18 O 4.891887 4.858889 4.964434 2.461396 3.405055 19 O 6.199569 6.290940 6.244999 2.882854 3.899915 20 H 6.279530 6.419841 6.114295 2.952164 4.034020 21 O 3.323676 2.801949 2.579933 3.698132 4.330810 22 H 4.051560 3.627062 3.514344 3.374487 4.190225 16 17 18 19 20 16 H 0.000000 17 H 1.788074 0.000000 18 O 2.697185 2.780477 0.000000 19 O 3.217804 2.613060 1.454260 0.000000 20 H 2.982770 2.634059 1.898566 0.974919 0.000000 21 O 3.179320 4.522168 2.772348 4.030460 3.932868 22 H 2.987399 4.034075 1.949290 3.130205 3.060359 21 22 21 O 0.000000 22 H 0.975489 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 1 0 1.731168 -1.311380 -1.791549 2 6 0 1.806817 -1.418480 -0.704140 3 1 0 1.614961 -2.465673 -0.442764 4 1 0 2.828490 -1.171094 -0.401655 5 6 0 0.801103 -0.504741 -0.000966 6 6 0 -0.635850 -0.755401 -0.534729 7 1 0 -0.863676 -1.810787 -0.344272 8 1 0 -0.603327 -0.636725 -1.635098 9 6 0 -1.731001 0.089759 0.054007 10 6 0 -3.136069 -0.410958 0.125649 11 1 0 -3.173033 -1.428410 0.530427 12 1 0 -3.622379 -0.429268 -0.868416 13 1 0 -3.743870 0.238887 0.765936 14 6 0 0.881454 -0.629907 1.521908 15 1 0 0.609960 -1.647108 1.826451 16 1 0 0.187107 0.061951 2.010173 17 1 0 1.899060 -0.436378 1.875661 18 8 0 1.035003 0.879589 -0.416213 19 8 0 2.358526 1.319428 -0.004264 20 1 0 2.133856 1.922778 0.727828 21 8 0 -1.666473 1.450754 -0.167795 22 1 0 -0.733490 1.693410 -0.316927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5338128 1.0372649 0.8923702 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 503.7332424706 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 = 503.7193055239 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-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) = -462.034717298 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.32469 -19.32177 -19.26532 -10.36421 -10.33262 Alpha occ. eigenvalues -- -10.29914 -10.28405 -10.28163 -10.27709 -1.22965 Alpha occ. eigenvalues -- -1.14173 -1.02964 -0.90012 -0.85613 -0.79936 Alpha occ. eigenvalues -- -0.79668 -0.68758 -0.66743 -0.62300 -0.58989 Alpha occ. eigenvalues -- -0.58068 -0.55607 -0.53274 -0.52643 -0.50405 Alpha occ. eigenvalues -- -0.49865 -0.47892 -0.47719 -0.46943 -0.46291 Alpha occ. eigenvalues -- -0.44900 -0.43700 -0.43426 -0.41586 -0.39052 Alpha occ. eigenvalues -- -0.36889 -0.23621 Alpha virt. eigenvalues -- 0.02721 0.03171 0.03609 0.03973 0.05069 Alpha virt. eigenvalues -- 0.05305 0.05377 0.05929 0.06104 0.07307 Alpha virt. eigenvalues -- 0.07490 0.07933 0.08111 0.08568 0.10509 Alpha virt. eigenvalues -- 0.11084 0.11198 0.11580 0.11930 0.12081 Alpha virt. eigenvalues -- 0.12654 0.13480 0.13540 0.13855 0.14197 Alpha virt. eigenvalues -- 0.14767 0.15047 0.15391 0.16117 0.16284 Alpha virt. eigenvalues -- 0.16997 0.17304 0.17684 0.18171 0.18604 Alpha virt. eigenvalues -- 0.19812 0.20039 0.20696 0.20959 0.21503 Alpha virt. eigenvalues -- 0.21729 0.22219 0.22759 0.23570 0.23969 Alpha virt. eigenvalues -- 0.24354 0.24627 0.25089 0.25432 0.26444 Alpha virt. eigenvalues -- 0.26649 0.26965 0.27537 0.27851 0.28641 Alpha virt. eigenvalues -- 0.29924 0.30251 0.30462 0.30691 0.30898 Alpha virt. eigenvalues -- 0.31346 0.31891 0.32533 0.33824 0.34135 Alpha virt. eigenvalues -- 0.34431 0.34532 0.34886 0.35580 0.35712 Alpha virt. eigenvalues -- 0.36155 0.36682 0.37070 0.37148 0.37395 Alpha virt. eigenvalues -- 0.37901 0.38183 0.38678 0.38919 0.39738 Alpha virt. eigenvalues -- 0.40000 0.40474 0.41084 0.41463 0.41551 Alpha virt. eigenvalues -- 0.42180 0.42403 0.42956 0.43300 0.44315 Alpha virt. eigenvalues -- 0.44814 0.45615 0.46202 0.46269 0.46513 Alpha virt. eigenvalues -- 0.46735 0.47248 0.47629 0.48094 0.48386 Alpha virt. eigenvalues -- 0.48634 0.48974 0.49727 0.50133 0.50807 Alpha virt. eigenvalues -- 0.51263 0.51590 0.51917 0.52644 0.52801 Alpha virt. eigenvalues -- 0.53296 0.54024 0.54775 0.55072 0.55879 Alpha virt. eigenvalues -- 0.55976 0.56419 0.57388 0.58078 0.58361 Alpha virt. eigenvalues -- 0.59074 0.59713 0.60265 0.60967 0.61304 Alpha virt. eigenvalues -- 0.61556 0.62367 0.62612 0.63342 0.63985 Alpha virt. eigenvalues -- 0.65497 0.65946 0.66865 0.67374 0.67802 Alpha virt. eigenvalues -- 0.68372 0.68995 0.69620 0.70751 0.71456 Alpha virt. eigenvalues -- 0.72467 0.72785 0.73598 0.73729 0.74897 Alpha virt. eigenvalues -- 0.75188 0.75884 0.76028 0.76643 0.76966 Alpha virt. eigenvalues -- 0.77934 0.78473 0.79219 0.79472 0.80850 Alpha virt. eigenvalues -- 0.81178 0.82035 0.82264 0.83542 0.83990 Alpha virt. eigenvalues -- 0.84349 0.84702 0.85253 0.85816 0.86414 Alpha virt. eigenvalues -- 0.86673 0.87566 0.88343 0.89067 0.89261 Alpha virt. eigenvalues -- 0.89557 0.89721 0.90570 0.91333 0.91960 Alpha virt. eigenvalues -- 0.92637 0.93027 0.93541 0.94478 0.94774 Alpha virt. eigenvalues -- 0.95527 0.96014 0.97063 0.97544 0.98129 Alpha virt. eigenvalues -- 0.98922 0.99209 0.99862 1.00213 1.00936 Alpha virt. eigenvalues -- 1.01205 1.01339 1.02189 1.02816 1.03359 Alpha virt. eigenvalues -- 1.04007 1.04742 1.05621 1.06268 1.06556 Alpha virt. eigenvalues -- 1.07093 1.07437 1.08346 1.09149 1.10273 Alpha virt. eigenvalues -- 1.10460 1.11079 1.11496 1.11686 1.13058 Alpha virt. eigenvalues -- 1.13547 1.13709 1.15832 1.16293 1.16718 Alpha virt. eigenvalues -- 1.17364 1.17475 1.18230 1.18885 1.19664 Alpha virt. eigenvalues -- 1.20075 1.20589 1.21411 1.22822 1.23195 Alpha virt. eigenvalues -- 1.23839 1.25098 1.25648 1.26284 1.26936 Alpha virt. eigenvalues -- 1.27697 1.28524 1.29278 1.30007 1.30182 Alpha virt. eigenvalues -- 1.31388 1.31961 1.32159 1.32885 1.33792 Alpha virt. eigenvalues -- 1.34366 1.35465 1.35794 1.38371 1.38517 Alpha virt. eigenvalues -- 1.38681 1.39259 1.40163 1.40266 1.41510 Alpha virt. eigenvalues -- 1.42720 1.43180 1.44051 1.44398 1.45289 Alpha virt. eigenvalues -- 1.45544 1.46430 1.47233 1.47450 1.47954 Alpha virt. eigenvalues -- 1.49103 1.49900 1.50330 1.50879 1.52033 Alpha virt. eigenvalues -- 1.52400 1.53003 1.53591 1.53696 1.55814 Alpha virt. eigenvalues -- 1.56131 1.56710 1.57058 1.57181 1.58214 Alpha virt. eigenvalues -- 1.58891 1.59778 1.60760 1.61129 1.61480 Alpha virt. eigenvalues -- 1.61763 1.62546 1.63279 1.63408 1.64444 Alpha virt. eigenvalues -- 1.64714 1.65164 1.66379 1.67004 1.67829 Alpha virt. eigenvalues -- 1.68590 1.69323 1.70625 1.71548 1.71572 Alpha virt. eigenvalues -- 1.72120 1.73106 1.73612 1.73956 1.74858 Alpha virt. eigenvalues -- 1.75849 1.76682 1.77237 1.77673 1.79196 Alpha virt. eigenvalues -- 1.79815 1.80285 1.81445 1.82088 1.83096 Alpha virt. eigenvalues -- 1.83898 1.84326 1.84970 1.86420 1.87083 Alpha virt. eigenvalues -- 1.87587 1.89062 1.90014 1.90530 1.91441 Alpha virt. eigenvalues -- 1.92687 1.93096 1.93884 1.94538 1.95868 Alpha virt. eigenvalues -- 1.96416 1.97927 1.98252 1.99165 2.00614 Alpha virt. eigenvalues -- 2.01522 2.01958 2.03544 2.04165 2.05560 Alpha virt. eigenvalues -- 2.05940 2.06416 2.07314 2.07905 2.09583 Alpha virt. eigenvalues -- 2.09824 2.11443 2.11622 2.13497 2.14340 Alpha virt. eigenvalues -- 2.15845 2.15969 2.16905 2.18462 2.19261 Alpha virt. eigenvalues -- 2.21017 2.21147 2.21886 2.23467 2.24765 Alpha virt. eigenvalues -- 2.26588 2.26904 2.27901 2.27961 2.29413 Alpha virt. eigenvalues -- 2.30035 2.31569 2.34493 2.35750 2.36447 Alpha virt. eigenvalues -- 2.37764 2.38813 2.39470 2.42184 2.42988 Alpha virt. eigenvalues -- 2.44043 2.44525 2.44973 2.46811 2.48431 Alpha virt. eigenvalues -- 2.49734 2.51123 2.52884 2.54125 2.55110 Alpha virt. eigenvalues -- 2.56187 2.59642 2.60734 2.61977 2.65818 Alpha virt. eigenvalues -- 2.66398 2.66845 2.69018 2.69219 2.71392 Alpha virt. eigenvalues -- 2.73644 2.75365 2.76631 2.78349 2.79775 Alpha virt. eigenvalues -- 2.80718 2.82812 2.86898 2.87136 2.91610 Alpha virt. eigenvalues -- 2.93506 2.95281 2.95788 2.97956 2.99630 Alpha virt. eigenvalues -- 3.02412 3.03809 3.04671 3.07141 3.09490 Alpha virt. eigenvalues -- 3.10967 3.11381 3.12528 3.14491 3.17901 Alpha virt. eigenvalues -- 3.18399 3.21394 3.23716 3.26829 3.28736 Alpha virt. eigenvalues -- 3.29345 3.31441 3.33115 3.34552 3.35868 Alpha virt. eigenvalues -- 3.36810 3.38923 3.39612 3.41741 3.41980 Alpha virt. eigenvalues -- 3.43245 3.44577 3.44758 3.45965 3.46996 Alpha virt. eigenvalues -- 3.47974 3.49608 3.51324 3.51857 3.53036 Alpha virt. eigenvalues -- 3.54527 3.55368 3.56009 3.58107 3.58720 Alpha virt. eigenvalues -- 3.59346 3.59732 3.60806 3.61121 3.62282 Alpha virt. eigenvalues -- 3.63948 3.65759 3.66086 3.67067 3.68528 Alpha virt. eigenvalues -- 3.69522 3.70154 3.70745 3.71608 3.73335 Alpha virt. eigenvalues -- 3.74378 3.75428 3.75822 3.78394 3.79082 Alpha virt. eigenvalues -- 3.79988 3.80343 3.81203 3.81795 3.82976 Alpha virt. eigenvalues -- 3.84046 3.85875 3.86403 3.87464 3.87576 Alpha virt. eigenvalues -- 3.89782 3.90962 3.92430 3.93768 3.94961 Alpha virt. eigenvalues -- 3.95868 3.97099 3.98361 3.99093 3.99605 Alpha virt. eigenvalues -- 4.00974 4.02310 4.03586 4.04886 4.06168 Alpha virt. eigenvalues -- 4.07528 4.07960 4.09075 4.10381 4.11315 Alpha virt. eigenvalues -- 4.12526 4.13899 4.14735 4.15277 4.18155 Alpha virt. eigenvalues -- 4.18551 4.19557 4.20950 4.21692 4.23202 Alpha virt. eigenvalues -- 4.24132 4.25224 4.26374 4.28785 4.29163 Alpha virt. eigenvalues -- 4.29449 4.32340 4.33625 4.33957 4.36880 Alpha virt. eigenvalues -- 4.38484 4.38899 4.40082 4.41121 4.42224 Alpha virt. eigenvalues -- 4.45118 4.45639 4.47177 4.48320 4.49537 Alpha virt. eigenvalues -- 4.50983 4.53544 4.54028 4.54894 4.55746 Alpha virt. eigenvalues -- 4.56817 4.56944 4.58854 4.59275 4.61004 Alpha virt. eigenvalues -- 4.62453 4.63797 4.64067 4.66186 4.67781 Alpha virt. eigenvalues -- 4.67980 4.70037 4.71671 4.72512 4.74093 Alpha virt. eigenvalues -- 4.77251 4.78206 4.79588 4.79848 4.81066 Alpha virt. eigenvalues -- 4.84492 4.85400 4.86291 4.88432 4.89538 Alpha virt. eigenvalues -- 4.91909 4.94722 4.97077 4.98343 4.99147 Alpha virt. eigenvalues -- 5.00124 5.01161 5.03939 5.04955 5.06142 Alpha virt. eigenvalues -- 5.06896 5.08860 5.10841 5.11135 5.14293 Alpha virt. eigenvalues -- 5.15218 5.15285 5.16363 5.17055 5.18045 Alpha virt. eigenvalues -- 5.19327 5.21089 5.22151 5.22251 5.25008 Alpha virt. eigenvalues -- 5.26832 5.28090 5.29639 5.30842 5.32525 Alpha virt. eigenvalues -- 5.33775 5.35630 5.36660 5.37595 5.39214 Alpha virt. eigenvalues -- 5.41326 5.43797 5.45306 5.47688 5.48799 Alpha virt. eigenvalues -- 5.50256 5.53453 5.54106 5.54973 5.57981 Alpha virt. eigenvalues -- 5.60653 5.61953 5.65700 5.68767 5.75178 Alpha virt. eigenvalues -- 5.77141 5.80478 5.81795 5.84518 5.86673 Alpha virt. eigenvalues -- 5.88980 5.90226 5.92429 5.93595 5.96352 Alpha virt. eigenvalues -- 5.98517 6.01707 6.02686 6.03734 6.06950 Alpha virt. eigenvalues -- 6.11310 6.19183 6.29505 6.33259 6.38197 Alpha virt. eigenvalues -- 6.46622 6.50100 6.50851 6.52208 6.54211 Alpha virt. eigenvalues -- 6.59278 6.61550 6.64092 6.65512 6.68185 Alpha virt. eigenvalues -- 6.69002 6.71591 6.73694 6.74179 6.77044 Alpha virt. eigenvalues -- 6.80607 6.86104 6.91293 6.92213 6.94388 Alpha virt. eigenvalues -- 6.97182 7.00190 7.02567 7.05366 7.08779 Alpha virt. eigenvalues -- 7.11429 7.14856 7.19815 7.30466 7.31204 Alpha virt. eigenvalues -- 7.33558 7.36792 7.42227 7.50539 7.58152 Alpha virt. eigenvalues -- 7.71617 7.75723 7.85169 7.94361 8.16508 Alpha virt. eigenvalues -- 8.20759 8.38906 15.25678 15.61093 15.67189 Alpha virt. eigenvalues -- 16.26770 17.12658 17.35124 17.77732 18.78968 Alpha virt. eigenvalues -- 19.55475 Beta occ. eigenvalues -- -19.32472 -19.32175 -19.26178 -10.36374 -10.32165 Beta occ. eigenvalues -- -10.29958 -10.28394 -10.28164 -10.27762 -1.22957 Beta occ. eigenvalues -- -1.13074 -1.02932 -0.89644 -0.84582 -0.79862 Beta occ. eigenvalues -- -0.79486 -0.68008 -0.66136 -0.62124 -0.58526 Beta occ. eigenvalues -- -0.57504 -0.55037 -0.52824 -0.51870 -0.49830 Beta occ. eigenvalues -- -0.48960 -0.47859 -0.47490 -0.46762 -0.45880 Beta occ. eigenvalues -- -0.44650 -0.43189 -0.42028 -0.40625 -0.38835 Beta occ. eigenvalues -- -0.36828 Beta virt. eigenvalues -- 0.02650 0.03273 0.03785 0.04135 0.04704 Beta virt. eigenvalues -- 0.05289 0.05585 0.06189 0.06259 0.06482 Beta virt. eigenvalues -- 0.07435 0.08018 0.08184 0.08562 0.08922 Beta virt. eigenvalues -- 0.10690 0.11220 0.11594 0.11909 0.12136 Beta virt. eigenvalues -- 0.12206 0.12881 0.13614 0.13791 0.14077 Beta virt. eigenvalues -- 0.14527 0.14962 0.15334 0.15621 0.16264 Beta virt. eigenvalues -- 0.16749 0.17237 0.17502 0.17893 0.18368 Beta virt. eigenvalues -- 0.18805 0.20160 0.20236 0.21000 0.21133 Beta virt. eigenvalues -- 0.21792 0.21891 0.22323 0.23045 0.23799 Beta virt. eigenvalues -- 0.24226 0.24556 0.24940 0.25327 0.25841 Beta virt. eigenvalues -- 0.26629 0.26849 0.27413 0.27750 0.28057 Beta virt. eigenvalues -- 0.28871 0.30238 0.30531 0.30615 0.31047 Beta virt. eigenvalues -- 0.31136 0.31664 0.32201 0.32783 0.34028 Beta virt. eigenvalues -- 0.34283 0.34699 0.34797 0.35124 0.35788 Beta virt. eigenvalues -- 0.35831 0.36293 0.36863 0.37134 0.37302 Beta virt. eigenvalues -- 0.37825 0.37960 0.38377 0.38785 0.39194 Beta virt. eigenvalues -- 0.39841 0.40134 0.40708 0.41266 0.41610 Beta virt. eigenvalues -- 0.41752 0.42342 0.42759 0.43225 0.43554 Beta virt. eigenvalues -- 0.44586 0.44971 0.45743 0.46322 0.46368 Beta virt. eigenvalues -- 0.46643 0.46908 0.47454 0.47784 0.48226 Beta virt. eigenvalues -- 0.48598 0.48706 0.49060 0.49974 0.50196 Beta virt. eigenvalues -- 0.50962 0.51453 0.51692 0.52057 0.52789 Beta virt. eigenvalues -- 0.52948 0.53421 0.54118 0.54875 0.55290 Beta virt. eigenvalues -- 0.55992 0.56061 0.56565 0.57527 0.58178 Beta virt. eigenvalues -- 0.58471 0.59126 0.59777 0.60475 0.61044 Beta virt. eigenvalues -- 0.61405 0.61656 0.62583 0.62790 0.63404 Beta virt. eigenvalues -- 0.63997 0.65625 0.65984 0.66939 0.67585 Beta virt. eigenvalues -- 0.67948 0.68495 0.69092 0.69659 0.70811 Beta virt. eigenvalues -- 0.71549 0.72467 0.72848 0.73721 0.73744 Beta virt. eigenvalues -- 0.74928 0.75104 0.75947 0.76187 0.76727 Beta virt. eigenvalues -- 0.76988 0.78191 0.78507 0.79366 0.79589 Beta virt. eigenvalues -- 0.80912 0.81449 0.82074 0.82515 0.83660 Beta virt. eigenvalues -- 0.84030 0.84412 0.84773 0.85281 0.85894 Beta virt. eigenvalues -- 0.86511 0.86740 0.87671 0.88419 0.89118 Beta virt. eigenvalues -- 0.89356 0.89695 0.89772 0.90633 0.91337 Beta virt. eigenvalues -- 0.92073 0.92756 0.93082 0.93649 0.94470 Beta virt. eigenvalues -- 0.94803 0.95614 0.96136 0.97087 0.97635 Beta virt. eigenvalues -- 0.98202 0.98990 0.99476 0.99947 1.00264 Beta virt. eigenvalues -- 1.01002 1.01245 1.01439 1.02217 1.02936 Beta virt. eigenvalues -- 1.03420 1.04197 1.04823 1.05663 1.06309 Beta virt. eigenvalues -- 1.06571 1.07086 1.07639 1.08405 1.09222 Beta virt. eigenvalues -- 1.10309 1.10538 1.11192 1.11505 1.11790 Beta virt. eigenvalues -- 1.13093 1.13674 1.13787 1.15969 1.16356 Beta virt. eigenvalues -- 1.16819 1.17394 1.17477 1.18279 1.18950 Beta virt. eigenvalues -- 1.19762 1.20093 1.20667 1.21466 1.22969 Beta virt. eigenvalues -- 1.23378 1.23889 1.25120 1.25631 1.26354 Beta virt. eigenvalues -- 1.27061 1.27776 1.28558 1.29357 1.29964 Beta virt. eigenvalues -- 1.30267 1.31467 1.32001 1.32248 1.32916 Beta virt. eigenvalues -- 1.33840 1.34449 1.35480 1.35880 1.38464 Beta virt. eigenvalues -- 1.38657 1.38809 1.39383 1.40289 1.40338 Beta virt. eigenvalues -- 1.41570 1.42770 1.43218 1.44127 1.44488 Beta virt. eigenvalues -- 1.45334 1.45605 1.46515 1.47474 1.47701 Beta virt. eigenvalues -- 1.48045 1.49163 1.49991 1.50472 1.50992 Beta virt. eigenvalues -- 1.52153 1.52536 1.53081 1.53680 1.53835 Beta virt. eigenvalues -- 1.55868 1.56169 1.56784 1.57187 1.57265 Beta virt. eigenvalues -- 1.58429 1.58997 1.59899 1.60856 1.61227 Beta virt. eigenvalues -- 1.61599 1.61881 1.62621 1.63414 1.63439 Beta virt. eigenvalues -- 1.64614 1.64943 1.65257 1.66511 1.67066 Beta virt. eigenvalues -- 1.67964 1.68683 1.69509 1.70810 1.71784 Beta virt. eigenvalues -- 1.72093 1.72190 1.73140 1.73846 1.74028 Beta virt. eigenvalues -- 1.75349 1.75910 1.76754 1.77325 1.77751 Beta virt. eigenvalues -- 1.79258 1.79963 1.80393 1.81503 1.82199 Beta virt. eigenvalues -- 1.83197 1.83979 1.84440 1.85066 1.86495 Beta virt. eigenvalues -- 1.87108 1.87649 1.89165 1.90065 1.90570 Beta virt. eigenvalues -- 1.91651 1.92907 1.93229 1.93948 1.94604 Beta virt. eigenvalues -- 1.96152 1.96525 1.98170 1.98361 1.99381 Beta virt. eigenvalues -- 2.00820 2.01689 2.02091 2.03649 2.04220 Beta virt. eigenvalues -- 2.05717 2.06041 2.06534 2.07464 2.08069 Beta virt. eigenvalues -- 2.09725 2.09971 2.11475 2.11764 2.13589 Beta virt. eigenvalues -- 2.14467 2.15891 2.15976 2.16998 2.18517 Beta virt. eigenvalues -- 2.19293 2.21052 2.21323 2.22159 2.23520 Beta virt. eigenvalues -- 2.25051 2.26620 2.27025 2.28022 2.28188 Beta virt. eigenvalues -- 2.29640 2.30102 2.31737 2.34760 2.35976 Beta virt. eigenvalues -- 2.36611 2.37873 2.39041 2.39553 2.42255 Beta virt. eigenvalues -- 2.43171 2.44223 2.44643 2.45112 2.46988 Beta virt. eigenvalues -- 2.48834 2.49971 2.51370 2.53067 2.54376 Beta virt. eigenvalues -- 2.55330 2.56254 2.59907 2.60918 2.62091 Beta virt. eigenvalues -- 2.66049 2.66705 2.66969 2.69182 2.69356 Beta virt. eigenvalues -- 2.71529 2.73795 2.75702 2.76897 2.78459 Beta virt. eigenvalues -- 2.79874 2.80914 2.83048 2.87349 2.87592 Beta virt. eigenvalues -- 2.91791 2.93741 2.95687 2.95951 2.98226 Beta virt. eigenvalues -- 2.99892 3.02548 3.04032 3.04880 3.07570 Beta virt. eigenvalues -- 3.09765 3.11178 3.11922 3.12823 3.15746 Beta virt. eigenvalues -- 3.18649 3.18889 3.21699 3.24092 3.27455 Beta virt. eigenvalues -- 3.29168 3.29577 3.31719 3.33296 3.34830 Beta virt. eigenvalues -- 3.36124 3.37032 3.39084 3.40119 3.42086 Beta virt. eigenvalues -- 3.42677 3.43790 3.44836 3.45086 3.46323 Beta virt. eigenvalues -- 3.47142 3.48234 3.50200 3.51552 3.52080 Beta virt. eigenvalues -- 3.53379 3.54696 3.55451 3.56221 3.58578 Beta virt. eigenvalues -- 3.58910 3.59757 3.60074 3.61188 3.61555 Beta virt. eigenvalues -- 3.62645 3.64609 3.65983 3.66394 3.67367 Beta virt. eigenvalues -- 3.68866 3.69882 3.70529 3.71007 3.72451 Beta virt. eigenvalues -- 3.73772 3.74593 3.75816 3.77103 3.78932 Beta virt. eigenvalues -- 3.79615 3.80469 3.80560 3.81721 3.82040 Beta virt. eigenvalues -- 3.83445 3.84469 3.86413 3.86762 3.87768 Beta virt. eigenvalues -- 3.88039 3.90253 3.91309 3.92825 3.94017 Beta virt. eigenvalues -- 3.95287 3.96039 3.97743 3.98674 3.99697 Beta virt. eigenvalues -- 3.99811 4.01360 4.03098 4.03921 4.05201 Beta virt. eigenvalues -- 4.06401 4.07792 4.08224 4.09463 4.10667 Beta virt. eigenvalues -- 4.11546 4.12782 4.14250 4.14936 4.15589 Beta virt. eigenvalues -- 4.18340 4.18756 4.19761 4.21284 4.21958 Beta virt. eigenvalues -- 4.23399 4.24336 4.25424 4.26570 4.28948 Beta virt. eigenvalues -- 4.29621 4.30006 4.32587 4.33908 4.34286 Beta virt. eigenvalues -- 4.37211 4.38759 4.39216 4.40343 4.41404 Beta virt. eigenvalues -- 4.42497 4.45274 4.45971 4.47677 4.48746 Beta virt. eigenvalues -- 4.49694 4.51324 4.53682 4.54319 4.55069 Beta virt. eigenvalues -- 4.55968 4.57064 4.57214 4.59073 4.59546 Beta virt. eigenvalues -- 4.61066 4.62836 4.63860 4.64354 4.66378 Beta virt. eigenvalues -- 4.67926 4.68184 4.70242 4.71916 4.72740 Beta virt. eigenvalues -- 4.74397 4.77399 4.78356 4.79749 4.80116 Beta virt. eigenvalues -- 4.81285 4.84659 4.85597 4.86464 4.88617 Beta virt. eigenvalues -- 4.89744 4.92071 4.94870 4.97300 4.98473 Beta virt. eigenvalues -- 4.99398 5.00272 5.01468 5.04109 5.05182 Beta virt. eigenvalues -- 5.06265 5.07066 5.09006 5.11089 5.11247 Beta virt. eigenvalues -- 5.14526 5.15277 5.15560 5.16585 5.17426 Beta virt. eigenvalues -- 5.18287 5.19423 5.21378 5.22222 5.22508 Beta virt. eigenvalues -- 5.25248 5.27106 5.28347 5.29786 5.31006 Beta virt. eigenvalues -- 5.32628 5.33990 5.35729 5.36922 5.37822 Beta virt. eigenvalues -- 5.39374 5.41494 5.43884 5.45488 5.47844 Beta virt. eigenvalues -- 5.49032 5.50381 5.53673 5.54322 5.55221 Beta virt. eigenvalues -- 5.58213 5.60771 5.62099 5.65870 5.68847 Beta virt. eigenvalues -- 5.75529 5.77466 5.80673 5.81904 5.84605 Beta virt. eigenvalues -- 5.86782 5.89149 5.90351 5.92538 5.93773 Beta virt. eigenvalues -- 5.96397 5.98894 6.01962 6.02746 6.03950 Beta virt. eigenvalues -- 6.07109 6.11343 6.19197 6.29629 6.33699 Beta virt. eigenvalues -- 6.38429 6.46654 6.50174 6.50874 6.52376 Beta virt. eigenvalues -- 6.54312 6.59308 6.61794 6.64355 6.65966 Beta virt. eigenvalues -- 6.68273 6.69274 6.71733 6.74182 6.74391 Beta virt. eigenvalues -- 6.77234 6.80648 6.86163 6.91329 6.92370 Beta virt. eigenvalues -- 6.94562 6.97406 7.00342 7.02873 7.05776 Beta virt. eigenvalues -- 7.09080 7.12275 7.14892 7.20108 7.30751 Beta virt. eigenvalues -- 7.31936 7.34588 7.36816 7.42345 7.50566 Beta virt. eigenvalues -- 7.58165 7.71941 7.75738 7.85217 7.94725 Beta virt. eigenvalues -- 8.16592 8.21002 8.38910 15.25687 15.61599 Beta virt. eigenvalues -- 15.67493 16.28233 17.12687 17.35192 17.77744 Beta virt. eigenvalues -- 18.79143 19.55630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421156 0.429486 0.005804 -0.027489 -0.017963 -0.039949 2 C 0.429486 6.981179 0.484570 0.411944 -0.585115 0.054905 3 H 0.005804 0.484570 0.398802 -0.015259 -0.056314 -0.012539 4 H -0.027489 0.411944 -0.015259 0.424943 -0.039034 0.014713 5 C -0.017963 -0.585115 -0.056314 -0.039034 6.656857 -0.714456 6 C -0.039949 0.054905 -0.012539 0.014713 -0.714456 6.554182 7 H -0.005124 -0.019911 -0.005358 -0.001361 -0.030900 0.434593 8 H -0.024902 -0.078168 -0.011362 0.000292 -0.194324 0.447582 9 C 0.010277 -0.064072 -0.006154 -0.004050 0.185319 -0.176683 10 C 0.000480 -0.001973 0.001235 0.001341 -0.017331 -0.006516 11 H 0.000070 -0.000857 0.000206 0.000089 0.001168 -0.010706 12 H 0.000058 0.000426 -0.000099 0.000057 -0.005271 -0.020734 13 H 0.000064 0.001441 0.000225 0.000096 0.002986 0.005495 14 C 0.009256 -0.125482 -0.024570 -0.058070 -0.567251 -0.120615 15 H -0.002004 -0.018093 -0.000889 -0.001667 -0.011995 -0.017570 16 H -0.000053 0.015142 0.003910 -0.004698 -0.066336 -0.035095 17 H 0.001047 -0.054333 -0.011016 -0.008910 -0.081789 0.014031 18 O 0.021098 0.055064 -0.002055 -0.001739 -0.481618 0.080920 19 O -0.007984 0.058148 0.007649 -0.002886 -0.195940 0.001385 20 H -0.001176 -0.019166 -0.001283 -0.000237 -0.004597 0.007938 21 O -0.002316 0.003548 0.000643 0.000735 0.025944 0.059495 22 H -0.000341 -0.005835 0.000153 -0.000603 -0.037263 -0.039251 7 8 9 10 11 12 1 H -0.005124 -0.024902 0.010277 0.000480 0.000070 0.000058 2 C -0.019911 -0.078168 -0.064072 -0.001973 -0.000857 0.000426 3 H -0.005358 -0.011362 -0.006154 0.001235 0.000206 -0.000099 4 H -0.001361 0.000292 -0.004050 0.001341 0.000089 0.000057 5 C -0.030900 -0.194324 0.185319 -0.017331 0.001168 -0.005271 6 C 0.434593 0.447582 -0.176683 -0.006516 -0.010706 -0.020734 7 H 0.471533 -0.066173 -0.033751 0.021730 -0.000669 0.004187 8 H -0.066173 0.645998 -0.094713 -0.038245 0.001137 -0.008711 9 C -0.033751 -0.094713 6.566981 -0.487589 -0.031213 -0.034036 10 C 0.021730 -0.038245 -0.487589 6.474483 0.420328 0.381420 11 H -0.000669 0.001137 -0.031213 0.420328 0.375950 -0.006428 12 H 0.004187 -0.008711 -0.034036 0.381420 -0.006428 0.403413 13 H 0.000110 -0.001849 -0.078873 0.413225 0.001495 -0.014311 14 C -0.002281 0.049647 -0.007560 -0.015040 0.003118 0.002229 15 H -0.006768 0.007813 -0.002125 -0.002184 0.001470 -0.000106 16 H -0.001273 0.003511 -0.053170 -0.004923 -0.000709 -0.000366 17 H 0.002975 0.003851 0.030142 -0.004172 -0.000176 0.000357 18 O -0.009510 0.016319 -0.049551 -0.000988 0.000855 0.000240 19 O 0.000384 -0.006223 -0.001934 0.000951 0.000040 -0.000133 20 H 0.000312 0.001174 0.003010 -0.000337 -0.000041 -0.000059 21 O 0.010802 -0.017450 -0.253766 -0.064209 -0.006670 0.019825 22 H -0.008210 0.032339 0.080890 -0.006583 0.003348 -0.006354 13 14 15 16 17 18 1 H 0.000064 0.009256 -0.002004 -0.000053 0.001047 0.021098 2 C 0.001441 -0.125482 -0.018093 0.015142 -0.054333 0.055064 3 H 0.000225 -0.024570 -0.000889 0.003910 -0.011016 -0.002055 4 H 0.000096 -0.058070 -0.001667 -0.004698 -0.008910 -0.001739 5 C 0.002986 -0.567251 -0.011995 -0.066336 -0.081789 -0.481618 6 C 0.005495 -0.120615 -0.017570 -0.035095 0.014031 0.080920 7 H 0.000110 -0.002281 -0.006768 -0.001273 0.002975 -0.009510 8 H -0.001849 0.049647 0.007813 0.003511 0.003851 0.016319 9 C -0.078873 -0.007560 -0.002125 -0.053170 0.030142 -0.049551 10 C 0.413225 -0.015040 -0.002184 -0.004923 -0.004172 -0.000988 11 H 0.001495 0.003118 0.001470 -0.000709 -0.000176 0.000855 12 H -0.014311 0.002229 -0.000106 -0.000366 0.000357 0.000240 13 H 0.348242 -0.003684 -0.000871 0.000618 -0.000687 -0.001373 14 C -0.003684 6.790061 0.447107 0.435149 0.409077 0.147755 15 H -0.000871 0.447107 0.390223 -0.004022 -0.002764 0.004881 16 H 0.000618 0.435149 -0.004022 0.472260 -0.053893 0.023249 17 H -0.000687 0.409077 -0.002764 -0.053893 0.442570 -0.007388 18 O -0.001373 0.147755 0.004881 0.023249 -0.007388 8.857088 19 O 0.000166 -0.025365 -0.001270 -0.007358 0.009673 -0.123161 20 H -0.000004 0.020827 -0.000689 0.002506 0.009447 0.025641 21 O 0.005474 0.007074 0.000195 -0.002632 -0.001103 -0.030363 22 H -0.007373 0.006839 0.001791 0.007536 0.000227 0.000636 19 20 21 22 1 H -0.007984 -0.001176 -0.002316 -0.000341 2 C 0.058148 -0.019166 0.003548 -0.005835 3 H 0.007649 -0.001283 0.000643 0.000153 4 H -0.002886 -0.000237 0.000735 -0.000603 5 C -0.195940 -0.004597 0.025944 -0.037263 6 C 0.001385 0.007938 0.059495 -0.039251 7 H 0.000384 0.000312 0.010802 -0.008210 8 H -0.006223 0.001174 -0.017450 0.032339 9 C -0.001934 0.003010 -0.253766 0.080890 10 C 0.000951 -0.000337 -0.064209 -0.006583 11 H 0.000040 -0.000041 -0.006670 0.003348 12 H -0.000133 -0.000059 0.019825 -0.006354 13 H 0.000166 -0.000004 0.005474 -0.007373 14 C -0.025365 0.020827 0.007074 0.006839 15 H -0.001270 -0.000689 0.000195 0.001791 16 H -0.007358 0.002506 -0.002632 0.007536 17 H 0.009673 0.009447 -0.001103 0.000227 18 O -0.123161 0.025641 -0.030363 0.000636 19 O 8.480522 0.198274 0.005659 0.000868 20 H 0.198274 0.565427 -0.002348 0.000995 21 O 0.005659 -0.002348 9.009959 0.034196 22 H 0.000868 0.000995 0.034196 0.724871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002691 -0.000378 -0.002224 0.004886 -0.005616 0.001953 2 C -0.000378 0.018394 0.003726 -0.005627 0.000451 -0.007590 3 H -0.002224 0.003726 0.001244 0.001304 -0.002536 0.000329 4 H 0.004886 -0.005627 0.001304 -0.010886 0.008842 -0.000986 5 C -0.005616 0.000451 -0.002536 0.008842 0.015665 0.025898 6 C 0.001953 -0.007590 0.000329 -0.000986 0.025898 -0.064542 7 H -0.001030 0.005776 0.000653 0.000775 -0.008754 0.014024 8 H 0.004651 -0.014063 -0.000935 -0.001966 0.023114 -0.009584 9 C 0.000414 -0.002611 -0.003053 0.001236 -0.048399 -0.036593 10 C 0.000274 0.001496 0.000532 -0.000365 0.001646 0.028903 11 H 0.000020 0.000069 -0.000006 -0.000025 -0.000629 0.006223 12 H -0.000003 -0.000309 -0.000047 -0.000002 0.000474 -0.003032 13 H 0.000044 0.000193 0.000046 -0.000027 0.000658 0.002528 14 C -0.000759 0.003355 -0.000379 0.002797 -0.010889 0.008779 15 H 0.000059 -0.000169 -0.000006 0.000032 0.001860 0.000683 16 H -0.000059 0.001175 0.000826 -0.001302 0.011977 0.001973 17 H 0.000882 -0.006127 -0.001683 0.001051 -0.010478 -0.005078 18 O -0.001450 0.001899 0.000479 0.000639 -0.001552 0.013107 19 O -0.000718 0.002017 0.000305 -0.000128 0.000855 0.001080 20 H 0.000063 -0.000149 0.000010 -0.000090 -0.000387 -0.000341 21 O 0.000092 0.000367 0.000058 -0.000039 0.002351 0.011471 22 H 0.000345 -0.000543 -0.000169 -0.000008 -0.001570 0.009859 7 8 9 10 11 12 1 H -0.001030 0.004651 0.000414 0.000274 0.000020 -0.000003 2 C 0.005776 -0.014063 -0.002611 0.001496 0.000069 -0.000309 3 H 0.000653 -0.000935 -0.003053 0.000532 -0.000006 -0.000047 4 H 0.000775 -0.001966 0.001236 -0.000365 -0.000025 -0.000002 5 C -0.008754 0.023114 -0.048399 0.001646 -0.000629 0.000474 6 C 0.014024 -0.009584 -0.036593 0.028903 0.006223 -0.003032 7 H 0.003036 0.004750 -0.025609 0.003126 0.000497 -0.000838 8 H 0.004750 -0.011533 0.052161 -0.001356 0.000868 0.000254 9 C -0.025609 0.052161 1.290414 -0.113846 -0.020612 0.015348 10 C 0.003126 -0.001356 -0.113846 -0.036888 0.002898 0.001501 11 H 0.000497 0.000868 -0.020612 0.002898 0.000454 0.001562 12 H -0.000838 0.000254 0.015348 0.001501 0.001562 0.030615 13 H 0.001176 -0.001398 -0.027526 0.014939 0.001307 -0.006912 14 C -0.000615 0.002507 -0.008821 0.000458 -0.000115 -0.000413 15 H 0.000099 -0.000136 -0.004916 0.000070 -0.000064 0.000088 16 H 0.002506 -0.002265 -0.021053 0.002290 -0.000015 -0.000440 17 H -0.002055 0.001477 0.025204 -0.002329 0.000031 0.000127 18 O 0.000130 0.002323 -0.033770 0.002953 -0.000061 -0.000435 19 O 0.000202 -0.000401 -0.003290 0.000248 -0.000018 -0.000043 20 H 0.000015 -0.000110 0.000804 -0.000067 0.000001 -0.000005 21 O 0.001939 -0.006787 -0.123977 0.015556 0.001601 0.000994 22 H 0.000090 0.000988 -0.019272 0.000914 -0.000218 0.000568 13 14 15 16 17 18 1 H 0.000044 -0.000759 0.000059 -0.000059 0.000882 -0.001450 2 C 0.000193 0.003355 -0.000169 0.001175 -0.006127 0.001899 3 H 0.000046 -0.000379 -0.000006 0.000826 -0.001683 0.000479 4 H -0.000027 0.002797 0.000032 -0.001302 0.001051 0.000639 5 C 0.000658 -0.010889 0.001860 0.011977 -0.010478 -0.001552 6 C 0.002528 0.008779 0.000683 0.001973 -0.005078 0.013107 7 H 0.001176 -0.000615 0.000099 0.002506 -0.002055 0.000130 8 H -0.001398 0.002507 -0.000136 -0.002265 0.001477 0.002323 9 C -0.027526 -0.008821 -0.004916 -0.021053 0.025204 -0.033770 10 C 0.014939 0.000458 0.000070 0.002290 -0.002329 0.002953 11 H 0.001307 -0.000115 -0.000064 -0.000015 0.000031 -0.000061 12 H -0.006912 -0.000413 0.000088 -0.000440 0.000127 -0.000435 13 H 0.018813 0.000754 -0.000119 0.000644 -0.000192 0.000656 14 C 0.000754 0.032043 0.001516 0.002609 -0.008143 -0.001077 15 H -0.000119 0.001516 -0.000561 0.000628 -0.003610 0.001117 16 H 0.000644 0.002609 0.000628 0.000056 -0.012601 0.002858 17 H -0.000192 -0.008143 -0.003610 -0.012601 0.033082 -0.003990 18 O 0.000656 -0.001077 0.001117 0.002858 -0.003990 0.002543 19 O 0.000045 -0.001225 -0.000173 0.000527 -0.001389 0.001136 20 H 0.000006 0.000319 -0.000047 -0.000397 0.000601 -0.000106 21 O 0.001950 -0.000063 0.000102 0.002447 -0.002196 0.002073 22 H 0.000198 -0.000620 -0.000243 -0.000767 0.000895 -0.000757 19 20 21 22 1 H -0.000718 0.000063 0.000092 0.000345 2 C 0.002017 -0.000149 0.000367 -0.000543 3 H 0.000305 0.000010 0.000058 -0.000169 4 H -0.000128 -0.000090 -0.000039 -0.000008 5 C 0.000855 -0.000387 0.002351 -0.001570 6 C 0.001080 -0.000341 0.011471 0.009859 7 H 0.000202 0.000015 0.001939 0.000090 8 H -0.000401 -0.000110 -0.006787 0.000988 9 C -0.003290 0.000804 -0.123977 -0.019272 10 C 0.000248 -0.000067 0.015556 0.000914 11 H -0.000018 0.000001 0.001601 -0.000218 12 H -0.000043 -0.000005 0.000994 0.000568 13 H 0.000045 0.000006 0.001950 0.000198 14 C -0.001225 0.000319 -0.000063 -0.000620 15 H -0.000173 -0.000047 0.000102 -0.000243 16 H 0.000527 -0.000397 0.002447 -0.000767 17 H -0.001389 0.000601 -0.002196 0.000895 18 O 0.001136 -0.000106 0.002073 -0.000757 19 O 0.001257 -0.000004 0.000344 -0.000232 20 H -0.000004 -0.000115 -0.000102 0.000033 21 O 0.000344 -0.000102 0.196547 0.012371 22 H -0.000232 0.000033 0.012371 -0.020317 Mulliken charges and spin densities: 1 2 1 H 0.230506 -0.001246 2 C -1.522849 0.001353 3 H 0.243701 -0.001526 4 H 0.311792 0.000113 5 C 2.235221 0.002981 6 C -0.481126 -0.000936 7 H 0.244663 -0.000108 8 H 0.332457 0.042562 9 C 0.502622 0.892233 10 C -1.065105 -0.077046 11 H 0.248193 -0.006230 12 H 0.284398 0.039052 13 H 0.329387 0.007782 14 C -1.378223 0.022017 15 H 0.219535 -0.003786 16 H 0.270648 -0.008382 17 H 0.302835 0.003478 18 O -0.526000 -0.011284 19 O -0.391468 0.000396 20 H 0.194381 -0.000068 21 O -0.802694 0.117098 22 H 0.217125 -0.018454 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.736850 -0.001306 5 C 2.235221 0.002981 6 C 0.095994 0.041518 9 C 0.502622 0.892233 10 C -0.203128 -0.036442 14 C -0.585205 0.013327 18 O -0.526000 -0.011284 19 O -0.197086 0.000329 21 O -0.585568 0.098644 Electronic spatial extent (au): = 1432.1225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8985 Y= -1.5629 Z= 1.2315 Tot= 2.1832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8571 YY= -54.0325 ZZ= -55.9501 XY= 3.7296 XZ= 2.9990 YZ= 2.9884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2439 YY= 2.5807 ZZ= 0.6632 XY= 3.7296 XZ= 2.9990 YZ= 2.9884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7292 YYY= 17.7081 ZZZ= -2.9052 XYY= 13.7565 XXY= -2.4259 XXZ= 7.4716 XZZ= 5.6474 YZZ= 6.1192 YYZ= 6.4641 XYZ= 5.9434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1205.0060 YYYY= -391.2703 ZZZZ= -250.7256 XXXY= 17.1475 XXXZ= 9.8880 YYYX= 37.2436 YYYZ= 4.5193 ZZZX= 2.4296 ZZZY= 2.8837 XXYY= -275.6526 XXZZ= -236.8852 YYZZ= -109.9680 XXYZ= 16.6709 YYXZ= 10.8885 ZZXY= 6.4782 N-N= 5.037193055239D+02 E-N=-2.087653540608D+03 KE= 4.589785425098D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02254 -0.00804 -0.00752 2 C(13) -0.00124 -1.39153 -0.49653 -0.46416 3 H(1) 0.00002 0.11016 0.03931 0.03674 4 H(1) -0.00006 -0.26144 -0.09329 -0.08721 5 C(13) 0.02217 24.91862 8.89158 8.31196 6 C(13) -0.00944 -10.61405 -3.78736 -3.54047 7 H(1) 0.00049 2.17417 0.77580 0.72523 8 H(1) 0.01829 81.76311 29.17511 27.27324 9 C(13) 0.11162 125.48084 44.77468 41.85590 10 C(13) -0.01119 -12.58339 -4.49007 -4.19737 11 H(1) 0.00308 13.76065 4.91014 4.59006 12 H(1) 0.02324 103.86423 37.06134 34.64538 13 H(1) 0.00679 30.34435 10.82762 10.12179 14 C(13) 0.00270 3.03322 1.08233 1.01177 15 H(1) -0.00004 -0.15944 -0.05689 -0.05318 16 H(1) 0.00033 1.46291 0.52200 0.48798 17 H(1) 0.00006 0.24891 0.08882 0.08303 18 O(17) -0.00105 0.63946 0.22817 0.21330 19 O(17) 0.00056 -0.34093 -0.12165 -0.11372 20 H(1) -0.00002 -0.08977 -0.03203 -0.02995 21 O(17) 0.01929 -11.69099 -4.17164 -3.89969 22 H(1) -0.00179 -8.00453 -2.85621 -2.67002 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002584 -0.001734 -0.000850 2 Atom 0.002390 -0.002073 -0.000317 3 Atom 0.001231 0.000297 -0.001528 4 Atom 0.002365 -0.001256 -0.001108 5 Atom 0.032695 -0.016528 -0.016167 6 Atom 0.018073 -0.005385 -0.012688 7 Atom -0.005716 0.011668 -0.005952 8 Atom -0.000101 -0.003796 0.003897 9 Atom -0.419741 -0.525153 0.944893 10 Atom 0.020904 -0.008528 -0.012375 11 Atom 0.004190 0.003427 -0.007617 12 Atom 0.009180 -0.005783 -0.003397 13 Atom 0.016525 -0.009249 -0.007275 14 Atom 0.008634 -0.005478 -0.003156 15 Atom 0.001523 0.000228 -0.001751 16 Atom 0.007793 -0.008634 0.000841 17 Atom 0.003524 -0.002581 -0.000943 18 Atom 0.005939 -0.006519 0.000580 19 Atom 0.003817 0.000137 -0.003955 20 Atom 0.002386 -0.000708 -0.001678 21 Atom -0.284664 -0.373229 0.657893 22 Atom 0.017750 -0.008172 -0.009577 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001868 -0.001672 0.000802 2 Atom -0.002065 -0.001390 0.000677 3 Atom -0.002635 -0.000471 0.000493 4 Atom -0.001101 -0.000449 0.000242 5 Atom 0.004066 0.005792 0.002729 6 Atom -0.019717 -0.018486 0.010274 7 Atom -0.011263 -0.002338 0.006219 8 Atom -0.006185 -0.008343 0.005504 9 Atom 0.001919 0.373152 0.010397 10 Atom 0.009323 0.004394 0.001357 11 Atom 0.014183 -0.002594 -0.002115 12 Atom 0.005223 0.006061 0.001529 13 Atom -0.001695 -0.006282 -0.000585 14 Atom -0.007719 0.000040 0.002250 15 Atom -0.004347 0.003359 -0.002894 16 Atom -0.001922 0.011749 0.000529 17 Atom -0.000768 0.002572 0.000023 18 Atom 0.003331 -0.000981 -0.000221 19 Atom 0.004907 -0.001246 -0.000494 20 Atom 0.001971 0.000477 0.000351 21 Atom -0.001269 0.215855 -0.041859 22 Atom 0.021775 -0.012260 -0.009605 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.311 -0.468 -0.437 0.2946 0.9415 -0.1636 1 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 0.3909 0.0375 0.9197 Bcc 0.0040 2.127 0.759 0.709 0.8720 -0.3349 -0.3570 Baa -0.0029 -0.388 -0.138 -0.129 0.3509 0.9347 -0.0563 2 C(13) Bbb -0.0009 -0.119 -0.043 -0.040 0.3488 -0.0747 0.9342 Bcc 0.0038 0.507 0.181 0.169 0.8690 -0.3475 -0.3522 Baa -0.0019 -1.030 -0.367 -0.343 0.6024 0.7640 -0.2312 3 H(1) Bbb -0.0016 -0.854 -0.305 -0.285 0.2490 0.0953 0.9638 Bcc 0.0035 1.884 0.672 0.628 0.7584 -0.6381 -0.1328 Baa -0.0016 -0.851 -0.304 -0.284 0.2325 0.9391 -0.2529 4 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 0.1892 0.2114 0.9589 Bcc 0.0027 1.461 0.521 0.487 0.9540 -0.2708 -0.1285 Baa -0.0191 -2.564 -0.915 -0.855 0.0231 0.7095 -0.7043 5 C(13) Bbb -0.0146 -1.965 -0.701 -0.656 -0.1457 0.6994 0.6997 Bcc 0.0338 4.529 1.616 1.511 0.9891 0.0865 0.1195 Baa -0.0215 -2.885 -1.030 -0.962 0.3532 -0.1559 0.9225 6 C(13) Bbb -0.0166 -2.226 -0.794 -0.743 0.4797 0.8767 -0.0355 Bcc 0.0381 5.112 1.824 1.705 0.8032 -0.4551 -0.3844 Baa -0.0114 -6.060 -2.162 -2.021 0.8679 0.4688 -0.1640 7 H(1) Bbb -0.0076 -4.056 -1.447 -1.353 0.2630 -0.1537 0.9525 Bcc 0.0190 10.116 3.610 3.374 -0.4213 0.8698 0.2567 Baa -0.0085 -4.521 -1.613 -1.508 0.6645 0.7376 0.1200 8 H(1) Bbb -0.0057 -3.051 -1.089 -1.018 0.4639 -0.5330 0.7076 Bcc 0.0142 7.572 2.702 2.526 -0.5859 0.4145 0.6964 Baa -0.5253 -70.487 -25.151 -23.512 0.0663 0.9975 -0.0239 9 C(13) Bbb -0.5151 -69.116 -24.662 -23.055 0.9666 -0.0702 -0.2466 Bcc 1.0403 139.603 49.814 46.567 0.2476 0.0067 0.9688 Baa -0.0130 -1.739 -0.620 -0.580 -0.1070 -0.0783 0.9912 10 C(13) Bbb -0.0112 -1.507 -0.538 -0.503 -0.2840 0.9578 0.0450 Bcc 0.0242 3.246 1.158 1.083 0.9528 0.2767 0.1248 Baa -0.0104 -5.557 -1.983 -1.854 0.7025 -0.7013 0.1212 11 H(1) Bbb -0.0080 -4.273 -1.525 -1.425 0.0053 0.1755 0.9845 Bcc 0.0184 9.830 3.507 3.279 0.7117 0.6910 -0.1270 Baa -0.0075 -3.997 -1.426 -1.333 -0.3529 0.9183 0.1794 12 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 -0.2745 -0.2849 0.9184 Bcc 0.0132 7.029 2.508 2.345 0.8945 0.2749 0.3526 Baa -0.0101 -5.382 -1.920 -1.795 0.1883 0.7891 0.5847 13 H(1) Bbb -0.0081 -4.309 -1.538 -1.437 0.1559 -0.6118 0.7755 Bcc 0.0182 9.691 3.458 3.233 0.9697 -0.0549 -0.2382 Baa -0.0096 -1.282 -0.458 -0.428 0.3720 0.8750 -0.3099 14 C(13) Bbb -0.0025 -0.340 -0.121 -0.113 0.1770 0.2609 0.9490 Bcc 0.0121 1.622 0.579 0.541 0.9112 -0.4079 -0.0578 Baa -0.0039 -2.078 -0.742 -0.693 -0.3325 0.2812 0.9002 15 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 0.6515 0.7586 0.0036 Bcc 0.0074 3.956 1.412 1.320 0.6819 -0.5877 0.4355 Baa -0.0099 -5.299 -1.891 -1.768 0.3993 0.7847 -0.4741 16 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 -0.4441 0.6179 0.6488 Bcc 0.0166 8.872 3.166 2.959 0.8021 -0.0485 0.5952 Baa -0.0028 -1.499 -0.535 -0.500 0.2564 0.8954 -0.3640 17 H(1) Bbb -0.0020 -1.041 -0.372 -0.347 -0.3321 0.4353 0.8368 Bcc 0.0048 2.541 0.907 0.847 0.9078 -0.0936 0.4089 Baa -0.0074 0.532 0.190 0.177 -0.2433 0.9700 -0.0031 18 O(17) Bbb 0.0004 -0.030 -0.011 -0.010 0.1509 0.0410 0.9877 Bcc 0.0069 -0.502 -0.179 -0.167 0.9582 0.2398 -0.1563 Baa -0.0042 0.304 0.109 0.101 0.2632 -0.1899 0.9459 19 O(17) Bbb -0.0032 0.229 0.082 0.076 -0.5109 0.8042 0.3036 Bcc 0.0074 -0.533 -0.190 -0.178 0.8184 0.5631 -0.1146 Baa -0.0018 -0.971 -0.346 -0.324 0.1675 -0.5545 0.8151 20 H(1) Bbb -0.0016 -0.850 -0.303 -0.283 -0.4191 0.7083 0.5680 Bcc 0.0034 1.820 0.650 0.607 0.8923 0.4368 0.1138 Baa -0.3761 27.216 9.711 9.078 -0.1585 0.9847 0.0730 21 O(17) Bbb -0.3304 23.909 8.531 7.975 0.9642 0.1703 -0.2034 Bcc 0.7065 -51.125 -18.243 -17.053 0.2127 -0.0381 0.9764 Baa -0.0213 -11.360 -4.053 -3.789 -0.3887 0.8691 0.3058 22 H(1) Bbb -0.0141 -7.536 -2.689 -2.514 0.4285 -0.1233 0.8951 Bcc 0.0354 18.896 6.743 6.303 0.8156 0.4790 -0.3245 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000197978 0.000000703 0.003866898 2 6 -0.000868724 0.000285094 0.000480608 3 1 0.000173941 0.003886935 -0.000538909 4 1 -0.003647361 -0.000517212 -0.000594929 5 6 -0.000228511 0.005126626 -0.001191542 6 6 0.001719467 -0.000790921 0.000501160 7 1 0.000701195 0.003539092 -0.000335797 8 1 -0.000254115 0.000117361 0.004307239 9 6 0.000302059 0.006169670 -0.003965732 10 6 -0.000083978 -0.000445587 -0.000200256 11 1 0.000691312 0.003600154 -0.001425094 12 1 0.002698831 0.000210960 0.003757612 13 1 0.002725797 -0.002093160 -0.002132162 14 6 -0.000270334 -0.000347935 -0.000997432 15 1 0.000757878 0.003380147 -0.001823884 16 1 0.001984894 -0.001850569 -0.002350279 17 1 -0.003313607 -0.000398597 -0.001767639 18 8 0.013792854 -0.002776243 0.006896567 19 8 -0.018344190 0.001350166 0.003940161 20 1 0.002267961 -0.007947612 -0.008628496 21 8 0.009390166 -0.006604831 0.000353998 22 1 -0.009997559 -0.003894241 0.001847907 ------------------------------------------------------------------- Cartesian Forces: Max 0.018344190 RMS 0.004356145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017955431 RMS 0.003495643 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 0.00368 0.00369 0.00577 0.00721 Eigenvalues --- 0.00844 0.00854 0.01627 0.01950 0.03674 Eigenvalues --- 0.04015 0.05392 0.05493 0.05594 0.05643 Eigenvalues --- 0.05707 0.05755 0.07040 0.07171 0.07300 Eigenvalues --- 0.09912 0.13243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16767 Eigenvalues --- 0.21661 0.22022 0.23207 0.25000 0.27377 Eigenvalues --- 0.29412 0.29425 0.32022 0.32895 0.32942 Eigenvalues --- 0.33086 0.34087 0.34102 0.34104 0.34132 Eigenvalues --- 0.34169 0.34209 0.34233 0.34288 0.34371 Eigenvalues --- 0.36459 0.37692 0.49018 0.52271 0.52384 RFO step: Lambda=-3.56826094D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04400238 RMS(Int)= 0.00101533 Iteration 2 RMS(Cart)= 0.00094152 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06979 -0.00382 0.00000 -0.01106 -0.01106 2.05873 R2 2.07159 -0.00387 0.00000 -0.01124 -0.01124 2.06035 R3 2.06708 -0.00369 0.00000 -0.01062 -0.01062 2.05646 R4 2.89124 -0.00664 0.00000 -0.02231 -0.02231 2.86893 R5 2.93521 -0.00820 0.00000 -0.02957 -0.02957 2.90563 R6 2.89151 -0.00702 0.00000 -0.02357 -0.02357 2.86794 R7 2.76670 -0.00985 0.00000 -0.02676 -0.02676 2.73994 R8 2.07183 -0.00361 0.00000 -0.01048 -0.01048 2.06135 R9 2.09236 -0.00428 0.00000 -0.01286 -0.01286 2.07950 R10 2.84105 -0.00658 0.00000 -0.02032 -0.02032 2.82072 R11 2.82200 -0.00610 0.00000 -0.01824 -0.01824 2.80376 R12 2.60869 -0.01073 0.00000 -0.02174 -0.02174 2.58695 R13 2.07045 -0.00389 0.00000 -0.01127 -0.01127 2.05918 R14 2.09154 -0.00457 0.00000 -0.01371 -0.01371 2.07783 R15 2.07155 -0.00400 0.00000 -0.01160 -0.01160 2.05995 R16 2.07109 -0.00383 0.00000 -0.01111 -0.01111 2.05997 R17 2.06939 -0.00348 0.00000 -0.01005 -0.01005 2.05934 R18 2.06847 -0.00372 0.00000 -0.01074 -0.01074 2.05772 R19 2.74815 -0.01796 0.00000 -0.04719 -0.04719 2.70096 R20 1.84233 -0.01192 0.00000 -0.02260 -0.02260 1.81973 R21 1.84341 -0.01081 0.00000 -0.02055 -0.02055 1.82286 A1 1.89445 0.00064 0.00000 0.00367 0.00366 1.89811 A2 1.89330 0.00064 0.00000 0.00455 0.00455 1.89785 A3 1.93103 -0.00057 0.00000 -0.00330 -0.00331 1.92772 A4 1.88975 0.00059 0.00000 0.00322 0.00322 1.89296 A5 1.92397 -0.00073 0.00000 -0.00479 -0.00480 1.91917 A6 1.93029 -0.00051 0.00000 -0.00295 -0.00296 1.92733 A7 1.93243 0.00001 0.00000 -0.00013 -0.00014 1.93229 A8 1.95417 0.00043 0.00000 0.00122 0.00121 1.95538 A9 1.90639 -0.00001 0.00000 0.00319 0.00319 1.90957 A10 1.95778 -0.00069 0.00000 -0.00665 -0.00665 1.95113 A11 1.77514 0.00048 0.00000 0.00438 0.00438 1.77951 A12 1.92969 -0.00022 0.00000 -0.00157 -0.00156 1.92813 A13 1.86282 0.00087 0.00000 0.00331 0.00328 1.86610 A14 1.87239 0.00085 0.00000 0.00369 0.00367 1.87606 A15 2.03601 -0.00277 0.00000 -0.01411 -0.01413 2.02188 A16 1.85659 -0.00009 0.00000 0.00628 0.00626 1.86285 A17 1.89837 0.00056 0.00000 0.00016 0.00014 1.89852 A18 1.92870 0.00077 0.00000 0.00248 0.00247 1.93118 A19 2.11259 -0.00094 0.00000 -0.00183 -0.00186 2.11073 A20 2.04571 -0.00022 0.00000 0.00128 0.00125 2.04696 A21 1.96304 0.00123 0.00000 0.00780 0.00779 1.97083 A22 1.93996 -0.00052 0.00000 -0.00340 -0.00341 1.93655 A23 1.95613 -0.00085 0.00000 -0.00529 -0.00529 1.95084 A24 1.92936 -0.00051 0.00000 -0.00283 -0.00283 1.92653 A25 1.87720 0.00063 0.00000 0.00328 0.00327 1.88047 A26 1.89232 0.00057 0.00000 0.00359 0.00359 1.89590 A27 1.86584 0.00080 0.00000 0.00538 0.00537 1.87121 A28 1.91715 -0.00080 0.00000 -0.00456 -0.00457 1.91258 A29 1.93776 -0.00102 0.00000 -0.00677 -0.00679 1.93097 A30 1.93479 -0.00048 0.00000 -0.00273 -0.00274 1.93206 A31 1.88117 0.00087 0.00000 0.00489 0.00487 1.88604 A32 1.88031 0.00079 0.00000 0.00591 0.00591 1.88621 A33 1.91099 0.00074 0.00000 0.00388 0.00386 1.91485 A34 1.92947 -0.00336 0.00000 -0.01326 -0.01326 1.91621 A35 1.76212 -0.00097 0.00000 -0.00594 -0.00594 1.75618 A36 1.89074 -0.00234 0.00000 -0.01428 -0.01428 1.87646 D1 0.94315 0.00036 0.00000 0.00665 0.00666 0.94981 D2 -3.14109 -0.00022 0.00000 -0.00129 -0.00129 3.14080 D3 -0.99775 -0.00022 0.00000 -0.00022 -0.00021 -0.99796 D4 -1.15247 0.00039 0.00000 0.00731 0.00731 -1.14516 D5 1.04648 -0.00018 0.00000 -0.00064 -0.00064 1.04584 D6 -3.09336 -0.00018 0.00000 0.00044 0.00044 -3.09292 D7 3.04144 0.00045 0.00000 0.00826 0.00826 3.04970 D8 -1.04280 -0.00012 0.00000 0.00032 0.00031 -1.04249 D9 1.10054 -0.00012 0.00000 0.00139 0.00139 1.10194 D10 1.03105 0.00013 0.00000 -0.02964 -0.02963 1.00142 D11 -0.95324 -0.00058 0.00000 -0.04011 -0.04011 -0.99336 D12 -3.12648 -0.00031 0.00000 -0.03624 -0.03624 3.12047 D13 -1.16587 0.00008 0.00000 -0.02608 -0.02609 -1.19195 D14 3.13302 -0.00063 0.00000 -0.03656 -0.03657 3.09645 D15 0.95979 -0.00036 0.00000 -0.03269 -0.03269 0.92709 D16 3.05519 0.00037 0.00000 -0.02375 -0.02374 3.03145 D17 1.07089 -0.00033 0.00000 -0.03422 -0.03422 1.03667 D18 -1.10234 -0.00006 0.00000 -0.03035 -0.03035 -1.13269 D19 -1.10636 0.00003 0.00000 0.00208 0.00208 -1.10429 D20 3.09785 0.00010 0.00000 0.00318 0.00318 3.10103 D21 0.96967 0.00020 0.00000 0.00479 0.00479 0.97446 D22 1.07867 -0.00015 0.00000 -0.00234 -0.00233 1.07633 D23 -1.00030 -0.00009 0.00000 -0.00123 -0.00123 -1.00153 D24 -3.12848 0.00001 0.00000 0.00038 0.00038 -3.12810 D25 3.04675 -0.00010 0.00000 -0.00175 -0.00174 3.04501 D26 0.96778 -0.00003 0.00000 -0.00064 -0.00064 0.96715 D27 -1.16040 0.00007 0.00000 0.00097 0.00097 -1.15942 D28 -1.09747 -0.00011 0.00000 -0.00513 -0.00512 -1.10259 D29 -3.14059 -0.00036 0.00000 -0.00847 -0.00848 3.13412 D30 1.06042 0.00028 0.00000 -0.00247 -0.00247 1.05795 D31 -2.65466 0.00019 0.00000 -0.00047 -0.00049 -2.65514 D32 1.11163 -0.00037 0.00000 -0.01575 -0.01575 1.09587 D33 -0.54776 -0.00014 0.00000 -0.00577 -0.00577 -0.55353 D34 -3.06466 -0.00070 0.00000 -0.02106 -0.02104 -3.08570 D35 1.48421 0.00051 0.00000 0.00331 0.00329 1.48751 D36 -1.03269 -0.00004 0.00000 -0.01198 -0.01197 -1.04466 D37 0.83067 -0.00011 0.00000 -0.00766 -0.00766 0.82301 D38 -1.27061 0.00002 0.00000 -0.00586 -0.00587 -1.27647 D39 2.93300 -0.00009 0.00000 -0.00728 -0.00728 2.92571 D40 -2.90878 -0.00001 0.00000 0.00503 0.00504 -2.90374 D41 1.27313 0.00013 0.00000 0.00683 0.00683 1.27997 D42 -0.80645 0.00002 0.00000 0.00541 0.00542 -0.80104 D43 -0.44894 -0.00014 0.00000 0.00372 0.00374 -0.44520 D44 -3.01740 0.00006 0.00000 -0.00717 -0.00719 -3.02459 D45 -1.86732 0.00112 0.00000 0.11945 0.11945 -1.74787 Item Value Threshold Converged? Maximum Force 0.017955 0.000450 NO RMS Force 0.003496 0.000300 NO Maximum Displacement 0.215778 0.001800 NO RMS Displacement 0.044019 0.001200 NO Predicted change in Energy=-1.846490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.726400 -1.322093 -1.775693 2 6 0 1.793592 -1.413983 -0.692226 3 1 0 1.591005 -2.448787 -0.414963 4 1 0 2.807024 -1.166377 -0.382554 5 6 0 0.793409 -0.491635 -0.018611 6 6 0 -0.626526 -0.748449 -0.549671 7 1 0 -0.847427 -1.801287 -0.369058 8 1 0 -0.600872 -0.612854 -1.641407 9 6 0 -1.708550 0.080693 0.058431 10 6 0 -3.102650 -0.421318 0.134563 11 1 0 -3.129034 -1.442259 0.514524 12 1 0 -3.591896 -0.417502 -0.850126 13 1 0 -3.698363 0.210821 0.793194 14 6 0 0.855742 -0.591879 1.494440 15 1 0 0.578347 -1.599114 1.805611 16 1 0 0.158686 0.107969 1.954761 17 1 0 1.864994 -0.393780 1.852031 18 8 0 1.032050 0.872923 -0.446718 19 8 0 2.330449 1.293279 -0.022070 20 1 0 2.103521 1.808593 0.759110 21 8 0 -1.639042 1.435531 -0.124931 22 1 0 -0.712523 1.661754 -0.269387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089431 0.000000 3 H 1.771823 1.090291 0.000000 4 H 1.769980 1.088232 1.767577 0.000000 5 C 2.155799 1.518172 2.150278 2.154617 0.000000 6 C 2.714491 2.514006 2.797630 3.462926 1.537594 7 H 2.972008 2.688758 2.523353 3.709218 2.128460 8 H 2.436647 2.697445 3.111131 3.674895 2.142938 9 C 4.138925 3.881048 4.184427 4.705322 2.567741 10 C 5.270693 5.063808 5.142276 5.978860 3.899703 11 H 5.369802 5.068460 4.914856 6.009795 4.071054 12 H 5.473504 5.479178 5.583722 6.459537 4.464059 13 H 6.194922 5.916758 6.042397 6.752712 4.618278 14 C 3.461940 2.517325 2.763067 2.767789 1.517648 15 H 3.771008 2.783932 2.584254 3.153146 2.144888 16 H 4.291747 3.463494 3.768837 3.755089 2.157915 17 H 3.747180 2.742108 3.072033 2.545133 2.158048 18 O 2.658269 2.422841 3.368559 2.704328 1.449912 19 O 3.206281 2.840174 3.834606 2.531201 2.355509 20 H 4.045818 3.547877 4.445943 3.263244 2.759039 21 O 4.653570 4.497169 5.060163 5.157887 3.105172 22 H 4.137711 3.989932 4.714231 4.516452 2.639660 6 7 8 9 10 6 C 0.000000 7 H 1.090819 0.000000 8 H 1.100424 1.758418 0.000000 9 C 1.492662 2.113322 2.144157 0.000000 10 C 2.589669 2.691464 3.074029 1.483687 0.000000 11 H 2.806498 2.472924 3.424552 2.131943 1.089672 12 H 2.998870 3.111013 3.100083 2.149574 1.099541 13 H 3.487072 3.677940 4.024944 2.125128 1.090077 14 C 2.529827 2.799299 3.457702 3.014974 4.188941 15 H 2.778976 2.608235 3.774282 3.332310 4.210623 16 H 2.760832 3.171380 3.745523 2.661462 3.772211 17 H 3.478741 3.777769 4.281659 4.026455 5.256229 18 O 2.321706 3.269535 2.510229 2.897186 4.371349 19 O 3.631903 4.449228 3.853341 4.217862 5.699381 20 H 3.962894 4.797092 4.351969 4.243639 5.697963 21 O 2.444455 3.341144 2.751977 1.368955 2.378523 22 H 2.427969 3.467101 2.658712 1.897179 3.196104 11 12 13 14 15 11 H 0.000000 12 H 1.768230 0.000000 13 H 1.770442 1.762562 0.000000 14 C 4.190683 5.030794 4.677173 0.000000 15 H 3.928891 5.083314 4.753010 1.090091 0.000000 16 H 3.909807 4.712789 4.029472 1.089756 1.764226 17 H 5.275277 6.089324 5.695403 1.088900 1.763646 18 O 4.857846 4.817553 4.934832 2.438200 3.374877 19 O 6.130013 6.219858 6.179235 2.833441 3.843985 20 H 6.165022 6.323205 6.017965 2.803556 3.877343 21 O 3.303127 2.788060 2.565866 3.599542 4.225267 22 H 4.011102 3.598800 3.485618 3.263342 4.074951 16 17 18 19 20 16 H 0.000000 17 H 1.781514 0.000000 18 O 2.667400 2.753648 0.000000 19 O 3.166920 2.564191 1.429288 0.000000 20 H 2.846768 2.470186 1.864819 0.962958 0.000000 21 O 3.052764 4.419619 2.748601 3.973371 3.863611 22 H 2.849577 3.920360 1.922820 3.075161 3.001578 21 22 21 O 0.000000 22 H 0.964616 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 1 0 1.737898 -1.357852 -1.731922 2 6 0 1.795319 -1.429181 -0.646346 3 1 0 1.587845 -2.458053 -0.351199 4 1 0 2.806566 -1.177938 -0.332491 5 6 0 0.791427 -0.491939 0.000666 6 6 0 -0.624377 -0.755721 -0.537955 7 1 0 -0.849355 -1.804429 -0.339253 8 1 0 -0.588780 -0.641057 -1.631809 9 6 0 -1.709750 0.087262 0.044612 10 6 0 -3.105653 -0.410134 0.117956 11 1 0 -3.137804 -1.423571 0.517076 12 1 0 -3.586192 -0.424046 -0.870922 13 1 0 -3.705648 0.235777 0.759106 14 6 0 0.840184 -0.563405 1.515846 15 1 0 0.557672 -1.563902 1.843706 16 1 0 0.140759 0.146637 1.956540 17 1 0 1.846712 -0.360736 1.878518 18 8 0 1.037065 0.863666 -0.451265 19 8 0 2.332663 1.289197 -0.023230 20 1 0 2.100081 1.819834 0.745937 21 8 0 -1.635419 1.438195 -0.163941 22 1 0 -0.707129 1.659579 -0.304473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5982977 1.0612707 0.9143294 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 509.2622967163 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 = 509.2481389658 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010018 0.002526 0.001042 Ang= 1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.036395846 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000043234 -0.000096874 -0.000024051 2 6 0.000664997 -0.000655376 0.000082755 3 1 0.000097396 0.000052709 -0.000115558 4 1 0.000061982 -0.000302718 -0.000225926 5 6 -0.001611454 0.001744719 -0.002529318 6 6 -0.000029761 -0.001686621 0.000799204 7 1 -0.000249727 0.000140664 -0.000354315 8 1 -0.000113100 -0.000023904 -0.000169922 9 6 -0.001864023 0.001873232 -0.000990605 10 6 -0.000123427 -0.000424138 0.000393992 11 1 -0.000118041 0.000016672 -0.000062742 12 1 -0.000142692 -0.000054381 -0.000048240 13 1 -0.000172744 -0.000076537 0.000002051 14 6 0.000167669 -0.000310266 0.001066028 15 1 0.000054483 0.000341018 0.000223334 16 1 -0.000027958 -0.000147591 0.000308210 17 1 0.000006922 -0.000543463 0.000449417 18 8 0.006540359 -0.001559464 0.001424174 19 8 -0.006428147 0.001563278 -0.000599127 20 1 0.002566424 0.000564504 0.000025142 21 8 0.001157155 -0.001737988 0.000880627 22 1 -0.000479547 0.001322525 -0.000535131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006540359 RMS 0.001419247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006631028 RMS 0.001026414 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= -1.68D-03 DEPred=-1.85D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6075D-01 Trust test= 9.09D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00368 0.00369 0.00605 0.00725 Eigenvalues --- 0.00844 0.00854 0.01586 0.01952 0.03761 Eigenvalues --- 0.04023 0.05435 0.05550 0.05625 0.05689 Eigenvalues --- 0.05743 0.05753 0.07021 0.07222 0.07336 Eigenvalues --- 0.09775 0.13157 0.15601 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16463 0.16738 Eigenvalues --- 0.21778 0.22197 0.23089 0.24185 0.27904 Eigenvalues --- 0.29404 0.30327 0.32138 0.32913 0.32986 Eigenvalues --- 0.33371 0.34088 0.34100 0.34116 0.34148 Eigenvalues --- 0.34189 0.34223 0.34272 0.34352 0.35198 Eigenvalues --- 0.35708 0.38396 0.48858 0.52199 0.52324 RFO step: Lambda=-4.99190742D-04 EMin= 2.32529986D-03 Quartic linear search produced a step of -0.07025. Iteration 1 RMS(Cart)= 0.02620849 RMS(Int)= 0.00034815 Iteration 2 RMS(Cart)= 0.00043116 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00001 0.00078 -0.00231 -0.00153 2.05719 R2 2.06035 -0.00010 0.00079 -0.00265 -0.00186 2.05849 R3 2.05646 -0.00008 0.00075 -0.00246 -0.00171 2.05475 R4 2.86893 0.00131 0.00157 -0.00062 0.00095 2.86988 R5 2.90563 0.00211 0.00208 0.00087 0.00295 2.90858 R6 2.86794 0.00209 0.00166 0.00159 0.00325 2.87119 R7 2.73994 0.00073 0.00188 -0.00382 -0.00194 2.73800 R8 2.06135 -0.00014 0.00074 -0.00261 -0.00188 2.05947 R9 2.07950 0.00016 0.00090 -0.00227 -0.00137 2.07813 R10 2.82072 0.00163 0.00143 0.00040 0.00183 2.82255 R11 2.80376 0.00072 0.00128 -0.00185 -0.00056 2.80320 R12 2.58695 -0.00042 0.00153 -0.00540 -0.00387 2.58308 R13 2.05918 -0.00003 0.00079 -0.00248 -0.00169 2.05749 R14 2.07783 0.00011 0.00096 -0.00261 -0.00165 2.07618 R15 2.05995 0.00005 0.00081 -0.00232 -0.00151 2.05844 R16 2.05997 -0.00027 0.00078 -0.00308 -0.00230 2.05768 R17 2.05934 0.00005 0.00071 -0.00199 -0.00128 2.05806 R18 2.05772 0.00006 0.00075 -0.00213 -0.00137 2.05635 R19 2.70096 -0.00305 0.00332 -0.01752 -0.01420 2.68676 R20 1.81973 -0.00028 0.00159 -0.00528 -0.00369 1.81603 R21 1.82286 -0.00007 0.00144 -0.00447 -0.00303 1.81983 A1 1.89811 -0.00013 -0.00026 -0.00066 -0.00092 1.89719 A2 1.89785 -0.00023 -0.00032 0.00002 -0.00030 1.89754 A3 1.92772 0.00002 0.00023 -0.00076 -0.00053 1.92720 A4 1.89296 -0.00026 -0.00023 -0.00048 -0.00071 1.89226 A5 1.91917 0.00006 0.00034 -0.00089 -0.00055 1.91862 A6 1.92733 0.00052 0.00021 0.00274 0.00294 1.93028 A7 1.93229 -0.00021 0.00001 -0.00390 -0.00392 1.92838 A8 1.95538 -0.00009 -0.00008 -0.00366 -0.00376 1.95161 A9 1.90957 -0.00010 -0.00022 0.00140 0.00119 1.91076 A10 1.95113 -0.00015 0.00047 -0.00382 -0.00338 1.94775 A11 1.77951 0.00043 -0.00031 0.00751 0.00721 1.78672 A12 1.92813 0.00017 0.00011 0.00361 0.00373 1.93185 A13 1.86610 -0.00035 -0.00023 0.00005 -0.00017 1.86593 A14 1.87606 -0.00039 -0.00026 0.00075 0.00049 1.87656 A15 2.02188 0.00184 0.00099 0.00576 0.00675 2.02863 A16 1.86285 0.00009 -0.00044 -0.00207 -0.00251 1.86034 A17 1.89852 -0.00067 -0.00001 -0.00342 -0.00344 1.89508 A18 1.93118 -0.00062 -0.00017 -0.00158 -0.00177 1.92941 A19 2.11073 -0.00063 0.00013 -0.00080 -0.00071 2.11002 A20 2.04696 0.00081 -0.00009 0.00603 0.00592 2.05288 A21 1.97083 -0.00009 -0.00055 0.00360 0.00302 1.97384 A22 1.93655 0.00010 0.00024 -0.00021 0.00003 1.93658 A23 1.95084 0.00009 0.00037 -0.00066 -0.00029 1.95055 A24 1.92653 0.00022 0.00020 0.00080 0.00100 1.92754 A25 1.88047 -0.00015 -0.00023 -0.00039 -0.00062 1.87985 A26 1.89590 -0.00014 -0.00025 0.00009 -0.00016 1.89575 A27 1.87121 -0.00015 -0.00038 0.00038 0.00000 1.87122 A28 1.91258 0.00018 0.00032 -0.00097 -0.00065 1.91194 A29 1.93097 0.00033 0.00048 0.00103 0.00150 1.93247 A30 1.93206 0.00061 0.00019 0.00342 0.00361 1.93567 A31 1.88604 -0.00036 -0.00034 -0.00197 -0.00231 1.88372 A32 1.88621 -0.00053 -0.00041 -0.00294 -0.00335 1.88286 A33 1.91485 -0.00027 -0.00027 0.00120 0.00092 1.91577 A34 1.91621 0.00663 0.00093 0.02178 0.02271 1.93892 A35 1.75618 0.00473 0.00042 0.02613 0.02655 1.78273 A36 1.87646 0.00263 0.00100 0.01219 0.01319 1.88966 D1 0.94981 0.00020 -0.00047 0.00594 0.00547 0.95528 D2 3.14080 -0.00023 0.00009 -0.00483 -0.00473 3.13607 D3 -0.99796 -0.00014 0.00001 -0.00171 -0.00170 -0.99966 D4 -1.14516 0.00031 -0.00051 0.00782 0.00730 -1.13785 D5 1.04584 -0.00012 0.00004 -0.00295 -0.00290 1.04293 D6 -3.09292 -0.00004 -0.00003 0.00016 0.00013 -3.09279 D7 3.04970 0.00026 -0.00058 0.00725 0.00667 3.05637 D8 -1.04249 -0.00017 -0.00002 -0.00352 -0.00353 -1.04603 D9 1.10194 -0.00008 -0.00010 -0.00040 -0.00050 1.10143 D10 1.00142 -0.00028 0.00208 -0.02794 -0.02586 0.97556 D11 -0.99336 -0.00002 0.00282 -0.02595 -0.02312 -1.01648 D12 3.12047 -0.00020 0.00255 -0.02856 -0.02601 3.09446 D13 -1.19195 0.00012 0.00183 -0.01729 -0.01547 -1.20742 D14 3.09645 0.00037 0.00257 -0.01529 -0.01272 3.08373 D15 0.92709 0.00019 0.00230 -0.01791 -0.01562 0.91148 D16 3.03145 -0.00025 0.00167 -0.02403 -0.02237 3.00908 D17 1.03667 0.00000 0.00240 -0.02203 -0.01963 1.01705 D18 -1.13269 -0.00018 0.00213 -0.02465 -0.02252 -1.15521 D19 -1.10429 0.00005 -0.00015 -0.01637 -0.01652 -1.12081 D20 3.10103 0.00018 -0.00022 -0.01396 -0.01419 3.08685 D21 0.97446 -0.00011 -0.00034 -0.01850 -0.01884 0.95562 D22 1.07633 -0.00042 0.00016 -0.02731 -0.02714 1.04919 D23 -1.00153 -0.00028 0.00009 -0.02490 -0.02480 -1.02634 D24 -3.12810 -0.00058 -0.00003 -0.02944 -0.02946 3.12562 D25 3.04501 0.00012 0.00012 -0.01820 -0.01808 3.02693 D26 0.96715 0.00025 0.00004 -0.01579 -0.01574 0.95140 D27 -1.15942 -0.00005 -0.00007 -0.02033 -0.02040 -1.17982 D28 -1.10259 -0.00004 0.00036 -0.00599 -0.00562 -1.10822 D29 3.13412 0.00002 0.00060 -0.00592 -0.00532 3.12880 D30 1.05795 -0.00011 0.00017 -0.00721 -0.00705 1.05091 D31 -2.65514 0.00025 0.00003 0.02553 0.02557 -2.62958 D32 1.09587 0.00011 0.00111 0.00855 0.00965 1.10552 D33 -0.55353 0.00053 0.00041 0.02690 0.02730 -0.52623 D34 -3.08570 0.00039 0.00148 0.00992 0.01138 -3.07432 D35 1.48751 -0.00011 -0.00023 0.02144 0.02122 1.50873 D36 -1.04466 -0.00025 0.00084 0.00446 0.00530 -1.03936 D37 0.82301 -0.00026 0.00054 -0.01039 -0.00985 0.81316 D38 -1.27647 -0.00020 0.00041 -0.00930 -0.00888 -1.28535 D39 2.92571 -0.00022 0.00051 -0.00988 -0.00936 2.91635 D40 -2.90374 0.00018 -0.00035 0.00678 0.00642 -2.89732 D41 1.27997 0.00023 -0.00048 0.00787 0.00738 1.28735 D42 -0.80104 0.00021 -0.00038 0.00729 0.00690 -0.79413 D43 -0.44520 0.00032 -0.00026 0.02350 0.02326 -0.42194 D44 -3.02459 0.00041 0.00051 0.00944 0.00992 -3.01467 D45 -1.74787 -0.00043 -0.00839 -0.02846 -0.03685 -1.78473 Item Value Threshold Converged? Maximum Force 0.006631 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.091205 0.001800 NO RMS Displacement 0.026234 0.001200 NO Predicted change in Energy=-2.621450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.731040 -1.336482 -1.767789 2 6 0 1.789153 -1.426705 -0.684472 3 1 0 1.566849 -2.456446 -0.407334 4 1 0 2.804206 -1.197551 -0.369135 5 6 0 0.798362 -0.486537 -0.020555 6 6 0 -0.622075 -0.732371 -0.559922 7 1 0 -0.844635 -1.786838 -0.397792 8 1 0 -0.593434 -0.581336 -1.648825 9 6 0 -1.711858 0.083916 0.054065 10 6 0 -3.097801 -0.437736 0.140570 11 1 0 -3.106324 -1.460683 0.513323 12 1 0 -3.595951 -0.434733 -0.838670 13 1 0 -3.696056 0.180766 0.808459 14 6 0 0.847459 -0.592363 1.494327 15 1 0 0.534017 -1.589275 1.800216 16 1 0 0.170875 0.127304 1.953029 17 1 0 1.859055 -0.432651 1.862141 18 8 0 1.061593 0.872768 -0.447483 19 8 0 2.348370 1.302540 -0.022113 20 1 0 2.136698 1.856857 0.733834 21 8 0 -1.658683 1.439620 -0.112277 22 1 0 -0.742525 1.688183 -0.274342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088620 0.000000 3 H 1.769778 1.089307 0.000000 4 H 1.768395 1.087328 1.765595 0.000000 5 C 2.155254 1.518673 2.149584 2.156492 0.000000 6 C 2.713124 2.512296 2.790538 3.462975 1.539153 7 H 2.951918 2.673709 2.502743 3.696231 2.128975 8 H 2.446953 2.705799 3.118359 3.682565 2.144142 9 C 4.146110 3.883876 4.173278 4.713395 2.575304 10 C 5.269467 5.053817 5.112176 5.972504 3.899799 11 H 5.349672 5.039996 4.865974 5.981834 4.059626 12 H 5.482085 5.477877 5.561284 6.462536 4.470122 13 H 6.196166 5.907650 6.010924 6.748326 4.618696 14 C 3.460611 2.515965 2.758377 2.769044 1.519368 15 H 3.771927 2.788453 2.586891 3.164379 2.145022 16 H 4.292001 3.462684 3.767734 3.752615 2.159995 17 H 3.742952 2.734642 3.054774 2.541058 2.161601 18 O 2.659351 2.423444 3.367574 2.707223 1.448885 19 O 3.223804 2.863603 3.858645 2.564891 2.367133 20 H 4.076774 3.593628 4.497952 3.315346 2.802096 21 O 4.683768 4.520044 5.066600 5.190185 3.123389 22 H 4.183002 4.034864 4.746456 4.573374 2.677339 6 7 8 9 10 6 C 0.000000 7 H 1.089826 0.000000 8 H 1.099701 1.755398 0.000000 9 C 1.493631 2.110918 2.143191 0.000000 10 C 2.589733 2.680795 3.081300 1.483389 0.000000 11 H 2.802461 2.460029 3.429687 2.131019 1.088778 12 H 3.001705 3.097144 3.113351 2.148437 1.098669 13 H 3.486495 3.668393 4.030548 2.124979 1.089280 14 C 2.529638 2.805364 3.457701 3.013604 4.173924 15 H 2.764252 2.602106 3.766029 3.300389 4.155787 16 H 2.771775 3.197118 3.749626 2.674440 3.780016 17 H 3.480263 3.775058 4.285288 4.035765 5.247309 18 O 2.328917 3.272565 2.509333 2.926750 4.400430 19 O 3.640555 4.458775 3.853490 4.239846 5.719772 20 H 3.998592 4.842049 4.367547 4.291478 5.746051 21 O 2.447956 3.339794 2.753179 1.366905 2.378961 22 H 2.440317 3.478712 2.657470 1.902927 3.199845 11 12 13 14 15 11 H 0.000000 12 H 1.766407 0.000000 13 H 1.768967 1.761220 0.000000 14 C 4.165182 5.021117 4.659578 0.000000 15 H 3.863252 5.035209 4.691497 1.088875 0.000000 16 H 3.915928 4.722124 4.033120 1.089079 1.761212 17 H 5.247013 6.086993 5.687336 1.088174 1.759926 18 O 4.872338 4.853381 4.969053 2.441944 3.375226 19 O 6.138059 6.246586 6.203492 2.853591 3.869800 20 H 6.208380 6.370826 6.069256 2.870395 3.947352 21 O 3.301332 2.791748 2.565805 3.604286 4.199972 22 H 4.015386 3.601012 3.488282 3.295016 4.083514 16 17 18 19 20 16 H 0.000000 17 H 1.780944 0.000000 18 O 2.666750 2.770276 0.000000 19 O 3.166046 2.607820 1.421772 0.000000 20 H 2.888296 2.567491 1.876111 0.961004 0.000000 21 O 3.055314 4.447269 2.798855 4.010410 3.910870 22 H 2.869116 3.978783 1.987391 3.125055 3.055290 21 22 21 O 0.000000 22 H 0.963013 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 1 0 1.737814 -1.379964 -1.721193 2 6 0 1.784005 -1.449463 -0.635777 3 1 0 1.552524 -2.472295 -0.341123 4 1 0 2.797074 -1.220218 -0.314186 5 6 0 0.792061 -0.490744 -0.000740 6 6 0 -0.624113 -0.738628 -0.550284 7 1 0 -0.854795 -1.788414 -0.370134 8 1 0 -0.583127 -0.608948 -1.641543 9 6 0 -1.715275 0.095851 0.036184 10 6 0 -3.105208 -0.415837 0.118066 11 1 0 -3.123886 -1.431281 0.510449 12 1 0 -3.593029 -0.428922 -0.866278 13 1 0 -3.706652 0.219044 0.767469 14 6 0 0.824612 -0.567405 1.516343 15 1 0 0.501899 -1.556320 1.838139 16 1 0 0.147659 0.165017 1.953819 17 1 0 1.833250 -0.406548 1.891706 18 8 0 1.068049 0.858432 -0.451096 19 8 0 2.352891 1.288789 -0.020501 20 1 0 2.136687 1.858928 0.722282 21 8 0 -1.652083 1.447729 -0.155808 22 1 0 -0.732775 1.687687 -0.312928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5830560 1.0553239 0.9078858 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 508.2647732408 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 = 508.2506360276 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: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000334 0.000912 0.001813 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 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) = -462.036546225 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049113 -0.000024607 -0.000631596 2 6 0.000192642 -0.000202020 -0.000062530 3 1 0.000060539 -0.000584467 0.000103964 4 1 0.000639156 0.000151696 0.000087436 5 6 0.000470846 0.000896084 0.000075685 6 6 -0.000100203 0.000447711 0.000549929 7 1 -0.000030434 -0.000386965 -0.000060765 8 1 0.000156627 0.000103341 -0.000704715 9 6 0.000054799 -0.000172507 -0.000145456 10 6 0.000211087 0.000126604 0.000109185 11 1 -0.000039578 -0.000474379 0.000172781 12 1 -0.000518324 -0.000043775 -0.000554145 13 1 -0.000461371 0.000260481 0.000339808 14 6 0.000224603 0.000137748 0.000169518 15 1 -0.000293086 -0.000527324 0.000282196 16 1 -0.000167065 0.000271627 0.000371539 17 1 0.000554460 0.000251068 0.000223916 18 8 -0.001082920 0.000985454 0.000041988 19 8 -0.000108888 -0.002043118 -0.001604533 20 1 -0.000818957 0.000529185 0.001425458 21 8 0.000186993 0.000070524 0.000203417 22 1 0.000819960 0.000227638 -0.000393080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043118 RMS 0.000535360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976715 RMS 0.000590060 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-04 DEPred=-2.62D-04 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6378D-01 Trust test= 5.74D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00361 0.00371 0.00616 0.00755 Eigenvalues --- 0.00847 0.00854 0.01508 0.01902 0.03715 Eigenvalues --- 0.04293 0.05423 0.05521 0.05615 0.05687 Eigenvalues --- 0.05751 0.05849 0.06961 0.07224 0.07328 Eigenvalues --- 0.09859 0.13199 0.14635 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.16142 0.16977 Eigenvalues --- 0.21777 0.22257 0.23458 0.26607 0.28286 Eigenvalues --- 0.29390 0.30385 0.31959 0.32914 0.32986 Eigenvalues --- 0.33337 0.34094 0.34100 0.34115 0.34148 Eigenvalues --- 0.34190 0.34224 0.34271 0.34349 0.35398 Eigenvalues --- 0.36438 0.40507 0.48874 0.52311 0.53626 RFO step: Lambda=-1.67553423D-04 EMin= 2.60906709D-03 Quartic linear search produced a step of -0.29363. Iteration 1 RMS(Cart)= 0.04041187 RMS(Int)= 0.00080609 Iteration 2 RMS(Cart)= 0.00105992 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 0.00062 0.00045 0.00002 0.00047 2.05767 R2 2.05849 0.00057 0.00055 -0.00030 0.00025 2.05874 R3 2.05475 0.00065 0.00050 -0.00002 0.00048 2.05523 R4 2.86988 0.00124 -0.00028 0.00295 0.00267 2.87255 R5 2.90858 -0.00012 -0.00087 0.00086 0.00000 2.90858 R6 2.87119 0.00105 -0.00095 0.00390 0.00295 2.87414 R7 2.73800 -0.00082 0.00057 -0.00338 -0.00281 2.73518 R8 2.05947 0.00037 0.00055 -0.00068 -0.00013 2.05934 R9 2.07813 0.00072 0.00040 0.00033 0.00073 2.07886 R10 2.82255 -0.00030 -0.00054 0.00004 -0.00050 2.82206 R11 2.80320 0.00080 0.00017 0.00087 0.00104 2.80424 R12 2.58308 0.00036 0.00114 -0.00244 -0.00130 2.58177 R13 2.05749 0.00050 0.00050 -0.00032 0.00018 2.05767 R14 2.07618 0.00073 0.00048 0.00015 0.00064 2.07682 R15 2.05844 0.00061 0.00044 0.00000 0.00045 2.05889 R16 2.05768 0.00065 0.00068 -0.00041 0.00027 2.05794 R17 2.05806 0.00044 0.00038 -0.00016 0.00021 2.05827 R18 2.05635 0.00063 0.00040 0.00014 0.00054 2.05689 R19 2.68676 -0.00135 0.00417 -0.01245 -0.00828 2.67848 R20 1.81603 0.00161 0.00108 -0.00076 0.00033 1.81636 R21 1.81983 0.00091 0.00089 -0.00120 -0.00031 1.81952 A1 1.89719 -0.00013 0.00027 -0.00076 -0.00049 1.89671 A2 1.89754 -0.00011 0.00009 -0.00088 -0.00079 1.89675 A3 1.92720 0.00011 0.00015 0.00003 0.00019 1.92739 A4 1.89226 -0.00011 0.00021 -0.00081 -0.00060 1.89166 A5 1.91862 0.00023 0.00016 0.00069 0.00086 1.91948 A6 1.93028 0.00001 -0.00086 0.00165 0.00078 1.93106 A7 1.92838 0.00022 0.00115 0.00013 0.00129 1.92967 A8 1.95161 -0.00041 0.00111 -0.00159 -0.00048 1.95113 A9 1.91076 0.00049 -0.00035 0.00242 0.00207 1.91283 A10 1.94775 0.00058 0.00099 0.00084 0.00184 1.94959 A11 1.78672 -0.00078 -0.00212 -0.00161 -0.00372 1.78300 A12 1.93185 -0.00011 -0.00110 -0.00010 -0.00119 1.93066 A13 1.86593 0.00054 0.00005 0.00419 0.00424 1.87017 A14 1.87656 0.00020 -0.00014 -0.00237 -0.00253 1.87403 A15 2.02863 -0.00144 -0.00198 -0.00095 -0.00294 2.02568 A16 1.86034 -0.00019 0.00074 -0.00077 -0.00002 1.86031 A17 1.89508 0.00071 0.00101 0.00363 0.00464 1.89972 A18 1.92941 0.00028 0.00052 -0.00350 -0.00300 1.92641 A19 2.11002 0.00098 0.00021 0.00268 0.00290 2.11292 A20 2.05288 -0.00154 -0.00174 -0.00071 -0.00245 2.05043 A21 1.97384 0.00063 -0.00089 0.00443 0.00355 1.97740 A22 1.93658 -0.00004 -0.00001 -0.00028 -0.00028 1.93629 A23 1.95055 0.00027 0.00009 0.00093 0.00101 1.95156 A24 1.92754 0.00016 -0.00029 0.00122 0.00093 1.92847 A25 1.87985 -0.00012 0.00018 -0.00076 -0.00058 1.87928 A26 1.89575 -0.00010 0.00005 -0.00056 -0.00051 1.89523 A27 1.87122 -0.00020 0.00000 -0.00065 -0.00065 1.87057 A28 1.91194 0.00013 0.00019 0.00031 0.00050 1.91243 A29 1.93247 0.00024 -0.00044 0.00161 0.00117 1.93364 A30 1.93567 -0.00007 -0.00106 0.00181 0.00075 1.93642 A31 1.88372 -0.00017 0.00068 -0.00194 -0.00127 1.88246 A32 1.88286 0.00003 0.00098 -0.00142 -0.00044 1.88242 A33 1.91577 -0.00017 -0.00027 -0.00054 -0.00081 1.91496 A34 1.93892 -0.00298 -0.00667 0.00579 -0.00088 1.93803 A35 1.78273 -0.00091 -0.00780 0.01255 0.00475 1.78749 A36 1.88966 0.00004 -0.00387 0.00808 0.00421 1.89387 D1 0.95528 -0.00038 -0.00161 -0.00598 -0.00759 0.94769 D2 3.13607 0.00024 0.00139 -0.00596 -0.00458 3.13149 D3 -0.99966 0.00016 0.00050 -0.00546 -0.00496 -1.00462 D4 -1.13785 -0.00044 -0.00214 -0.00551 -0.00765 -1.14551 D5 1.04293 0.00018 0.00085 -0.00549 -0.00464 1.03830 D6 -3.09279 0.00011 -0.00004 -0.00499 -0.00503 -3.09782 D7 3.05637 -0.00045 -0.00196 -0.00599 -0.00794 3.04843 D8 -1.04603 0.00017 0.00104 -0.00597 -0.00493 -1.05096 D9 1.10143 0.00010 0.00015 -0.00547 -0.00532 1.09611 D10 0.97556 0.00005 0.00759 0.04377 0.05136 1.02692 D11 -1.01648 -0.00008 0.00679 0.04376 0.05055 -0.96592 D12 3.09446 0.00044 0.00764 0.05103 0.05867 -3.13006 D13 -1.20742 0.00000 0.00454 0.04513 0.04967 -1.15775 D14 3.08373 -0.00013 0.00374 0.04512 0.04886 3.13259 D15 0.91148 0.00038 0.00459 0.05239 0.05698 0.96845 D16 3.00908 0.00029 0.00657 0.04577 0.05234 3.06142 D17 1.01705 0.00017 0.00576 0.04576 0.05153 1.06858 D18 -1.15521 0.00068 0.00661 0.05303 0.05964 -1.09556 D19 -1.12081 -0.00008 0.00485 -0.01092 -0.00607 -1.12688 D20 3.08685 -0.00010 0.00417 -0.00970 -0.00554 3.08131 D21 0.95562 0.00000 0.00553 -0.01136 -0.00583 0.94979 D22 1.04919 0.00034 0.00797 -0.01131 -0.00334 1.04585 D23 -1.02634 0.00032 0.00728 -0.01010 -0.00281 -1.02915 D24 3.12562 0.00042 0.00865 -0.01176 -0.00310 3.12252 D25 3.02693 -0.00034 0.00531 -0.01285 -0.00754 3.01939 D26 0.95140 -0.00036 0.00462 -0.01163 -0.00701 0.94439 D27 -1.17982 -0.00026 0.00599 -0.01329 -0.00730 -1.18712 D28 -1.10822 0.00016 0.00165 0.00079 0.00244 -1.10578 D29 3.12880 0.00009 0.00156 0.00042 0.00198 3.13079 D30 1.05091 -0.00010 0.00207 0.00038 0.00245 1.05336 D31 -2.62958 -0.00021 -0.00751 0.00296 -0.00455 -2.63412 D32 1.10552 -0.00055 -0.00283 -0.01021 -0.01303 1.09249 D33 -0.52623 0.00006 -0.00802 0.01058 0.00256 -0.52367 D34 -3.07432 -0.00028 -0.00334 -0.00259 -0.00593 -3.08024 D35 1.50873 0.00040 -0.00623 0.00980 0.00356 1.51229 D36 -1.03936 0.00006 -0.00156 -0.00337 -0.00493 -1.04429 D37 0.81316 0.00020 0.00289 -0.00701 -0.00412 0.80904 D38 -1.28535 0.00018 0.00261 -0.00648 -0.00388 -1.28923 D39 2.91635 0.00015 0.00275 -0.00708 -0.00434 2.91201 D40 -2.89732 -0.00018 -0.00189 0.00404 0.00216 -2.89516 D41 1.28735 -0.00019 -0.00217 0.00457 0.00241 1.28976 D42 -0.79413 -0.00022 -0.00203 0.00396 0.00194 -0.79219 D43 -0.42194 0.00046 -0.00683 0.02309 0.01625 -0.40569 D44 -3.01467 -0.00004 -0.00291 0.01132 0.00842 -3.00625 D45 -1.78473 0.00068 0.01082 0.05920 0.07002 -1.71471 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.143871 0.001800 NO RMS Displacement 0.040284 0.001200 NO Predicted change in Energy=-1.106209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724342 -1.307195 -1.780680 2 6 0 1.797843 -1.405014 -0.698706 3 1 0 1.601788 -2.441941 -0.428106 4 1 0 2.812222 -1.157103 -0.394721 5 6 0 0.794711 -0.490989 -0.013910 6 6 0 -0.626046 -0.753836 -0.544338 7 1 0 -0.853512 -1.801449 -0.348538 8 1 0 -0.595022 -0.638262 -1.637896 9 6 0 -1.710527 0.092147 0.037350 10 6 0 -3.102052 -0.412485 0.142607 11 1 0 -3.120089 -1.422301 0.549537 12 1 0 -3.602360 -0.437944 -0.835585 13 1 0 -3.694105 0.233503 0.790077 14 6 0 0.861280 -0.613631 1.500603 15 1 0 0.564379 -1.618089 1.798713 16 1 0 0.179996 0.090891 1.975827 17 1 0 1.874467 -0.444458 1.860570 18 8 0 1.025291 0.877487 -0.425084 19 8 0 2.304559 1.324901 -0.009996 20 1 0 2.102452 1.811806 0.793706 21 8 0 -1.639066 1.440380 -0.171702 22 1 0 -0.722213 1.673825 -0.350476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088870 0.000000 3 H 1.769782 1.089440 0.000000 4 H 1.768302 1.087581 1.765524 0.000000 5 C 2.156822 1.520086 2.151544 2.158489 0.000000 6 C 2.712761 2.514578 2.797580 3.465068 1.539153 7 H 2.990092 2.703602 2.538712 3.722220 2.132116 8 H 2.418121 2.682497 3.089146 3.663876 2.142516 9 C 4.130584 3.884834 4.196389 4.711960 2.572721 10 C 5.271966 5.069704 5.154660 5.985132 3.900695 11 H 5.376957 5.073900 4.928648 6.012841 4.063307 12 H 5.479285 5.487819 5.591529 6.469808 4.473499 13 H 6.192101 5.921377 6.057099 6.757945 4.617440 14 C 3.463051 2.518014 2.758801 2.773767 1.520928 15 H 3.775477 2.793553 2.591076 3.174343 2.146861 16 H 4.295462 3.465298 3.770361 3.755742 2.162294 17 H 3.745071 2.734673 3.049972 2.544324 2.163728 18 O 2.664422 2.425184 3.369118 2.708061 1.447397 19 O 3.224888 2.860686 3.854582 2.562436 2.361592 20 H 4.061847 3.559216 4.453971 3.275752 2.768628 21 O 4.631468 4.492922 5.063723 5.158548 3.111006 22 H 4.113100 3.993895 4.727212 4.528613 2.664724 6 7 8 9 10 6 C 0.000000 7 H 1.089758 0.000000 8 H 1.100086 1.755638 0.000000 9 C 1.493368 2.114023 2.141098 0.000000 10 C 2.592107 2.688192 3.083240 1.483939 0.000000 11 H 2.804221 2.467318 3.431551 2.131373 1.088873 12 H 3.007168 3.106852 3.118960 2.149894 1.099007 13 H 3.488336 3.675112 4.032288 2.126302 1.089516 14 C 2.532505 2.787606 3.460000 3.041945 4.194356 15 H 2.766575 2.579676 3.756935 3.347014 4.199867 16 H 2.777499 3.170452 3.767136 2.707725 3.792878 17 H 3.483083 3.763437 4.286631 4.057618 5.264804 18 O 2.324296 3.272989 2.528601 2.883627 4.361338 19 O 3.632508 4.456690 3.861559 4.200338 5.680954 20 H 3.977133 4.806044 4.380855 4.250660 5.697216 21 O 2.445332 3.340333 2.749638 1.366215 2.381644 22 H 2.437287 3.477754 2.649411 1.904962 3.203039 11 12 13 14 15 11 H 0.000000 12 H 1.766383 0.000000 13 H 1.768910 1.761260 0.000000 14 C 4.172502 5.041104 4.687646 0.000000 15 H 3.895392 5.068924 4.751887 1.089015 0.000000 16 H 3.900592 4.742354 4.054010 1.089192 1.760606 17 H 5.255528 6.104501 5.710918 1.088459 1.759990 18 O 4.839740 4.828460 4.915693 2.441025 3.374257 19 O 6.106308 6.219398 6.149409 2.850065 3.867925 20 H 6.147682 6.345144 6.007589 2.814775 3.891001 21 O 3.302810 2.797028 2.569972 3.642431 4.253462 22 H 4.018187 3.604185 3.493928 3.341616 4.136548 16 17 18 19 20 16 H 0.000000 17 H 1.780762 0.000000 18 O 2.664138 2.773599 0.000000 19 O 3.159120 2.610484 1.417393 0.000000 20 H 2.838097 2.506173 1.875814 0.961177 0.000000 21 O 3.121216 4.475227 2.734932 3.948628 3.881872 22 H 2.954885 4.014797 1.921846 3.065782 3.050725 21 22 21 O 0.000000 22 H 0.962848 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 1 0 1.730827 -1.312827 -1.769106 2 6 0 1.800415 -1.409817 -0.686798 3 1 0 1.602394 -2.446327 -0.416031 4 1 0 2.813956 -1.162640 -0.379441 5 6 0 0.795766 -0.494246 -0.006305 6 6 0 -0.623367 -0.756150 -0.541525 7 1 0 -0.852545 -1.803378 -0.345660 8 1 0 -0.588372 -0.641518 -1.635062 9 6 0 -1.709067 0.091372 0.035631 10 6 0 -3.101447 -0.411817 0.136395 11 1 0 -3.121905 -1.421276 0.544097 12 1 0 -3.598325 -0.437604 -0.843535 13 1 0 -3.695149 0.235286 0.781237 14 6 0 0.856872 -0.615691 1.508535 15 1 0 0.557940 -1.619610 1.806429 16 1 0 0.174604 0.089890 1.980767 17 1 0 1.868947 -0.447204 1.871935 18 8 0 1.029132 0.873662 -0.417798 19 8 0 2.307363 1.320177 0.001431 20 1 0 2.102898 1.807948 0.804011 21 8 0 -1.635552 1.439360 -0.174286 22 1 0 -0.717846 1.671763 -0.350017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5701110 1.0643380 0.9143104 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 509.0239717682 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 = 509.0098495655 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: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008491 -0.001973 -0.003445 Ang= -1.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 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) = -462.036550898 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028089 0.000027764 -0.000422521 2 6 -0.000050060 0.000127194 0.000127242 3 1 -0.000106773 -0.000465058 0.000114364 4 1 0.000404526 0.000152835 0.000163255 5 6 -0.000083603 -0.000154992 0.000064516 6 6 -0.000165093 0.000429876 -0.000006790 7 1 0.000025298 -0.000391361 0.000038868 8 1 0.000071128 0.000026544 -0.000626089 9 6 0.000521716 0.000110198 0.000709627 10 6 0.000373993 0.000226236 -0.000092339 11 1 -0.000007900 -0.000440447 0.000177884 12 1 -0.000375320 -0.000009295 -0.000428047 13 1 -0.000275876 0.000263151 0.000252555 14 6 -0.000142301 0.000104921 -0.000237928 15 1 -0.000048491 -0.000479617 0.000146555 16 1 -0.000352108 0.000404216 0.000064595 17 1 0.000465293 0.000099234 0.000200960 18 8 0.000083674 0.000022593 -0.000435491 19 8 0.001840517 -0.000875596 -0.001428148 20 1 -0.000958435 0.000795300 0.001408774 21 8 -0.002499121 0.000101597 -0.000100200 22 1 0.001250848 -0.000075293 0.000308357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499121 RMS 0.000577012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782040 RMS 0.000477896 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.67D-06 DEPred=-1.11D-04 R= 4.22D-02 Trust test= 4.22D-02 RLast= 1.79D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00340 0.00370 0.00460 0.00610 0.00750 Eigenvalues --- 0.00848 0.00853 0.01475 0.02052 0.04005 Eigenvalues --- 0.04329 0.05430 0.05516 0.05611 0.05681 Eigenvalues --- 0.05742 0.06062 0.07009 0.07220 0.07320 Eigenvalues --- 0.09834 0.13113 0.14943 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16118 0.16341 0.17081 Eigenvalues --- 0.21798 0.22981 0.23720 0.25641 0.27633 Eigenvalues --- 0.29405 0.30210 0.31856 0.32919 0.33083 Eigenvalues --- 0.33304 0.34094 0.34104 0.34117 0.34148 Eigenvalues --- 0.34191 0.34223 0.34271 0.34349 0.35594 Eigenvalues --- 0.36089 0.41561 0.48685 0.52301 0.54165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.92507121D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49615 0.50385 Iteration 1 RMS(Cart)= 0.02783092 RMS(Int)= 0.00020784 Iteration 2 RMS(Cart)= 0.00036659 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05767 0.00042 -0.00024 0.00128 0.00104 2.05871 R2 2.05874 0.00049 -0.00013 0.00125 0.00112 2.05986 R3 2.05523 0.00046 -0.00024 0.00132 0.00108 2.05631 R4 2.87255 0.00028 -0.00135 0.00272 0.00137 2.87392 R5 2.90858 0.00087 0.00000 0.00178 0.00178 2.91036 R6 2.87414 0.00016 -0.00149 0.00254 0.00106 2.87519 R7 2.73518 0.00023 0.00142 -0.00046 0.00095 2.73614 R8 2.05934 0.00038 0.00006 0.00087 0.00093 2.06027 R9 2.07886 0.00063 -0.00037 0.00171 0.00135 2.08021 R10 2.82206 0.00116 0.00025 0.00141 0.00166 2.82371 R11 2.80424 0.00025 -0.00052 0.00162 0.00110 2.80533 R12 2.58177 -0.00007 0.00066 0.00029 0.00095 2.58272 R13 2.05767 0.00048 -0.00009 0.00117 0.00108 2.05875 R14 2.07682 0.00055 -0.00032 0.00164 0.00132 2.07814 R15 2.05889 0.00046 -0.00022 0.00131 0.00109 2.05997 R16 2.05794 0.00050 -0.00013 0.00130 0.00117 2.05911 R17 2.05827 0.00051 -0.00011 0.00113 0.00103 2.05930 R18 2.05689 0.00052 -0.00027 0.00138 0.00111 2.05800 R19 2.67848 0.00076 0.00417 -0.00145 0.00272 2.68120 R20 1.81636 0.00178 -0.00016 0.00256 0.00240 1.81876 R21 1.81952 0.00111 0.00016 0.00157 0.00173 1.82125 A1 1.89671 -0.00002 0.00024 -0.00031 -0.00006 1.89664 A2 1.89675 0.00000 0.00040 -0.00067 -0.00027 1.89648 A3 1.92739 0.00009 -0.00009 0.00050 0.00040 1.92779 A4 1.89166 0.00005 0.00030 -0.00036 -0.00006 1.89160 A5 1.91948 -0.00001 -0.00043 0.00078 0.00035 1.91983 A6 1.93106 -0.00011 -0.00039 0.00002 -0.00038 1.93068 A7 1.92967 0.00005 -0.00065 0.00131 0.00066 1.93033 A8 1.95113 0.00027 0.00024 -0.00023 0.00002 1.95114 A9 1.91283 -0.00052 -0.00104 -0.00040 -0.00144 1.91139 A10 1.94959 -0.00043 -0.00093 0.00115 0.00023 1.94982 A11 1.78300 0.00060 0.00188 -0.00096 0.00092 1.78392 A12 1.93066 0.00003 0.00060 -0.00096 -0.00036 1.93030 A13 1.87017 -0.00057 -0.00214 0.00033 -0.00181 1.86837 A14 1.87403 -0.00047 0.00127 -0.00110 0.00018 1.87420 A15 2.02568 0.00158 0.00148 0.00054 0.00203 2.02771 A16 1.86031 0.00018 0.00001 -0.00059 -0.00058 1.85974 A17 1.89972 -0.00077 -0.00234 0.00043 -0.00190 1.89781 A18 1.92641 -0.00005 0.00151 0.00028 0.00179 1.92821 A19 2.11292 -0.00065 -0.00146 0.00104 -0.00042 2.11250 A20 2.05043 0.00139 0.00124 -0.00015 0.00110 2.05152 A21 1.97740 -0.00078 -0.00179 0.00044 -0.00135 1.97605 A22 1.93629 -0.00003 0.00014 -0.00014 0.00001 1.93630 A23 1.95156 0.00019 -0.00051 0.00130 0.00079 1.95236 A24 1.92847 0.00000 -0.00047 0.00055 0.00008 1.92855 A25 1.87928 -0.00005 0.00029 -0.00046 -0.00016 1.87911 A26 1.89523 -0.00001 0.00026 -0.00052 -0.00026 1.89497 A27 1.87057 -0.00010 0.00033 -0.00084 -0.00051 1.87006 A28 1.91243 0.00007 -0.00025 0.00076 0.00050 1.91294 A29 1.93364 -0.00027 -0.00059 0.00021 -0.00037 1.93326 A30 1.93642 0.00007 -0.00038 0.00032 -0.00006 1.93636 A31 1.88246 0.00011 0.00064 -0.00045 0.00019 1.88264 A32 1.88242 -0.00005 0.00022 -0.00014 0.00008 1.88250 A33 1.91496 0.00007 0.00041 -0.00072 -0.00031 1.91465 A34 1.93803 -0.00042 0.00044 -0.00320 -0.00275 1.93528 A35 1.78749 -0.00109 -0.00240 -0.00195 -0.00435 1.78314 A36 1.89387 -0.00079 -0.00212 0.00009 -0.00203 1.89184 D1 0.94769 0.00028 0.00382 -0.00381 0.00001 0.94770 D2 3.13149 -0.00004 0.00231 -0.00149 0.00082 3.13231 D3 -1.00462 -0.00018 0.00250 -0.00315 -0.00065 -1.00527 D4 -1.14551 0.00025 0.00386 -0.00425 -0.00039 -1.14590 D5 1.03830 -0.00007 0.00234 -0.00192 0.00041 1.03871 D6 -3.09782 -0.00021 0.00253 -0.00358 -0.00105 -3.09887 D7 3.04843 0.00027 0.00400 -0.00431 -0.00031 3.04812 D8 -1.05096 -0.00005 0.00248 -0.00199 0.00050 -1.05046 D9 1.09611 -0.00019 0.00268 -0.00365 -0.00097 1.09515 D10 1.02692 -0.00019 -0.02588 -0.01284 -0.03872 0.98821 D11 -0.96592 0.00010 -0.02547 -0.01180 -0.03727 -1.00319 D12 -3.13006 -0.00057 -0.02956 -0.01166 -0.04122 3.11190 D13 -1.15775 -0.00026 -0.02503 -0.01438 -0.03940 -1.19715 D14 3.13259 0.00003 -0.02462 -0.01333 -0.03795 3.09464 D15 0.96845 -0.00065 -0.02871 -0.01320 -0.04191 0.92654 D16 3.06142 -0.00044 -0.02637 -0.01324 -0.03961 3.02181 D17 1.06858 -0.00015 -0.02596 -0.01220 -0.03816 1.03041 D18 -1.09556 -0.00083 -0.03005 -0.01207 -0.04212 -1.13768 D19 -1.12688 -0.00012 0.00306 -0.00330 -0.00024 -1.12711 D20 3.08131 -0.00014 0.00279 -0.00334 -0.00055 3.08076 D21 0.94979 -0.00009 0.00294 -0.00279 0.00014 0.94993 D22 1.04585 -0.00017 0.00168 -0.00087 0.00081 1.04666 D23 -1.02915 -0.00019 0.00142 -0.00092 0.00050 -1.02865 D24 3.12252 -0.00014 0.00156 -0.00037 0.00119 3.12371 D25 3.01939 0.00033 0.00380 -0.00194 0.00185 3.02125 D26 0.94439 0.00032 0.00353 -0.00199 0.00154 0.94593 D27 -1.18712 0.00037 0.00368 -0.00144 0.00224 -1.18489 D28 -1.10578 0.00003 -0.00123 0.00213 0.00090 -1.10487 D29 3.13079 -0.00011 -0.00100 0.00130 0.00030 3.13108 D30 1.05336 0.00004 -0.00123 0.00092 -0.00031 1.05304 D31 -2.63412 0.00010 0.00229 -0.00231 -0.00002 -2.63414 D32 1.09249 0.00042 0.00657 -0.00492 0.00164 1.09413 D33 -0.52367 -0.00015 -0.00129 -0.00117 -0.00246 -0.52613 D34 -3.08024 0.00017 0.00299 -0.00378 -0.00080 -3.08104 D35 1.51229 -0.00041 -0.00179 -0.00147 -0.00326 1.50903 D36 -1.04429 -0.00009 0.00248 -0.00408 -0.00159 -1.04588 D37 0.80904 -0.00017 0.00208 -0.00196 0.00012 0.80916 D38 -1.28923 -0.00021 0.00195 -0.00217 -0.00022 -1.28945 D39 2.91201 -0.00020 0.00219 -0.00234 -0.00015 2.91186 D40 -2.89516 0.00020 -0.00109 0.00035 -0.00074 -2.89590 D41 1.28976 0.00015 -0.00121 0.00014 -0.00107 1.28868 D42 -0.79219 0.00016 -0.00098 -0.00002 -0.00101 -0.79320 D43 -0.40569 -0.00058 -0.00819 0.00062 -0.00757 -0.41326 D44 -3.00625 -0.00026 -0.00424 -0.00201 -0.00626 -3.01250 D45 -1.71471 -0.00004 -0.03528 0.04274 0.00746 -1.70725 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.107777 0.001800 NO RMS Displacement 0.027849 0.001200 NO Predicted change in Energy=-8.370580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.729178 -1.332614 -1.773444 2 6 0 1.795133 -1.418403 -0.689412 3 1 0 1.587394 -2.450736 -0.407805 4 1 0 2.810626 -1.176639 -0.382170 5 6 0 0.796945 -0.485969 -0.020785 6 6 0 -0.624555 -0.739972 -0.556239 7 1 0 -0.847225 -1.793384 -0.384816 8 1 0 -0.594943 -0.599205 -1.647599 9 6 0 -1.713845 0.085365 0.047942 10 6 0 -3.103135 -0.429657 0.139720 11 1 0 -3.115669 -1.450446 0.520139 12 1 0 -3.604446 -0.432116 -0.839069 13 1 0 -3.699024 0.195951 0.804423 14 6 0 0.854301 -0.590953 1.495991 15 1 0 0.545638 -1.589135 1.805288 16 1 0 0.177427 0.126759 1.958864 17 1 0 1.867721 -0.427094 1.859524 18 8 0 1.046056 0.875182 -0.446966 19 8 0 2.330168 1.309379 -0.027906 20 1 0 2.126262 1.801738 0.773534 21 8 0 -1.651584 1.439469 -0.126520 22 1 0 -0.734086 1.682727 -0.293443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089420 0.000000 3 H 1.770669 1.090032 0.000000 4 H 1.769040 1.088151 1.766430 0.000000 5 C 2.158166 1.520813 2.152882 2.159290 0.000000 6 C 2.715304 2.516525 2.800261 3.467196 1.540095 7 H 2.962846 2.686159 2.521906 3.709482 2.131935 8 H 2.440341 2.702160 3.118950 3.678674 2.143991 9 C 4.145181 3.888179 4.187803 4.716830 2.575891 10 C 5.275110 5.065383 5.136692 5.983554 3.903788 11 H 5.361619 5.057670 4.896985 6.000842 4.065879 12 H 5.489217 5.490958 5.587130 6.474274 4.477135 13 H 6.200588 5.918061 6.034953 6.757777 4.621658 14 C 3.464777 2.519092 2.760553 2.774477 1.521487 15 H 3.778081 2.795338 2.593335 3.175735 2.148179 16 H 4.297421 3.466679 3.772613 3.756730 2.162927 17 H 3.746681 2.735879 3.051964 2.544814 2.164622 18 O 2.664688 2.424959 3.369912 2.707005 1.447901 19 O 3.223076 2.857384 3.851558 2.556683 2.360953 20 H 4.058194 3.552346 4.446287 3.267221 2.762540 21 O 4.671869 4.512664 5.069891 5.178870 3.116695 22 H 4.165377 4.021287 4.742137 4.555089 2.668641 6 7 8 9 10 6 C 0.000000 7 H 1.090250 0.000000 8 H 1.100799 1.756227 0.000000 9 C 1.494245 2.113766 2.143697 0.000000 10 C 2.593070 2.687753 3.084523 1.484519 0.000000 11 H 2.805176 2.466250 3.431874 2.132321 1.089443 12 H 3.009073 3.108322 3.120697 2.151499 1.099704 13 H 3.489944 3.674847 4.034849 2.127305 1.090091 14 C 2.533943 2.806860 3.461579 3.024835 4.186501 15 H 2.768977 2.603524 3.768728 3.316244 4.175171 16 H 2.778514 3.198390 3.759010 2.688912 3.792225 17 H 3.485002 3.778192 4.288851 4.046240 5.259956 18 O 2.326285 3.272556 2.511615 2.913040 4.388917 19 O 3.634469 4.455373 3.849983 4.225874 5.707287 20 H 3.974365 4.807109 4.362495 4.268353 5.720789 21 O 2.447327 3.341414 2.754335 1.366716 2.381494 22 H 2.439371 3.479152 2.657125 1.904741 3.203465 11 12 13 14 15 11 H 0.000000 12 H 1.767299 0.000000 13 H 1.769673 1.761953 0.000000 14 C 4.177521 5.035689 4.672286 0.000000 15 H 3.882784 5.055148 4.712263 1.089635 0.000000 16 H 3.924537 4.737440 4.045293 1.089735 1.761664 17 H 5.260739 6.101397 5.700006 1.089048 1.761017 18 O 4.864545 4.846642 4.954101 2.441599 3.375785 19 O 6.129774 6.237823 6.187379 2.848106 3.866074 20 H 6.174038 6.358585 6.042637 2.804424 3.880838 21 O 3.303532 2.797182 2.570020 3.610348 4.210951 22 H 4.018784 3.606832 3.493804 3.300708 4.092364 16 17 18 19 20 16 H 0.000000 17 H 1.781492 0.000000 18 O 2.665084 2.773256 0.000000 19 O 3.159136 2.606068 1.418832 0.000000 20 H 2.829932 2.492771 1.874826 0.962446 0.000000 21 O 3.068764 4.451284 2.774593 3.985097 3.900443 22 H 2.885269 3.981961 1.960767 3.098315 3.055191 21 22 21 O 0.000000 22 H 0.963763 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 1 0 1.738882 -1.367228 -1.732561 2 6 0 1.794498 -1.436745 -0.646785 3 1 0 1.579939 -2.463835 -0.351453 4 1 0 2.808102 -1.194354 -0.333852 5 6 0 0.794030 -0.490281 -0.001694 6 6 0 -0.623510 -0.746778 -0.546379 7 1 0 -0.852071 -1.796564 -0.361032 8 1 0 -0.583270 -0.622778 -1.639432 9 6 0 -1.714921 0.091982 0.035060 10 6 0 -3.107099 -0.416070 0.121773 11 1 0 -3.127326 -1.430885 0.517535 12 1 0 -3.599381 -0.431459 -0.861471 13 1 0 -3.706512 0.221953 0.771335 14 6 0 0.836984 -0.572362 1.516970 15 1 0 0.521391 -1.564483 1.838531 16 1 0 0.158827 0.154999 1.962583 17 1 0 1.847676 -0.407000 1.887349 18 8 0 1.052640 0.863219 -0.446192 19 8 0 2.334610 1.298659 -0.021895 20 1 0 2.125353 1.803979 0.770043 21 8 0 -1.645498 1.443013 -0.159384 22 1 0 -0.725512 1.680060 -0.321473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5827351 1.0573322 0.9101289 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 508.4904554788 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 = 508.4763064871 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007169 0.001342 0.001939 Ang= 0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.036625747 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027958 0.000018750 -0.000081458 2 6 -0.000130925 -0.000048570 0.000093459 3 1 -0.000029820 -0.000084216 0.000039142 4 1 0.000014140 0.000103011 0.000027363 5 6 -0.000051274 -0.000130316 -0.000129438 6 6 -0.000063523 0.000124662 0.000145911 7 1 -0.000015200 -0.000094285 0.000012978 8 1 0.000133930 -0.000004758 -0.000103582 9 6 0.000245785 -0.000289862 0.000165246 10 6 0.000219257 0.000155089 -0.000119027 11 1 0.000023262 -0.000087421 0.000024236 12 1 -0.000088189 0.000004279 -0.000057000 13 1 -0.000034810 0.000056108 0.000054435 14 6 -0.000068893 -0.000007855 -0.000192891 15 1 -0.000027789 -0.000061986 0.000034130 16 1 -0.000082672 0.000076838 0.000028911 17 1 0.000137032 -0.000048646 0.000033601 18 8 -0.000575811 0.000116568 -0.000045207 19 8 0.000477016 -0.000125600 -0.000204095 20 1 -0.000111223 0.000325113 0.000327497 21 8 -0.000275919 0.000154392 0.000044970 22 1 0.000333585 -0.000151294 -0.000099181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575811 RMS 0.000157854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726540 RMS 0.000159273 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.48D-05 DEPred=-8.37D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.2426D-01 3.6034D-01 Trust test= 8.94D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00339 0.00370 0.00516 0.00734 0.00756 Eigenvalues --- 0.00852 0.00880 0.01512 0.02061 0.04036 Eigenvalues --- 0.04337 0.05443 0.05525 0.05608 0.05678 Eigenvalues --- 0.05742 0.06235 0.07021 0.07214 0.07317 Eigenvalues --- 0.09846 0.13114 0.15693 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16083 0.16281 0.16658 0.17122 Eigenvalues --- 0.22063 0.23225 0.25084 0.26722 0.29382 Eigenvalues --- 0.29850 0.30338 0.32538 0.32922 0.33213 Eigenvalues --- 0.33580 0.34093 0.34100 0.34110 0.34147 Eigenvalues --- 0.34188 0.34224 0.34268 0.34338 0.35714 Eigenvalues --- 0.37575 0.41563 0.48927 0.51383 0.52328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.14935847D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79464 0.11314 0.09222 Iteration 1 RMS(Cart)= 0.00632520 RMS(Int)= 0.00004521 Iteration 2 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00008 -0.00026 0.00065 0.00039 2.05910 R2 2.05986 0.00010 -0.00025 0.00068 0.00043 2.06029 R3 2.05631 0.00004 -0.00027 0.00058 0.00031 2.05662 R4 2.87392 -0.00014 -0.00053 0.00044 -0.00009 2.87383 R5 2.91036 -0.00044 -0.00037 -0.00048 -0.00084 2.90951 R6 2.87519 -0.00010 -0.00049 0.00044 -0.00005 2.87514 R7 2.73614 0.00024 0.00006 0.00049 0.00056 2.73669 R8 2.06027 0.00010 -0.00018 0.00056 0.00038 2.06066 R9 2.08021 0.00011 -0.00034 0.00086 0.00052 2.08073 R10 2.82371 -0.00039 -0.00029 -0.00024 -0.00053 2.82318 R11 2.80533 -0.00016 -0.00032 0.00015 -0.00017 2.80516 R12 2.58272 0.00001 -0.00007 0.00018 0.00011 2.58283 R13 2.05875 0.00009 -0.00024 0.00065 0.00041 2.05916 R14 2.07814 0.00009 -0.00033 0.00080 0.00047 2.07861 R15 2.05997 0.00008 -0.00026 0.00067 0.00040 2.06038 R16 2.05911 0.00007 -0.00026 0.00066 0.00040 2.05951 R17 2.05930 0.00011 -0.00023 0.00069 0.00046 2.05976 R18 2.05800 0.00013 -0.00028 0.00079 0.00051 2.05852 R19 2.68120 0.00043 0.00020 0.00094 0.00114 2.68235 R20 1.81876 0.00046 -0.00052 0.00166 0.00114 1.81990 R21 1.82125 0.00030 -0.00033 0.00107 0.00074 1.82199 A1 1.89664 0.00002 0.00006 0.00013 0.00018 1.89683 A2 1.89648 0.00005 0.00013 -0.00011 0.00002 1.89650 A3 1.92779 -0.00002 -0.00010 0.00008 -0.00002 1.92777 A4 1.89160 0.00007 0.00007 0.00028 0.00035 1.89195 A5 1.91983 0.00001 -0.00015 0.00032 0.00017 1.92000 A6 1.93068 -0.00012 0.00000 -0.00069 -0.00069 1.92999 A7 1.93033 0.00004 -0.00025 0.00059 0.00034 1.93066 A8 1.95114 -0.00007 0.00004 0.00007 0.00011 1.95126 A9 1.91139 0.00014 0.00010 0.00077 0.00088 1.91227 A10 1.94982 0.00003 -0.00022 -0.00010 -0.00032 1.94950 A11 1.78392 -0.00016 0.00016 -0.00113 -0.00097 1.78294 A12 1.93030 0.00001 0.00018 -0.00028 -0.00010 1.93021 A13 1.86837 0.00026 -0.00002 0.00092 0.00090 1.86927 A14 1.87420 0.00006 0.00020 -0.00102 -0.00083 1.87338 A15 2.02771 -0.00073 -0.00014 -0.00195 -0.00210 2.02561 A16 1.85974 -0.00008 0.00012 0.00025 0.00037 1.86011 A17 1.89781 0.00024 -0.00004 0.00099 0.00096 1.89877 A18 1.92821 0.00028 -0.00009 0.00097 0.00088 1.92909 A19 2.11250 0.00027 -0.00018 0.00075 0.00057 2.11308 A20 2.05152 -0.00038 0.00000 -0.00106 -0.00106 2.05046 A21 1.97605 0.00011 -0.00005 -0.00004 -0.00009 1.97596 A22 1.93630 -0.00004 0.00002 -0.00024 -0.00022 1.93609 A23 1.95236 0.00008 -0.00026 0.00086 0.00061 1.95296 A24 1.92855 -0.00003 -0.00010 -0.00006 -0.00016 1.92839 A25 1.87911 -0.00001 0.00009 -0.00009 0.00000 1.87911 A26 1.89497 0.00002 0.00010 -0.00013 -0.00003 1.89494 A27 1.87006 -0.00002 0.00016 -0.00037 -0.00021 1.86985 A28 1.91294 0.00002 -0.00015 0.00025 0.00010 1.91304 A29 1.93326 -0.00002 -0.00003 -0.00016 -0.00019 1.93307 A30 1.93636 0.00000 -0.00006 0.00006 0.00001 1.93636 A31 1.88264 0.00000 0.00008 -0.00006 0.00002 1.88266 A32 1.88250 -0.00002 0.00002 -0.00020 -0.00018 1.88232 A33 1.91465 0.00004 0.00014 0.00010 0.00024 1.91489 A34 1.93528 0.00022 0.00065 -0.00063 0.00002 1.93529 A35 1.78314 0.00000 0.00045 -0.00145 -0.00100 1.78214 A36 1.89184 -0.00041 0.00003 -0.00245 -0.00242 1.88942 D1 0.94770 -0.00003 0.00070 -0.00304 -0.00235 0.94536 D2 3.13231 -0.00001 0.00025 -0.00268 -0.00242 3.12989 D3 -1.00527 0.00005 0.00059 -0.00244 -0.00185 -1.00711 D4 -1.14590 -0.00005 0.00079 -0.00346 -0.00267 -1.14857 D5 1.03871 -0.00003 0.00034 -0.00309 -0.00275 1.03596 D6 -3.09887 0.00004 0.00068 -0.00285 -0.00217 -3.10104 D7 3.04812 -0.00006 0.00080 -0.00358 -0.00278 3.04534 D8 -1.05046 -0.00004 0.00035 -0.00321 -0.00285 -1.05332 D9 1.09515 0.00003 0.00069 -0.00297 -0.00228 1.09287 D10 0.98821 0.00000 0.00321 -0.00365 -0.00043 0.98777 D11 -1.00319 -0.00006 0.00299 -0.00389 -0.00090 -1.00409 D12 3.11190 0.00003 0.00306 -0.00295 0.00010 3.11200 D13 -1.19715 0.00004 0.00351 -0.00411 -0.00060 -1.19775 D14 3.09464 -0.00003 0.00329 -0.00435 -0.00107 3.09357 D15 0.92654 0.00007 0.00335 -0.00342 -0.00007 0.92648 D16 3.02181 0.00010 0.00331 -0.00310 0.00021 3.02202 D17 1.03041 0.00004 0.00309 -0.00334 -0.00026 1.03016 D18 -1.13768 0.00014 0.00315 -0.00241 0.00074 -1.13694 D19 -1.12711 0.00003 0.00061 -0.00291 -0.00230 -1.12941 D20 3.08076 0.00003 0.00062 -0.00289 -0.00227 3.07849 D21 0.94993 0.00001 0.00051 -0.00296 -0.00245 0.94749 D22 1.04666 0.00005 0.00014 -0.00215 -0.00201 1.04465 D23 -1.02865 0.00006 0.00016 -0.00213 -0.00198 -1.03063 D24 3.12371 0.00004 0.00004 -0.00220 -0.00216 3.12155 D25 3.02125 -0.00012 0.00031 -0.00375 -0.00344 3.01781 D26 0.94593 -0.00011 0.00033 -0.00373 -0.00340 0.94253 D27 -1.18489 -0.00014 0.00021 -0.00380 -0.00359 -1.18847 D28 -1.10487 -0.00004 -0.00041 -0.00365 -0.00406 -1.10893 D29 3.13108 -0.00007 -0.00024 -0.00408 -0.00432 3.12676 D30 1.05304 -0.00002 -0.00016 -0.00322 -0.00338 1.04967 D31 -2.63414 -0.00011 0.00042 -0.00589 -0.00546 -2.63960 D32 1.09413 -0.00014 0.00086 -0.00520 -0.00433 1.08980 D33 -0.52613 -0.00008 0.00027 -0.00526 -0.00499 -0.53112 D34 -3.08104 -0.00011 0.00071 -0.00457 -0.00386 -3.08490 D35 1.50903 0.00013 0.00034 -0.00382 -0.00348 1.50554 D36 -1.04588 0.00009 0.00078 -0.00313 -0.00235 -1.04824 D37 0.80916 0.00006 0.00036 -0.00058 -0.00022 0.80894 D38 -1.28945 0.00004 0.00040 -0.00089 -0.00048 -1.28993 D39 2.91186 0.00004 0.00043 -0.00094 -0.00051 2.91135 D40 -2.89590 -0.00006 -0.00005 -0.00157 -0.00162 -2.89752 D41 1.28868 -0.00008 0.00000 -0.00188 -0.00188 1.28680 D42 -0.79320 -0.00008 0.00003 -0.00193 -0.00191 -0.79510 D43 -0.41326 0.00011 0.00006 -0.00014 -0.00008 -0.41334 D44 -3.01250 0.00001 0.00051 0.00020 0.00071 -3.01179 D45 -1.70725 -0.00019 -0.00799 -0.01305 -0.02104 -1.72829 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.036269 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-7.315740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.727683 -1.336339 -1.773938 2 6 0 1.795514 -1.420042 -0.689651 3 1 0 1.590412 -2.452475 -0.405606 4 1 0 2.810965 -1.174982 -0.384303 5 6 0 0.796693 -0.488242 -0.021197 6 6 0 -0.624442 -0.743098 -0.555930 7 1 0 -0.847216 -1.796770 -0.384948 8 1 0 -0.594604 -0.601439 -1.647447 9 6 0 -1.711652 0.083143 0.050061 10 6 0 -3.102830 -0.427084 0.138495 11 1 0 -3.119248 -1.449542 0.514881 12 1 0 -3.603996 -0.423754 -0.840646 13 1 0 -3.696924 0.198092 0.805554 14 6 0 0.854123 -0.592687 1.495587 15 1 0 0.543942 -1.590433 1.805510 16 1 0 0.178185 0.126452 1.958181 17 1 0 1.868126 -0.430334 1.858983 18 8 0 1.043316 0.873574 -0.447697 19 8 0 2.325330 1.312008 -0.024597 20 1 0 2.114282 1.820930 0.765290 21 8 0 -1.644401 1.437511 -0.120914 22 1 0 -0.724921 1.675757 -0.286417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089626 0.000000 3 H 1.771139 1.090260 0.000000 4 H 1.769356 1.088316 1.766972 0.000000 5 C 2.158266 1.520764 2.153130 2.158877 0.000000 6 C 2.714400 2.516410 2.801811 3.466698 1.539648 7 H 2.961654 2.686780 2.524363 3.710648 2.132368 8 H 2.439077 2.701878 3.121346 3.677279 2.143178 9 C 4.143782 3.886766 4.188153 4.714405 2.573588 10 C 5.274278 5.066119 5.140504 5.983782 3.903271 11 H 5.361366 5.060301 4.902455 6.004277 4.067686 12 H 5.489139 5.492731 5.593465 6.474899 4.476798 13 H 6.199567 5.917844 6.037247 6.756754 4.620300 14 C 3.464955 2.519126 2.759614 2.775299 1.521460 15 H 3.778658 2.796657 2.593695 3.179194 2.148387 16 H 4.297606 3.466758 3.772631 3.756660 2.162947 17 H 3.746823 2.735019 3.048696 2.544756 2.164809 18 O 2.666644 2.425906 3.371007 2.706508 1.448195 19 O 3.229723 2.861310 3.854426 2.559365 2.361703 20 H 4.070072 3.566843 4.461774 3.283660 2.772522 21 O 4.668799 4.508002 5.067254 5.171536 3.110854 22 H 4.159412 4.012376 4.734688 4.542993 2.658673 6 7 8 9 10 6 C 0.000000 7 H 1.090453 0.000000 8 H 1.101075 1.756853 0.000000 9 C 1.493964 2.114369 2.144291 0.000000 10 C 2.593165 2.690321 3.084021 1.484429 0.000000 11 H 2.805309 2.468276 3.430564 2.132254 1.089659 12 H 3.010115 3.113305 3.120728 2.152039 1.099952 13 H 3.489933 3.676630 4.034955 2.127273 1.090304 14 C 2.533278 2.807272 3.460859 3.021505 4.186479 15 H 2.767580 2.603075 3.767932 3.312124 4.175078 16 H 2.778684 3.200075 3.758668 2.685941 3.792456 17 H 3.484612 3.778287 4.288282 4.043595 5.260275 18 O 2.325244 3.272428 2.509551 2.909019 4.384730 19 O 3.634134 4.456388 3.849797 4.220534 5.702277 20 H 3.977496 4.814693 4.362022 4.262538 5.715304 21 O 2.446347 3.341525 2.754940 1.366772 2.381391 22 H 2.435897 3.476076 2.656127 1.903490 3.202646 11 12 13 14 15 11 H 0.000000 12 H 1.767675 0.000000 13 H 1.770000 1.762187 0.000000 14 C 4.181347 5.036005 4.670493 0.000000 15 H 3.886455 5.056548 4.709956 1.089844 0.000000 16 H 3.929368 4.737199 4.043532 1.089976 1.762039 17 H 5.264911 6.101816 5.698633 1.089320 1.761293 18 O 4.863164 4.840969 4.949423 2.441734 3.376040 19 O 6.128672 6.231831 6.180414 2.846625 3.866109 20 H 6.176449 6.349515 6.033684 2.819022 3.896848 21 O 3.303707 2.796843 2.570477 3.602416 4.203380 22 H 4.017757 3.606132 3.494095 3.288580 4.080952 16 17 18 19 20 16 H 0.000000 17 H 1.782064 0.000000 18 O 2.663623 2.775114 0.000000 19 O 3.153916 2.606274 1.419436 0.000000 20 H 2.835968 2.514945 1.875044 0.963050 0.000000 21 O 3.059956 4.443724 2.765617 3.972883 3.880730 22 H 2.873006 3.970170 1.948376 3.083001 3.031210 21 22 21 O 0.000000 22 H 0.964156 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 1 0 1.737547 -1.375809 -1.729148 2 6 0 1.794768 -1.439900 -0.642914 3 1 0 1.582648 -2.466119 -0.342005 4 1 0 2.808307 -1.193382 -0.332433 5 6 0 0.793598 -0.491987 -0.001164 6 6 0 -0.623476 -0.750867 -0.544670 7 1 0 -0.852287 -1.800322 -0.356580 8 1 0 -0.582721 -0.629357 -1.638261 9 6 0 -1.712884 0.090718 0.035719 10 6 0 -3.106970 -0.412190 0.120202 11 1 0 -3.131247 -1.427504 0.515049 12 1 0 -3.598835 -0.424783 -0.863569 13 1 0 -3.704712 0.227496 0.770024 14 6 0 0.836240 -0.568849 1.517755 15 1 0 0.518948 -1.559489 1.842901 16 1 0 0.158987 0.161367 1.960657 17 1 0 1.847434 -0.403953 1.887771 18 8 0 1.049968 0.860779 -0.450125 19 8 0 2.329757 1.301720 -0.022911 20 1 0 2.113390 1.825879 0.755490 21 8 0 -1.638324 1.441442 -0.159346 22 1 0 -0.716325 1.672906 -0.320405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5808434 1.0596189 0.9114503 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 508.6481234900 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 = 508.6339716727 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001209 0.000084 0.000045 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.036631479 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007036 -0.000011675 0.000044821 2 6 -0.000008101 0.000092567 0.000004543 3 1 -0.000000449 0.000085162 0.000011067 4 1 -0.000038862 0.000020214 -0.000003960 5 6 -0.000035599 -0.000152925 0.000156299 6 6 -0.000051791 -0.000006210 -0.000046257 7 1 0.000020074 0.000047993 -0.000003847 8 1 -0.000000332 -0.000046195 0.000031181 9 6 -0.000126407 -0.000146805 -0.000006994 10 6 0.000058455 0.000013937 -0.000050128 11 1 -0.000003103 0.000032016 -0.000023978 12 1 0.000030206 0.000012903 0.000060372 13 1 0.000032147 -0.000025580 -0.000019617 14 6 0.000105498 -0.000027925 0.000004720 15 1 -0.000034051 0.000056660 -0.000038294 16 1 0.000053233 -0.000049653 -0.000006862 17 1 -0.000072098 0.000012860 -0.000047856 18 8 -0.000082699 0.000006221 -0.000112495 19 8 0.000129971 0.000133082 0.000207741 20 1 0.000053810 -0.000139441 -0.000140344 21 8 -0.000048786 0.000113971 0.000092657 22 1 0.000025922 -0.000021176 -0.000112769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207741 RMS 0.000071767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200762 RMS 0.000055178 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.73D-06 DEPred=-7.32D-06 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 6.0602D-01 8.2468D-02 Trust test= 7.83D-01 RLast= 2.75D-02 DXMaxT set to 3.60D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00308 0.00369 0.00533 0.00752 0.00770 Eigenvalues --- 0.00842 0.00992 0.01507 0.02132 0.04050 Eigenvalues --- 0.04360 0.05443 0.05526 0.05608 0.05676 Eigenvalues --- 0.05743 0.06368 0.07206 0.07282 0.07346 Eigenvalues --- 0.09788 0.13180 0.15566 0.15761 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16079 0.16230 0.16456 0.17117 Eigenvalues --- 0.21996 0.23247 0.26019 0.26349 0.29328 Eigenvalues --- 0.30187 0.30575 0.32641 0.32941 0.33408 Eigenvalues --- 0.34035 0.34091 0.34098 0.34141 0.34161 Eigenvalues --- 0.34213 0.34255 0.34316 0.34928 0.36114 Eigenvalues --- 0.37293 0.41352 0.48981 0.51592 0.53356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.38908297D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80425 0.16521 0.03215 -0.00161 Iteration 1 RMS(Cart)= 0.00238593 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00004 -0.00011 0.00009 -0.00002 2.05907 R2 2.06029 -0.00008 -0.00012 0.00003 -0.00009 2.06020 R3 2.05662 -0.00003 -0.00009 0.00008 -0.00001 2.05661 R4 2.87383 -0.00017 -0.00002 -0.00046 -0.00048 2.87335 R5 2.90951 0.00009 0.00011 0.00005 0.00016 2.90967 R6 2.87514 -0.00009 -0.00002 -0.00020 -0.00022 2.87492 R7 2.73669 0.00003 -0.00014 0.00034 0.00020 2.73689 R8 2.06066 -0.00005 -0.00010 0.00007 -0.00004 2.06062 R9 2.08073 -0.00004 -0.00014 0.00017 0.00003 2.08076 R10 2.82318 -0.00001 0.00005 -0.00012 -0.00007 2.82311 R11 2.80516 -0.00012 0.00000 -0.00033 -0.00033 2.80484 R12 2.58283 0.00009 -0.00005 0.00020 0.00015 2.58298 R13 2.05916 -0.00004 -0.00011 0.00011 0.00000 2.05916 R14 2.07861 -0.00007 -0.00013 0.00007 -0.00006 2.07855 R15 2.06038 -0.00004 -0.00011 0.00009 -0.00002 2.06036 R16 2.05951 -0.00005 -0.00011 0.00007 -0.00004 2.05946 R17 2.05976 -0.00007 -0.00012 0.00006 -0.00006 2.05970 R18 2.05852 -0.00008 -0.00013 0.00006 -0.00007 2.05844 R19 2.68235 0.00018 -0.00032 0.00091 0.00059 2.68294 R20 1.81990 -0.00020 -0.00030 0.00024 -0.00005 1.81985 R21 1.82199 0.00004 -0.00020 0.00042 0.00022 1.82221 A1 1.89683 0.00002 -0.00004 0.00018 0.00015 1.89698 A2 1.89650 0.00001 0.00000 0.00010 0.00010 1.89661 A3 1.92777 0.00001 -0.00001 0.00010 0.00009 1.92786 A4 1.89195 0.00003 -0.00007 0.00023 0.00017 1.89212 A5 1.92000 -0.00004 -0.00004 -0.00015 -0.00020 1.91980 A6 1.92999 -0.00003 0.00015 -0.00045 -0.00030 1.92970 A7 1.93066 -0.00001 -0.00008 0.00012 0.00003 1.93070 A8 1.95126 -0.00001 -0.00002 -0.00035 -0.00037 1.95089 A9 1.91227 -0.00007 -0.00012 -0.00053 -0.00066 1.91161 A10 1.94950 0.00002 0.00006 0.00027 0.00033 1.94983 A11 1.78294 0.00007 0.00016 0.00058 0.00073 1.78368 A12 1.93021 0.00000 0.00003 -0.00002 0.00001 1.93022 A13 1.86927 -0.00005 -0.00011 -0.00023 -0.00034 1.86892 A14 1.87338 0.00000 0.00015 -0.00005 0.00010 1.87348 A15 2.02561 0.00007 0.00034 -0.00029 0.00006 2.02567 A16 1.86011 0.00000 -0.00005 -0.00012 -0.00018 1.85993 A17 1.89877 -0.00001 -0.00012 0.00000 -0.00012 1.89864 A18 1.92909 -0.00002 -0.00023 0.00068 0.00044 1.92953 A19 2.11308 0.00001 -0.00009 0.00013 0.00003 2.11311 A20 2.05046 0.00001 0.00017 -0.00024 -0.00007 2.05039 A21 1.97596 -0.00002 0.00007 -0.00026 -0.00020 1.97576 A22 1.93609 0.00001 0.00004 -0.00002 0.00002 1.93610 A23 1.95296 -0.00001 -0.00014 0.00025 0.00010 1.95307 A24 1.92839 -0.00001 0.00003 -0.00013 -0.00010 1.92829 A25 1.87911 0.00000 0.00000 0.00001 0.00001 1.87912 A26 1.89494 0.00000 0.00001 0.00000 0.00001 1.89495 A27 1.86985 0.00000 0.00006 -0.00010 -0.00005 1.86980 A28 1.91304 -0.00004 -0.00003 -0.00012 -0.00015 1.91289 A29 1.93307 0.00004 0.00005 0.00005 0.00010 1.93318 A30 1.93636 -0.00003 0.00000 -0.00009 -0.00009 1.93627 A31 1.88266 -0.00001 -0.00001 -0.00010 -0.00011 1.88255 A32 1.88232 0.00005 0.00003 0.00022 0.00025 1.88257 A33 1.91489 -0.00001 -0.00004 0.00004 0.00000 1.91490 A34 1.93529 -0.00019 0.00008 -0.00048 -0.00040 1.93490 A35 1.78214 0.00001 0.00034 -0.00037 -0.00004 1.78211 A36 1.88942 -0.00003 0.00054 -0.00118 -0.00064 1.88878 D1 0.94536 0.00000 0.00045 -0.00267 -0.00222 0.94314 D2 3.12989 0.00001 0.00044 -0.00249 -0.00204 3.12784 D3 -1.00711 -0.00004 0.00037 -0.00313 -0.00275 -1.00987 D4 -1.14857 -0.00001 0.00052 -0.00286 -0.00234 -1.15091 D5 1.03596 0.00001 0.00052 -0.00268 -0.00216 1.03380 D6 -3.10104 -0.00004 0.00045 -0.00332 -0.00287 -3.10391 D7 3.04534 0.00000 0.00054 -0.00277 -0.00223 3.04311 D8 -1.05332 0.00002 0.00054 -0.00259 -0.00205 -1.05537 D9 1.09287 -0.00003 0.00047 -0.00323 -0.00276 1.09011 D10 0.98777 0.00002 0.00135 -0.00006 0.00129 0.98906 D11 -1.00409 0.00004 0.00140 0.00021 0.00161 -1.00248 D12 3.11200 0.00001 0.00133 -0.00043 0.00090 3.11290 D13 -1.19775 0.00002 0.00140 0.00010 0.00150 -1.19625 D14 3.09357 0.00005 0.00145 0.00038 0.00183 3.09540 D15 0.92648 0.00002 0.00138 -0.00027 0.00112 0.92759 D16 3.02202 -0.00003 0.00125 -0.00032 0.00093 3.02295 D17 1.03016 0.00000 0.00130 -0.00005 0.00125 1.03141 D18 -1.13694 -0.00003 0.00124 -0.00069 0.00054 -1.13639 D19 -1.12941 -0.00004 0.00045 -0.00292 -0.00247 -1.13188 D20 3.07849 -0.00003 0.00045 -0.00275 -0.00230 3.07619 D21 0.94749 -0.00003 0.00047 -0.00278 -0.00231 0.94517 D22 1.04465 -0.00005 0.00036 -0.00282 -0.00246 1.04219 D23 -1.03063 -0.00004 0.00037 -0.00266 -0.00229 -1.03292 D24 3.12155 -0.00003 0.00038 -0.00268 -0.00230 3.11925 D25 3.01781 0.00005 0.00060 -0.00198 -0.00137 3.01644 D26 0.94253 0.00006 0.00061 -0.00181 -0.00120 0.94133 D27 -1.18847 0.00006 0.00062 -0.00184 -0.00121 -1.18969 D28 -1.10893 0.00004 0.00077 0.00116 0.00193 -1.10701 D29 3.12676 0.00005 0.00084 0.00095 0.00179 3.12855 D30 1.04967 -0.00002 0.00067 0.00033 0.00101 1.05068 D31 -2.63960 0.00003 0.00106 0.00010 0.00116 -2.63844 D32 1.08980 0.00004 0.00078 0.00089 0.00167 1.09147 D33 -0.53112 0.00001 0.00106 -0.00040 0.00065 -0.53047 D34 -3.08490 0.00002 0.00077 0.00039 0.00116 -3.08374 D35 1.50554 -0.00001 0.00079 -0.00017 0.00062 1.50616 D36 -1.04824 0.00000 0.00050 0.00063 0.00113 -1.04711 D37 0.80894 -0.00001 0.00003 -0.00095 -0.00092 0.80802 D38 -1.28993 -0.00001 0.00009 -0.00111 -0.00101 -1.29095 D39 2.91135 -0.00001 0.00010 -0.00106 -0.00096 2.91039 D40 -2.89752 -0.00001 0.00034 -0.00171 -0.00137 -2.89889 D41 1.28680 -0.00001 0.00041 -0.00187 -0.00147 1.28533 D42 -0.79510 -0.00001 0.00041 -0.00182 -0.00141 -0.79652 D43 -0.41334 0.00009 0.00027 0.00321 0.00348 -0.40986 D44 -3.01179 0.00010 0.00007 0.00381 0.00388 -3.00791 D45 -1.72829 0.00007 0.00400 0.00066 0.00466 -1.72363 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.012546 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-1.384326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.726230 -1.335808 -1.773845 2 6 0 1.795430 -1.418396 -0.689570 3 1 0 1.592039 -2.450744 -0.404170 4 1 0 2.810791 -1.171405 -0.385501 5 6 0 0.796290 -0.487565 -0.020823 6 6 0 -0.624759 -0.742688 -0.555900 7 1 0 -0.847296 -1.796273 -0.384206 8 1 0 -0.594589 -0.602034 -1.647553 9 6 0 -1.712232 0.083547 0.049538 10 6 0 -3.102928 -0.427312 0.139012 11 1 0 -3.118589 -1.449687 0.515658 12 1 0 -3.604861 -0.424428 -0.839700 13 1 0 -3.696798 0.197755 0.806360 14 6 0 0.854131 -0.593068 1.495754 15 1 0 0.542112 -1.590421 1.805014 16 1 0 0.179710 0.126926 1.959163 17 1 0 1.868562 -0.432759 1.858744 18 8 0 1.043593 0.874494 -0.446514 19 8 0 2.326902 1.311033 -0.024333 20 1 0 2.117774 1.815773 0.768708 21 8 0 -1.646088 1.437783 -0.123528 22 1 0 -0.727089 1.675522 -0.293056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089615 0.000000 3 H 1.771186 1.090213 0.000000 4 H 1.769407 1.088311 1.767036 0.000000 5 C 2.158098 1.520510 2.152729 2.158435 0.000000 6 C 2.713361 2.516300 2.802618 3.466387 1.539733 7 H 2.960770 2.687014 2.525686 3.711074 2.132169 8 H 2.437328 2.701179 3.121709 3.676081 2.143338 9 C 4.142742 3.886619 4.188877 4.714011 2.573675 10 C 5.273059 5.065837 5.141210 5.983382 3.902958 11 H 5.359763 5.059757 4.902878 6.003921 4.066911 12 H 5.488512 5.493055 5.594945 6.474941 4.477128 13 H 6.198266 5.917290 6.037526 6.756023 4.619712 14 C 3.464462 2.518502 2.757749 2.775268 1.521343 15 H 3.778253 2.797025 2.592874 3.181326 2.148158 16 H 4.297286 3.466174 3.771525 3.755756 2.162896 17 H 3.745859 2.733264 3.044587 2.543625 2.164612 18 O 2.667064 2.425217 3.370429 2.704147 1.448301 19 O 3.229143 2.859159 3.851658 2.554817 2.361724 20 H 4.068211 3.562349 4.455918 3.276538 2.770387 21 O 4.667856 4.508017 5.068025 5.171099 3.111708 22 H 4.156875 4.011566 4.734636 4.542040 2.659650 6 7 8 9 10 6 C 0.000000 7 H 1.090432 0.000000 8 H 1.101090 1.756734 0.000000 9 C 1.493927 2.114231 2.144590 0.000000 10 C 2.593007 2.689923 3.084495 1.484256 0.000000 11 H 2.804865 2.467518 3.430535 2.132115 1.089660 12 H 3.010455 3.113454 3.121844 2.151935 1.099920 13 H 3.489643 3.676038 4.035474 2.127046 1.090295 14 C 2.533533 2.806566 3.461105 3.022511 4.186471 15 H 2.766615 2.601061 3.766858 3.311486 4.173093 16 H 2.780098 3.200753 3.760229 2.688494 3.794185 17 H 3.484711 3.777021 4.288343 4.044983 5.260534 18 O 2.326079 3.272972 2.511229 2.909680 4.385336 19 O 3.634920 4.456501 3.850945 4.222178 5.703646 20 H 3.977662 4.813287 4.363602 4.264594 5.716963 21 O 2.446327 3.341429 2.754843 1.366852 2.381153 22 H 2.434605 3.475072 2.653202 1.903225 3.202062 11 12 13 14 15 11 H 0.000000 12 H 1.767658 0.000000 13 H 1.770000 1.762123 0.000000 14 C 4.180537 5.036407 4.670291 0.000000 15 H 3.883681 5.054843 4.707785 1.089822 0.000000 16 H 3.930419 4.739262 4.044909 1.089947 1.761925 17 H 5.264000 6.102461 5.698973 1.089280 1.761403 18 O 4.863265 4.842512 4.949644 2.441728 3.375895 19 O 6.129155 6.233976 6.181779 2.846984 3.866578 20 H 6.176306 6.352482 6.035614 2.815653 3.893430 21 O 3.303680 2.795983 2.570558 3.605209 4.204465 22 H 4.017490 3.604190 3.494522 3.293417 4.084012 16 17 18 19 20 16 H 0.000000 17 H 1.782008 0.000000 18 O 2.663163 2.775553 0.000000 19 O 3.153855 2.607080 1.419748 0.000000 20 H 2.832927 2.511211 1.875269 0.963022 0.000000 21 O 3.064228 4.447595 2.766948 3.976249 3.886595 22 H 2.879744 3.976493 1.949490 3.087381 3.039779 21 22 21 O 0.000000 22 H 0.964272 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 1 0 1.735560 -1.373290 -1.731353 2 6 0 1.794471 -1.437728 -0.645242 3 1 0 1.584058 -2.464229 -0.344270 4 1 0 2.808051 -1.189793 -0.336042 5 6 0 0.793239 -0.491556 -0.001625 6 6 0 -0.623928 -0.749873 -0.545396 7 1 0 -0.852535 -1.799462 -0.357927 8 1 0 -0.583156 -0.627914 -1.638951 9 6 0 -1.713356 0.091008 0.035881 10 6 0 -3.106986 -0.412518 0.121161 11 1 0 -3.130472 -1.428273 0.514925 12 1 0 -3.599915 -0.424195 -0.862052 13 1 0 -3.704265 0.226242 0.772304 14 6 0 0.836732 -0.571511 1.516993 15 1 0 0.517628 -1.562170 1.840224 16 1 0 0.161181 0.159028 1.961883 17 1 0 1.848472 -0.409241 1.886563 18 8 0 1.050258 0.862042 -0.448044 19 8 0 2.331501 1.300397 -0.021494 20 1 0 2.117278 1.819397 0.760911 21 8 0 -1.639835 1.441824 -0.159500 22 1 0 -0.718312 1.672857 -0.324542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5820845 1.0590318 0.9111982 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 508.6233165806 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 = 508.6091665177 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: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000636 -0.000074 0.000038 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.036632597 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007066 -0.000018423 0.000036333 2 6 0.000019023 -0.000021342 -0.000035253 3 1 0.000015259 0.000036277 -0.000009865 4 1 -0.000045927 -0.000012001 -0.000013917 5 6 0.000031847 -0.000060167 0.000046539 6 6 0.000021932 0.000019309 0.000010953 7 1 0.000020733 0.000029201 -0.000005682 8 1 -0.000013862 -0.000008579 0.000049371 9 6 -0.000095172 -0.000071566 -0.000077168 10 6 -0.000021951 -0.000044572 0.000015555 11 1 -0.000012035 0.000036588 -0.000016635 12 1 0.000034402 0.000017508 0.000038840 13 1 0.000010497 -0.000026046 -0.000013560 14 6 0.000012267 -0.000003278 0.000030963 15 1 -0.000007398 0.000042827 -0.000013290 16 1 0.000028255 -0.000028474 -0.000007317 17 1 -0.000049566 0.000000490 -0.000019105 18 8 0.000017318 0.000005498 -0.000025778 19 8 -0.000091450 0.000088504 0.000120877 20 1 0.000028058 -0.000083149 -0.000124048 21 8 0.000175104 0.000032454 -0.000005058 22 1 -0.000084401 0.000068941 0.000017244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175104 RMS 0.000048415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158909 RMS 0.000032907 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 2 3 4 5 6 7 DE= -1.12D-06 DEPred=-1.38D-06 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.0602D-01 4.0390D-02 Trust test= 8.08D-01 RLast= 1.35D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00368 0.00542 0.00744 0.00771 Eigenvalues --- 0.00833 0.01020 0.01533 0.02329 0.04051 Eigenvalues --- 0.04328 0.05463 0.05528 0.05617 0.05672 Eigenvalues --- 0.05734 0.06644 0.07203 0.07322 0.07597 Eigenvalues --- 0.09771 0.13176 0.15558 0.15809 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16034 0.16124 0.16382 0.16916 0.18588 Eigenvalues --- 0.22082 0.23334 0.26159 0.26770 0.29427 Eigenvalues --- 0.30211 0.30647 0.32888 0.33053 0.33515 Eigenvalues --- 0.34033 0.34089 0.34099 0.34149 0.34164 Eigenvalues --- 0.34210 0.34255 0.34356 0.34938 0.35653 Eigenvalues --- 0.37112 0.41632 0.49170 0.52267 0.54034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.22047970D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79892 0.17163 0.02731 0.01023 -0.00809 Iteration 1 RMS(Cart)= 0.00180115 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05907 -0.00004 -0.00001 -0.00006 -0.00006 2.05901 R2 2.06020 -0.00004 0.00000 -0.00010 -0.00010 2.06011 R3 2.05661 -0.00005 -0.00001 -0.00009 -0.00009 2.05652 R4 2.87335 0.00002 0.00012 -0.00018 -0.00006 2.87329 R5 2.90967 -0.00005 -0.00001 -0.00008 -0.00009 2.90959 R6 2.87492 -0.00001 0.00007 -0.00010 -0.00003 2.87489 R7 2.73689 0.00001 -0.00008 0.00015 0.00006 2.73696 R8 2.06062 -0.00003 -0.00001 -0.00007 -0.00007 2.06054 R9 2.08076 -0.00005 -0.00002 -0.00005 -0.00006 2.08070 R10 2.82311 -0.00001 0.00002 -0.00008 -0.00006 2.82306 R11 2.80484 0.00000 0.00008 -0.00018 -0.00010 2.80473 R12 2.58298 0.00010 -0.00005 0.00023 0.00018 2.58316 R13 2.05916 -0.00004 -0.00001 -0.00005 -0.00006 2.05909 R14 2.07855 -0.00005 0.00000 -0.00010 -0.00010 2.07844 R15 2.06036 -0.00003 -0.00001 -0.00003 -0.00004 2.06032 R16 2.05946 -0.00004 0.00000 -0.00008 -0.00008 2.05938 R17 2.05970 -0.00004 0.00000 -0.00008 -0.00008 2.05962 R18 2.05844 -0.00005 0.00000 -0.00011 -0.00011 2.05834 R19 2.68294 -0.00006 -0.00023 0.00015 -0.00007 2.68286 R20 1.81985 -0.00015 -0.00003 -0.00015 -0.00018 1.81967 R21 1.82221 -0.00007 -0.00007 0.00008 0.00001 1.82222 A1 1.89698 -0.00001 -0.00004 0.00004 0.00000 1.89697 A2 1.89661 -0.00001 -0.00003 0.00004 0.00001 1.89662 A3 1.92786 0.00002 -0.00002 0.00017 0.00015 1.92801 A4 1.89212 0.00000 -0.00005 0.00006 0.00001 1.89212 A5 1.91980 0.00000 0.00004 -0.00007 -0.00003 1.91977 A6 1.92970 0.00000 0.00009 -0.00022 -0.00013 1.92956 A7 1.93070 0.00001 -0.00001 0.00011 0.00010 1.93080 A8 1.95089 -0.00001 0.00007 -0.00004 0.00002 1.95091 A9 1.91161 0.00002 0.00013 -0.00014 -0.00001 1.91160 A10 1.94983 0.00001 -0.00004 0.00014 0.00010 1.94993 A11 1.78368 -0.00005 -0.00015 -0.00014 -0.00029 1.78338 A12 1.93022 0.00001 -0.00001 0.00007 0.00006 1.93028 A13 1.86892 0.00000 0.00008 -0.00005 0.00003 1.86895 A14 1.87348 0.00000 -0.00002 -0.00009 -0.00010 1.87337 A15 2.02567 0.00000 0.00002 -0.00009 -0.00007 2.02560 A16 1.85993 0.00000 0.00003 -0.00011 -0.00008 1.85985 A17 1.89864 0.00001 0.00004 0.00009 0.00013 1.89877 A18 1.92953 0.00000 -0.00014 0.00024 0.00009 1.92962 A19 2.11311 -0.00002 0.00000 0.00016 0.00017 2.11327 A20 2.05039 0.00001 0.00002 0.00011 0.00013 2.05053 A21 1.97576 0.00002 0.00007 0.00015 0.00022 1.97598 A22 1.93610 0.00002 0.00000 0.00012 0.00012 1.93622 A23 1.95307 -0.00003 -0.00003 -0.00005 -0.00008 1.95299 A24 1.92829 0.00001 0.00003 0.00001 0.00005 1.92834 A25 1.87912 0.00001 -0.00001 0.00003 0.00002 1.87915 A26 1.89495 -0.00001 0.00000 -0.00004 -0.00005 1.89490 A27 1.86980 0.00000 0.00001 -0.00007 -0.00006 1.86974 A28 1.91289 -0.00001 0.00003 -0.00008 -0.00005 1.91284 A29 1.93318 0.00001 0.00000 0.00009 0.00009 1.93326 A30 1.93627 0.00000 0.00002 -0.00003 0.00000 1.93627 A31 1.88255 -0.00001 0.00001 -0.00015 -0.00014 1.88241 A32 1.88257 0.00001 -0.00005 0.00020 0.00015 1.88272 A33 1.91490 -0.00001 -0.00001 -0.00003 -0.00004 1.91485 A34 1.93490 0.00005 0.00008 0.00001 0.00009 1.93499 A35 1.78211 -0.00001 0.00008 -0.00003 0.00005 1.78216 A36 1.88878 0.00016 0.00024 0.00032 0.00056 1.88934 D1 0.94314 -0.00002 0.00045 -0.00227 -0.00181 0.94132 D2 3.12784 -0.00001 0.00044 -0.00203 -0.00159 3.12625 D3 -1.00987 0.00002 0.00057 -0.00208 -0.00151 -1.01137 D4 -1.15091 -0.00002 0.00049 -0.00237 -0.00188 -1.15279 D5 1.03380 -0.00001 0.00048 -0.00214 -0.00166 1.03214 D6 -3.10391 0.00002 0.00060 -0.00218 -0.00158 -3.10548 D7 3.04311 -0.00002 0.00047 -0.00225 -0.00179 3.04132 D8 -1.05537 0.00000 0.00046 -0.00202 -0.00157 -1.05693 D9 1.09011 0.00002 0.00058 -0.00206 -0.00148 1.08863 D10 0.98906 -0.00001 0.00025 -0.00123 -0.00098 0.98808 D11 -1.00248 0.00000 0.00019 -0.00104 -0.00085 -1.00333 D12 3.11290 0.00000 0.00038 -0.00122 -0.00084 3.11206 D13 -1.19625 -0.00001 0.00020 -0.00136 -0.00116 -1.19740 D14 3.09540 -0.00001 0.00014 -0.00117 -0.00103 3.09437 D15 0.92759 0.00000 0.00033 -0.00134 -0.00102 0.92658 D16 3.02295 0.00000 0.00031 -0.00142 -0.00111 3.02184 D17 1.03141 0.00000 0.00025 -0.00123 -0.00098 1.03043 D18 -1.13639 0.00001 0.00044 -0.00141 -0.00097 -1.13736 D19 -1.13188 0.00000 0.00052 -0.00230 -0.00178 -1.13367 D20 3.07619 0.00000 0.00049 -0.00211 -0.00163 3.07456 D21 0.94517 0.00000 0.00049 -0.00212 -0.00163 0.94354 D22 1.04219 0.00001 0.00053 -0.00208 -0.00156 1.04063 D23 -1.03292 0.00002 0.00050 -0.00190 -0.00140 -1.03433 D24 3.11925 0.00002 0.00050 -0.00191 -0.00141 3.11784 D25 3.01644 -0.00003 0.00031 -0.00214 -0.00182 3.01462 D26 0.94133 -0.00003 0.00028 -0.00195 -0.00167 0.93966 D27 -1.18969 -0.00002 0.00029 -0.00196 -0.00167 -1.19136 D28 -1.10701 -0.00003 -0.00025 -0.00157 -0.00182 -1.10883 D29 3.12855 -0.00003 -0.00022 -0.00156 -0.00178 3.12678 D30 1.05068 -0.00001 -0.00008 -0.00167 -0.00176 1.04892 D31 -2.63844 -0.00001 -0.00011 -0.00115 -0.00126 -2.63971 D32 1.09147 -0.00003 -0.00032 -0.00198 -0.00230 1.08917 D33 -0.53047 0.00000 0.00004 -0.00122 -0.00117 -0.53164 D34 -3.08374 -0.00003 -0.00017 -0.00205 -0.00221 -3.08595 D35 1.50616 0.00000 0.00001 -0.00116 -0.00115 1.50502 D36 -1.04711 -0.00003 -0.00019 -0.00199 -0.00219 -1.04929 D37 0.80802 -0.00002 0.00016 -0.00178 -0.00162 0.80640 D38 -1.29095 -0.00002 0.00019 -0.00187 -0.00168 -1.29262 D39 2.91039 -0.00001 0.00017 -0.00175 -0.00158 2.90881 D40 -2.89889 0.00000 0.00034 -0.00100 -0.00065 -2.89954 D41 1.28533 0.00000 0.00037 -0.00108 -0.00071 1.28462 D42 -0.79652 0.00001 0.00036 -0.00096 -0.00061 -0.79712 D43 -0.40986 -0.00001 -0.00055 0.00200 0.00145 -0.40841 D44 -3.00791 -0.00002 -0.00072 0.00123 0.00051 -3.00741 D45 -1.72363 0.00000 0.00023 0.00188 0.00211 -1.72152 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006507 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-3.947191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.725118 -1.338539 -1.773721 2 6 0 1.795472 -1.419033 -0.689397 3 1 0 1.593219 -2.450962 -0.401872 4 1 0 2.810883 -1.170642 -0.386812 5 6 0 0.796385 -0.487798 -0.021205 6 6 0 -0.624688 -0.743076 -0.556013 7 1 0 -0.846952 -1.796729 -0.384634 8 1 0 -0.594669 -0.602168 -1.647603 9 6 0 -1.712099 0.082862 0.049869 10 6 0 -3.103041 -0.427355 0.138263 11 1 0 -3.119387 -1.450672 0.512215 12 1 0 -3.605072 -0.421517 -0.840325 13 1 0 -3.696442 0.196315 0.807298 14 6 0 0.854421 -0.592160 1.495428 15 1 0 0.540778 -1.588699 1.805511 16 1 0 0.181283 0.129200 1.958481 17 1 0 1.869136 -0.433147 1.858027 18 8 0 1.043483 0.873976 -0.448039 19 8 0 2.325820 1.311896 -0.024462 20 1 0 2.115423 1.815711 0.768718 21 8 0 -1.644861 1.437484 -0.120493 22 1 0 -0.725871 1.675299 -0.289983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089581 0.000000 3 H 1.771116 1.090162 0.000000 4 H 1.769347 1.088262 1.766961 0.000000 5 C 2.158152 1.520479 2.152642 2.158274 0.000000 6 C 2.712743 2.516323 2.803524 3.466207 1.539686 7 H 2.958893 2.686622 2.526412 3.711030 2.132120 8 H 2.437121 2.701519 3.123578 3.675669 2.143195 9 C 4.142501 3.886548 4.189208 4.713738 2.573556 10 C 5.272291 5.065952 5.142139 5.983533 3.903153 11 H 5.357919 5.059714 4.903549 6.004562 4.067546 12 H 5.488450 5.493969 5.597600 6.475441 4.477519 13 H 6.197641 5.916973 6.037441 6.755720 4.619515 14 C 3.464466 2.518483 2.756940 2.775826 1.521326 15 H 3.778378 2.797786 2.593004 3.183461 2.148071 16 H 4.297326 3.466106 3.771216 3.755633 2.162913 17 H 3.745673 2.732538 3.042179 2.543637 2.164554 18 O 2.667823 2.425208 3.370394 2.703315 1.448335 19 O 3.231958 2.860311 3.852044 2.555304 2.361796 20 H 4.070089 3.562589 4.455051 3.276769 2.769475 21 O 4.668643 4.507686 5.067974 5.169807 3.110667 22 H 4.158370 4.011432 4.734631 4.540636 2.658663 6 7 8 9 10 6 C 0.000000 7 H 1.090393 0.000000 8 H 1.101056 1.756620 0.000000 9 C 1.493897 2.114268 2.144604 0.000000 10 C 2.593055 2.690454 3.084122 1.484202 0.000000 11 H 2.804519 2.467398 3.429136 2.132123 1.089626 12 H 3.011133 3.115460 3.121996 2.151788 1.099865 13 H 3.489519 3.675938 4.035481 2.127014 1.090274 14 C 2.533564 2.807185 3.461012 3.021972 4.186951 15 H 2.765897 2.601116 3.766494 3.309358 4.172032 16 H 2.780851 3.202602 3.760431 2.688837 3.796015 17 H 3.484652 3.777038 4.288164 4.044866 5.261194 18 O 2.325792 3.272679 2.510279 2.909812 4.385302 19 O 3.634687 4.456428 3.850647 4.221473 5.702982 20 H 3.976243 4.812028 4.362264 4.262562 5.714996 21 O 2.446481 3.341641 2.755930 1.366948 2.381358 22 H 2.435065 3.475427 2.654657 1.903681 3.202419 11 12 13 14 15 11 H 0.000000 12 H 1.767601 0.000000 13 H 1.769924 1.762023 0.000000 14 C 4.182690 5.037056 4.669644 0.000000 15 H 3.884389 5.054784 4.704970 1.089777 0.000000 16 H 3.934730 4.740579 4.045551 1.089905 1.761764 17 H 5.266111 6.103130 5.698764 1.089224 1.761417 18 O 4.863699 4.841617 4.949949 2.441795 3.375791 19 O 6.129444 6.232642 6.180938 2.846139 3.866345 20 H 6.175620 6.349667 6.033383 2.813552 3.891588 21 O 3.303936 2.795794 2.571047 3.602370 4.200512 22 H 4.017976 3.604069 3.495099 3.290346 4.080340 16 17 18 19 20 16 H 0.000000 17 H 1.781901 0.000000 18 O 2.662597 2.776368 0.000000 19 O 3.151170 2.607202 1.419711 0.000000 20 H 2.828560 2.510900 1.875211 0.962928 0.000000 21 O 3.060808 4.445445 2.766229 3.973827 3.882459 22 H 2.875576 3.974110 1.948772 3.084701 3.035376 21 22 21 O 0.000000 22 H 0.964275 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 1 0 1.734576 -1.378402 -1.729120 2 6 0 1.794440 -1.439327 -0.642892 3 1 0 1.584985 -2.464957 -0.338483 4 1 0 2.808059 -1.189719 -0.335340 5 6 0 0.793247 -0.491811 -0.001268 6 6 0 -0.623872 -0.750846 -0.544691 7 1 0 -0.852348 -1.800238 -0.356195 8 1 0 -0.583036 -0.630074 -1.638342 9 6 0 -1.713264 0.090622 0.035727 10 6 0 -3.107196 -0.412024 0.120315 11 1 0 -3.131524 -1.428245 0.512727 12 1 0 -3.600030 -0.421986 -0.862903 13 1 0 -3.704082 0.226285 0.772224 14 6 0 0.836649 -0.568633 1.517498 15 1 0 0.515755 -1.557997 1.842764 16 1 0 0.162384 0.163914 1.960932 17 1 0 1.848619 -0.407287 1.886678 18 8 0 1.050295 0.860866 -0.450560 19 8 0 2.330526 1.301059 -0.022988 20 1 0 2.114937 1.820194 0.758838 21 8 0 -1.638496 1.441603 -0.158711 22 1 0 -0.716927 1.672399 -0.323849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5818925 1.0593704 0.9113876 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 508.6518003112 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 = 508.6376469615 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000611 0.000017 0.000024 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.036633090 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002234 -0.000007389 0.000017392 2 6 0.000005918 -0.000004597 -0.000022720 3 1 0.000012111 0.000001013 -0.000004071 4 1 -0.000009275 -0.000007504 -0.000001791 5 6 0.000003993 -0.000031286 0.000015731 6 6 0.000014049 0.000027114 0.000009328 7 1 -0.000000724 0.000005801 0.000001404 8 1 -0.000009524 -0.000004868 0.000019394 9 6 -0.000000056 -0.000000457 -0.000035436 10 6 -0.000022592 -0.000009107 0.000005087 11 1 0.000001510 0.000019584 -0.000010154 12 1 0.000011824 0.000011297 0.000009907 13 1 -0.000000388 -0.000011289 -0.000002202 14 6 0.000005057 -0.000003580 0.000008225 15 1 -0.000005740 0.000017508 -0.000005542 16 1 0.000005713 -0.000009150 0.000002911 17 1 -0.000019150 -0.000000888 -0.000002254 18 8 0.000031841 0.000031210 -0.000003906 19 8 -0.000040093 0.000025190 0.000036458 20 1 0.000016203 -0.000025242 -0.000045316 21 8 0.000069100 -0.000012562 0.000005654 22 1 -0.000072010 -0.000010798 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072010 RMS 0.000020101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071956 RMS 0.000013562 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 2 3 4 5 6 7 8 DE= -4.93D-07 DEPred=-3.95D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.02D-02 DXMaxT set to 3.60D-01 ITU= 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00179 0.00369 0.00542 0.00678 0.00794 Eigenvalues --- 0.00855 0.01021 0.01517 0.02339 0.04046 Eigenvalues --- 0.04368 0.05452 0.05534 0.05616 0.05666 Eigenvalues --- 0.05722 0.06628 0.07209 0.07319 0.07588 Eigenvalues --- 0.09832 0.13183 0.15698 0.15817 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16120 0.16217 0.16464 0.16874 0.18632 Eigenvalues --- 0.22069 0.23630 0.26215 0.27419 0.29489 Eigenvalues --- 0.30462 0.30643 0.32828 0.32949 0.33573 Eigenvalues --- 0.34010 0.34091 0.34097 0.34129 0.34160 Eigenvalues --- 0.34216 0.34253 0.34355 0.34470 0.36073 Eigenvalues --- 0.36831 0.41907 0.50631 0.51517 0.53593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.81298232D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35653 -0.28680 -0.06122 -0.00426 -0.00424 Iteration 1 RMS(Cart)= 0.00142339 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00002 -0.00002 -0.00004 -0.00006 2.05895 R2 2.06011 0.00000 -0.00003 0.00000 -0.00003 2.06008 R3 2.05652 -0.00001 -0.00003 -0.00001 -0.00004 2.05648 R4 2.87329 0.00002 -0.00005 0.00011 0.00006 2.87335 R5 2.90959 0.00000 -0.00002 0.00000 -0.00002 2.90957 R6 2.87489 0.00000 -0.00002 0.00003 0.00001 2.87490 R7 2.73696 0.00004 0.00005 0.00010 0.00015 2.73710 R8 2.06054 -0.00001 -0.00002 0.00000 -0.00003 2.06052 R9 2.08070 -0.00002 -0.00001 -0.00004 -0.00005 2.08064 R10 2.82306 -0.00001 -0.00002 -0.00007 -0.00009 2.82297 R11 2.80473 0.00001 -0.00006 0.00002 -0.00004 2.80469 R12 2.58316 -0.00002 0.00008 -0.00011 -0.00003 2.58313 R13 2.05909 -0.00002 -0.00001 -0.00006 -0.00007 2.05902 R14 2.07844 -0.00001 -0.00003 -0.00003 -0.00006 2.07839 R15 2.06032 -0.00001 -0.00001 -0.00001 -0.00001 2.06031 R16 2.05938 -0.00002 -0.00002 -0.00004 -0.00006 2.05932 R17 2.05962 -0.00001 -0.00002 -0.00001 -0.00003 2.05959 R18 2.05834 -0.00002 -0.00003 -0.00004 -0.00007 2.05826 R19 2.68286 -0.00002 0.00004 -0.00014 -0.00010 2.68276 R20 1.81967 -0.00005 -0.00005 -0.00008 -0.00012 1.81955 R21 1.82222 -0.00007 0.00003 -0.00015 -0.00012 1.82210 A1 1.89697 -0.00001 0.00001 -0.00004 -0.00003 1.89694 A2 1.89662 0.00000 0.00001 -0.00001 0.00000 1.89661 A3 1.92801 0.00000 0.00006 0.00004 0.00010 1.92811 A4 1.89212 -0.00001 0.00002 -0.00009 -0.00007 1.89205 A5 1.91977 0.00001 -0.00002 0.00012 0.00010 1.91987 A6 1.92956 0.00000 -0.00008 -0.00002 -0.00010 1.92946 A7 1.93080 0.00000 0.00004 0.00001 0.00006 1.93085 A8 1.95091 0.00001 -0.00002 0.00005 0.00004 1.95095 A9 1.91160 0.00000 -0.00005 0.00002 -0.00003 1.91156 A10 1.94993 -0.00001 0.00006 -0.00008 -0.00002 1.94991 A11 1.78338 0.00000 -0.00006 -0.00006 -0.00012 1.78326 A12 1.93028 0.00000 0.00002 0.00005 0.00007 1.93034 A13 1.86895 -0.00001 -0.00001 0.00001 0.00000 1.86895 A14 1.87337 0.00000 -0.00004 0.00002 -0.00002 1.87336 A15 2.02560 0.00003 -0.00003 0.00010 0.00007 2.02567 A16 1.85985 0.00000 -0.00004 -0.00004 -0.00008 1.85976 A17 1.89877 -0.00001 0.00004 -0.00008 -0.00005 1.89872 A18 1.92962 -0.00001 0.00008 -0.00001 0.00007 1.92969 A19 2.11327 0.00001 0.00006 0.00013 0.00019 2.11347 A20 2.05053 0.00001 0.00004 0.00000 0.00004 2.05057 A21 1.97598 -0.00002 0.00006 -0.00007 -0.00001 1.97597 A22 1.93622 0.00000 0.00004 -0.00003 0.00001 1.93623 A23 1.95299 -0.00002 -0.00001 -0.00008 -0.00009 1.95289 A24 1.92834 0.00001 0.00001 0.00011 0.00012 1.92845 A25 1.87915 0.00001 0.00001 0.00004 0.00005 1.87920 A26 1.89490 0.00000 -0.00002 -0.00002 -0.00003 1.89486 A27 1.86974 0.00000 -0.00003 -0.00002 -0.00005 1.86969 A28 1.91284 -0.00001 -0.00003 -0.00005 -0.00007 1.91276 A29 1.93326 0.00001 0.00004 0.00006 0.00010 1.93336 A30 1.93627 0.00001 -0.00001 0.00007 0.00007 1.93634 A31 1.88241 -0.00001 -0.00006 -0.00011 -0.00017 1.88224 A32 1.88272 0.00000 0.00007 0.00005 0.00012 1.88284 A33 1.91485 -0.00001 -0.00001 -0.00003 -0.00005 1.91481 A34 1.93499 0.00002 -0.00001 0.00004 0.00003 1.93502 A35 1.78216 0.00001 -0.00001 0.00009 0.00008 1.78224 A36 1.88934 0.00002 0.00013 -0.00004 0.00009 1.88943 D1 0.94132 0.00000 -0.00082 -0.00051 -0.00133 0.93999 D2 3.12625 -0.00001 -0.00073 -0.00056 -0.00129 3.12496 D3 -1.01137 0.00000 -0.00075 -0.00045 -0.00120 -1.01257 D4 -1.15279 0.00000 -0.00086 -0.00056 -0.00142 -1.15421 D5 1.03214 -0.00001 -0.00076 -0.00061 -0.00138 1.03076 D6 -3.10548 0.00000 -0.00078 -0.00050 -0.00129 -3.10677 D7 3.04132 0.00000 -0.00082 -0.00052 -0.00134 3.03998 D8 -1.05693 0.00000 -0.00072 -0.00057 -0.00129 -1.05823 D9 1.08863 0.00000 -0.00074 -0.00046 -0.00121 1.08742 D10 0.98808 0.00000 -0.00043 -0.00054 -0.00097 0.98711 D11 -1.00333 0.00000 -0.00036 -0.00051 -0.00087 -1.00420 D12 3.11206 0.00000 -0.00041 -0.00057 -0.00098 3.11108 D13 -1.19740 0.00000 -0.00048 -0.00057 -0.00105 -1.19845 D14 3.09437 0.00000 -0.00041 -0.00053 -0.00094 3.09343 D15 0.92658 -0.00001 -0.00046 -0.00060 -0.00106 0.92552 D16 3.02184 0.00000 -0.00050 -0.00055 -0.00105 3.02080 D17 1.03043 0.00000 -0.00042 -0.00052 -0.00094 1.02949 D18 -1.13736 -0.00001 -0.00048 -0.00058 -0.00106 -1.13842 D19 -1.13367 0.00000 -0.00083 -0.00068 -0.00151 -1.13518 D20 3.07456 0.00000 -0.00076 -0.00056 -0.00132 3.07324 D21 0.94354 0.00000 -0.00076 -0.00061 -0.00137 0.94217 D22 1.04063 0.00000 -0.00074 -0.00068 -0.00142 1.03921 D23 -1.03433 0.00000 -0.00067 -0.00056 -0.00123 -1.03556 D24 3.11784 0.00000 -0.00068 -0.00061 -0.00129 3.11656 D25 3.01462 -0.00001 -0.00077 -0.00078 -0.00154 3.01307 D26 0.93966 0.00000 -0.00070 -0.00065 -0.00135 0.93831 D27 -1.19136 0.00000 -0.00070 -0.00070 -0.00141 -1.19277 D28 -1.10883 0.00000 -0.00054 0.00039 -0.00015 -1.10898 D29 3.12678 0.00000 -0.00054 0.00040 -0.00014 3.12664 D30 1.04892 0.00001 -0.00059 0.00051 -0.00008 1.04884 D31 -2.63971 0.00000 -0.00042 -0.00052 -0.00093 -2.64064 D32 1.08917 0.00000 -0.00073 -0.00060 -0.00134 1.08783 D33 -0.53164 0.00000 -0.00043 -0.00050 -0.00092 -0.53256 D34 -3.08595 0.00000 -0.00074 -0.00058 -0.00133 -3.08728 D35 1.50502 -0.00001 -0.00041 -0.00060 -0.00101 1.50401 D36 -1.04929 -0.00001 -0.00073 -0.00069 -0.00142 -1.05071 D37 0.80640 -0.00001 -0.00064 -0.00090 -0.00154 0.80485 D38 -1.29262 -0.00001 -0.00067 -0.00087 -0.00155 -1.29417 D39 2.90881 -0.00001 -0.00063 -0.00087 -0.00150 2.90731 D40 -2.89954 0.00000 -0.00035 -0.00079 -0.00114 -2.90068 D41 1.28462 0.00000 -0.00037 -0.00077 -0.00115 1.28348 D42 -0.79712 0.00000 -0.00034 -0.00077 -0.00110 -0.79822 D43 -0.40841 0.00001 0.00073 0.00109 0.00182 -0.40659 D44 -3.00741 0.00001 0.00043 0.00095 0.00138 -3.00603 D45 -1.72152 -0.00001 0.00093 -0.00062 0.00031 -1.72121 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006155 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-1.037453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724374 -1.340368 -1.773434 2 6 0 1.795511 -1.419382 -0.689084 3 1 0 1.594126 -2.451058 -0.400097 4 1 0 2.810972 -1.170035 -0.387533 5 6 0 0.796453 -0.487772 -0.021299 6 6 0 -0.624633 -0.743054 -0.556036 7 1 0 -0.846662 -1.796826 -0.385170 8 1 0 -0.594753 -0.601684 -1.647542 9 6 0 -1.712159 0.082268 0.050359 10 6 0 -3.103263 -0.427630 0.137683 11 1 0 -3.119946 -1.451874 0.508958 12 1 0 -3.605378 -0.419007 -0.840807 13 1 0 -3.696405 0.194472 0.808394 14 6 0 0.854392 -0.591465 1.495388 15 1 0 0.539182 -1.587340 1.805897 16 1 0 0.182315 0.131013 1.958195 17 1 0 1.869290 -0.433757 1.857929 18 8 0 1.043643 0.873847 -0.448836 19 8 0 2.325878 1.311990 -0.025365 20 1 0 2.115504 1.815967 0.767639 21 8 0 -1.644465 1.437116 -0.117907 22 1 0 -0.725639 1.674825 -0.288077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089550 0.000000 3 H 1.771059 1.090148 0.000000 4 H 1.769303 1.088241 1.766888 0.000000 5 C 2.158225 1.520510 2.152733 2.158216 0.000000 6 C 2.712319 2.516390 2.804369 3.466135 1.539676 7 H 2.957339 2.686243 2.526991 3.710951 2.132101 8 H 2.437181 2.701968 3.125299 3.675542 2.143151 9 C 4.142448 3.886577 4.189531 4.713675 2.573561 10 C 5.271768 5.066073 5.142852 5.983744 3.903419 11 H 5.356228 5.059454 4.903797 6.004908 4.068027 12 H 5.488621 5.494850 5.599848 6.476037 4.477995 13 H 6.197291 5.916765 6.037301 6.755596 4.619483 14 C 3.464523 2.518544 2.756475 2.776389 1.521331 15 H 3.778529 2.798481 2.593323 3.185327 2.147995 16 H 4.297437 3.466152 3.771186 3.755663 2.162974 17 H 3.745630 2.732064 3.040378 2.543809 2.164577 18 O 2.668464 2.425268 3.370519 2.702714 1.448412 19 O 3.233041 2.860455 3.851806 2.554785 2.361842 20 H 4.070932 3.562572 4.454542 3.276325 2.769392 21 O 4.669503 4.507689 5.068135 5.169221 3.110081 22 H 4.159355 4.011374 4.734635 4.539905 2.657962 6 7 8 9 10 6 C 0.000000 7 H 1.090379 0.000000 8 H 1.101028 1.756532 0.000000 9 C 1.493849 2.114183 2.144587 0.000000 10 C 2.593134 2.690785 3.083820 1.484180 0.000000 11 H 2.804143 2.467038 3.427815 2.132080 1.089586 12 H 3.011800 3.117132 3.122188 2.151681 1.099835 13 H 3.489471 3.675718 4.035558 2.127073 1.090267 14 C 2.533542 2.807664 3.460944 3.021458 4.187271 15 H 2.765142 2.601004 3.766107 3.307271 4.170764 16 H 2.781460 3.204172 3.760587 2.689097 3.797547 17 H 3.484616 3.777015 4.288127 4.044795 5.261708 18 O 2.325728 3.272584 2.509667 2.910368 4.385736 19 O 3.634603 4.456367 3.850154 4.221811 5.703370 20 H 3.976061 4.812034 4.361608 4.262770 5.715426 21 O 2.446458 3.341602 2.756516 1.366934 2.381322 22 H 2.434778 3.475117 2.654763 1.903680 3.202293 11 12 13 14 15 11 H 0.000000 12 H 1.767576 0.000000 13 H 1.769865 1.761960 0.000000 14 C 4.184341 5.037569 4.668984 0.000000 15 H 3.884535 5.054446 4.702134 1.089743 0.000000 16 H 3.938368 4.741682 4.046052 1.089887 1.761615 17 H 5.267709 6.103719 5.698523 1.089186 1.761434 18 O 4.864342 4.841334 4.950782 2.441918 3.375758 19 O 6.130370 6.232262 6.181577 2.846243 3.866771 20 H 6.177024 6.349071 6.034003 2.813495 3.891692 21 O 3.303977 2.795167 2.571509 3.600298 4.197221 22 H 4.017986 3.603129 3.495589 3.288360 4.077526 16 17 18 19 20 16 H 0.000000 17 H 1.781827 0.000000 18 O 2.662234 2.777173 0.000000 19 O 3.150250 2.608237 1.419656 0.000000 20 H 2.827316 2.512093 1.875176 0.962863 0.000000 21 O 3.058304 4.444161 2.766353 3.973392 3.881376 22 H 2.872885 3.973049 1.948787 3.084222 3.034230 21 22 21 O 0.000000 22 H 0.964211 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 1 0 1.733948 -1.381621 -1.727551 2 6 0 1.794349 -1.440323 -0.641261 3 1 0 1.585523 -2.465431 -0.334721 4 1 0 2.808002 -1.189721 -0.334707 5 6 0 0.793194 -0.491840 -0.000934 6 6 0 -0.623858 -0.751038 -0.544423 7 1 0 -0.852298 -1.800394 -0.355757 8 1 0 -0.582896 -0.630568 -1.638074 9 6 0 -1.713373 0.090396 0.035691 10 6 0 -3.107551 -0.411677 0.119239 11 1 0 -3.132439 -1.428597 0.509690 12 1 0 -3.600239 -0.419461 -0.864039 13 1 0 -3.704249 0.225640 0.772277 14 6 0 0.836150 -0.566943 1.517935 15 1 0 0.513461 -1.555352 1.844216 16 1 0 0.162966 0.167126 1.960452 17 1 0 1.848240 -0.406802 1.887198 18 8 0 1.050648 0.860316 -0.451808 19 8 0 2.330751 1.300830 -0.024366 20 1 0 2.115093 1.820700 0.756871 21 8 0 -1.637915 1.441493 -0.157575 22 1 0 -0.716433 1.671915 -0.323347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5822323 1.0593560 0.9113813 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 508.6578568037 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 = 508.6437021962 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 0.000037 0.000065 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.036633215 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001670 0.000002311 -0.000001876 2 6 -0.000006168 0.000007504 0.000000001 3 1 -0.000001322 -0.000005229 0.000002054 4 1 0.000004147 -0.000003143 0.000003488 5 6 -0.000004516 -0.000007342 -0.000005866 6 6 0.000006878 -0.000000751 0.000009071 7 1 -0.000003856 -0.000005632 0.000002728 8 1 -0.000001585 -0.000000190 -0.000004810 9 6 0.000010634 0.000013062 -0.000003041 10 6 -0.000013014 -0.000008003 -0.000000306 11 1 0.000000998 -0.000001751 -0.000001491 12 1 0.000000512 0.000007021 -0.000005379 13 1 -0.000000354 0.000000433 0.000003088 14 6 0.000000249 0.000006243 -0.000008603 15 1 0.000000491 -0.000005547 0.000001305 16 1 -0.000002166 0.000002500 -0.000000401 17 1 0.000005685 0.000002694 0.000005037 18 8 0.000004739 0.000001000 0.000000324 19 8 0.000004433 -0.000006515 -0.000003005 20 1 -0.000000418 0.000007759 0.000009645 21 8 0.000004763 -0.000011017 0.000000888 22 1 -0.000008456 0.000004593 -0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013062 RMS 0.000005271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013645 RMS 0.000004599 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 2 3 4 5 6 7 8 9 DE= -1.25D-07 DEPred=-1.04D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.15D-03 DXMaxT set to 3.60D-01 ITU= 0 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00183 0.00369 0.00529 0.00614 0.00796 Eigenvalues --- 0.00840 0.01024 0.01531 0.02328 0.04046 Eigenvalues --- 0.04361 0.05456 0.05535 0.05615 0.05669 Eigenvalues --- 0.05724 0.06718 0.07212 0.07315 0.07625 Eigenvalues --- 0.09815 0.13182 0.15674 0.15907 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16077 Eigenvalues --- 0.16174 0.16274 0.16463 0.16902 0.18547 Eigenvalues --- 0.22113 0.23610 0.26099 0.27449 0.29452 Eigenvalues --- 0.30319 0.30937 0.32890 0.32967 0.33602 Eigenvalues --- 0.34050 0.34093 0.34098 0.34142 0.34160 Eigenvalues --- 0.34215 0.34279 0.34355 0.34792 0.36646 Eigenvalues --- 0.37378 0.41017 0.50702 0.52094 0.54303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.22645027D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02237 0.01371 -0.03005 -0.00651 0.00047 Iteration 1 RMS(Cart)= 0.00028763 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R2 2.06008 0.00001 0.00000 0.00001 0.00001 2.06009 R3 2.05648 0.00000 0.00000 0.00001 0.00000 2.05648 R4 2.87335 -0.00001 0.00000 -0.00002 -0.00002 2.87333 R5 2.90957 0.00000 0.00000 0.00000 0.00000 2.90957 R6 2.87490 0.00000 0.00000 -0.00002 -0.00002 2.87488 R7 2.73710 0.00000 0.00001 0.00002 0.00003 2.73713 R8 2.06052 0.00001 0.00000 0.00002 0.00001 2.06053 R9 2.08064 0.00000 0.00000 0.00001 0.00001 2.08065 R10 2.82297 0.00000 0.00000 -0.00001 -0.00001 2.82296 R11 2.80469 0.00001 -0.00001 0.00003 0.00003 2.80472 R12 2.58313 -0.00001 0.00001 -0.00001 0.00000 2.58313 R13 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R14 2.07839 0.00000 -0.00001 0.00001 0.00000 2.07839 R15 2.06031 0.00000 0.00000 0.00001 0.00000 2.06031 R16 2.05932 0.00001 0.00000 0.00001 0.00001 2.05932 R17 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R18 2.05826 0.00001 -0.00001 0.00002 0.00001 2.05827 R19 2.68276 0.00001 0.00000 0.00002 0.00002 2.68278 R20 1.81955 0.00001 -0.00001 0.00001 0.00000 1.81955 R21 1.82210 -0.00001 0.00000 -0.00002 -0.00002 1.82207 A1 1.89694 0.00000 0.00000 0.00000 0.00000 1.89695 A2 1.89661 0.00000 0.00000 0.00002 0.00002 1.89663 A3 1.92811 0.00000 0.00001 -0.00002 -0.00001 1.92810 A4 1.89205 0.00000 0.00000 -0.00002 -0.00002 1.89203 A5 1.91987 0.00000 0.00000 0.00000 0.00000 1.91987 A6 1.92946 0.00000 -0.00001 0.00002 0.00001 1.92947 A7 1.93085 -0.00001 0.00000 -0.00003 -0.00002 1.93083 A8 1.95095 0.00000 0.00000 0.00001 0.00001 1.95096 A9 1.91156 0.00000 -0.00001 -0.00001 -0.00001 1.91155 A10 1.94991 0.00000 0.00001 0.00003 0.00003 1.94994 A11 1.78326 0.00001 -0.00001 0.00006 0.00005 1.78331 A12 1.93034 -0.00001 0.00000 -0.00006 -0.00006 1.93029 A13 1.86895 0.00000 0.00000 0.00000 0.00000 1.86894 A14 1.87336 0.00000 0.00000 0.00001 0.00001 1.87336 A15 2.02567 0.00001 0.00000 0.00005 0.00005 2.02572 A16 1.85976 0.00000 -0.00001 -0.00001 -0.00002 1.85975 A17 1.89872 -0.00001 0.00000 -0.00004 -0.00004 1.89868 A18 1.92969 0.00000 0.00001 -0.00001 0.00000 1.92969 A19 2.11347 -0.00001 0.00001 -0.00001 0.00000 2.11346 A20 2.05057 0.00001 0.00001 0.00003 0.00003 2.05060 A21 1.97597 -0.00001 0.00001 -0.00005 -0.00005 1.97592 A22 1.93623 0.00000 0.00000 0.00001 0.00001 1.93624 A23 1.95289 -0.00001 0.00000 -0.00005 -0.00005 1.95284 A24 1.92845 0.00000 0.00000 0.00001 0.00001 1.92846 A25 1.87920 0.00000 0.00000 0.00004 0.00004 1.87923 A26 1.89486 0.00000 0.00000 0.00000 0.00000 1.89487 A27 1.86969 0.00000 0.00000 0.00000 0.00000 1.86968 A28 1.91276 0.00000 0.00000 0.00000 -0.00001 1.91276 A29 1.93336 0.00000 0.00001 -0.00001 -0.00001 1.93335 A30 1.93634 0.00000 0.00000 0.00002 0.00002 1.93636 A31 1.88224 0.00000 -0.00001 0.00000 -0.00001 1.88223 A32 1.88284 0.00000 0.00001 0.00001 0.00002 1.88286 A33 1.91481 0.00000 0.00000 -0.00002 -0.00002 1.91479 A34 1.93502 0.00000 0.00000 -0.00004 -0.00004 1.93498 A35 1.78224 0.00000 0.00000 0.00001 0.00001 1.78225 A36 1.88943 0.00001 0.00002 0.00007 0.00009 1.88952 D1 0.93999 0.00000 -0.00011 0.00013 0.00002 0.94001 D2 3.12496 0.00000 -0.00010 0.00015 0.00006 3.12502 D3 -1.01257 0.00000 -0.00010 0.00008 -0.00002 -1.01259 D4 -1.15421 0.00000 -0.00011 0.00014 0.00003 -1.15419 D5 1.03076 0.00000 -0.00010 0.00016 0.00006 1.03082 D6 -3.10677 0.00000 -0.00010 0.00009 -0.00002 -3.10679 D7 3.03998 0.00000 -0.00011 0.00015 0.00005 3.04003 D8 -1.05823 0.00000 -0.00010 0.00017 0.00008 -1.05815 D9 1.08742 0.00000 -0.00010 0.00010 0.00000 1.08742 D10 0.98711 0.00000 -0.00005 -0.00001 -0.00006 0.98705 D11 -1.00420 0.00000 -0.00004 -0.00001 -0.00004 -1.00424 D12 3.11108 0.00000 -0.00005 -0.00004 -0.00009 3.11099 D13 -1.19845 0.00000 -0.00006 -0.00003 -0.00008 -1.19853 D14 3.09343 0.00000 -0.00005 -0.00002 -0.00007 3.09336 D15 0.92552 0.00000 -0.00005 -0.00005 -0.00011 0.92541 D16 3.02080 0.00000 -0.00006 0.00000 -0.00006 3.02074 D17 1.02949 0.00000 -0.00005 0.00001 -0.00004 1.02945 D18 -1.13842 0.00000 -0.00006 -0.00003 -0.00008 -1.13851 D19 -1.13518 0.00000 -0.00011 0.00014 0.00003 -1.13515 D20 3.07324 0.00000 -0.00010 0.00015 0.00004 3.07329 D21 0.94217 0.00000 -0.00010 0.00016 0.00006 0.94223 D22 1.03921 0.00000 -0.00010 0.00013 0.00003 1.03924 D23 -1.03556 0.00000 -0.00009 0.00014 0.00005 -1.03551 D24 3.11656 0.00000 -0.00009 0.00016 0.00006 3.11662 D25 3.01307 0.00000 -0.00011 0.00018 0.00008 3.01315 D26 0.93831 0.00000 -0.00010 0.00019 0.00009 0.93840 D27 -1.19277 0.00000 -0.00010 0.00021 0.00011 -1.19266 D28 -1.10898 0.00000 -0.00006 -0.00026 -0.00031 -1.10929 D29 3.12664 0.00000 -0.00005 -0.00025 -0.00031 3.12633 D30 1.04884 0.00000 -0.00006 -0.00029 -0.00035 1.04849 D31 -2.64064 0.00000 -0.00006 -0.00020 -0.00026 -2.64090 D32 1.08783 0.00000 -0.00010 -0.00011 -0.00021 1.08762 D33 -0.53256 0.00000 -0.00006 -0.00021 -0.00027 -0.53283 D34 -3.08728 0.00000 -0.00010 -0.00012 -0.00022 -3.08749 D35 1.50401 -0.00001 -0.00006 -0.00025 -0.00031 1.50370 D36 -1.05071 0.00000 -0.00010 -0.00016 -0.00026 -1.05097 D37 0.80485 0.00000 -0.00010 -0.00043 -0.00053 0.80433 D38 -1.29417 -0.00001 -0.00010 -0.00044 -0.00055 -1.29472 D39 2.90731 0.00000 -0.00010 -0.00042 -0.00051 2.90680 D40 -2.90068 0.00000 -0.00006 -0.00049 -0.00055 -2.90123 D41 1.28348 0.00000 -0.00006 -0.00051 -0.00057 1.28291 D42 -0.79822 0.00000 -0.00005 -0.00048 -0.00053 -0.79876 D43 -0.40659 0.00000 0.00011 0.00025 0.00036 -0.40623 D44 -3.00603 0.00000 0.00007 0.00032 0.00040 -3.00563 D45 -1.72121 0.00000 0.00012 -0.00037 -0.00025 -1.72146 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.315835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(6,8) 1.101 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4938 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4842 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3669 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0998 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0903 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4197 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9629 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9642 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6867 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.668 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4724 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4067 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0007 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5502 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6298 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.781 -DE/DX = 0.0 ! ! A9 A(2,5,18) 109.5245 -DE/DX = 0.0 ! ! A10 A(6,5,14) 111.7215 -DE/DX = 0.0 ! ! A11 A(6,5,18) 102.1733 -DE/DX = 0.0 ! ! A12 A(14,5,18) 110.6006 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0828 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3354 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0622 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5566 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7889 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.563 -DE/DX = 0.0 ! ! A19 A(6,9,10) 121.0926 -DE/DX = 0.0 ! ! A20 A(6,9,21) 117.4887 -DE/DX = 0.0 ! ! A21 A(10,9,21) 113.2147 -DE/DX = 0.0 ! ! A22 A(9,10,11) 110.9376 -DE/DX = 0.0 ! ! A23 A(9,10,12) 111.8926 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.4922 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.67 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.5677 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.1253 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.5932 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.7735 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.9441 -DE/DX = 0.0 ! ! A31 A(15,14,16) 107.8443 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.8787 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.7103 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.8686 -DE/DX = 0.0 ! ! A35 A(18,19,20) 102.1148 -DE/DX = 0.0 ! ! A36 A(9,21,22) 108.2563 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.8574 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) 179.0472 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -58.0162 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.1314 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 59.0584 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) -178.005 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.1781 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -60.6321 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 62.3045 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.5572 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.5361 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 178.2516 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -68.6662 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) 177.2404 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 53.0281 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 173.0789 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 58.9855 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -65.2268 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -65.0409 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 176.0837 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 53.9822 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 59.5424 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -59.333 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 178.5655 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) 172.6363 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 53.7609 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -68.3406 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) -63.5397 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 179.143 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) 60.094 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -151.2973 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 62.3283 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -30.5134 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) -176.8879 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 86.1732 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -60.2012 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 46.1148 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -74.1505 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 166.5767 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -166.1967 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 73.5379 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -45.7349 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -23.2959 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) -172.2327 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) -98.618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724374 -1.340368 -1.773434 2 6 0 1.795511 -1.419382 -0.689084 3 1 0 1.594126 -2.451058 -0.400097 4 1 0 2.810972 -1.170035 -0.387533 5 6 0 0.796453 -0.487772 -0.021299 6 6 0 -0.624633 -0.743054 -0.556036 7 1 0 -0.846662 -1.796826 -0.385170 8 1 0 -0.594753 -0.601684 -1.647542 9 6 0 -1.712159 0.082268 0.050359 10 6 0 -3.103263 -0.427630 0.137683 11 1 0 -3.119946 -1.451874 0.508958 12 1 0 -3.605378 -0.419007 -0.840807 13 1 0 -3.696405 0.194472 0.808394 14 6 0 0.854392 -0.591465 1.495388 15 1 0 0.539182 -1.587340 1.805897 16 1 0 0.182315 0.131013 1.958195 17 1 0 1.869290 -0.433757 1.857929 18 8 0 1.043643 0.873847 -0.448836 19 8 0 2.325878 1.311990 -0.025365 20 1 0 2.115504 1.815967 0.767639 21 8 0 -1.644465 1.437116 -0.117907 22 1 0 -0.725639 1.674825 -0.288077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089550 0.000000 3 H 1.771059 1.090148 0.000000 4 H 1.769303 1.088241 1.766888 0.000000 5 C 2.158225 1.520510 2.152733 2.158216 0.000000 6 C 2.712319 2.516390 2.804369 3.466135 1.539676 7 H 2.957339 2.686243 2.526991 3.710951 2.132101 8 H 2.437181 2.701968 3.125299 3.675542 2.143151 9 C 4.142448 3.886577 4.189531 4.713675 2.573561 10 C 5.271768 5.066073 5.142852 5.983744 3.903419 11 H 5.356228 5.059454 4.903797 6.004908 4.068027 12 H 5.488621 5.494850 5.599848 6.476037 4.477995 13 H 6.197291 5.916765 6.037301 6.755596 4.619483 14 C 3.464523 2.518544 2.756475 2.776389 1.521331 15 H 3.778529 2.798481 2.593323 3.185327 2.147995 16 H 4.297437 3.466152 3.771186 3.755663 2.162974 17 H 3.745630 2.732064 3.040378 2.543809 2.164577 18 O 2.668464 2.425268 3.370519 2.702714 1.448412 19 O 3.233041 2.860455 3.851806 2.554785 2.361842 20 H 4.070932 3.562572 4.454542 3.276325 2.769392 21 O 4.669503 4.507689 5.068135 5.169221 3.110081 22 H 4.159355 4.011374 4.734635 4.539905 2.657962 6 7 8 9 10 6 C 0.000000 7 H 1.090379 0.000000 8 H 1.101028 1.756532 0.000000 9 C 1.493849 2.114183 2.144587 0.000000 10 C 2.593134 2.690785 3.083820 1.484180 0.000000 11 H 2.804143 2.467038 3.427815 2.132080 1.089586 12 H 3.011800 3.117132 3.122188 2.151681 1.099835 13 H 3.489471 3.675718 4.035558 2.127073 1.090267 14 C 2.533542 2.807664 3.460944 3.021458 4.187271 15 H 2.765142 2.601004 3.766107 3.307271 4.170764 16 H 2.781460 3.204172 3.760587 2.689097 3.797547 17 H 3.484616 3.777015 4.288127 4.044795 5.261708 18 O 2.325728 3.272584 2.509667 2.910368 4.385736 19 O 3.634603 4.456367 3.850154 4.221811 5.703370 20 H 3.976061 4.812034 4.361608 4.262770 5.715426 21 O 2.446458 3.341602 2.756516 1.366934 2.381322 22 H 2.434778 3.475117 2.654763 1.903680 3.202293 11 12 13 14 15 11 H 0.000000 12 H 1.767576 0.000000 13 H 1.769865 1.761960 0.000000 14 C 4.184341 5.037569 4.668984 0.000000 15 H 3.884535 5.054446 4.702134 1.089743 0.000000 16 H 3.938368 4.741682 4.046052 1.089887 1.761615 17 H 5.267709 6.103719 5.698523 1.089186 1.761434 18 O 4.864342 4.841334 4.950782 2.441918 3.375758 19 O 6.130370 6.232262 6.181577 2.846243 3.866771 20 H 6.177024 6.349071 6.034003 2.813495 3.891692 21 O 3.303977 2.795167 2.571509 3.600298 4.197221 22 H 4.017986 3.603129 3.495589 3.288360 4.077526 16 17 18 19 20 16 H 0.000000 17 H 1.781827 0.000000 18 O 2.662234 2.777173 0.000000 19 O 3.150250 2.608237 1.419656 0.000000 20 H 2.827316 2.512093 1.875176 0.962863 0.000000 21 O 3.058304 4.444161 2.766353 3.973392 3.881376 22 H 2.872885 3.973049 1.948787 3.084222 3.034230 21 22 21 O 0.000000 22 H 0.964211 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 1 0 1.733948 -1.381621 -1.727551 2 6 0 1.794349 -1.440323 -0.641261 3 1 0 1.585523 -2.465431 -0.334721 4 1 0 2.808002 -1.189721 -0.334707 5 6 0 0.793194 -0.491840 -0.000934 6 6 0 -0.623858 -0.751038 -0.544423 7 1 0 -0.852298 -1.800394 -0.355757 8 1 0 -0.582896 -0.630568 -1.638074 9 6 0 -1.713373 0.090396 0.035691 10 6 0 -3.107551 -0.411677 0.119239 11 1 0 -3.132439 -1.428597 0.509690 12 1 0 -3.600239 -0.419461 -0.864039 13 1 0 -3.704249 0.225640 0.772277 14 6 0 0.836150 -0.566943 1.517935 15 1 0 0.513461 -1.555352 1.844216 16 1 0 0.162966 0.167126 1.960452 17 1 0 1.848240 -0.406802 1.887198 18 8 0 1.050648 0.860316 -0.451808 19 8 0 2.330751 1.300830 -0.024366 20 1 0 2.115093 1.820700 0.756871 21 8 0 -1.637915 1.441493 -0.157575 22 1 0 -0.716433 1.671915 -0.323347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5822323 1.0593560 0.9113813 ********************************************************************** 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 -- -19.32422 -19.32072 -19.26522 -10.35952 -10.32824 Alpha occ. eigenvalues -- -10.29491 -10.28220 -10.27833 -10.27378 -1.24775 Alpha occ. eigenvalues -- -1.14917 -1.03166 -0.90380 -0.85901 -0.80225 Alpha occ. eigenvalues -- -0.79932 -0.69300 -0.67397 -0.62853 -0.59325 Alpha occ. eigenvalues -- -0.58516 -0.56234 -0.53612 -0.53020 -0.50593 Alpha occ. eigenvalues -- -0.50011 -0.48088 -0.47920 -0.47240 -0.46399 Alpha occ. eigenvalues -- -0.45077 -0.43761 -0.43584 -0.41519 -0.38815 Alpha occ. eigenvalues -- -0.36981 -0.23185 Alpha virt. eigenvalues -- 0.02724 0.03205 0.03603 0.03991 0.05092 Alpha virt. eigenvalues -- 0.05321 0.05409 0.05938 0.06115 0.07472 Alpha virt. eigenvalues -- 0.07499 0.08000 0.08170 0.09449 0.10503 Alpha virt. eigenvalues -- 0.11070 0.11199 0.11710 0.11990 0.12038 Alpha virt. eigenvalues -- 0.12670 0.13490 0.13566 0.13977 0.14260 Alpha virt. eigenvalues -- 0.14822 0.15143 0.15495 0.16191 0.16411 Alpha virt. eigenvalues -- 0.16911 0.17325 0.17704 0.18172 0.18634 Alpha virt. eigenvalues -- 0.19942 0.20148 0.20889 0.21133 0.21712 Alpha virt. eigenvalues -- 0.21878 0.22225 0.23156 0.23637 0.24059 Alpha virt. eigenvalues -- 0.24388 0.24793 0.25177 0.25548 0.26586 Alpha virt. eigenvalues -- 0.26764 0.27149 0.27596 0.28200 0.28801 Alpha virt. eigenvalues -- 0.29944 0.30321 0.30481 0.30809 0.30997 Alpha virt. eigenvalues -- 0.31516 0.32006 0.32688 0.33937 0.34219 Alpha virt. eigenvalues -- 0.34569 0.34688 0.34994 0.35662 0.35975 Alpha virt. eigenvalues -- 0.36352 0.36815 0.37265 0.37514 0.37671 Alpha virt. eigenvalues -- 0.37913 0.38319 0.38950 0.39128 0.39865 Alpha virt. eigenvalues -- 0.40103 0.40935 0.41168 0.41674 0.41888 Alpha virt. eigenvalues -- 0.42442 0.42585 0.43236 0.43425 0.44514 Alpha virt. eigenvalues -- 0.45077 0.46169 0.46273 0.46460 0.46646 Alpha virt. eigenvalues -- 0.47092 0.47522 0.47875 0.48257 0.48650 Alpha virt. eigenvalues -- 0.49005 0.49062 0.49968 0.50380 0.51048 Alpha virt. eigenvalues -- 0.51618 0.51750 0.52092 0.52878 0.52941 Alpha virt. eigenvalues -- 0.53550 0.54223 0.54780 0.55218 0.56136 Alpha virt. eigenvalues -- 0.56230 0.57064 0.57503 0.58009 0.58667 Alpha virt. eigenvalues -- 0.59329 0.59835 0.60482 0.60975 0.61359 Alpha virt. eigenvalues -- 0.61946 0.62439 0.62867 0.63361 0.64298 Alpha virt. eigenvalues -- 0.65480 0.66090 0.66818 0.67638 0.68244 Alpha virt. eigenvalues -- 0.68525 0.69308 0.69738 0.70944 0.71782 Alpha virt. eigenvalues -- 0.72677 0.73091 0.73550 0.73962 0.75051 Alpha virt. eigenvalues -- 0.75561 0.75968 0.76355 0.76660 0.77469 Alpha virt. eigenvalues -- 0.78444 0.78653 0.79542 0.79733 0.81133 Alpha virt. eigenvalues -- 0.81455 0.82500 0.82581 0.84024 0.84311 Alpha virt. eigenvalues -- 0.84606 0.84752 0.85332 0.85918 0.86800 Alpha virt. eigenvalues -- 0.86997 0.87707 0.88729 0.89438 0.89688 Alpha virt. eigenvalues -- 0.89925 0.90349 0.90817 0.91430 0.92316 Alpha virt. eigenvalues -- 0.92831 0.93664 0.94490 0.94959 0.95193 Alpha virt. eigenvalues -- 0.96024 0.96343 0.97053 0.97815 0.98547 Alpha virt. eigenvalues -- 0.98917 0.99677 1.00275 1.00551 1.01115 Alpha virt. eigenvalues -- 1.01479 1.01804 1.02240 1.03318 1.03649 Alpha virt. eigenvalues -- 1.04398 1.05239 1.05342 1.06667 1.06819 Alpha virt. eigenvalues -- 1.07459 1.07927 1.08730 1.09769 1.10741 Alpha virt. eigenvalues -- 1.11143 1.11938 1.12417 1.12563 1.13567 Alpha virt. eigenvalues -- 1.13874 1.15163 1.16636 1.16811 1.17354 Alpha virt. eigenvalues -- 1.17760 1.18023 1.18517 1.19724 1.20276 Alpha virt. eigenvalues -- 1.20657 1.21572 1.21798 1.23555 1.24285 Alpha virt. eigenvalues -- 1.24515 1.25571 1.25839 1.26764 1.27409 Alpha virt. eigenvalues -- 1.28149 1.29421 1.30232 1.30630 1.31282 Alpha virt. eigenvalues -- 1.31908 1.32731 1.33011 1.33425 1.34332 Alpha virt. eigenvalues -- 1.35198 1.35683 1.36471 1.38218 1.39049 Alpha virt. eigenvalues -- 1.39074 1.39810 1.40401 1.41058 1.41962 Alpha virt. eigenvalues -- 1.43163 1.43268 1.44194 1.44758 1.45920 Alpha virt. eigenvalues -- 1.46049 1.47034 1.47696 1.48389 1.48682 Alpha virt. eigenvalues -- 1.49777 1.50663 1.51107 1.51710 1.52457 Alpha virt. eigenvalues -- 1.53094 1.53571 1.53763 1.54674 1.56001 Alpha virt. eigenvalues -- 1.56696 1.57135 1.57922 1.58508 1.58788 Alpha virt. eigenvalues -- 1.59528 1.60482 1.61172 1.61649 1.62107 Alpha virt. eigenvalues -- 1.62437 1.63055 1.64024 1.64620 1.65129 Alpha virt. eigenvalues -- 1.65321 1.65815 1.66979 1.67353 1.68713 Alpha virt. eigenvalues -- 1.69187 1.69853 1.70910 1.71629 1.72700 Alpha virt. eigenvalues -- 1.72870 1.73638 1.74829 1.75103 1.75423 Alpha virt. eigenvalues -- 1.76118 1.77251 1.78255 1.78885 1.80357 Alpha virt. eigenvalues -- 1.80696 1.80990 1.82300 1.82661 1.83467 Alpha virt. eigenvalues -- 1.84586 1.85630 1.86296 1.86939 1.88071 Alpha virt. eigenvalues -- 1.89161 1.89982 1.90718 1.91770 1.92030 Alpha virt. eigenvalues -- 1.93672 1.93828 1.94455 1.95167 1.96572 Alpha virt. eigenvalues -- 1.97118 1.98980 1.99464 2.00032 2.01954 Alpha virt. eigenvalues -- 2.02273 2.03322 2.04869 2.04974 2.06084 Alpha virt. eigenvalues -- 2.06988 2.07247 2.08217 2.09499 2.10355 Alpha virt. eigenvalues -- 2.10964 2.12316 2.12660 2.14038 2.15192 Alpha virt. eigenvalues -- 2.16609 2.17381 2.18357 2.19373 2.20282 Alpha virt. eigenvalues -- 2.21061 2.22537 2.22817 2.24326 2.25904 Alpha virt. eigenvalues -- 2.27376 2.27821 2.29036 2.29440 2.30107 Alpha virt. eigenvalues -- 2.31474 2.33688 2.35669 2.37173 2.37277 Alpha virt. eigenvalues -- 2.38527 2.39363 2.40622 2.43552 2.44094 Alpha virt. eigenvalues -- 2.45231 2.45977 2.46808 2.47862 2.49434 Alpha virt. eigenvalues -- 2.51150 2.51844 2.53347 2.55827 2.56262 Alpha virt. eigenvalues -- 2.57531 2.61379 2.61994 2.62475 2.67407 Alpha virt. eigenvalues -- 2.67887 2.68072 2.69156 2.70634 2.73653 Alpha virt. eigenvalues -- 2.74799 2.76114 2.77902 2.79009 2.80998 Alpha virt. eigenvalues -- 2.82833 2.84562 2.87276 2.88793 2.92433 Alpha virt. eigenvalues -- 2.95421 2.96398 2.98308 2.99749 3.01604 Alpha virt. eigenvalues -- 3.03844 3.05241 3.06511 3.09043 3.10844 Alpha virt. eigenvalues -- 3.12563 3.12814 3.14991 3.15700 3.19087 Alpha virt. eigenvalues -- 3.19992 3.23395 3.25476 3.27699 3.29510 Alpha virt. eigenvalues -- 3.29696 3.32074 3.33878 3.35602 3.36798 Alpha virt. eigenvalues -- 3.37203 3.39336 3.40538 3.42511 3.42737 Alpha virt. eigenvalues -- 3.44233 3.44840 3.45224 3.46938 3.47839 Alpha virt. eigenvalues -- 3.48841 3.50241 3.52493 3.53023 3.54566 Alpha virt. eigenvalues -- 3.55401 3.56268 3.57026 3.58734 3.59326 Alpha virt. eigenvalues -- 3.61161 3.61687 3.62162 3.62667 3.64078 Alpha virt. eigenvalues -- 3.65276 3.66480 3.67434 3.67769 3.69392 Alpha virt. eigenvalues -- 3.70177 3.71086 3.71958 3.72831 3.74545 Alpha virt. eigenvalues -- 3.75432 3.76474 3.76842 3.78821 3.79806 Alpha virt. eigenvalues -- 3.80935 3.81947 3.82352 3.83713 3.84504 Alpha virt. eigenvalues -- 3.85279 3.86506 3.87311 3.88833 3.89544 Alpha virt. eigenvalues -- 3.91343 3.92611 3.93315 3.95522 3.95842 Alpha virt. eigenvalues -- 3.97097 3.99319 4.00082 4.00661 4.01644 Alpha virt. eigenvalues -- 4.02394 4.03349 4.05108 4.05921 4.06772 Alpha virt. eigenvalues -- 4.08571 4.09959 4.10678 4.11904 4.13577 Alpha virt. eigenvalues -- 4.13964 4.14847 4.15773 4.16285 4.19450 Alpha virt. eigenvalues -- 4.20132 4.21844 4.22692 4.23706 4.25992 Alpha virt. eigenvalues -- 4.26287 4.27283 4.27866 4.31062 4.31607 Alpha virt. eigenvalues -- 4.31966 4.33777 4.35132 4.36311 4.38207 Alpha virt. eigenvalues -- 4.40521 4.41125 4.42045 4.43326 4.43486 Alpha virt. eigenvalues -- 4.46484 4.48301 4.48878 4.50594 4.51375 Alpha virt. eigenvalues -- 4.52507 4.54630 4.55604 4.56645 4.57092 Alpha virt. eigenvalues -- 4.58953 4.59522 4.60845 4.61744 4.63595 Alpha virt. eigenvalues -- 4.63947 4.65791 4.66407 4.67744 4.69842 Alpha virt. eigenvalues -- 4.69949 4.72774 4.74061 4.74347 4.76790 Alpha virt. eigenvalues -- 4.79751 4.80455 4.81955 4.82647 4.83258 Alpha virt. eigenvalues -- 4.86414 4.87596 4.88716 4.90940 4.91907 Alpha virt. eigenvalues -- 4.93424 4.96574 4.99095 5.00650 5.02027 Alpha virt. eigenvalues -- 5.02215 5.03768 5.06838 5.07700 5.08871 Alpha virt. eigenvalues -- 5.09522 5.11674 5.14109 5.14899 5.15678 Alpha virt. eigenvalues -- 5.17394 5.18512 5.18996 5.20099 5.20410 Alpha virt. eigenvalues -- 5.21974 5.23293 5.24530 5.25454 5.27955 Alpha virt. eigenvalues -- 5.29226 5.30610 5.31561 5.33412 5.34653 Alpha virt. eigenvalues -- 5.36432 5.37303 5.39618 5.40460 5.42083 Alpha virt. eigenvalues -- 5.44495 5.45775 5.48396 5.50555 5.51851 Alpha virt. eigenvalues -- 5.52655 5.56282 5.57184 5.57722 5.61202 Alpha virt. eigenvalues -- 5.63759 5.65101 5.69450 5.73939 5.78156 Alpha virt. eigenvalues -- 5.81496 5.84065 5.84377 5.87507 5.89636 Alpha virt. eigenvalues -- 5.91935 5.92995 5.94730 5.96487 5.98973 Alpha virt. eigenvalues -- 6.02329 6.04692 6.05821 6.07551 6.09909 Alpha virt. eigenvalues -- 6.13992 6.22116 6.31866 6.34457 6.38404 Alpha virt. eigenvalues -- 6.46271 6.51128 6.51931 6.52866 6.54856 Alpha virt. eigenvalues -- 6.60197 6.62657 6.65358 6.67162 6.69825 Alpha virt. eigenvalues -- 6.70375 6.72783 6.74941 6.75211 6.78275 Alpha virt. eigenvalues -- 6.82715 6.87193 6.95127 6.96707 6.97503 Alpha virt. eigenvalues -- 6.99912 7.03988 7.05699 7.08886 7.11723 Alpha virt. eigenvalues -- 7.13004 7.17653 7.23227 7.33038 7.34399 Alpha virt. eigenvalues -- 7.35729 7.40266 7.45364 7.52996 7.65168 Alpha virt. eigenvalues -- 7.72994 7.81099 7.86437 7.97081 8.23176 Alpha virt. eigenvalues -- 8.28008 8.44824 15.57814 15.82559 15.96380 Alpha virt. eigenvalues -- 16.55252 17.37592 17.62940 18.01335 19.09305 Alpha virt. eigenvalues -- 19.80290 Beta occ. eigenvalues -- -19.32424 -19.32070 -19.26164 -10.35903 -10.31733 Beta occ. eigenvalues -- -10.29540 -10.28210 -10.27835 -10.27434 -1.24768 Beta occ. eigenvalues -- -1.13812 -1.03131 -0.90016 -0.84861 -0.80155 Beta occ. eigenvalues -- -0.79740 -0.68732 -0.66670 -0.62648 -0.58872 Beta occ. eigenvalues -- -0.57967 -0.55683 -0.53085 -0.52241 -0.49938 Beta occ. eigenvalues -- -0.49168 -0.47945 -0.47842 -0.46996 -0.45982 Beta occ. eigenvalues -- -0.44841 -0.43205 -0.42015 -0.40703 -0.38693 Beta occ. eigenvalues -- -0.36898 Beta virt. eigenvalues -- 0.02702 0.03358 0.03798 0.04242 0.04850 Beta virt. eigenvalues -- 0.05322 0.05655 0.06226 0.06289 0.06628 Beta virt. eigenvalues -- 0.07697 0.08047 0.08238 0.08864 0.09531 Beta virt. eigenvalues -- 0.10719 0.11244 0.11598 0.12035 0.12174 Beta virt. eigenvalues -- 0.12240 0.12900 0.13678 0.13789 0.14206 Beta virt. eigenvalues -- 0.14594 0.15038 0.15447 0.15724 0.16404 Beta virt. eigenvalues -- 0.16863 0.17194 0.17536 0.17957 0.18411 Beta virt. eigenvalues -- 0.18835 0.20257 0.20387 0.21152 0.21367 Beta virt. eigenvalues -- 0.22032 0.22041 0.22342 0.23384 0.23916 Beta virt. eigenvalues -- 0.24307 0.24626 0.25111 0.25415 0.25931 Beta virt. eigenvalues -- 0.26709 0.27035 0.27645 0.27833 0.28398 Beta virt. eigenvalues -- 0.29060 0.30318 0.30548 0.30630 0.31205 Beta virt. eigenvalues -- 0.31217 0.31812 0.32284 0.32998 0.34132 Beta virt. eigenvalues -- 0.34385 0.34792 0.34963 0.35293 0.35833 Beta virt. eigenvalues -- 0.36113 0.36476 0.37102 0.37494 0.37544 Beta virt. eigenvalues -- 0.37977 0.38081 0.38479 0.39100 0.39415 Beta virt. eigenvalues -- 0.39972 0.40265 0.41135 0.41332 0.41835 Beta virt. eigenvalues -- 0.42045 0.42614 0.42996 0.43472 0.43781 Beta virt. eigenvalues -- 0.44799 0.45253 0.46344 0.46410 0.46558 Beta virt. eigenvalues -- 0.46841 0.47178 0.47732 0.48034 0.48434 Beta virt. eigenvalues -- 0.48838 0.49115 0.49156 0.50186 0.50478 Beta virt. eigenvalues -- 0.51234 0.51794 0.51867 0.52242 0.53049 Beta virt. eigenvalues -- 0.53071 0.53671 0.54338 0.54941 0.55390 Beta virt. eigenvalues -- 0.56262 0.56334 0.57233 0.57645 0.58161 Beta virt. eigenvalues -- 0.58752 0.59403 0.59890 0.60663 0.61057 Beta virt. eigenvalues -- 0.61506 0.62034 0.62601 0.63118 0.63446 Beta virt. eigenvalues -- 0.64318 0.65650 0.66129 0.66884 0.67839 Beta virt. eigenvalues -- 0.68357 0.68785 0.69343 0.69782 0.71048 Beta virt. eigenvalues -- 0.71885 0.72716 0.73112 0.73715 0.73996 Beta virt. eigenvalues -- 0.75082 0.75617 0.75916 0.76511 0.76742 Beta virt. eigenvalues -- 0.77535 0.78600 0.78766 0.79713 0.79853 Beta virt. eigenvalues -- 0.81192 0.81720 0.82547 0.82854 0.84079 Beta virt. eigenvalues -- 0.84374 0.84678 0.84852 0.85409 0.86030 Beta virt. eigenvalues -- 0.86854 0.87055 0.87841 0.88858 0.89547 Beta virt. eigenvalues -- 0.89753 0.90014 0.90394 0.90853 0.91475 Beta virt. eigenvalues -- 0.92443 0.92959 0.93723 0.94566 0.94934 Beta virt. eigenvalues -- 0.95264 0.96102 0.96483 0.97091 0.97889 Beta virt. eigenvalues -- 0.98630 0.98993 0.99902 1.00359 1.00606 Beta virt. eigenvalues -- 1.01180 1.01547 1.01884 1.02253 1.03454 Beta virt. eigenvalues -- 1.03755 1.04519 1.05311 1.05417 1.06765 Beta virt. eigenvalues -- 1.06895 1.07496 1.07988 1.08841 1.09819 Beta virt. eigenvalues -- 1.10817 1.11185 1.12052 1.12522 1.12631 Beta virt. eigenvalues -- 1.13561 1.13990 1.15254 1.16761 1.16927 Beta virt. eigenvalues -- 1.17442 1.17792 1.18071 1.18564 1.19795 Beta virt. eigenvalues -- 1.20286 1.20734 1.21667 1.21860 1.23815 Beta virt. eigenvalues -- 1.24365 1.24522 1.25587 1.25813 1.26885 Beta virt. eigenvalues -- 1.27476 1.28242 1.29489 1.30306 1.30712 Beta virt. eigenvalues -- 1.31261 1.31998 1.32818 1.33049 1.33419 Beta virt. eigenvalues -- 1.34391 1.35246 1.35702 1.36589 1.38277 Beta virt. eigenvalues -- 1.39102 1.39361 1.39852 1.40419 1.41159 Beta virt. eigenvalues -- 1.42105 1.43216 1.43320 1.44281 1.44827 Beta virt. eigenvalues -- 1.45996 1.46133 1.47104 1.48006 1.48600 Beta virt. eigenvalues -- 1.48813 1.49865 1.50774 1.51161 1.51832 Beta virt. eigenvalues -- 1.52513 1.53178 1.53695 1.53913 1.54828 Beta virt. eigenvalues -- 1.56073 1.56728 1.57244 1.57994 1.58590 Beta virt. eigenvalues -- 1.58964 1.59704 1.60570 1.61282 1.61691 Beta virt. eigenvalues -- 1.62208 1.62627 1.63111 1.64071 1.64926 Beta virt. eigenvalues -- 1.65283 1.65452 1.65910 1.67076 1.67426 Beta virt. eigenvalues -- 1.68845 1.69282 1.69999 1.71036 1.71935 Beta virt. eigenvalues -- 1.72940 1.73048 1.73758 1.74979 1.75233 Beta virt. eigenvalues -- 1.76143 1.76208 1.77327 1.78341 1.78964 Beta virt. eigenvalues -- 1.80439 1.80808 1.81134 1.82365 1.82707 Beta virt. eigenvalues -- 1.83618 1.84644 1.85806 1.86327 1.86993 Beta virt. eigenvalues -- 1.88139 1.89224 1.90136 1.90776 1.91851 Beta virt. eigenvalues -- 1.92103 1.93734 1.94016 1.94560 1.95259 Beta virt. eigenvalues -- 1.96804 1.97312 1.99156 1.99653 2.00251 Beta virt. eigenvalues -- 2.02146 2.02399 2.03574 2.04900 2.05028 Beta virt. eigenvalues -- 2.06183 2.07122 2.07425 2.08392 2.09621 Beta virt. eigenvalues -- 2.10457 2.11116 2.12461 2.12701 2.14172 Beta virt. eigenvalues -- 2.15288 2.16671 2.17424 2.18420 2.19441 Beta virt. eigenvalues -- 2.20330 2.21116 2.22696 2.23075 2.24392 Beta virt. eigenvalues -- 2.26183 2.27449 2.27904 2.29123 2.29687 Beta virt. eigenvalues -- 2.30367 2.31560 2.33802 2.35868 2.37389 Beta virt. eigenvalues -- 2.37414 2.38814 2.39455 2.40791 2.43637 Beta virt. eigenvalues -- 2.44256 2.45341 2.46191 2.47009 2.48069 Beta virt. eigenvalues -- 2.49802 2.51359 2.52113 2.53569 2.56005 Beta virt. eigenvalues -- 2.56480 2.57637 2.61548 2.62214 2.62629 Beta virt. eigenvalues -- 2.67663 2.68127 2.68219 2.69270 2.70849 Beta virt. eigenvalues -- 2.73784 2.74929 2.76495 2.78219 2.79138 Beta virt. eigenvalues -- 2.81053 2.83110 2.84781 2.87516 2.89293 Beta virt. eigenvalues -- 2.92650 2.95675 2.96870 2.98511 3.00074 Beta virt. eigenvalues -- 3.01757 3.04007 3.05514 3.06799 3.09273 Beta virt. eigenvalues -- 3.11023 3.12658 3.13549 3.15516 3.16747 Beta virt. eigenvalues -- 3.19788 3.20425 3.23656 3.25966 3.28214 Beta virt. eigenvalues -- 3.29947 3.30145 3.32372 3.34118 3.35771 Beta virt. eigenvalues -- 3.37034 3.37437 3.39581 3.40972 3.42924 Beta virt. eigenvalues -- 3.43270 3.44516 3.45289 3.45559 3.47397 Beta virt. eigenvalues -- 3.48028 3.49071 3.50753 3.52842 3.53198 Beta virt. eigenvalues -- 3.54916 3.55574 3.56466 3.57156 3.59088 Beta virt. eigenvalues -- 3.59753 3.61840 3.61969 3.62468 3.62872 Beta virt. eigenvalues -- 3.64544 3.65796 3.66831 3.67749 3.67955 Beta virt. eigenvalues -- 3.69809 3.70519 3.71495 3.72172 3.73630 Beta virt. eigenvalues -- 3.74940 3.75616 3.76768 3.78291 3.79112 Beta virt. eigenvalues -- 3.80517 3.81428 3.82195 3.82946 3.83967 Beta virt. eigenvalues -- 3.84854 3.85626 3.86834 3.87802 3.89428 Beta virt. eigenvalues -- 3.89878 3.91826 3.93104 3.93597 3.95756 Beta virt. eigenvalues -- 3.96136 3.97370 3.99671 4.00417 4.01183 Beta virt. eigenvalues -- 4.01946 4.02850 4.04050 4.05378 4.06273 Beta virt. eigenvalues -- 4.07065 4.08841 4.10143 4.11116 4.12245 Beta virt. eigenvalues -- 4.13771 4.14237 4.15196 4.15965 4.16561 Beta virt. eigenvalues -- 4.19672 4.20328 4.22036 4.23034 4.24050 Beta virt. eigenvalues -- 4.26264 4.26448 4.27500 4.28124 4.31600 Beta virt. eigenvalues -- 4.31886 4.32317 4.34157 4.35444 4.36477 Beta virt. eigenvalues -- 4.38489 4.40872 4.41324 4.42314 4.43604 Beta virt. eigenvalues -- 4.43790 4.46743 4.48704 4.49150 4.50934 Beta virt. eigenvalues -- 4.51630 4.52796 4.54982 4.55823 4.56756 Beta virt. eigenvalues -- 4.57350 4.59130 4.59786 4.61135 4.62006 Beta virt. eigenvalues -- 4.63671 4.64297 4.65885 4.66776 4.67852 Beta virt. eigenvalues -- 4.69989 4.70202 4.72946 4.74295 4.74660 Beta virt. eigenvalues -- 4.77084 4.79847 4.80627 4.82184 4.82899 Beta virt. eigenvalues -- 4.83471 4.86575 4.87838 4.88878 4.91114 Beta virt. eigenvalues -- 4.92063 4.93626 4.96732 4.99303 5.00811 Beta virt. eigenvalues -- 5.02262 5.02415 5.04093 5.06988 5.07931 Beta virt. eigenvalues -- 5.09008 5.09640 5.11858 5.14357 5.15030 Beta virt. eigenvalues -- 5.15844 5.17555 5.18720 5.19331 5.20395 Beta virt. eigenvalues -- 5.20620 5.22059 5.23368 5.24845 5.25748 Beta virt. eigenvalues -- 5.28082 5.29494 5.30967 5.31671 5.33627 Beta virt. eigenvalues -- 5.34739 5.36640 5.37423 5.39872 5.40689 Beta virt. eigenvalues -- 5.42273 5.44655 5.45862 5.48539 5.50729 Beta virt. eigenvalues -- 5.52079 5.52808 5.56436 5.57381 5.58052 Beta virt. eigenvalues -- 5.61404 5.63867 5.65269 5.69635 5.74040 Beta virt. eigenvalues -- 5.78496 5.81793 5.84270 5.84487 5.87592 Beta virt. eigenvalues -- 5.89753 5.92133 5.93098 5.94816 5.96682 Beta virt. eigenvalues -- 5.99020 6.02658 6.04876 6.05967 6.07798 Beta virt. eigenvalues -- 6.10070 6.14024 6.22133 6.31969 6.34914 Beta virt. eigenvalues -- 6.38633 6.46319 6.51199 6.51972 6.53046 Beta virt. eigenvalues -- 6.54945 6.60258 6.62852 6.65710 6.67532 Beta virt. eigenvalues -- 6.70028 6.70669 6.72880 6.75041 6.75707 Beta virt. eigenvalues -- 6.78565 6.82761 6.87253 6.95173 6.96871 Beta virt. eigenvalues -- 6.97665 7.00215 7.04255 7.05870 7.09209 Beta virt. eigenvalues -- 7.12086 7.13871 7.17691 7.23475 7.33936 Beta virt. eigenvalues -- 7.34820 7.36436 7.40302 7.45485 7.53030 Beta virt. eigenvalues -- 7.65183 7.73337 7.81107 7.86481 7.97436 Beta virt. eigenvalues -- 8.23438 8.28077 8.44828 15.57821 15.82694 Beta virt. eigenvalues -- 15.97079 16.56621 17.37640 17.63009 18.01346 Beta virt. eigenvalues -- 19.09470 19.80471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434304 0.416386 -0.000714 -0.032959 -0.010656 -0.039903 2 C 0.416386 7.024966 0.490723 0.426698 -0.684016 0.081428 3 H -0.000714 0.490723 0.398293 -0.002900 -0.051741 -0.011529 4 H -0.032959 0.426698 -0.002900 0.424187 -0.043236 0.010273 5 C -0.010656 -0.684016 -0.051741 -0.043236 6.974375 -0.839985 6 C -0.039903 0.081428 -0.011529 0.010273 -0.839985 6.703148 7 H -0.004025 -0.011373 -0.008296 -0.001207 -0.065292 0.448853 8 H -0.025319 -0.073288 -0.010352 -0.001186 -0.187517 0.442401 9 C 0.013270 -0.070791 -0.007278 -0.003505 0.244381 -0.242279 10 C 0.000297 -0.004249 0.001376 0.001388 -0.004109 -0.016727 11 H 0.000099 -0.001127 0.000202 0.000101 0.001726 -0.015718 12 H 0.000078 0.000442 -0.000149 0.000056 -0.007478 -0.018293 13 H 0.000026 0.001609 0.000299 0.000114 0.004394 0.005156 14 C 0.016102 -0.094573 -0.030541 -0.066148 -0.685454 -0.112191 15 H -0.002315 -0.013073 -0.001442 -0.002217 -0.026167 -0.014152 16 H -0.000970 0.019365 0.004966 -0.004267 -0.088073 -0.038742 17 H 0.003381 -0.060935 -0.013435 -0.013678 -0.096568 0.016813 18 O 0.020948 0.040374 -0.005062 -0.003381 -0.495455 0.099029 19 O -0.008835 0.067940 0.007890 0.000345 -0.227601 0.013031 20 H -0.000930 -0.019155 -0.001364 -0.001968 0.001267 0.007154 21 O -0.002660 0.003317 0.000415 0.000857 0.001506 0.069086 22 H -0.000319 -0.006606 -0.000041 -0.000386 -0.033681 -0.056451 7 8 9 10 11 12 1 H -0.004025 -0.025319 0.013270 0.000297 0.000099 0.000078 2 C -0.011373 -0.073288 -0.070791 -0.004249 -0.001127 0.000442 3 H -0.008296 -0.010352 -0.007278 0.001376 0.000202 -0.000149 4 H -0.001207 -0.001186 -0.003505 0.001388 0.000101 0.000056 5 C -0.065292 -0.187517 0.244381 -0.004109 0.001726 -0.007478 6 C 0.448853 0.442401 -0.242279 -0.016727 -0.015718 -0.018293 7 H 0.505398 -0.077287 -0.034879 0.018673 -0.001147 0.004753 8 H -0.077287 0.653680 -0.112363 -0.035413 0.000958 -0.007986 9 C -0.034879 -0.112363 6.634755 -0.528712 -0.028128 -0.037408 10 C 0.018673 -0.035413 -0.528712 6.534118 0.425290 0.381655 11 H -0.001147 0.000958 -0.028128 0.425290 0.382759 -0.004193 12 H 0.004753 -0.007986 -0.037408 0.381655 -0.004193 0.401655 13 H -0.000354 -0.001539 -0.076291 0.412718 -0.000609 -0.015775 14 C -0.001510 0.055745 -0.010247 -0.020174 0.004155 0.002237 15 H -0.007513 0.008570 -0.012147 -0.002252 0.002026 -0.000113 16 H -0.000316 0.005557 -0.063128 -0.005814 -0.000700 -0.000560 17 H 0.003995 0.003317 0.033096 -0.004609 -0.000227 0.000451 18 O -0.013764 0.018703 -0.056507 -0.003861 0.000879 0.000140 19 O 0.001134 -0.006597 -0.003774 0.001190 0.000018 -0.000123 20 H 0.000416 0.000981 0.002101 -0.000203 -0.000029 -0.000063 21 O 0.013227 -0.016802 -0.276450 -0.073314 -0.008618 0.019169 22 H -0.007892 0.030457 0.081255 -0.004783 0.003968 -0.006124 13 14 15 16 17 18 1 H 0.000026 0.016102 -0.002315 -0.000970 0.003381 0.020948 2 C 0.001609 -0.094573 -0.013073 0.019365 -0.060935 0.040374 3 H 0.000299 -0.030541 -0.001442 0.004966 -0.013435 -0.005062 4 H 0.000114 -0.066148 -0.002217 -0.004267 -0.013678 -0.003381 5 C 0.004394 -0.685454 -0.026167 -0.088073 -0.096568 -0.495455 6 C 0.005156 -0.112191 -0.014152 -0.038742 0.016813 0.099029 7 H -0.000354 -0.001510 -0.007513 -0.000316 0.003995 -0.013764 8 H -0.001539 0.055745 0.008570 0.005557 0.003317 0.018703 9 C -0.076291 -0.010247 -0.012147 -0.063128 0.033096 -0.056507 10 C 0.412718 -0.020174 -0.002252 -0.005814 -0.004609 -0.003861 11 H -0.000609 0.004155 0.002026 -0.000700 -0.000227 0.000879 12 H -0.015775 0.002237 -0.000113 -0.000560 0.000451 0.000140 13 H 0.355186 -0.004390 -0.001038 0.000270 -0.000859 -0.001585 14 C -0.004390 6.876965 0.470568 0.426912 0.417316 0.141633 15 H -0.001038 0.470568 0.391613 0.000792 -0.009135 0.006302 16 H 0.000270 0.426912 0.000792 0.505692 -0.070614 0.021832 17 H -0.000859 0.417316 -0.009135 -0.070614 0.473992 -0.001122 18 O -0.001585 0.141633 0.006302 0.021832 -0.001122 8.956065 19 O 0.000204 -0.032532 -0.000784 -0.007045 0.010400 -0.187747 20 H -0.000004 0.024654 -0.000504 0.005894 0.008847 0.029302 21 O 0.007895 0.014789 0.000982 -0.004333 0.000144 -0.033986 22 H -0.008653 0.009341 0.001759 0.012786 0.000012 -0.000512 19 20 21 22 1 H -0.008835 -0.000930 -0.002660 -0.000319 2 C 0.067940 -0.019155 0.003317 -0.006606 3 H 0.007890 -0.001364 0.000415 -0.000041 4 H 0.000345 -0.001968 0.000857 -0.000386 5 C -0.227601 0.001267 0.001506 -0.033681 6 C 0.013031 0.007154 0.069086 -0.056451 7 H 0.001134 0.000416 0.013227 -0.007892 8 H -0.006597 0.000981 -0.016802 0.030457 9 C -0.003774 0.002101 -0.276450 0.081255 10 C 0.001190 -0.000203 -0.073314 -0.004783 11 H 0.000018 -0.000029 -0.008618 0.003968 12 H -0.000123 -0.000063 0.019169 -0.006124 13 H 0.000204 -0.000004 0.007895 -0.008653 14 C -0.032532 0.024654 0.014789 0.009341 15 H -0.000784 -0.000504 0.000982 0.001759 16 H -0.007045 0.005894 -0.004333 0.012786 17 H 0.010400 0.008847 0.000144 0.000012 18 O -0.187747 0.029302 -0.033986 -0.000512 19 O 8.565963 0.188281 0.007627 0.003411 20 H 0.188281 0.581931 -0.001584 0.001343 21 O 0.007627 -0.001584 9.082176 0.019569 22 H 0.003411 0.001343 0.019569 0.753775 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002470 -0.001176 -0.002772 0.005928 -0.004816 0.002651 2 C -0.001176 0.022695 0.005055 -0.007248 0.001264 -0.010940 3 H -0.002772 0.005055 0.002242 0.000788 -0.004131 0.000258 4 H 0.005928 -0.007248 0.000788 -0.011840 0.010800 -0.001502 5 C -0.004816 0.001264 -0.004131 0.010800 0.003612 0.034669 6 C 0.002651 -0.010940 0.000258 -0.001502 0.034669 -0.087299 7 H -0.001257 0.007365 0.000919 0.000958 -0.010412 0.013211 8 H 0.004698 -0.017009 -0.001185 -0.002182 0.029311 -0.013082 9 C 0.000105 -0.005221 -0.003769 0.001798 -0.056545 -0.003259 10 C 0.000282 0.001992 0.000636 -0.000410 0.001294 0.025709 11 H 0.000017 0.000105 -0.000008 -0.000023 -0.000715 0.007155 12 H -0.000011 -0.000442 -0.000071 0.000003 0.000265 -0.001978 13 H 0.000054 0.000277 0.000063 -0.000036 0.001118 0.001163 14 C -0.001331 0.004665 0.000122 0.002788 -0.010786 0.008988 15 H -0.000072 0.000578 0.000430 -0.000208 0.002274 0.002787 16 H -0.000145 0.002504 0.001116 -0.001616 0.012668 0.000958 17 H 0.000970 -0.009355 -0.002424 0.002146 -0.006402 -0.004696 18 O -0.002012 0.002753 0.000825 0.000516 -0.003572 0.012352 19 O -0.000602 0.001852 0.000309 -0.000322 0.000588 0.000438 20 H 0.000052 0.000026 0.000031 -0.000098 -0.000034 -0.000403 21 O 0.000073 0.000807 0.000094 -0.000022 0.003107 0.009936 22 H 0.000364 -0.000667 -0.000229 0.000061 -0.001971 0.011705 7 8 9 10 11 12 1 H -0.001257 0.004698 0.000105 0.000282 0.000017 -0.000011 2 C 0.007365 -0.017009 -0.005221 0.001992 0.000105 -0.000442 3 H 0.000919 -0.001185 -0.003769 0.000636 -0.000008 -0.000071 4 H 0.000958 -0.002182 0.001798 -0.000410 -0.000023 0.000003 5 C -0.010412 0.029311 -0.056545 0.001294 -0.000715 0.000265 6 C 0.013211 -0.013082 -0.003259 0.025709 0.007155 -0.001978 7 H 0.002535 0.005631 -0.025217 0.003004 0.000573 -0.000667 8 H 0.005631 -0.015777 0.053622 -0.001035 0.000943 -0.000142 9 C -0.025217 0.053622 1.260739 -0.107907 -0.019381 0.012388 10 C 0.003004 -0.001035 -0.107907 -0.037227 0.001924 0.003604 11 H 0.000573 0.000943 -0.019381 0.001924 -0.001242 0.001957 12 H -0.000667 -0.000142 0.012388 0.003604 0.001957 0.029589 13 H 0.001161 -0.001361 -0.022074 0.012519 0.001079 -0.006375 14 C -0.000948 0.002796 -0.008856 0.000336 -0.000220 -0.000438 15 H 0.000698 -0.000309 -0.010995 0.000567 -0.000075 0.000064 16 H 0.002852 -0.002396 -0.027358 0.003009 0.000015 -0.000586 17 H -0.002369 0.001615 0.028808 -0.002546 0.000032 0.000176 18 O -0.000060 0.003183 -0.033045 0.002546 -0.000148 -0.000429 19 O 0.000159 -0.000366 -0.002232 0.000108 -0.000018 -0.000042 20 H 0.000031 -0.000173 0.000551 -0.000031 0.000001 -0.000010 21 O 0.002040 -0.007056 -0.126534 0.015243 0.001641 0.001214 22 H 0.000106 0.001043 -0.020898 0.000849 -0.000259 0.000614 13 14 15 16 17 18 1 H 0.000054 -0.001331 -0.000072 -0.000145 0.000970 -0.002012 2 C 0.000277 0.004665 0.000578 0.002504 -0.009355 0.002753 3 H 0.000063 0.000122 0.000430 0.001116 -0.002424 0.000825 4 H -0.000036 0.002788 -0.000208 -0.001616 0.002146 0.000516 5 C 0.001118 -0.010786 0.002274 0.012668 -0.006402 -0.003572 6 C 0.001163 0.008988 0.002787 0.000958 -0.004696 0.012352 7 H 0.001161 -0.000948 0.000698 0.002852 -0.002369 -0.000060 8 H -0.001361 0.002796 -0.000309 -0.002396 0.001615 0.003183 9 C -0.022074 -0.008856 -0.010995 -0.027358 0.028808 -0.033045 10 C 0.012519 0.000336 0.000567 0.003009 -0.002546 0.002546 11 H 0.001079 -0.000220 -0.000075 0.000015 0.000032 -0.000148 12 H -0.006375 -0.000438 0.000064 -0.000586 0.000176 -0.000429 13 H 0.017625 0.000778 -0.000076 0.000867 -0.000243 0.000613 14 C 0.000778 0.033469 0.001191 0.003526 -0.011027 -0.000351 15 H -0.000076 0.001191 -0.000469 0.001754 -0.005813 0.001637 16 H 0.000867 0.003526 0.001754 0.003915 -0.015825 0.003233 17 H -0.000243 -0.011027 -0.005813 -0.015825 0.038017 -0.004429 18 O 0.000613 -0.000351 0.001637 0.003233 -0.004429 0.003073 19 O 0.000033 -0.000954 -0.000200 0.000302 -0.000889 0.001748 20 H 0.000012 0.000330 -0.000053 -0.000278 0.000180 -0.000124 21 O 0.001666 -0.000387 0.000466 0.003650 -0.002918 0.001669 22 H 0.000172 -0.000801 -0.000361 -0.000993 0.001031 -0.001155 19 20 21 22 1 H -0.000602 0.000052 0.000073 0.000364 2 C 0.001852 0.000026 0.000807 -0.000667 3 H 0.000309 0.000031 0.000094 -0.000229 4 H -0.000322 -0.000098 -0.000022 0.000061 5 C 0.000588 -0.000034 0.003107 -0.001971 6 C 0.000438 -0.000403 0.009936 0.011705 7 H 0.000159 0.000031 0.002040 0.000106 8 H -0.000366 -0.000173 -0.007056 0.001043 9 C -0.002232 0.000551 -0.126534 -0.020898 10 C 0.000108 -0.000031 0.015243 0.000849 11 H -0.000018 0.000001 0.001641 -0.000259 12 H -0.000042 -0.000010 0.001214 0.000614 13 H 0.000033 0.000012 0.001666 0.000172 14 C -0.000954 0.000330 -0.000387 -0.000801 15 H -0.000200 -0.000053 0.000466 -0.000361 16 H 0.000302 -0.000278 0.003650 -0.000993 17 H -0.000889 0.000180 -0.002918 0.001031 18 O 0.001748 -0.000124 0.001669 -0.001155 19 O 0.000344 0.000178 0.000202 -0.000127 20 H 0.000178 -0.000211 -0.000048 -0.000007 21 O 0.000202 -0.000048 0.201768 0.012928 22 H -0.000127 -0.000007 0.012928 -0.020846 Mulliken charges and spin densities: 1 2 1 H 0.224710 -0.001472 2 C -1.534063 -0.000121 3 H 0.240678 -0.001702 4 H 0.313019 0.000280 5 C 2.319382 0.001588 6 C -0.490401 0.008821 7 H 0.238406 0.000315 8 H 0.335281 0.040768 9 C 0.555030 0.884720 10 C -1.072485 -0.075533 11 H 0.238311 -0.006648 12 H 0.287629 0.038683 13 H 0.323227 0.009035 14 C -1.402659 0.022889 15 H 0.210242 -0.006186 16 H 0.280496 -0.008828 17 H 0.299419 0.004039 18 O -0.532224 -0.011177 19 O -0.392395 0.000509 20 H 0.173635 -0.000078 21 O -0.823013 0.119539 22 H 0.207772 -0.019442 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.755655 -0.003014 5 C 2.319382 0.001588 6 C 0.083286 0.049904 9 C 0.555030 0.884720 10 C -0.223317 -0.034462 14 C -0.612502 0.011914 18 O -0.532224 -0.011177 19 O -0.218760 0.000430 21 O -0.615241 0.100097 Electronic spatial extent (au): = 1405.2965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8606 Y= -1.6075 Z= 1.3256 Tot= 2.2543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9207 YY= -54.5257 ZZ= -55.7648 XY= 3.4213 XZ= 3.1962 YZ= 2.9088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1836 YY= 2.2113 ZZ= 0.9723 XY= 3.4213 XZ= 3.1962 YZ= 2.9088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0466 YYY= 15.7434 ZZZ= -2.8989 XYY= 12.2370 XXY= -2.5750 XXZ= 7.6862 XZZ= 5.7547 YZZ= 6.1636 YYZ= 6.0838 XYZ= 5.9224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1182.3777 YYYY= -390.2098 ZZZZ= -246.9099 XXXY= 14.8113 XXXZ= 10.4905 YYYX= 33.1792 YYYZ= 2.9026 ZZZX= 2.0538 ZZZY= 2.7135 XXYY= -272.4869 XXZZ= -231.0653 YYZZ= -107.6731 XXYZ= 16.0443 YYXZ= 10.0026 ZZXY= 6.4607 N-N= 5.086437021962D+02 E-N=-2.097665516862D+03 KE= 4.593151762399D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.05376 -0.01918 -0.01793 2 C(13) -0.00135 -1.51393 -0.54021 -0.50499 3 H(1) 0.00004 0.16313 0.05821 0.05442 4 H(1) -0.00003 -0.13186 -0.04705 -0.04398 5 C(13) 0.02264 25.45302 9.08227 8.49021 6 C(13) -0.01078 -12.12358 -4.32600 -4.04399 7 H(1) 0.00058 2.57087 0.91735 0.85755 8 H(1) 0.01865 83.38100 29.75241 27.81291 9 C(13) 0.10150 114.10144 40.71423 38.06014 10 C(13) -0.01213 -13.63935 -4.86686 -4.54960 11 H(1) 0.00322 14.39269 5.13567 4.80089 12 H(1) 0.02377 106.25608 37.91481 35.44321 13 H(1) 0.00717 32.04220 11.43345 10.68813 14 C(13) 0.00326 3.66460 1.30762 1.22238 15 H(1) -0.00003 -0.11615 -0.04144 -0.03874 16 H(1) 0.00040 1.78758 0.63785 0.59627 17 H(1) 0.00015 0.65275 0.23292 0.21773 18 O(17) -0.00111 0.67147 0.23960 0.22398 19 O(17) 0.00042 -0.25459 -0.09085 -0.08492 20 H(1) -0.00002 -0.07476 -0.02668 -0.02494 21 O(17) 0.01944 -11.78260 -4.20433 -3.93025 22 H(1) -0.00187 -8.37447 -2.98822 -2.79342 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002597 -0.001673 -0.000924 2 Atom 0.002500 -0.002125 -0.000374 3 Atom 0.001236 0.000398 -0.001634 4 Atom 0.002423 -0.001274 -0.001148 5 Atom 0.034264 -0.017148 -0.017117 6 Atom 0.017303 -0.005162 -0.012141 7 Atom -0.005687 0.011692 -0.006005 8 Atom 0.000114 -0.003825 0.003710 9 Atom -0.418925 -0.526560 0.945485 10 Atom 0.020831 -0.008788 -0.012043 11 Atom 0.004064 0.003618 -0.007682 12 Atom 0.009556 -0.005947 -0.003610 13 Atom 0.016436 -0.009242 -0.007194 14 Atom 0.009314 -0.005698 -0.003616 15 Atom 0.001536 0.000101 -0.001638 16 Atom 0.007906 -0.008755 0.000849 17 Atom 0.003522 -0.002672 -0.000850 18 Atom 0.005789 -0.006859 0.001070 19 Atom 0.003303 0.000457 -0.003760 20 Atom 0.002539 -0.000821 -0.001718 21 Atom -0.282206 -0.372557 0.654762 22 Atom 0.018361 -0.009107 -0.009254 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002024 -0.001572 0.000834 2 Atom -0.002257 -0.001561 0.000806 3 Atom -0.002745 -0.000388 0.000437 4 Atom -0.001160 -0.000382 0.000258 5 Atom 0.005054 0.006032 0.002847 6 Atom -0.018646 -0.017127 0.009692 7 Atom -0.011390 -0.002285 0.006302 8 Atom -0.006272 -0.008554 0.005651 9 Atom -0.003358 0.378430 -0.009370 10 Atom 0.009303 0.003854 0.001161 11 Atom 0.014320 -0.002641 -0.002205 12 Atom 0.005323 0.006083 0.001487 13 Atom -0.001581 -0.006695 -0.000593 14 Atom -0.007626 0.000858 0.001919 15 Atom -0.004629 0.003962 -0.003332 16 Atom -0.000980 0.012466 0.001260 17 Atom -0.000786 0.002761 0.000024 18 Atom 0.003512 -0.001616 0.000233 19 Atom 0.004501 -0.001015 -0.000509 20 Atom 0.002007 0.000578 0.000368 21 Atom -0.004485 0.229587 -0.049791 22 Atom 0.021843 -0.012611 -0.009791 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.342 -0.479 -0.448 0.3144 0.9325 -0.1780 1 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.3773 0.0493 0.9248 Bcc 0.0040 2.153 0.768 0.718 0.8711 -0.3579 -0.3364 Baa -0.0031 -0.410 -0.146 -0.137 0.3582 0.9309 -0.0713 2 C(13) Bbb -0.0010 -0.141 -0.050 -0.047 0.3646 -0.0692 0.9286 Bcc 0.0041 0.551 0.196 0.184 0.8595 -0.3586 -0.3642 Baa -0.0020 -1.057 -0.377 -0.353 0.6071 0.7491 -0.2651 3 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.2535 0.1335 0.9581 Bcc 0.0037 1.951 0.696 0.651 0.7531 -0.6488 -0.1088 Baa -0.0017 -0.882 -0.315 -0.294 0.2359 0.9258 -0.2955 4 H(1) Bbb -0.0012 -0.615 -0.220 -0.205 0.1845 0.2559 0.9489 Bcc 0.0028 1.497 0.534 0.499 0.9541 -0.2784 -0.1104 Baa -0.0200 -2.682 -0.957 -0.895 -0.0154 -0.6938 0.7200 5 C(13) Bbb -0.0155 -2.082 -0.743 -0.695 -0.1552 0.7130 0.6838 Bcc 0.0355 4.765 1.700 1.589 0.9878 0.1012 0.1187 Baa -0.0202 -2.711 -0.967 -0.904 0.3288 -0.1887 0.9254 6 C(13) Bbb -0.0157 -2.106 -0.752 -0.703 0.4929 0.8701 0.0023 Bcc 0.0359 4.817 1.719 1.607 0.8056 -0.4553 -0.3791 Baa -0.0115 -6.118 -2.183 -2.041 0.8604 0.4741 -0.1871 7 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.2843 -0.1417 0.9482 Bcc 0.0191 10.190 3.636 3.399 -0.4230 0.8690 0.2567 Baa -0.0085 -4.529 -1.616 -1.511 0.6586 0.7432 0.1175 8 H(1) Bbb -0.0060 -3.192 -1.139 -1.065 0.4636 -0.5239 0.7146 Bcc 0.0145 7.721 2.755 2.576 -0.5926 0.4162 0.6896 Baa -0.5267 -70.679 -25.220 -23.576 0.0900 0.9958 -0.0168 9 C(13) Bbb -0.5168 -69.346 -24.744 -23.131 0.9639 -0.0914 -0.2500 Bcc 1.0435 140.025 49.964 46.707 0.2505 -0.0063 0.9681 Baa -0.0125 -1.677 -0.598 -0.559 -0.0935 -0.0762 0.9927 10 C(13) Bbb -0.0115 -1.539 -0.549 -0.513 -0.2817 0.9584 0.0471 Bcc 0.0240 3.215 1.147 1.072 0.9549 0.2752 0.1111 Baa -0.0105 -5.610 -2.002 -1.871 0.7067 -0.6980 0.1156 11 H(1) Bbb -0.0081 -4.320 -1.542 -1.441 0.0100 0.1732 0.9848 Bcc 0.0186 9.930 3.543 3.312 0.7075 0.6948 -0.1293 Baa -0.0077 -4.093 -1.461 -1.365 -0.3500 0.9176 0.1883 12 H(1) Bbb -0.0058 -3.106 -1.108 -1.036 -0.2638 -0.2894 0.9201 Bcc 0.0135 7.199 2.569 2.401 0.8988 0.2724 0.3434 Baa -0.0101 -5.403 -1.928 -1.802 0.1995 0.7664 0.6106 13 H(1) Bbb -0.0081 -4.345 -1.551 -1.449 0.1632 -0.6404 0.7505 Bcc 0.0183 9.748 3.478 3.252 0.9662 -0.0501 -0.2529 Baa -0.0096 -1.292 -0.461 -0.431 0.3654 0.8704 -0.3300 14 C(13) Bbb -0.0029 -0.387 -0.138 -0.129 0.1247 0.3056 0.9440 Bcc 0.0125 1.679 0.599 0.560 0.9225 -0.3861 0.0031 Baa -0.0044 -2.326 -0.830 -0.776 -0.4076 0.2359 0.8822 15 H(1) Bbb -0.0039 -2.060 -0.735 -0.687 0.6167 0.7836 0.0753 Bcc 0.0082 4.386 1.565 1.463 0.6735 -0.5747 0.4649 Baa -0.0103 -5.477 -1.954 -1.827 0.4151 0.7263 -0.5479 16 H(1) Bbb -0.0071 -3.771 -1.346 -1.258 -0.4376 0.6874 0.5797 Bcc 0.0173 9.248 3.300 3.085 0.7976 -0.0009 0.6031 Baa -0.0029 -1.556 -0.555 -0.519 0.2656 0.8922 -0.3653 17 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 -0.3497 0.4422 0.8260 Bcc 0.0049 2.626 0.937 0.876 0.8985 -0.0916 0.4294 Baa -0.0078 0.565 0.202 0.189 -0.2574 0.9636 -0.0721 18 O(17) Bbb 0.0007 -0.053 -0.019 -0.018 0.2185 0.1307 0.9671 Bcc 0.0071 -0.512 -0.183 -0.171 0.9413 0.2331 -0.2442 Baa -0.0039 0.283 0.101 0.094 0.1862 -0.0778 0.9794 19 O(17) Bbb -0.0028 0.203 0.072 0.068 -0.5656 0.8066 0.1716 Bcc 0.0067 -0.486 -0.174 -0.162 0.8034 0.5859 -0.1062 Baa -0.0019 -1.000 -0.357 -0.333 0.1668 -0.5935 0.7874 20 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4077 0.6856 0.6031 Bcc 0.0036 1.902 0.679 0.634 0.8977 0.4216 0.1276 Baa -0.3760 27.206 9.708 9.075 -0.1526 0.9849 0.0816 21 O(17) Bbb -0.3343 24.188 8.631 8.068 0.9623 0.1669 -0.2150 Bcc 0.7103 -51.394 -18.339 -17.143 0.2253 -0.0457 0.9732 Baa -0.0219 -11.709 -4.178 -3.906 -0.3818 0.8755 0.2960 22 H(1) Bbb -0.0140 -7.471 -2.666 -2.492 0.4279 -0.1165 0.8963 Bcc 0.0359 19.179 6.844 6.397 0.8192 0.4689 -0.3301 --------------------------------------------------------------------------------- 1\1\GINC-NODE347\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.7243738 022,-1.3403678618,-1.7734342969\C,1.7955108854,-1.419382229,-0.6890836 656\H,1.5941259856,-2.451057564,-0.4000973219\H,2.8109722602,-1.170034 5559,-0.387532765\C,0.7964533471,-0.4877718266,-0.0212992606\C,-0.6246 33483,-0.7430543467,-0.5560363569\H,-0.8466615769,-1.7968264948,-0.385 1704724\H,-0.5947528733,-0.6016838245,-1.6475419052\C,-1.7121591857,0. 0822682853,0.0503592003\C,-3.103262768,-0.4276299863,0.1376828786\H,-3 .1199456048,-1.4518735608,0.5089578879\H,-3.6053783259,-0.4190066594,- 0.8408068421\H,-3.6964054731,0.1944718079,0.8083937075\C,0.8543920271, -0.5914653453,1.4953876284\H,0.5391819954,-1.5873402421,1.8058965542\H ,0.1823146297,0.1310131595,1.9581946842\H,1.8692902751,-0.4337574061,1 .857928694\O,1.0436434237,0.873847161,-0.4488363533\O,2.3258778461,1.3 119898412,-0.0253647911\H,2.1155037713,1.8159670653,0.7676386375\O,-1. 6444647443,1.4371157762,-0.1179072101\H,-0.7256392141,1.6748248071,-0. 2880766316\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0366332\S2=0.75 4154\S2-1=0.\S2A=0.750013\RMSD=5.192e-09\RMSF=5.271e-06\Dipole=0.34637 66,-0.6406699,0.5061641\Quadrupole=-2.3431107,1.5843617,0.758749,2.500 9733,2.4443158,2.1657001\PG=C01 [X(C6H13O3)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 3 days 22 hours 8 minutes 8.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 22:33:21 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: "c5t-oh-avtz-15-p006.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.7243738022,-1.3403678618,-1.7734342969 C,0,1.7955108854,-1.419382229,-0.6890836656 H,0,1.5941259856,-2.451057564,-0.4000973219 H,0,2.8109722602,-1.1700345559,-0.387532765 C,0,0.7964533471,-0.4877718266,-0.0212992606 C,0,-0.624633483,-0.7430543467,-0.5560363569 H,0,-0.8466615769,-1.7968264948,-0.3851704724 H,0,-0.5947528733,-0.6016838245,-1.6475419052 C,0,-1.7121591857,0.0822682853,0.0503592003 C,0,-3.103262768,-0.4276299863,0.1376828786 H,0,-3.1199456048,-1.4518735608,0.5089578879 H,0,-3.6053783259,-0.4190066594,-0.8408068421 H,0,-3.6964054731,0.1944718079,0.8083937075 C,0,0.8543920271,-0.5914653453,1.4953876284 H,0,0.5391819954,-1.5873402421,1.8058965542 H,0,0.1823146297,0.1310131595,1.9581946842 H,0,1.8692902751,-0.4337574061,1.857928694 O,0,1.0436434237,0.873847161,-0.4488363533 O,0,2.3258778461,1.3119898412,-0.0253647911 H,0,2.1155037713,1.8159670653,0.7676386375 O,0,-1.6444647443,1.4371157762,-0.1179072101 H,0,-0.7256392141,1.6748248071,-0.2880766316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5213 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4484 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.101 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4938 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4842 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3669 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0998 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4197 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9629 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9642 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6867 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.668 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4724 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4067 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0007 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5502 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.6298 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.781 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 109.5245 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 111.7215 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 102.1733 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 110.6006 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0828 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.3354 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.0622 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5566 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7889 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.563 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 121.0926 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 117.4887 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 113.2147 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 110.9376 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 111.8926 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 110.4922 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.67 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.5677 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.1253 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.5932 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.7735 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.9441 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 107.8443 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 107.8787 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 109.7103 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.8686 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 102.1148 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 108.2563 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.8574 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) 179.0472 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -58.0162 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.1314 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 59.0584 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) -178.005 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.1781 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -60.6321 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 62.3045 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.5572 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.5361 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 178.2516 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) -68.6662 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) 177.2404 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 53.0281 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 173.0789 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 58.9855 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) -65.2268 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -65.0409 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 176.0837 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 53.9822 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 59.5424 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -59.333 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) 178.5655 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) 172.6363 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 53.7609 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -68.3406 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) -63.5397 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) 179.143 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) 60.094 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -151.2973 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) 62.3283 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -30.5134 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) -176.8879 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 86.1732 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -60.2012 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 46.1148 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) -74.1505 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) 166.5767 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -166.1967 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) 73.5379 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) -45.7349 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) -23.2959 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) -172.2327 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) -98.618 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724374 -1.340368 -1.773434 2 6 0 1.795511 -1.419382 -0.689084 3 1 0 1.594126 -2.451058 -0.400097 4 1 0 2.810972 -1.170035 -0.387533 5 6 0 0.796453 -0.487772 -0.021299 6 6 0 -0.624633 -0.743054 -0.556036 7 1 0 -0.846662 -1.796826 -0.385170 8 1 0 -0.594753 -0.601684 -1.647542 9 6 0 -1.712159 0.082268 0.050359 10 6 0 -3.103263 -0.427630 0.137683 11 1 0 -3.119946 -1.451874 0.508958 12 1 0 -3.605378 -0.419007 -0.840807 13 1 0 -3.696405 0.194472 0.808394 14 6 0 0.854392 -0.591465 1.495388 15 1 0 0.539182 -1.587340 1.805897 16 1 0 0.182315 0.131013 1.958195 17 1 0 1.869290 -0.433757 1.857929 18 8 0 1.043643 0.873847 -0.448836 19 8 0 2.325878 1.311990 -0.025365 20 1 0 2.115504 1.815967 0.767639 21 8 0 -1.644465 1.437116 -0.117907 22 1 0 -0.725639 1.674825 -0.288077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089550 0.000000 3 H 1.771059 1.090148 0.000000 4 H 1.769303 1.088241 1.766888 0.000000 5 C 2.158225 1.520510 2.152733 2.158216 0.000000 6 C 2.712319 2.516390 2.804369 3.466135 1.539676 7 H 2.957339 2.686243 2.526991 3.710951 2.132101 8 H 2.437181 2.701968 3.125299 3.675542 2.143151 9 C 4.142448 3.886577 4.189531 4.713675 2.573561 10 C 5.271768 5.066073 5.142852 5.983744 3.903419 11 H 5.356228 5.059454 4.903797 6.004908 4.068027 12 H 5.488621 5.494850 5.599848 6.476037 4.477995 13 H 6.197291 5.916765 6.037301 6.755596 4.619483 14 C 3.464523 2.518544 2.756475 2.776389 1.521331 15 H 3.778529 2.798481 2.593323 3.185327 2.147995 16 H 4.297437 3.466152 3.771186 3.755663 2.162974 17 H 3.745630 2.732064 3.040378 2.543809 2.164577 18 O 2.668464 2.425268 3.370519 2.702714 1.448412 19 O 3.233041 2.860455 3.851806 2.554785 2.361842 20 H 4.070932 3.562572 4.454542 3.276325 2.769392 21 O 4.669503 4.507689 5.068135 5.169221 3.110081 22 H 4.159355 4.011374 4.734635 4.539905 2.657962 6 7 8 9 10 6 C 0.000000 7 H 1.090379 0.000000 8 H 1.101028 1.756532 0.000000 9 C 1.493849 2.114183 2.144587 0.000000 10 C 2.593134 2.690785 3.083820 1.484180 0.000000 11 H 2.804143 2.467038 3.427815 2.132080 1.089586 12 H 3.011800 3.117132 3.122188 2.151681 1.099835 13 H 3.489471 3.675718 4.035558 2.127073 1.090267 14 C 2.533542 2.807664 3.460944 3.021458 4.187271 15 H 2.765142 2.601004 3.766107 3.307271 4.170764 16 H 2.781460 3.204172 3.760587 2.689097 3.797547 17 H 3.484616 3.777015 4.288127 4.044795 5.261708 18 O 2.325728 3.272584 2.509667 2.910368 4.385736 19 O 3.634603 4.456367 3.850154 4.221811 5.703370 20 H 3.976061 4.812034 4.361608 4.262770 5.715426 21 O 2.446458 3.341602 2.756516 1.366934 2.381322 22 H 2.434778 3.475117 2.654763 1.903680 3.202293 11 12 13 14 15 11 H 0.000000 12 H 1.767576 0.000000 13 H 1.769865 1.761960 0.000000 14 C 4.184341 5.037569 4.668984 0.000000 15 H 3.884535 5.054446 4.702134 1.089743 0.000000 16 H 3.938368 4.741682 4.046052 1.089887 1.761615 17 H 5.267709 6.103719 5.698523 1.089186 1.761434 18 O 4.864342 4.841334 4.950782 2.441918 3.375758 19 O 6.130370 6.232262 6.181577 2.846243 3.866771 20 H 6.177024 6.349071 6.034003 2.813495 3.891692 21 O 3.303977 2.795167 2.571509 3.600298 4.197221 22 H 4.017986 3.603129 3.495589 3.288360 4.077526 16 17 18 19 20 16 H 0.000000 17 H 1.781827 0.000000 18 O 2.662234 2.777173 0.000000 19 O 3.150250 2.608237 1.419656 0.000000 20 H 2.827316 2.512093 1.875176 0.962863 0.000000 21 O 3.058304 4.444161 2.766353 3.973392 3.881376 22 H 2.872885 3.973049 1.948787 3.084222 3.034230 21 22 21 O 0.000000 22 H 0.964211 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 1 0 1.733948 -1.381621 -1.727551 2 6 0 1.794349 -1.440323 -0.641261 3 1 0 1.585523 -2.465431 -0.334721 4 1 0 2.808002 -1.189721 -0.334707 5 6 0 0.793194 -0.491840 -0.000934 6 6 0 -0.623858 -0.751038 -0.544423 7 1 0 -0.852298 -1.800394 -0.355757 8 1 0 -0.582896 -0.630568 -1.638074 9 6 0 -1.713373 0.090396 0.035691 10 6 0 -3.107551 -0.411677 0.119239 11 1 0 -3.132439 -1.428597 0.509690 12 1 0 -3.600239 -0.419461 -0.864039 13 1 0 -3.704249 0.225640 0.772277 14 6 0 0.836150 -0.566943 1.517935 15 1 0 0.513461 -1.555352 1.844216 16 1 0 0.162966 0.167126 1.960452 17 1 0 1.848240 -0.406802 1.887198 18 8 0 1.050648 0.860316 -0.451808 19 8 0 2.330751 1.300830 -0.024366 20 1 0 2.115093 1.820700 0.756871 21 8 0 -1.637915 1.441493 -0.157575 22 1 0 -0.716433 1.671915 -0.323347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5822323 1.0593560 0.9113813 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 508.6578568037 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 = 508.6437021962 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p006.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 = 0.7542 S= 0.5021 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) = -462.036633215 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 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 0.12681077D+03 **** Warning!!: The largest beta MO coefficient is 0.11465338D+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= 7.07D+01 1.02D+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= 6.61D+00 4.22D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.71D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.57D-03 1.34D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.09D-05 7.33D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.71D-07 5.43D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.23D-09 5.72D-06. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.18D-11 5.52D-07. 7 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.34D-13 4.86D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-14 9.36D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 6.12D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 519 with 69 vectors. Isotropic polarizability for W= 0.000000 91.34 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 -- -19.32422 -19.32072 -19.26522 -10.35952 -10.32824 Alpha occ. eigenvalues -- -10.29491 -10.28220 -10.27833 -10.27378 -1.24775 Alpha occ. eigenvalues -- -1.14917 -1.03166 -0.90380 -0.85901 -0.80225 Alpha occ. eigenvalues -- -0.79932 -0.69300 -0.67397 -0.62853 -0.59325 Alpha occ. eigenvalues -- -0.58516 -0.56234 -0.53612 -0.53020 -0.50593 Alpha occ. eigenvalues -- -0.50011 -0.48088 -0.47920 -0.47240 -0.46399 Alpha occ. eigenvalues -- -0.45077 -0.43761 -0.43584 -0.41519 -0.38815 Alpha occ. eigenvalues -- -0.36981 -0.23185 Alpha virt. eigenvalues -- 0.02724 0.03205 0.03603 0.03991 0.05092 Alpha virt. eigenvalues -- 0.05321 0.05409 0.05938 0.06115 0.07472 Alpha virt. eigenvalues -- 0.07499 0.08000 0.08170 0.09449 0.10503 Alpha virt. eigenvalues -- 0.11070 0.11199 0.11710 0.11990 0.12038 Alpha virt. eigenvalues -- 0.12670 0.13490 0.13566 0.13977 0.14260 Alpha virt. eigenvalues -- 0.14822 0.15143 0.15495 0.16191 0.16411 Alpha virt. eigenvalues -- 0.16911 0.17325 0.17704 0.18172 0.18634 Alpha virt. eigenvalues -- 0.19942 0.20148 0.20889 0.21133 0.21712 Alpha virt. eigenvalues -- 0.21878 0.22225 0.23156 0.23637 0.24059 Alpha virt. eigenvalues -- 0.24388 0.24793 0.25177 0.25548 0.26586 Alpha virt. eigenvalues -- 0.26764 0.27149 0.27596 0.28200 0.28801 Alpha virt. eigenvalues -- 0.29944 0.30321 0.30481 0.30809 0.30997 Alpha virt. eigenvalues -- 0.31516 0.32006 0.32688 0.33937 0.34219 Alpha virt. eigenvalues -- 0.34569 0.34688 0.34994 0.35662 0.35975 Alpha virt. eigenvalues -- 0.36352 0.36815 0.37265 0.37514 0.37671 Alpha virt. eigenvalues -- 0.37913 0.38319 0.38950 0.39128 0.39865 Alpha virt. eigenvalues -- 0.40103 0.40935 0.41168 0.41674 0.41888 Alpha virt. eigenvalues -- 0.42442 0.42585 0.43236 0.43425 0.44514 Alpha virt. eigenvalues -- 0.45077 0.46169 0.46273 0.46460 0.46646 Alpha virt. eigenvalues -- 0.47092 0.47522 0.47875 0.48257 0.48650 Alpha virt. eigenvalues -- 0.49005 0.49062 0.49968 0.50380 0.51048 Alpha virt. eigenvalues -- 0.51618 0.51750 0.52092 0.52878 0.52941 Alpha virt. eigenvalues -- 0.53550 0.54223 0.54780 0.55218 0.56136 Alpha virt. eigenvalues -- 0.56230 0.57064 0.57503 0.58009 0.58667 Alpha virt. eigenvalues -- 0.59329 0.59835 0.60482 0.60975 0.61359 Alpha virt. eigenvalues -- 0.61946 0.62439 0.62867 0.63361 0.64298 Alpha virt. eigenvalues -- 0.65480 0.66090 0.66818 0.67638 0.68244 Alpha virt. eigenvalues -- 0.68525 0.69308 0.69738 0.70944 0.71782 Alpha virt. eigenvalues -- 0.72677 0.73091 0.73550 0.73962 0.75051 Alpha virt. eigenvalues -- 0.75561 0.75968 0.76355 0.76660 0.77469 Alpha virt. eigenvalues -- 0.78444 0.78653 0.79542 0.79733 0.81133 Alpha virt. eigenvalues -- 0.81455 0.82500 0.82581 0.84024 0.84311 Alpha virt. eigenvalues -- 0.84606 0.84752 0.85332 0.85918 0.86800 Alpha virt. eigenvalues -- 0.86997 0.87707 0.88729 0.89438 0.89688 Alpha virt. eigenvalues -- 0.89925 0.90349 0.90817 0.91430 0.92316 Alpha virt. eigenvalues -- 0.92831 0.93664 0.94490 0.94959 0.95193 Alpha virt. eigenvalues -- 0.96024 0.96343 0.97053 0.97814 0.98547 Alpha virt. eigenvalues -- 0.98917 0.99677 1.00275 1.00551 1.01115 Alpha virt. eigenvalues -- 1.01479 1.01804 1.02240 1.03318 1.03649 Alpha virt. eigenvalues -- 1.04398 1.05239 1.05342 1.06667 1.06819 Alpha virt. eigenvalues -- 1.07459 1.07927 1.08730 1.09769 1.10741 Alpha virt. eigenvalues -- 1.11143 1.11938 1.12417 1.12563 1.13567 Alpha virt. eigenvalues -- 1.13874 1.15163 1.16636 1.16811 1.17354 Alpha virt. eigenvalues -- 1.17760 1.18023 1.18517 1.19724 1.20276 Alpha virt. eigenvalues -- 1.20657 1.21572 1.21798 1.23555 1.24285 Alpha virt. eigenvalues -- 1.24515 1.25571 1.25839 1.26764 1.27409 Alpha virt. eigenvalues -- 1.28149 1.29421 1.30232 1.30630 1.31282 Alpha virt. eigenvalues -- 1.31908 1.32731 1.33011 1.33425 1.34332 Alpha virt. eigenvalues -- 1.35198 1.35683 1.36471 1.38218 1.39049 Alpha virt. eigenvalues -- 1.39074 1.39810 1.40401 1.41058 1.41962 Alpha virt. eigenvalues -- 1.43163 1.43268 1.44194 1.44758 1.45920 Alpha virt. eigenvalues -- 1.46049 1.47034 1.47696 1.48389 1.48682 Alpha virt. eigenvalues -- 1.49777 1.50663 1.51107 1.51710 1.52457 Alpha virt. eigenvalues -- 1.53094 1.53571 1.53763 1.54674 1.56001 Alpha virt. eigenvalues -- 1.56696 1.57135 1.57922 1.58508 1.58788 Alpha virt. eigenvalues -- 1.59528 1.60482 1.61172 1.61649 1.62107 Alpha virt. eigenvalues -- 1.62437 1.63055 1.64024 1.64620 1.65129 Alpha virt. eigenvalues -- 1.65321 1.65815 1.66979 1.67353 1.68713 Alpha virt. eigenvalues -- 1.69187 1.69852 1.70910 1.71629 1.72700 Alpha virt. eigenvalues -- 1.72870 1.73638 1.74829 1.75103 1.75423 Alpha virt. eigenvalues -- 1.76118 1.77251 1.78255 1.78885 1.80357 Alpha virt. eigenvalues -- 1.80696 1.80990 1.82300 1.82661 1.83467 Alpha virt. eigenvalues -- 1.84586 1.85630 1.86296 1.86939 1.88071 Alpha virt. eigenvalues -- 1.89161 1.89982 1.90718 1.91770 1.92030 Alpha virt. eigenvalues -- 1.93672 1.93828 1.94455 1.95167 1.96572 Alpha virt. eigenvalues -- 1.97118 1.98980 1.99464 2.00032 2.01954 Alpha virt. eigenvalues -- 2.02273 2.03322 2.04869 2.04974 2.06084 Alpha virt. eigenvalues -- 2.06988 2.07247 2.08217 2.09499 2.10355 Alpha virt. eigenvalues -- 2.10964 2.12316 2.12660 2.14038 2.15192 Alpha virt. eigenvalues -- 2.16609 2.17381 2.18357 2.19373 2.20282 Alpha virt. eigenvalues -- 2.21061 2.22537 2.22817 2.24326 2.25904 Alpha virt. eigenvalues -- 2.27376 2.27821 2.29036 2.29440 2.30107 Alpha virt. eigenvalues -- 2.31474 2.33688 2.35669 2.37173 2.37277 Alpha virt. eigenvalues -- 2.38527 2.39363 2.40622 2.43552 2.44094 Alpha virt. eigenvalues -- 2.45231 2.45977 2.46808 2.47862 2.49434 Alpha virt. eigenvalues -- 2.51150 2.51844 2.53347 2.55827 2.56262 Alpha virt. eigenvalues -- 2.57531 2.61379 2.61994 2.62475 2.67407 Alpha virt. eigenvalues -- 2.67887 2.68072 2.69156 2.70634 2.73653 Alpha virt. eigenvalues -- 2.74799 2.76114 2.77902 2.79009 2.80998 Alpha virt. eigenvalues -- 2.82833 2.84562 2.87276 2.88793 2.92433 Alpha virt. eigenvalues -- 2.95421 2.96398 2.98308 2.99749 3.01604 Alpha virt. eigenvalues -- 3.03844 3.05240 3.06511 3.09043 3.10844 Alpha virt. eigenvalues -- 3.12563 3.12814 3.14991 3.15700 3.19087 Alpha virt. eigenvalues -- 3.19992 3.23395 3.25476 3.27699 3.29510 Alpha virt. eigenvalues -- 3.29696 3.32074 3.33878 3.35602 3.36798 Alpha virt. eigenvalues -- 3.37203 3.39336 3.40538 3.42511 3.42737 Alpha virt. eigenvalues -- 3.44233 3.44840 3.45224 3.46938 3.47839 Alpha virt. eigenvalues -- 3.48841 3.50241 3.52493 3.53023 3.54566 Alpha virt. eigenvalues -- 3.55401 3.56268 3.57026 3.58734 3.59326 Alpha virt. eigenvalues -- 3.61161 3.61687 3.62162 3.62667 3.64078 Alpha virt. eigenvalues -- 3.65276 3.66480 3.67434 3.67769 3.69392 Alpha virt. eigenvalues -- 3.70177 3.71086 3.71958 3.72831 3.74545 Alpha virt. eigenvalues -- 3.75432 3.76474 3.76842 3.78821 3.79806 Alpha virt. eigenvalues -- 3.80935 3.81947 3.82352 3.83713 3.84504 Alpha virt. eigenvalues -- 3.85279 3.86506 3.87311 3.88833 3.89544 Alpha virt. eigenvalues -- 3.91343 3.92611 3.93315 3.95522 3.95842 Alpha virt. eigenvalues -- 3.97097 3.99319 4.00082 4.00661 4.01644 Alpha virt. eigenvalues -- 4.02394 4.03349 4.05108 4.05921 4.06772 Alpha virt. eigenvalues -- 4.08571 4.09959 4.10678 4.11904 4.13577 Alpha virt. eigenvalues -- 4.13964 4.14847 4.15773 4.16285 4.19450 Alpha virt. eigenvalues -- 4.20132 4.21844 4.22692 4.23706 4.25992 Alpha virt. eigenvalues -- 4.26287 4.27283 4.27866 4.31062 4.31607 Alpha virt. eigenvalues -- 4.31966 4.33777 4.35132 4.36311 4.38207 Alpha virt. eigenvalues -- 4.40521 4.41125 4.42045 4.43326 4.43486 Alpha virt. eigenvalues -- 4.46484 4.48301 4.48878 4.50594 4.51375 Alpha virt. eigenvalues -- 4.52507 4.54630 4.55604 4.56645 4.57092 Alpha virt. eigenvalues -- 4.58953 4.59522 4.60845 4.61744 4.63595 Alpha virt. eigenvalues -- 4.63947 4.65791 4.66407 4.67744 4.69842 Alpha virt. eigenvalues -- 4.69949 4.72774 4.74061 4.74347 4.76790 Alpha virt. eigenvalues -- 4.79751 4.80455 4.81955 4.82647 4.83258 Alpha virt. eigenvalues -- 4.86414 4.87596 4.88716 4.90940 4.91907 Alpha virt. eigenvalues -- 4.93424 4.96574 4.99095 5.00649 5.02027 Alpha virt. eigenvalues -- 5.02215 5.03768 5.06838 5.07700 5.08871 Alpha virt. eigenvalues -- 5.09522 5.11674 5.14109 5.14899 5.15678 Alpha virt. eigenvalues -- 5.17394 5.18512 5.18996 5.20099 5.20410 Alpha virt. eigenvalues -- 5.21974 5.23293 5.24530 5.25454 5.27955 Alpha virt. eigenvalues -- 5.29226 5.30610 5.31561 5.33412 5.34653 Alpha virt. eigenvalues -- 5.36432 5.37303 5.39618 5.40460 5.42083 Alpha virt. eigenvalues -- 5.44495 5.45775 5.48396 5.50555 5.51851 Alpha virt. eigenvalues -- 5.52655 5.56282 5.57184 5.57722 5.61202 Alpha virt. eigenvalues -- 5.63759 5.65101 5.69450 5.73939 5.78156 Alpha virt. eigenvalues -- 5.81496 5.84065 5.84377 5.87507 5.89636 Alpha virt. eigenvalues -- 5.91935 5.92995 5.94730 5.96487 5.98973 Alpha virt. eigenvalues -- 6.02329 6.04692 6.05821 6.07551 6.09909 Alpha virt. eigenvalues -- 6.13992 6.22116 6.31866 6.34457 6.38404 Alpha virt. eigenvalues -- 6.46271 6.51128 6.51931 6.52866 6.54856 Alpha virt. eigenvalues -- 6.60197 6.62657 6.65358 6.67162 6.69825 Alpha virt. eigenvalues -- 6.70375 6.72783 6.74941 6.75211 6.78275 Alpha virt. eigenvalues -- 6.82715 6.87193 6.95127 6.96707 6.97503 Alpha virt. eigenvalues -- 6.99912 7.03988 7.05699 7.08886 7.11723 Alpha virt. eigenvalues -- 7.13005 7.17653 7.23227 7.33038 7.34399 Alpha virt. eigenvalues -- 7.35729 7.40266 7.45364 7.52996 7.65168 Alpha virt. eigenvalues -- 7.72994 7.81099 7.86437 7.97081 8.23176 Alpha virt. eigenvalues -- 8.28008 8.44824 15.57814 15.82559 15.96380 Alpha virt. eigenvalues -- 16.55252 17.37592 17.62940 18.01335 19.09305 Alpha virt. eigenvalues -- 19.80290 Beta occ. eigenvalues -- -19.32424 -19.32070 -19.26164 -10.35903 -10.31733 Beta occ. eigenvalues -- -10.29540 -10.28210 -10.27835 -10.27434 -1.24768 Beta occ. eigenvalues -- -1.13812 -1.03131 -0.90016 -0.84861 -0.80155 Beta occ. eigenvalues -- -0.79740 -0.68732 -0.66670 -0.62648 -0.58872 Beta occ. eigenvalues -- -0.57967 -0.55683 -0.53085 -0.52241 -0.49938 Beta occ. eigenvalues -- -0.49168 -0.47945 -0.47842 -0.46996 -0.45982 Beta occ. eigenvalues -- -0.44841 -0.43205 -0.42015 -0.40703 -0.38693 Beta occ. eigenvalues -- -0.36898 Beta virt. eigenvalues -- 0.02702 0.03358 0.03798 0.04242 0.04850 Beta virt. eigenvalues -- 0.05322 0.05655 0.06226 0.06289 0.06628 Beta virt. eigenvalues -- 0.07697 0.08047 0.08238 0.08864 0.09531 Beta virt. eigenvalues -- 0.10719 0.11244 0.11598 0.12035 0.12174 Beta virt. eigenvalues -- 0.12240 0.12900 0.13678 0.13789 0.14206 Beta virt. eigenvalues -- 0.14594 0.15038 0.15447 0.15724 0.16404 Beta virt. eigenvalues -- 0.16863 0.17194 0.17536 0.17957 0.18411 Beta virt. eigenvalues -- 0.18835 0.20257 0.20387 0.21152 0.21367 Beta virt. eigenvalues -- 0.22032 0.22041 0.22342 0.23384 0.23916 Beta virt. eigenvalues -- 0.24307 0.24626 0.25111 0.25415 0.25931 Beta virt. eigenvalues -- 0.26709 0.27035 0.27645 0.27833 0.28398 Beta virt. eigenvalues -- 0.29060 0.30318 0.30548 0.30630 0.31205 Beta virt. eigenvalues -- 0.31217 0.31812 0.32284 0.32998 0.34132 Beta virt. eigenvalues -- 0.34385 0.34792 0.34963 0.35293 0.35833 Beta virt. eigenvalues -- 0.36113 0.36476 0.37102 0.37494 0.37544 Beta virt. eigenvalues -- 0.37977 0.38081 0.38479 0.39100 0.39415 Beta virt. eigenvalues -- 0.39972 0.40265 0.41135 0.41332 0.41835 Beta virt. eigenvalues -- 0.42045 0.42614 0.42996 0.43472 0.43781 Beta virt. eigenvalues -- 0.44799 0.45253 0.46344 0.46410 0.46558 Beta virt. eigenvalues -- 0.46841 0.47178 0.47732 0.48034 0.48434 Beta virt. eigenvalues -- 0.48838 0.49115 0.49156 0.50186 0.50478 Beta virt. eigenvalues -- 0.51234 0.51794 0.51867 0.52242 0.53049 Beta virt. eigenvalues -- 0.53071 0.53671 0.54338 0.54941 0.55390 Beta virt. eigenvalues -- 0.56262 0.56334 0.57233 0.57645 0.58161 Beta virt. eigenvalues -- 0.58752 0.59403 0.59890 0.60663 0.61057 Beta virt. eigenvalues -- 0.61506 0.62034 0.62601 0.63118 0.63446 Beta virt. eigenvalues -- 0.64318 0.65650 0.66129 0.66884 0.67839 Beta virt. eigenvalues -- 0.68357 0.68785 0.69343 0.69782 0.71048 Beta virt. eigenvalues -- 0.71885 0.72716 0.73112 0.73715 0.73996 Beta virt. eigenvalues -- 0.75082 0.75617 0.75916 0.76511 0.76742 Beta virt. eigenvalues -- 0.77535 0.78600 0.78766 0.79713 0.79853 Beta virt. eigenvalues -- 0.81192 0.81720 0.82547 0.82854 0.84079 Beta virt. eigenvalues -- 0.84374 0.84678 0.84852 0.85409 0.86030 Beta virt. eigenvalues -- 0.86854 0.87055 0.87841 0.88858 0.89547 Beta virt. eigenvalues -- 0.89753 0.90014 0.90394 0.90853 0.91475 Beta virt. eigenvalues -- 0.92443 0.92959 0.93723 0.94566 0.94934 Beta virt. eigenvalues -- 0.95264 0.96102 0.96483 0.97091 0.97889 Beta virt. eigenvalues -- 0.98630 0.98993 0.99902 1.00359 1.00606 Beta virt. eigenvalues -- 1.01180 1.01547 1.01884 1.02253 1.03454 Beta virt. eigenvalues -- 1.03755 1.04519 1.05311 1.05417 1.06765 Beta virt. eigenvalues -- 1.06895 1.07496 1.07988 1.08841 1.09819 Beta virt. eigenvalues -- 1.10817 1.11185 1.12052 1.12522 1.12631 Beta virt. eigenvalues -- 1.13561 1.13990 1.15254 1.16761 1.16927 Beta virt. eigenvalues -- 1.17442 1.17792 1.18071 1.18564 1.19795 Beta virt. eigenvalues -- 1.20286 1.20734 1.21667 1.21860 1.23815 Beta virt. eigenvalues -- 1.24364 1.24522 1.25587 1.25813 1.26885 Beta virt. eigenvalues -- 1.27476 1.28242 1.29489 1.30306 1.30712 Beta virt. eigenvalues -- 1.31261 1.31998 1.32818 1.33049 1.33419 Beta virt. eigenvalues -- 1.34391 1.35246 1.35702 1.36589 1.38277 Beta virt. eigenvalues -- 1.39102 1.39361 1.39852 1.40419 1.41159 Beta virt. eigenvalues -- 1.42105 1.43216 1.43320 1.44281 1.44827 Beta virt. eigenvalues -- 1.45996 1.46133 1.47104 1.48006 1.48600 Beta virt. eigenvalues -- 1.48813 1.49865 1.50774 1.51161 1.51832 Beta virt. eigenvalues -- 1.52513 1.53178 1.53695 1.53913 1.54828 Beta virt. eigenvalues -- 1.56073 1.56728 1.57244 1.57994 1.58590 Beta virt. eigenvalues -- 1.58964 1.59704 1.60570 1.61282 1.61691 Beta virt. eigenvalues -- 1.62208 1.62627 1.63111 1.64071 1.64926 Beta virt. eigenvalues -- 1.65283 1.65452 1.65910 1.67076 1.67426 Beta virt. eigenvalues -- 1.68845 1.69282 1.69999 1.71036 1.71935 Beta virt. eigenvalues -- 1.72940 1.73048 1.73758 1.74979 1.75233 Beta virt. eigenvalues -- 1.76143 1.76208 1.77327 1.78341 1.78964 Beta virt. eigenvalues -- 1.80439 1.80808 1.81134 1.82365 1.82707 Beta virt. eigenvalues -- 1.83618 1.84644 1.85806 1.86327 1.86993 Beta virt. eigenvalues -- 1.88139 1.89224 1.90136 1.90776 1.91851 Beta virt. eigenvalues -- 1.92103 1.93734 1.94016 1.94560 1.95259 Beta virt. eigenvalues -- 1.96804 1.97312 1.99156 1.99653 2.00251 Beta virt. eigenvalues -- 2.02146 2.02399 2.03574 2.04900 2.05028 Beta virt. eigenvalues -- 2.06183 2.07122 2.07425 2.08392 2.09621 Beta virt. eigenvalues -- 2.10457 2.11116 2.12461 2.12701 2.14172 Beta virt. eigenvalues -- 2.15288 2.16671 2.17424 2.18420 2.19441 Beta virt. eigenvalues -- 2.20330 2.21116 2.22696 2.23075 2.24392 Beta virt. eigenvalues -- 2.26183 2.27449 2.27904 2.29123 2.29687 Beta virt. eigenvalues -- 2.30367 2.31560 2.33802 2.35868 2.37389 Beta virt. eigenvalues -- 2.37414 2.38814 2.39455 2.40791 2.43637 Beta virt. eigenvalues -- 2.44256 2.45341 2.46191 2.47009 2.48069 Beta virt. eigenvalues -- 2.49802 2.51359 2.52113 2.53569 2.56005 Beta virt. eigenvalues -- 2.56480 2.57637 2.61548 2.62214 2.62629 Beta virt. eigenvalues -- 2.67663 2.68127 2.68219 2.69270 2.70849 Beta virt. eigenvalues -- 2.73784 2.74929 2.76495 2.78219 2.79138 Beta virt. eigenvalues -- 2.81053 2.83110 2.84781 2.87516 2.89293 Beta virt. eigenvalues -- 2.92650 2.95675 2.96870 2.98511 3.00074 Beta virt. eigenvalues -- 3.01757 3.04007 3.05514 3.06799 3.09273 Beta virt. eigenvalues -- 3.11023 3.12658 3.13549 3.15516 3.16747 Beta virt. eigenvalues -- 3.19788 3.20425 3.23656 3.25966 3.28214 Beta virt. eigenvalues -- 3.29947 3.30145 3.32372 3.34118 3.35771 Beta virt. eigenvalues -- 3.37034 3.37437 3.39581 3.40972 3.42924 Beta virt. eigenvalues -- 3.43270 3.44516 3.45289 3.45559 3.47397 Beta virt. eigenvalues -- 3.48028 3.49071 3.50753 3.52842 3.53198 Beta virt. eigenvalues -- 3.54916 3.55574 3.56466 3.57156 3.59088 Beta virt. eigenvalues -- 3.59753 3.61840 3.61969 3.62468 3.62872 Beta virt. eigenvalues -- 3.64544 3.65796 3.66831 3.67749 3.67955 Beta virt. eigenvalues -- 3.69809 3.70519 3.71495 3.72172 3.73630 Beta virt. eigenvalues -- 3.74940 3.75616 3.76768 3.78291 3.79112 Beta virt. eigenvalues -- 3.80517 3.81428 3.82195 3.82946 3.83967 Beta virt. eigenvalues -- 3.84854 3.85626 3.86834 3.87802 3.89428 Beta virt. eigenvalues -- 3.89878 3.91826 3.93104 3.93597 3.95756 Beta virt. eigenvalues -- 3.96136 3.97370 3.99671 4.00417 4.01183 Beta virt. eigenvalues -- 4.01946 4.02850 4.04050 4.05378 4.06273 Beta virt. eigenvalues -- 4.07065 4.08841 4.10143 4.11116 4.12245 Beta virt. eigenvalues -- 4.13771 4.14237 4.15196 4.15965 4.16561 Beta virt. eigenvalues -- 4.19672 4.20328 4.22036 4.23034 4.24050 Beta virt. eigenvalues -- 4.26264 4.26448 4.27500 4.28124 4.31600 Beta virt. eigenvalues -- 4.31886 4.32317 4.34157 4.35444 4.36477 Beta virt. eigenvalues -- 4.38489 4.40872 4.41324 4.42314 4.43604 Beta virt. eigenvalues -- 4.43790 4.46743 4.48704 4.49150 4.50934 Beta virt. eigenvalues -- 4.51630 4.52796 4.54982 4.55823 4.56756 Beta virt. eigenvalues -- 4.57350 4.59130 4.59786 4.61135 4.62006 Beta virt. eigenvalues -- 4.63671 4.64297 4.65885 4.66776 4.67852 Beta virt. eigenvalues -- 4.69989 4.70202 4.72946 4.74295 4.74660 Beta virt. eigenvalues -- 4.77084 4.79847 4.80627 4.82184 4.82899 Beta virt. eigenvalues -- 4.83471 4.86575 4.87838 4.88878 4.91114 Beta virt. eigenvalues -- 4.92063 4.93626 4.96732 4.99303 5.00811 Beta virt. eigenvalues -- 5.02262 5.02415 5.04093 5.06988 5.07931 Beta virt. eigenvalues -- 5.09008 5.09640 5.11858 5.14357 5.15030 Beta virt. eigenvalues -- 5.15844 5.17555 5.18720 5.19331 5.20395 Beta virt. eigenvalues -- 5.20620 5.22059 5.23368 5.24845 5.25748 Beta virt. eigenvalues -- 5.28082 5.29494 5.30967 5.31671 5.33627 Beta virt. eigenvalues -- 5.34739 5.36640 5.37423 5.39872 5.40689 Beta virt. eigenvalues -- 5.42273 5.44655 5.45862 5.48539 5.50729 Beta virt. eigenvalues -- 5.52079 5.52808 5.56436 5.57381 5.58052 Beta virt. eigenvalues -- 5.61404 5.63867 5.65268 5.69635 5.74040 Beta virt. eigenvalues -- 5.78496 5.81793 5.84270 5.84487 5.87592 Beta virt. eigenvalues -- 5.89753 5.92133 5.93098 5.94816 5.96682 Beta virt. eigenvalues -- 5.99020 6.02658 6.04876 6.05967 6.07798 Beta virt. eigenvalues -- 6.10070 6.14024 6.22133 6.31969 6.34914 Beta virt. eigenvalues -- 6.38633 6.46319 6.51199 6.51972 6.53046 Beta virt. eigenvalues -- 6.54945 6.60258 6.62852 6.65710 6.67532 Beta virt. eigenvalues -- 6.70028 6.70669 6.72880 6.75041 6.75707 Beta virt. eigenvalues -- 6.78565 6.82761 6.87253 6.95173 6.96871 Beta virt. eigenvalues -- 6.97665 7.00215 7.04255 7.05870 7.09209 Beta virt. eigenvalues -- 7.12086 7.13871 7.17691 7.23475 7.33936 Beta virt. eigenvalues -- 7.34820 7.36436 7.40302 7.45485 7.53030 Beta virt. eigenvalues -- 7.65183 7.73337 7.81107 7.86481 7.97436 Beta virt. eigenvalues -- 8.23438 8.28077 8.44828 15.57821 15.82694 Beta virt. eigenvalues -- 15.97079 16.56621 17.37640 17.63009 18.01346 Beta virt. eigenvalues -- 19.09470 19.80471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434304 0.416386 -0.000714 -0.032959 -0.010656 -0.039903 2 C 0.416386 7.024966 0.490723 0.426698 -0.684016 0.081428 3 H -0.000714 0.490723 0.398293 -0.002900 -0.051741 -0.011529 4 H -0.032959 0.426698 -0.002900 0.424187 -0.043236 0.010273 5 C -0.010656 -0.684016 -0.051741 -0.043236 6.974373 -0.839985 6 C -0.039903 0.081428 -0.011529 0.010273 -0.839985 6.703149 7 H -0.004025 -0.011372 -0.008296 -0.001207 -0.065292 0.448853 8 H -0.025319 -0.073288 -0.010352 -0.001186 -0.187516 0.442400 9 C 0.013270 -0.070791 -0.007278 -0.003505 0.244381 -0.242280 10 C 0.000297 -0.004249 0.001376 0.001388 -0.004109 -0.016727 11 H 0.000099 -0.001127 0.000202 0.000101 0.001726 -0.015718 12 H 0.000078 0.000442 -0.000149 0.000056 -0.007478 -0.018293 13 H 0.000026 0.001609 0.000299 0.000114 0.004394 0.005156 14 C 0.016102 -0.094573 -0.030541 -0.066148 -0.685454 -0.112191 15 H -0.002315 -0.013073 -0.001442 -0.002217 -0.026167 -0.014152 16 H -0.000970 0.019365 0.004966 -0.004267 -0.088073 -0.038742 17 H 0.003381 -0.060935 -0.013435 -0.013678 -0.096568 0.016813 18 O 0.020948 0.040374 -0.005062 -0.003381 -0.495455 0.099029 19 O -0.008835 0.067940 0.007890 0.000345 -0.227601 0.013031 20 H -0.000930 -0.019155 -0.001364 -0.001968 0.001267 0.007154 21 O -0.002660 0.003317 0.000415 0.000857 0.001506 0.069086 22 H -0.000319 -0.006606 -0.000041 -0.000386 -0.033681 -0.056451 7 8 9 10 11 12 1 H -0.004025 -0.025319 0.013270 0.000297 0.000099 0.000078 2 C -0.011372 -0.073288 -0.070791 -0.004249 -0.001127 0.000442 3 H -0.008296 -0.010352 -0.007278 0.001376 0.000202 -0.000149 4 H -0.001207 -0.001186 -0.003505 0.001388 0.000101 0.000056 5 C -0.065292 -0.187516 0.244381 -0.004109 0.001726 -0.007478 6 C 0.448853 0.442400 -0.242280 -0.016727 -0.015718 -0.018293 7 H 0.505398 -0.077287 -0.034879 0.018673 -0.001147 0.004753 8 H -0.077287 0.653680 -0.112363 -0.035413 0.000958 -0.007986 9 C -0.034879 -0.112363 6.634755 -0.528712 -0.028128 -0.037408 10 C 0.018673 -0.035413 -0.528712 6.534119 0.425290 0.381655 11 H -0.001147 0.000958 -0.028128 0.425290 0.382759 -0.004193 12 H 0.004753 -0.007986 -0.037408 0.381655 -0.004193 0.401655 13 H -0.000354 -0.001539 -0.076292 0.412718 -0.000609 -0.015776 14 C -0.001510 0.055745 -0.010247 -0.020174 0.004155 0.002237 15 H -0.007513 0.008570 -0.012147 -0.002252 0.002026 -0.000113 16 H -0.000316 0.005557 -0.063128 -0.005814 -0.000700 -0.000560 17 H 0.003995 0.003317 0.033096 -0.004609 -0.000227 0.000451 18 O -0.013764 0.018703 -0.056507 -0.003861 0.000879 0.000140 19 O 0.001134 -0.006597 -0.003774 0.001190 0.000018 -0.000123 20 H 0.000416 0.000981 0.002101 -0.000203 -0.000029 -0.000063 21 O 0.013227 -0.016802 -0.276450 -0.073314 -0.008618 0.019169 22 H -0.007892 0.030457 0.081255 -0.004783 0.003968 -0.006124 13 14 15 16 17 18 1 H 0.000026 0.016102 -0.002315 -0.000970 0.003381 0.020948 2 C 0.001609 -0.094573 -0.013073 0.019365 -0.060935 0.040374 3 H 0.000299 -0.030541 -0.001442 0.004966 -0.013435 -0.005062 4 H 0.000114 -0.066148 -0.002217 -0.004267 -0.013678 -0.003381 5 C 0.004394 -0.685454 -0.026167 -0.088073 -0.096568 -0.495455 6 C 0.005156 -0.112191 -0.014152 -0.038742 0.016813 0.099029 7 H -0.000354 -0.001510 -0.007513 -0.000316 0.003995 -0.013764 8 H -0.001539 0.055745 0.008570 0.005557 0.003317 0.018703 9 C -0.076292 -0.010247 -0.012147 -0.063128 0.033096 -0.056507 10 C 0.412718 -0.020174 -0.002252 -0.005814 -0.004609 -0.003861 11 H -0.000609 0.004155 0.002026 -0.000700 -0.000227 0.000879 12 H -0.015776 0.002237 -0.000113 -0.000560 0.000451 0.000140 13 H 0.355187 -0.004390 -0.001038 0.000270 -0.000859 -0.001585 14 C -0.004390 6.876966 0.470568 0.426912 0.417316 0.141633 15 H -0.001038 0.470568 0.391613 0.000792 -0.009135 0.006302 16 H 0.000270 0.426912 0.000792 0.505692 -0.070614 0.021832 17 H -0.000859 0.417316 -0.009135 -0.070614 0.473992 -0.001122 18 O -0.001585 0.141633 0.006302 0.021832 -0.001122 8.956065 19 O 0.000204 -0.032532 -0.000784 -0.007045 0.010400 -0.187747 20 H -0.000004 0.024654 -0.000504 0.005894 0.008847 0.029302 21 O 0.007895 0.014789 0.000982 -0.004333 0.000144 -0.033986 22 H -0.008653 0.009341 0.001759 0.012786 0.000012 -0.000512 19 20 21 22 1 H -0.008835 -0.000930 -0.002660 -0.000319 2 C 0.067940 -0.019155 0.003317 -0.006606 3 H 0.007890 -0.001364 0.000415 -0.000041 4 H 0.000345 -0.001968 0.000857 -0.000386 5 C -0.227601 0.001267 0.001506 -0.033681 6 C 0.013031 0.007154 0.069086 -0.056451 7 H 0.001134 0.000416 0.013227 -0.007892 8 H -0.006597 0.000981 -0.016802 0.030457 9 C -0.003774 0.002101 -0.276450 0.081255 10 C 0.001190 -0.000203 -0.073314 -0.004783 11 H 0.000018 -0.000029 -0.008618 0.003968 12 H -0.000123 -0.000063 0.019169 -0.006124 13 H 0.000204 -0.000004 0.007895 -0.008653 14 C -0.032532 0.024654 0.014789 0.009341 15 H -0.000784 -0.000504 0.000982 0.001759 16 H -0.007045 0.005894 -0.004333 0.012786 17 H 0.010400 0.008847 0.000144 0.000012 18 O -0.187747 0.029302 -0.033986 -0.000512 19 O 8.565963 0.188281 0.007627 0.003411 20 H 0.188281 0.581931 -0.001584 0.001343 21 O 0.007627 -0.001584 9.082176 0.019568 22 H 0.003411 0.001343 0.019568 0.753775 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002470 -0.001176 -0.002772 0.005928 -0.004816 0.002651 2 C -0.001176 0.022695 0.005055 -0.007248 0.001264 -0.010940 3 H -0.002772 0.005055 0.002242 0.000788 -0.004131 0.000258 4 H 0.005928 -0.007248 0.000788 -0.011840 0.010800 -0.001502 5 C -0.004816 0.001264 -0.004131 0.010800 0.003612 0.034669 6 C 0.002651 -0.010940 0.000258 -0.001502 0.034669 -0.087299 7 H -0.001257 0.007365 0.000919 0.000958 -0.010412 0.013211 8 H 0.004698 -0.017009 -0.001185 -0.002182 0.029311 -0.013082 9 C 0.000105 -0.005221 -0.003769 0.001798 -0.056546 -0.003259 10 C 0.000282 0.001992 0.000636 -0.000410 0.001294 0.025709 11 H 0.000017 0.000105 -0.000008 -0.000023 -0.000715 0.007155 12 H -0.000011 -0.000442 -0.000071 0.000003 0.000265 -0.001978 13 H 0.000054 0.000277 0.000063 -0.000036 0.001118 0.001163 14 C -0.001331 0.004665 0.000122 0.002788 -0.010786 0.008988 15 H -0.000072 0.000578 0.000430 -0.000208 0.002274 0.002787 16 H -0.000145 0.002504 0.001116 -0.001616 0.012668 0.000958 17 H 0.000970 -0.009355 -0.002424 0.002146 -0.006402 -0.004696 18 O -0.002012 0.002753 0.000825 0.000516 -0.003572 0.012352 19 O -0.000602 0.001852 0.000309 -0.000322 0.000588 0.000438 20 H 0.000052 0.000026 0.000031 -0.000098 -0.000034 -0.000403 21 O 0.000073 0.000807 0.000094 -0.000022 0.003107 0.009936 22 H 0.000364 -0.000667 -0.000229 0.000061 -0.001971 0.011705 7 8 9 10 11 12 1 H -0.001257 0.004698 0.000105 0.000282 0.000017 -0.000011 2 C 0.007365 -0.017009 -0.005221 0.001992 0.000105 -0.000442 3 H 0.000919 -0.001185 -0.003769 0.000636 -0.000008 -0.000071 4 H 0.000958 -0.002182 0.001798 -0.000410 -0.000023 0.000003 5 C -0.010412 0.029311 -0.056546 0.001294 -0.000715 0.000265 6 C 0.013211 -0.013082 -0.003259 0.025709 0.007155 -0.001978 7 H 0.002535 0.005631 -0.025217 0.003004 0.000573 -0.000667 8 H 0.005631 -0.015777 0.053622 -0.001035 0.000943 -0.000142 9 C -0.025217 0.053622 1.260739 -0.107908 -0.019381 0.012388 10 C 0.003004 -0.001035 -0.107908 -0.037227 0.001924 0.003604 11 H 0.000573 0.000943 -0.019381 0.001924 -0.001242 0.001957 12 H -0.000667 -0.000142 0.012388 0.003604 0.001957 0.029589 13 H 0.001161 -0.001361 -0.022074 0.012519 0.001079 -0.006375 14 C -0.000948 0.002796 -0.008856 0.000336 -0.000220 -0.000438 15 H 0.000698 -0.000309 -0.010995 0.000567 -0.000075 0.000064 16 H 0.002852 -0.002396 -0.027358 0.003009 0.000015 -0.000586 17 H -0.002369 0.001615 0.028808 -0.002546 0.000032 0.000176 18 O -0.000060 0.003183 -0.033045 0.002546 -0.000148 -0.000429 19 O 0.000159 -0.000366 -0.002232 0.000108 -0.000018 -0.000042 20 H 0.000031 -0.000173 0.000551 -0.000031 0.000001 -0.000010 21 O 0.002040 -0.007056 -0.126534 0.015243 0.001641 0.001214 22 H 0.000106 0.001043 -0.020898 0.000849 -0.000259 0.000614 13 14 15 16 17 18 1 H 0.000054 -0.001331 -0.000072 -0.000145 0.000970 -0.002012 2 C 0.000277 0.004665 0.000578 0.002504 -0.009355 0.002753 3 H 0.000063 0.000122 0.000430 0.001116 -0.002424 0.000825 4 H -0.000036 0.002788 -0.000208 -0.001616 0.002146 0.000516 5 C 0.001118 -0.010786 0.002274 0.012668 -0.006402 -0.003572 6 C 0.001163 0.008988 0.002787 0.000958 -0.004696 0.012352 7 H 0.001161 -0.000948 0.000698 0.002852 -0.002369 -0.000060 8 H -0.001361 0.002796 -0.000309 -0.002396 0.001615 0.003183 9 C -0.022074 -0.008856 -0.010995 -0.027358 0.028808 -0.033045 10 C 0.012519 0.000336 0.000567 0.003009 -0.002546 0.002546 11 H 0.001079 -0.000220 -0.000075 0.000015 0.000032 -0.000148 12 H -0.006375 -0.000438 0.000064 -0.000586 0.000176 -0.000429 13 H 0.017625 0.000778 -0.000076 0.000867 -0.000243 0.000613 14 C 0.000778 0.033469 0.001191 0.003526 -0.011027 -0.000351 15 H -0.000076 0.001191 -0.000469 0.001754 -0.005813 0.001637 16 H 0.000867 0.003526 0.001754 0.003915 -0.015825 0.003233 17 H -0.000243 -0.011027 -0.005813 -0.015825 0.038017 -0.004429 18 O 0.000613 -0.000351 0.001637 0.003233 -0.004429 0.003073 19 O 0.000033 -0.000954 -0.000200 0.000302 -0.000889 0.001748 20 H 0.000012 0.000330 -0.000053 -0.000278 0.000180 -0.000124 21 O 0.001666 -0.000387 0.000466 0.003650 -0.002918 0.001669 22 H 0.000172 -0.000801 -0.000361 -0.000993 0.001031 -0.001155 19 20 21 22 1 H -0.000602 0.000052 0.000073 0.000364 2 C 0.001852 0.000026 0.000807 -0.000667 3 H 0.000309 0.000031 0.000094 -0.000229 4 H -0.000322 -0.000098 -0.000022 0.000061 5 C 0.000588 -0.000034 0.003107 -0.001971 6 C 0.000438 -0.000403 0.009936 0.011705 7 H 0.000159 0.000031 0.002040 0.000106 8 H -0.000366 -0.000173 -0.007056 0.001043 9 C -0.002232 0.000551 -0.126534 -0.020898 10 C 0.000108 -0.000031 0.015243 0.000849 11 H -0.000018 0.000001 0.001641 -0.000259 12 H -0.000042 -0.000010 0.001214 0.000614 13 H 0.000033 0.000012 0.001666 0.000172 14 C -0.000954 0.000330 -0.000387 -0.000801 15 H -0.000200 -0.000053 0.000466 -0.000361 16 H 0.000302 -0.000278 0.003650 -0.000993 17 H -0.000889 0.000180 -0.002918 0.001031 18 O 0.001748 -0.000124 0.001669 -0.001155 19 O 0.000344 0.000178 0.000202 -0.000127 20 H 0.000178 -0.000211 -0.000048 -0.000007 21 O 0.000202 -0.000048 0.201768 0.012928 22 H -0.000127 -0.000007 0.012928 -0.020846 Mulliken charges and spin densities: 1 2 1 H 0.224711 -0.001472 2 C -1.534062 -0.000121 3 H 0.240679 -0.001702 4 H 0.313019 0.000280 5 C 2.319381 0.001588 6 C -0.490401 0.008821 7 H 0.238406 0.000315 8 H 0.335281 0.040768 9 C 0.555031 0.884720 10 C -1.072485 -0.075533 11 H 0.238312 -0.006648 12 H 0.287629 0.038683 13 H 0.323227 0.009035 14 C -1.402659 0.022888 15 H 0.210242 -0.006186 16 H 0.280496 -0.008828 17 H 0.299419 0.004039 18 O -0.532224 -0.011177 19 O -0.392395 0.000509 20 H 0.173635 -0.000078 21 O -0.823013 0.119539 22 H 0.207772 -0.019442 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.755654 -0.003014 5 C 2.319381 0.001588 6 C 0.083286 0.049904 9 C 0.555031 0.884720 10 C -0.223317 -0.034463 14 C -0.612502 0.011914 18 O -0.532224 -0.011177 19 O -0.218760 0.000430 21 O -0.615241 0.100097 APT charges: 1 1 H -0.000363 2 C -0.029532 3 H 0.003767 4 H 0.008346 5 C 0.454968 6 C 0.052715 7 H 0.002109 8 H -0.053828 9 C 0.324899 10 C 0.080066 11 H 0.001513 12 H -0.057027 13 H -0.008460 14 C -0.049895 15 H 0.013419 16 H 0.006811 17 H -0.000044 18 O -0.363065 19 O -0.301922 20 H 0.237436 21 O -0.660341 22 H 0.338430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.017783 5 C 0.454968 6 C 0.000996 9 C 0.324899 10 C 0.016092 14 C -0.029709 18 O -0.363065 19 O -0.064486 21 O -0.321912 Electronic spatial extent (au): = 1405.2965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8606 Y= -1.6075 Z= 1.3256 Tot= 2.2543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9207 YY= -54.5257 ZZ= -55.7647 XY= 3.4212 XZ= 3.1962 YZ= 2.9088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1836 YY= 2.2113 ZZ= 0.9723 XY= 3.4212 XZ= 3.1962 YZ= 2.9088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0466 YYY= 15.7434 ZZZ= -2.8989 XYY= 12.2370 XXY= -2.5750 XXZ= 7.6862 XZZ= 5.7547 YZZ= 6.1636 YYZ= 6.0838 XYZ= 5.9224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1182.3776 YYYY= -390.2098 ZZZZ= -246.9098 XXXY= 14.8113 XXXZ= 10.4905 YYYX= 33.1792 YYYZ= 2.9026 ZZZX= 2.0538 ZZZY= 2.7135 XXYY= -272.4869 XXZZ= -231.0653 YYZZ= -107.6731 XXYZ= 16.0443 YYXZ= 10.0026 ZZXY= 6.4607 N-N= 5.086437021962D+02 E-N=-2.097665515127D+03 KE= 4.593151743325D+02 Exact polarizability: 104.289 2.136 87.873 0.854 1.720 81.858 Approx polarizability: 99.354 3.593 95.984 1.315 1.006 90.075 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.05377 -0.01919 -0.01793 2 C(13) -0.00135 -1.51393 -0.54021 -0.50499 3 H(1) 0.00004 0.16313 0.05821 0.05442 4 H(1) -0.00003 -0.13186 -0.04705 -0.04398 5 C(13) 0.02264 25.45304 9.08228 8.49022 6 C(13) -0.01078 -12.12366 -4.32602 -4.04402 7 H(1) 0.00058 2.57092 0.91737 0.85757 8 H(1) 0.01865 83.38108 29.75244 27.81293 9 C(13) 0.10150 114.10153 40.71426 38.06017 10 C(13) -0.01213 -13.63942 -4.86688 -4.54962 11 H(1) 0.00322 14.39276 5.13570 4.80091 12 H(1) 0.02377 106.25611 37.91482 35.44322 13 H(1) 0.00717 32.04219 11.43345 10.68812 14 C(13) 0.00326 3.66457 1.30761 1.22237 15 H(1) -0.00003 -0.11614 -0.04144 -0.03874 16 H(1) 0.00040 1.78760 0.63786 0.59628 17 H(1) 0.00015 0.65276 0.23292 0.21774 18 O(17) -0.00111 0.67146 0.23959 0.22397 19 O(17) 0.00042 -0.25460 -0.09085 -0.08492 20 H(1) -0.00002 -0.07475 -0.02667 -0.02493 21 O(17) 0.01944 -11.78254 -4.20430 -3.93023 22 H(1) -0.00187 -8.37442 -2.98820 -2.79340 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002597 -0.001673 -0.000924 2 Atom 0.002500 -0.002125 -0.000374 3 Atom 0.001236 0.000398 -0.001634 4 Atom 0.002423 -0.001274 -0.001148 5 Atom 0.034264 -0.017148 -0.017117 6 Atom 0.017303 -0.005162 -0.012141 7 Atom -0.005687 0.011692 -0.006005 8 Atom 0.000114 -0.003825 0.003710 9 Atom -0.418925 -0.526560 0.945485 10 Atom 0.020831 -0.008788 -0.012043 11 Atom 0.004064 0.003618 -0.007682 12 Atom 0.009556 -0.005947 -0.003610 13 Atom 0.016436 -0.009242 -0.007194 14 Atom 0.009314 -0.005698 -0.003616 15 Atom 0.001536 0.000101 -0.001638 16 Atom 0.007906 -0.008755 0.000849 17 Atom 0.003522 -0.002672 -0.000850 18 Atom 0.005789 -0.006859 0.001070 19 Atom 0.003303 0.000457 -0.003760 20 Atom 0.002539 -0.000821 -0.001718 21 Atom -0.282206 -0.372557 0.654762 22 Atom 0.018361 -0.009107 -0.009253 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002024 -0.001572 0.000834 2 Atom -0.002257 -0.001561 0.000806 3 Atom -0.002745 -0.000388 0.000437 4 Atom -0.001160 -0.000382 0.000258 5 Atom 0.005054 0.006032 0.002847 6 Atom -0.018646 -0.017127 0.009692 7 Atom -0.011390 -0.002285 0.006302 8 Atom -0.006272 -0.008554 0.005651 9 Atom -0.003358 0.378430 -0.009370 10 Atom 0.009303 0.003854 0.001161 11 Atom 0.014320 -0.002641 -0.002205 12 Atom 0.005323 0.006083 0.001487 13 Atom -0.001581 -0.006695 -0.000593 14 Atom -0.007626 0.000858 0.001919 15 Atom -0.004629 0.003962 -0.003332 16 Atom -0.000980 0.012466 0.001260 17 Atom -0.000786 0.002761 0.000024 18 Atom 0.003512 -0.001616 0.000233 19 Atom 0.004501 -0.001014 -0.000509 20 Atom 0.002007 0.000578 0.000368 21 Atom -0.004485 0.229586 -0.049791 22 Atom 0.021843 -0.012611 -0.009791 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.342 -0.479 -0.448 0.3144 0.9325 -0.1780 1 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.3773 0.0493 0.9248 Bcc 0.0040 2.153 0.768 0.718 0.8711 -0.3579 -0.3364 Baa -0.0031 -0.410 -0.146 -0.137 0.3582 0.9309 -0.0713 2 C(13) Bbb -0.0010 -0.141 -0.050 -0.047 0.3646 -0.0692 0.9286 Bcc 0.0041 0.551 0.196 0.184 0.8595 -0.3586 -0.3642 Baa -0.0020 -1.057 -0.377 -0.353 0.6071 0.7491 -0.2651 3 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.2535 0.1335 0.9581 Bcc 0.0037 1.951 0.696 0.651 0.7531 -0.6488 -0.1088 Baa -0.0017 -0.882 -0.315 -0.294 0.2359 0.9258 -0.2955 4 H(1) Bbb -0.0012 -0.615 -0.220 -0.205 0.1845 0.2559 0.9489 Bcc 0.0028 1.497 0.534 0.499 0.9541 -0.2784 -0.1104 Baa -0.0200 -2.682 -0.957 -0.895 -0.0154 -0.6938 0.7200 5 C(13) Bbb -0.0155 -2.082 -0.743 -0.695 -0.1552 0.7130 0.6838 Bcc 0.0355 4.765 1.700 1.589 0.9878 0.1012 0.1187 Baa -0.0202 -2.711 -0.967 -0.904 0.3288 -0.1887 0.9254 6 C(13) Bbb -0.0157 -2.106 -0.752 -0.703 0.4929 0.8701 0.0024 Bcc 0.0359 4.817 1.719 1.607 0.8056 -0.4553 -0.3791 Baa -0.0115 -6.118 -2.183 -2.041 0.8604 0.4741 -0.1871 7 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.2843 -0.1417 0.9482 Bcc 0.0191 10.190 3.636 3.399 -0.4230 0.8690 0.2567 Baa -0.0085 -4.529 -1.616 -1.511 0.6586 0.7432 0.1175 8 H(1) Bbb -0.0060 -3.192 -1.139 -1.065 0.4636 -0.5239 0.7146 Bcc 0.0145 7.721 2.755 2.576 -0.5926 0.4162 0.6896 Baa -0.5267 -70.679 -25.220 -23.576 0.0900 0.9958 -0.0168 9 C(13) Bbb -0.5168 -69.346 -24.744 -23.131 0.9639 -0.0914 -0.2500 Bcc 1.0435 140.025 49.964 46.707 0.2505 -0.0063 0.9681 Baa -0.0125 -1.677 -0.598 -0.559 -0.0935 -0.0763 0.9927 10 C(13) Bbb -0.0115 -1.539 -0.549 -0.513 -0.2817 0.9584 0.0471 Bcc 0.0240 3.215 1.147 1.072 0.9549 0.2752 0.1111 Baa -0.0105 -5.610 -2.002 -1.871 0.7067 -0.6980 0.1156 11 H(1) Bbb -0.0081 -4.320 -1.542 -1.441 0.0100 0.1732 0.9848 Bcc 0.0186 9.930 3.543 3.312 0.7075 0.6948 -0.1293 Baa -0.0077 -4.093 -1.461 -1.365 -0.3500 0.9176 0.1883 12 H(1) Bbb -0.0058 -3.106 -1.108 -1.036 -0.2638 -0.2894 0.9201 Bcc 0.0135 7.199 2.569 2.401 0.8988 0.2724 0.3434 Baa -0.0101 -5.403 -1.928 -1.802 0.1995 0.7664 0.6106 13 H(1) Bbb -0.0081 -4.345 -1.551 -1.449 0.1632 -0.6404 0.7505 Bcc 0.0183 9.748 3.478 3.252 0.9662 -0.0501 -0.2529 Baa -0.0096 -1.292 -0.461 -0.431 0.3654 0.8704 -0.3300 14 C(13) Bbb -0.0029 -0.387 -0.138 -0.129 0.1247 0.3056 0.9440 Bcc 0.0125 1.679 0.599 0.560 0.9225 -0.3861 0.0031 Baa -0.0044 -2.326 -0.830 -0.776 -0.4076 0.2359 0.8822 15 H(1) Bbb -0.0039 -2.060 -0.735 -0.687 0.6167 0.7836 0.0753 Bcc 0.0082 4.386 1.565 1.463 0.6735 -0.5747 0.4649 Baa -0.0103 -5.477 -1.954 -1.827 0.4151 0.7263 -0.5479 16 H(1) Bbb -0.0071 -3.771 -1.346 -1.258 -0.4376 0.6874 0.5797 Bcc 0.0173 9.248 3.300 3.085 0.7976 -0.0009 0.6031 Baa -0.0029 -1.556 -0.555 -0.519 0.2656 0.8922 -0.3653 17 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 -0.3497 0.4422 0.8260 Bcc 0.0049 2.626 0.937 0.876 0.8985 -0.0916 0.4294 Baa -0.0078 0.565 0.202 0.189 -0.2574 0.9636 -0.0721 18 O(17) Bbb 0.0007 -0.053 -0.019 -0.018 0.2185 0.1307 0.9671 Bcc 0.0071 -0.512 -0.183 -0.171 0.9413 0.2331 -0.2442 Baa -0.0039 0.283 0.101 0.094 0.1862 -0.0778 0.9794 19 O(17) Bbb -0.0028 0.203 0.072 0.068 -0.5656 0.8066 0.1716 Bcc 0.0067 -0.486 -0.174 -0.162 0.8034 0.5859 -0.1062 Baa -0.0019 -1.000 -0.357 -0.333 0.1668 -0.5935 0.7874 20 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4077 0.6856 0.6031 Bcc 0.0036 1.902 0.679 0.634 0.8977 0.4216 0.1276 Baa -0.3760 27.206 9.708 9.075 -0.1526 0.9849 0.0816 21 O(17) Bbb -0.3343 24.188 8.631 8.068 0.9623 0.1669 -0.2150 Bcc 0.7103 -51.394 -18.339 -17.143 0.2253 -0.0457 0.9732 Baa -0.0219 -11.709 -4.178 -3.906 -0.3818 0.8755 0.2960 22 H(1) Bbb -0.0140 -7.471 -2.666 -2.492 0.4279 -0.1165 0.8963 Bcc 0.0359 19.179 6.844 6.397 0.8192 0.4689 -0.3301 --------------------------------------------------------------------------------- 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 --- -0.0005 -0.0005 0.0004 3.7926 6.3294 7.9833 Low frequencies --- 54.8243 102.4059 118.4062 Diagonal vibrational polarizability: 18.2313676 37.3046921 19.7532616 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 54.8206 102.4043 118.4050 Red. masses -- 4.1233 2.6460 4.3762 Frc consts -- 0.0073 0.0163 0.0361 IR Inten -- 0.5064 3.3292 1.4499 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.13 -0.07 -0.04 0.18 -0.07 0.07 0.20 0.03 2 6 0.01 0.03 -0.08 -0.01 0.06 -0.08 -0.03 0.06 0.03 3 1 0.00 0.01 -0.17 0.00 0.02 -0.19 -0.17 0.04 -0.12 4 1 0.01 0.00 -0.05 0.01 0.02 -0.08 -0.03 -0.09 0.15 5 6 0.01 -0.02 -0.01 0.01 -0.02 0.06 -0.01 0.07 0.05 6 6 0.00 0.00 -0.01 -0.02 -0.06 0.16 0.01 0.11 -0.02 7 1 -0.02 0.02 0.02 -0.02 -0.03 0.31 0.03 0.09 -0.13 8 1 0.00 -0.03 -0.01 -0.07 -0.21 0.14 0.06 0.21 -0.01 9 6 0.03 0.06 -0.05 -0.02 0.02 0.06 -0.05 0.01 -0.01 10 6 0.06 0.02 0.26 -0.05 0.06 -0.15 0.00 -0.15 0.00 11 1 0.17 0.09 0.45 -0.15 0.12 0.00 0.12 -0.13 0.05 12 1 -0.09 -0.19 0.34 0.16 -0.08 -0.25 0.02 -0.27 -0.01 13 1 0.14 0.11 0.24 -0.17 0.18 -0.37 -0.09 -0.18 -0.05 14 6 0.01 -0.13 -0.02 0.15 -0.09 0.05 -0.06 0.00 0.05 15 1 0.05 -0.16 -0.09 0.36 -0.17 0.03 0.01 -0.04 0.00 16 1 -0.03 -0.19 0.03 0.06 -0.23 0.14 -0.12 -0.07 0.05 17 1 0.00 -0.11 0.00 0.15 0.07 -0.03 -0.08 0.06 0.08 18 8 -0.01 0.01 0.08 -0.08 0.01 0.10 0.05 0.08 0.14 19 8 -0.03 0.01 0.13 -0.02 0.01 -0.08 0.24 -0.17 -0.17 20 1 -0.05 -0.04 0.16 0.09 0.00 -0.04 0.53 -0.11 -0.13 21 8 -0.06 0.02 -0.32 0.02 0.00 -0.07 -0.19 0.02 -0.02 22 1 -0.07 0.05 -0.32 0.04 -0.02 0.02 -0.22 0.13 0.04 4 5 6 A A A Frequencies -- 159.0729 185.1388 221.6417 Red. masses -- 1.4022 1.6053 1.3004 Frc consts -- 0.0209 0.0324 0.0376 IR Inten -- 2.3156 0.4936 9.2869 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.15 0.03 -0.23 -0.17 -0.04 -0.21 -0.24 0.01 2 6 0.05 0.04 0.03 -0.05 -0.03 -0.04 0.04 0.05 0.01 3 1 0.01 0.02 -0.08 0.03 0.00 0.12 0.34 0.09 0.32 4 1 0.02 0.01 0.15 -0.01 0.04 -0.23 0.05 0.36 -0.27 5 6 -0.01 -0.01 0.02 0.02 0.02 0.01 -0.01 0.00 0.01 6 6 0.01 -0.04 -0.02 0.00 0.02 0.06 0.00 -0.01 -0.01 7 1 0.01 -0.03 0.01 0.02 0.02 0.08 0.01 -0.02 -0.03 8 1 0.04 -0.06 -0.02 -0.02 -0.01 0.06 0.02 0.01 -0.01 9 6 0.01 -0.02 -0.05 -0.03 0.00 0.03 0.01 -0.01 -0.01 10 6 -0.01 0.05 0.03 -0.03 -0.02 -0.04 0.00 0.02 0.01 11 1 -0.01 -0.11 -0.40 0.00 -0.18 -0.46 -0.02 0.04 0.05 12 1 -0.22 0.53 0.13 -0.11 0.41 0.00 0.00 -0.01 0.01 13 1 0.17 -0.18 0.43 0.02 -0.29 0.28 0.02 0.06 -0.02 14 6 -0.04 -0.03 0.02 0.11 0.04 0.01 -0.04 -0.05 0.01 15 1 0.13 -0.10 -0.01 -0.06 0.11 0.05 -0.37 0.05 -0.01 16 1 -0.18 -0.16 0.02 0.28 0.18 0.03 0.18 0.16 0.02 17 1 -0.08 0.13 0.05 0.16 -0.14 -0.07 0.00 -0.38 0.04 18 8 -0.05 0.01 0.04 0.05 0.00 -0.01 -0.05 0.02 0.06 19 8 -0.01 0.00 -0.08 0.03 -0.01 0.07 0.00 0.00 -0.07 20 1 0.07 0.01 -0.07 -0.01 -0.02 0.06 0.12 -0.23 0.12 21 8 0.05 -0.02 -0.01 -0.08 -0.01 -0.06 0.03 -0.01 -0.01 22 1 0.06 -0.03 0.01 -0.09 0.03 -0.05 0.04 -0.01 0.02 7 8 9 A A A Frequencies -- 247.4006 257.5194 298.0219 Red. masses -- 1.1209 3.0922 1.1044 Frc consts -- 0.0404 0.1208 0.0578 IR Inten -- 4.9247 6.3347 90.8788 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.34 -0.02 -0.13 0.08 -0.08 -0.07 -0.05 -0.01 2 6 0.00 0.04 -0.02 0.03 0.15 -0.08 -0.03 -0.03 -0.01 3 1 -0.23 -0.01 -0.35 0.25 0.13 0.01 -0.06 -0.01 0.02 4 1 -0.02 -0.21 0.26 0.02 0.35 -0.24 -0.02 -0.05 -0.05 5 6 0.00 0.02 -0.01 -0.03 0.05 -0.04 0.00 0.01 -0.01 6 6 0.00 -0.04 0.02 -0.04 -0.10 0.02 0.00 -0.01 0.00 7 1 0.02 -0.03 0.08 0.06 -0.10 0.16 0.01 -0.01 0.03 8 1 -0.03 -0.09 0.02 -0.10 -0.22 0.00 -0.01 -0.04 0.00 9 6 0.00 -0.02 0.01 -0.05 -0.09 -0.01 0.00 -0.01 -0.01 10 6 -0.01 0.01 0.00 -0.11 0.05 0.04 0.00 -0.01 0.00 11 1 -0.04 0.01 0.00 -0.23 0.10 0.15 0.01 -0.01 0.01 12 1 0.00 0.02 0.00 -0.12 0.01 0.05 -0.01 -0.02 0.01 13 1 0.00 0.02 0.00 -0.01 0.21 -0.03 0.01 -0.01 0.01 14 6 -0.01 0.04 0.00 -0.05 0.13 -0.04 0.00 0.06 -0.01 15 1 -0.39 0.18 0.04 0.14 0.09 0.02 0.20 0.00 0.02 16 1 0.26 0.31 -0.03 -0.20 0.03 -0.11 -0.15 -0.06 -0.04 17 1 0.05 -0.32 0.00 -0.09 0.36 -0.02 -0.03 0.25 0.00 18 8 -0.01 0.02 0.00 0.05 0.05 -0.02 0.01 0.02 0.01 19 8 0.00 -0.01 0.00 0.09 -0.17 0.12 0.00 0.03 -0.01 20 1 0.04 -0.18 0.12 0.05 0.18 -0.13 0.12 -0.73 0.54 21 8 0.03 -0.03 -0.01 0.07 -0.10 0.00 0.02 -0.01 0.00 22 1 0.04 -0.04 0.00 0.08 -0.16 0.03 0.02 -0.01 0.02 10 11 12 A A A Frequencies -- 315.5347 329.4442 350.7203 Red. masses -- 2.8179 3.0229 3.9005 Frc consts -- 0.1653 0.1933 0.2827 IR Inten -- 2.8157 0.4336 4.1707 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 0.03 0.09 0.13 0.13 -0.02 -0.05 -0.06 -0.02 2 6 0.21 0.02 0.10 0.10 0.09 -0.02 -0.03 -0.04 -0.02 3 1 0.26 0.00 0.06 0.24 0.04 -0.07 -0.09 -0.02 0.01 4 1 0.11 0.13 0.31 0.05 0.23 0.02 0.00 -0.10 -0.04 5 6 0.04 -0.03 -0.04 -0.01 -0.02 -0.04 0.05 0.04 -0.02 6 6 -0.02 0.01 -0.02 -0.02 0.00 0.10 -0.01 0.00 0.09 7 1 -0.03 0.00 -0.04 -0.08 0.04 0.26 0.11 -0.02 0.10 8 1 -0.03 0.03 -0.01 -0.19 -0.12 0.09 -0.19 0.05 0.09 9 6 -0.08 0.00 0.00 0.08 0.11 0.17 0.00 -0.06 0.23 10 6 -0.13 0.11 0.02 0.14 -0.06 -0.04 -0.06 0.04 0.00 11 1 -0.28 0.14 0.10 0.26 -0.14 -0.25 -0.25 0.01 -0.08 12 1 -0.12 0.11 0.01 0.30 0.05 -0.12 0.13 0.19 -0.09 13 1 -0.05 0.25 -0.04 -0.07 -0.30 0.00 -0.11 0.06 -0.06 14 6 0.09 -0.06 -0.05 -0.11 0.01 -0.03 -0.20 -0.12 -0.03 15 1 0.11 -0.07 -0.08 -0.07 -0.01 -0.06 -0.26 -0.18 -0.27 16 1 0.11 -0.08 0.02 -0.23 -0.05 -0.11 -0.32 -0.22 -0.06 17 1 0.11 -0.09 -0.08 -0.17 0.09 0.08 -0.28 -0.17 0.23 18 8 0.05 -0.05 -0.08 -0.03 -0.06 -0.10 0.15 0.04 -0.06 19 8 0.01 -0.01 0.01 -0.06 -0.13 0.02 0.11 0.20 -0.04 20 1 -0.02 -0.31 0.20 -0.09 -0.20 0.06 0.04 0.10 0.01 21 8 -0.17 0.01 0.03 -0.03 0.10 -0.02 0.00 -0.10 -0.07 22 1 -0.20 0.09 -0.01 -0.05 0.14 -0.05 0.00 -0.12 -0.10 13 14 15 A A A Frequencies -- 396.3766 418.1533 452.9300 Red. masses -- 2.1427 2.5177 2.8805 Frc consts -- 0.1983 0.2594 0.3482 IR Inten -- 2.7020 1.1636 10.2265 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 0.02 0.17 -0.21 0.14 -0.11 0.35 0.02 2 6 0.00 0.00 0.03 -0.05 0.02 0.16 -0.04 0.14 0.00 3 1 -0.01 0.01 0.02 -0.17 0.10 0.35 0.14 0.05 -0.18 4 1 -0.01 0.00 0.07 -0.09 0.01 0.32 -0.06 0.25 -0.02 5 6 -0.03 -0.01 0.00 -0.08 0.12 -0.08 -0.05 0.00 0.11 6 6 0.00 0.08 -0.09 -0.07 0.00 0.00 -0.05 0.09 0.01 7 1 0.01 -0.01 -0.56 0.01 0.01 0.16 -0.06 0.04 -0.27 8 1 0.00 0.60 -0.03 -0.18 -0.13 -0.02 0.09 0.34 0.04 9 6 0.06 -0.05 0.20 -0.02 0.01 0.02 -0.10 0.02 -0.03 10 6 0.01 0.04 0.00 0.00 -0.06 0.00 -0.08 -0.09 0.01 11 1 -0.17 0.03 -0.07 0.11 -0.08 -0.04 0.10 -0.09 0.01 12 1 0.21 0.17 -0.10 0.01 -0.09 0.00 -0.14 -0.17 0.04 13 1 -0.04 0.08 -0.08 -0.08 -0.16 0.03 -0.15 -0.20 0.06 14 6 0.05 0.05 -0.01 0.08 -0.09 -0.11 0.03 -0.05 0.14 15 1 0.13 0.06 0.09 0.13 -0.17 -0.29 0.07 -0.10 0.05 16 1 0.05 0.05 0.00 0.15 -0.19 0.18 0.05 -0.12 0.27 17 1 0.07 0.13 -0.11 0.14 -0.19 -0.24 0.06 -0.10 0.09 18 8 -0.06 0.00 0.04 -0.03 0.13 -0.04 0.09 -0.10 -0.15 19 8 -0.05 -0.06 0.00 0.01 -0.05 0.03 0.00 0.01 -0.02 20 1 0.00 -0.03 -0.01 0.04 -0.01 0.01 -0.10 -0.18 0.08 21 8 0.02 -0.09 -0.08 0.10 -0.01 -0.03 0.12 0.01 -0.02 22 1 0.02 -0.09 -0.07 0.14 -0.09 0.05 0.16 -0.19 -0.13 16 17 18 A A A Frequencies -- 502.1631 582.4993 609.9182 Red. masses -- 3.0562 1.0958 3.0349 Frc consts -- 0.4541 0.2191 0.6652 IR Inten -- 3.5759 67.6909 4.1367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.10 0.04 -0.02 0.00 0.00 0.03 -0.21 -0.06 2 6 -0.13 0.09 0.03 0.00 -0.01 -0.01 0.10 -0.09 -0.05 3 1 -0.22 0.11 0.04 -0.02 0.00 -0.01 -0.14 -0.01 0.06 4 1 -0.06 -0.04 -0.08 0.02 -0.03 -0.03 0.19 -0.33 -0.14 5 6 0.00 0.13 0.06 0.02 0.01 0.00 0.17 0.11 -0.01 6 6 0.13 -0.02 0.00 0.02 0.01 0.01 0.13 0.12 0.12 7 1 0.18 -0.02 0.05 0.03 0.00 -0.03 0.20 0.08 -0.02 8 1 0.21 -0.09 -0.01 0.03 0.06 0.02 0.16 0.21 0.12 9 6 0.12 -0.08 -0.05 0.00 0.00 0.00 -0.08 0.01 -0.02 10 6 0.12 0.09 -0.02 0.00 0.00 0.01 -0.14 -0.04 0.01 11 1 -0.13 0.12 0.04 0.01 0.01 0.03 -0.07 -0.03 0.05 12 1 0.11 0.19 -0.01 -0.04 -0.02 0.02 -0.22 -0.09 0.05 13 1 0.28 0.29 -0.06 0.02 0.02 0.02 -0.12 -0.06 0.05 14 6 0.01 -0.06 0.09 0.00 0.00 0.01 -0.01 0.01 0.00 15 1 0.02 -0.15 -0.18 -0.02 -0.01 -0.03 -0.14 -0.04 -0.25 16 1 -0.02 -0.20 0.29 -0.02 -0.02 0.02 -0.17 -0.08 -0.10 17 1 0.00 -0.17 0.14 -0.02 -0.02 0.06 -0.13 -0.06 0.35 18 8 -0.02 0.03 -0.14 0.00 0.00 -0.04 -0.08 0.06 -0.02 19 8 -0.05 -0.09 0.01 -0.01 -0.01 0.00 -0.10 -0.11 0.00 20 1 -0.09 -0.14 0.03 -0.02 0.00 -0.01 -0.04 -0.05 -0.03 21 8 -0.11 -0.06 0.04 -0.01 -0.01 -0.05 0.07 0.02 0.00 22 1 -0.20 0.14 -0.17 0.15 0.09 0.97 0.06 -0.14 -0.27 19 20 21 A A A Frequencies -- 765.0748 838.9738 866.0337 Red. masses -- 4.2330 3.3263 2.5716 Frc consts -- 1.4598 1.3794 1.1364 IR Inten -- 3.9872 3.6456 12.2193 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.19 -0.10 0.23 -0.05 -0.05 0.13 -0.13 -0.06 2 6 0.14 -0.12 -0.09 0.04 -0.10 -0.05 0.05 -0.02 -0.05 3 1 0.04 -0.10 -0.07 0.28 -0.16 -0.09 -0.01 0.02 0.05 4 1 0.19 -0.25 -0.16 -0.07 0.16 0.12 0.04 -0.04 0.00 5 6 -0.02 -0.01 -0.01 -0.08 -0.08 0.01 0.01 0.11 -0.06 6 6 -0.13 -0.14 -0.16 -0.11 0.14 0.23 -0.08 0.21 -0.10 7 1 -0.21 -0.12 -0.13 -0.25 0.11 -0.10 0.03 0.31 0.55 8 1 -0.18 -0.13 -0.15 -0.01 0.39 0.24 -0.36 -0.38 -0.18 9 6 0.00 0.02 0.05 -0.05 -0.02 -0.13 -0.01 0.00 0.00 10 6 0.00 0.00 0.02 0.17 0.05 -0.06 0.05 0.01 0.00 11 1 0.05 -0.03 -0.06 0.22 0.10 0.07 -0.02 0.01 0.00 12 1 0.13 -0.01 -0.05 -0.11 0.01 0.07 0.07 0.06 -0.01 13 1 -0.14 -0.09 -0.03 0.39 0.15 0.05 0.09 0.06 -0.02 14 6 0.01 -0.01 0.30 -0.01 -0.01 -0.01 -0.01 0.02 0.10 15 1 0.03 -0.03 0.28 -0.02 0.01 0.06 0.06 -0.02 0.06 16 1 0.02 -0.05 0.39 -0.02 0.02 -0.06 0.05 -0.02 0.25 17 1 0.01 -0.04 0.30 -0.01 0.02 -0.02 0.03 -0.01 0.03 18 8 -0.05 0.22 -0.12 -0.03 0.11 -0.05 0.03 -0.11 0.06 19 8 0.04 -0.01 0.03 0.02 0.00 0.01 -0.05 -0.01 -0.02 20 1 0.06 0.01 0.02 0.05 0.01 0.01 -0.06 -0.01 -0.02 21 8 0.00 0.04 0.00 -0.01 -0.14 0.02 0.01 -0.11 0.00 22 1 -0.01 0.05 -0.06 -0.03 -0.12 -0.03 0.03 -0.15 0.06 22 23 24 A A A Frequencies -- 911.4913 946.8920 1004.7827 Red. masses -- 2.1268 1.4506 1.8371 Frc consts -- 1.0411 0.7663 1.0928 IR Inten -- 5.5642 0.2715 2.4650 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.04 -0.03 -0.24 0.27 0.07 -0.33 0.29 0.13 2 6 -0.03 -0.07 -0.02 0.07 -0.09 0.04 -0.01 0.01 0.10 3 1 0.28 -0.16 -0.11 0.23 -0.23 -0.31 0.02 -0.07 -0.15 4 1 -0.15 0.25 0.12 0.15 -0.06 -0.27 0.08 -0.03 -0.17 5 6 -0.11 -0.07 -0.01 -0.04 0.04 0.08 0.06 -0.10 0.07 6 6 0.18 0.10 -0.01 -0.01 -0.01 -0.01 -0.02 0.08 -0.06 7 1 0.26 0.13 0.28 0.01 -0.01 0.01 -0.22 0.16 0.20 8 1 0.16 -0.21 -0.03 0.03 -0.02 -0.01 0.10 -0.24 -0.09 9 6 0.05 -0.01 0.03 0.00 0.00 0.00 -0.01 0.03 -0.03 10 6 -0.09 -0.06 0.01 0.00 0.01 0.01 0.00 0.03 0.06 11 1 -0.29 -0.05 0.03 0.02 0.00 -0.02 0.02 -0.04 -0.13 12 1 -0.07 0.05 0.01 0.04 0.00 -0.01 0.30 0.03 -0.10 13 1 0.00 0.05 -0.01 -0.04 -0.02 -0.01 -0.29 -0.10 -0.08 14 6 -0.07 -0.05 0.03 -0.05 0.09 -0.07 0.06 -0.05 -0.05 15 1 0.11 0.01 0.37 0.10 -0.08 -0.43 -0.09 0.05 0.10 16 1 0.12 0.09 0.09 0.07 -0.10 0.43 -0.07 0.05 -0.42 17 1 0.06 0.09 -0.37 0.07 -0.17 -0.30 -0.04 0.08 0.15 18 8 0.00 0.08 -0.04 0.00 0.00 0.02 0.02 0.09 -0.03 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 20 1 0.03 0.00 0.01 0.03 0.01 0.00 0.05 0.00 0.00 21 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.07 0.01 22 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 -0.10 0.02 25 26 27 A A A Frequencies -- 1008.0155 1013.6478 1024.5212 Red. masses -- 1.5157 1.3122 9.1846 Frc consts -- 0.9074 0.7944 5.6800 IR Inten -- 11.3900 0.9368 2.4224 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.06 -0.02 0.30 -0.03 -0.06 0.08 0.01 -0.01 2 6 0.01 0.01 -0.01 -0.07 -0.06 -0.05 -0.02 -0.02 -0.01 3 1 -0.07 0.04 0.04 0.30 -0.13 -0.03 0.13 -0.06 -0.04 4 1 0.03 -0.07 -0.01 -0.25 0.34 0.24 -0.07 0.10 0.06 5 6 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 6 6 0.06 -0.03 0.00 0.02 -0.02 -0.01 -0.07 -0.11 0.02 7 1 0.23 -0.07 -0.03 0.12 -0.04 -0.03 -0.07 -0.15 -0.20 8 1 0.05 0.01 0.00 0.18 -0.05 -0.01 -0.22 0.14 0.04 9 6 -0.03 0.03 0.03 -0.01 0.00 -0.03 0.00 -0.04 0.01 10 6 -0.02 0.14 -0.03 0.00 0.05 0.06 0.03 -0.06 -0.04 11 1 0.67 0.12 -0.03 0.10 -0.03 -0.12 -0.18 0.00 0.10 12 1 -0.09 -0.29 0.02 0.27 -0.01 -0.09 -0.17 0.07 0.06 13 1 -0.30 -0.28 0.13 -0.30 -0.12 -0.06 0.33 0.16 0.02 14 6 -0.05 -0.03 0.01 0.06 0.06 0.02 0.00 0.01 0.01 15 1 0.08 0.00 0.21 -0.09 -0.01 -0.32 0.00 0.00 0.00 16 1 0.09 0.06 0.07 -0.11 -0.10 0.03 0.00 -0.01 0.05 17 1 0.04 0.05 -0.26 -0.04 -0.10 0.35 0.00 -0.02 0.05 18 8 0.04 0.00 0.01 0.00 -0.01 0.02 0.49 0.19 0.15 19 8 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.43 -0.12 -0.14 20 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.14 0.07 -0.12 21 8 -0.02 -0.08 0.01 0.00 -0.01 0.00 -0.01 0.09 -0.01 22 1 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.06 0.02 28 29 30 A A A Frequencies -- 1040.1720 1135.3831 1180.7413 Red. masses -- 1.4984 1.5913 1.7820 Frc consts -- 0.9552 1.2086 1.4637 IR Inten -- 1.8835 9.6598 47.4123 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.19 -0.05 -0.12 0.26 0.08 -0.08 0.17 0.05 2 6 0.05 0.03 -0.04 -0.02 -0.06 0.06 -0.02 -0.03 0.04 3 1 -0.18 0.12 0.12 0.20 -0.17 -0.19 0.10 -0.09 -0.10 4 1 0.09 -0.18 -0.01 -0.02 0.12 -0.09 -0.03 0.11 -0.05 5 6 -0.02 0.03 0.01 0.04 0.09 -0.05 0.05 0.06 -0.08 6 6 -0.01 -0.01 0.07 -0.01 -0.02 0.00 -0.04 0.01 0.06 7 1 0.03 -0.04 -0.10 0.59 -0.16 -0.06 -0.14 0.01 -0.05 8 1 0.15 0.11 0.08 -0.35 0.10 0.00 -0.44 0.23 0.06 9 6 -0.04 -0.01 -0.10 -0.12 -0.05 -0.01 0.17 -0.03 -0.09 10 6 0.03 -0.01 0.12 0.07 0.01 0.01 -0.09 0.01 0.03 11 1 -0.23 -0.12 -0.21 0.05 0.00 -0.03 -0.07 -0.04 -0.07 12 1 0.55 0.19 -0.16 0.13 0.07 -0.03 -0.02 -0.11 0.00 13 1 -0.29 0.00 -0.20 0.10 0.09 -0.04 -0.27 -0.14 -0.01 14 6 -0.06 -0.02 0.00 0.01 -0.07 0.01 -0.01 -0.03 0.02 15 1 0.09 -0.01 0.17 -0.02 0.03 0.27 0.03 0.00 0.15 16 1 0.10 0.06 0.11 0.03 0.08 -0.19 0.05 0.04 0.01 17 1 0.04 0.04 -0.30 -0.02 0.12 0.03 -0.01 0.05 -0.01 18 8 0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.01 19 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.01 21 8 0.00 0.01 0.00 0.00 0.06 0.00 0.03 -0.03 0.00 22 1 0.02 -0.05 0.03 0.06 -0.19 0.00 -0.16 0.63 -0.02 31 32 33 A A A Frequencies -- 1216.2230 1264.9044 1301.1757 Red. masses -- 2.5549 1.9826 2.2637 Frc consts -- 2.2266 1.8689 2.2581 IR Inten -- 34.7005 19.1217 42.6698 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.15 -0.07 0.20 0.13 -0.02 0.18 -0.14 -0.08 2 6 0.05 -0.05 -0.05 -0.08 -0.05 -0.02 -0.03 0.02 -0.08 3 1 0.17 -0.08 -0.05 0.21 -0.07 0.05 0.07 0.08 0.22 4 1 0.09 -0.14 -0.08 -0.18 0.25 0.10 -0.11 -0.04 0.24 5 6 -0.13 0.21 0.18 0.22 0.11 0.03 0.10 -0.07 0.24 6 6 -0.10 -0.01 -0.03 -0.03 -0.05 -0.02 -0.02 0.04 -0.05 7 1 0.09 -0.03 0.06 -0.56 0.06 -0.06 0.21 0.01 0.11 8 1 0.45 -0.07 -0.01 0.28 -0.05 -0.01 -0.66 0.05 -0.06 9 6 0.06 -0.02 0.04 -0.02 0.04 0.03 0.01 -0.13 -0.02 10 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.03 0.01 11 1 0.00 0.01 0.04 -0.03 0.01 0.05 0.11 0.00 -0.07 12 1 -0.08 -0.04 0.02 -0.03 0.03 0.01 0.05 -0.09 -0.02 13 1 0.04 -0.02 0.05 0.05 0.01 0.01 -0.03 -0.03 0.03 14 6 0.05 -0.10 -0.07 -0.09 -0.04 -0.01 -0.03 0.02 -0.03 15 1 -0.16 0.07 0.18 0.16 -0.05 0.17 0.06 -0.07 -0.22 16 1 -0.03 0.10 -0.48 0.18 0.15 0.08 -0.02 0.06 -0.11 17 1 -0.05 0.24 0.03 0.01 0.08 -0.30 0.07 -0.05 -0.27 18 8 0.01 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.03 -0.04 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 20 1 -0.05 -0.03 0.01 0.00 -0.01 0.00 0.11 0.00 0.03 21 8 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.06 -0.01 22 1 -0.07 0.33 0.01 0.05 -0.24 0.03 -0.01 0.11 -0.01 34 35 36 A A A Frequencies -- 1355.4540 1360.7780 1406.7639 Red. masses -- 1.8211 2.0908 1.2813 Frc consts -- 1.9713 2.2811 1.4940 IR Inten -- 59.2803 25.5103 20.4283 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.00 0.09 -0.09 -0.03 0.16 -0.17 0.01 2 6 -0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.04 0.04 0.04 3 1 0.01 0.03 0.08 0.11 -0.03 -0.02 0.17 -0.07 -0.17 4 1 -0.04 0.00 0.07 0.01 -0.08 0.01 0.07 -0.16 -0.15 5 6 0.09 -0.07 0.02 -0.06 0.06 0.07 0.00 0.00 -0.04 6 6 -0.12 0.00 -0.02 0.13 -0.08 -0.02 0.03 0.00 0.01 7 1 0.70 -0.18 -0.02 -0.12 -0.03 -0.08 -0.10 0.00 -0.11 8 1 0.24 -0.03 -0.01 -0.62 0.14 -0.02 -0.03 -0.10 -0.01 9 6 -0.02 0.17 0.00 0.00 0.21 -0.03 -0.04 0.02 0.00 10 6 0.01 -0.06 0.00 0.05 -0.03 0.01 -0.07 -0.04 0.00 11 1 -0.12 -0.01 0.08 -0.33 -0.01 0.02 0.33 -0.01 0.08 12 1 -0.09 0.19 0.04 -0.26 0.12 0.14 0.27 0.18 -0.15 13 1 0.04 0.09 -0.11 -0.21 -0.05 -0.18 0.25 0.20 0.05 14 6 -0.03 0.02 -0.01 0.03 -0.02 0.01 0.00 -0.01 0.10 15 1 0.11 -0.03 0.00 -0.13 0.00 -0.11 -0.06 -0.12 -0.34 16 1 0.04 0.01 0.09 -0.08 0.01 -0.19 -0.10 0.14 -0.31 17 1 0.01 -0.08 -0.05 0.04 0.08 -0.10 0.14 0.06 -0.31 18 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.04 0.01 0.04 0.00 0.01 0.04 0.01 0.01 21 8 0.03 -0.09 0.01 -0.02 -0.08 0.02 0.02 -0.02 0.00 22 1 -0.12 0.43 -0.02 0.03 -0.25 0.02 -0.04 0.19 0.00 37 38 39 A A A Frequencies -- 1409.9808 1413.0362 1424.0470 Red. masses -- 1.1540 1.3356 1.2490 Frc consts -- 1.3517 1.5711 1.4923 IR Inten -- 44.0545 49.1694 20.0687 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 0.01 -0.21 0.24 -0.01 -0.23 0.27 0.01 2 6 0.00 0.01 0.01 0.06 -0.06 -0.05 0.06 -0.06 -0.03 3 1 -0.02 -0.01 -0.06 -0.28 0.09 0.22 -0.35 0.10 0.19 4 1 0.02 0.00 -0.06 -0.10 0.27 0.18 -0.09 0.33 0.14 5 6 0.00 0.01 -0.03 -0.03 0.03 0.03 -0.01 0.01 -0.02 6 6 -0.02 0.01 0.01 0.06 -0.02 0.00 -0.02 0.01 0.01 7 1 0.02 0.00 -0.01 -0.15 0.01 -0.08 0.05 -0.02 -0.06 8 1 0.09 -0.01 0.01 -0.18 -0.05 -0.02 0.12 -0.08 0.00 9 6 0.03 -0.02 0.00 -0.04 0.03 0.00 0.00 -0.01 0.01 10 6 0.02 0.02 0.00 -0.06 -0.04 0.01 0.04 0.01 0.00 11 1 -0.12 0.01 -0.03 0.33 -0.01 0.08 -0.14 0.01 -0.02 12 1 -0.09 -0.10 0.05 0.26 0.21 -0.14 -0.12 -0.07 0.07 13 1 -0.09 -0.09 0.01 0.24 0.21 0.03 -0.10 -0.09 -0.02 14 6 0.00 -0.01 0.03 0.01 -0.01 -0.05 0.01 -0.01 0.10 15 1 -0.01 -0.04 -0.09 -0.04 0.07 0.15 -0.10 -0.12 -0.36 16 1 0.01 0.06 -0.07 0.04 -0.07 0.12 -0.10 0.14 -0.32 17 1 0.02 0.05 -0.04 -0.06 0.03 0.14 0.14 0.10 -0.34 18 8 -0.01 -0.04 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.01 19 8 -0.04 0.02 0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 20 1 0.89 0.24 0.15 0.31 0.09 0.05 -0.16 -0.05 -0.02 21 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 22 1 0.03 -0.11 0.00 -0.04 0.16 -0.01 0.00 0.02 0.01 40 41 42 A A A Frequencies -- 1454.8218 1466.2025 1474.2282 Red. masses -- 1.2368 1.4050 1.0945 Frc consts -- 1.5423 1.7796 1.4015 IR Inten -- 15.8914 30.6469 12.0689 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.02 0.00 0.01 0.14 0.00 -0.03 -0.10 0.00 2 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 3 1 -0.07 0.00 -0.04 0.10 0.03 0.16 -0.05 -0.02 -0.11 4 1 -0.02 0.08 0.04 0.02 -0.12 0.01 -0.01 0.06 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.04 -0.06 -0.03 -0.05 0.04 0.05 0.02 0.00 -0.01 7 1 0.13 0.03 0.57 0.21 -0.11 -0.43 -0.06 0.03 0.09 8 1 0.10 0.61 0.05 -0.09 -0.36 -0.01 -0.01 0.07 0.00 9 6 0.08 0.04 -0.03 0.13 0.04 -0.04 -0.05 -0.03 -0.01 10 6 -0.07 -0.01 0.00 -0.07 -0.01 -0.02 0.04 0.00 -0.05 11 1 0.09 0.00 0.05 -0.03 0.09 0.25 -0.12 0.26 0.62 12 1 0.19 -0.01 -0.11 0.21 0.03 -0.14 0.12 0.38 -0.07 13 1 0.14 0.03 0.14 0.06 -0.18 0.27 -0.19 -0.44 0.19 14 6 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.03 -0.05 -0.12 0.04 0.01 0.10 -0.04 -0.01 16 1 -0.05 0.02 -0.09 -0.02 -0.07 0.06 0.05 0.06 -0.03 17 1 0.04 -0.05 -0.06 0.01 0.08 -0.04 -0.02 -0.04 0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.05 -0.02 -0.01 0.01 0.00 0.00 21 8 -0.03 0.00 0.01 -0.04 0.00 0.01 0.01 0.00 0.00 22 1 0.07 -0.33 0.01 0.11 -0.47 0.04 -0.03 0.15 0.00 43 44 45 A A A Frequencies -- 1484.7023 1496.7200 1498.4195 Red. masses -- 1.0755 1.0638 1.1116 Frc consts -- 1.3968 1.4041 1.4705 IR Inten -- 3.8326 3.6311 3.3158 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.40 0.00 0.30 -0.10 0.00 -0.05 0.06 0.00 2 6 -0.03 -0.02 -0.01 0.00 -0.02 0.03 0.00 0.00 -0.01 3 1 0.16 0.07 0.39 -0.35 0.00 -0.18 0.08 0.01 0.07 4 1 0.08 -0.20 -0.19 0.02 0.35 -0.34 0.00 -0.09 0.05 5 6 0.00 -0.01 -0.02 0.01 0.01 0.03 0.00 0.00 -0.01 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 7 1 -0.05 0.04 0.15 0.03 -0.02 -0.10 0.02 0.01 0.04 8 1 0.06 0.13 0.01 -0.04 -0.09 -0.01 0.05 0.03 0.01 9 6 -0.04 -0.02 0.01 0.03 0.00 0.00 0.06 -0.05 0.00 10 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.01 11 1 -0.04 0.04 0.08 0.09 0.00 0.01 0.42 0.01 0.12 12 1 0.01 0.04 0.00 -0.06 0.09 0.03 -0.30 0.50 0.15 13 1 -0.03 -0.07 0.03 -0.06 0.04 -0.09 -0.33 0.16 -0.46 14 6 0.03 0.02 0.01 0.00 0.04 -0.01 0.00 -0.01 0.00 15 1 -0.31 0.16 0.14 0.17 0.05 0.23 -0.05 -0.01 -0.06 16 1 -0.31 -0.33 0.06 -0.29 -0.14 -0.16 0.06 0.03 0.03 17 1 0.12 -0.05 -0.24 0.10 -0.45 -0.09 -0.02 0.11 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 22 1 -0.03 0.12 -0.01 0.02 -0.09 0.01 0.04 -0.17 0.01 46 47 48 A A A Frequencies -- 1504.4616 1517.2177 2958.7581 Red. masses -- 1.0623 1.0564 1.0696 Frc consts -- 1.4167 1.4328 5.5171 IR Inten -- 7.3311 6.3283 34.9879 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.35 0.00 -0.45 -0.12 0.00 0.00 0.00 -0.02 2 6 -0.01 -0.02 -0.02 0.02 0.02 -0.02 0.00 0.00 0.00 3 1 0.13 0.07 0.36 0.26 -0.06 -0.08 0.00 0.00 0.00 4 1 0.07 -0.21 -0.11 -0.08 -0.19 0.47 0.00 0.00 0.00 5 6 -0.05 0.01 -0.01 0.01 0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 7 1 -0.02 0.01 0.00 -0.05 0.00 -0.06 0.03 0.15 -0.04 8 1 -0.01 0.01 0.00 0.05 -0.06 0.00 -0.03 -0.11 0.93 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 11 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.06 0.03 12 1 0.01 -0.02 0.00 -0.02 0.00 0.01 -0.12 0.00 -0.26 13 1 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.03 0.03 0.04 14 6 -0.03 0.01 0.01 0.00 0.03 0.01 0.00 0.00 0.00 15 1 0.52 -0.19 -0.04 0.12 0.05 0.22 0.00 0.00 0.00 16 1 0.12 0.30 -0.27 -0.31 -0.15 -0.19 0.00 0.00 0.00 17 1 -0.05 -0.32 0.24 0.13 -0.41 -0.13 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.04 0.02 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 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2968.5233 3055.6379 3059.9442 Red. masses -- 1.0594 1.0352 1.0360 Frc consts -- 5.5003 5.6948 5.7155 IR Inten -- 72.3281 15.5894 10.4231 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.02 0.02 -0.26 0.04 -0.04 0.54 2 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.02 3 1 0.00 0.00 0.00 -0.06 -0.26 0.08 0.11 0.53 -0.16 4 1 0.00 0.00 0.00 0.20 0.05 0.06 -0.41 -0.11 -0.13 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 8 1 -0.01 -0.03 0.29 0.00 0.00 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.16 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.40 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.10 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 15 1 0.00 0.00 0.00 0.15 0.46 -0.14 0.07 0.21 -0.07 16 1 0.00 0.00 0.00 0.34 -0.37 -0.21 0.17 -0.19 -0.11 17 1 0.00 0.00 0.00 -0.47 -0.08 -0.16 -0.23 -0.04 -0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -- 3080.9563 3102.5995 3131.0118 Red. masses -- 1.0732 1.0885 1.1020 Frc consts -- 6.0021 6.1734 6.3649 IR Inten -- 16.1454 7.5556 15.3707 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.08 0.02 0.00 -0.01 0.00 7 1 -0.01 -0.05 0.01 0.21 0.94 -0.17 0.01 0.07 -0.01 8 1 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.07 0.00 0.01 0.00 0.03 -0.09 -0.01 11 1 0.01 0.57 -0.21 0.00 -0.02 0.01 0.02 0.71 -0.28 12 1 -0.11 0.00 -0.20 0.00 0.00 0.00 -0.01 -0.02 -0.03 13 1 0.41 -0.45 -0.44 0.05 -0.05 -0.06 -0.34 0.36 0.38 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.03 -0.09 0.03 16 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.04 -0.04 -0.02 17 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -- 3132.4405 3136.4893 3138.6243 Red. masses -- 1.1018 1.1019 1.1034 Frc consts -- 6.3699 6.3869 6.4040 IR Inten -- 8.2585 29.0464 13.7113 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 0.36 0.04 -0.02 0.54 -0.01 0.01 -0.15 2 6 0.02 0.04 -0.04 0.01 0.05 -0.06 0.01 0.00 0.02 3 1 -0.08 -0.40 0.12 -0.12 -0.55 0.16 0.02 0.07 -0.02 4 1 -0.13 -0.03 -0.05 -0.07 -0.01 -0.03 -0.08 -0.02 -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 0.01 0.00 -0.02 -0.09 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.02 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 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.07 -0.03 0.00 -0.05 0.02 0.00 0.01 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 0.03 0.03 0.02 -0.02 -0.02 0.00 0.01 0.01 14 6 -0.02 -0.07 0.00 -0.01 0.05 0.00 -0.09 0.01 0.00 15 1 0.20 0.60 -0.20 -0.14 -0.40 0.14 0.03 0.14 -0.05 16 1 -0.25 0.25 0.16 0.23 -0.24 -0.15 0.34 -0.39 -0.23 17 1 0.23 0.02 0.08 -0.03 0.01 -0.01 0.72 0.12 0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 -- 3149.1800 3773.8204 3820.6402 Red. masses -- 1.1021 1.0659 1.0685 Frc consts -- 6.4396 8.9438 9.1900 IR Inten -- 16.2542 205.3489 29.1185 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 0.43 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.20 0.24 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.11 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 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 -0.01 0.03 0.05 20 1 0.00 0.00 0.00 0.01 -0.02 -0.03 0.24 -0.54 -0.81 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 -0.94 -0.27 0.18 0.04 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 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 -- 698.907391703.621011980.22631 X 0.99997 -0.00501 0.00541 Y 0.00483 0.99948 0.03194 Z -0.00557 -0.03191 0.99948 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12393 0.05084 0.04374 Rotational constants (GHZ): 2.58223 1.05936 0.91138 Zero-point vibrational energy 495826.1 (Joules/Mol) 118.50529 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.87 147.34 170.36 228.87 266.37 (Kelvin) 318.89 355.95 370.51 428.79 453.98 474.00 504.61 570.30 601.63 651.66 722.50 838.09 877.54 1100.77 1207.09 1246.03 1311.43 1362.36 1445.66 1450.31 1458.41 1474.06 1496.57 1633.56 1698.82 1749.87 1819.91 1872.10 1950.19 1957.85 2024.02 2028.65 2033.04 2048.88 2093.16 2109.54 2121.08 2136.15 2153.44 2155.89 2164.58 2182.94 4256.99 4271.04 4396.38 4402.57 4432.80 4463.94 4504.82 4506.88 4512.70 4515.77 4530.96 5429.68 5497.04 Zero-point correction= 0.188850 (Hartree/Particle) Thermal correction to Energy= 0.200280 Thermal correction to Enthalpy= 0.201224 Thermal correction to Gibbs Free Energy= 0.151974 Sum of electronic and zero-point Energies= -461.847783 Sum of electronic and thermal Energies= -461.836354 Sum of electronic and thermal Enthalpies= -461.835409 Sum of electronic and thermal Free Energies= -461.884659 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.677 41.812 103.654 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.246 Vibrational 123.900 35.850 32.461 Vibration 1 0.596 1.976 4.635 Vibration 2 0.604 1.947 3.408 Vibration 3 0.609 1.934 3.126 Vibration 4 0.621 1.892 2.561 Vibration 5 0.631 1.860 2.276 Vibration 6 0.648 1.808 1.946 Vibration 7 0.661 1.767 1.749 Vibration 8 0.667 1.750 1.679 Vibration 9 0.691 1.677 1.428 Vibration 10 0.703 1.644 1.333 Vibration 11 0.712 1.617 1.263 Vibration 12 0.728 1.574 1.163 Vibration 13 0.763 1.478 0.976 Vibration 14 0.781 1.431 0.898 Vibration 15 0.811 1.354 0.787 Vibration 16 0.858 1.245 0.653 Vibration 17 0.939 1.069 0.481 Vibration 18 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.124965D-69 -69.903212 -160.958093 Total V=0 0.915514D+17 16.961665 39.055677 Vib (Bot) 0.188366D-83 -83.724998 -192.783932 Vib (Bot) 1 0.376905D+01 0.576232 1.326824 Vib (Bot) 2 0.200315D+01 0.301714 0.694722 Vib (Bot) 3 0.172655D+01 0.237180 0.546127 Vib (Bot) 4 0.127126D+01 0.104235 0.240009 Vib (Bot) 5 0.108292D+01 0.034596 0.079659 Vib (Bot) 6 0.891832D+00 -0.049717 -0.114477 Vib (Bot) 7 0.789857D+00 -0.102452 -0.235904 Vib (Bot) 8 0.755158D+00 -0.121962 -0.280829 Vib (Bot) 9 0.638839D+00 -0.194609 -0.448103 Vib (Bot) 10 0.597340D+00 -0.223778 -0.515268 Vib (Bot) 11 0.567350D+00 -0.246149 -0.566779 Vib (Bot) 12 0.525813D+00 -0.279169 -0.642810 Vib (Bot) 13 0.450854D+00 -0.345964 -0.796613 Vib (Bot) 14 0.420508D+00 -0.376226 -0.866291 Vib (Bot) 15 0.377716D+00 -0.422835 -0.973613 Vib (Bot) 16 0.326661D+00 -0.485902 -1.118831 Vib (Bot) 17 0.260945D+00 -0.583450 -1.343444 Vib (Bot) 18 0.242319D+00 -0.615613 -1.417501 Vib (V=0) 0.138000D+04 3.139879 7.229839 Vib (V=0) 1 0.430207D+01 0.633678 1.459097 Vib (V=0) 2 0.256461D+01 0.409021 0.941806 Vib (V=0) 3 0.229750D+01 0.361255 0.831819 Vib (V=0) 4 0.186605D+01 0.270924 0.623826 Vib (V=0) 5 0.169277D+01 0.228599 0.526369 Vib (V=0) 6 0.152243D+01 0.182538 0.420308 Vib (V=0) 7 0.143481D+01 0.156795 0.361034 Vib (V=0) 8 0.140568D+01 0.147888 0.340524 Vib (V=0) 9 0.131124D+01 0.117683 0.270976 Vib (V=0) 10 0.127898D+01 0.106865 0.246066 Vib (V=0) 11 0.125623D+01 0.099070 0.228116 Vib (V=0) 12 0.122559D+01 0.088345 0.203421 Vib (V=0) 13 0.117325D+01 0.069391 0.159780 Vib (V=0) 14 0.115332D+01 0.061950 0.142645 Vib (V=0) 15 0.112663D+01 0.051783 0.119234 Vib (V=0) 16 0.109725D+01 0.040306 0.092807 Vib (V=0) 17 0.106400D+01 0.026940 0.062032 Vib (V=0) 18 0.105562D+01 0.023509 0.054132 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.549668D+06 5.740100 13.217069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001671 0.000002309 -0.000001906 2 6 -0.000006183 0.000007503 0.000000020 3 1 -0.000001329 -0.000005242 0.000002059 4 1 0.000004151 -0.000003138 0.000003493 5 6 -0.000004510 -0.000007357 -0.000005876 6 6 0.000006889 -0.000000715 0.000009094 7 1 -0.000003862 -0.000005703 0.000002733 8 1 -0.000001591 -0.000000193 -0.000004844 9 6 0.000010618 0.000013120 -0.000003041 10 6 -0.000012955 -0.000007977 -0.000000344 11 1 0.000000995 -0.000001798 -0.000001474 12 1 0.000000510 0.000007017 -0.000005386 13 1 -0.000000369 0.000000445 0.000003103 14 6 0.000000253 0.000006262 -0.000008616 15 1 0.000000478 -0.000005586 0.000001315 16 1 -0.000002182 0.000002512 -0.000000393 17 1 0.000005709 0.000002696 0.000005046 18 8 0.000004765 0.000001036 0.000000332 19 8 0.000004419 -0.000006524 -0.000003008 20 1 -0.000000428 0.000007745 0.000009635 21 8 0.000004757 -0.000010968 0.000000897 22 1 -0.000008465 0.000004553 -0.000002839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013120 RMS 0.000005274 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013652 RMS 0.000004601 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 --- 0.00169 0.00190 0.00286 0.00323 0.00499 Eigenvalues --- 0.00921 0.01102 0.01372 0.02208 0.03945 Eigenvalues --- 0.04189 0.04438 0.04478 0.04515 0.04588 Eigenvalues --- 0.04678 0.05610 0.05665 0.06784 0.07509 Eigenvalues --- 0.08184 0.11336 0.12127 0.12193 0.12565 Eigenvalues --- 0.13038 0.13163 0.14105 0.14180 0.14551 Eigenvalues --- 0.14762 0.17525 0.18040 0.18820 0.19202 Eigenvalues --- 0.19710 0.21232 0.23786 0.25538 0.27234 Eigenvalues --- 0.28649 0.30869 0.31541 0.31690 0.33204 Eigenvalues --- 0.33503 0.34067 0.34100 0.34235 0.34260 Eigenvalues --- 0.34311 0.34557 0.34780 0.34793 0.35017 Eigenvalues --- 0.40200 0.43132 0.44760 0.51847 0.52336 Angle between quadratic step and forces= 75.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060078 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 R2 2.06008 0.00001 0.00000 0.00002 0.00002 2.06010 R3 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 R4 2.87335 -0.00001 0.00000 -0.00001 -0.00001 2.87333 R5 2.90957 0.00000 0.00000 -0.00001 -0.00001 2.90956 R6 2.87490 0.00000 0.00000 -0.00002 -0.00002 2.87488 R7 2.73710 0.00000 0.00000 0.00002 0.00002 2.73712 R8 2.06052 0.00001 0.00000 0.00002 0.00002 2.06053 R9 2.08064 0.00000 0.00000 0.00002 0.00002 2.08066 R10 2.82297 0.00000 0.00000 0.00001 0.00001 2.82297 R11 2.80469 0.00001 0.00000 0.00005 0.00005 2.80475 R12 2.58313 -0.00001 0.00000 -0.00003 -0.00003 2.58310 R13 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R14 2.07839 0.00000 0.00000 0.00000 0.00000 2.07839 R15 2.06031 0.00000 0.00000 0.00002 0.00002 2.06033 R16 2.05932 0.00001 0.00000 0.00002 0.00002 2.05933 R17 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R18 2.05826 0.00001 0.00000 0.00002 0.00002 2.05828 R19 2.68276 0.00001 0.00000 0.00002 0.00002 2.68278 R20 1.81955 0.00001 0.00000 0.00002 0.00002 1.81957 R21 1.82210 -0.00001 0.00000 -0.00002 -0.00002 1.82208 A1 1.89694 0.00000 0.00000 0.00000 0.00000 1.89695 A2 1.89661 0.00000 0.00000 0.00002 0.00002 1.89663 A3 1.92811 0.00000 0.00000 -0.00004 -0.00004 1.92806 A4 1.89205 0.00000 0.00000 -0.00002 -0.00002 1.89203 A5 1.91987 0.00000 0.00000 -0.00001 -0.00001 1.91987 A6 1.92946 0.00000 0.00000 0.00005 0.00005 1.92952 A7 1.93085 -0.00001 0.00000 -0.00005 -0.00005 1.93080 A8 1.95095 0.00000 0.00000 0.00003 0.00003 1.95097 A9 1.91156 0.00000 0.00000 -0.00001 -0.00001 1.91155 A10 1.94991 0.00000 0.00000 0.00002 0.00002 1.94992 A11 1.78326 0.00001 0.00000 0.00007 0.00007 1.78333 A12 1.93034 -0.00001 0.00000 -0.00005 -0.00005 1.93030 A13 1.86895 0.00000 0.00000 -0.00001 -0.00001 1.86894 A14 1.87336 0.00000 0.00000 0.00001 0.00001 1.87336 A15 2.02567 0.00001 0.00000 0.00006 0.00006 2.02573 A16 1.85976 0.00000 0.00000 -0.00001 -0.00001 1.85975 A17 1.89872 -0.00001 0.00000 -0.00006 -0.00006 1.89867 A18 1.92969 0.00000 0.00000 0.00000 0.00000 1.92969 A19 2.11347 -0.00001 0.00000 0.00000 0.00000 2.11346 A20 2.05057 0.00001 0.00000 0.00006 0.00006 2.05062 A21 1.97597 -0.00001 0.00000 -0.00009 -0.00009 1.97588 A22 1.93623 0.00000 0.00000 0.00001 0.00001 1.93624 A23 1.95289 -0.00001 0.00000 -0.00011 -0.00011 1.95279 A24 1.92845 0.00000 0.00000 0.00004 0.00004 1.92849 A25 1.87920 0.00000 0.00000 0.00009 0.00009 1.87929 A26 1.89486 0.00000 0.00000 0.00000 0.00000 1.89487 A27 1.86969 0.00000 0.00000 -0.00003 -0.00003 1.86966 A28 1.91276 0.00000 0.00000 0.00001 0.00001 1.91278 A29 1.93336 0.00000 0.00000 -0.00002 -0.00002 1.93335 A30 1.93634 0.00000 0.00000 0.00000 0.00000 1.93634 A31 1.88224 0.00000 0.00000 0.00003 0.00003 1.88227 A32 1.88284 0.00000 0.00000 -0.00001 -0.00001 1.88282 A33 1.91481 0.00000 0.00000 -0.00001 -0.00001 1.91479 A34 1.93502 0.00000 0.00000 -0.00003 -0.00003 1.93499 A35 1.78224 0.00000 0.00000 0.00000 0.00000 1.78224 A36 1.88943 0.00001 0.00000 0.00009 0.00009 1.88952 D1 0.93999 0.00000 0.00000 0.00048 0.00048 0.94047 D2 3.12496 0.00000 0.00000 0.00049 0.00049 3.12545 D3 -1.01257 0.00000 0.00000 0.00044 0.00044 -1.01213 D4 -1.15421 0.00000 0.00000 0.00051 0.00051 -1.15370 D5 1.03076 0.00000 0.00000 0.00051 0.00051 1.03128 D6 -3.10677 0.00000 0.00000 0.00047 0.00047 -3.10631 D7 3.03998 0.00000 0.00000 0.00051 0.00051 3.04049 D8 -1.05823 0.00000 0.00000 0.00051 0.00051 -1.05771 D9 1.08742 0.00000 0.00000 0.00047 0.00047 1.08789 D10 0.98711 0.00000 0.00000 0.00011 0.00011 0.98722 D11 -1.00420 0.00000 0.00000 0.00012 0.00012 -1.00407 D12 3.11108 0.00000 0.00000 0.00007 0.00007 3.11115 D13 -1.19845 0.00000 0.00000 0.00010 0.00010 -1.19835 D14 3.09343 0.00000 0.00000 0.00012 0.00012 3.09354 D15 0.92552 0.00000 0.00000 0.00006 0.00006 0.92558 D16 3.02080 0.00000 0.00000 0.00011 0.00011 3.02091 D17 1.02949 0.00000 0.00000 0.00012 0.00012 1.02961 D18 -1.13842 0.00000 0.00000 0.00007 0.00007 -1.13835 D19 -1.13518 0.00000 0.00000 0.00049 0.00049 -1.13469 D20 3.07324 0.00000 0.00000 0.00046 0.00046 3.07370 D21 0.94217 0.00000 0.00000 0.00048 0.00048 0.94265 D22 1.03921 0.00000 0.00000 0.00045 0.00045 1.03966 D23 -1.03556 0.00000 0.00000 0.00042 0.00042 -1.03513 D24 3.11656 0.00000 0.00000 0.00045 0.00045 3.11700 D25 3.01307 0.00000 0.00000 0.00052 0.00052 3.01359 D26 0.93831 0.00000 0.00000 0.00049 0.00049 0.93879 D27 -1.19277 0.00000 0.00000 0.00051 0.00051 -1.19226 D28 -1.10898 0.00000 0.00000 -0.00001 -0.00001 -1.10899 D29 3.12664 0.00000 0.00000 0.00002 0.00002 3.12665 D30 1.04884 0.00000 0.00000 -0.00002 -0.00002 1.04882 D31 -2.64064 0.00000 0.00000 -0.00040 -0.00040 -2.64104 D32 1.08783 0.00000 0.00000 -0.00030 -0.00030 1.08753 D33 -0.53256 0.00000 0.00000 -0.00042 -0.00042 -0.53298 D34 -3.08728 0.00000 0.00000 -0.00032 -0.00032 -3.08759 D35 1.50401 -0.00001 0.00000 -0.00046 -0.00046 1.50354 D36 -1.05071 0.00000 0.00000 -0.00036 -0.00036 -1.05107 D37 0.80485 0.00000 0.00000 -0.00146 -0.00146 0.80339 D38 -1.29417 -0.00001 0.00000 -0.00152 -0.00152 -1.29569 D39 2.90731 0.00000 0.00000 -0.00143 -0.00143 2.90588 D40 -2.90068 0.00000 0.00000 -0.00152 -0.00152 -2.90220 D41 1.28348 0.00000 0.00000 -0.00157 -0.00157 1.28191 D42 -0.79822 0.00000 0.00000 -0.00148 -0.00148 -0.79971 D43 -0.40659 0.00000 0.00000 0.00027 0.00027 -0.40632 D44 -3.00603 0.00000 0.00000 0.00034 0.00034 -3.00569 D45 -1.72121 0.00000 0.00000 -0.00042 -0.00042 -1.72163 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 10:01:31 2018.