Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105301/Gau-39705.inp" -scrdir="/scratch/8105301/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39716. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-p45.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.82848 -2.30228 -1.25803 6 1.49737 -1.66969 -0.66697 1 1.62851 -2.11932 0.32208 1 2.47018 -1.64554 -1.16873 6 0.93647 -0.25675 -0.5635 1 0.76375 0.16979 -1.55538 6 -0.33527 -0.11419 0.28579 1 -0.08477 -0.35136 1.32833 6 -1.49306 -1.00338 -0.19057 1 -1.17286 -2.04996 -0.11855 1 -1.69147 -0.80279 -1.25098 6 -2.77398 -0.8028 0.62777 1 -3.14158 0.22355 0.54028 1 -2.6027 -1.00971 1.69169 1 -3.56043 -1.4805 0.27654 8 1.97916 0.65081 -0.03878 8 2.36986 0.32381 1.18197 8 -0.72242 1.25916 0.41435 8 -1.10893 1.75216 -0.91038 1 -0.56756 2.5615 -0.93967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 estimate D2E/DX2 ! ! R2 R(2,3) 1.0943 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.5237 estimate D2E/DX2 ! ! R5 R(5,6) 1.0934 estimate D2E/DX2 ! ! R6 R(5,7) 1.5359 estimate D2E/DX2 ! ! R7 R(5,16) 1.4786 estimate D2E/DX2 ! ! R8 R(7,8) 1.0981 estimate D2E/DX2 ! ! R9 R(7,9) 1.5356 estimate D2E/DX2 ! ! R10 R(7,18) 1.4327 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.0973 estimate D2E/DX2 ! ! R13 R(9,12) 1.5332 estimate D2E/DX2 ! ! R14 R(12,13) 1.0937 estimate D2E/DX2 ! ! R15 R(12,14) 1.0973 estimate D2E/DX2 ! ! R16 R(12,15) 1.096 estimate D2E/DX2 ! ! R17 R(16,17) 1.3228 estimate D2E/DX2 ! ! R18 R(18,19) 1.4654 estimate D2E/DX2 ! ! R19 R(19,20) 0.9742 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9034 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9627 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.353 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4678 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3298 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.74 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9942 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.3681 estimate D2E/DX2 ! ! A9 A(2,5,16) 109.4928 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5487 estimate D2E/DX2 ! ! A11 A(6,5,16) 101.1785 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.3117 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4233 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.5166 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.2454 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.9642 estimate D2E/DX2 ! ! A17 A(8,7,18) 100.5732 estimate D2E/DX2 ! ! A18 A(9,7,18) 112.2826 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.183 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.284 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.8661 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8977 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4926 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.9273 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1542 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2497 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3381 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8773 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.2675 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8267 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.5845 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.219 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.2133 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.2975 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 69.0548 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -167.1592 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.3491 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -51.9969 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 71.7891 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.557 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -172.0907 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -48.3047 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 65.5235 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -56.9852 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 175.2185 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -168.3818 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 69.1094 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -58.6868 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -58.3576 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 179.1336 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 51.3374 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -62.3861 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -179.6028 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 64.8874 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 61.2886 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -54.7544 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -177.3997 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -60.3643 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -176.4074 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 60.9474 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -171.4543 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 72.5027 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -50.1426 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 65.7539 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -179.5688 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -62.7064 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.8513 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -58.3905 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.0242 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.5824 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.1758 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.4579 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.4337 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.3244 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.6907 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -129.2705 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.828482 -2.302277 -1.258032 2 6 0 1.497367 -1.669689 -0.666972 3 1 0 1.628514 -2.119320 0.322078 4 1 0 2.470176 -1.645544 -1.168728 5 6 0 0.936467 -0.256752 -0.563497 6 1 0 0.763753 0.169788 -1.555382 7 6 0 -0.335272 -0.114186 0.285789 8 1 0 -0.084766 -0.351364 1.328332 9 6 0 -1.493060 -1.003381 -0.190567 10 1 0 -1.172863 -2.049958 -0.118553 11 1 0 -1.691465 -0.802787 -1.250980 12 6 0 -2.773979 -0.802799 0.627772 13 1 0 -3.141584 0.223553 0.540280 14 1 0 -2.602700 -1.009713 1.691690 15 1 0 -3.560426 -1.480497 0.276535 16 8 0 1.979158 0.650812 -0.038784 17 8 0 2.369856 0.323808 1.181973 18 8 0 -0.722424 1.259159 0.414354 19 8 0 -1.108927 1.752155 -0.910383 20 1 0 -0.567559 2.561504 -0.939667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094041 0.000000 3 H 1.780526 1.094343 0.000000 4 H 1.770433 1.094851 1.776334 0.000000 5 C 2.162918 1.523715 2.175392 2.155762 0.000000 6 H 2.490725 2.170515 3.084264 2.521272 1.093436 7 C 2.919837 2.585712 2.806837 3.511583 1.535881 8 H 3.365912 2.867466 2.659613 3.799729 2.151949 9 C 2.866386 3.100578 3.354452 4.132362 2.568878 10 H 2.316778 2.752362 2.836667 3.812893 2.804075 11 H 2.932346 3.355776 3.902567 4.246912 2.770706 12 C 4.333869 4.546675 4.605282 5.607031 3.935060 13 H 5.037377 5.153803 5.318882 6.156792 4.252001 14 H 4.705804 4.775919 4.583692 5.858357 4.263628 15 H 4.721518 5.148521 5.228314 6.203562 4.735531 16 O 3.395785 2.451829 2.815458 2.605978 1.478581 17 O 3.902023 2.855497 2.694046 3.068258 2.332020 18 O 4.229186 3.830782 4.116982 4.597406 2.450734 19 O 4.506976 4.308252 4.899067 4.941769 2.887849 20 H 5.070173 4.716066 5.322110 5.194185 3.216546 6 7 8 9 10 6 H 0.000000 7 C 2.162963 0.000000 8 H 3.050802 1.098136 0.000000 9 C 2.886564 1.535596 2.171514 0.000000 10 H 3.277534 2.147618 2.482469 1.096830 0.000000 11 H 2.658319 2.162196 3.072151 1.097305 1.762604 12 C 4.269383 2.557036 2.815394 1.533188 2.162401 13 H 4.432420 2.837996 3.208690 2.181086 3.078762 14 H 4.823661 2.814206 2.627821 2.185002 2.530518 15 H 4.977739 3.502643 3.802819 2.172516 2.486129 16 O 2.002165 2.459097 2.670795 3.849116 4.151597 17 O 3.177484 2.883176 2.549990 4.308993 4.458362 18 O 2.697278 1.432652 1.958507 2.465542 3.381884 19 O 2.535121 2.347892 3.238139 2.873791 3.884218 20 H 2.805673 2.952121 3.723132 3.758471 4.722944 11 12 13 14 15 11 H 0.000000 12 C 2.168305 0.000000 13 H 2.522862 1.093703 0.000000 14 H 3.087471 1.097302 1.771182 0.000000 15 H 2.507112 1.095966 1.774479 1.772439 0.000000 16 O 4.129872 5.014937 5.171060 5.171586 5.943811 17 O 4.866498 5.294848 5.549576 5.173432 6.264470 18 O 2.822056 2.916521 2.634516 3.211667 3.947020 19 O 2.642553 3.415569 2.927924 4.077997 4.227134 20 H 3.560693 4.317834 3.779135 4.880515 5.174377 16 17 18 19 20 16 O 0.000000 17 O 1.322809 0.000000 18 O 2.806059 3.320590 0.000000 19 O 3.392478 4.303494 1.465387 0.000000 20 H 3.308792 4.258761 1.885062 0.974157 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.828482 -2.302277 -1.258032 2 6 0 1.497367 -1.669689 -0.666972 3 1 0 1.628514 -2.119320 0.322078 4 1 0 2.470176 -1.645545 -1.168728 5 6 0 0.936467 -0.256752 -0.563497 6 1 0 0.763753 0.169788 -1.555382 7 6 0 -0.335272 -0.114186 0.285789 8 1 0 -0.084766 -0.351364 1.328332 9 6 0 -1.493060 -1.003381 -0.190567 10 1 0 -1.172863 -2.049958 -0.118553 11 1 0 -1.691465 -0.802787 -1.250980 12 6 0 -2.773979 -0.802799 0.627772 13 1 0 -3.141584 0.223553 0.540280 14 1 0 -2.602700 -1.009713 1.691690 15 1 0 -3.560426 -1.480497 0.276535 16 8 0 1.979158 0.650811 -0.038784 17 8 0 2.369856 0.323807 1.181973 18 8 0 -0.722424 1.259159 0.414354 19 8 0 -1.108927 1.752155 -0.910383 20 1 0 -0.567559 2.561504 -0.939667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1923321 1.1257748 0.9245761 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.7012599326 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 504.6888687622 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.860350979 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37151 -19.32505 -19.32147 -19.31826 -10.36403 Alpha occ. eigenvalues -- -10.35853 -10.29881 -10.29812 -10.27938 -1.29212 Alpha occ. eigenvalues -- -1.22603 -1.03227 -0.98422 -0.89396 -0.85587 Alpha occ. eigenvalues -- -0.78690 -0.72112 -0.68883 -0.62297 -0.61001 Alpha occ. eigenvalues -- -0.60739 -0.58961 -0.56984 -0.54297 -0.52821 Alpha occ. eigenvalues -- -0.52000 -0.49777 -0.49012 -0.47078 -0.46267 Alpha occ. eigenvalues -- -0.45365 -0.43993 -0.42943 -0.40794 -0.37127 Alpha occ. eigenvalues -- -0.37022 -0.35354 Alpha virt. eigenvalues -- 0.02736 0.03394 0.03616 0.04228 0.05190 Alpha virt. eigenvalues -- 0.05640 0.05842 0.06133 0.06818 0.07747 Alpha virt. eigenvalues -- 0.08131 0.08357 0.10069 0.10760 0.11375 Alpha virt. eigenvalues -- 0.11508 0.11950 0.12241 0.12517 0.12871 Alpha virt. eigenvalues -- 0.13462 0.13610 0.14698 0.15050 0.15305 Alpha virt. eigenvalues -- 0.15392 0.15942 0.16066 0.16752 0.17282 Alpha virt. eigenvalues -- 0.17566 0.18695 0.19522 0.19679 0.20274 Alpha virt. eigenvalues -- 0.21037 0.21587 0.22467 0.22610 0.23074 Alpha virt. eigenvalues -- 0.23443 0.23671 0.24486 0.24685 0.25676 Alpha virt. eigenvalues -- 0.26048 0.26301 0.27390 0.27680 0.28274 Alpha virt. eigenvalues -- 0.28390 0.29082 0.29262 0.29707 0.29948 Alpha virt. eigenvalues -- 0.30970 0.31497 0.32286 0.32427 0.32726 Alpha virt. eigenvalues -- 0.33574 0.33652 0.34048 0.34811 0.35014 Alpha virt. eigenvalues -- 0.35999 0.36736 0.37076 0.37373 0.37936 Alpha virt. eigenvalues -- 0.38539 0.38710 0.38858 0.39304 0.39946 Alpha virt. eigenvalues -- 0.40532 0.40771 0.41160 0.41974 0.42348 Alpha virt. eigenvalues -- 0.42540 0.43252 0.43443 0.44235 0.44395 Alpha virt. eigenvalues -- 0.44736 0.45013 0.45628 0.46384 0.47066 Alpha virt. eigenvalues -- 0.47375 0.48105 0.48459 0.49339 0.49511 Alpha virt. eigenvalues -- 0.50446 0.50795 0.51327 0.52423 0.52676 Alpha virt. eigenvalues -- 0.53386 0.54332 0.54603 0.54722 0.55707 Alpha virt. eigenvalues -- 0.56092 0.56753 0.56974 0.57526 0.57926 Alpha virt. eigenvalues -- 0.58687 0.59220 0.60223 0.60949 0.61490 Alpha virt. eigenvalues -- 0.61761 0.62181 0.62768 0.64478 0.65254 Alpha virt. eigenvalues -- 0.65538 0.66412 0.68436 0.68767 0.69161 Alpha virt. eigenvalues -- 0.70228 0.71061 0.71863 0.72732 0.73459 Alpha virt. eigenvalues -- 0.74408 0.74604 0.75409 0.76282 0.76444 Alpha virt. eigenvalues -- 0.77502 0.77729 0.78883 0.79272 0.79901 Alpha virt. eigenvalues -- 0.80441 0.80891 0.81747 0.82376 0.83499 Alpha virt. eigenvalues -- 0.83861 0.84605 0.84932 0.85173 0.85512 Alpha virt. eigenvalues -- 0.86056 0.86478 0.87524 0.87769 0.88386 Alpha virt. eigenvalues -- 0.89360 0.90048 0.90530 0.90938 0.91857 Alpha virt. eigenvalues -- 0.92595 0.93186 0.93834 0.94194 0.94596 Alpha virt. eigenvalues -- 0.94814 0.95519 0.96487 0.96998 0.97567 Alpha virt. eigenvalues -- 0.98402 0.98637 0.99531 1.00890 1.01763 Alpha virt. eigenvalues -- 1.02066 1.02466 1.03060 1.03698 1.04962 Alpha virt. eigenvalues -- 1.05267 1.05899 1.06266 1.06516 1.07800 Alpha virt. eigenvalues -- 1.08123 1.08716 1.09495 1.10063 1.10987 Alpha virt. eigenvalues -- 1.11739 1.12009 1.13325 1.13729 1.14425 Alpha virt. eigenvalues -- 1.15408 1.16161 1.16528 1.17175 1.18123 Alpha virt. eigenvalues -- 1.18466 1.18971 1.19750 1.20489 1.21335 Alpha virt. eigenvalues -- 1.22327 1.23202 1.23911 1.24492 1.25293 Alpha virt. eigenvalues -- 1.26345 1.26927 1.27382 1.29055 1.29456 Alpha virt. eigenvalues -- 1.31050 1.31614 1.32773 1.32891 1.33449 Alpha virt. eigenvalues -- 1.34420 1.35043 1.35459 1.36925 1.37413 Alpha virt. eigenvalues -- 1.38200 1.39587 1.40357 1.41249 1.42675 Alpha virt. eigenvalues -- 1.43211 1.43666 1.44427 1.45188 1.46520 Alpha virt. eigenvalues -- 1.46990 1.47300 1.48576 1.49067 1.50919 Alpha virt. eigenvalues -- 1.51126 1.52241 1.52748 1.53757 1.54501 Alpha virt. eigenvalues -- 1.55412 1.55760 1.56624 1.57542 1.58045 Alpha virt. eigenvalues -- 1.58637 1.59138 1.60683 1.61087 1.61766 Alpha virt. eigenvalues -- 1.62672 1.63757 1.64050 1.65016 1.66306 Alpha virt. eigenvalues -- 1.66944 1.67018 1.67379 1.68175 1.68745 Alpha virt. eigenvalues -- 1.70064 1.70427 1.71370 1.72267 1.72556 Alpha virt. eigenvalues -- 1.73338 1.74745 1.75270 1.75941 1.76836 Alpha virt. eigenvalues -- 1.78263 1.78395 1.79073 1.80202 1.80798 Alpha virt. eigenvalues -- 1.81973 1.83424 1.83599 1.84740 1.85123 Alpha virt. eigenvalues -- 1.85446 1.86700 1.87593 1.88694 1.89785 Alpha virt. eigenvalues -- 1.90219 1.90612 1.91530 1.92280 1.93694 Alpha virt. eigenvalues -- 1.94364 1.95323 1.96624 1.97725 1.98748 Alpha virt. eigenvalues -- 1.99681 2.00337 2.01401 2.03569 2.04016 Alpha virt. eigenvalues -- 2.05322 2.07417 2.07609 2.08323 2.09690 Alpha virt. eigenvalues -- 2.11409 2.11968 2.12269 2.13167 2.14540 Alpha virt. eigenvalues -- 2.14724 2.15888 2.16683 2.18359 2.19327 Alpha virt. eigenvalues -- 2.20398 2.20804 2.22307 2.22887 2.24199 Alpha virt. eigenvalues -- 2.24632 2.24919 2.26453 2.27191 2.28166 Alpha virt. eigenvalues -- 2.30326 2.31103 2.31878 2.32396 2.34311 Alpha virt. eigenvalues -- 2.36036 2.37319 2.37676 2.40049 2.41375 Alpha virt. eigenvalues -- 2.42971 2.44022 2.44960 2.46594 2.48187 Alpha virt. eigenvalues -- 2.49477 2.51270 2.53632 2.55335 2.56800 Alpha virt. eigenvalues -- 2.57894 2.58457 2.60429 2.61667 2.63353 Alpha virt. eigenvalues -- 2.67219 2.67883 2.69621 2.71810 2.73083 Alpha virt. eigenvalues -- 2.74529 2.76579 2.77170 2.79826 2.82582 Alpha virt. eigenvalues -- 2.84091 2.85149 2.86726 2.89658 2.90085 Alpha virt. eigenvalues -- 2.91916 2.94011 2.95811 2.97403 3.00126 Alpha virt. eigenvalues -- 3.01559 3.02441 3.04388 3.06161 3.09111 Alpha virt. eigenvalues -- 3.10472 3.14641 3.15698 3.17848 3.19166 Alpha virt. eigenvalues -- 3.21597 3.21937 3.23728 3.25307 3.26251 Alpha virt. eigenvalues -- 3.28722 3.30391 3.31813 3.32676 3.34841 Alpha virt. eigenvalues -- 3.35486 3.36710 3.40593 3.41774 3.43217 Alpha virt. eigenvalues -- 3.44832 3.45351 3.46360 3.47143 3.48548 Alpha virt. eigenvalues -- 3.49244 3.50216 3.51303 3.52911 3.53312 Alpha virt. eigenvalues -- 3.54719 3.55478 3.59198 3.59820 3.62150 Alpha virt. eigenvalues -- 3.64281 3.64833 3.66397 3.67446 3.68264 Alpha virt. eigenvalues -- 3.69492 3.70318 3.70877 3.71690 3.72107 Alpha virt. eigenvalues -- 3.74064 3.75376 3.76531 3.77038 3.78575 Alpha virt. eigenvalues -- 3.79071 3.82339 3.83575 3.84466 3.85197 Alpha virt. eigenvalues -- 3.86925 3.88726 3.90009 3.91447 3.93228 Alpha virt. eigenvalues -- 3.93525 3.95652 3.96816 3.98638 3.99263 Alpha virt. eigenvalues -- 4.00018 4.01539 4.02948 4.04242 4.05004 Alpha virt. eigenvalues -- 4.05877 4.06715 4.09427 4.10533 4.12002 Alpha virt. eigenvalues -- 4.12389 4.13170 4.14251 4.15604 4.18340 Alpha virt. eigenvalues -- 4.18612 4.19792 4.21099 4.24213 4.24493 Alpha virt. eigenvalues -- 4.29076 4.29346 4.31599 4.32586 4.33560 Alpha virt. eigenvalues -- 4.35504 4.37580 4.38396 4.40009 4.41836 Alpha virt. eigenvalues -- 4.43386 4.44233 4.44991 4.47498 4.49213 Alpha virt. eigenvalues -- 4.50792 4.51759 4.53212 4.54208 4.55457 Alpha virt. eigenvalues -- 4.57409 4.58621 4.59163 4.60945 4.63400 Alpha virt. eigenvalues -- 4.64175 4.65304 4.66236 4.67751 4.70066 Alpha virt. eigenvalues -- 4.70270 4.73043 4.74249 4.76468 4.80849 Alpha virt. eigenvalues -- 4.81345 4.82356 4.84582 4.86609 4.86723 Alpha virt. eigenvalues -- 4.88481 4.91659 4.93316 4.93470 4.96127 Alpha virt. eigenvalues -- 4.97385 4.98017 4.99540 5.02172 5.04804 Alpha virt. eigenvalues -- 5.05684 5.06407 5.07374 5.08639 5.10373 Alpha virt. eigenvalues -- 5.11816 5.13704 5.15071 5.16160 5.17048 Alpha virt. eigenvalues -- 5.19964 5.20365 5.23694 5.23869 5.25196 Alpha virt. eigenvalues -- 5.28220 5.29287 5.30848 5.33412 5.35604 Alpha virt. eigenvalues -- 5.40445 5.41917 5.42843 5.44169 5.45249 Alpha virt. eigenvalues -- 5.50306 5.51140 5.51553 5.54114 5.56087 Alpha virt. eigenvalues -- 5.58996 5.59567 5.65241 5.66864 5.70690 Alpha virt. eigenvalues -- 5.73340 5.74868 5.79414 5.81703 5.87869 Alpha virt. eigenvalues -- 5.89918 5.91990 5.92523 5.94473 5.96826 Alpha virt. eigenvalues -- 5.97457 6.01542 6.03113 6.04962 6.08865 Alpha virt. eigenvalues -- 6.19338 6.20112 6.23521 6.26700 6.27186 Alpha virt. eigenvalues -- 6.29631 6.31154 6.33195 6.39436 6.43174 Alpha virt. eigenvalues -- 6.45671 6.48899 6.51483 6.52550 6.54330 Alpha virt. eigenvalues -- 6.55836 6.57248 6.60207 6.62075 6.64910 Alpha virt. eigenvalues -- 6.67326 6.69547 6.69896 6.71950 6.77023 Alpha virt. eigenvalues -- 6.78468 6.80901 6.82264 6.82934 6.89286 Alpha virt. eigenvalues -- 6.90079 6.94194 6.95107 6.97870 6.99530 Alpha virt. eigenvalues -- 7.01199 7.06213 7.09716 7.11315 7.14857 Alpha virt. eigenvalues -- 7.16025 7.20201 7.22565 7.24815 7.32836 Alpha virt. eigenvalues -- 7.40603 7.42958 7.55772 7.57412 7.71408 Alpha virt. eigenvalues -- 7.77672 7.89187 7.92188 8.11941 8.27992 Alpha virt. eigenvalues -- 8.34317 13.27242 15.00222 15.18733 15.61864 Alpha virt. eigenvalues -- 17.21418 17.24943 17.56938 17.93157 19.19447 Beta occ. eigenvalues -- -19.36280 -19.32149 -19.31825 -19.30802 -10.36437 Beta occ. eigenvalues -- -10.35831 -10.29861 -10.29814 -10.27937 -1.26374 Beta occ. eigenvalues -- -1.22573 -1.03118 -0.95617 -0.88818 -0.84801 Beta occ. eigenvalues -- -0.78565 -0.71611 -0.68571 -0.61875 -0.60451 Beta occ. eigenvalues -- -0.59780 -0.57242 -0.55628 -0.52744 -0.52062 Beta occ. eigenvalues -- -0.50949 -0.49581 -0.47838 -0.46877 -0.45361 Beta occ. eigenvalues -- -0.44849 -0.43274 -0.42693 -0.40745 -0.35760 Beta occ. eigenvalues -- -0.34945 Beta virt. eigenvalues -- -0.03516 0.02739 0.03393 0.03634 0.04248 Beta virt. eigenvalues -- 0.05196 0.05651 0.05873 0.06175 0.06864 Beta virt. eigenvalues -- 0.07751 0.08157 0.08371 0.10099 0.10810 Beta virt. eigenvalues -- 0.11475 0.11517 0.11997 0.12289 0.12560 Beta virt. eigenvalues -- 0.12895 0.13477 0.13820 0.14755 0.15069 Beta virt. eigenvalues -- 0.15344 0.15414 0.16023 0.16166 0.16849 Beta virt. eigenvalues -- 0.17416 0.17637 0.18945 0.19545 0.19759 Beta virt. eigenvalues -- 0.20290 0.21177 0.21705 0.22575 0.22928 Beta virt. eigenvalues -- 0.23238 0.23496 0.23949 0.24544 0.24689 Beta virt. eigenvalues -- 0.25748 0.26088 0.26447 0.27576 0.27738 Beta virt. eigenvalues -- 0.28362 0.28687 0.29229 0.29292 0.29840 Beta virt. eigenvalues -- 0.30044 0.31042 0.31554 0.32336 0.32444 Beta virt. eigenvalues -- 0.32730 0.33609 0.33673 0.34119 0.34848 Beta virt. eigenvalues -- 0.35038 0.36009 0.36769 0.37125 0.37393 Beta virt. eigenvalues -- 0.37962 0.38560 0.38738 0.38889 0.39348 Beta virt. eigenvalues -- 0.39959 0.40563 0.40781 0.41192 0.42012 Beta virt. eigenvalues -- 0.42415 0.42588 0.43268 0.43503 0.44253 Beta virt. eigenvalues -- 0.44397 0.44753 0.45023 0.45679 0.46405 Beta virt. eigenvalues -- 0.47090 0.47383 0.48117 0.48479 0.49387 Beta virt. eigenvalues -- 0.49545 0.50459 0.50813 0.51340 0.52444 Beta virt. eigenvalues -- 0.52684 0.53398 0.54377 0.54643 0.54738 Beta virt. eigenvalues -- 0.55713 0.56103 0.56830 0.57048 0.57539 Beta virt. eigenvalues -- 0.57957 0.58773 0.59268 0.60249 0.60994 Beta virt. eigenvalues -- 0.61535 0.61789 0.62217 0.62805 0.64504 Beta virt. eigenvalues -- 0.65355 0.65594 0.66584 0.68455 0.68839 Beta virt. eigenvalues -- 0.69223 0.70309 0.71087 0.71876 0.72741 Beta virt. eigenvalues -- 0.73564 0.74468 0.74771 0.75472 0.76302 Beta virt. eigenvalues -- 0.76562 0.77545 0.77760 0.78940 0.79372 Beta virt. eigenvalues -- 0.79955 0.80534 0.81002 0.81811 0.82732 Beta virt. eigenvalues -- 0.83580 0.83913 0.84726 0.85042 0.85316 Beta virt. eigenvalues -- 0.85578 0.86217 0.86516 0.87595 0.87839 Beta virt. eigenvalues -- 0.88428 0.89457 0.90112 0.90608 0.91024 Beta virt. eigenvalues -- 0.91868 0.92620 0.93380 0.93924 0.94346 Beta virt. eigenvalues -- 0.94702 0.94858 0.95683 0.96582 0.97045 Beta virt. eigenvalues -- 0.97628 0.98456 0.98708 0.99563 1.00950 Beta virt. eigenvalues -- 1.01853 1.02072 1.02595 1.03174 1.03746 Beta virt. eigenvalues -- 1.05011 1.05416 1.05892 1.06274 1.06603 Beta virt. eigenvalues -- 1.07856 1.08171 1.08746 1.09524 1.10226 Beta virt. eigenvalues -- 1.11014 1.11764 1.12047 1.13385 1.13766 Beta virt. eigenvalues -- 1.14455 1.15440 1.16232 1.16565 1.17186 Beta virt. eigenvalues -- 1.18203 1.18519 1.19032 1.19890 1.20527 Beta virt. eigenvalues -- 1.21343 1.22342 1.23317 1.23946 1.24515 Beta virt. eigenvalues -- 1.25344 1.26429 1.26968 1.27428 1.29144 Beta virt. eigenvalues -- 1.29467 1.31180 1.31678 1.32806 1.32908 Beta virt. eigenvalues -- 1.33473 1.34600 1.35087 1.35466 1.36997 Beta virt. eigenvalues -- 1.37450 1.38296 1.39642 1.40379 1.41319 Beta virt. eigenvalues -- 1.42778 1.43442 1.43951 1.44500 1.45269 Beta virt. eigenvalues -- 1.46550 1.47086 1.47382 1.48692 1.49191 Beta virt. eigenvalues -- 1.50966 1.51169 1.52327 1.52791 1.53849 Beta virt. eigenvalues -- 1.54622 1.55450 1.55811 1.56665 1.57577 Beta virt. eigenvalues -- 1.58097 1.58670 1.59213 1.60826 1.61209 Beta virt. eigenvalues -- 1.61815 1.62757 1.63797 1.64057 1.65053 Beta virt. eigenvalues -- 1.66327 1.66992 1.67164 1.67399 1.68253 Beta virt. eigenvalues -- 1.68788 1.70155 1.70462 1.71424 1.72319 Beta virt. eigenvalues -- 1.72623 1.73433 1.74816 1.75320 1.76107 Beta virt. eigenvalues -- 1.76885 1.78372 1.78439 1.79171 1.80289 Beta virt. eigenvalues -- 1.80821 1.82101 1.83549 1.83673 1.84887 Beta virt. eigenvalues -- 1.85232 1.85512 1.86816 1.87906 1.88891 Beta virt. eigenvalues -- 1.89823 1.90361 1.90704 1.91606 1.92401 Beta virt. eigenvalues -- 1.93809 1.94574 1.95394 1.96736 1.97910 Beta virt. eigenvalues -- 1.98981 1.99739 2.00444 2.01715 2.03814 Beta virt. eigenvalues -- 2.04197 2.05618 2.07549 2.07684 2.08768 Beta virt. eigenvalues -- 2.09907 2.11701 2.12207 2.12667 2.13202 Beta virt. eigenvalues -- 2.14795 2.14921 2.16688 2.17119 2.18512 Beta virt. eigenvalues -- 2.19528 2.20660 2.21059 2.22703 2.22998 Beta virt. eigenvalues -- 2.24574 2.24950 2.25748 2.26778 2.27493 Beta virt. eigenvalues -- 2.28485 2.30645 2.31674 2.32070 2.32839 Beta virt. eigenvalues -- 2.34446 2.36323 2.37592 2.37887 2.40316 Beta virt. eigenvalues -- 2.41640 2.43059 2.44322 2.45153 2.46839 Beta virt. eigenvalues -- 2.48477 2.49691 2.51446 2.53803 2.55500 Beta virt. eigenvalues -- 2.57203 2.58196 2.59006 2.60581 2.61918 Beta virt. eigenvalues -- 2.63681 2.67334 2.68165 2.69837 2.72065 Beta virt. eigenvalues -- 2.73416 2.74889 2.76852 2.77284 2.79941 Beta virt. eigenvalues -- 2.82781 2.84251 2.85324 2.86904 2.89820 Beta virt. eigenvalues -- 2.90263 2.92194 2.94396 2.95877 2.97685 Beta virt. eigenvalues -- 3.00331 3.02034 3.02620 3.04529 3.06261 Beta virt. eigenvalues -- 3.09338 3.10984 3.14827 3.15766 3.18043 Beta virt. eigenvalues -- 3.19316 3.21728 3.22331 3.24046 3.25568 Beta virt. eigenvalues -- 3.26294 3.28946 3.30673 3.31906 3.33203 Beta virt. eigenvalues -- 3.34989 3.35859 3.36880 3.40663 3.41858 Beta virt. eigenvalues -- 3.43358 3.44866 3.45421 3.46458 3.47257 Beta virt. eigenvalues -- 3.48653 3.49322 3.50351 3.51623 3.53040 Beta virt. eigenvalues -- 3.53385 3.54799 3.55593 3.59313 3.59890 Beta virt. eigenvalues -- 3.62195 3.64355 3.64907 3.66485 3.67468 Beta virt. eigenvalues -- 3.68314 3.69519 3.70355 3.70925 3.71743 Beta virt. eigenvalues -- 3.72158 3.74090 3.75400 3.76583 3.77053 Beta virt. eigenvalues -- 3.78602 3.79166 3.82364 3.83612 3.84489 Beta virt. eigenvalues -- 3.85220 3.86982 3.88791 3.90103 3.91472 Beta virt. eigenvalues -- 3.93323 3.93571 3.95688 3.96883 3.98698 Beta virt. eigenvalues -- 3.99313 4.00065 4.01609 4.03022 4.04285 Beta virt. eigenvalues -- 4.05042 4.05940 4.06776 4.09483 4.10696 Beta virt. eigenvalues -- 4.12094 4.12549 4.13341 4.14349 4.15657 Beta virt. eigenvalues -- 4.18422 4.18671 4.20069 4.21179 4.24329 Beta virt. eigenvalues -- 4.24556 4.29219 4.29422 4.31709 4.32679 Beta virt. eigenvalues -- 4.34066 4.35782 4.37736 4.38525 4.40180 Beta virt. eigenvalues -- 4.41961 4.43664 4.44275 4.45082 4.47579 Beta virt. eigenvalues -- 4.49481 4.50957 4.52581 4.53755 4.54487 Beta virt. eigenvalues -- 4.55579 4.57597 4.59133 4.59780 4.61164 Beta virt. eigenvalues -- 4.63679 4.64243 4.65467 4.66350 4.67878 Beta virt. eigenvalues -- 4.70295 4.71006 4.73241 4.74389 4.76945 Beta virt. eigenvalues -- 4.81145 4.81659 4.82433 4.84755 4.86746 Beta virt. eigenvalues -- 4.87568 4.88577 4.91729 4.93477 4.93505 Beta virt. eigenvalues -- 4.96169 4.97430 4.98064 4.99665 5.02226 Beta virt. eigenvalues -- 5.04965 5.05726 5.06421 5.07423 5.08683 Beta virt. eigenvalues -- 5.10604 5.11863 5.13739 5.15167 5.16231 Beta virt. eigenvalues -- 5.17125 5.19990 5.20403 5.23759 5.23906 Beta virt. eigenvalues -- 5.25257 5.28269 5.29332 5.30947 5.33449 Beta virt. eigenvalues -- 5.35644 5.40489 5.41952 5.42886 5.44227 Beta virt. eigenvalues -- 5.45276 5.50351 5.51183 5.51613 5.54231 Beta virt. eigenvalues -- 5.56157 5.59069 5.59690 5.65545 5.67069 Beta virt. eigenvalues -- 5.70936 5.73372 5.74877 5.79512 5.82091 Beta virt. eigenvalues -- 5.88105 5.89959 5.92229 5.92819 5.95280 Beta virt. eigenvalues -- 5.97151 5.99291 6.02146 6.03596 6.05332 Beta virt. eigenvalues -- 6.08972 6.19690 6.21078 6.24180 6.28430 Beta virt. eigenvalues -- 6.29738 6.31162 6.32693 6.34221 6.39926 Beta virt. eigenvalues -- 6.43600 6.46520 6.50067 6.51769 6.54319 Beta virt. eigenvalues -- 6.54842 6.56791 6.57433 6.61635 6.63188 Beta virt. eigenvalues -- 6.66591 6.67555 6.69908 6.71501 6.72407 Beta virt. eigenvalues -- 6.77621 6.81759 6.82341 6.84735 6.86334 Beta virt. eigenvalues -- 6.90149 6.91463 6.95245 6.96157 6.99128 Beta virt. eigenvalues -- 7.00128 7.02984 7.06446 7.11331 7.13578 Beta virt. eigenvalues -- 7.16121 7.16500 7.21457 7.23068 7.27039 Beta virt. eigenvalues -- 7.33806 7.41670 7.44807 7.56851 7.57563 Beta virt. eigenvalues -- 7.71552 7.78522 7.89429 7.93420 8.11951 Beta virt. eigenvalues -- 8.28982 8.34348 13.30149 15.00279 15.19933 Beta virt. eigenvalues -- 15.61947 17.21421 17.24942 17.56964 17.93172 Beta virt. eigenvalues -- 19.19469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372023 0.315404 -0.015635 -0.020791 0.030995 0.014278 2 C 0.315404 6.388349 0.386067 0.546049 -0.466604 -0.136608 3 H -0.015635 0.386067 0.414713 -0.030009 -0.045596 0.020460 4 H -0.020791 0.546049 -0.030009 0.487014 -0.100641 -0.058264 5 C 0.030995 -0.466604 -0.045596 -0.100641 6.500173 0.441070 6 H 0.014278 -0.136608 0.020460 -0.058264 0.441070 0.696172 7 C -0.015438 0.043967 -0.049113 0.031565 -0.151869 -0.234038 8 H 0.007877 -0.066033 -0.038853 0.002486 -0.115273 -0.022605 9 C 0.008877 -0.009432 0.009417 0.001296 0.012907 -0.035993 10 H -0.016497 0.002105 -0.000750 0.000684 -0.052298 -0.002093 11 H 0.005633 0.001787 -0.005529 0.003128 -0.044609 -0.041593 12 C -0.001677 0.004598 0.001676 -0.000464 -0.010400 0.009226 13 H -0.000467 -0.000157 -0.000023 0.000114 0.000482 0.000097 14 H -0.000407 0.001888 0.000777 -0.000101 0.004338 0.000904 15 H -0.000178 0.000222 0.000331 -0.000057 -0.000070 0.000297 16 O -0.004090 0.063576 0.010005 -0.003060 -0.327819 0.004535 17 O -0.000277 0.031327 0.036552 -0.002238 -0.096423 -0.010943 18 O 0.003704 0.011380 0.006335 -0.003949 0.047652 0.050161 19 O -0.001588 -0.006414 -0.001026 0.000878 0.029131 -0.014005 20 H 0.000273 0.000090 -0.000071 -0.000109 0.002576 0.002165 7 8 9 10 11 12 1 H -0.015438 0.007877 0.008877 -0.016497 0.005633 -0.001677 2 C 0.043967 -0.066033 -0.009432 0.002105 0.001787 0.004598 3 H -0.049113 -0.038853 0.009417 -0.000750 -0.005529 0.001676 4 H 0.031565 0.002486 0.001296 0.000684 0.003128 -0.000464 5 C -0.151869 -0.115273 0.012907 -0.052298 -0.044609 -0.010400 6 H -0.234038 -0.022605 -0.035993 -0.002093 -0.041593 0.009226 7 C 6.177334 0.103539 -0.258470 -0.000672 -0.058642 0.035300 8 H 0.103539 0.804957 -0.057368 0.000487 0.025544 -0.029942 9 C -0.258470 -0.057368 6.096064 0.253534 0.485423 -0.033199 10 H -0.000672 0.000487 0.253534 0.602111 -0.052274 -0.098708 11 H -0.058642 0.025544 0.485423 -0.052274 0.488529 -0.036273 12 C 0.035300 -0.029942 -0.033199 -0.098708 -0.036273 6.053089 13 H -0.010302 -0.012866 -0.006569 0.009945 -0.009005 0.353284 14 H -0.007530 -0.020702 0.024742 -0.007450 -0.005128 0.398375 15 H -0.006115 -0.000638 -0.033401 -0.015248 0.004695 0.442996 16 O 0.093534 0.020347 0.009723 0.003852 0.007188 0.001606 17 O 0.036091 -0.060114 -0.006823 -0.001381 -0.001517 0.003293 18 O -0.373861 0.016449 0.053509 -0.009406 -0.000890 0.002120 19 O -0.121288 -0.021132 -0.056819 0.017339 -0.001779 0.019385 20 H -0.003660 0.001320 0.022381 -0.001282 0.001918 -0.005415 13 14 15 16 17 18 1 H -0.000467 -0.000407 -0.000178 -0.004090 -0.000277 0.003704 2 C -0.000157 0.001888 0.000222 0.063576 0.031327 0.011380 3 H -0.000023 0.000777 0.000331 0.010005 0.036552 0.006335 4 H 0.000114 -0.000101 -0.000057 -0.003060 -0.002238 -0.003949 5 C 0.000482 0.004338 -0.000070 -0.327819 -0.096423 0.047652 6 H 0.000097 0.000904 0.000297 0.004535 -0.010943 0.050161 7 C -0.010302 -0.007530 -0.006115 0.093534 0.036091 -0.373861 8 H -0.012866 -0.020702 -0.000638 0.020347 -0.060114 0.016449 9 C -0.006569 0.024742 -0.033401 0.009723 -0.006823 0.053509 10 H 0.009945 -0.007450 -0.015248 0.003852 -0.001381 -0.009406 11 H -0.009005 -0.005128 0.004695 0.007188 -0.001517 -0.000890 12 C 0.353284 0.398375 0.442996 0.001606 0.003293 0.002120 13 H 0.335446 0.009628 0.000918 -0.000137 0.000507 0.002254 14 H 0.009628 0.360764 -0.008257 0.000164 0.000496 -0.001672 15 H 0.000918 -0.008257 0.366833 -0.000284 0.000240 0.003151 16 O -0.000137 0.000164 -0.000284 8.626290 -0.221372 -0.018822 17 O 0.000507 0.000496 0.000240 -0.221372 8.669572 0.000143 18 O 0.002254 -0.001672 0.003151 -0.018822 0.000143 8.879442 19 O 0.013430 0.000294 -0.000464 0.007030 0.002036 -0.132132 20 H -0.000913 -0.000131 -0.000415 -0.003674 -0.000216 0.019854 19 20 1 H -0.001588 0.000273 2 C -0.006414 0.000090 3 H -0.001026 -0.000071 4 H 0.000878 -0.000109 5 C 0.029131 0.002576 6 H -0.014005 0.002165 7 C -0.121288 -0.003660 8 H -0.021132 0.001320 9 C -0.056819 0.022381 10 H 0.017339 -0.001282 11 H -0.001779 0.001918 12 C 0.019385 -0.005415 13 H 0.013430 -0.000913 14 H 0.000294 -0.000131 15 H -0.000464 -0.000415 16 O 0.007030 -0.003674 17 O 0.002036 -0.000216 18 O -0.132132 0.019854 19 O 8.440762 0.146211 20 H 0.146211 0.662204 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009742 0.003123 0.001134 -0.011422 -0.003293 0.006569 2 C 0.003123 -0.008537 -0.006599 -0.005446 0.030772 0.000788 3 H 0.001134 -0.006599 -0.001793 -0.001488 0.011411 0.000121 4 H -0.011422 -0.005446 -0.001488 0.018826 0.001642 -0.007544 5 C -0.003293 0.030772 0.011411 0.001642 -0.061347 -0.000733 6 H 0.006569 0.000788 0.000121 -0.007544 -0.000733 0.022726 7 C -0.015694 0.011477 0.004725 0.010145 0.005332 -0.028148 8 H 0.002938 0.004672 -0.000959 -0.001217 -0.002836 0.005374 9 C 0.007097 -0.009115 -0.003919 -0.004189 -0.008284 -0.001718 10 H -0.000573 -0.001357 -0.000618 0.000251 -0.000174 -0.000709 11 H -0.000102 -0.000090 -0.000037 -0.000140 -0.001082 -0.000580 12 C -0.000507 0.000119 0.000066 0.000292 -0.001273 -0.001252 13 H -0.000063 -0.000117 0.000077 0.000022 -0.000003 -0.000314 14 H 0.000031 0.000244 0.000008 0.000001 -0.000303 0.000058 15 H -0.000105 -0.000136 0.000034 0.000041 0.000090 -0.000182 16 O -0.003360 -0.011913 0.000059 0.007215 0.009329 0.006343 17 O 0.003723 -0.005149 -0.004460 -0.010121 0.010482 0.001236 18 O 0.000491 -0.000192 -0.000348 -0.000261 0.000601 0.002515 19 O -0.000340 0.000365 0.000150 0.000276 -0.001120 -0.001647 20 H 0.000066 -0.000232 -0.000037 -0.000080 0.000541 0.000666 7 8 9 10 11 12 1 H -0.015694 0.002938 0.007097 -0.000573 -0.000102 -0.000507 2 C 0.011477 0.004672 -0.009115 -0.001357 -0.000090 0.000119 3 H 0.004725 -0.000959 -0.003919 -0.000618 -0.000037 0.000066 4 H 0.010145 -0.001217 -0.004189 0.000251 -0.000140 0.000292 5 C 0.005332 -0.002836 -0.008284 -0.000174 -0.001082 -0.001273 6 H -0.028148 0.005374 -0.001718 -0.000709 -0.000580 -0.001252 7 C 0.115984 -0.062483 -0.006958 0.001019 -0.005464 0.005552 8 H -0.062483 0.042012 0.009422 -0.000477 -0.000512 -0.003099 9 C -0.006958 0.009422 0.013123 0.000916 0.002487 0.000409 10 H 0.001019 -0.000477 0.000916 0.001959 0.000155 0.000279 11 H -0.005464 -0.000512 0.002487 0.000155 0.003206 0.000003 12 C 0.005552 -0.003099 0.000409 0.000279 0.000003 0.003204 13 H 0.001078 -0.004648 0.000621 -0.000384 0.001108 -0.001553 14 H -0.001931 0.002948 0.000948 -0.000261 -0.000655 0.001081 15 H 0.001863 -0.002124 -0.001949 -0.000422 0.001588 -0.002542 16 O -0.032324 0.011810 0.002157 -0.000075 0.000291 -0.000346 17 O 0.018371 -0.009081 -0.001660 0.000025 0.000059 0.000423 18 O -0.011152 0.008244 -0.001784 0.000303 -0.000305 -0.000480 19 O 0.002940 -0.002224 0.001253 -0.000006 0.000505 0.000226 20 H -0.002930 0.000888 -0.000115 0.000008 -0.000098 -0.000164 13 14 15 16 17 18 1 H -0.000063 0.000031 -0.000105 -0.003360 0.003723 0.000491 2 C -0.000117 0.000244 -0.000136 -0.011913 -0.005149 -0.000192 3 H 0.000077 0.000008 0.000034 0.000059 -0.004460 -0.000348 4 H 0.000022 0.000001 0.000041 0.007215 -0.010121 -0.000261 5 C -0.000003 -0.000303 0.000090 0.009329 0.010482 0.000601 6 H -0.000314 0.000058 -0.000182 0.006343 0.001236 0.002515 7 C 0.001078 -0.001931 0.001863 -0.032324 0.018371 -0.011152 8 H -0.004648 0.002948 -0.002124 0.011810 -0.009081 0.008244 9 C 0.000621 0.000948 -0.001949 0.002157 -0.001660 -0.001784 10 H -0.000384 -0.000261 -0.000422 -0.000075 0.000025 0.000303 11 H 0.001108 -0.000655 0.001588 0.000291 0.000059 -0.000305 12 C -0.001553 0.001081 -0.002542 -0.000346 0.000423 -0.000480 13 H 0.005650 -0.002878 0.002965 -0.000369 0.000223 -0.002361 14 H -0.002878 0.002557 -0.002181 0.000068 -0.000072 0.000712 15 H 0.002965 -0.002181 0.003543 -0.000079 0.000061 -0.000765 16 O -0.000369 0.000068 -0.000079 0.452279 -0.159467 0.005031 17 O 0.000223 -0.000072 0.000061 -0.159467 0.870155 -0.002658 18 O -0.002361 0.000712 -0.000765 0.005031 -0.002658 0.003057 19 O 0.000722 -0.000247 0.000263 -0.001687 0.000829 -0.000883 20 H -0.000209 0.000030 -0.000046 0.002163 -0.000534 0.000925 19 20 1 H -0.000340 0.000066 2 C 0.000365 -0.000232 3 H 0.000150 -0.000037 4 H 0.000276 -0.000080 5 C -0.001120 0.000541 6 H -0.001647 0.000666 7 C 0.002940 -0.002930 8 H -0.002224 0.000888 9 C 0.001253 -0.000115 10 H -0.000006 0.000008 11 H 0.000505 -0.000098 12 C 0.000226 -0.000164 13 H 0.000722 -0.000209 14 H -0.000247 0.000030 15 H 0.000263 -0.000046 16 O -0.001687 0.002163 17 O 0.000829 -0.000534 18 O -0.000883 0.000925 19 O 0.000927 -0.000216 20 H -0.000216 0.000237 Mulliken charges and spin densities: 1 2 1 H 0.317981 -0.000547 2 C -1.111562 0.002677 3 H 0.300272 -0.002474 4 H 0.146468 -0.003196 5 C 0.342278 -0.010247 6 H 0.316778 0.003570 7 C 0.769669 0.011403 8 H 0.462521 -0.001352 9 C -0.479797 -0.001259 10 H 0.368003 -0.000141 11 H 0.233395 0.000337 12 C -1.108870 0.000439 13 H 0.314334 -0.000434 14 H 0.249009 0.000159 15 H 0.245444 -0.000084 16 O -0.268593 0.287125 17 O -0.378952 0.712384 18 O -0.555422 0.000689 19 O -0.319846 0.000087 20 H 0.156892 0.000864 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.346841 -0.003540 5 C 0.659056 -0.006677 7 C 1.232190 0.010050 9 C 0.121600 -0.001062 12 C -0.300084 0.000081 16 O -0.268593 0.287125 17 O -0.378952 0.712384 18 O -0.555422 0.000689 19 O -0.162955 0.000951 Electronic spatial extent (au): = 1368.8227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8702 Y= -1.6367 Z= -1.8881 Tot= 2.6459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2885 YY= -49.9274 ZZ= -54.5789 XY= -0.4763 XZ= -3.9141 YZ= -2.2649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0236 YY= 5.3376 ZZ= 0.6860 XY= -0.4763 XZ= -3.9141 YZ= -2.2649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4192 YYY= 30.9942 ZZZ= -0.4003 XYY= 4.2196 XXY= -6.7679 XXZ= -7.2777 XZZ= 2.2923 YZZ= 4.5140 YYZ= -7.7836 XYZ= -1.0961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1054.6827 YYYY= -411.1728 ZZZZ= -220.7709 XXXY= -13.2842 XXXZ= -7.7468 YYYX= -7.4062 YYYZ= -25.8674 ZZZX= 6.5852 ZZZY= -8.1954 XXYY= -255.4459 XXZZ= -217.5675 YYZZ= -110.8452 XXYZ= 1.4251 YYXZ= 5.0799 ZZXY= -2.1211 N-N= 5.046888687622D+02 E-N=-2.176192173168D+03 KE= 4.946821763142D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00046 -2.07596 -0.74075 -0.69246 2 C(13) 0.00342 3.84701 1.37271 1.28322 3 H(1) 0.00003 0.13074 0.04665 0.04361 4 H(1) -0.00029 -1.27974 -0.45664 -0.42688 5 C(13) -0.00974 -10.95077 -3.90751 -3.65278 6 H(1) -0.00037 -1.63250 -0.58252 -0.54454 7 C(13) 0.00326 3.66358 1.30726 1.22204 8 H(1) -0.00014 -0.60413 -0.21557 -0.20152 9 C(13) -0.00067 -0.75191 -0.26830 -0.25081 10 H(1) 0.00000 0.01712 0.00611 0.00571 11 H(1) 0.00012 0.53534 0.19102 0.17857 12 C(13) 0.00052 0.58865 0.21004 0.19635 13 H(1) -0.00001 -0.04470 -0.01595 -0.01491 14 H(1) -0.00001 -0.03803 -0.01357 -0.01268 15 H(1) 0.00005 0.21731 0.07754 0.07249 16 O(17) 0.04052 -24.56513 -8.76545 -8.19404 17 O(17) 0.03846 -23.31516 -8.31943 -7.77710 18 O(17) 0.00065 -0.39570 -0.14120 -0.13199 19 O(17) 0.00004 -0.02458 -0.00877 -0.00820 20 H(1) -0.00001 -0.02704 -0.00965 -0.00902 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001536 0.002165 -0.000629 2 Atom -0.011350 0.020167 -0.008817 3 Atom -0.005850 0.010080 -0.004230 4 Atom -0.005240 0.004331 0.000909 5 Atom 0.003193 -0.001330 -0.001863 6 Atom 0.000813 -0.007113 0.006300 7 Atom 0.012699 -0.014467 0.001768 8 Atom 0.011909 -0.006113 -0.005796 9 Atom 0.002952 -0.001316 -0.001636 10 Atom 0.001448 0.000093 -0.001541 11 Atom 0.001808 -0.001144 -0.000664 12 Atom 0.002559 -0.001251 -0.001308 13 Atom 0.001891 -0.000921 -0.000971 14 Atom 0.001740 -0.000867 -0.000873 15 Atom 0.001072 -0.000434 -0.000639 16 Atom 0.410146 0.069328 -0.479473 17 Atom 0.737180 0.121691 -0.858871 18 Atom 0.008623 -0.004319 -0.004305 19 Atom 0.002645 -0.002464 -0.000181 20 Atom 0.001537 -0.000182 -0.001354 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002732 0.002414 0.003405 2 Atom -0.000729 0.004028 0.003273 3 Atom 0.005019 0.001564 0.003403 4 Atom -0.001388 -0.001113 0.008118 5 Atom 0.008452 0.008515 0.005527 6 Atom 0.002166 0.010844 0.004557 7 Atom 0.006156 -0.011948 -0.000756 8 Atom 0.007062 -0.002088 -0.001818 9 Atom 0.001909 0.000881 0.000298 10 Atom 0.002394 0.000768 0.000615 11 Atom 0.001135 0.001724 0.000611 12 Atom 0.000732 -0.000263 0.000015 13 Atom 0.000077 0.000091 -0.000001 14 Atom 0.000890 -0.000568 -0.000193 15 Atom 0.000612 0.000152 0.000075 16 Atom -0.985894 -0.640607 0.583136 17 Atom -1.910248 -1.244275 1.055133 18 Atom -0.003344 0.001213 -0.000835 19 Atom -0.001312 0.001259 -0.001778 20 Atom -0.003152 0.002313 -0.001723 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.890 -0.674 -0.630 0.7462 0.0394 -0.6646 1 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 -0.5112 0.6733 -0.5341 Bcc 0.0062 3.283 1.171 1.095 0.4264 0.7383 0.5226 Baa -0.0145 -1.945 -0.694 -0.649 0.7927 0.0738 -0.6051 2 C(13) Bbb -0.0060 -0.811 -0.289 -0.270 0.6095 -0.0815 0.7886 Bcc 0.0205 2.755 0.983 0.919 -0.0089 0.9939 0.1096 Baa -0.0074 -3.962 -1.414 -1.321 0.9482 -0.2291 -0.2201 3 H(1) Bbb -0.0049 -2.631 -0.939 -0.878 0.1560 -0.2677 0.9508 Bcc 0.0124 6.593 2.353 2.199 0.2767 0.9359 0.2181 Baa -0.0057 -3.029 -1.081 -1.010 -0.0393 -0.6328 0.7733 4 H(1) Bbb -0.0054 -2.899 -1.034 -0.967 0.9934 0.0590 0.0988 Bcc 0.0111 5.928 2.115 1.977 -0.1082 0.7721 0.6262 Baa -0.0085 -1.137 -0.406 -0.379 0.7080 -0.3742 -0.5989 5 C(13) Bbb -0.0071 -0.951 -0.339 -0.317 -0.1189 0.7728 -0.6234 Bcc 0.0156 2.089 0.745 0.697 0.6961 0.5126 0.5027 Baa -0.0090 -4.803 -1.714 -1.602 0.3860 0.7728 -0.5037 6 H(1) Bbb -0.0068 -3.629 -1.295 -1.211 0.7068 -0.5987 -0.3768 Bcc 0.0158 8.432 3.009 2.813 0.5928 0.2106 0.7774 Baa -0.0160 -2.152 -0.768 -0.718 -0.2606 0.9561 -0.1343 7 C(13) Bbb -0.0052 -0.700 -0.250 -0.233 0.4770 0.2484 0.8431 Bcc 0.0213 2.852 1.018 0.951 0.8394 0.1557 -0.5207 Baa -0.0089 -4.764 -1.700 -1.589 -0.2707 0.8999 0.3419 8 H(1) Bbb -0.0057 -3.063 -1.093 -1.022 0.2247 -0.2863 0.9314 Bcc 0.0147 7.827 2.793 2.611 0.9361 0.3290 -0.1247 Baa -0.0020 -0.275 -0.098 -0.092 -0.3740 0.9175 0.1357 9 C(13) Bbb -0.0018 -0.240 -0.086 -0.080 -0.1060 -0.1876 0.9765 Bcc 0.0038 0.515 0.184 0.172 0.9214 0.3508 0.1674 Baa -0.0018 -0.936 -0.334 -0.312 0.2330 -0.5654 0.7912 10 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 -0.5782 0.5737 0.5802 Bcc 0.0035 1.842 0.657 0.614 0.7819 0.5927 0.1933 Baa -0.0016 -0.836 -0.298 -0.279 -0.2061 -0.5818 0.7868 11 H(1) Bbb -0.0015 -0.810 -0.289 -0.270 -0.4844 0.7593 0.4346 Bcc 0.0031 1.646 0.587 0.549 0.8502 0.2915 0.4383 Baa -0.0014 -0.191 -0.068 -0.064 -0.1871 0.8288 -0.5274 12 C(13) Bbb -0.0013 -0.172 -0.062 -0.058 -0.0429 0.5295 0.8473 Bcc 0.0027 0.364 0.130 0.121 0.9814 0.1811 -0.0635 Baa -0.0010 -0.520 -0.185 -0.173 -0.0331 0.0585 0.9977 13 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 -0.0255 0.9979 -0.0593 Bcc 0.0019 1.012 0.361 0.337 0.9991 0.0275 0.0315 Baa -0.0011 -0.610 -0.218 -0.204 -0.2740 0.9557 0.1076 14 H(1) Bbb -0.0010 -0.529 -0.189 -0.176 0.2182 -0.0472 0.9748 Bcc 0.0021 1.139 0.406 0.380 0.9367 0.2905 -0.1956 Baa -0.0007 -0.359 -0.128 -0.120 0.1708 -0.6670 0.7252 15 H(1) Bbb -0.0006 -0.337 -0.120 -0.113 -0.3001 0.6659 0.6830 Bcc 0.0013 0.696 0.248 0.232 0.9385 0.3344 0.0864 Baa -0.8504 61.533 21.957 20.525 0.0665 -0.4825 0.8734 16 O(17) Bbb -0.7502 54.283 19.369 18.107 0.7084 0.6393 0.2992 Bcc 1.6006 -115.816 -41.326 -38.632 0.7027 -0.5988 -0.3843 Baa -1.5408 111.490 39.782 37.189 0.3529 -0.1776 0.9187 17 O(17) Bbb -1.5051 108.910 38.862 36.329 0.6179 0.7815 -0.0862 Bcc 3.0459 -220.400 -78.644 -73.518 0.7026 -0.5981 -0.3855 Baa -0.0054 0.392 0.140 0.131 0.1656 0.8662 0.4714 18 O(17) Bbb -0.0042 0.301 0.107 0.100 -0.1980 -0.4391 0.8764 Bcc 0.0096 -0.693 -0.247 -0.231 0.9661 -0.2385 0.0988 Baa -0.0035 0.253 0.090 0.084 0.1003 0.8919 0.4409 19 O(17) Bbb -0.0002 0.016 0.006 0.005 -0.5032 -0.3368 0.7958 Bcc 0.0037 -0.269 -0.096 -0.090 0.8583 -0.3017 0.4150 Baa -0.0026 -1.409 -0.503 -0.470 -0.5906 -0.2114 0.7788 20 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.3467 0.8050 0.4814 Bcc 0.0052 2.780 0.992 0.927 0.7287 -0.5543 0.4022 --------------------------------------------------------------------------------- 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 0.001751718 0.002553915 0.002074232 2 6 -0.000684663 0.000932676 0.000057064 3 1 -0.000910849 0.002066798 -0.002916130 4 1 -0.003654684 0.000412101 0.001833196 5 6 0.003833613 0.002546176 0.003313412 6 1 -0.000118047 -0.001536523 0.002714341 7 6 -0.001515276 0.004833009 -0.000039712 8 1 -0.000410380 -0.000104673 -0.003094076 9 6 0.000597245 0.000527077 0.000432572 10 1 -0.000778535 0.003778348 -0.000026203 11 1 0.000989218 -0.000364232 0.003587901 12 6 0.000876498 -0.000364585 -0.000340324 13 1 0.001641406 -0.003378765 0.000055227 14 1 -0.000078730 0.000783782 -0.004041903 15 1 0.003235832 0.002590408 0.001159229 16 8 -0.000088158 -0.009544648 0.015343991 17 8 -0.007312332 0.003936331 -0.019403570 18 8 -0.001987123 -0.002677981 -0.015919948 19 8 0.010634862 0.003241443 0.014783221 20 1 -0.006021615 -0.010230660 0.000427480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019403570 RMS 0.005359061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021040446 RMS 0.003942272 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00295 0.00327 0.00430 0.00452 Eigenvalues --- 0.00652 0.01260 0.03480 0.03650 0.03656 Eigenvalues --- 0.04547 0.04581 0.04801 0.05467 0.05558 Eigenvalues --- 0.05577 0.05773 0.07765 0.08017 0.08333 Eigenvalues --- 0.12209 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17522 0.17638 Eigenvalues --- 0.19813 0.20436 0.21925 0.25000 0.25000 Eigenvalues --- 0.28887 0.28913 0.29131 0.30012 0.33889 Eigenvalues --- 0.33982 0.33982 0.34035 0.34132 0.34258 Eigenvalues --- 0.34315 0.34350 0.34388 0.34419 0.34733 Eigenvalues --- 0.36298 0.40611 0.52536 0.61237 RFO step: Lambda=-3.87579080D-03 EMin= 2.91304514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04105708 RMS(Int)= 0.00156374 Iteration 2 RMS(Cart)= 0.00144099 RMS(Int)= 0.00001560 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06744 -0.00367 0.00000 -0.01056 -0.01056 2.05688 R2 2.06801 -0.00359 0.00000 -0.01036 -0.01036 2.05765 R3 2.06897 -0.00408 0.00000 -0.01177 -0.01177 2.05720 R4 2.87940 -0.00689 0.00000 -0.02266 -0.02266 2.85674 R5 2.06629 -0.00304 0.00000 -0.00874 -0.00874 2.05755 R6 2.90240 -0.00774 0.00000 -0.02644 -0.02644 2.87595 R7 2.79411 -0.01010 0.00000 -0.02877 -0.02877 2.76535 R8 2.07518 -0.00301 0.00000 -0.00878 -0.00878 2.06640 R9 2.90186 -0.00722 0.00000 -0.02463 -0.02463 2.87722 R10 2.70732 -0.01004 0.00000 -0.02449 -0.02449 2.68283 R11 2.07271 -0.00383 0.00000 -0.01114 -0.01114 2.06157 R12 2.07361 -0.00371 0.00000 -0.01080 -0.01080 2.06280 R13 2.89731 -0.00648 0.00000 -0.02195 -0.02195 2.87536 R14 2.06680 -0.00373 0.00000 -0.01071 -0.01071 2.05609 R15 2.07360 -0.00408 0.00000 -0.01187 -0.01187 2.06173 R16 2.07108 -0.00430 0.00000 -0.01245 -0.01245 2.05863 R17 2.49975 -0.02104 0.00000 -0.03414 -0.03414 2.46560 R18 2.76918 -0.01732 0.00000 -0.04721 -0.04721 2.72197 R19 1.84089 -0.01186 0.00000 -0.02241 -0.02241 1.81848 A1 1.90072 0.00064 0.00000 0.00231 0.00228 1.90301 A2 1.88431 0.00063 0.00000 0.00493 0.00494 1.88924 A3 1.92602 -0.00064 0.00000 -0.00422 -0.00423 1.92179 A4 1.89312 0.00073 0.00000 0.00502 0.00502 1.89814 A5 1.94307 -0.00094 0.00000 -0.00632 -0.00633 1.93674 A6 1.91532 -0.00034 0.00000 -0.00121 -0.00121 1.91411 A7 1.93721 0.00050 0.00000 0.00349 0.00346 1.94067 A8 2.01355 -0.00186 0.00000 -0.01298 -0.01300 2.00055 A9 1.91101 0.00088 0.00000 0.00259 0.00252 1.91353 A10 1.91199 0.00053 0.00000 0.00183 0.00184 1.91382 A11 1.76590 0.00010 0.00000 0.01020 0.01018 1.77608 A12 1.90785 0.00012 0.00000 -0.00214 -0.00217 1.90568 A13 1.89234 0.00044 0.00000 0.00215 0.00216 1.89450 A14 1.98124 -0.00164 0.00000 -0.01229 -0.01232 1.96892 A15 1.94160 0.00017 0.00000 -0.00248 -0.00252 1.93908 A16 1.91924 0.00036 0.00000 0.00292 0.00290 1.92214 A17 1.75533 0.00023 0.00000 0.01197 0.01196 1.76729 A18 1.95970 0.00069 0.00000 0.00089 0.00081 1.96051 A19 1.88815 0.00015 0.00000 -0.00135 -0.00134 1.88681 A20 1.90737 0.00015 0.00000 -0.00160 -0.00160 1.90577 A21 1.96989 -0.00130 0.00000 -0.00697 -0.00697 1.96292 A22 1.86572 -0.00007 0.00000 0.00344 0.00343 1.86915 A23 1.91101 0.00056 0.00000 0.00364 0.00362 1.91463 A24 1.91859 0.00057 0.00000 0.00332 0.00330 1.92189 A25 1.94001 -0.00052 0.00000 -0.00352 -0.00353 1.93648 A26 1.94167 -0.00063 0.00000 -0.00408 -0.00409 1.93759 A27 1.92576 -0.00011 0.00000 -0.00012 -0.00012 1.92564 A28 1.88281 0.00049 0.00000 0.00193 0.00191 1.88473 A29 1.88962 0.00037 0.00000 0.00267 0.00267 1.89230 A30 1.88193 0.00047 0.00000 0.00354 0.00354 1.88547 A31 1.96497 -0.00419 0.00000 -0.01649 -0.01649 1.94848 A32 1.88878 -0.00314 0.00000 -0.01236 -0.01236 1.87642 A33 1.73160 -0.00064 0.00000 -0.00388 -0.00388 1.72772 D1 -0.98258 0.00027 0.00000 0.00495 0.00496 -0.97761 D2 1.20523 -0.00008 0.00000 -0.00004 -0.00003 1.20520 D3 -2.91748 -0.00059 0.00000 -0.01046 -0.01045 -2.92793 D4 -3.09533 0.00052 0.00000 0.00912 0.00912 -3.08621 D5 -0.90752 0.00017 0.00000 0.00413 0.00412 -0.90340 D6 1.25296 -0.00034 0.00000 -0.00629 -0.00630 1.24665 D7 1.09183 0.00043 0.00000 0.00768 0.00769 1.09951 D8 -3.00355 0.00009 0.00000 0.00270 0.00269 -3.00086 D9 -0.84308 -0.00042 0.00000 -0.00772 -0.00773 -0.85080 D10 1.14360 -0.00016 0.00000 0.00281 0.00282 1.14642 D11 -0.99458 0.00016 0.00000 0.00577 0.00580 -0.98878 D12 3.05814 0.00043 0.00000 0.01686 0.01686 3.07500 D13 -2.93882 -0.00050 0.00000 -0.00110 -0.00110 -2.93991 D14 1.20619 -0.00017 0.00000 0.00186 0.00188 1.20806 D15 -1.02428 0.00009 0.00000 0.01295 0.01294 -1.01134 D16 -1.01853 -0.00005 0.00000 0.01071 0.01069 -1.00784 D17 3.12647 0.00027 0.00000 0.01367 0.01367 3.14014 D18 0.89601 0.00054 0.00000 0.02476 0.02473 0.92073 D19 -1.08884 0.00085 0.00000 0.00629 0.00631 -1.08253 D20 -3.13466 -0.00012 0.00000 -0.00381 -0.00383 -3.13849 D21 1.13250 -0.00081 0.00000 -0.00998 -0.00999 1.12251 D22 1.06969 0.00015 0.00000 0.00972 0.00971 1.07940 D23 -0.95565 0.00007 0.00000 0.00723 0.00723 -0.94842 D24 -3.09621 0.00013 0.00000 0.00891 0.00890 -3.08731 D25 -1.05356 0.00046 0.00000 0.01334 0.01334 -1.04022 D26 -3.07889 0.00038 0.00000 0.01085 0.01086 -3.06803 D27 1.06373 0.00044 0.00000 0.01253 0.01253 1.07626 D28 -2.99244 -0.00040 0.00000 -0.00333 -0.00334 -2.99578 D29 1.26541 -0.00048 0.00000 -0.00582 -0.00582 1.25959 D30 -0.87515 -0.00042 0.00000 -0.00415 -0.00415 -0.87930 D31 1.14762 -0.00063 0.00000 -0.00224 -0.00225 1.14537 D32 -3.13407 0.00006 0.00000 0.00541 0.00540 -3.12867 D33 -1.09443 0.00089 0.00000 0.01579 0.01582 -1.07862 D34 1.07951 -0.00007 0.00000 -0.00034 -0.00034 1.07917 D35 -1.01911 0.00009 0.00000 0.00235 0.00235 -1.01676 D36 -3.10711 -0.00001 0.00000 0.00064 0.00064 -3.10647 D37 -3.09940 -0.00035 0.00000 -0.00411 -0.00411 -3.10351 D38 1.08517 -0.00019 0.00000 -0.00141 -0.00143 1.08375 D39 -1.00283 -0.00029 0.00000 -0.00312 -0.00313 -1.00596 D40 -1.05477 0.00023 0.00000 0.00415 0.00416 -1.05060 D41 3.12980 0.00039 0.00000 0.00684 0.00685 3.13665 D42 1.04180 0.00028 0.00000 0.00513 0.00514 1.04694 D43 -2.25620 0.00108 0.00000 0.13209 0.13209 -2.12410 Item Value Threshold Converged? Maximum Force 0.021040 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.220201 0.001800 NO RMS Displacement 0.041183 0.001200 NO Predicted change in Energy=-1.997249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.785731 -2.260967 -1.254616 2 6 0 1.462673 -1.643675 -0.666879 3 1 0 1.587150 -2.091534 0.317779 4 1 0 2.429018 -1.625459 -1.167819 5 6 0 0.920034 -0.237011 -0.556670 6 1 0 0.741641 0.194244 -1.540388 7 6 0 -0.334625 -0.106265 0.294728 8 1 0 -0.079632 -0.350271 1.329698 9 6 0 -1.471406 -0.996345 -0.188673 10 1 0 -1.143292 -2.034295 -0.116988 11 1 0 -1.662944 -0.792520 -1.243819 12 6 0 -2.745165 -0.803977 0.621096 13 1 0 -3.112044 0.216509 0.532643 14 1 0 -2.571307 -1.009031 1.678479 15 1 0 -3.522907 -1.481059 0.269778 16 8 0 1.956108 0.649585 -0.025713 17 8 0 2.323605 0.295213 1.175002 18 8 0 -0.728603 1.251976 0.419174 19 8 0 -1.116327 1.712413 -0.889427 20 1 0 -0.498960 2.444979 -0.980128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088455 0.000000 3 H 1.772966 1.088863 0.000000 4 H 1.764029 1.088621 1.770020 0.000000 5 C 2.145125 1.511723 2.156145 2.139702 0.000000 6 H 2.472179 2.158901 3.064711 2.509455 1.088810 7 C 2.880695 2.553155 2.763158 3.476308 1.521888 8 H 3.328406 2.835122 2.614219 3.762582 2.137883 9 C 2.798244 3.042456 3.287963 4.070359 2.535941 10 H 2.250934 2.691843 2.765432 3.746037 2.771437 11 H 2.855251 3.290411 3.832641 4.176567 2.729933 12 C 4.255389 4.479941 4.529763 5.535993 3.891306 13 H 4.952255 5.082045 5.239815 6.081759 4.201183 14 H 4.630344 4.709190 4.507337 5.786592 4.216796 15 H 4.636420 5.075409 5.146617 6.124782 4.687259 16 O 3.369168 2.431792 2.787086 2.589184 1.463358 17 O 3.847356 2.809451 2.640787 3.031320 2.291716 18 O 4.175589 3.790251 4.068421 4.557275 2.426388 19 O 4.420287 4.238408 4.820389 4.877332 2.838618 20 H 4.885867 4.545682 5.159105 5.017644 3.063647 6 7 8 9 10 6 H 0.000000 7 C 2.148560 0.000000 8 H 3.034532 1.093491 0.000000 9 C 2.853457 1.522560 2.158680 0.000000 10 H 3.247373 2.130904 2.461750 1.090935 0.000000 11 H 2.616044 2.145344 3.053760 1.091588 1.755503 12 C 4.222118 2.530616 2.795180 1.521575 2.150453 13 H 4.375940 2.806215 3.186229 2.164025 3.060086 14 H 4.773322 2.780737 2.600781 2.167071 2.512786 15 H 4.926430 3.472149 3.776011 2.157262 2.473505 16 O 1.994118 2.433403 2.642175 3.805719 4.100954 17 O 3.144224 2.828826 2.493216 4.234364 4.372096 18 O 2.668389 1.419692 1.953820 2.444623 3.355446 19 O 2.486089 2.306702 3.202174 2.820374 3.825600 20 H 2.630359 2.856765 3.650281 3.662616 4.606959 11 12 13 14 15 11 H 0.000000 12 C 2.156210 0.000000 13 H 2.504765 1.088034 0.000000 14 H 3.067869 1.091023 1.762749 0.000000 15 H 2.494900 1.089379 1.766251 1.764310 0.000000 16 O 4.081787 4.963182 5.117176 5.113978 5.886133 17 O 4.788155 5.216077 5.474039 5.090649 6.177077 18 O 2.796158 2.886908 2.601126 3.177036 3.911513 19 O 2.588257 3.356637 2.871045 4.014644 4.163369 20 H 3.450476 4.262049 3.752700 4.826282 5.110801 16 17 18 19 20 16 O 0.000000 17 O 1.304741 0.000000 18 O 2.787199 3.286738 0.000000 19 O 3.363847 4.254816 1.440406 0.000000 20 H 3.187744 4.151259 1.853116 0.962300 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.787923 -2.262426 -1.253525 2 6 0 1.466525 -1.645376 -0.667450 3 1 0 1.590310 -2.091263 0.318189 4 1 0 2.432728 -1.630577 -1.168778 5 6 0 0.927227 -0.237193 -0.560279 6 1 0 0.749489 0.192219 -1.544922 7 6 0 -0.326812 -0.101549 0.291266 8 1 0 -0.072015 -0.343774 1.326702 9 6 0 -1.465853 -0.990066 -0.189681 10 1 0 -1.140148 -2.028616 -0.115729 11 1 0 -1.657296 -0.788216 -1.245224 12 6 0 -2.738862 -0.792851 0.620100 13 1 0 -3.103379 0.228288 0.529434 14 1 0 -2.565102 -0.995883 1.677888 15 1 0 -3.518318 -1.468911 0.270617 16 8 0 1.965572 0.648186 -0.031733 17 8 0 2.332673 0.295712 1.169662 18 8 0 -0.717558 1.257896 0.412732 19 8 0 -1.104677 1.716235 -0.896785 20 1 0 -0.485626 2.447139 -0.989389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2521654 1.1540739 0.9507907 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8502953029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.8377346995 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 -0.000002 0.000580 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862195003 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000459258 0.000004703 0.000024431 2 6 0.000226323 -0.000812357 -0.001014563 3 1 -0.000070947 -0.000039849 -0.000083784 4 1 0.000079430 -0.000374863 0.000026962 5 6 0.002681471 0.001765699 0.000459139 6 1 -0.000466198 -0.000739023 -0.000337055 7 6 -0.000573356 0.001285015 0.001608384 8 1 0.000204864 -0.000828650 -0.000381991 9 6 -0.000425074 -0.000834889 0.000385650 10 1 -0.000438195 0.000202434 0.000059579 11 1 0.000098437 -0.000249421 -0.000027944 12 6 -0.000401776 -0.000493286 -0.000346521 13 1 -0.000222761 -0.000065926 0.000126010 14 1 -0.000076761 0.000084109 0.000033493 15 1 -0.000248055 0.000181249 0.000253387 16 8 -0.000203058 -0.003249826 0.004322005 17 8 0.000423571 0.002526286 -0.003310487 18 8 -0.002477084 -0.001147572 -0.005840654 19 8 0.002723918 0.002295609 0.006268598 20 1 -0.001294007 0.000490561 -0.002224640 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268598 RMS 0.001674674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007779756 RMS 0.001286344 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.84D-03 DEPred=-2.00D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2530D-01 Trust test= 9.23D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00295 0.00327 0.00451 0.00457 Eigenvalues --- 0.00653 0.01260 0.03523 0.03740 0.03806 Eigenvalues --- 0.04570 0.04640 0.04820 0.05507 0.05571 Eigenvalues --- 0.05636 0.05797 0.07659 0.07909 0.08268 Eigenvalues --- 0.12155 0.15651 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16142 0.17347 0.17441 Eigenvalues --- 0.19813 0.20417 0.21946 0.23532 0.25071 Eigenvalues --- 0.28887 0.29023 0.29674 0.31012 0.33898 Eigenvalues --- 0.33982 0.34003 0.34063 0.34173 0.34276 Eigenvalues --- 0.34327 0.34358 0.34406 0.34509 0.35013 Eigenvalues --- 0.36693 0.42908 0.52448 0.58171 RFO step: Lambda=-6.98374084D-04 EMin= 2.93041294D-03 Quartic linear search produced a step of -0.06159. Iteration 1 RMS(Cart)= 0.03322309 RMS(Int)= 0.00044783 Iteration 2 RMS(Cart)= 0.00068783 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 -0.00030 0.00065 -0.00352 -0.00287 2.05402 R2 2.05765 -0.00007 0.00064 -0.00282 -0.00219 2.05547 R3 2.05720 0.00005 0.00073 -0.00286 -0.00214 2.05506 R4 2.85674 0.00146 0.00140 -0.00121 0.00018 2.85692 R5 2.05755 0.00009 0.00054 -0.00199 -0.00145 2.05610 R6 2.87595 0.00261 0.00163 0.00172 0.00335 2.87930 R7 2.76535 0.00008 0.00177 -0.00711 -0.00533 2.76001 R8 2.06640 -0.00013 0.00054 -0.00260 -0.00205 2.06434 R9 2.87722 0.00181 0.00152 -0.00042 0.00110 2.87832 R10 2.68283 0.00170 0.00151 -0.00231 -0.00081 2.68202 R11 2.06157 -0.00032 0.00069 -0.00372 -0.00304 2.05853 R12 2.06280 -0.00004 0.00067 -0.00286 -0.00219 2.06061 R13 2.87536 0.00079 0.00135 -0.00305 -0.00170 2.87366 R14 2.05609 0.00000 0.00066 -0.00272 -0.00206 2.05402 R15 2.06173 0.00001 0.00073 -0.00301 -0.00228 2.05945 R16 2.05863 -0.00002 0.00077 -0.00322 -0.00246 2.05617 R17 2.46560 -0.00361 0.00210 -0.01422 -0.01212 2.45348 R18 2.72197 -0.00317 0.00291 -0.02021 -0.01730 2.70467 R19 1.81848 -0.00025 0.00138 -0.00614 -0.00476 1.81372 A1 1.90301 -0.00013 -0.00014 -0.00028 -0.00042 1.90259 A2 1.88924 -0.00039 -0.00030 -0.00099 -0.00129 1.88795 A3 1.92179 0.00031 0.00026 0.00070 0.00096 1.92275 A4 1.89814 -0.00020 -0.00031 0.00016 -0.00015 1.89799 A5 1.93674 -0.00008 0.00039 -0.00212 -0.00173 1.93501 A6 1.91411 0.00048 0.00007 0.00254 0.00261 1.91672 A7 1.94067 -0.00049 -0.00021 -0.00738 -0.00760 1.93307 A8 2.00055 0.00068 0.00080 0.00142 0.00218 2.00274 A9 1.91353 -0.00022 -0.00016 0.00374 0.00357 1.91710 A10 1.91382 -0.00040 -0.00011 -0.00573 -0.00586 1.90796 A11 1.77608 0.00015 -0.00063 0.00308 0.00248 1.77856 A12 1.90568 0.00022 0.00013 0.00533 0.00545 1.91113 A13 1.89450 -0.00061 -0.00013 -0.00836 -0.00850 1.88600 A14 1.96892 0.00076 0.00076 0.00268 0.00339 1.97231 A15 1.93908 0.00036 0.00016 0.00675 0.00688 1.94595 A16 1.92214 -0.00039 -0.00018 -0.00756 -0.00775 1.91439 A17 1.76729 0.00013 -0.00074 0.00203 0.00133 1.76862 A18 1.96051 -0.00035 -0.00005 0.00354 0.00344 1.96396 A19 1.88681 -0.00001 0.00008 0.00051 0.00059 1.88740 A20 1.90577 -0.00019 0.00010 -0.00007 0.00003 1.90580 A21 1.96292 0.00069 0.00043 0.00176 0.00219 1.96511 A22 1.86915 0.00005 -0.00021 -0.00079 -0.00100 1.86815 A23 1.91463 -0.00041 -0.00022 -0.00211 -0.00233 1.91229 A24 1.92189 -0.00016 -0.00020 0.00058 0.00037 1.92227 A25 1.93648 0.00025 0.00022 0.00040 0.00062 1.93710 A26 1.93759 -0.00001 0.00025 -0.00127 -0.00101 1.93657 A27 1.92564 0.00051 0.00001 0.00321 0.00322 1.92887 A28 1.88473 -0.00019 -0.00012 -0.00114 -0.00125 1.88347 A29 1.89230 -0.00037 -0.00016 -0.00119 -0.00136 1.89094 A30 1.88547 -0.00023 -0.00022 -0.00012 -0.00034 1.88512 A31 1.94848 0.00521 0.00102 0.01529 0.01631 1.96479 A32 1.87642 0.00778 0.00076 0.02599 0.02675 1.90317 A33 1.72772 0.00472 0.00024 0.02662 0.02686 1.75458 D1 -0.97761 0.00013 -0.00031 0.01628 0.01597 -0.96165 D2 1.20520 -0.00028 0.00000 0.00348 0.00349 1.20869 D3 -2.92793 0.00034 0.00064 0.01446 0.01511 -2.91282 D4 -3.08621 0.00014 -0.00056 0.01756 0.01699 -3.06922 D5 -0.90340 -0.00027 -0.00025 0.00476 0.00451 -0.89889 D6 1.24665 0.00035 0.00039 0.01574 0.01613 1.26279 D7 1.09951 0.00013 -0.00047 0.01706 0.01658 1.11609 D8 -3.00086 -0.00028 -0.00017 0.00426 0.00410 -2.99676 D9 -0.85080 0.00034 0.00048 0.01524 0.01572 -0.83508 D10 1.14642 -0.00001 -0.00017 -0.03064 -0.03080 1.11562 D11 -0.98878 0.00042 -0.00036 -0.01687 -0.01721 -1.00600 D12 3.07500 -0.00001 -0.00104 -0.02934 -0.03039 3.04461 D13 -2.93991 -0.00047 0.00007 -0.04419 -0.04410 -2.98402 D14 1.20806 -0.00004 -0.00012 -0.03041 -0.03052 1.17755 D15 -1.01134 -0.00046 -0.00080 -0.04288 -0.04369 -1.05503 D16 -1.00784 -0.00039 -0.00066 -0.04073 -0.04139 -1.04923 D17 3.14014 0.00005 -0.00084 -0.02696 -0.02780 3.11234 D18 0.92073 -0.00038 -0.00152 -0.03943 -0.04097 0.87976 D19 -1.08253 -0.00041 -0.00039 0.00449 0.00409 -1.07844 D20 -3.13849 0.00017 0.00024 0.00976 0.01000 -3.12849 D21 1.12251 0.00046 0.00062 0.01261 0.01323 1.13574 D22 1.07940 -0.00035 -0.00060 0.01585 0.01525 1.09465 D23 -0.94842 -0.00031 -0.00045 0.01655 0.01610 -0.93231 D24 -3.08731 -0.00044 -0.00055 0.01467 0.01412 -3.07319 D25 -1.04022 0.00019 -0.00082 0.03016 0.02934 -1.01088 D26 -3.06803 0.00024 -0.00067 0.03086 0.03019 -3.03784 D27 1.07626 0.00011 -0.00077 0.02898 0.02820 1.10446 D28 -2.99578 0.00047 0.00021 0.03018 0.03039 -2.96539 D29 1.25959 0.00051 0.00036 0.03087 0.03124 1.29083 D30 -0.87930 0.00038 0.00026 0.02899 0.02925 -0.85005 D31 1.14537 0.00051 0.00014 0.00808 0.00823 1.15360 D32 -3.12867 0.00002 -0.00033 0.00227 0.00195 -3.12672 D33 -1.07862 -0.00052 -0.00097 -0.00385 -0.00483 -1.08345 D34 1.07917 -0.00004 0.00002 0.00343 0.00345 1.08262 D35 -1.01676 0.00004 -0.00014 0.00544 0.00530 -1.01146 D36 -3.10647 0.00000 -0.00004 0.00431 0.00427 -3.10219 D37 -3.10351 0.00013 0.00025 0.00377 0.00403 -3.09948 D38 1.08375 0.00020 0.00009 0.00578 0.00587 1.08962 D39 -1.00596 0.00016 0.00019 0.00466 0.00485 -1.00111 D40 -1.05060 -0.00016 -0.00026 0.00189 0.00163 -1.04897 D41 3.13665 -0.00008 -0.00042 0.00390 0.00348 3.14012 D42 1.04694 -0.00012 -0.00032 0.00277 0.00245 1.04939 D43 -2.12410 -0.00044 -0.00814 -0.03525 -0.04338 -2.16748 Item Value Threshold Converged? Maximum Force 0.007780 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.116559 0.001800 NO RMS Displacement 0.033262 0.001200 NO Predicted change in Energy=-3.686351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.808361 -2.285960 -1.237588 2 6 0 1.477418 -1.656505 -0.656567 3 1 0 1.602153 -2.090626 0.332921 4 1 0 2.443956 -1.638438 -1.154678 5 6 0 0.922658 -0.253266 -0.562978 6 1 0 0.730153 0.152173 -1.554138 7 6 0 -0.333416 -0.119461 0.289026 8 1 0 -0.074075 -0.379534 1.317837 9 6 0 -1.475828 -1.004802 -0.191628 10 1 0 -1.159174 -2.043540 -0.105681 11 1 0 -1.657594 -0.812701 -1.249499 12 6 0 -2.753423 -0.794214 0.605782 13 1 0 -3.113695 0.225973 0.501552 14 1 0 -2.587042 -0.984316 1.665913 15 1 0 -3.533698 -1.469787 0.261268 16 8 0 1.951242 0.653990 -0.060918 17 8 0 2.352168 0.340783 1.133576 18 8 0 -0.721422 1.238037 0.433824 19 8 0 -1.121485 1.748046 -0.842230 20 1 0 -0.538511 2.506659 -0.918538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086939 0.000000 3 H 1.770525 1.087706 0.000000 4 H 1.761059 1.087491 1.768065 0.000000 5 C 2.144762 1.511819 2.154121 2.140830 0.000000 6 H 2.459840 2.152988 3.058025 2.510572 1.088043 7 C 2.885815 2.556516 2.762942 3.479277 1.523659 8 H 3.308073 2.817100 2.589910 3.746818 2.132342 9 C 2.820092 3.059828 3.305773 4.085789 2.540756 10 H 2.282800 2.721192 2.796340 3.774526 2.783563 11 H 2.872555 3.300284 3.842277 4.184919 2.727999 12 C 4.278975 4.498564 4.552601 5.551997 3.895150 13 H 4.971613 5.095417 5.256832 6.091519 4.201790 14 H 4.653316 4.729226 4.533226 5.804700 4.221419 15 H 4.665424 5.097898 5.173735 6.145379 4.692378 16 O 3.366606 2.432632 2.794618 2.587335 1.460535 17 O 3.860769 2.821163 2.667456 3.026854 2.296669 18 O 4.189559 3.795026 4.060686 4.562571 2.433228 19 O 4.489301 4.287160 4.851246 4.927298 2.874327 20 H 4.988493 4.632984 5.223372 5.112015 3.143028 6 7 8 9 10 6 H 0.000000 7 C 2.145278 0.000000 8 H 3.029477 1.092404 0.000000 9 C 2.839257 1.523143 2.152756 0.000000 10 H 3.238633 2.130670 2.443923 1.089328 0.000000 11 H 2.593284 2.145015 3.047356 1.090427 1.752629 12 C 4.206686 2.532204 2.803192 1.520677 2.146771 13 H 4.359641 2.809705 3.205034 2.162848 3.056072 14 H 4.760685 2.778960 2.608049 2.164642 2.509842 15 H 4.909875 3.473608 3.778092 2.157812 2.470265 16 O 1.993134 2.437283 2.659143 3.809657 4.117446 17 O 3.144887 2.852621 2.537610 4.268527 4.421570 18 O 2.690384 1.419265 1.953732 2.447579 3.354317 19 O 2.546014 2.321287 3.207733 2.850792 3.862649 20 H 2.749018 2.897720 3.680649 3.706389 4.663719 11 12 13 14 15 11 H 0.000000 12 C 2.154820 0.000000 13 H 2.503048 1.086941 0.000000 14 H 3.064792 1.089816 1.760085 0.000000 15 H 2.496787 1.088080 1.763445 1.762063 0.000000 16 O 4.072788 4.967459 5.114015 5.124647 5.890568 17 O 4.804972 5.256790 5.503479 5.141504 6.219525 18 O 2.813453 2.879000 2.598428 3.152370 3.907810 19 O 2.647774 3.350082 2.844531 3.988037 4.170243 20 H 3.518527 4.257364 3.721526 4.802372 5.116171 16 17 18 19 20 16 O 0.000000 17 O 1.298328 0.000000 18 O 2.780110 3.277448 0.000000 19 O 3.353961 4.236798 1.431249 0.000000 20 H 3.219746 4.154301 1.863261 0.959779 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.814814 -2.311002 -1.191807 2 6 0 1.482051 -1.672711 -0.618384 3 1 0 1.599792 -2.088999 0.379587 4 1 0 2.451567 -1.666152 -1.110961 5 6 0 0.930397 -0.266619 -0.553729 6 1 0 0.744824 0.121131 -1.553254 7 6 0 -0.330350 -0.114147 0.288176 8 1 0 -0.077787 -0.356035 1.323091 9 6 0 -1.472193 -1.005268 -0.183057 10 1 0 -1.158756 -2.043050 -0.076282 11 1 0 -1.647188 -0.832066 -1.245323 12 6 0 -2.753938 -0.776971 0.602735 13 1 0 -3.110931 0.242037 0.477758 14 1 0 -2.594335 -0.948096 1.667133 15 1 0 -3.533912 -1.456776 0.265952 16 8 0 1.958344 0.647088 -0.062174 17 8 0 2.351370 0.354749 1.140209 18 8 0 -0.715675 1.246731 0.405861 19 8 0 -1.106844 1.734348 -0.881652 20 1 0 -0.521457 2.489986 -0.968307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2523058 1.1533356 0.9395357 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2881710475 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.2756285131 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007092 0.000048 -0.000557 Ang= 0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862414986 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000422695 -0.000511024 -0.000405371 2 6 -0.000259188 -0.000294921 0.000347027 3 1 0.000238305 -0.000582616 0.000657475 4 1 0.000688391 -0.000045326 -0.000294074 5 6 0.000402105 0.001243136 -0.000859951 6 1 -0.000045204 0.000602467 -0.000848474 7 6 0.000174171 0.000929943 0.000578274 8 1 -0.000053970 0.000335322 0.000865129 9 6 -0.000054982 0.000093126 -0.000458590 10 1 0.000361730 -0.000842837 -0.000080963 11 1 -0.000254658 0.000017141 -0.000967763 12 6 -0.000055448 0.000074473 -0.000027105 13 1 -0.000383088 0.000643463 0.000039365 14 1 -0.000002946 -0.000070737 0.000830091 15 1 -0.000581405 -0.000528426 -0.000232019 16 8 -0.000629515 0.000607499 -0.001690886 17 8 0.000391967 -0.000580019 0.001612109 18 8 -0.000002674 0.000613084 0.000785445 19 8 -0.001350513 -0.002941348 0.000058761 20 1 0.001839618 0.001237599 0.000091520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941348 RMS 0.000763895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773818 RMS 0.000666806 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.20D-04 DEPred=-3.69D-04 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4853D-01 4.6298D-01 Trust test= 5.97D-01 RLast= 1.54D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00296 0.00327 0.00443 0.00499 Eigenvalues --- 0.00654 0.01263 0.03505 0.03707 0.03967 Eigenvalues --- 0.04589 0.04610 0.04815 0.05508 0.05551 Eigenvalues --- 0.05642 0.05781 0.07642 0.07882 0.08290 Eigenvalues --- 0.12179 0.15558 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16079 0.17452 0.17686 Eigenvalues --- 0.19858 0.20476 0.21923 0.24259 0.26930 Eigenvalues --- 0.28866 0.29038 0.29568 0.30791 0.33900 Eigenvalues --- 0.33982 0.34005 0.34080 0.34187 0.34276 Eigenvalues --- 0.34328 0.34360 0.34406 0.34759 0.36472 Eigenvalues --- 0.36650 0.43937 0.53739 0.58924 RFO step: Lambda=-1.30315537D-04 EMin= 2.94235851D-03 Quartic linear search produced a step of -0.27784. Iteration 1 RMS(Cart)= 0.02568535 RMS(Int)= 0.00145359 Iteration 2 RMS(Cart)= 0.00139547 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05402 0.00077 0.00080 0.00055 0.00134 2.05536 R2 2.05547 0.00086 0.00061 0.00104 0.00164 2.05711 R3 2.05506 0.00074 0.00059 0.00088 0.00147 2.05653 R4 2.85692 0.00141 -0.00005 0.00406 0.00401 2.86093 R5 2.05610 0.00101 0.00040 0.00163 0.00203 2.05813 R6 2.87930 0.00109 -0.00093 0.00504 0.00410 2.88340 R7 2.76001 -0.00018 0.00148 -0.00199 -0.00051 2.75950 R8 2.06434 0.00072 0.00057 0.00079 0.00136 2.06571 R9 2.87832 0.00136 -0.00031 0.00457 0.00427 2.88259 R10 2.68202 -0.00108 0.00022 -0.00149 -0.00127 2.68075 R11 2.05853 0.00090 0.00084 0.00076 0.00161 2.06014 R12 2.06061 0.00098 0.00061 0.00132 0.00193 2.06254 R13 2.87366 0.00120 0.00047 0.00275 0.00322 2.87689 R14 2.05402 0.00073 0.00057 0.00084 0.00141 2.05543 R15 2.05945 0.00082 0.00063 0.00098 0.00161 2.06106 R16 2.05617 0.00082 0.00068 0.00090 0.00158 2.05775 R17 2.45348 0.00174 0.00337 -0.00268 0.00068 2.45417 R18 2.70467 -0.00088 0.00481 -0.00841 -0.00360 2.70107 R19 1.81372 0.00209 0.00132 0.00122 0.00254 1.81626 A1 1.90259 -0.00019 0.00012 -0.00084 -0.00072 1.90187 A2 1.88795 -0.00006 0.00036 -0.00126 -0.00090 1.88704 A3 1.92275 0.00004 -0.00027 0.00078 0.00052 1.92327 A4 1.89799 -0.00021 0.00004 -0.00119 -0.00115 1.89684 A5 1.93501 0.00041 0.00048 0.00130 0.00178 1.93679 A6 1.91672 0.00000 -0.00073 0.00111 0.00038 1.91710 A7 1.93307 0.00017 0.00211 -0.00194 0.00017 1.93324 A8 2.00274 -0.00048 -0.00061 -0.00058 -0.00118 2.00155 A9 1.91710 0.00030 -0.00099 0.00194 0.00096 1.91805 A10 1.90796 0.00023 0.00163 -0.00129 0.00034 1.90830 A11 1.77856 -0.00012 -0.00069 0.00062 -0.00008 1.77848 A12 1.91113 -0.00006 -0.00151 0.00143 -0.00008 1.91105 A13 1.88600 0.00052 0.00236 0.00076 0.00313 1.88913 A14 1.97231 -0.00056 -0.00094 -0.00081 -0.00174 1.97056 A15 1.94595 -0.00036 -0.00191 -0.00041 -0.00232 1.94364 A16 1.91439 0.00014 0.00215 -0.00065 0.00150 1.91590 A17 1.76862 -0.00016 -0.00037 -0.00003 -0.00041 1.76821 A18 1.96396 0.00049 -0.00096 0.00122 0.00027 1.96423 A19 1.88740 -0.00018 -0.00016 -0.00079 -0.00096 1.88644 A20 1.90580 0.00007 -0.00001 0.00120 0.00119 1.90699 A21 1.96511 0.00024 -0.00061 0.00234 0.00173 1.96684 A22 1.86815 -0.00003 0.00028 -0.00173 -0.00145 1.86669 A23 1.91229 0.00001 0.00065 -0.00126 -0.00061 1.91168 A24 1.92227 -0.00013 -0.00010 0.00003 -0.00008 1.92219 A25 1.93710 0.00023 -0.00017 0.00149 0.00131 1.93841 A26 1.93657 0.00016 0.00028 0.00036 0.00064 1.93722 A27 1.92887 -0.00006 -0.00089 0.00117 0.00027 1.92914 A28 1.88347 -0.00019 0.00035 -0.00132 -0.00098 1.88250 A29 1.89094 -0.00009 0.00038 -0.00111 -0.00073 1.89020 A30 1.88512 -0.00007 0.00010 -0.00073 -0.00063 1.88449 A31 1.96479 -0.00053 -0.00453 0.00672 0.00219 1.96698 A32 1.90317 -0.00377 -0.00743 0.00244 -0.00499 1.89818 A33 1.75458 -0.00099 -0.00746 0.00848 0.00101 1.75560 D1 -0.96165 0.00005 -0.00444 0.00767 0.00323 -0.95841 D2 1.20869 0.00013 -0.00097 0.00389 0.00292 1.21161 D3 -2.91282 -0.00006 -0.00420 0.00690 0.00270 -2.91012 D4 -3.06922 -0.00001 -0.00472 0.00735 0.00263 -3.06659 D5 -0.89889 0.00007 -0.00125 0.00357 0.00232 -0.89657 D6 1.26279 -0.00012 -0.00448 0.00658 0.00210 1.26489 D7 1.11609 0.00000 -0.00461 0.00728 0.00268 1.11877 D8 -2.99676 0.00008 -0.00114 0.00351 0.00237 -2.99439 D9 -0.83508 -0.00011 -0.00437 0.00652 0.00215 -0.83293 D10 1.11562 0.00012 0.00856 -0.00145 0.00711 1.12273 D11 -1.00600 -0.00006 0.00478 -0.00064 0.00415 -1.00185 D12 3.04461 0.00004 0.00844 -0.00128 0.00717 3.05178 D13 -2.98402 0.00018 0.01225 -0.00552 0.00673 -2.97729 D14 1.17755 0.00000 0.00848 -0.00471 0.00377 1.18131 D15 -1.05503 0.00010 0.01214 -0.00535 0.00679 -1.04824 D16 -1.04923 0.00013 0.01150 -0.00473 0.00677 -1.04245 D17 3.11234 -0.00006 0.00772 -0.00391 0.00381 3.11615 D18 0.87976 0.00004 0.01138 -0.00456 0.00683 0.88659 D19 -1.07844 0.00022 -0.00114 0.00247 0.00133 -1.07711 D20 -3.12849 -0.00004 -0.00278 0.00355 0.00077 -3.12772 D21 1.13574 -0.00021 -0.00368 0.00413 0.00045 1.13619 D22 1.09465 0.00023 -0.00424 0.00311 -0.00112 1.09353 D23 -0.93231 0.00033 -0.00447 0.00496 0.00049 -0.93183 D24 -3.07319 0.00028 -0.00392 0.00247 -0.00145 -3.07464 D25 -1.01088 -0.00016 -0.00815 0.00314 -0.00501 -1.01588 D26 -3.03784 -0.00006 -0.00839 0.00499 -0.00340 -3.04124 D27 1.10446 -0.00011 -0.00784 0.00250 -0.00533 1.09913 D28 -2.96539 -0.00032 -0.00844 0.00289 -0.00555 -2.97094 D29 1.29083 -0.00022 -0.00868 0.00474 -0.00394 1.28689 D30 -0.85005 -0.00027 -0.00813 0.00225 -0.00588 -0.85592 D31 1.15360 -0.00048 -0.00229 -0.00751 -0.00980 1.14380 D32 -3.12672 -0.00011 -0.00054 -0.00682 -0.00736 -3.13408 D33 -1.08345 0.00017 0.00134 -0.00706 -0.00572 -1.08917 D34 1.08262 0.00010 -0.00096 0.00607 0.00511 1.08774 D35 -1.01146 0.00007 -0.00147 0.00651 0.00504 -1.00642 D36 -3.10219 0.00010 -0.00119 0.00642 0.00523 -3.09696 D37 -3.09948 0.00004 -0.00112 0.00573 0.00461 -3.09487 D38 1.08962 0.00002 -0.00163 0.00617 0.00454 1.09416 D39 -1.00111 0.00004 -0.00135 0.00608 0.00473 -0.99638 D40 -1.04897 -0.00007 -0.00045 0.00288 0.00243 -1.04654 D41 3.14012 -0.00009 -0.00097 0.00332 0.00236 -3.14070 D42 1.04939 -0.00007 -0.00068 0.00323 0.00255 1.05195 D43 -2.16748 0.00092 0.01205 0.11918 0.13124 -2.03625 Item Value Threshold Converged? Maximum Force 0.003774 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.157022 0.001800 NO RMS Displacement 0.025842 0.001200 NO Predicted change in Energy=-1.026543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.803834 -2.270698 -1.250590 2 6 0 1.472668 -1.645656 -0.663252 3 1 0 1.596753 -2.089440 0.322982 4 1 0 2.440477 -1.625073 -1.160495 5 6 0 0.918344 -0.240686 -0.559336 6 1 0 0.724502 0.172098 -1.548382 7 6 0 -0.338413 -0.113293 0.296523 8 1 0 -0.079062 -0.373558 1.326047 9 6 0 -1.479584 -1.001731 -0.188508 10 1 0 -1.157647 -2.040185 -0.108137 11 1 0 -1.663240 -0.806435 -1.246521 12 6 0 -2.759658 -0.802374 0.611065 13 1 0 -3.129270 0.215565 0.509816 14 1 0 -2.591632 -0.993273 1.671669 15 1 0 -3.535644 -1.483828 0.265804 16 8 0 1.947028 0.663166 -0.052154 17 8 0 2.351921 0.343288 1.139624 18 8 0 -0.729068 1.242637 0.442295 19 8 0 -1.118144 1.748894 -0.836512 20 1 0 -0.455418 2.433093 -0.964679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087650 0.000000 3 H 1.771356 1.088576 0.000000 4 H 1.761689 1.088268 1.768675 0.000000 5 C 2.147533 1.513940 2.157919 2.143550 0.000000 6 H 2.462160 2.155792 3.062251 2.514926 1.089118 7 C 2.890101 2.559164 2.765994 3.482902 1.525831 8 H 3.319293 2.825493 2.599759 3.754631 2.137088 9 C 2.819981 3.058727 3.302814 4.086586 2.542983 10 H 2.281611 2.717051 2.788370 3.771773 2.784155 11 H 2.868891 3.298244 3.838879 4.185458 2.730727 12 C 4.280212 4.499732 4.551686 5.554877 3.900389 13 H 4.974922 5.100791 5.261487 6.099178 4.211228 14 H 4.658391 4.732440 4.534656 5.808824 4.226548 15 H 4.663656 5.096324 5.168319 6.145591 4.697262 16 O 3.369081 2.434978 2.800047 2.589971 1.460264 17 O 3.865569 2.824774 2.674949 3.028669 2.298398 18 O 4.190367 3.796329 4.065270 4.564944 2.432587 19 O 4.474660 4.273792 4.842303 4.914509 2.860514 20 H 4.877819 4.521567 5.130573 4.989314 3.033252 6 7 8 9 10 6 H 0.000000 7 C 2.148234 0.000000 8 H 3.034105 1.093124 0.000000 9 C 2.843435 1.525401 2.156371 0.000000 10 H 3.242065 2.132559 2.449055 1.090178 0.000000 11 H 2.598068 2.148627 3.052066 1.091450 1.753192 12 C 4.213333 2.536967 2.807254 1.522383 2.148456 13 H 4.369168 2.818249 3.212019 2.165856 3.059014 14 H 4.766923 2.782515 2.610844 2.167252 2.513969 15 H 4.917540 3.478735 3.782165 2.160139 2.470674 16 O 1.993594 2.438791 2.660690 3.812105 4.117068 17 O 3.146932 2.856078 2.541319 4.272405 4.422095 18 O 2.687325 1.418593 1.953359 2.449158 3.356125 19 O 2.527526 2.315056 3.203303 2.848944 3.858653 20 H 2.616298 2.844011 3.642301 3.667338 4.608362 11 12 13 14 15 11 H 0.000000 12 C 2.157030 0.000000 13 H 2.505684 1.087688 0.000000 14 H 3.068005 1.090668 1.760752 0.000000 15 H 2.500377 1.088916 1.764262 1.763025 0.000000 16 O 4.076797 4.973988 5.126886 5.129794 5.896640 17 O 4.810101 5.264994 5.518735 5.148610 6.226182 18 O 2.814867 2.886841 2.611591 3.159082 3.916839 19 O 2.644795 3.361401 2.865017 3.997701 4.184483 20 H 3.468834 4.273258 3.773732 4.822212 5.132655 16 17 18 19 20 16 O 0.000000 17 O 1.298690 0.000000 18 O 2.782401 3.284447 0.000000 19 O 3.345041 4.233461 1.429344 0.000000 20 H 3.120431 4.083691 1.863236 0.961125 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.796583 -2.307672 -1.203720 2 6 0 1.467694 -1.677901 -0.624081 3 1 0 1.580139 -2.103115 0.371684 4 1 0 2.439175 -1.677205 -1.114542 5 6 0 0.927298 -0.265518 -0.552248 6 1 0 0.744798 0.129364 -1.550717 7 6 0 -0.334117 -0.108134 0.291685 8 1 0 -0.084814 -0.350397 1.328062 9 6 0 -1.480996 -0.994339 -0.183875 10 1 0 -1.170465 -2.034227 -0.080467 11 1 0 -1.655084 -0.818376 -1.246886 12 6 0 -2.764578 -0.765897 0.602180 13 1 0 -3.122847 0.253553 0.477960 14 1 0 -2.606091 -0.937253 1.667579 15 1 0 -3.545140 -1.446122 0.264904 16 8 0 1.961702 0.637695 -0.055671 17 8 0 2.354762 0.337587 1.145176 18 8 0 -0.711665 1.254379 0.407540 19 8 0 -1.086351 1.738915 -0.883916 20 1 0 -0.415645 2.413575 -1.020845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2526449 1.1516824 0.9401732 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2337865626 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.2211837738 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.58D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000177 0.000719 0.003378 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862494117 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000216970 -0.000120464 -0.000142708 2 6 -0.000142698 0.000049770 0.000216749 3 1 0.000051720 -0.000121990 0.000196423 4 1 0.000248838 0.000065792 -0.000086643 5 6 0.000075661 -0.000225723 0.000056111 6 1 0.000113312 0.000023114 -0.000246211 7 6 0.000060945 -0.000427410 0.000656339 8 1 0.000088682 -0.000073445 0.000210008 9 6 0.000098820 0.000009561 -0.000189250 10 1 0.000167967 -0.000323814 0.000013289 11 1 -0.000062541 0.000097382 -0.000206000 12 6 0.000239152 0.000161409 -0.000019189 13 1 -0.000100608 0.000248933 0.000002345 14 1 0.000021092 -0.000019369 0.000263369 15 1 -0.000111911 -0.000205702 -0.000147113 16 8 -0.000427975 0.000842248 -0.001655075 17 8 0.000094810 -0.000685068 0.001217120 18 8 -0.000300365 0.000346482 -0.000219634 19 8 -0.000486407 -0.000678217 0.000266538 20 1 0.000588477 0.001036511 -0.000186467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655075 RMS 0.000402082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314103 RMS 0.000285346 Search for a local minimum. Step number 4 out of a maximum of 105 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= -7.91D-05 DEPred=-1.03D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0575D-01 Trust test= 7.71D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00287 0.00299 0.00326 0.00450 0.00653 Eigenvalues --- 0.00770 0.01243 0.03498 0.03738 0.03959 Eigenvalues --- 0.04576 0.04604 0.04825 0.05498 0.05546 Eigenvalues --- 0.05627 0.05776 0.07639 0.07878 0.08311 Eigenvalues --- 0.12180 0.14931 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16049 0.16084 0.17454 0.17678 Eigenvalues --- 0.19674 0.20262 0.22011 0.26060 0.26802 Eigenvalues --- 0.28848 0.29068 0.29714 0.31438 0.33897 Eigenvalues --- 0.33979 0.34023 0.34065 0.34164 0.34257 Eigenvalues --- 0.34332 0.34357 0.34400 0.34646 0.34951 Eigenvalues --- 0.36473 0.44328 0.52745 0.59698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.42677141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78378 0.21622 Iteration 1 RMS(Cart)= 0.01015750 RMS(Int)= 0.00016506 Iteration 2 RMS(Cart)= 0.00015728 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00028 -0.00029 0.00110 0.00081 2.05617 R2 2.05711 0.00023 -0.00036 0.00109 0.00074 2.05785 R3 2.05653 0.00026 -0.00032 0.00106 0.00074 2.05727 R4 2.86093 0.00009 -0.00087 0.00150 0.00064 2.86157 R5 2.05813 0.00021 -0.00044 0.00118 0.00074 2.05887 R6 2.88340 0.00010 -0.00089 0.00139 0.00051 2.88391 R7 2.75950 -0.00029 0.00011 -0.00081 -0.00070 2.75880 R8 2.06571 0.00024 -0.00029 0.00100 0.00071 2.06641 R9 2.88259 -0.00009 -0.00092 0.00114 0.00022 2.88281 R10 2.68075 0.00071 0.00027 0.00050 0.00078 2.68153 R11 2.06014 0.00036 -0.00035 0.00136 0.00101 2.06115 R12 2.06254 0.00023 -0.00042 0.00119 0.00077 2.06331 R13 2.87689 0.00004 -0.00070 0.00119 0.00049 2.87738 R14 2.05543 0.00027 -0.00031 0.00106 0.00075 2.05619 R15 2.06106 0.00026 -0.00035 0.00113 0.00078 2.06185 R16 2.05775 0.00025 -0.00034 0.00110 0.00076 2.05851 R17 2.45417 0.00131 -0.00015 0.00194 0.00179 2.45596 R18 2.70107 0.00003 0.00078 -0.00101 -0.00023 2.70084 R19 1.81626 0.00117 -0.00055 0.00248 0.00193 1.81820 A1 1.90187 0.00001 0.00016 -0.00016 0.00000 1.90186 A2 1.88704 0.00008 0.00019 0.00008 0.00028 1.88732 A3 1.92327 -0.00008 -0.00011 -0.00019 -0.00030 1.92297 A4 1.89684 -0.00001 0.00025 -0.00046 -0.00021 1.89663 A5 1.93679 0.00008 -0.00039 0.00103 0.00064 1.93744 A6 1.91710 -0.00008 -0.00008 -0.00034 -0.00042 1.91669 A7 1.93324 0.00000 -0.00004 0.00071 0.00068 1.93392 A8 2.00155 -0.00025 0.00026 -0.00169 -0.00143 2.00012 A9 1.91805 0.00022 -0.00021 0.00054 0.00033 1.91838 A10 1.90830 0.00022 -0.00007 0.00196 0.00189 1.91019 A11 1.77848 -0.00008 0.00002 -0.00026 -0.00024 1.77824 A12 1.91105 -0.00009 0.00002 -0.00110 -0.00108 1.90997 A13 1.88913 0.00012 -0.00068 0.00205 0.00137 1.89050 A14 1.97056 -0.00052 0.00038 -0.00290 -0.00253 1.96804 A15 1.94364 0.00032 0.00050 -0.00025 0.00025 1.94388 A16 1.91590 0.00017 -0.00032 0.00153 0.00121 1.91711 A17 1.76821 -0.00012 0.00009 0.00005 0.00014 1.76835 A18 1.96423 0.00009 -0.00006 0.00005 -0.00001 1.96421 A19 1.88644 0.00003 0.00021 -0.00040 -0.00019 1.88625 A20 1.90699 0.00007 -0.00026 0.00042 0.00016 1.90715 A21 1.96684 -0.00023 -0.00037 -0.00034 -0.00071 1.96613 A22 1.86669 -0.00002 0.00031 -0.00012 0.00020 1.86689 A23 1.91168 0.00012 0.00013 0.00056 0.00070 1.91238 A24 1.92219 0.00004 0.00002 -0.00013 -0.00011 1.92208 A25 1.93841 0.00005 -0.00028 0.00070 0.00042 1.93883 A26 1.93722 0.00006 -0.00014 0.00051 0.00037 1.93759 A27 1.92914 -0.00016 -0.00006 -0.00079 -0.00085 1.92829 A28 1.88250 -0.00004 0.00021 -0.00037 -0.00016 1.88234 A29 1.89020 0.00005 0.00016 -0.00002 0.00014 1.89034 A30 1.88449 0.00005 0.00014 -0.00005 0.00008 1.88458 A31 1.96698 -0.00118 -0.00047 -0.00325 -0.00372 1.96326 A32 1.89818 0.00083 0.00108 -0.00097 0.00011 1.89829 A33 1.75560 0.00030 -0.00022 0.00041 0.00019 1.75579 D1 -0.95841 -0.00002 -0.00070 0.00063 -0.00007 -0.95849 D2 1.21161 0.00009 -0.00063 0.00254 0.00191 1.21352 D3 -2.91012 -0.00005 -0.00058 0.00025 -0.00033 -2.91045 D4 -3.06659 -0.00003 -0.00057 0.00028 -0.00029 -3.06688 D5 -0.89657 0.00008 -0.00050 0.00219 0.00169 -0.89488 D6 1.26489 -0.00006 -0.00045 -0.00010 -0.00055 1.26434 D7 1.11877 -0.00002 -0.00058 0.00041 -0.00017 1.11860 D8 -2.99439 0.00008 -0.00051 0.00232 0.00180 -2.99259 D9 -0.83293 -0.00005 -0.00046 0.00003 -0.00043 -0.83337 D10 1.12273 -0.00008 -0.00154 -0.00904 -0.01057 1.11216 D11 -1.00185 -0.00004 -0.00090 -0.01053 -0.01142 -1.01327 D12 3.05178 0.00000 -0.00155 -0.00799 -0.00954 3.04224 D13 -2.97729 -0.00008 -0.00145 -0.00777 -0.00923 -2.98651 D14 1.18131 -0.00005 -0.00081 -0.00926 -0.01008 1.17124 D15 -1.04824 -0.00001 -0.00147 -0.00673 -0.00819 -1.05644 D16 -1.04245 -0.00011 -0.00146 -0.00763 -0.00910 -1.05155 D17 3.11615 -0.00007 -0.00082 -0.00912 -0.00995 3.10620 D18 0.88659 -0.00003 -0.00148 -0.00659 -0.00806 0.87853 D19 -1.07711 0.00008 -0.00029 -0.00013 -0.00041 -1.07752 D20 -3.12772 0.00003 -0.00017 -0.00104 -0.00121 -3.12893 D21 1.13619 -0.00015 -0.00010 -0.00269 -0.00279 1.13340 D22 1.09353 -0.00005 0.00024 -0.00118 -0.00094 1.09259 D23 -0.93183 -0.00008 -0.00011 -0.00105 -0.00116 -0.93298 D24 -3.07464 -0.00003 0.00031 -0.00096 -0.00065 -3.07528 D25 -1.01588 0.00003 0.00108 -0.00293 -0.00185 -1.01773 D26 -3.04124 -0.00001 0.00073 -0.00280 -0.00206 -3.04330 D27 1.09913 0.00005 0.00115 -0.00271 -0.00155 1.09758 D28 -2.97094 0.00002 0.00120 -0.00393 -0.00273 -2.97367 D29 1.28689 -0.00001 0.00085 -0.00380 -0.00295 1.28394 D30 -0.85592 0.00005 0.00127 -0.00371 -0.00244 -0.85836 D31 1.14380 -0.00030 0.00212 -0.01111 -0.00899 1.13481 D32 -3.13408 -0.00010 0.00159 -0.00884 -0.00725 -3.14133 D33 -1.08917 0.00007 0.00124 -0.00700 -0.00576 -1.09493 D34 1.08774 0.00001 -0.00111 0.00261 0.00151 1.08924 D35 -1.00642 -0.00001 -0.00109 0.00227 0.00118 -1.00524 D36 -3.09696 0.00000 -0.00113 0.00253 0.00139 -3.09556 D37 -3.09487 -0.00002 -0.00100 0.00228 0.00128 -3.09359 D38 1.09416 -0.00004 -0.00098 0.00194 0.00096 1.09512 D39 -0.99638 -0.00003 -0.00102 0.00219 0.00117 -0.99521 D40 -1.04654 0.00005 -0.00053 0.00240 0.00187 -1.04467 D41 -3.14070 0.00003 -0.00051 0.00206 0.00155 -3.13915 D42 1.05195 0.00004 -0.00055 0.00231 0.00176 1.05370 D43 -2.03625 -0.00045 -0.02838 -0.01301 -0.04139 -2.07764 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.052834 0.001800 NO RMS Displacement 0.010125 0.001200 NO Predicted change in Energy=-2.116885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.806220 -2.281012 -1.239516 2 6 0 1.474639 -1.649802 -0.657537 3 1 0 1.601453 -2.086301 0.332025 4 1 0 2.442094 -1.630227 -1.156370 5 6 0 0.916829 -0.245131 -0.563818 6 1 0 0.720586 0.160313 -1.555852 7 6 0 -0.337915 -0.115901 0.295190 8 1 0 -0.078120 -0.377687 1.324613 9 6 0 -1.480381 -1.001795 -0.191809 10 1 0 -1.158947 -2.041239 -0.115045 11 1 0 -1.665141 -0.802726 -1.249347 12 6 0 -2.759415 -0.802893 0.610034 13 1 0 -3.129012 0.215715 0.511192 14 1 0 -2.590412 -0.995922 1.670523 15 1 0 -3.536059 -1.483814 0.263937 16 8 0 1.943145 0.665208 -0.064563 17 8 0 2.346737 0.351961 1.130444 18 8 0 -0.726431 1.240915 0.442439 19 8 0 -1.106366 1.751798 -0.837138 20 1 0 -0.464756 2.461051 -0.942144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088076 0.000000 3 H 1.772018 1.088965 0.000000 4 H 1.762532 1.088663 1.769180 0.000000 5 C 2.147932 1.514277 2.158969 2.143838 0.000000 6 H 2.463223 2.156869 3.063867 2.515792 1.089509 7 C 2.889996 2.558495 2.764956 3.482623 1.526099 8 H 3.313527 2.821038 2.593368 3.751748 2.138613 9 C 2.821813 3.060876 3.308815 4.087923 2.541170 10 H 2.276798 2.717222 2.796732 3.771045 2.781411 11 H 2.879765 3.305449 3.849537 4.190797 2.728998 12 C 4.280120 4.500134 4.554294 5.555210 3.899205 13 H 4.978421 5.102909 5.263903 6.101269 4.211514 14 H 4.653697 4.729912 4.533457 5.806874 4.225719 15 H 4.663827 5.097427 5.173167 6.146302 4.695501 16 O 3.369469 2.435238 2.800863 2.590370 1.459896 17 O 3.862959 2.822143 2.671712 3.027819 2.296014 18 O 4.193085 3.796169 4.062216 4.564997 2.433350 19 O 4.481457 4.273726 4.840478 4.912390 2.855828 20 H 4.918432 4.554269 5.154720 5.023369 3.061917 6 7 8 9 10 6 H 0.000000 7 C 2.150134 0.000000 8 H 3.037179 1.093499 0.000000 9 C 2.838198 1.525518 2.157634 0.000000 10 H 3.233482 2.132912 2.451165 1.090714 0.000000 11 H 2.590962 2.149151 3.053615 1.091857 1.754077 12 C 4.210610 2.536680 2.807271 1.522643 2.149591 13 H 4.369799 2.819015 3.212744 2.166685 3.060583 14 H 4.765405 2.782035 2.610264 2.168060 2.515956 15 H 4.912618 3.478547 3.782314 2.160060 2.470832 16 O 1.993367 2.437783 2.665136 3.809937 4.117083 17 O 3.145995 2.850246 2.539688 4.269408 4.423627 18 O 2.693460 1.419005 1.954076 2.449584 3.357141 19 O 2.527277 2.315380 3.203930 2.852826 3.861518 20 H 2.659900 2.861427 3.653233 3.685892 4.629969 11 12 13 14 15 11 H 0.000000 12 C 2.157483 0.000000 13 H 2.505921 1.088087 0.000000 14 H 3.069054 1.091082 1.761307 0.000000 15 H 2.500849 1.089317 1.764999 1.763738 0.000000 16 O 4.071642 4.972371 5.124481 5.130595 5.894733 17 O 4.805400 5.260922 5.512337 5.146252 6.223198 18 O 2.814212 2.887605 2.613074 3.160072 3.917911 19 O 2.647214 3.369469 2.875525 4.005087 4.193443 20 H 3.491066 4.281127 3.775180 4.826500 5.142908 16 17 18 19 20 16 O 0.000000 17 O 1.299635 0.000000 18 O 2.777611 3.272301 0.000000 19 O 3.328223 4.213650 1.429220 0.000000 20 H 3.129407 4.080242 1.863941 0.962149 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.796567 -2.318842 -1.189599 2 6 0 1.467302 -1.684510 -0.613711 3 1 0 1.579714 -2.103142 0.385267 4 1 0 2.439446 -1.686314 -1.103731 5 6 0 0.925873 -0.271663 -0.552456 6 1 0 0.743684 0.116710 -1.553956 7 6 0 -0.335001 -0.110616 0.292077 8 1 0 -0.087852 -0.355406 1.328771 9 6 0 -1.483710 -0.992004 -0.188367 10 1 0 -1.175724 -2.033552 -0.088470 11 1 0 -1.656343 -0.811367 -1.251249 12 6 0 -2.767498 -0.762124 0.597437 13 1 0 -3.123694 0.258742 0.475420 14 1 0 -2.610573 -0.936476 1.663006 15 1 0 -3.549210 -1.440255 0.257325 16 8 0 1.958633 0.635801 -0.061322 17 8 0 2.347419 0.341059 1.143262 18 8 0 -0.708230 1.253393 0.409364 19 8 0 -1.070172 1.743788 -0.883378 20 1 0 -0.419005 2.443081 -0.996079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2498219 1.1553626 0.9409461 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3156931361 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.3031099368 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000376 0.000721 0.000908 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862514639 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000003581 0.000024011 -0.000018635 2 6 -0.000060441 -0.000033800 0.000077816 3 1 -0.000008547 0.000033444 -0.000029992 4 1 0.000010489 0.000013492 -0.000002328 5 6 0.000153066 -0.000004019 -0.000083477 6 1 -0.000037520 -0.000103820 0.000095128 7 6 0.000029806 -0.000059386 0.000040581 8 1 0.000007234 0.000015902 -0.000117437 9 6 -0.000007744 0.000009713 -0.000012491 10 1 -0.000022894 0.000001538 0.000004612 11 1 0.000013752 0.000051991 0.000040546 12 6 0.000047523 -0.000012845 -0.000025680 13 1 0.000036275 0.000008178 -0.000013432 14 1 0.000003404 0.000000929 -0.000011025 15 1 -0.000001385 -0.000009952 -0.000006051 16 8 -0.000207546 0.000139776 -0.000640929 17 8 0.000248752 -0.000139855 0.000619438 18 8 -0.000118743 0.000032634 0.000214515 19 8 -0.000172734 0.000068534 -0.000197652 20 1 0.000083673 -0.000036464 0.000066493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640929 RMS 0.000140379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679561 RMS 0.000090367 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.05D-05 DEPred=-2.12D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 8.4853D-01 1.5976D-01 Trust test= 9.69D-01 RLast= 5.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00249 0.00299 0.00327 0.00449 0.00654 Eigenvalues --- 0.00835 0.01270 0.03503 0.03757 0.04043 Eigenvalues --- 0.04588 0.04608 0.04823 0.05497 0.05550 Eigenvalues --- 0.05624 0.05778 0.07623 0.07873 0.08305 Eigenvalues --- 0.12210 0.15797 0.15974 0.16000 0.16000 Eigenvalues --- 0.16020 0.16026 0.16112 0.17276 0.17763 Eigenvalues --- 0.19118 0.20144 0.21977 0.26295 0.27349 Eigenvalues --- 0.28863 0.29199 0.29732 0.31592 0.33830 Eigenvalues --- 0.33984 0.34016 0.34089 0.34147 0.34231 Eigenvalues --- 0.34319 0.34334 0.34373 0.34883 0.36022 Eigenvalues --- 0.37139 0.44835 0.51629 0.57694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.48836941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00417 0.01916 -0.02333 Iteration 1 RMS(Cart)= 0.00629952 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 -0.00001 0.00003 0.00012 0.00015 2.05632 R2 2.05785 -0.00004 0.00004 0.00000 0.00004 2.05789 R3 2.05727 0.00001 0.00004 0.00016 0.00020 2.05747 R4 2.86157 -0.00005 0.00010 -0.00007 0.00003 2.86160 R5 2.05887 -0.00012 0.00005 -0.00022 -0.00016 2.05871 R6 2.88391 0.00008 0.00010 0.00041 0.00050 2.88441 R7 2.75880 0.00002 -0.00001 -0.00017 -0.00019 2.75862 R8 2.06641 -0.00011 0.00003 -0.00022 -0.00018 2.06623 R9 2.88281 -0.00008 0.00010 -0.00024 -0.00014 2.88267 R10 2.68153 0.00013 -0.00003 0.00048 0.00045 2.68198 R11 2.06115 -0.00001 0.00004 0.00015 0.00019 2.06134 R12 2.06331 -0.00003 0.00005 0.00003 0.00008 2.06339 R13 2.87738 -0.00010 0.00008 -0.00029 -0.00021 2.87717 R14 2.05619 0.00000 0.00004 0.00012 0.00016 2.05635 R15 2.06185 -0.00001 0.00004 0.00011 0.00015 2.06199 R16 2.05851 0.00001 0.00004 0.00015 0.00019 2.05870 R17 2.45596 0.00068 0.00002 0.00136 0.00138 2.45734 R18 2.70084 0.00015 -0.00008 0.00016 0.00008 2.70091 R19 1.81820 0.00002 0.00007 0.00040 0.00046 1.81866 A1 1.90186 0.00003 -0.00002 0.00022 0.00021 1.90207 A2 1.88732 0.00001 -0.00002 0.00007 0.00005 1.88737 A3 1.92297 -0.00002 0.00001 -0.00018 -0.00016 1.92280 A4 1.89663 0.00001 -0.00003 0.00003 0.00001 1.89664 A5 1.93744 -0.00002 0.00004 0.00002 0.00007 1.93750 A6 1.91669 -0.00001 0.00001 -0.00017 -0.00016 1.91653 A7 1.93392 0.00003 0.00001 -0.00020 -0.00020 1.93372 A8 2.00012 -0.00009 -0.00003 -0.00077 -0.00080 1.99932 A9 1.91838 -0.00001 0.00002 0.00034 0.00036 1.91874 A10 1.91019 -0.00001 0.00002 -0.00015 -0.00014 1.91005 A11 1.77824 -0.00001 0.00000 0.00023 0.00023 1.77847 A12 1.90997 0.00011 -0.00001 0.00069 0.00069 1.91066 A13 1.89050 -0.00004 0.00008 -0.00016 -0.00008 1.89042 A14 1.96804 -0.00011 -0.00005 -0.00103 -0.00108 1.96696 A15 1.94388 0.00022 -0.00005 0.00148 0.00142 1.94531 A16 1.91711 0.00009 0.00004 0.00051 0.00055 1.91766 A17 1.76835 -0.00003 -0.00001 -0.00005 -0.00006 1.76829 A18 1.96421 -0.00012 0.00001 -0.00063 -0.00062 1.96359 A19 1.88625 0.00004 -0.00002 0.00049 0.00046 1.88672 A20 1.90715 -0.00003 0.00003 -0.00052 -0.00050 1.90666 A21 1.96613 -0.00003 0.00004 -0.00038 -0.00034 1.96579 A22 1.86689 0.00001 -0.00003 0.00039 0.00036 1.86725 A23 1.91238 0.00000 -0.00001 0.00031 0.00030 1.91268 A24 1.92208 0.00001 0.00000 -0.00023 -0.00024 1.92184 A25 1.93883 -0.00005 0.00003 -0.00029 -0.00026 1.93857 A26 1.93759 0.00000 0.00002 0.00007 0.00009 1.93768 A27 1.92829 0.00001 0.00000 -0.00007 -0.00007 1.92822 A28 1.88234 0.00002 -0.00002 -0.00001 -0.00003 1.88231 A29 1.89034 0.00003 -0.00002 0.00020 0.00018 1.89053 A30 1.88458 0.00000 -0.00001 0.00012 0.00010 1.88468 A31 1.96326 0.00011 0.00004 -0.00023 -0.00019 1.96307 A32 1.89829 0.00005 -0.00012 0.00057 0.00045 1.89874 A33 1.75579 -0.00018 0.00002 -0.00078 -0.00075 1.75504 D1 -0.95849 0.00003 0.00008 0.00185 0.00193 -0.95656 D2 1.21352 -0.00003 0.00008 0.00088 0.00096 1.21448 D3 -2.91045 0.00003 0.00006 0.00150 0.00156 -2.90889 D4 -3.06688 0.00002 0.00006 0.00167 0.00173 -3.06515 D5 -0.89488 -0.00004 0.00006 0.00070 0.00077 -0.89412 D6 1.26434 0.00002 0.00005 0.00132 0.00137 1.26571 D7 1.11860 0.00002 0.00006 0.00173 0.00179 1.12039 D8 -2.99259 -0.00004 0.00006 0.00076 0.00082 -2.99177 D9 -0.83337 0.00003 0.00005 0.00137 0.00142 -0.83194 D10 1.11216 -0.00002 0.00012 -0.00945 -0.00933 1.10283 D11 -1.01327 -0.00003 0.00005 -0.00932 -0.00927 -1.02254 D12 3.04224 0.00004 0.00013 -0.00886 -0.00873 3.03351 D13 -2.98651 -0.00006 0.00012 -0.01043 -0.01031 -2.99682 D14 1.17124 -0.00007 0.00005 -0.01030 -0.01025 1.16099 D15 -1.05644 0.00000 0.00012 -0.00983 -0.00971 -1.06615 D16 -1.05155 -0.00003 0.00012 -0.00988 -0.00976 -1.06130 D17 3.10620 -0.00004 0.00005 -0.00975 -0.00970 3.09651 D18 0.87853 0.00003 0.00013 -0.00928 -0.00916 0.86937 D19 -1.07752 0.00004 0.00003 0.00173 0.00176 -1.07577 D20 -3.12893 0.00001 0.00001 0.00170 0.00171 -3.12722 D21 1.13340 -0.00001 0.00000 0.00148 0.00148 1.13488 D22 1.09259 -0.00005 -0.00003 -0.00035 -0.00038 1.09221 D23 -0.93298 -0.00007 0.00001 -0.00080 -0.00079 -0.93377 D24 -3.07528 -0.00005 -0.00004 0.00014 0.00010 -3.07518 D25 -1.01773 0.00001 -0.00012 0.00018 0.00006 -1.01768 D26 -3.04330 -0.00001 -0.00009 -0.00027 -0.00035 -3.04366 D27 1.09758 0.00001 -0.00013 0.00067 0.00054 1.09812 D28 -2.97367 0.00006 -0.00014 0.00029 0.00015 -2.97352 D29 1.28394 0.00004 -0.00010 -0.00016 -0.00026 1.28368 D30 -0.85836 0.00006 -0.00015 0.00078 0.00063 -0.85773 D31 1.13481 -0.00003 -0.00027 -0.00185 -0.00212 1.13269 D32 -3.14133 0.00000 -0.00020 -0.00146 -0.00166 3.14019 D33 -1.09493 0.00003 -0.00016 -0.00117 -0.00132 -1.09625 D34 1.08924 -0.00003 0.00013 -0.00078 -0.00066 1.08859 D35 -1.00524 -0.00002 0.00012 -0.00063 -0.00050 -1.00574 D36 -3.09556 -0.00003 0.00013 -0.00077 -0.00064 -3.09621 D37 -3.09359 0.00000 0.00011 -0.00020 -0.00008 -3.09367 D38 1.09512 0.00001 0.00011 -0.00004 0.00007 1.09518 D39 -0.99521 0.00000 0.00012 -0.00019 -0.00007 -0.99528 D40 -1.04467 0.00002 0.00006 0.00033 0.00039 -1.04428 D41 -3.13915 0.00003 0.00006 0.00048 0.00054 -3.13861 D42 1.05370 0.00002 0.00007 0.00034 0.00040 1.05411 D43 -2.07764 0.00009 0.00289 0.01016 0.01305 -2.06459 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.019461 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-2.728527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.809321 -2.285960 -1.231984 2 6 0 1.476679 -1.650300 -0.653491 3 1 0 1.605831 -2.081856 0.337961 4 1 0 2.443629 -1.630193 -1.153506 5 6 0 0.915047 -0.246750 -0.565750 6 1 0 0.715027 0.152601 -1.559406 7 6 0 -0.338680 -0.117973 0.295281 8 1 0 -0.078086 -0.383441 1.323458 9 6 0 -1.482252 -1.000876 -0.194308 10 1 0 -1.162216 -2.041163 -0.121784 11 1 0 -1.667331 -0.797008 -1.250920 12 6 0 -2.760473 -0.802878 0.608841 13 1 0 -3.128193 0.216869 0.513893 14 1 0 -2.591341 -1.000090 1.668620 15 1 0 -3.538457 -1.481251 0.260440 16 8 0 1.939507 0.669452 -0.073754 17 8 0 2.348432 0.362260 1.121809 18 8 0 -0.726698 1.238657 0.447761 19 8 0 -1.105629 1.755474 -0.829777 20 1 0 -0.455370 2.456940 -0.936127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088157 0.000000 3 H 1.772234 1.088989 0.000000 4 H 1.762712 1.088766 1.769287 0.000000 5 C 2.147888 1.514292 2.159048 2.143813 0.000000 6 H 2.462250 2.156674 3.063711 2.516182 1.089422 7 C 2.889743 2.558070 2.764015 3.482390 1.526365 8 H 3.307167 2.816124 2.586773 3.748171 2.138716 9 C 2.824804 3.063964 3.314828 4.090067 2.540417 10 H 2.275835 2.720157 2.806262 3.772992 2.780655 11 H 2.889834 3.312073 3.858622 4.195674 2.727804 12 C 4.281541 4.501673 4.557825 5.556347 3.898511 13 H 4.981592 5.104308 5.265556 6.102218 4.210506 14 H 4.650964 4.729034 4.533997 5.806234 4.225481 15 H 4.666697 5.100533 5.179810 6.148722 4.694707 16 O 3.369463 2.435478 2.801882 2.590052 1.459797 17 O 3.862936 2.821708 2.671998 3.025886 2.296376 18 O 4.195691 3.796538 4.059379 4.565669 2.434947 19 O 4.490211 4.277696 4.841562 4.915768 2.856876 20 H 4.917527 4.547759 5.145144 5.015586 3.053712 6 7 8 9 10 6 H 0.000000 7 C 2.150203 0.000000 8 H 3.037643 1.093403 0.000000 9 C 2.832320 1.525442 2.157898 0.000000 10 H 3.225430 2.133264 2.451960 1.090816 0.000000 11 H 2.583128 2.148753 3.053549 1.091900 1.754426 12 C 4.206345 2.536236 2.807455 1.522531 2.149788 13 H 4.367270 2.818031 3.212308 2.166466 3.060697 14 H 4.762449 2.781847 2.610718 2.168082 2.516303 15 H 4.906469 3.478263 3.782772 2.159985 2.471056 16 O 1.993401 2.438517 2.670481 3.809589 4.119518 17 O 3.146566 2.852077 2.546511 4.273692 4.432563 18 O 2.699409 1.419244 1.954162 2.449209 3.357273 19 O 2.533052 2.315982 3.204251 2.853617 3.862500 20 H 2.658624 2.856599 3.649086 3.682563 4.625550 11 12 13 14 15 11 H 0.000000 12 C 2.157245 0.000000 13 H 2.505320 1.088172 0.000000 14 H 3.068998 1.091159 1.761418 0.000000 15 H 2.500702 1.089418 1.765266 1.763948 0.000000 16 O 4.067617 4.972274 5.121694 5.133403 5.894515 17 O 4.806256 5.265129 5.512180 5.153286 6.228639 18 O 2.813226 2.886183 2.610672 3.159016 3.916501 19 O 2.647269 3.369465 2.874634 4.005304 4.193282 20 H 3.486563 4.280986 3.776832 4.826814 5.142620 16 17 18 19 20 16 O 0.000000 17 O 1.300368 0.000000 18 O 2.775720 3.267849 0.000000 19 O 3.320221 4.204791 1.429262 0.000000 20 H 3.110343 4.060060 1.863592 0.962394 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.797548 -2.329163 -1.174645 2 6 0 1.467527 -1.690388 -0.602649 3 1 0 1.579833 -2.101998 0.399280 4 1 0 2.440018 -1.694616 -1.092196 5 6 0 0.924872 -0.277591 -0.551538 6 1 0 0.741279 0.102761 -1.555762 7 6 0 -0.336150 -0.112680 0.292509 8 1 0 -0.090473 -0.359284 1.329022 9 6 0 -1.486724 -0.990061 -0.190558 10 1 0 -1.182226 -2.032869 -0.091997 11 1 0 -1.657461 -0.806705 -1.253326 12 6 0 -2.770632 -0.756873 0.593853 13 1 0 -3.122854 0.265575 0.472788 14 1 0 -2.615780 -0.933285 1.659465 15 1 0 -3.554312 -1.431797 0.251575 16 8 0 1.956798 0.634786 -0.068109 17 8 0 2.348382 0.348056 1.138293 18 8 0 -0.706582 1.252211 0.411285 19 8 0 -1.064327 1.746293 -0.881267 20 1 0 -0.403105 2.436172 -0.995525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2515943 1.1563467 0.9402809 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3247061380 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.3121155540 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001111 0.000236 0.000614 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862517596 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000047204 0.000035826 0.000020608 2 6 -0.000037075 -0.000048304 0.000022070 3 1 -0.000014385 0.000041710 -0.000057048 4 1 -0.000055070 -0.000005471 0.000019702 5 6 0.000095035 0.000098825 0.000015878 6 1 -0.000002246 -0.000015220 0.000025916 7 6 0.000031524 0.000029403 0.000042837 8 1 -0.000011910 0.000022265 -0.000041665 9 6 0.000016631 -0.000031444 -0.000021970 10 1 -0.000047872 0.000063888 -0.000010174 11 1 0.000023925 0.000008137 0.000061088 12 6 -0.000057469 -0.000043503 0.000010457 13 1 0.000033555 -0.000063457 -0.000004016 14 1 -0.000010197 0.000003473 -0.000060446 15 1 0.000031365 0.000039989 0.000029998 16 8 -0.000088861 -0.000063073 -0.000081370 17 8 0.000025218 0.000009390 0.000034653 18 8 -0.000007436 -0.000136161 0.000075451 19 8 0.000151852 0.000171357 -0.000072124 20 1 -0.000123789 -0.000117630 -0.000009844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171357 RMS 0.000058412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168006 RMS 0.000038059 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.96D-06 DEPred=-2.73D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 8.4853D-01 9.7083D-02 Trust test= 1.08D+00 RLast= 3.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00309 0.00327 0.00448 0.00654 Eigenvalues --- 0.00810 0.01276 0.03495 0.03719 0.04057 Eigenvalues --- 0.04588 0.04609 0.04844 0.05497 0.05550 Eigenvalues --- 0.05623 0.05779 0.07616 0.07866 0.08303 Eigenvalues --- 0.12171 0.15884 0.15976 0.16000 0.16001 Eigenvalues --- 0.16030 0.16079 0.16224 0.17474 0.17846 Eigenvalues --- 0.18944 0.20251 0.22324 0.26109 0.27558 Eigenvalues --- 0.29010 0.29190 0.29773 0.31652 0.33930 Eigenvalues --- 0.33984 0.34029 0.34085 0.34170 0.34266 Eigenvalues --- 0.34323 0.34353 0.34476 0.34816 0.36624 Eigenvalues --- 0.37447 0.45422 0.55060 0.57411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.79597845D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16978 -0.13778 -0.02251 -0.00949 Iteration 1 RMS(Cart)= 0.00449775 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05632 -0.00006 0.00006 -0.00018 -0.00012 2.05620 R2 2.05789 -0.00007 0.00005 -0.00021 -0.00017 2.05772 R3 2.05747 -0.00006 0.00007 -0.00017 -0.00010 2.05737 R4 2.86160 -0.00004 0.00006 -0.00011 -0.00004 2.86155 R5 2.05871 -0.00003 0.00001 -0.00008 -0.00006 2.05865 R6 2.88441 -0.00003 0.00014 -0.00001 0.00013 2.88455 R7 2.75862 -0.00009 -0.00006 -0.00047 -0.00053 2.75809 R8 2.06623 -0.00005 0.00000 -0.00016 -0.00016 2.06608 R9 2.88267 0.00001 0.00002 0.00009 0.00011 2.88278 R10 2.68198 -0.00009 0.00009 -0.00024 -0.00015 2.68183 R11 2.06134 -0.00008 0.00008 -0.00022 -0.00014 2.06120 R12 2.06339 -0.00006 0.00006 -0.00018 -0.00013 2.06327 R13 2.87717 -0.00002 0.00001 -0.00006 -0.00005 2.87711 R14 2.05635 -0.00007 0.00006 -0.00021 -0.00014 2.05621 R15 2.06199 -0.00006 0.00007 -0.00018 -0.00011 2.06188 R16 2.05870 -0.00006 0.00007 -0.00017 -0.00010 2.05860 R17 2.45734 0.00004 0.00030 0.00009 0.00039 2.45773 R18 2.70091 0.00009 -0.00003 -0.00002 -0.00005 2.70087 R19 1.81866 -0.00017 0.00016 -0.00030 -0.00013 1.81853 A1 1.90207 0.00001 0.00003 0.00009 0.00012 1.90219 A2 1.88737 -0.00001 0.00001 -0.00011 -0.00010 1.88727 A3 1.92280 0.00001 -0.00003 0.00005 0.00001 1.92282 A4 1.89664 0.00001 -0.00002 0.00005 0.00004 1.89667 A5 1.93750 -0.00002 0.00005 -0.00013 -0.00009 1.93742 A6 1.91653 0.00001 -0.00004 0.00005 0.00002 1.91654 A7 1.93372 0.00002 -0.00001 -0.00009 -0.00010 1.93363 A8 1.99932 -0.00009 -0.00019 -0.00063 -0.00082 1.99849 A9 1.91874 0.00003 0.00008 0.00042 0.00050 1.91925 A10 1.91005 0.00002 0.00004 -0.00008 -0.00004 1.91001 A11 1.77847 -0.00003 0.00003 -0.00003 0.00000 1.77847 A12 1.91066 0.00005 0.00008 0.00049 0.00057 1.91123 A13 1.89042 0.00002 0.00006 0.00028 0.00034 1.89076 A14 1.96696 -0.00005 -0.00028 -0.00056 -0.00084 1.96611 A15 1.94531 0.00000 0.00023 0.00005 0.00028 1.94558 A16 1.91766 0.00001 0.00015 0.00023 0.00038 1.91804 A17 1.76829 -0.00001 -0.00001 0.00007 0.00006 1.76835 A18 1.96359 0.00003 -0.00010 0.00003 -0.00007 1.96352 A19 1.88672 0.00001 0.00006 0.00025 0.00031 1.88703 A20 1.90666 -0.00004 -0.00007 -0.00036 -0.00043 1.90623 A21 1.96579 0.00007 -0.00006 0.00037 0.00030 1.96609 A22 1.86725 0.00001 0.00005 -0.00001 0.00004 1.86729 A23 1.91268 -0.00004 0.00007 -0.00027 -0.00021 1.91247 A24 1.92184 0.00000 -0.00004 0.00001 -0.00003 1.92181 A25 1.93857 -0.00003 -0.00002 -0.00018 -0.00020 1.93837 A26 1.93768 0.00000 0.00003 0.00000 0.00003 1.93771 A27 1.92822 0.00003 -0.00004 0.00022 0.00019 1.92840 A28 1.88231 0.00001 -0.00002 0.00001 -0.00001 1.88229 A29 1.89053 0.00000 0.00003 0.00000 0.00003 1.89055 A30 1.88468 -0.00001 0.00001 -0.00005 -0.00003 1.88465 A31 1.96307 0.00006 -0.00013 0.00025 0.00012 1.96318 A32 1.89874 -0.00001 0.00003 0.00014 0.00017 1.89891 A33 1.75504 0.00006 -0.00011 0.00063 0.00052 1.75556 D1 -0.95656 0.00001 0.00036 0.00087 0.00122 -0.95534 D2 1.21448 -0.00001 0.00025 0.00020 0.00045 1.21493 D3 -2.90889 0.00001 0.00028 0.00072 0.00100 -2.90789 D4 -3.06515 0.00001 0.00031 0.00080 0.00111 -3.06404 D5 -0.89412 -0.00002 0.00021 0.00014 0.00035 -0.89377 D6 1.26571 0.00001 0.00023 0.00066 0.00089 1.26660 D7 1.12039 0.00001 0.00032 0.00079 0.00111 1.12150 D8 -2.99177 -0.00002 0.00022 0.00013 0.00035 -2.99142 D9 -0.83194 0.00001 0.00025 0.00064 0.00089 -0.83105 D10 1.10283 0.00001 -0.00185 -0.00321 -0.00507 1.09776 D11 -1.02254 0.00001 -0.00190 -0.00334 -0.00524 -1.02778 D12 3.03351 0.00001 -0.00172 -0.00295 -0.00467 3.02884 D13 -2.99682 -0.00001 -0.00198 -0.00387 -0.00585 -3.00267 D14 1.16099 -0.00001 -0.00203 -0.00399 -0.00602 1.15497 D15 -1.06615 -0.00001 -0.00185 -0.00361 -0.00545 -1.07160 D16 -1.06130 -0.00001 -0.00188 -0.00369 -0.00558 -1.06688 D17 3.09651 -0.00001 -0.00193 -0.00382 -0.00575 3.09076 D18 0.86937 -0.00001 -0.00175 -0.00344 -0.00518 0.86419 D19 -1.07577 0.00003 0.00030 0.00021 0.00050 -1.07526 D20 -3.12722 0.00000 0.00026 0.00014 0.00040 -3.12682 D21 1.13488 -0.00003 0.00017 0.00005 0.00022 1.13510 D22 1.09221 0.00000 -0.00011 -0.00217 -0.00228 1.08993 D23 -0.93377 0.00001 -0.00017 -0.00210 -0.00227 -0.93604 D24 -3.07518 -0.00001 -0.00002 -0.00211 -0.00213 -3.07731 D25 -1.01768 0.00000 -0.00010 -0.00231 -0.00241 -1.02008 D26 -3.04366 0.00000 -0.00016 -0.00224 -0.00240 -3.04606 D27 1.09812 -0.00001 -0.00001 -0.00225 -0.00226 1.09586 D28 -2.97352 -0.00001 -0.00011 -0.00255 -0.00267 -2.97619 D29 1.28368 -0.00001 -0.00018 -0.00248 -0.00266 1.28102 D30 -0.85773 -0.00002 -0.00003 -0.00249 -0.00252 -0.86025 D31 1.13269 -0.00005 -0.00074 -0.00382 -0.00456 1.12814 D32 3.14019 -0.00003 -0.00058 -0.00344 -0.00403 3.13617 D33 -1.09625 -0.00001 -0.00046 -0.00312 -0.00358 -1.09983 D34 1.08859 -0.00001 -0.00001 -0.00027 -0.00028 1.08830 D35 -1.00574 -0.00001 0.00000 -0.00015 -0.00015 -1.00590 D36 -3.09621 -0.00001 -0.00002 -0.00024 -0.00026 -3.09647 D37 -3.09367 0.00001 0.00007 0.00009 0.00017 -3.09351 D38 1.09518 0.00001 0.00009 0.00021 0.00029 1.09548 D39 -0.99528 0.00001 0.00007 0.00012 0.00019 -0.99509 D40 -1.04428 0.00000 0.00015 -0.00007 0.00008 -1.04421 D41 -3.13861 0.00000 0.00016 0.00004 0.00021 -3.13841 D42 1.05411 0.00000 0.00015 -0.00005 0.00010 1.05421 D43 -2.06459 0.00001 0.00214 0.00285 0.00499 -2.05959 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.017340 0.001800 NO RMS Displacement 0.004498 0.001200 NO Predicted change in Energy=-7.016768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.809960 -2.288747 -1.226705 2 6 0 1.476810 -1.650566 -0.650522 3 1 0 1.606967 -2.078756 0.342160 4 1 0 2.443412 -1.630933 -1.151114 5 6 0 0.913623 -0.247415 -0.566858 6 1 0 0.711580 0.148069 -1.561615 7 6 0 -0.339510 -0.118521 0.295145 8 1 0 -0.078942 -0.385587 1.322827 9 6 0 -1.483666 -0.999857 -0.196086 10 1 0 -1.163760 -2.040387 -0.127730 11 1 0 -1.669753 -0.792021 -1.251679 12 6 0 -2.761129 -0.804960 0.608971 13 1 0 -3.128839 0.215076 0.518026 14 1 0 -2.590999 -1.005940 1.667821 15 1 0 -3.539460 -1.482021 0.258958 16 8 0 1.936992 0.672089 -0.079595 17 8 0 2.348568 0.369611 1.116485 18 8 0 -0.726614 1.238072 0.449505 19 8 0 -1.100298 1.758633 -0.828029 20 1 0 -0.446194 2.456673 -0.932706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088096 0.000000 3 H 1.772189 1.088901 0.000000 4 H 1.762555 1.088714 1.769196 0.000000 5 C 2.147832 1.514269 2.158900 2.143766 0.000000 6 H 2.461690 2.156561 3.063467 2.516466 1.089390 7 C 2.889150 2.557433 2.762880 3.481912 1.526436 8 H 3.303374 2.813297 2.582793 3.746137 2.138969 9 C 2.825621 3.065020 3.317491 4.090511 2.539810 10 H 2.272663 2.719904 2.810551 3.771824 2.779047 11 H 2.896513 3.316526 3.864311 4.199049 2.727528 12 C 4.280655 4.501277 4.557851 5.555842 3.898363 13 H 4.982705 5.104715 5.265021 6.102766 4.210982 14 H 4.646547 4.726238 4.531140 5.803646 4.225107 15 H 4.666417 5.100835 5.181575 6.148596 4.694270 16 O 3.369364 2.435662 2.802488 2.590082 1.459519 17 O 3.863253 2.821948 2.672836 3.025422 2.296396 18 O 4.196331 3.795967 4.056904 4.565330 2.435168 19 O 4.493252 4.277339 4.839854 4.914410 2.854526 20 H 4.917659 4.543895 5.139151 5.010593 3.048777 6 7 8 9 10 6 H 0.000000 7 C 2.150213 0.000000 8 H 3.038045 1.093321 0.000000 9 C 2.828694 1.525501 2.158164 0.000000 10 H 3.219047 2.133491 2.453428 1.090741 0.000000 11 H 2.578871 2.148444 3.053514 1.091834 1.754339 12 C 4.204689 2.536518 2.807060 1.522502 2.149557 13 H 4.367861 2.818034 3.210976 2.166243 3.060335 14 H 4.761094 2.782257 2.610419 2.168034 2.516167 15 H 4.903368 3.478522 3.782745 2.160054 2.470880 16 O 1.993141 2.438843 2.673847 3.809183 4.120013 17 O 3.146590 2.852830 2.550629 4.276015 4.437636 18 O 2.702057 1.419162 1.954083 2.449131 3.357469 19 O 2.532778 2.316037 3.204221 2.855800 3.863548 20 H 2.658123 2.854930 3.647019 3.683281 4.624548 11 12 13 14 15 11 H 0.000000 12 C 2.157147 0.000000 13 H 2.505001 1.088097 0.000000 14 H 3.068865 1.091100 1.761300 0.000000 15 H 2.500785 1.089366 1.765181 1.763838 0.000000 16 O 4.065219 4.972739 5.121391 5.135362 5.894601 17 O 4.806714 5.267465 5.512170 5.157076 6.231594 18 O 2.811551 2.887674 2.611876 3.161616 3.917565 19 O 2.647564 3.375699 2.882605 4.011773 4.199154 20 H 3.486095 4.286484 3.784965 4.832455 5.147977 16 17 18 19 20 16 O 0.000000 17 O 1.300576 0.000000 18 O 2.774001 3.264328 0.000000 19 O 3.311474 4.195855 1.429237 0.000000 20 H 3.097114 4.045455 1.863902 0.962325 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.793557 -2.334972 -1.167394 2 6 0 1.464029 -1.695359 -0.597031 3 1 0 1.575154 -2.103785 0.406236 4 1 0 2.436736 -1.702568 -1.085995 5 6 0 0.923371 -0.281655 -0.550775 6 1 0 0.739854 0.095212 -1.556291 7 6 0 -0.337647 -0.113355 0.292738 8 1 0 -0.093869 -0.362092 1.329103 9 6 0 -1.490397 -0.986334 -0.193297 10 1 0 -1.188735 -2.030230 -0.098446 11 1 0 -1.660365 -0.798639 -1.255362 12 6 0 -2.773958 -0.752903 0.591555 13 1 0 -3.123486 0.270796 0.473977 14 1 0 -2.619868 -0.933411 1.656530 15 1 0 -3.559239 -1.424597 0.246764 16 8 0 1.956043 0.631373 -0.071020 17 8 0 2.348195 0.348446 1.136318 18 8 0 -0.703881 1.252466 0.412847 19 8 0 -1.053537 1.750988 -0.880186 20 1 0 -0.386675 2.435734 -0.991927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507904 1.1575833 0.9401973 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3609553556 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.3483623929 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000228 0.000314 0.001125 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862518145 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000026808 0.000014380 0.000009952 2 6 0.000020537 -0.000007878 -0.000000415 3 1 -0.000001252 0.000006655 -0.000011734 4 1 -0.000019781 -0.000009500 0.000004981 5 6 0.000029787 0.000022255 -0.000000523 6 1 0.000005660 0.000008496 0.000017540 7 6 0.000011469 0.000038069 -0.000051399 8 1 -0.000006250 0.000007771 0.000006692 9 6 0.000009548 -0.000023694 0.000022327 10 1 -0.000021889 0.000026560 -0.000006198 11 1 0.000013396 0.000007284 0.000014292 12 6 -0.000016031 -0.000005574 0.000006575 13 1 0.000003760 -0.000010571 -0.000000469 14 1 -0.000002388 -0.000006813 -0.000020299 15 1 0.000015655 0.000020718 0.000008873 16 8 -0.000008690 -0.000076362 0.000088290 17 8 -0.000040387 0.000029684 -0.000105345 18 8 0.000003821 -0.000040509 0.000033036 19 8 0.000014422 0.000054887 -0.000047891 20 1 -0.000038194 -0.000055859 0.000031717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105345 RMS 0.000030001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117552 RMS 0.000020644 Search for a local minimum. Step number 7 out of a maximum of 105 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= -5.49D-07 DEPred=-7.02D-07 R= 7.82D-01 Trust test= 7.82D-01 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00311 0.00330 0.00449 0.00658 Eigenvalues --- 0.00822 0.01322 0.03468 0.03886 0.04077 Eigenvalues --- 0.04609 0.04664 0.04851 0.05500 0.05550 Eigenvalues --- 0.05623 0.05777 0.07612 0.07863 0.08306 Eigenvalues --- 0.12031 0.15914 0.15954 0.16000 0.16005 Eigenvalues --- 0.16012 0.16047 0.16449 0.17389 0.17615 Eigenvalues --- 0.19998 0.20241 0.22572 0.26620 0.27817 Eigenvalues --- 0.29110 0.29194 0.29901 0.31898 0.33931 Eigenvalues --- 0.33985 0.34047 0.34078 0.34155 0.34248 Eigenvalues --- 0.34320 0.34349 0.34423 0.34724 0.35095 Eigenvalues --- 0.37689 0.45302 0.53045 0.59294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.98391228D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98719 0.05220 -0.06013 0.01058 0.01017 Iteration 1 RMS(Cart)= 0.00101203 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05620 -0.00003 -0.00002 -0.00007 -0.00009 2.05611 R2 2.05772 -0.00001 -0.00003 -0.00002 -0.00005 2.05768 R3 2.05737 -0.00002 -0.00002 -0.00004 -0.00006 2.05731 R4 2.86155 0.00001 -0.00005 0.00009 0.00003 2.86159 R5 2.05865 -0.00001 -0.00004 0.00001 -0.00004 2.05861 R6 2.88455 0.00001 -0.00003 0.00008 0.00005 2.88460 R7 2.75809 -0.00007 0.00002 -0.00027 -0.00025 2.75784 R8 2.06608 0.00000 -0.00003 0.00003 0.00000 2.06608 R9 2.88278 -0.00002 -0.00006 0.00001 -0.00004 2.88274 R10 2.68183 -0.00003 0.00002 -0.00011 -0.00010 2.68173 R11 2.06120 -0.00003 -0.00003 -0.00007 -0.00010 2.06110 R12 2.06327 -0.00002 -0.00003 -0.00002 -0.00005 2.06322 R13 2.87711 0.00000 -0.00005 0.00005 0.00000 2.87711 R14 2.05621 -0.00001 -0.00002 -0.00002 -0.00004 2.05617 R15 2.06188 -0.00002 -0.00003 -0.00003 -0.00006 2.06182 R16 2.05860 -0.00003 -0.00002 -0.00006 -0.00008 2.05852 R17 2.45773 -0.00012 0.00001 -0.00015 -0.00014 2.45759 R18 2.70087 0.00002 0.00005 0.00001 0.00006 2.70092 R19 1.81853 -0.00007 -0.00005 -0.00008 -0.00013 1.81840 A1 1.90219 0.00000 0.00001 0.00000 0.00001 1.90220 A2 1.88727 -0.00001 0.00001 -0.00011 -0.00010 1.88716 A3 1.92282 0.00001 -0.00001 0.00005 0.00005 1.92286 A4 1.89667 0.00000 0.00002 -0.00002 -0.00001 1.89667 A5 1.93742 0.00000 -0.00003 0.00001 -0.00002 1.93740 A6 1.91654 0.00001 0.00000 0.00007 0.00007 1.91662 A7 1.93363 0.00000 -0.00002 0.00017 0.00015 1.93378 A8 1.99849 0.00002 0.00002 -0.00002 0.00000 1.99850 A9 1.91925 -0.00001 -0.00001 -0.00007 -0.00008 1.91916 A10 1.91001 -0.00001 -0.00005 0.00011 0.00007 1.91008 A11 1.77847 0.00000 0.00001 -0.00009 -0.00007 1.77839 A12 1.91123 -0.00001 0.00004 -0.00012 -0.00008 1.91116 A13 1.89076 -0.00001 -0.00007 0.00010 0.00003 1.89079 A14 1.96611 0.00003 0.00004 0.00008 0.00012 1.96623 A15 1.94558 0.00002 0.00007 0.00012 0.00019 1.94578 A16 1.91804 0.00000 -0.00002 0.00004 0.00002 1.91806 A17 1.76835 0.00000 0.00000 -0.00018 -0.00018 1.76817 A18 1.96352 -0.00004 -0.00003 -0.00018 -0.00021 1.96331 A19 1.88703 0.00002 0.00003 0.00022 0.00025 1.88727 A20 1.90623 -0.00001 -0.00003 -0.00021 -0.00024 1.90599 A21 1.96609 -0.00001 -0.00002 0.00000 -0.00002 1.96607 A22 1.86729 0.00000 0.00002 0.00000 0.00002 1.86731 A23 1.91247 -0.00001 0.00001 -0.00001 0.00000 1.91247 A24 1.92181 0.00001 -0.00001 0.00000 0.00000 1.92181 A25 1.93837 0.00000 -0.00003 0.00001 -0.00002 1.93835 A26 1.93771 0.00000 -0.00001 -0.00001 -0.00002 1.93769 A27 1.92840 0.00001 0.00001 0.00005 0.00006 1.92846 A28 1.88229 0.00000 0.00001 0.00002 0.00003 1.88233 A29 1.89055 0.00000 0.00001 -0.00003 -0.00002 1.89053 A30 1.88465 0.00000 0.00001 -0.00004 -0.00003 1.88462 A31 1.96318 0.00000 0.00005 -0.00005 0.00000 1.96318 A32 1.89891 0.00001 0.00006 -0.00005 0.00002 1.89893 A33 1.75556 -0.00005 -0.00005 -0.00018 -0.00023 1.75533 D1 -0.95534 0.00000 0.00003 -0.00001 0.00002 -0.95531 D2 1.21493 0.00001 -0.00004 0.00027 0.00023 1.21516 D3 -2.90789 0.00000 0.00003 0.00004 0.00007 -2.90781 D4 -3.06404 0.00000 0.00003 -0.00004 -0.00001 -3.06405 D5 -0.89377 0.00001 -0.00003 0.00024 0.00020 -0.89357 D6 1.26660 0.00000 0.00003 0.00001 0.00004 1.26664 D7 1.12150 -0.00001 0.00003 -0.00007 -0.00003 1.12147 D8 -2.99142 0.00000 -0.00003 0.00021 0.00018 -2.99124 D9 -0.83105 0.00000 0.00003 -0.00001 0.00002 -0.83103 D10 1.09776 -0.00001 -0.00016 -0.00113 -0.00128 1.09648 D11 -1.02778 -0.00002 -0.00010 -0.00130 -0.00141 -1.02919 D12 3.02884 -0.00001 -0.00016 -0.00123 -0.00139 3.02745 D13 -3.00267 0.00001 -0.00021 -0.00082 -0.00103 -3.00370 D14 1.15497 0.00000 -0.00016 -0.00100 -0.00115 1.15382 D15 -1.07160 0.00001 -0.00021 -0.00092 -0.00113 -1.07273 D16 -1.06688 0.00000 -0.00019 -0.00093 -0.00112 -1.06800 D17 3.09076 -0.00001 -0.00014 -0.00110 -0.00124 3.08952 D18 0.86419 0.00000 -0.00020 -0.00103 -0.00122 0.86297 D19 -1.07526 -0.00001 0.00006 -0.00040 -0.00035 -1.07561 D20 -3.12682 -0.00001 0.00008 -0.00052 -0.00044 -3.12726 D21 1.13510 0.00000 0.00011 -0.00056 -0.00045 1.13464 D22 1.08993 -0.00001 0.00005 -0.00035 -0.00030 1.08963 D23 -0.93604 -0.00001 0.00002 -0.00036 -0.00034 -0.93638 D24 -3.07731 -0.00001 0.00006 -0.00021 -0.00015 -3.07746 D25 -1.02008 -0.00001 0.00012 -0.00056 -0.00044 -1.02052 D26 -3.04606 -0.00001 0.00009 -0.00057 -0.00047 -3.04653 D27 1.09586 -0.00001 0.00014 -0.00042 -0.00028 1.09557 D28 -2.97619 0.00002 0.00015 -0.00026 -0.00011 -2.97630 D29 1.28102 0.00001 0.00012 -0.00027 -0.00014 1.28088 D30 -0.86025 0.00002 0.00017 -0.00012 0.00005 -0.86020 D31 1.12814 0.00001 0.00026 -0.00040 -0.00014 1.12800 D32 3.13617 0.00001 0.00021 -0.00033 -0.00012 3.13605 D33 -1.09983 -0.00001 0.00017 -0.00046 -0.00029 -1.10013 D34 1.08830 -0.00001 -0.00011 -0.00079 -0.00089 1.08741 D35 -1.00590 -0.00001 -0.00009 -0.00081 -0.00091 -1.00680 D36 -3.09647 -0.00001 -0.00010 -0.00079 -0.00089 -3.09736 D37 -3.09351 0.00000 -0.00008 -0.00051 -0.00059 -3.09410 D38 1.09548 0.00000 -0.00007 -0.00054 -0.00061 1.09487 D39 -0.99509 0.00000 -0.00008 -0.00052 -0.00059 -0.99568 D40 -1.04421 0.00000 -0.00005 -0.00052 -0.00057 -1.04478 D41 -3.13841 0.00000 -0.00004 -0.00055 -0.00058 -3.13899 D42 1.05421 0.00000 -0.00005 -0.00052 -0.00057 1.05364 D43 -2.05959 0.00000 -0.00003 0.00033 0.00030 -2.05929 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003055 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-8.986501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.811013 -2.289706 -1.225684 2 6 0 1.477451 -1.650749 -0.649971 3 1 0 1.607837 -2.078129 0.343003 4 1 0 2.444002 -1.631036 -1.150587 5 6 0 0.913503 -0.247826 -0.567304 6 1 0 0.711196 0.146974 -1.562258 7 6 0 -0.339550 -0.118929 0.294861 8 1 0 -0.078969 -0.386304 1.322460 9 6 0 -1.484054 -0.999728 -0.196452 10 1 0 -1.164611 -2.040397 -0.128879 11 1 0 -1.670289 -0.791074 -1.251830 12 6 0 -2.761243 -0.804812 0.609035 13 1 0 -3.128171 0.215595 0.519336 14 1 0 -2.591084 -1.007180 1.667585 15 1 0 -3.540149 -1.480820 0.258405 16 8 0 1.936386 0.672414 -0.080802 17 8 0 2.347857 0.371227 1.115559 18 8 0 -0.726518 1.237575 0.449873 19 8 0 -1.100124 1.758836 -0.827432 20 1 0 -0.445734 2.456580 -0.931660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088049 0.000000 3 H 1.772138 1.088877 0.000000 4 H 1.762423 1.088681 1.769145 0.000000 5 C 2.147846 1.514286 2.158881 2.143809 0.000000 6 H 2.461840 2.156669 3.063506 2.516627 1.089371 7 C 2.889313 2.557474 2.762807 3.481947 1.526462 8 H 3.302733 2.812783 2.582039 3.745758 2.139015 9 C 2.826782 3.065945 3.318697 4.091277 2.539916 10 H 2.273373 2.721002 2.812573 3.772737 2.779224 11 H 2.898869 3.318063 3.866021 4.200378 2.727578 12 C 4.281602 4.501913 4.558615 5.556391 3.898431 13 H 4.983854 5.105121 5.265172 6.103097 4.210781 14 H 4.646520 4.726333 4.531268 5.803739 4.225338 15 H 4.667915 5.101993 5.183213 6.149625 4.694368 16 O 3.369180 2.435500 2.802328 2.589980 1.459388 17 O 3.863143 2.821895 2.672792 3.025512 2.296220 18 O 4.196809 3.795991 4.056418 4.565370 2.435310 19 O 4.494634 4.277926 4.839966 4.914925 2.854654 20 H 4.918648 4.544022 5.138629 5.010700 3.048622 6 7 8 9 10 6 H 0.000000 7 C 2.150270 0.000000 8 H 3.038147 1.093321 0.000000 9 C 2.828334 1.525478 2.158158 0.000000 10 H 3.218356 2.133617 2.453778 1.090689 0.000000 11 H 2.578327 2.148232 3.053376 1.091808 1.754291 12 C 4.204550 2.536481 2.806905 1.522502 2.149516 13 H 4.367891 2.817570 3.210128 2.166213 3.060269 14 H 4.761198 2.782582 2.610617 2.167995 2.515879 15 H 4.902903 3.478492 3.782849 2.160063 2.471092 16 O 1.992960 2.438695 2.674263 3.809048 4.120417 17 O 3.146372 2.852360 2.550715 4.276030 4.438692 18 O 2.702795 1.419111 1.953896 2.448902 3.357376 19 O 2.533563 2.316034 3.204125 2.855733 3.863457 20 H 2.659026 2.854624 3.646582 3.683029 4.624288 11 12 13 14 15 11 H 0.000000 12 C 2.157125 0.000000 13 H 2.505161 1.088078 0.000000 14 H 3.068803 1.091070 1.761282 0.000000 15 H 2.500587 1.089322 1.765116 1.763759 0.000000 16 O 4.064629 4.972503 5.120408 5.135745 5.894397 17 O 4.806348 5.267118 5.510588 5.157314 6.231646 18 O 2.811034 2.887348 2.610977 3.162017 3.916994 19 O 2.647120 3.375655 2.882421 4.012346 4.198587 20 H 3.485585 4.286257 3.784557 4.832829 5.147308 16 17 18 19 20 16 O 0.000000 17 O 1.300501 0.000000 18 O 2.773460 3.262741 0.000000 19 O 3.310311 4.193953 1.429267 0.000000 20 H 3.095433 4.042766 1.863719 0.962256 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.794611 -2.336451 -1.165398 2 6 0 1.464642 -1.696033 -0.595509 3 1 0 1.575676 -2.103414 0.408166 4 1 0 2.437428 -1.703441 -1.084241 5 6 0 0.923448 -0.282467 -0.550750 6 1 0 0.739984 0.093494 -1.556594 7 6 0 -0.337689 -0.113748 0.292551 8 1 0 -0.094215 -0.362575 1.328965 9 6 0 -1.490788 -0.986121 -0.193670 10 1 0 -1.189775 -2.030190 -0.099264 11 1 0 -1.660582 -0.797839 -1.255633 12 6 0 -2.774250 -0.752263 0.591217 13 1 0 -3.122809 0.271849 0.474538 14 1 0 -2.620462 -0.933924 1.656010 15 1 0 -3.560098 -1.422867 0.245739 16 8 0 1.955676 0.631241 -0.071733 17 8 0 2.347377 0.349852 1.136030 18 8 0 -0.703607 1.252086 0.412876 19 8 0 -1.052753 1.751044 -0.880159 20 1 0 -0.385476 2.435365 -0.991435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2510253 1.1578203 0.9402431 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3818771463 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.3692847048 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000077 0.000031 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862518209 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000002289 -0.000005201 -0.000001546 2 6 -0.000006940 0.000004418 -0.000001373 3 1 -0.000000467 0.000002687 0.000002725 4 1 0.000000123 0.000002006 -0.000003325 5 6 0.000005217 0.000015411 0.000002404 6 1 -0.000004599 -0.000001612 -0.000000712 7 6 -0.000015569 0.000009237 0.000001562 8 1 0.000004621 -0.000005728 0.000004016 9 6 0.000004211 -0.000002011 -0.000001089 10 1 0.000001706 -0.000003503 -0.000004321 11 1 -0.000000483 0.000000411 -0.000004514 12 6 0.000001179 0.000001185 0.000003472 13 1 -0.000000845 -0.000000677 -0.000001130 14 1 0.000000953 -0.000005486 0.000000692 15 1 0.000000315 -0.000001330 -0.000003330 16 8 0.000012487 -0.000019120 0.000046473 17 8 -0.000003013 0.000015734 -0.000031989 18 8 0.000010336 -0.000017285 0.000008447 19 8 -0.000006814 0.000009325 -0.000018215 20 1 -0.000000129 0.000001539 0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046473 RMS 0.000009897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035022 RMS 0.000006440 Search for a local minimum. Step number 8 out of a maximum of 105 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= -6.36D-08 DEPred=-8.99D-08 R= 7.08D-01 Trust test= 7.08D-01 RLast= 4.49D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00305 0.00341 0.00453 0.00668 Eigenvalues --- 0.00820 0.01318 0.03451 0.03932 0.04125 Eigenvalues --- 0.04600 0.04850 0.04968 0.05501 0.05549 Eigenvalues --- 0.05624 0.05789 0.07666 0.07864 0.08306 Eigenvalues --- 0.11818 0.15739 0.15957 0.15992 0.16002 Eigenvalues --- 0.16017 0.16045 0.16417 0.17257 0.17553 Eigenvalues --- 0.20156 0.20765 0.22542 0.26250 0.28309 Eigenvalues --- 0.29183 0.29478 0.30335 0.32141 0.33713 Eigenvalues --- 0.33941 0.33990 0.34063 0.34116 0.34183 Eigenvalues --- 0.34265 0.34350 0.34527 0.34829 0.36147 Eigenvalues --- 0.38487 0.45388 0.52647 0.57309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.91460339D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92066 0.11513 -0.06034 0.01745 0.00709 Iteration 1 RMS(Cart)= 0.00042924 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00001 -0.00001 0.00001 0.00000 2.05612 R2 2.05768 0.00000 -0.00001 0.00001 0.00000 2.05768 R3 2.05731 0.00000 -0.00001 0.00000 -0.00001 2.05730 R4 2.86159 0.00000 -0.00001 0.00000 -0.00001 2.86158 R5 2.05861 0.00000 0.00000 -0.00001 -0.00001 2.05861 R6 2.88460 -0.00001 -0.00002 0.00000 -0.00002 2.88458 R7 2.75784 0.00001 0.00001 -0.00002 -0.00001 2.75784 R8 2.06608 0.00001 -0.00001 0.00002 0.00002 2.06609 R9 2.88274 0.00000 0.00001 -0.00002 -0.00001 2.88272 R10 2.68173 -0.00001 -0.00001 -0.00001 -0.00003 2.68170 R11 2.06110 0.00000 -0.00001 0.00000 -0.00001 2.06110 R12 2.06322 0.00000 -0.00001 0.00001 0.00000 2.06322 R13 2.87711 0.00000 0.00000 0.00000 0.00000 2.87711 R14 2.05617 0.00000 -0.00001 0.00001 0.00000 2.05617 R15 2.06182 0.00000 -0.00001 0.00001 0.00000 2.06182 R16 2.05852 0.00000 -0.00001 0.00000 -0.00001 2.05851 R17 2.45759 -0.00004 -0.00002 -0.00005 -0.00007 2.45752 R18 2.70092 0.00002 -0.00001 0.00009 0.00008 2.70100 R19 1.81840 0.00000 -0.00002 0.00000 -0.00002 1.81838 A1 1.90220 0.00000 0.00000 0.00000 -0.00001 1.90220 A2 1.88716 0.00000 0.00000 -0.00002 -0.00001 1.88715 A3 1.92286 0.00001 0.00000 0.00003 0.00004 1.92290 A4 1.89667 0.00000 0.00000 0.00001 0.00002 1.89668 A5 1.93740 -0.00001 -0.00001 -0.00003 -0.00004 1.93735 A6 1.91662 0.00000 0.00000 0.00001 0.00001 1.91663 A7 1.93378 0.00000 -0.00002 0.00002 0.00000 1.93378 A8 1.99850 -0.00001 0.00000 -0.00006 -0.00006 1.99843 A9 1.91916 0.00000 0.00001 -0.00002 -0.00001 1.91916 A10 1.91008 0.00000 -0.00002 -0.00002 -0.00004 1.91004 A11 1.77839 0.00000 0.00000 0.00005 0.00005 1.77845 A12 1.91116 0.00001 0.00002 0.00004 0.00006 1.91122 A13 1.89079 0.00000 0.00000 -0.00004 -0.00004 1.89075 A14 1.96623 -0.00001 0.00000 -0.00002 -0.00002 1.96622 A15 1.94578 0.00000 -0.00004 0.00007 0.00002 1.94580 A16 1.91806 0.00000 -0.00001 0.00001 0.00000 1.91806 A17 1.76817 0.00000 0.00002 0.00003 0.00005 1.76821 A18 1.96331 0.00001 0.00003 -0.00004 -0.00001 1.96330 A19 1.88727 0.00000 -0.00002 0.00007 0.00005 1.88732 A20 1.90599 0.00000 0.00001 -0.00005 -0.00003 1.90596 A21 1.96607 0.00000 0.00003 -0.00005 -0.00002 1.96605 A22 1.86731 0.00000 -0.00001 0.00000 -0.00001 1.86730 A23 1.91247 0.00000 -0.00002 0.00001 -0.00001 1.91247 A24 1.92181 0.00000 0.00001 0.00002 0.00002 1.92183 A25 1.93835 0.00000 0.00000 0.00001 0.00001 1.93836 A26 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93767 A27 1.92846 0.00000 0.00001 -0.00002 -0.00001 1.92845 A28 1.88233 0.00000 0.00000 0.00003 0.00003 1.88236 A29 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A30 1.88462 0.00000 0.00000 0.00000 -0.00001 1.88461 A31 1.96318 0.00003 0.00004 0.00006 0.00010 1.96328 A32 1.89893 0.00000 -0.00001 0.00003 0.00003 1.89895 A33 1.75533 0.00000 0.00005 -0.00011 -0.00006 1.75527 D1 -0.95531 0.00000 0.00000 -0.00020 -0.00020 -0.95552 D2 1.21516 -0.00001 -0.00004 -0.00026 -0.00030 1.21487 D3 -2.90781 0.00000 -0.00001 -0.00026 -0.00027 -2.90808 D4 -3.06405 0.00000 0.00000 -0.00019 -0.00019 -3.06424 D5 -0.89357 -0.00001 -0.00003 -0.00025 -0.00029 -0.89386 D6 1.26664 0.00000 0.00000 -0.00026 -0.00026 1.26638 D7 1.12147 0.00000 0.00000 -0.00019 -0.00019 1.12127 D8 -2.99124 -0.00001 -0.00003 -0.00025 -0.00029 -2.99153 D9 -0.83103 0.00000 0.00000 -0.00025 -0.00026 -0.83129 D10 1.09648 0.00000 0.00022 0.00001 0.00023 1.09671 D11 -1.02919 0.00000 0.00023 0.00004 0.00027 -1.02892 D12 3.02745 0.00000 0.00022 0.00005 0.00028 3.02773 D13 -3.00370 0.00000 0.00019 -0.00003 0.00016 -3.00354 D14 1.15382 0.00000 0.00020 0.00000 0.00020 1.15402 D15 -1.07273 0.00000 0.00019 0.00002 0.00021 -1.07252 D16 -1.06800 0.00000 0.00019 0.00004 0.00023 -1.06777 D17 3.08952 0.00000 0.00020 0.00007 0.00028 3.08979 D18 0.86297 0.00000 0.00019 0.00009 0.00028 0.86325 D19 -1.07561 0.00001 0.00001 0.00016 0.00017 -1.07544 D20 -3.12726 0.00000 0.00002 0.00012 0.00014 -3.12712 D21 1.13464 0.00000 0.00003 0.00010 0.00013 1.13477 D22 1.08963 0.00000 -0.00004 -0.00062 -0.00066 1.08897 D23 -0.93638 0.00000 -0.00003 -0.00063 -0.00065 -0.93704 D24 -3.07746 0.00000 -0.00006 -0.00058 -0.00065 -3.07811 D25 -1.02052 0.00000 -0.00004 -0.00055 -0.00059 -1.02111 D26 -3.04653 0.00000 -0.00003 -0.00056 -0.00059 -3.04712 D27 1.09557 0.00000 -0.00006 -0.00052 -0.00058 1.09499 D28 -2.97630 -0.00001 -0.00007 -0.00058 -0.00065 -2.97694 D29 1.28088 0.00000 -0.00006 -0.00059 -0.00064 1.28023 D30 -0.86020 -0.00001 -0.00009 -0.00054 -0.00063 -0.86084 D31 1.12800 0.00000 -0.00004 0.00008 0.00004 1.12804 D32 3.13605 0.00000 -0.00004 0.00007 0.00003 3.13608 D33 -1.10013 0.00000 -0.00003 0.00009 0.00005 -1.10007 D34 1.08741 0.00000 0.00007 -0.00039 -0.00033 1.08708 D35 -1.00680 0.00000 0.00007 -0.00043 -0.00036 -1.00716 D36 -3.09736 0.00000 0.00007 -0.00041 -0.00034 -3.09770 D37 -3.09410 0.00000 0.00005 -0.00033 -0.00029 -3.09438 D38 1.09487 0.00000 0.00005 -0.00037 -0.00032 1.09455 D39 -0.99568 0.00000 0.00005 -0.00034 -0.00030 -0.99598 D40 -1.04478 0.00000 0.00003 -0.00031 -0.00029 -1.04506 D41 -3.13899 0.00000 0.00003 -0.00035 -0.00032 -3.13931 D42 1.05364 0.00000 0.00003 -0.00032 -0.00030 1.05334 D43 -2.05929 0.00000 0.00013 -0.00035 -0.00022 -2.05952 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.670017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.810628 -2.289689 -1.225385 2 6 0 1.477223 -1.650781 -0.649797 3 1 0 1.607588 -2.078059 0.343223 4 1 0 2.443735 -1.631321 -1.150491 5 6 0 0.913570 -0.247741 -0.567211 6 1 0 0.711443 0.147087 -1.562187 7 6 0 -0.339604 -0.118676 0.294738 8 1 0 -0.079145 -0.385930 1.322408 9 6 0 -1.484028 -0.999544 -0.196614 10 1 0 -1.164405 -2.040182 -0.129471 11 1 0 -1.670506 -0.790559 -1.251886 12 6 0 -2.761070 -0.805119 0.609220 13 1 0 -3.128032 0.215334 0.520192 14 1 0 -2.590711 -1.008141 1.667612 15 1 0 -3.540023 -1.480924 0.258322 16 8 0 1.936581 0.672265 -0.080545 17 8 0 2.348009 0.370971 1.115761 18 8 0 -0.726600 1.237836 0.449470 19 8 0 -1.100092 1.758918 -0.827989 20 1 0 -0.445812 2.456767 -0.932113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088050 0.000000 3 H 1.772135 1.088876 0.000000 4 H 1.762412 1.088678 1.769152 0.000000 5 C 2.147869 1.514281 2.158846 2.143809 0.000000 6 H 2.461940 2.156665 3.063485 2.516559 1.089368 7 C 2.889135 2.557411 2.762805 3.481919 1.526453 8 H 3.302611 2.812779 2.582087 3.745818 2.138981 9 C 2.826356 3.065696 3.318540 4.091008 2.539887 10 H 2.272451 2.720399 2.812263 3.772045 2.778928 11 H 2.898985 3.318236 3.866255 4.200493 2.727797 12 C 4.280975 4.501489 4.558104 5.556006 3.898415 13 H 4.983495 5.104864 5.264701 6.102943 4.210871 14 H 4.645524 4.725617 4.530391 5.803077 4.225236 15 H 4.667295 5.101597 5.182825 6.149206 4.694330 16 O 3.369213 2.435488 2.802160 2.590077 1.459385 17 O 3.863109 2.821869 2.672599 3.025596 2.296261 18 O 4.196622 3.795963 4.056462 4.565410 2.435310 19 O 4.494440 4.277891 4.840006 4.914920 2.854736 20 H 4.918688 4.544196 5.138832 5.010952 3.048842 6 7 8 9 10 6 H 0.000000 7 C 2.150233 0.000000 8 H 3.038096 1.093330 0.000000 9 C 2.828365 1.525471 2.158157 0.000000 10 H 3.218016 2.133644 2.454035 1.090685 0.000000 11 H 2.578595 2.148202 3.053382 1.091809 1.754283 12 C 4.204766 2.536455 2.806613 1.522500 2.149508 13 H 4.368356 2.817397 3.209483 2.166215 3.060269 14 H 4.761342 2.782699 2.610416 2.167984 2.515743 15 H 4.903024 3.478467 3.782719 2.160049 2.471176 16 O 1.992997 2.438738 2.674174 3.809066 4.120179 17 O 3.146407 2.852559 2.550820 4.276113 4.438616 18 O 2.702678 1.419096 1.953929 2.448875 3.357417 19 O 2.533516 2.316078 3.204202 2.855722 3.863317 20 H 2.659108 2.854707 3.646675 3.683061 4.624193 11 12 13 14 15 11 H 0.000000 12 C 2.157142 0.000000 13 H 2.505287 1.088077 0.000000 14 H 3.068808 1.091069 1.761300 0.000000 15 H 2.500485 1.089316 1.765107 1.763750 0.000000 16 O 4.064845 4.972561 5.120545 5.135775 5.894425 17 O 4.806596 5.267111 5.510531 5.157271 6.231664 18 O 2.810687 2.887604 2.611013 3.162782 3.917084 19 O 2.646676 3.376196 2.883190 4.013300 4.198799 20 H 3.485292 4.286727 3.785171 4.833710 5.147494 16 17 18 19 20 16 O 0.000000 17 O 1.300461 0.000000 18 O 2.773684 3.263222 0.000000 19 O 3.310720 4.194516 1.429309 0.000000 20 H 3.096032 4.043485 1.863708 0.962247 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.794080 -2.336072 -1.165855 2 6 0 1.464326 -1.695880 -0.595965 3 1 0 1.575444 -2.103460 0.407620 4 1 0 2.437020 -1.703391 -1.084871 5 6 0 0.923431 -0.282218 -0.550802 6 1 0 0.740044 0.094072 -1.556534 7 6 0 -0.337734 -0.113591 0.292458 8 1 0 -0.094275 -0.362608 1.328840 9 6 0 -1.490803 -0.985890 -0.193944 10 1 0 -1.189592 -2.029969 -0.100312 11 1 0 -1.660945 -0.796951 -1.255736 12 6 0 -2.774050 -0.752759 0.591506 13 1 0 -3.122665 0.271449 0.475841 14 1 0 -2.619960 -0.935403 1.656085 15 1 0 -3.559972 -1.423063 0.245632 16 8 0 1.955829 0.631115 -0.071445 17 8 0 2.347610 0.349253 1.136140 18 8 0 -0.703668 1.252208 0.412954 19 8 0 -1.052836 1.751372 -0.880042 20 1 0 -0.385680 2.435837 -0.991081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507633 1.1577781 0.9402236 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3757581164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.3631660851 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 -0.000027 0.000011 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862518240 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000000261 -0.000001108 -0.000001860 2 6 -0.000000241 0.000001260 -0.000003509 3 1 0.000000641 0.000000091 0.000002240 4 1 0.000003748 0.000002347 -0.000001681 5 6 -0.000001210 -0.000000406 0.000000944 6 1 0.000001896 0.000003159 -0.000001471 7 6 -0.000005591 -0.000001400 0.000000728 8 1 0.000000698 -0.000000649 0.000002395 9 6 -0.000001716 -0.000000194 0.000001122 10 1 -0.000000446 -0.000001479 -0.000000360 11 1 -0.000000078 0.000000538 -0.000003058 12 6 0.000002139 0.000000728 -0.000000667 13 1 -0.000001214 0.000000821 -0.000000834 14 1 0.000000676 -0.000003533 0.000001733 15 1 -0.000003697 -0.000003272 -0.000003083 16 8 0.000003309 0.000005348 0.000006777 17 8 -0.000003477 0.000000061 -0.000002832 18 8 0.000002726 -0.000002133 0.000001806 19 8 -0.000003294 -0.000008092 0.000003257 20 1 0.000004870 0.000007913 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008092 RMS 0.000002819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010468 RMS 0.000002914 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.15D-08 DEPred=-1.67D-08 R= 1.88D+00 Trust test= 1.88D+00 RLast= 2.39D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00275 0.00353 0.00445 0.00673 Eigenvalues --- 0.00821 0.01318 0.03445 0.03938 0.04163 Eigenvalues --- 0.04614 0.04851 0.05122 0.05493 0.05549 Eigenvalues --- 0.05630 0.05785 0.07651 0.07866 0.08309 Eigenvalues --- 0.11806 0.15606 0.15981 0.16001 0.16010 Eigenvalues --- 0.16027 0.16081 0.16446 0.17516 0.18979 Eigenvalues --- 0.20159 0.21292 0.22638 0.26672 0.28475 Eigenvalues --- 0.29189 0.29621 0.30418 0.32533 0.33730 Eigenvalues --- 0.33939 0.33991 0.34080 0.34170 0.34209 Eigenvalues --- 0.34308 0.34368 0.34577 0.34895 0.36395 Eigenvalues --- 0.37818 0.45524 0.53877 0.55671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.54693559D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89244 0.11449 -0.00948 -0.00806 0.01061 Iteration 1 RMS(Cart)= 0.00008009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 0.00000 0.00000 0.00001 0.00001 2.05612 R2 2.05768 0.00000 0.00000 0.00001 0.00001 2.05768 R3 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R4 2.86158 0.00000 0.00000 0.00000 0.00000 2.86158 R5 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R6 2.88458 0.00000 0.00000 0.00001 0.00001 2.88458 R7 2.75784 0.00000 0.00000 0.00001 0.00002 2.75786 R8 2.06609 0.00000 0.00000 0.00001 0.00001 2.06610 R9 2.88272 0.00000 0.00000 0.00000 0.00001 2.88273 R10 2.68170 0.00000 0.00000 -0.00001 -0.00001 2.68169 R11 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R12 2.06322 0.00000 0.00000 0.00001 0.00001 2.06323 R13 2.87711 0.00000 0.00000 0.00000 0.00000 2.87711 R14 2.05617 0.00000 0.00000 0.00001 0.00001 2.05617 R15 2.06182 0.00000 0.00000 0.00001 0.00001 2.06183 R16 2.05851 0.00000 0.00000 0.00001 0.00001 2.05852 R17 2.45752 0.00000 -0.00001 -0.00001 -0.00001 2.45750 R18 2.70100 0.00000 -0.00001 0.00002 0.00001 2.70102 R19 1.81838 0.00001 0.00000 0.00002 0.00001 1.81840 A1 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A2 1.88715 0.00000 0.00000 0.00000 0.00000 1.88715 A3 1.92290 0.00000 0.00000 0.00002 0.00002 1.92292 A4 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A5 1.93735 0.00000 0.00000 -0.00002 -0.00002 1.93734 A6 1.91663 0.00000 0.00000 -0.00001 -0.00001 1.91662 A7 1.93378 0.00000 0.00000 0.00000 0.00000 1.93378 A8 1.99843 0.00001 0.00002 0.00001 0.00003 1.99846 A9 1.91916 0.00000 0.00000 0.00000 0.00000 1.91915 A10 1.91004 0.00000 0.00001 0.00000 0.00001 1.91005 A11 1.77845 0.00000 -0.00001 0.00000 -0.00001 1.77843 A12 1.91122 -0.00001 -0.00002 -0.00001 -0.00003 1.91119 A13 1.89075 0.00000 0.00000 -0.00001 0.00000 1.89074 A14 1.96622 0.00001 0.00002 0.00003 0.00005 1.96627 A15 1.94580 -0.00001 -0.00002 -0.00004 -0.00006 1.94574 A16 1.91806 0.00000 -0.00001 0.00002 0.00001 1.91807 A17 1.76821 0.00000 -0.00001 0.00001 0.00001 1.76822 A18 1.96330 0.00000 0.00001 -0.00001 0.00000 1.96330 A19 1.88732 0.00000 -0.00001 0.00002 0.00001 1.88734 A20 1.90596 0.00000 0.00001 -0.00001 0.00000 1.90596 A21 1.96605 0.00000 0.00001 -0.00002 -0.00001 1.96604 A22 1.86730 0.00000 0.00000 0.00001 0.00000 1.86730 A23 1.91247 0.00000 0.00000 0.00000 -0.00001 1.91246 A24 1.92183 0.00000 0.00000 0.00000 0.00000 1.92183 A25 1.93836 0.00000 0.00000 0.00000 0.00000 1.93836 A26 1.93767 0.00000 0.00000 -0.00001 -0.00001 1.93767 A27 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A28 1.88236 0.00000 0.00000 0.00001 0.00001 1.88236 A29 1.89053 0.00000 0.00000 0.00000 0.00000 1.89052 A30 1.88461 0.00000 0.00000 0.00000 0.00000 1.88461 A31 1.96328 0.00000 -0.00001 0.00001 0.00000 1.96328 A32 1.89895 -0.00001 -0.00001 -0.00001 -0.00002 1.89893 A33 1.75527 0.00001 0.00001 0.00001 0.00002 1.75529 D1 -0.95552 0.00000 0.00000 -0.00006 -0.00006 -0.95558 D2 1.21487 0.00000 0.00002 -0.00005 -0.00003 1.21484 D3 -2.90808 0.00000 0.00001 -0.00006 -0.00005 -2.90813 D4 -3.06424 0.00000 0.00000 -0.00006 -0.00006 -3.06430 D5 -0.89386 0.00000 0.00002 -0.00006 -0.00003 -0.89389 D6 1.26638 0.00000 0.00001 -0.00006 -0.00005 1.26633 D7 1.12127 0.00000 0.00000 -0.00005 -0.00005 1.12122 D8 -2.99153 0.00000 0.00002 -0.00004 -0.00002 -2.99155 D9 -0.83129 0.00000 0.00001 -0.00005 -0.00004 -0.83133 D10 1.09671 0.00000 0.00008 -0.00005 0.00003 1.09674 D11 -1.02892 0.00000 0.00007 -0.00009 -0.00001 -1.02893 D12 3.02773 0.00000 0.00006 -0.00006 0.00000 3.02773 D13 -3.00354 0.00000 0.00010 -0.00005 0.00005 -3.00349 D14 1.15402 0.00000 0.00009 -0.00008 0.00001 1.15403 D15 -1.07252 0.00000 0.00009 -0.00006 0.00003 -1.07250 D16 -1.06777 0.00000 0.00008 -0.00006 0.00003 -1.06774 D17 3.08979 0.00000 0.00008 -0.00009 -0.00001 3.08978 D18 0.86325 0.00000 0.00007 -0.00007 0.00001 0.86325 D19 -1.07544 0.00000 -0.00004 0.00000 -0.00004 -1.07549 D20 -3.12712 0.00000 -0.00004 0.00000 -0.00004 -3.12716 D21 1.13477 0.00000 -0.00003 0.00001 -0.00003 1.13474 D22 1.08897 0.00000 0.00008 -0.00004 0.00004 1.08901 D23 -0.93704 0.00000 0.00008 -0.00006 0.00003 -0.93701 D24 -3.07811 0.00000 0.00007 -0.00004 0.00003 -3.07808 D25 -1.02111 0.00000 0.00007 -0.00006 0.00000 -1.02111 D26 -3.04712 0.00000 0.00007 -0.00008 -0.00001 -3.04713 D27 1.09499 0.00000 0.00006 -0.00007 0.00000 1.09499 D28 -2.97694 0.00000 0.00007 -0.00008 -0.00001 -2.97695 D29 1.28023 0.00000 0.00008 -0.00010 -0.00002 1.28021 D30 -0.86084 0.00000 0.00007 -0.00008 -0.00002 -0.86085 D31 1.12804 0.00000 0.00003 -0.00003 0.00000 1.12805 D32 3.13608 0.00000 0.00002 -0.00004 -0.00002 3.13606 D33 -1.10007 0.00000 0.00002 -0.00002 -0.00001 -1.10008 D34 1.08708 0.00000 0.00004 -0.00014 -0.00011 1.08698 D35 -1.00716 0.00000 0.00004 -0.00015 -0.00011 -1.00728 D36 -3.09770 0.00000 0.00004 -0.00015 -0.00011 -3.09781 D37 -3.09438 0.00000 0.00003 -0.00013 -0.00010 -3.09449 D38 1.09455 0.00000 0.00003 -0.00014 -0.00011 1.09445 D39 -0.99598 0.00000 0.00003 -0.00013 -0.00011 -0.99608 D40 -1.04506 0.00000 0.00002 -0.00012 -0.00010 -1.04516 D41 -3.13931 0.00000 0.00002 -0.00013 -0.00011 -3.13942 D42 1.05334 0.00000 0.00002 -0.00013 -0.00010 1.05324 D43 -2.05952 0.00000 -0.00013 0.00010 -0.00002 -2.05954 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.826081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5143 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5265 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4594 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5255 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4191 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5225 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0881 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3005 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4293 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9878 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1257 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1741 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6718 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0022 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8146 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7974 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.5019 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.9596 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4373 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.8974 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.5047 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3318 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6559 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.4862 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.8966 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.3112 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.4891 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.1356 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2035 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.6462 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9885 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5762 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1126 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0598 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0205 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.492 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.851 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3193 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9804 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.4876 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.8021 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.5697 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.7472 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 69.6067 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -166.6208 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.568 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.2141 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 72.5584 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.2442 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -171.4019 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -47.6294 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.8368 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -58.9525 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 173.4759 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -172.0901 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.1205 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -61.451 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.1786 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.0321 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 49.4605 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.6184 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -179.171 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.0175 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 62.3935 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -53.6882 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.3626 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -58.5054 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -174.5871 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 62.7385 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -170.5664 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 73.3519 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -49.3224 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 64.6322 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 179.6841 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -63.0294 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.2852 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -57.7062 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -177.485 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.2952 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.7133 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.0654 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.8778 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.8692 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.352 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -118.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.810628 -2.289689 -1.225385 2 6 0 1.477223 -1.650781 -0.649797 3 1 0 1.607588 -2.078059 0.343223 4 1 0 2.443735 -1.631321 -1.150491 5 6 0 0.913570 -0.247741 -0.567211 6 1 0 0.711443 0.147087 -1.562187 7 6 0 -0.339604 -0.118676 0.294738 8 1 0 -0.079145 -0.385930 1.322408 9 6 0 -1.484028 -0.999544 -0.196614 10 1 0 -1.164405 -2.040182 -0.129471 11 1 0 -1.670506 -0.790559 -1.251886 12 6 0 -2.761070 -0.805119 0.609220 13 1 0 -3.128032 0.215334 0.520192 14 1 0 -2.590711 -1.008141 1.667612 15 1 0 -3.540023 -1.480924 0.258322 16 8 0 1.936581 0.672265 -0.080545 17 8 0 2.348009 0.370971 1.115761 18 8 0 -0.726600 1.237836 0.449470 19 8 0 -1.100092 1.758918 -0.827989 20 1 0 -0.445812 2.456767 -0.932113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088050 0.000000 3 H 1.772135 1.088876 0.000000 4 H 1.762412 1.088678 1.769152 0.000000 5 C 2.147869 1.514281 2.158846 2.143809 0.000000 6 H 2.461940 2.156665 3.063485 2.516559 1.089368 7 C 2.889135 2.557411 2.762805 3.481919 1.526453 8 H 3.302611 2.812779 2.582087 3.745818 2.138981 9 C 2.826356 3.065696 3.318540 4.091008 2.539887 10 H 2.272451 2.720399 2.812263 3.772045 2.778928 11 H 2.898985 3.318236 3.866255 4.200493 2.727797 12 C 4.280975 4.501489 4.558104 5.556006 3.898415 13 H 4.983495 5.104864 5.264701 6.102943 4.210871 14 H 4.645524 4.725617 4.530391 5.803077 4.225236 15 H 4.667295 5.101597 5.182825 6.149206 4.694330 16 O 3.369213 2.435488 2.802160 2.590077 1.459385 17 O 3.863109 2.821869 2.672599 3.025596 2.296261 18 O 4.196622 3.795963 4.056462 4.565410 2.435310 19 O 4.494440 4.277891 4.840006 4.914920 2.854736 20 H 4.918688 4.544196 5.138832 5.010952 3.048842 6 7 8 9 10 6 H 0.000000 7 C 2.150233 0.000000 8 H 3.038096 1.093330 0.000000 9 C 2.828365 1.525471 2.158157 0.000000 10 H 3.218016 2.133644 2.454035 1.090685 0.000000 11 H 2.578595 2.148202 3.053382 1.091809 1.754283 12 C 4.204766 2.536455 2.806613 1.522500 2.149508 13 H 4.368356 2.817397 3.209483 2.166215 3.060269 14 H 4.761342 2.782699 2.610416 2.167984 2.515743 15 H 4.903024 3.478467 3.782719 2.160049 2.471176 16 O 1.992997 2.438738 2.674174 3.809066 4.120179 17 O 3.146407 2.852559 2.550820 4.276113 4.438616 18 O 2.702678 1.419096 1.953929 2.448875 3.357417 19 O 2.533516 2.316078 3.204202 2.855722 3.863317 20 H 2.659108 2.854707 3.646675 3.683061 4.624193 11 12 13 14 15 11 H 0.000000 12 C 2.157142 0.000000 13 H 2.505287 1.088077 0.000000 14 H 3.068808 1.091069 1.761300 0.000000 15 H 2.500485 1.089316 1.765107 1.763750 0.000000 16 O 4.064845 4.972561 5.120545 5.135775 5.894425 17 O 4.806596 5.267111 5.510531 5.157271 6.231664 18 O 2.810687 2.887604 2.611013 3.162782 3.917084 19 O 2.646676 3.376196 2.883190 4.013300 4.198799 20 H 3.485292 4.286727 3.785171 4.833710 5.147494 16 17 18 19 20 16 O 0.000000 17 O 1.300461 0.000000 18 O 2.773684 3.263222 0.000000 19 O 3.310720 4.194516 1.429309 0.000000 20 H 3.096032 4.043485 1.863708 0.962247 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.794080 -2.336072 -1.165855 2 6 0 1.464326 -1.695880 -0.595965 3 1 0 1.575444 -2.103460 0.407620 4 1 0 2.437020 -1.703391 -1.084871 5 6 0 0.923431 -0.282218 -0.550802 6 1 0 0.740044 0.094072 -1.556534 7 6 0 -0.337734 -0.113591 0.292458 8 1 0 -0.094275 -0.362608 1.328840 9 6 0 -1.490803 -0.985890 -0.193944 10 1 0 -1.189592 -2.029969 -0.100312 11 1 0 -1.660945 -0.796951 -1.255736 12 6 0 -2.774050 -0.752759 0.591506 13 1 0 -3.122665 0.271449 0.475841 14 1 0 -2.619960 -0.935403 1.656085 15 1 0 -3.559972 -1.423063 0.245632 16 8 0 1.955829 0.631115 -0.071445 17 8 0 2.347610 0.349253 1.136140 18 8 0 -0.703668 1.252208 0.412954 19 8 0 -1.052836 1.751372 -0.880042 20 1 0 -0.385680 2.435837 -0.991081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507633 1.1577781 0.9402236 ********************************************************************** 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37426 -19.32343 -19.31993 -19.31725 -10.36093 Alpha occ. eigenvalues -- -10.35421 -10.29627 -10.29423 -10.27595 -1.30995 Alpha occ. eigenvalues -- -1.24353 -1.03369 -0.98790 -0.89729 -0.85831 Alpha occ. eigenvalues -- -0.78957 -0.72249 -0.69369 -0.62800 -0.61893 Alpha occ. eigenvalues -- -0.61674 -0.59519 -0.57755 -0.54846 -0.52860 Alpha occ. eigenvalues -- -0.52522 -0.50040 -0.49216 -0.47397 -0.46301 Alpha occ. eigenvalues -- -0.45211 -0.44082 -0.42942 -0.40093 -0.37085 Alpha occ. eigenvalues -- -0.36848 -0.35419 Alpha virt. eigenvalues -- 0.02740 0.03384 0.03656 0.04228 0.05232 Alpha virt. eigenvalues -- 0.05686 0.05835 0.06166 0.06910 0.07949 Alpha virt. eigenvalues -- 0.08220 0.09200 0.09988 0.10797 0.11415 Alpha virt. eigenvalues -- 0.11570 0.11933 0.12329 0.12731 0.12881 Alpha virt. eigenvalues -- 0.13501 0.13923 0.14717 0.15064 0.15403 Alpha virt. eigenvalues -- 0.15536 0.16105 0.16347 0.16922 0.17575 Alpha virt. eigenvalues -- 0.17692 0.19027 0.19760 0.19829 0.20353 Alpha virt. eigenvalues -- 0.21229 0.21858 0.22671 0.22957 0.23257 Alpha virt. eigenvalues -- 0.23622 0.24028 0.24642 0.24836 0.25784 Alpha virt. eigenvalues -- 0.26057 0.26352 0.27590 0.27849 0.28456 Alpha virt. eigenvalues -- 0.28553 0.29208 0.29512 0.29792 0.30113 Alpha virt. eigenvalues -- 0.31305 0.31553 0.32380 0.32669 0.32892 Alpha virt. eigenvalues -- 0.33729 0.33786 0.34254 0.35061 0.35123 Alpha virt. eigenvalues -- 0.36144 0.36861 0.37232 0.37515 0.37998 Alpha virt. eigenvalues -- 0.38731 0.38795 0.39057 0.39587 0.40116 Alpha virt. eigenvalues -- 0.40887 0.41067 0.41590 0.42273 0.42572 Alpha virt. eigenvalues -- 0.42901 0.43417 0.43746 0.44604 0.44908 Alpha virt. eigenvalues -- 0.44994 0.45377 0.45820 0.46535 0.47334 Alpha virt. eigenvalues -- 0.47673 0.48286 0.48585 0.49499 0.49753 Alpha virt. eigenvalues -- 0.50630 0.50812 0.51343 0.52617 0.53002 Alpha virt. eigenvalues -- 0.53477 0.54571 0.54843 0.55180 0.55954 Alpha virt. eigenvalues -- 0.56519 0.56778 0.57158 0.57796 0.58314 Alpha virt. eigenvalues -- 0.58842 0.59329 0.60382 0.61169 0.61508 Alpha virt. eigenvalues -- 0.62275 0.62339 0.62943 0.64767 0.64987 Alpha virt. eigenvalues -- 0.65641 0.66601 0.68606 0.68754 0.69221 Alpha virt. eigenvalues -- 0.70285 0.71252 0.71850 0.73042 0.73776 Alpha virt. eigenvalues -- 0.74095 0.74817 0.75190 0.76438 0.76988 Alpha virt. eigenvalues -- 0.77844 0.78326 0.79019 0.79684 0.80304 Alpha virt. eigenvalues -- 0.80836 0.81329 0.82069 0.82345 0.83775 Alpha virt. eigenvalues -- 0.84157 0.85441 0.85457 0.85653 0.86146 Alpha virt. eigenvalues -- 0.86365 0.86714 0.87647 0.88566 0.88780 Alpha virt. eigenvalues -- 0.89585 0.90261 0.91002 0.91125 0.91844 Alpha virt. eigenvalues -- 0.92645 0.92925 0.94352 0.94686 0.94895 Alpha virt. eigenvalues -- 0.95386 0.95926 0.96930 0.97417 0.98069 Alpha virt. eigenvalues -- 0.98208 0.99007 1.00269 1.01190 1.02328 Alpha virt. eigenvalues -- 1.02602 1.03288 1.03882 1.04038 1.05002 Alpha virt. eigenvalues -- 1.05465 1.06282 1.06676 1.06738 1.08200 Alpha virt. eigenvalues -- 1.08775 1.09256 1.09625 1.10525 1.11395 Alpha virt. eigenvalues -- 1.11973 1.12511 1.13973 1.14653 1.15290 Alpha virt. eigenvalues -- 1.15506 1.16158 1.16983 1.17813 1.18711 Alpha virt. eigenvalues -- 1.19087 1.19531 1.20054 1.21274 1.21974 Alpha virt. eigenvalues -- 1.22927 1.24119 1.24794 1.25284 1.26454 Alpha virt. eigenvalues -- 1.27047 1.27840 1.28250 1.29470 1.30371 Alpha virt. eigenvalues -- 1.31451 1.32193 1.33249 1.33530 1.34152 Alpha virt. eigenvalues -- 1.34875 1.35611 1.36258 1.37137 1.38547 Alpha virt. eigenvalues -- 1.38934 1.40131 1.41338 1.41897 1.43352 Alpha virt. eigenvalues -- 1.43558 1.43891 1.44993 1.45854 1.47328 Alpha virt. eigenvalues -- 1.47701 1.48633 1.49285 1.49666 1.51123 Alpha virt. eigenvalues -- 1.51959 1.53170 1.53596 1.54469 1.55003 Alpha virt. eigenvalues -- 1.55407 1.56205 1.57182 1.57974 1.58511 Alpha virt. eigenvalues -- 1.58957 1.59768 1.60936 1.61502 1.62384 Alpha virt. eigenvalues -- 1.63002 1.64386 1.64734 1.65836 1.66727 Alpha virt. eigenvalues -- 1.67094 1.67600 1.68007 1.68675 1.69249 Alpha virt. eigenvalues -- 1.70594 1.71226 1.72091 1.72327 1.73233 Alpha virt. eigenvalues -- 1.74262 1.75887 1.76249 1.76592 1.78045 Alpha virt. eigenvalues -- 1.78727 1.79379 1.79601 1.80732 1.81599 Alpha virt. eigenvalues -- 1.83293 1.83785 1.84527 1.85680 1.85873 Alpha virt. eigenvalues -- 1.86464 1.87676 1.88790 1.89074 1.90591 Alpha virt. eigenvalues -- 1.91778 1.92070 1.92488 1.93099 1.94350 Alpha virt. eigenvalues -- 1.95283 1.96802 1.97494 1.98115 1.99560 Alpha virt. eigenvalues -- 2.00336 2.01752 2.02215 2.04447 2.05040 Alpha virt. eigenvalues -- 2.05216 2.07863 2.08781 2.09353 2.10962 Alpha virt. eigenvalues -- 2.12222 2.12988 2.13101 2.13794 2.15406 Alpha virt. eigenvalues -- 2.15940 2.16802 2.17192 2.19396 2.20579 Alpha virt. eigenvalues -- 2.21329 2.21872 2.23055 2.23949 2.24501 Alpha virt. eigenvalues -- 2.25424 2.26672 2.27208 2.28257 2.29622 Alpha virt. eigenvalues -- 2.31501 2.32400 2.32530 2.33320 2.35170 Alpha virt. eigenvalues -- 2.37232 2.37846 2.39237 2.40827 2.42636 Alpha virt. eigenvalues -- 2.44571 2.45310 2.46430 2.49102 2.49635 Alpha virt. eigenvalues -- 2.51092 2.52367 2.54292 2.56868 2.58054 Alpha virt. eigenvalues -- 2.59843 2.59987 2.63376 2.64070 2.65314 Alpha virt. eigenvalues -- 2.69375 2.70479 2.70988 2.73799 2.75387 Alpha virt. eigenvalues -- 2.75524 2.76811 2.77968 2.81074 2.82859 Alpha virt. eigenvalues -- 2.84540 2.86517 2.89124 2.90978 2.91475 Alpha virt. eigenvalues -- 2.94365 2.95472 2.98001 2.99618 3.01722 Alpha virt. eigenvalues -- 3.02389 3.04257 3.06185 3.07959 3.10975 Alpha virt. eigenvalues -- 3.12119 3.15619 3.17960 3.19320 3.20811 Alpha virt. eigenvalues -- 3.22185 3.23229 3.23441 3.25964 3.26956 Alpha virt. eigenvalues -- 3.29779 3.31978 3.32406 3.34318 3.35209 Alpha virt. eigenvalues -- 3.37050 3.37686 3.41655 3.42849 3.44354 Alpha virt. eigenvalues -- 3.45834 3.46045 3.46358 3.48013 3.49487 Alpha virt. eigenvalues -- 3.50112 3.51305 3.52227 3.53085 3.55078 Alpha virt. eigenvalues -- 3.55316 3.57059 3.60123 3.61473 3.63404 Alpha virt. eigenvalues -- 3.65023 3.66656 3.67700 3.68349 3.68752 Alpha virt. eigenvalues -- 3.70197 3.72127 3.72493 3.73202 3.73634 Alpha virt. eigenvalues -- 3.76093 3.76697 3.77865 3.78337 3.79709 Alpha virt. eigenvalues -- 3.80444 3.82515 3.85052 3.85579 3.86983 Alpha virt. eigenvalues -- 3.88482 3.89771 3.91137 3.92913 3.93841 Alpha virt. eigenvalues -- 3.95053 3.97002 3.98435 3.99958 4.00534 Alpha virt. eigenvalues -- 4.02498 4.02859 4.05162 4.05557 4.06761 Alpha virt. eigenvalues -- 4.07632 4.08542 4.10981 4.12334 4.13711 Alpha virt. eigenvalues -- 4.14500 4.15071 4.16391 4.17392 4.19758 Alpha virt. eigenvalues -- 4.20465 4.21438 4.24316 4.25497 4.27720 Alpha virt. eigenvalues -- 4.31303 4.31411 4.33296 4.35099 4.36259 Alpha virt. eigenvalues -- 4.38122 4.38624 4.40494 4.41255 4.44011 Alpha virt. eigenvalues -- 4.44668 4.46278 4.46770 4.49948 4.51579 Alpha virt. eigenvalues -- 4.52920 4.53960 4.55701 4.55964 4.57671 Alpha virt. eigenvalues -- 4.59082 4.60451 4.61055 4.62536 4.64952 Alpha virt. eigenvalues -- 4.65816 4.66526 4.67385 4.69293 4.71852 Alpha virt. eigenvalues -- 4.72303 4.74871 4.77081 4.79184 4.82992 Alpha virt. eigenvalues -- 4.83576 4.84012 4.87510 4.89263 4.89745 Alpha virt. eigenvalues -- 4.91596 4.94211 4.95125 4.96296 4.98889 Alpha virt. eigenvalues -- 4.99810 5.00542 5.01357 5.04671 5.06929 Alpha virt. eigenvalues -- 5.07425 5.08691 5.09800 5.11035 5.12224 Alpha virt. eigenvalues -- 5.13743 5.16024 5.17960 5.18779 5.20426 Alpha virt. eigenvalues -- 5.21063 5.23655 5.25499 5.26568 5.27555 Alpha virt. eigenvalues -- 5.29705 5.32426 5.33085 5.35033 5.38061 Alpha virt. eigenvalues -- 5.43209 5.44811 5.45994 5.46773 5.47979 Alpha virt. eigenvalues -- 5.53777 5.53988 5.54612 5.57074 5.60204 Alpha virt. eigenvalues -- 5.61875 5.62636 5.67991 5.71359 5.72805 Alpha virt. eigenvalues -- 5.77029 5.77832 5.82400 5.84340 5.90464 Alpha virt. eigenvalues -- 5.91942 5.93024 5.95315 5.97280 5.99197 Alpha virt. eigenvalues -- 6.00067 6.03782 6.06203 6.06894 6.12210 Alpha virt. eigenvalues -- 6.20072 6.22201 6.23957 6.27142 6.27583 Alpha virt. eigenvalues -- 6.30395 6.32681 6.34228 6.40932 6.44490 Alpha virt. eigenvalues -- 6.47227 6.48932 6.51793 6.53463 6.54939 Alpha virt. eigenvalues -- 6.56677 6.57922 6.61584 6.63537 6.65859 Alpha virt. eigenvalues -- 6.68284 6.71041 6.72087 6.73132 6.78395 Alpha virt. eigenvalues -- 6.80117 6.82334 6.83760 6.87604 6.91025 Alpha virt. eigenvalues -- 6.92843 6.97386 6.99727 7.01821 7.03136 Alpha virt. eigenvalues -- 7.03486 7.11496 7.13945 7.14055 7.19113 Alpha virt. eigenvalues -- 7.20084 7.25172 7.27393 7.28793 7.37072 Alpha virt. eigenvalues -- 7.45162 7.45649 7.58107 7.61951 7.76355 Alpha virt. eigenvalues -- 7.80438 7.89888 7.97145 8.21461 8.30267 Alpha virt. eigenvalues -- 8.38301 13.50338 15.35400 15.52509 15.73621 Alpha virt. eigenvalues -- 17.43836 17.53913 17.83127 18.15232 19.38105 Beta occ. eigenvalues -- -19.36543 -19.31994 -19.31723 -19.30656 -10.36128 Beta occ. eigenvalues -- -10.35397 -10.29607 -10.29425 -10.27593 -1.28186 Beta occ. eigenvalues -- -1.24322 -1.03239 -0.96150 -0.89142 -0.85027 Beta occ. eigenvalues -- -0.78816 -0.71704 -0.69017 -0.62249 -0.61589 Beta occ. eigenvalues -- -0.60387 -0.57838 -0.56215 -0.52908 -0.52655 Beta occ. eigenvalues -- -0.51450 -0.49812 -0.48170 -0.47068 -0.45408 Beta occ. eigenvalues -- -0.44792 -0.43470 -0.42741 -0.40045 -0.35955 Beta occ. eigenvalues -- -0.34863 Beta virt. eigenvalues -- -0.03271 0.02745 0.03384 0.03678 0.04247 Beta virt. eigenvalues -- 0.05241 0.05700 0.05863 0.06207 0.06963 Beta virt. eigenvalues -- 0.07969 0.08231 0.09212 0.10010 0.10838 Beta virt. eigenvalues -- 0.11480 0.11592 0.11992 0.12411 0.12742 Beta virt. eigenvalues -- 0.12904 0.13512 0.14084 0.14776 0.15086 Beta virt. eigenvalues -- 0.15414 0.15586 0.16212 0.16385 0.17017 Beta virt. eigenvalues -- 0.17609 0.17859 0.19243 0.19844 0.19865 Beta virt. eigenvalues -- 0.20386 0.21326 0.21969 0.22713 0.23019 Beta virt. eigenvalues -- 0.23428 0.23725 0.24456 0.24744 0.24861 Beta virt. eigenvalues -- 0.25850 0.26130 0.26458 0.27821 0.27920 Beta virt. eigenvalues -- 0.28571 0.28830 0.29289 0.29745 0.29923 Beta virt. eigenvalues -- 0.30218 0.31406 0.31610 0.32450 0.32693 Beta virt. eigenvalues -- 0.32900 0.33779 0.33817 0.34290 0.35085 Beta virt. eigenvalues -- 0.35175 0.36173 0.36899 0.37281 0.37545 Beta virt. eigenvalues -- 0.38032 0.38757 0.38845 0.39085 0.39621 Beta virt. eigenvalues -- 0.40145 0.40919 0.41102 0.41613 0.42356 Beta virt. eigenvalues -- 0.42630 0.42946 0.43424 0.43812 0.44609 Beta virt. eigenvalues -- 0.44926 0.45011 0.45389 0.45868 0.46568 Beta virt. eigenvalues -- 0.47352 0.47690 0.48300 0.48606 0.49540 Beta virt. eigenvalues -- 0.49786 0.50650 0.50833 0.51352 0.52625 Beta virt. eigenvalues -- 0.53015 0.53493 0.54617 0.54875 0.55217 Beta virt. eigenvalues -- 0.55965 0.56546 0.56865 0.57193 0.57824 Beta virt. eigenvalues -- 0.58360 0.58911 0.59366 0.60412 0.61228 Beta virt. eigenvalues -- 0.61568 0.62305 0.62370 0.62971 0.64808 Beta virt. eigenvalues -- 0.65083 0.65710 0.66774 0.68644 0.68790 Beta virt. eigenvalues -- 0.69288 0.70366 0.71265 0.71865 0.73058 Beta virt. eigenvalues -- 0.73816 0.74272 0.74928 0.75240 0.76457 Beta virt. eigenvalues -- 0.77127 0.77911 0.78380 0.79080 0.79744 Beta virt. eigenvalues -- 0.80349 0.81001 0.81384 0.82166 0.82686 Beta virt. eigenvalues -- 0.83815 0.84216 0.85491 0.85508 0.85807 Beta virt. eigenvalues -- 0.86188 0.86427 0.86811 0.87704 0.88644 Beta virt. eigenvalues -- 0.88918 0.89724 0.90302 0.91055 0.91209 Beta virt. eigenvalues -- 0.91890 0.92909 0.92930 0.94470 0.94783 Beta virt. eigenvalues -- 0.94972 0.95434 0.96017 0.96982 0.97581 Beta virt. eigenvalues -- 0.98192 0.98244 0.99069 1.00318 1.01240 Beta virt. eigenvalues -- 1.02407 1.02644 1.03377 1.03949 1.04112 Beta virt. eigenvalues -- 1.05038 1.05611 1.06283 1.06707 1.06786 Beta virt. eigenvalues -- 1.08273 1.08791 1.09310 1.09649 1.10625 Beta virt. eigenvalues -- 1.11479 1.12009 1.12516 1.14016 1.14684 Beta virt. eigenvalues -- 1.15324 1.15540 1.16231 1.16999 1.17835 Beta virt. eigenvalues -- 1.18790 1.19092 1.19674 1.20188 1.21307 Beta virt. eigenvalues -- 1.21996 1.22945 1.24265 1.24872 1.25309 Beta virt. eigenvalues -- 1.26494 1.27086 1.27902 1.28300 1.29546 Beta virt. eigenvalues -- 1.30394 1.31558 1.32287 1.33262 1.33556 Beta virt. eigenvalues -- 1.34174 1.34994 1.35681 1.36283 1.37252 Beta virt. eigenvalues -- 1.38603 1.39019 1.40184 1.41420 1.41969 Beta virt. eigenvalues -- 1.43448 1.43801 1.44104 1.45029 1.45963 Beta virt. eigenvalues -- 1.47359 1.47757 1.48699 1.49439 1.49821 Beta virt. eigenvalues -- 1.51163 1.52023 1.53226 1.53659 1.54593 Beta virt. eigenvalues -- 1.55113 1.55460 1.56243 1.57239 1.57988 Beta virt. eigenvalues -- 1.58535 1.59016 1.59860 1.61118 1.61555 Beta virt. eigenvalues -- 1.62457 1.63063 1.64420 1.64747 1.65863 Beta virt. eigenvalues -- 1.66767 1.67212 1.67671 1.68046 1.68697 Beta virt. eigenvalues -- 1.69325 1.70681 1.71266 1.72140 1.72380 Beta virt. eigenvalues -- 1.73295 1.74330 1.75944 1.76360 1.76732 Beta virt. eigenvalues -- 1.78097 1.78793 1.79523 1.79689 1.80830 Beta virt. eigenvalues -- 1.81631 1.83410 1.83921 1.84634 1.85828 Beta virt. eigenvalues -- 1.85978 1.86516 1.87784 1.88968 1.89375 Beta virt. eigenvalues -- 1.90696 1.91846 1.92100 1.92617 1.93198 Beta virt. eigenvalues -- 1.94405 1.95507 1.96947 1.97607 1.98298 Beta virt. eigenvalues -- 1.99767 2.00407 2.01905 2.02546 2.04611 Beta virt. eigenvalues -- 2.05220 2.05454 2.08084 2.08837 2.09820 Beta virt. eigenvalues -- 2.11151 2.12409 2.13197 2.13454 2.13889 Beta virt. eigenvalues -- 2.15853 2.16167 2.16973 2.18078 2.19565 Beta virt. eigenvalues -- 2.20745 2.21600 2.22046 2.23406 2.24091 Beta virt. eigenvalues -- 2.24962 2.25921 2.27062 2.27726 2.28606 Beta virt. eigenvalues -- 2.30027 2.31710 2.32665 2.32943 2.33788 Beta virt. eigenvalues -- 2.35333 2.37564 2.38102 2.39497 2.41036 Beta virt. eigenvalues -- 2.42886 2.44818 2.45508 2.46591 2.49304 Beta virt. eigenvalues -- 2.49787 2.51494 2.52546 2.54407 2.57040 Beta virt. eigenvalues -- 2.58487 2.60122 2.60507 2.63582 2.64345 Beta virt. eigenvalues -- 2.65584 2.69526 2.70689 2.71197 2.74018 Beta virt. eigenvalues -- 2.75733 2.75793 2.77078 2.78221 2.81226 Beta virt. eigenvalues -- 2.83065 2.84708 2.86688 2.89277 2.91215 Beta virt. eigenvalues -- 2.91687 2.94638 2.95854 2.98174 2.99970 Beta virt. eigenvalues -- 3.02001 3.02651 3.04396 3.06287 3.08152 Beta virt. eigenvalues -- 3.11239 3.12514 3.15858 3.18001 3.19493 Beta virt. eigenvalues -- 3.20948 3.22478 3.23409 3.23882 3.26103 Beta virt. eigenvalues -- 3.26993 3.29947 3.32192 3.32705 3.34461 Beta virt. eigenvalues -- 3.35560 3.37180 3.38203 3.41728 3.42931 Beta virt. eigenvalues -- 3.44446 3.45881 3.46213 3.46437 3.48109 Beta virt. eigenvalues -- 3.49612 3.50201 3.51386 3.52545 3.53236 Beta virt. eigenvalues -- 3.55162 3.55386 3.57295 3.60263 3.61553 Beta virt. eigenvalues -- 3.63447 3.65111 3.66712 3.67816 3.68379 Beta virt. eigenvalues -- 3.68824 3.70232 3.72149 3.72532 3.73260 Beta virt. eigenvalues -- 3.73702 3.76120 3.76725 3.77896 3.78386 Beta virt. eigenvalues -- 3.79777 3.80519 3.82545 3.85095 3.85598 Beta virt. eigenvalues -- 3.87010 3.88539 3.89834 3.91186 3.92949 Beta virt. eigenvalues -- 3.93917 3.95157 3.97037 3.98515 4.00013 Beta virt. eigenvalues -- 4.00568 4.02571 4.02912 4.05260 4.05603 Beta virt. eigenvalues -- 4.06808 4.07688 4.08617 4.11060 4.12568 Beta virt. eigenvalues -- 4.13870 4.14666 4.15121 4.16441 4.17476 Beta virt. eigenvalues -- 4.19857 4.20507 4.21684 4.24359 4.25627 Beta virt. eigenvalues -- 4.27766 4.31380 4.31558 4.33450 4.35666 Beta virt. eigenvalues -- 4.36310 4.38275 4.38830 4.40553 4.41467 Beta virt. eigenvalues -- 4.44083 4.44824 4.46372 4.46881 4.50127 Beta virt. eigenvalues -- 4.51893 4.52974 4.54741 4.55982 4.56306 Beta virt. eigenvalues -- 4.57825 4.59475 4.60828 4.61610 4.62716 Beta virt. eigenvalues -- 4.65243 4.65991 4.66650 4.67540 4.69443 Beta virt. eigenvalues -- 4.72115 4.73067 4.75079 4.77176 4.79717 Beta virt. eigenvalues -- 4.83219 4.83792 4.84208 4.87623 4.89430 Beta virt. eigenvalues -- 4.90705 4.91699 4.94273 4.95201 4.96411 Beta virt. eigenvalues -- 4.98965 4.99899 5.00625 5.01418 5.04717 Beta virt. eigenvalues -- 5.06970 5.07578 5.08745 5.09878 5.11050 Beta virt. eigenvalues -- 5.12542 5.13841 5.16052 5.18081 5.18810 Beta virt. eigenvalues -- 5.20493 5.21093 5.23684 5.25567 5.26630 Beta virt. eigenvalues -- 5.27591 5.29762 5.32459 5.33199 5.35066 Beta virt. eigenvalues -- 5.38100 5.43239 5.44846 5.46037 5.46849 Beta virt. eigenvalues -- 5.48011 5.53819 5.54017 5.54712 5.57178 Beta virt. eigenvalues -- 5.60278 5.61959 5.62781 5.68346 5.71613 Beta virt. eigenvalues -- 5.72942 5.77093 5.77846 5.82514 5.84662 Beta virt. eigenvalues -- 5.90660 5.92185 5.94292 5.95434 5.97886 Beta virt. eigenvalues -- 5.99896 6.00810 6.04161 6.06984 6.07236 Beta virt. eigenvalues -- 6.12296 6.20868 6.22695 6.24430 6.28962 Beta virt. eigenvalues -- 6.30578 6.31777 6.33760 6.35160 6.41287 Beta virt. eigenvalues -- 6.44973 6.48050 6.50033 6.52361 6.54334 Beta virt. eigenvalues -- 6.55949 6.57937 6.58115 6.62519 6.65076 Beta virt. eigenvalues -- 6.67416 6.68595 6.71463 6.73382 6.73972 Beta virt. eigenvalues -- 6.79189 6.83374 6.85501 6.86782 6.88746 Beta virt. eigenvalues -- 6.91821 6.94232 6.99144 7.00488 7.02406 Beta virt. eigenvalues -- 7.03940 7.05165 7.11895 7.14158 7.17342 Beta virt. eigenvalues -- 7.20401 7.20990 7.26423 7.27721 7.31015 Beta virt. eigenvalues -- 7.37928 7.45988 7.47665 7.58945 7.62201 Beta virt. eigenvalues -- 7.76647 7.81077 7.90154 7.98445 8.21470 Beta virt. eigenvalues -- 8.31296 8.38322 13.53201 15.35507 15.53673 Beta virt. eigenvalues -- 15.73685 17.43841 17.53910 17.83159 18.15248 Beta virt. eigenvalues -- 19.38132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373506 0.320881 -0.015910 -0.017717 0.033460 0.010914 2 C 0.320881 6.446989 0.378695 0.558560 -0.491862 -0.133579 3 H -0.015910 0.378695 0.421981 -0.032594 -0.039275 0.023492 4 H -0.017717 0.558560 -0.032594 0.487379 -0.104966 -0.056206 5 C 0.033460 -0.491862 -0.039275 -0.104966 6.567896 0.427037 6 H 0.010914 -0.133579 0.023492 -0.056206 0.427037 0.669974 7 C -0.016031 0.046957 -0.048255 0.031502 -0.211550 -0.237745 8 H 0.009742 -0.068465 -0.045498 0.002489 -0.104471 -0.026816 9 C 0.011046 -0.008883 0.010539 -0.000012 0.035634 -0.022563 10 H -0.020276 -0.005009 -0.001380 0.000760 -0.047818 -0.001847 11 H 0.007014 0.000209 -0.006099 0.002672 -0.047835 -0.043974 12 C -0.001919 0.006106 0.001522 0.000012 -0.014226 0.008507 13 H -0.000545 -0.000540 -0.000022 0.000122 0.000760 0.000228 14 H -0.000524 0.002187 0.000915 -0.000088 0.004346 0.001012 15 H -0.000156 0.000209 0.000315 -0.000033 0.000186 0.000301 16 O -0.004703 0.059539 0.008957 -0.003117 -0.342215 0.005128 17 O -0.000444 0.020623 0.038630 -0.003194 -0.079498 -0.010436 18 O 0.003082 0.012128 0.006788 -0.004065 0.044656 0.045723 19 O -0.001240 -0.003993 -0.000860 0.000700 0.029580 -0.013116 20 H 0.000502 -0.000013 -0.000284 -0.000197 0.003288 0.000456 7 8 9 10 11 12 1 H -0.016031 0.009742 0.011046 -0.020276 0.007014 -0.001919 2 C 0.046957 -0.068465 -0.008883 -0.005009 0.000209 0.006106 3 H -0.048255 -0.045498 0.010539 -0.001380 -0.006099 0.001522 4 H 0.031502 0.002489 -0.000012 0.000760 0.002672 0.000012 5 C -0.211550 -0.104471 0.035634 -0.047818 -0.047835 -0.014226 6 H -0.237745 -0.026816 -0.022563 -0.001847 -0.043974 0.008507 7 C 6.398459 0.002958 -0.324463 -0.010662 -0.054117 0.035953 8 H 0.002958 0.867820 -0.044601 0.004373 0.031573 -0.033591 9 C -0.324463 -0.044601 6.141520 0.269086 0.474025 -0.070674 10 H -0.010662 0.004373 0.269086 0.591383 -0.045999 -0.098927 11 H -0.054117 0.031573 0.474025 -0.045999 0.496466 -0.044782 12 C 0.035953 -0.033591 -0.070674 -0.098927 -0.044782 6.099990 13 H -0.011244 -0.013378 -0.002787 0.007443 -0.008964 0.355226 14 H -0.007719 -0.020494 0.026134 -0.009621 -0.004920 0.401110 15 H -0.007486 -0.001328 -0.035690 -0.013821 0.003371 0.449827 16 O 0.090712 0.026222 0.011171 0.003636 0.008441 0.001501 17 O 0.026399 -0.062783 -0.006075 -0.000531 -0.002196 0.003427 18 O -0.375390 0.007434 0.055800 -0.007334 -0.006473 0.000619 19 O -0.143609 -0.017493 -0.049901 0.019708 0.007770 0.023751 20 H 0.000504 0.004479 0.018519 -0.001536 0.001292 -0.005402 13 14 15 16 17 18 1 H -0.000545 -0.000524 -0.000156 -0.004703 -0.000444 0.003082 2 C -0.000540 0.002187 0.000209 0.059539 0.020623 0.012128 3 H -0.000022 0.000915 0.000315 0.008957 0.038630 0.006788 4 H 0.000122 -0.000088 -0.000033 -0.003117 -0.003194 -0.004065 5 C 0.000760 0.004346 0.000186 -0.342215 -0.079498 0.044656 6 H 0.000228 0.001012 0.000301 0.005128 -0.010436 0.045723 7 C -0.011244 -0.007719 -0.007486 0.090712 0.026399 -0.375390 8 H -0.013378 -0.020494 -0.001328 0.026222 -0.062783 0.007434 9 C -0.002787 0.026134 -0.035690 0.011171 -0.006075 0.055800 10 H 0.007443 -0.009621 -0.013821 0.003636 -0.000531 -0.007334 11 H -0.008964 -0.004920 0.003371 0.008441 -0.002196 -0.006473 12 C 0.355226 0.401110 0.449827 0.001501 0.003427 0.000619 13 H 0.337676 0.008087 0.002544 -0.000397 0.000681 0.003358 14 H 0.008087 0.364272 -0.005955 0.000114 0.000502 0.000666 15 H 0.002544 -0.005955 0.364781 -0.000315 0.000237 0.002568 16 O -0.000397 0.000114 -0.000315 8.685355 -0.272563 -0.013445 17 O 0.000681 0.000502 0.000237 -0.272563 8.738101 0.000187 18 O 0.003358 0.000666 0.002568 -0.013445 0.000187 8.937701 19 O 0.007738 -0.000811 -0.000168 0.008272 0.002195 -0.185925 20 H -0.000267 -0.000285 -0.000405 -0.003058 -0.000351 0.018207 19 20 1 H -0.001240 0.000502 2 C -0.003993 -0.000013 3 H -0.000860 -0.000284 4 H 0.000700 -0.000197 5 C 0.029580 0.003288 6 H -0.013116 0.000456 7 C -0.143609 0.000504 8 H -0.017493 0.004479 9 C -0.049901 0.018519 10 H 0.019708 -0.001536 11 H 0.007770 0.001292 12 C 0.023751 -0.005402 13 H 0.007738 -0.000267 14 H -0.000811 -0.000285 15 H -0.000168 -0.000405 16 O 0.008272 -0.003058 17 O 0.002195 -0.000351 18 O -0.185925 0.018207 19 O 8.489033 0.144308 20 H 0.144308 0.679232 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010445 0.004820 0.000662 -0.011594 -0.003420 0.005725 2 C 0.004820 -0.005061 -0.006845 -0.006863 0.030944 0.000127 3 H 0.000662 -0.006845 -0.001117 -0.001797 0.012003 0.000261 4 H -0.011594 -0.006863 -0.001797 0.019304 0.001634 -0.007119 5 C -0.003420 0.030944 0.012003 0.001634 -0.058225 0.001499 6 H 0.005725 0.000127 0.000261 -0.007119 0.001499 0.019655 7 C -0.017818 0.008672 0.005356 0.011586 0.003865 -0.026831 8 H 0.003339 0.005410 -0.001252 -0.001265 -0.004805 0.004467 9 C 0.008286 -0.008408 -0.004498 -0.004721 -0.009421 -0.001521 10 H -0.000753 -0.001065 -0.000322 0.000242 -0.000293 -0.000561 11 H 0.000088 -0.000077 -0.000117 -0.000214 -0.001681 -0.000622 12 C -0.000627 -0.000094 0.000022 0.000376 -0.001628 -0.001438 13 H -0.000061 -0.000222 0.000079 0.000023 -0.000283 -0.000328 14 H 0.000035 0.000247 -0.000002 -0.000004 -0.000157 0.000068 15 H -0.000117 -0.000204 0.000028 0.000049 -0.000086 -0.000201 16 O -0.003883 -0.013199 0.000163 0.007710 0.006293 0.007697 17 O 0.004005 -0.004914 -0.004725 -0.010972 0.008671 0.001258 18 O 0.000536 0.000386 -0.000325 -0.000272 0.002058 0.002570 19 O -0.000331 0.000092 0.000129 0.000274 -0.001894 -0.001499 20 H 0.000086 -0.000187 -0.000046 -0.000102 0.001155 0.000773 7 8 9 10 11 12 1 H -0.017818 0.003339 0.008286 -0.000753 0.000088 -0.000627 2 C 0.008672 0.005410 -0.008408 -0.001065 -0.000077 -0.000094 3 H 0.005356 -0.001252 -0.004498 -0.000322 -0.000117 0.000022 4 H 0.011586 -0.001265 -0.004721 0.000242 -0.000214 0.000376 5 C 0.003865 -0.004805 -0.009421 -0.000293 -0.001681 -0.001628 6 H -0.026831 0.004467 -0.001521 -0.000561 -0.000622 -0.001438 7 C 0.133691 -0.068767 -0.012394 0.000759 -0.005704 0.007373 8 H -0.068767 0.046851 0.012189 -0.001935 -0.000077 -0.003016 9 C -0.012394 0.012189 0.015801 0.001885 0.002412 -0.000371 10 H 0.000759 -0.001935 0.001885 0.001978 0.000195 0.000347 11 H -0.005704 -0.000077 0.002412 0.000195 0.003231 0.000142 12 C 0.007373 -0.003016 -0.000371 0.000347 0.000142 0.004079 13 H 0.002519 -0.005353 0.000441 -0.000167 0.001163 -0.002678 14 H -0.002477 0.003444 0.001001 -0.000488 -0.000637 0.001346 15 H 0.002663 -0.002384 -0.002328 -0.000042 0.001556 -0.002963 16 O -0.034103 0.013288 0.002793 -0.000203 0.000418 -0.000417 17 O 0.021027 -0.007915 -0.002484 0.000052 0.000081 0.000525 18 O -0.015908 0.009329 -0.001040 0.000154 -0.000194 -0.000451 19 O 0.005309 -0.002368 0.000624 0.000025 0.000420 0.000221 20 H -0.005194 0.001099 0.000315 0.000027 -0.000055 -0.000246 13 14 15 16 17 18 1 H -0.000061 0.000035 -0.000117 -0.003883 0.004005 0.000536 2 C -0.000222 0.000247 -0.000204 -0.013199 -0.004914 0.000386 3 H 0.000079 -0.000002 0.000028 0.000163 -0.004725 -0.000325 4 H 0.000023 -0.000004 0.000049 0.007710 -0.010972 -0.000272 5 C -0.000283 -0.000157 -0.000086 0.006293 0.008671 0.002058 6 H -0.000328 0.000068 -0.000201 0.007697 0.001258 0.002570 7 C 0.002519 -0.002477 0.002663 -0.034103 0.021027 -0.015908 8 H -0.005353 0.003444 -0.002384 0.013288 -0.007915 0.009329 9 C 0.000441 0.001001 -0.002328 0.002793 -0.002484 -0.001040 10 H -0.000167 -0.000488 -0.000042 -0.000203 0.000052 0.000154 11 H 0.001163 -0.000637 0.001556 0.000418 0.000081 -0.000194 12 C -0.002678 0.001346 -0.002963 -0.000417 0.000525 -0.000451 13 H 0.007130 -0.003425 0.003408 -0.000460 0.000276 -0.003102 14 H -0.003425 0.002885 -0.002335 0.000084 -0.000094 0.000947 15 H 0.003408 -0.002335 0.003599 -0.000087 0.000070 -0.000948 16 O -0.000460 0.000084 -0.000087 0.467712 -0.169346 0.005470 17 O 0.000276 -0.000094 0.000070 -0.169346 0.874615 -0.003325 18 O -0.003102 0.000947 -0.000948 0.005470 -0.003325 0.004603 19 O 0.000876 -0.000299 0.000285 -0.001988 0.001173 -0.001301 20 H -0.000311 0.000041 -0.000062 0.003020 -0.000887 0.001548 19 20 1 H -0.000331 0.000086 2 C 0.000092 -0.000187 3 H 0.000129 -0.000046 4 H 0.000274 -0.000102 5 C -0.001894 0.001155 6 H -0.001499 0.000773 7 C 0.005309 -0.005194 8 H -0.002368 0.001099 9 C 0.000624 0.000315 10 H 0.000025 0.000027 11 H 0.000420 -0.000055 12 C 0.000221 -0.000246 13 H 0.000876 -0.000311 14 H -0.000299 0.000041 15 H 0.000285 -0.000062 16 O -0.001988 0.003020 17 O 0.001173 -0.000887 18 O -0.001301 0.001548 19 O 0.000876 -0.000495 20 H -0.000495 0.000744 Mulliken charges and spin densities: 1 2 1 H 0.309315 -0.000579 2 C -1.140738 0.003558 3 H 0.298342 -0.002342 4 H 0.137994 -0.003725 5 C 0.336871 -0.013771 6 H 0.353511 0.003979 7 C 0.814826 0.013625 8 H 0.481825 0.000280 9 C -0.487825 -0.001439 10 H 0.368372 -0.000164 11 H 0.232525 0.000328 12 C -1.118030 0.000501 13 H 0.314280 -0.000475 14 H 0.241073 0.000182 15 H 0.241018 -0.000100 16 O -0.269236 0.290962 17 O -0.392912 0.707093 18 O -0.546283 0.000737 19 O -0.315939 0.000127 20 H 0.141009 0.001222 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.395086 -0.003088 5 C 0.690382 -0.009791 7 C 1.296652 0.013906 9 C 0.113072 -0.001275 12 C -0.321659 0.000108 16 O -0.269236 0.290962 17 O -0.392912 0.707093 18 O -0.546283 0.000737 19 O -0.174930 0.001349 Electronic spatial extent (au): = 1341.3661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6689 Y= -1.8251 Z= -1.9278 Tot= 2.7376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0820 YY= -50.9390 ZZ= -54.2937 XY= 0.1611 XZ= -3.9124 YZ= -2.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6437 YY= 4.4992 ZZ= 1.1445 XY= 0.1611 XZ= -3.9124 YZ= -2.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1410 YYY= 26.2577 ZZZ= -0.8253 XYY= 6.6256 XXY= -6.7456 XXZ= -6.8596 XZZ= 2.4806 YZZ= 4.8347 YYZ= -7.3886 XYZ= -1.6949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.7518 YYYY= -423.3036 ZZZZ= -208.1643 XXXY= -13.2598 XXXZ= -7.2530 YYYX= 1.0233 YYYZ= -23.0276 ZZZX= 5.7169 ZZZY= -8.9191 XXYY= -252.4323 XXZZ= -212.2357 YYZZ= -107.7864 XXYZ= 1.7521 YYXZ= 2.5642 ZZXY= -1.3795 N-N= 5.103631660851D+02 E-N=-2.187663896993D+03 KE= 4.950172535003D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00048 -2.14074 -0.76387 -0.71407 2 C(13) 0.00379 4.25639 1.51879 1.41978 3 H(1) 0.00003 0.14674 0.05236 0.04895 4 H(1) -0.00030 -1.34715 -0.48070 -0.44936 5 C(13) -0.01020 -11.46496 -4.09098 -3.82430 6 H(1) -0.00035 -1.58587 -0.56588 -0.52899 7 C(13) 0.00378 4.24818 1.51585 1.41704 8 H(1) -0.00010 -0.45099 -0.16092 -0.15043 9 C(13) -0.00067 -0.75416 -0.26910 -0.25156 10 H(1) 0.00000 0.01633 0.00583 0.00545 11 H(1) 0.00014 0.61756 0.22036 0.20600 12 C(13) 0.00057 0.64000 0.22837 0.21348 13 H(1) -0.00001 -0.04767 -0.01701 -0.01590 14 H(1) -0.00001 -0.03787 -0.01351 -0.01263 15 H(1) 0.00005 0.24410 0.08710 0.08142 16 O(17) 0.04045 -24.52191 -8.75003 -8.17963 17 O(17) 0.03984 -24.14935 -8.61709 -8.05536 18 O(17) 0.00055 -0.33391 -0.11915 -0.11138 19 O(17) -0.00001 0.00541 0.00193 0.00180 20 H(1) -0.00001 -0.05348 -0.01908 -0.01784 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001549 0.002521 -0.000972 2 Atom -0.011893 0.021665 -0.009773 3 Atom -0.005839 0.010416 -0.004577 4 Atom -0.005388 0.005293 0.000095 5 Atom 0.003716 -0.001092 -0.002624 6 Atom 0.000899 -0.006884 0.005985 7 Atom 0.013885 -0.015669 0.001785 8 Atom 0.011527 -0.006022 -0.005506 9 Atom 0.003119 -0.001362 -0.001757 10 Atom 0.001500 0.000120 -0.001620 11 Atom 0.001895 -0.001193 -0.000703 12 Atom 0.002692 -0.001315 -0.001377 13 Atom 0.001952 -0.000948 -0.001004 14 Atom 0.001787 -0.000912 -0.000876 15 Atom 0.001110 -0.000450 -0.000660 16 Atom 0.413450 0.092536 -0.505985 17 Atom 0.738251 0.166587 -0.904838 18 Atom 0.008951 -0.004720 -0.004232 19 Atom 0.003674 -0.002843 -0.000831 20 Atom 0.001722 -0.000243 -0.001479 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002946 0.002414 0.003378 2 Atom -0.000654 0.004185 0.002140 3 Atom 0.005341 0.001330 0.002636 4 Atom -0.001436 -0.001067 0.008163 5 Atom 0.009973 0.009147 0.006167 6 Atom 0.002717 0.011016 0.005114 7 Atom 0.006243 -0.013754 -0.000621 8 Atom 0.007142 -0.002407 -0.002039 9 Atom 0.002049 0.000886 0.000324 10 Atom 0.002467 0.000721 0.000591 11 Atom 0.001210 0.001803 0.000649 12 Atom 0.000702 -0.000270 0.000023 13 Atom 0.000053 0.000102 -0.000002 14 Atom 0.000876 -0.000606 -0.000191 15 Atom 0.000621 0.000150 0.000077 16 Atom -1.015188 -0.625768 0.572291 17 Atom -1.923841 -1.194251 1.022968 18 Atom -0.003661 0.000936 -0.000868 19 Atom -0.001319 0.000892 -0.001743 20 Atom -0.003695 0.002907 -0.002215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.970 -0.703 -0.657 0.7362 0.0188 -0.6765 1 H(1) Bbb -0.0027 -1.433 -0.511 -0.478 -0.5220 0.6520 -0.5499 Bcc 0.0064 3.403 1.214 1.135 0.4308 0.7580 0.4898 Baa -0.0152 -2.045 -0.730 -0.682 0.7836 0.0498 -0.6192 2 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 0.6211 -0.0449 0.7824 Bcc 0.0218 2.927 1.045 0.976 -0.0111 0.9977 0.0661 Baa -0.0075 -4.025 -1.436 -1.343 0.9467 -0.2522 -0.2003 3 H(1) Bbb -0.0050 -2.649 -0.945 -0.884 0.1466 -0.2164 0.9652 Bcc 0.0125 6.674 2.382 2.226 0.2867 0.9432 0.1679 Baa -0.0059 -3.134 -1.118 -1.045 0.0464 -0.5856 0.8093 4 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 0.9933 0.1127 0.0246 Bcc 0.0115 6.110 2.180 2.038 -0.1056 0.8027 0.5869 Baa -0.0095 -1.278 -0.456 -0.426 0.7105 -0.4375 -0.5511 5 C(13) Bbb -0.0081 -1.080 -0.385 -0.360 -0.0835 0.7253 -0.6834 Bcc 0.0176 2.358 0.841 0.787 0.6987 0.5316 0.4788 Baa -0.0091 -4.870 -1.738 -1.624 0.3822 0.7543 -0.5338 6 H(1) Bbb -0.0070 -3.752 -1.339 -1.251 0.7062 -0.6110 -0.3577 Bcc 0.0162 8.621 3.076 2.876 0.5960 0.2403 0.7662 Baa -0.0173 -2.318 -0.827 -0.773 -0.2601 0.9528 -0.1567 7 C(13) Bbb -0.0064 -0.856 -0.306 -0.286 0.4828 0.2688 0.8335 Bcc 0.0237 3.174 1.133 1.059 0.8362 0.1411 -0.5299 Baa -0.0090 -4.783 -1.707 -1.595 -0.2737 0.8997 0.3400 8 H(1) Bbb -0.0055 -2.955 -1.054 -0.986 0.2466 -0.2760 0.9290 Bcc 0.0145 7.738 2.761 2.581 0.9297 0.3381 -0.1463 Baa -0.0022 -0.290 -0.103 -0.097 -0.3717 0.9253 0.0745 9 C(13) Bbb -0.0019 -0.256 -0.091 -0.085 -0.1214 -0.1280 0.9843 Bcc 0.0041 0.546 0.195 0.182 0.9204 0.3569 0.1599 Baa -0.0018 -0.965 -0.344 -0.322 0.1930 -0.5047 0.8415 10 H(1) Bbb -0.0017 -0.924 -0.330 -0.308 -0.5909 0.6248 0.5103 Bcc 0.0035 1.889 0.674 0.630 0.7833 0.5957 0.1776 Baa -0.0016 -0.879 -0.314 -0.293 -0.1802 -0.6156 0.7672 11 H(1) Bbb -0.0016 -0.852 -0.304 -0.284 -0.4957 0.7305 0.4697 Bcc 0.0032 1.731 0.618 0.577 0.8496 0.2957 0.4368 Baa -0.0015 -0.199 -0.071 -0.066 -0.1705 0.7850 -0.5956 12 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 -0.0502 0.5967 0.8009 Bcc 0.0028 0.379 0.135 0.127 0.9841 0.1664 -0.0624 Baa -0.0010 -0.538 -0.192 -0.179 -0.0357 0.0716 0.9968 13 H(1) Bbb -0.0009 -0.506 -0.181 -0.169 -0.0156 0.9973 -0.0722 Bcc 0.0020 1.044 0.372 0.348 0.9992 0.0181 0.0345 Baa -0.0012 -0.625 -0.223 -0.209 -0.2710 0.9604 0.0650 14 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 0.2138 -0.0058 0.9769 Bcc 0.0022 1.163 0.415 0.388 0.9385 0.2786 -0.2038 Baa -0.0007 -0.370 -0.132 -0.123 0.1579 -0.6409 0.7512 15 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.3010 0.6934 0.6547 Bcc 0.0013 0.715 0.255 0.239 0.9405 0.3295 0.0834 Baa -0.8531 61.728 22.026 20.590 0.0566 -0.4717 0.8799 16 O(17) Bbb -0.7658 55.413 19.773 18.484 0.7086 0.6398 0.2974 Bcc 1.6189 -117.141 -41.799 -39.074 0.7033 -0.6067 -0.3705 Baa -1.5344 111.028 39.617 37.035 0.3551 -0.1530 0.9222 17 O(17) Bbb -1.4920 107.958 38.522 36.011 0.6157 0.7806 -0.1076 Bcc 3.0264 -218.986 -78.139 -73.046 0.7034 -0.6060 -0.3714 Baa -0.0059 0.425 0.152 0.142 0.2014 0.9091 0.3647 18 O(17) Bbb -0.0041 0.295 0.105 0.098 -0.1612 -0.3365 0.9278 Bcc 0.0100 -0.721 -0.257 -0.240 0.9662 -0.2456 0.0788 Baa -0.0039 0.283 0.101 0.095 0.0977 0.8784 0.4679 19 O(17) Bbb -0.0003 0.023 0.008 0.008 -0.3267 -0.4157 0.8488 Bcc 0.0042 -0.307 -0.109 -0.102 0.9401 -0.2358 0.2464 Baa -0.0032 -1.708 -0.609 -0.570 -0.4088 0.1619 0.8982 20 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.5638 0.8187 0.1090 Bcc 0.0063 3.353 1.196 1.118 0.7177 -0.5509 0.4260 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.8106276 414,-2.2896886495,-1.225384575\C,1.4772228722,-1.6507812322,-0.6497972 785\H,1.6075881176,-2.0780593271,0.3432232936\H,2.4437354339,-1.631321 3676,-1.1504906651\C,0.9135697695,-0.2477407744,-0.5672109851\H,0.7114 432328,0.1470873415,-1.5621872694\C,-0.3396037968,-0.1186758503,0.2947 380122\H,-0.0791454346,-0.3859304179,1.3224081794\C,-1.4840280435,-0.9 995435251,-0.1966137275\H,-1.1644051237,-2.0401816225,-0.129470966\H,- 1.6705059068,-0.7905592036,-1.2518858293\C,-2.7610703865,-0.8051187663 ,0.6092204692\H,-3.1280324934,0.2153340325,0.5201919222\H,-2.590710673 ,-1.0081412043,1.6676115378\H,-3.5400230382,-1.4809243549,0.2583222948 \O,1.936581009,0.6722647992,-0.0805454449\O,2.3480091185,0.370970705,1 .1157607517\O,-0.726599914,1.2378363298,0.4494701263\O,-1.1000922048,1 .7589177036,-0.8279886156\H,-0.4458121794,2.4567673843,-0.9321132309\\ Version=EM64L-G09RevD.01\State=2-A\HF=-497.8625182\S2=0.754538\S2-1=0. \S2A=0.750014\RMSD=7.816e-09\RMSF=2.819e-06\Dipole=-0.2606511,-0.70577 82,-0.7707097\Quadrupole=-4.2688917,3.4244482,0.8444434,0.0330028,-2.8 151395,-1.7619469\PG=C01 [X(C5H11O4)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 2 days 12 hours 18 minutes 58.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:09:21 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.8106276414,-2.2896886495,-1.225384575 C,0,1.4772228722,-1.6507812322,-0.6497972785 H,0,1.6075881176,-2.0780593271,0.3432232936 H,0,2.4437354339,-1.6313213676,-1.1504906651 C,0,0.9135697695,-0.2477407744,-0.5672109851 H,0,0.7114432328,0.1470873415,-1.5621872694 C,0,-0.3396037968,-0.1186758503,0.2947380122 H,0,-0.0791454346,-0.3859304179,1.3224081794 C,0,-1.4840280435,-0.9995435251,-0.1966137275 H,0,-1.1644051237,-2.0401816225,-0.129470966 H,0,-1.6705059068,-0.7905592036,-1.2518858293 C,0,-2.7610703865,-0.8051187663,0.6092204692 H,0,-3.1280324934,0.2153340325,0.5201919222 H,0,-2.590710673,-1.0081412043,1.6676115378 H,0,-3.5400230382,-1.4809243549,0.2583222948 O,0,1.936581009,0.6722647992,-0.0805454449 O,0,2.3480091185,0.370970705,1.1157607517 O,0,-0.726599914,1.2378363298,0.4494701263 O,0,-1.1000922048,1.7589177036,-0.8279886156 H,0,-0.4458121794,2.4567673843,-0.9321132309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5143 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4594 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5255 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4191 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5225 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3005 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4293 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9878 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1257 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1741 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6718 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0022 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8146 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7974 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.5019 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 109.9596 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4373 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.8974 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.5047 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.3318 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.6559 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.4862 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.8966 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 101.3112 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.4891 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.1356 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.2035 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.6462 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9885 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5762 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1126 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0598 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0205 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.492 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.851 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.3193 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9804 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.4876 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.8021 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.5697 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.7472 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 69.6067 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -166.6208 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.568 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -51.2141 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 72.5584 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 64.2442 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -171.4019 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -47.6294 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.8368 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -58.9525 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 173.4759 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -172.0901 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.1205 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -61.451 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -61.1786 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.0321 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 49.4605 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.6184 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -179.171 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 65.0175 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 62.3935 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -53.6882 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -176.3626 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -58.5054 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -174.5871 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 62.7385 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -170.5664 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 73.3519 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -49.3224 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 64.6322 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) 179.6841 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -63.0294 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 62.2852 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -57.7062 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -177.485 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.2952 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.7133 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.0654 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.8778 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.8692 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.352 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -118.0015 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.810628 -2.289689 -1.225385 2 6 0 1.477223 -1.650781 -0.649797 3 1 0 1.607588 -2.078059 0.343223 4 1 0 2.443735 -1.631321 -1.150491 5 6 0 0.913570 -0.247741 -0.567211 6 1 0 0.711443 0.147087 -1.562187 7 6 0 -0.339604 -0.118676 0.294738 8 1 0 -0.079145 -0.385930 1.322408 9 6 0 -1.484028 -0.999544 -0.196614 10 1 0 -1.164405 -2.040182 -0.129471 11 1 0 -1.670506 -0.790559 -1.251886 12 6 0 -2.761070 -0.805119 0.609220 13 1 0 -3.128032 0.215334 0.520192 14 1 0 -2.590711 -1.008141 1.667612 15 1 0 -3.540023 -1.480924 0.258322 16 8 0 1.936581 0.672265 -0.080545 17 8 0 2.348009 0.370971 1.115761 18 8 0 -0.726600 1.237836 0.449470 19 8 0 -1.100092 1.758918 -0.827989 20 1 0 -0.445812 2.456767 -0.932113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088050 0.000000 3 H 1.772135 1.088876 0.000000 4 H 1.762412 1.088678 1.769152 0.000000 5 C 2.147869 1.514281 2.158846 2.143809 0.000000 6 H 2.461940 2.156665 3.063485 2.516559 1.089368 7 C 2.889135 2.557411 2.762805 3.481919 1.526453 8 H 3.302611 2.812779 2.582087 3.745818 2.138981 9 C 2.826356 3.065696 3.318540 4.091008 2.539887 10 H 2.272451 2.720399 2.812263 3.772045 2.778928 11 H 2.898985 3.318236 3.866255 4.200493 2.727797 12 C 4.280975 4.501489 4.558104 5.556006 3.898415 13 H 4.983495 5.104864 5.264701 6.102943 4.210871 14 H 4.645524 4.725617 4.530391 5.803077 4.225236 15 H 4.667295 5.101597 5.182825 6.149206 4.694330 16 O 3.369213 2.435488 2.802160 2.590077 1.459385 17 O 3.863109 2.821869 2.672599 3.025596 2.296261 18 O 4.196622 3.795963 4.056462 4.565410 2.435310 19 O 4.494440 4.277891 4.840006 4.914920 2.854736 20 H 4.918688 4.544196 5.138832 5.010952 3.048842 6 7 8 9 10 6 H 0.000000 7 C 2.150233 0.000000 8 H 3.038096 1.093330 0.000000 9 C 2.828365 1.525471 2.158157 0.000000 10 H 3.218016 2.133644 2.454035 1.090685 0.000000 11 H 2.578595 2.148202 3.053382 1.091809 1.754283 12 C 4.204766 2.536455 2.806613 1.522500 2.149508 13 H 4.368356 2.817397 3.209483 2.166215 3.060269 14 H 4.761342 2.782699 2.610416 2.167984 2.515743 15 H 4.903024 3.478467 3.782719 2.160049 2.471176 16 O 1.992997 2.438738 2.674174 3.809066 4.120179 17 O 3.146407 2.852559 2.550820 4.276113 4.438616 18 O 2.702678 1.419096 1.953929 2.448875 3.357417 19 O 2.533516 2.316078 3.204202 2.855722 3.863317 20 H 2.659108 2.854707 3.646675 3.683061 4.624193 11 12 13 14 15 11 H 0.000000 12 C 2.157142 0.000000 13 H 2.505287 1.088077 0.000000 14 H 3.068808 1.091069 1.761300 0.000000 15 H 2.500485 1.089316 1.765107 1.763750 0.000000 16 O 4.064845 4.972561 5.120545 5.135775 5.894425 17 O 4.806596 5.267111 5.510531 5.157271 6.231664 18 O 2.810687 2.887604 2.611013 3.162782 3.917084 19 O 2.646676 3.376196 2.883190 4.013300 4.198799 20 H 3.485292 4.286727 3.785171 4.833710 5.147494 16 17 18 19 20 16 O 0.000000 17 O 1.300461 0.000000 18 O 2.773684 3.263222 0.000000 19 O 3.310720 4.194516 1.429309 0.000000 20 H 3.096032 4.043485 1.863708 0.962247 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.794080 -2.336072 -1.165855 2 6 0 1.464326 -1.695880 -0.595965 3 1 0 1.575444 -2.103460 0.407620 4 1 0 2.437020 -1.703391 -1.084871 5 6 0 0.923431 -0.282218 -0.550802 6 1 0 0.740044 0.094072 -1.556534 7 6 0 -0.337734 -0.113591 0.292458 8 1 0 -0.094275 -0.362608 1.328840 9 6 0 -1.490803 -0.985890 -0.193944 10 1 0 -1.189592 -2.029969 -0.100312 11 1 0 -1.660945 -0.796951 -1.255736 12 6 0 -2.774050 -0.752759 0.591506 13 1 0 -3.122665 0.271449 0.475841 14 1 0 -2.619960 -0.935403 1.656085 15 1 0 -3.559972 -1.423063 0.245632 16 8 0 1.955829 0.631115 -0.071445 17 8 0 2.347610 0.349253 1.136140 18 8 0 -0.703668 1.252208 0.412954 19 8 0 -1.052836 1.751372 -0.880042 20 1 0 -0.385680 2.435837 -0.991081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507633 1.1577781 0.9402236 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3757581164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.3631660851 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p45.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 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862518240 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.81460803D+02 **** Warning!!: The largest beta MO coefficient is 0.82342229D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.42D+01 9.20D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D+01 2.86D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.75D-01 6.02D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.91D-03 1.20D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-04 1.07D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-06 1.06D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-08 9.82D-06. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-10 9.02D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-12 7.40D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-14 9.04D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.14D-15 3.42D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-15 4.23D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.88D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 81.89 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37427 -19.32343 -19.31993 -19.31725 -10.36093 Alpha occ. eigenvalues -- -10.35421 -10.29627 -10.29423 -10.27595 -1.30995 Alpha occ. eigenvalues -- -1.24353 -1.03369 -0.98790 -0.89729 -0.85831 Alpha occ. eigenvalues -- -0.78957 -0.72249 -0.69369 -0.62800 -0.61893 Alpha occ. eigenvalues -- -0.61674 -0.59519 -0.57755 -0.54846 -0.52860 Alpha occ. eigenvalues -- -0.52522 -0.50040 -0.49216 -0.47397 -0.46301 Alpha occ. eigenvalues -- -0.45211 -0.44082 -0.42942 -0.40093 -0.37085 Alpha occ. eigenvalues -- -0.36848 -0.35419 Alpha virt. eigenvalues -- 0.02740 0.03384 0.03656 0.04228 0.05232 Alpha virt. eigenvalues -- 0.05686 0.05835 0.06166 0.06910 0.07949 Alpha virt. eigenvalues -- 0.08220 0.09200 0.09988 0.10797 0.11415 Alpha virt. eigenvalues -- 0.11570 0.11933 0.12329 0.12731 0.12881 Alpha virt. eigenvalues -- 0.13501 0.13923 0.14717 0.15064 0.15403 Alpha virt. eigenvalues -- 0.15536 0.16105 0.16347 0.16922 0.17575 Alpha virt. eigenvalues -- 0.17692 0.19027 0.19760 0.19829 0.20353 Alpha virt. eigenvalues -- 0.21229 0.21858 0.22671 0.22957 0.23257 Alpha virt. eigenvalues -- 0.23622 0.24028 0.24642 0.24836 0.25784 Alpha virt. eigenvalues -- 0.26057 0.26352 0.27590 0.27849 0.28456 Alpha virt. eigenvalues -- 0.28553 0.29208 0.29512 0.29792 0.30113 Alpha virt. eigenvalues -- 0.31305 0.31553 0.32380 0.32669 0.32892 Alpha virt. eigenvalues -- 0.33729 0.33786 0.34254 0.35061 0.35123 Alpha virt. eigenvalues -- 0.36144 0.36861 0.37232 0.37515 0.37998 Alpha virt. eigenvalues -- 0.38731 0.38795 0.39057 0.39587 0.40116 Alpha virt. eigenvalues -- 0.40887 0.41067 0.41590 0.42273 0.42572 Alpha virt. eigenvalues -- 0.42901 0.43417 0.43746 0.44604 0.44908 Alpha virt. eigenvalues -- 0.44994 0.45377 0.45820 0.46535 0.47334 Alpha virt. eigenvalues -- 0.47673 0.48286 0.48585 0.49499 0.49753 Alpha virt. eigenvalues -- 0.50630 0.50812 0.51343 0.52617 0.53002 Alpha virt. eigenvalues -- 0.53477 0.54571 0.54843 0.55180 0.55954 Alpha virt. eigenvalues -- 0.56519 0.56778 0.57158 0.57796 0.58314 Alpha virt. eigenvalues -- 0.58842 0.59329 0.60382 0.61169 0.61508 Alpha virt. eigenvalues -- 0.62275 0.62339 0.62943 0.64767 0.64987 Alpha virt. eigenvalues -- 0.65641 0.66601 0.68606 0.68754 0.69221 Alpha virt. eigenvalues -- 0.70285 0.71252 0.71850 0.73042 0.73776 Alpha virt. eigenvalues -- 0.74095 0.74817 0.75190 0.76438 0.76988 Alpha virt. eigenvalues -- 0.77844 0.78326 0.79019 0.79684 0.80304 Alpha virt. eigenvalues -- 0.80836 0.81329 0.82069 0.82345 0.83775 Alpha virt. eigenvalues -- 0.84157 0.85441 0.85457 0.85653 0.86146 Alpha virt. eigenvalues -- 0.86365 0.86714 0.87647 0.88566 0.88780 Alpha virt. eigenvalues -- 0.89585 0.90261 0.91002 0.91125 0.91844 Alpha virt. eigenvalues -- 0.92645 0.92925 0.94352 0.94686 0.94895 Alpha virt. eigenvalues -- 0.95386 0.95926 0.96930 0.97417 0.98069 Alpha virt. eigenvalues -- 0.98208 0.99007 1.00269 1.01190 1.02328 Alpha virt. eigenvalues -- 1.02602 1.03288 1.03882 1.04038 1.05002 Alpha virt. eigenvalues -- 1.05465 1.06282 1.06676 1.06738 1.08200 Alpha virt. eigenvalues -- 1.08775 1.09256 1.09625 1.10525 1.11395 Alpha virt. eigenvalues -- 1.11973 1.12511 1.13973 1.14653 1.15290 Alpha virt. eigenvalues -- 1.15506 1.16158 1.16983 1.17813 1.18711 Alpha virt. eigenvalues -- 1.19087 1.19531 1.20054 1.21274 1.21974 Alpha virt. eigenvalues -- 1.22927 1.24119 1.24794 1.25284 1.26454 Alpha virt. eigenvalues -- 1.27047 1.27840 1.28250 1.29470 1.30371 Alpha virt. eigenvalues -- 1.31451 1.32193 1.33249 1.33530 1.34152 Alpha virt. eigenvalues -- 1.34875 1.35611 1.36258 1.37137 1.38547 Alpha virt. eigenvalues -- 1.38934 1.40131 1.41338 1.41897 1.43352 Alpha virt. eigenvalues -- 1.43558 1.43891 1.44993 1.45854 1.47328 Alpha virt. eigenvalues -- 1.47701 1.48633 1.49285 1.49666 1.51123 Alpha virt. eigenvalues -- 1.51959 1.53170 1.53596 1.54469 1.55003 Alpha virt. eigenvalues -- 1.55407 1.56205 1.57182 1.57974 1.58511 Alpha virt. eigenvalues -- 1.58957 1.59768 1.60936 1.61502 1.62384 Alpha virt. eigenvalues -- 1.63002 1.64386 1.64734 1.65836 1.66727 Alpha virt. eigenvalues -- 1.67094 1.67600 1.68007 1.68675 1.69249 Alpha virt. eigenvalues -- 1.70594 1.71226 1.72091 1.72327 1.73233 Alpha virt. eigenvalues -- 1.74262 1.75887 1.76249 1.76592 1.78045 Alpha virt. eigenvalues -- 1.78727 1.79379 1.79601 1.80732 1.81599 Alpha virt. eigenvalues -- 1.83293 1.83785 1.84527 1.85680 1.85873 Alpha virt. eigenvalues -- 1.86464 1.87676 1.88790 1.89074 1.90591 Alpha virt. eigenvalues -- 1.91778 1.92070 1.92488 1.93099 1.94350 Alpha virt. eigenvalues -- 1.95283 1.96802 1.97494 1.98115 1.99560 Alpha virt. eigenvalues -- 2.00336 2.01752 2.02215 2.04447 2.05040 Alpha virt. eigenvalues -- 2.05216 2.07863 2.08781 2.09353 2.10962 Alpha virt. eigenvalues -- 2.12222 2.12988 2.13101 2.13794 2.15406 Alpha virt. eigenvalues -- 2.15940 2.16802 2.17192 2.19396 2.20579 Alpha virt. eigenvalues -- 2.21329 2.21872 2.23055 2.23949 2.24501 Alpha virt. eigenvalues -- 2.25424 2.26672 2.27208 2.28257 2.29622 Alpha virt. eigenvalues -- 2.31501 2.32400 2.32530 2.33320 2.35170 Alpha virt. eigenvalues -- 2.37232 2.37846 2.39237 2.40827 2.42636 Alpha virt. eigenvalues -- 2.44571 2.45310 2.46430 2.49102 2.49635 Alpha virt. eigenvalues -- 2.51092 2.52367 2.54292 2.56868 2.58054 Alpha virt. eigenvalues -- 2.59843 2.59987 2.63376 2.64070 2.65314 Alpha virt. eigenvalues -- 2.69375 2.70479 2.70988 2.73799 2.75387 Alpha virt. eigenvalues -- 2.75524 2.76811 2.77968 2.81074 2.82859 Alpha virt. eigenvalues -- 2.84540 2.86517 2.89124 2.90978 2.91475 Alpha virt. eigenvalues -- 2.94365 2.95472 2.98001 2.99618 3.01722 Alpha virt. eigenvalues -- 3.02389 3.04257 3.06185 3.07959 3.10975 Alpha virt. eigenvalues -- 3.12119 3.15619 3.17960 3.19320 3.20811 Alpha virt. eigenvalues -- 3.22185 3.23229 3.23441 3.25964 3.26956 Alpha virt. eigenvalues -- 3.29779 3.31978 3.32406 3.34318 3.35209 Alpha virt. eigenvalues -- 3.37050 3.37686 3.41655 3.42849 3.44354 Alpha virt. eigenvalues -- 3.45834 3.46045 3.46358 3.48013 3.49487 Alpha virt. eigenvalues -- 3.50112 3.51305 3.52227 3.53085 3.55078 Alpha virt. eigenvalues -- 3.55316 3.57059 3.60123 3.61473 3.63404 Alpha virt. eigenvalues -- 3.65023 3.66656 3.67700 3.68349 3.68752 Alpha virt. eigenvalues -- 3.70197 3.72127 3.72493 3.73202 3.73634 Alpha virt. eigenvalues -- 3.76093 3.76697 3.77865 3.78337 3.79708 Alpha virt. eigenvalues -- 3.80444 3.82515 3.85052 3.85579 3.86983 Alpha virt. eigenvalues -- 3.88482 3.89771 3.91137 3.92913 3.93841 Alpha virt. eigenvalues -- 3.95053 3.97002 3.98435 3.99958 4.00534 Alpha virt. eigenvalues -- 4.02498 4.02859 4.05162 4.05557 4.06761 Alpha virt. eigenvalues -- 4.07632 4.08542 4.10981 4.12334 4.13711 Alpha virt. eigenvalues -- 4.14500 4.15071 4.16391 4.17392 4.19758 Alpha virt. eigenvalues -- 4.20465 4.21438 4.24316 4.25497 4.27720 Alpha virt. eigenvalues -- 4.31303 4.31411 4.33295 4.35099 4.36259 Alpha virt. eigenvalues -- 4.38122 4.38624 4.40494 4.41255 4.44011 Alpha virt. eigenvalues -- 4.44668 4.46278 4.46770 4.49948 4.51579 Alpha virt. eigenvalues -- 4.52920 4.53960 4.55701 4.55964 4.57671 Alpha virt. eigenvalues -- 4.59082 4.60451 4.61055 4.62536 4.64952 Alpha virt. eigenvalues -- 4.65816 4.66526 4.67385 4.69293 4.71852 Alpha virt. eigenvalues -- 4.72303 4.74871 4.77081 4.79184 4.82992 Alpha virt. eigenvalues -- 4.83576 4.84012 4.87510 4.89263 4.89745 Alpha virt. eigenvalues -- 4.91596 4.94211 4.95125 4.96296 4.98889 Alpha virt. eigenvalues -- 4.99810 5.00542 5.01357 5.04671 5.06929 Alpha virt. eigenvalues -- 5.07425 5.08691 5.09800 5.11035 5.12224 Alpha virt. eigenvalues -- 5.13743 5.16024 5.17960 5.18779 5.20426 Alpha virt. eigenvalues -- 5.21063 5.23655 5.25499 5.26568 5.27555 Alpha virt. eigenvalues -- 5.29705 5.32426 5.33085 5.35033 5.38061 Alpha virt. eigenvalues -- 5.43209 5.44811 5.45994 5.46773 5.47979 Alpha virt. eigenvalues -- 5.53777 5.53988 5.54612 5.57074 5.60204 Alpha virt. eigenvalues -- 5.61875 5.62636 5.67991 5.71359 5.72805 Alpha virt. eigenvalues -- 5.77028 5.77832 5.82400 5.84340 5.90464 Alpha virt. eigenvalues -- 5.91942 5.93024 5.95315 5.97280 5.99197 Alpha virt. eigenvalues -- 6.00067 6.03782 6.06203 6.06894 6.12210 Alpha virt. eigenvalues -- 6.20072 6.22201 6.23957 6.27142 6.27583 Alpha virt. eigenvalues -- 6.30395 6.32681 6.34228 6.40931 6.44490 Alpha virt. eigenvalues -- 6.47227 6.48932 6.51793 6.53463 6.54939 Alpha virt. eigenvalues -- 6.56677 6.57922 6.61584 6.63537 6.65859 Alpha virt. eigenvalues -- 6.68284 6.71041 6.72087 6.73132 6.78395 Alpha virt. eigenvalues -- 6.80117 6.82334 6.83760 6.87604 6.91025 Alpha virt. eigenvalues -- 6.92843 6.97386 6.99727 7.01821 7.03136 Alpha virt. eigenvalues -- 7.03486 7.11496 7.13945 7.14055 7.19113 Alpha virt. eigenvalues -- 7.20084 7.25172 7.27393 7.28793 7.37072 Alpha virt. eigenvalues -- 7.45162 7.45649 7.58107 7.61951 7.76355 Alpha virt. eigenvalues -- 7.80438 7.89888 7.97145 8.21461 8.30267 Alpha virt. eigenvalues -- 8.38301 13.50338 15.35400 15.52508 15.73621 Alpha virt. eigenvalues -- 17.43836 17.53913 17.83127 18.15232 19.38105 Beta occ. eigenvalues -- -19.36543 -19.31994 -19.31723 -19.30656 -10.36128 Beta occ. eigenvalues -- -10.35397 -10.29607 -10.29425 -10.27593 -1.28186 Beta occ. eigenvalues -- -1.24322 -1.03239 -0.96150 -0.89142 -0.85027 Beta occ. eigenvalues -- -0.78816 -0.71704 -0.69017 -0.62249 -0.61589 Beta occ. eigenvalues -- -0.60387 -0.57838 -0.56215 -0.52908 -0.52655 Beta occ. eigenvalues -- -0.51450 -0.49812 -0.48170 -0.47068 -0.45408 Beta occ. eigenvalues -- -0.44792 -0.43470 -0.42741 -0.40045 -0.35955 Beta occ. eigenvalues -- -0.34863 Beta virt. eigenvalues -- -0.03271 0.02745 0.03384 0.03678 0.04247 Beta virt. eigenvalues -- 0.05241 0.05700 0.05863 0.06207 0.06963 Beta virt. eigenvalues -- 0.07969 0.08231 0.09212 0.10010 0.10838 Beta virt. eigenvalues -- 0.11480 0.11592 0.11992 0.12411 0.12742 Beta virt. eigenvalues -- 0.12904 0.13512 0.14084 0.14776 0.15086 Beta virt. eigenvalues -- 0.15414 0.15586 0.16212 0.16385 0.17017 Beta virt. eigenvalues -- 0.17609 0.17859 0.19243 0.19844 0.19865 Beta virt. eigenvalues -- 0.20386 0.21326 0.21969 0.22713 0.23019 Beta virt. eigenvalues -- 0.23427 0.23725 0.24456 0.24744 0.24861 Beta virt. eigenvalues -- 0.25850 0.26130 0.26458 0.27821 0.27920 Beta virt. eigenvalues -- 0.28571 0.28830 0.29289 0.29745 0.29923 Beta virt. eigenvalues -- 0.30218 0.31406 0.31610 0.32450 0.32693 Beta virt. eigenvalues -- 0.32900 0.33779 0.33817 0.34290 0.35085 Beta virt. eigenvalues -- 0.35175 0.36173 0.36899 0.37281 0.37545 Beta virt. eigenvalues -- 0.38032 0.38757 0.38845 0.39085 0.39621 Beta virt. eigenvalues -- 0.40145 0.40919 0.41102 0.41613 0.42356 Beta virt. eigenvalues -- 0.42630 0.42946 0.43424 0.43812 0.44609 Beta virt. eigenvalues -- 0.44926 0.45011 0.45389 0.45868 0.46568 Beta virt. eigenvalues -- 0.47352 0.47690 0.48300 0.48606 0.49540 Beta virt. eigenvalues -- 0.49786 0.50650 0.50833 0.51352 0.52625 Beta virt. eigenvalues -- 0.53015 0.53493 0.54617 0.54875 0.55217 Beta virt. eigenvalues -- 0.55965 0.56546 0.56865 0.57193 0.57824 Beta virt. eigenvalues -- 0.58360 0.58911 0.59366 0.60412 0.61228 Beta virt. eigenvalues -- 0.61568 0.62305 0.62370 0.62971 0.64808 Beta virt. eigenvalues -- 0.65083 0.65710 0.66774 0.68644 0.68790 Beta virt. eigenvalues -- 0.69288 0.70366 0.71265 0.71865 0.73058 Beta virt. eigenvalues -- 0.73816 0.74272 0.74928 0.75240 0.76457 Beta virt. eigenvalues -- 0.77127 0.77911 0.78380 0.79080 0.79744 Beta virt. eigenvalues -- 0.80349 0.81001 0.81384 0.82166 0.82686 Beta virt. eigenvalues -- 0.83815 0.84216 0.85491 0.85508 0.85807 Beta virt. eigenvalues -- 0.86188 0.86427 0.86811 0.87704 0.88644 Beta virt. eigenvalues -- 0.88918 0.89724 0.90302 0.91055 0.91209 Beta virt. eigenvalues -- 0.91890 0.92909 0.92930 0.94470 0.94783 Beta virt. eigenvalues -- 0.94972 0.95434 0.96017 0.96982 0.97581 Beta virt. eigenvalues -- 0.98192 0.98244 0.99069 1.00318 1.01240 Beta virt. eigenvalues -- 1.02407 1.02644 1.03377 1.03949 1.04112 Beta virt. eigenvalues -- 1.05038 1.05611 1.06283 1.06707 1.06786 Beta virt. eigenvalues -- 1.08273 1.08791 1.09310 1.09649 1.10625 Beta virt. eigenvalues -- 1.11479 1.12009 1.12516 1.14016 1.14684 Beta virt. eigenvalues -- 1.15324 1.15540 1.16231 1.16999 1.17835 Beta virt. eigenvalues -- 1.18790 1.19092 1.19674 1.20188 1.21307 Beta virt. eigenvalues -- 1.21996 1.22945 1.24265 1.24872 1.25309 Beta virt. eigenvalues -- 1.26494 1.27086 1.27902 1.28300 1.29546 Beta virt. eigenvalues -- 1.30394 1.31558 1.32287 1.33262 1.33556 Beta virt. eigenvalues -- 1.34174 1.34994 1.35681 1.36283 1.37252 Beta virt. eigenvalues -- 1.38603 1.39019 1.40184 1.41420 1.41969 Beta virt. eigenvalues -- 1.43448 1.43801 1.44104 1.45029 1.45963 Beta virt. eigenvalues -- 1.47359 1.47757 1.48699 1.49439 1.49821 Beta virt. eigenvalues -- 1.51163 1.52023 1.53226 1.53659 1.54593 Beta virt. eigenvalues -- 1.55113 1.55460 1.56243 1.57239 1.57987 Beta virt. eigenvalues -- 1.58535 1.59016 1.59860 1.61118 1.61555 Beta virt. eigenvalues -- 1.62457 1.63063 1.64420 1.64747 1.65863 Beta virt. eigenvalues -- 1.66767 1.67212 1.67671 1.68046 1.68697 Beta virt. eigenvalues -- 1.69325 1.70681 1.71266 1.72140 1.72380 Beta virt. eigenvalues -- 1.73295 1.74330 1.75944 1.76360 1.76732 Beta virt. eigenvalues -- 1.78097 1.78793 1.79523 1.79689 1.80830 Beta virt. eigenvalues -- 1.81631 1.83410 1.83921 1.84634 1.85828 Beta virt. eigenvalues -- 1.85978 1.86516 1.87784 1.88968 1.89375 Beta virt. eigenvalues -- 1.90696 1.91846 1.92100 1.92617 1.93198 Beta virt. eigenvalues -- 1.94405 1.95507 1.96947 1.97607 1.98298 Beta virt. eigenvalues -- 1.99767 2.00407 2.01905 2.02546 2.04611 Beta virt. eigenvalues -- 2.05220 2.05454 2.08084 2.08837 2.09820 Beta virt. eigenvalues -- 2.11151 2.12409 2.13197 2.13454 2.13889 Beta virt. eigenvalues -- 2.15853 2.16167 2.16973 2.18078 2.19565 Beta virt. eigenvalues -- 2.20745 2.21600 2.22046 2.23406 2.24091 Beta virt. eigenvalues -- 2.24962 2.25921 2.27062 2.27726 2.28606 Beta virt. eigenvalues -- 2.30027 2.31710 2.32665 2.32943 2.33788 Beta virt. eigenvalues -- 2.35333 2.37564 2.38102 2.39497 2.41036 Beta virt. eigenvalues -- 2.42886 2.44818 2.45508 2.46591 2.49304 Beta virt. eigenvalues -- 2.49787 2.51494 2.52546 2.54407 2.57040 Beta virt. eigenvalues -- 2.58487 2.60122 2.60507 2.63582 2.64345 Beta virt. eigenvalues -- 2.65584 2.69526 2.70689 2.71197 2.74018 Beta virt. eigenvalues -- 2.75733 2.75793 2.77078 2.78221 2.81226 Beta virt. eigenvalues -- 2.83065 2.84708 2.86688 2.89277 2.91215 Beta virt. eigenvalues -- 2.91687 2.94638 2.95854 2.98174 2.99970 Beta virt. eigenvalues -- 3.02001 3.02651 3.04396 3.06287 3.08152 Beta virt. eigenvalues -- 3.11239 3.12514 3.15858 3.18001 3.19493 Beta virt. eigenvalues -- 3.20948 3.22478 3.23409 3.23882 3.26103 Beta virt. eigenvalues -- 3.26993 3.29947 3.32192 3.32705 3.34461 Beta virt. eigenvalues -- 3.35560 3.37180 3.38203 3.41728 3.42931 Beta virt. eigenvalues -- 3.44446 3.45881 3.46213 3.46437 3.48109 Beta virt. eigenvalues -- 3.49612 3.50201 3.51386 3.52545 3.53236 Beta virt. eigenvalues -- 3.55162 3.55386 3.57295 3.60263 3.61553 Beta virt. eigenvalues -- 3.63447 3.65111 3.66712 3.67816 3.68379 Beta virt. eigenvalues -- 3.68824 3.70232 3.72149 3.72532 3.73260 Beta virt. eigenvalues -- 3.73702 3.76120 3.76725 3.77896 3.78386 Beta virt. eigenvalues -- 3.79777 3.80519 3.82545 3.85095 3.85598 Beta virt. eigenvalues -- 3.87010 3.88539 3.89834 3.91186 3.92949 Beta virt. eigenvalues -- 3.93917 3.95157 3.97037 3.98515 4.00013 Beta virt. eigenvalues -- 4.00568 4.02571 4.02912 4.05260 4.05603 Beta virt. eigenvalues -- 4.06808 4.07688 4.08617 4.11060 4.12568 Beta virt. eigenvalues -- 4.13870 4.14666 4.15121 4.16441 4.17476 Beta virt. eigenvalues -- 4.19857 4.20507 4.21684 4.24359 4.25627 Beta virt. eigenvalues -- 4.27766 4.31380 4.31558 4.33450 4.35666 Beta virt. eigenvalues -- 4.36310 4.38275 4.38830 4.40553 4.41467 Beta virt. eigenvalues -- 4.44083 4.44824 4.46372 4.46881 4.50127 Beta virt. eigenvalues -- 4.51893 4.52974 4.54741 4.55982 4.56306 Beta virt. eigenvalues -- 4.57825 4.59475 4.60828 4.61610 4.62716 Beta virt. eigenvalues -- 4.65243 4.65991 4.66650 4.67540 4.69443 Beta virt. eigenvalues -- 4.72115 4.73067 4.75079 4.77176 4.79717 Beta virt. eigenvalues -- 4.83219 4.83792 4.84208 4.87623 4.89430 Beta virt. eigenvalues -- 4.90705 4.91699 4.94273 4.95201 4.96411 Beta virt. eigenvalues -- 4.98965 4.99899 5.00625 5.01418 5.04717 Beta virt. eigenvalues -- 5.06970 5.07578 5.08745 5.09878 5.11050 Beta virt. eigenvalues -- 5.12542 5.13841 5.16052 5.18081 5.18810 Beta virt. eigenvalues -- 5.20493 5.21093 5.23684 5.25567 5.26630 Beta virt. eigenvalues -- 5.27591 5.29762 5.32459 5.33199 5.35066 Beta virt. eigenvalues -- 5.38100 5.43239 5.44846 5.46037 5.46849 Beta virt. eigenvalues -- 5.48011 5.53819 5.54017 5.54712 5.57178 Beta virt. eigenvalues -- 5.60278 5.61959 5.62781 5.68346 5.71613 Beta virt. eigenvalues -- 5.72942 5.77093 5.77846 5.82514 5.84662 Beta virt. eigenvalues -- 5.90660 5.92185 5.94292 5.95434 5.97886 Beta virt. eigenvalues -- 5.99896 6.00810 6.04161 6.06984 6.07236 Beta virt. eigenvalues -- 6.12296 6.20868 6.22695 6.24430 6.28962 Beta virt. eigenvalues -- 6.30578 6.31777 6.33760 6.35160 6.41287 Beta virt. eigenvalues -- 6.44973 6.48050 6.50033 6.52361 6.54334 Beta virt. eigenvalues -- 6.55949 6.57937 6.58115 6.62519 6.65076 Beta virt. eigenvalues -- 6.67416 6.68595 6.71463 6.73382 6.73972 Beta virt. eigenvalues -- 6.79189 6.83374 6.85501 6.86782 6.88746 Beta virt. eigenvalues -- 6.91821 6.94232 6.99144 7.00488 7.02406 Beta virt. eigenvalues -- 7.03940 7.05165 7.11895 7.14158 7.17342 Beta virt. eigenvalues -- 7.20401 7.20990 7.26423 7.27721 7.31015 Beta virt. eigenvalues -- 7.37928 7.45988 7.47665 7.58945 7.62201 Beta virt. eigenvalues -- 7.76647 7.81077 7.90154 7.98444 8.21470 Beta virt. eigenvalues -- 8.31296 8.38322 13.53201 15.35507 15.53673 Beta virt. eigenvalues -- 15.73685 17.43841 17.53910 17.83159 18.15248 Beta virt. eigenvalues -- 19.38132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373506 0.320881 -0.015910 -0.017716 0.033460 0.010914 2 C 0.320881 6.446989 0.378695 0.558560 -0.491862 -0.133579 3 H -0.015910 0.378695 0.421981 -0.032594 -0.039274 0.023492 4 H -0.017716 0.558560 -0.032594 0.487378 -0.104966 -0.056206 5 C 0.033460 -0.491862 -0.039274 -0.104966 6.567896 0.427036 6 H 0.010914 -0.133579 0.023492 -0.056206 0.427036 0.669974 7 C -0.016031 0.046957 -0.048255 0.031502 -0.211549 -0.237745 8 H 0.009742 -0.068465 -0.045498 0.002489 -0.104471 -0.026816 9 C 0.011047 -0.008883 0.010539 -0.000012 0.035634 -0.022563 10 H -0.020276 -0.005009 -0.001380 0.000760 -0.047818 -0.001847 11 H 0.007014 0.000209 -0.006099 0.002672 -0.047835 -0.043974 12 C -0.001919 0.006106 0.001522 0.000012 -0.014226 0.008507 13 H -0.000545 -0.000540 -0.000022 0.000122 0.000760 0.000228 14 H -0.000524 0.002187 0.000915 -0.000088 0.004346 0.001012 15 H -0.000156 0.000209 0.000315 -0.000033 0.000186 0.000301 16 O -0.004703 0.059539 0.008957 -0.003117 -0.342215 0.005128 17 O -0.000444 0.020623 0.038630 -0.003194 -0.079498 -0.010436 18 O 0.003082 0.012128 0.006788 -0.004065 0.044656 0.045723 19 O -0.001240 -0.003993 -0.000860 0.000700 0.029580 -0.013116 20 H 0.000502 -0.000013 -0.000284 -0.000197 0.003288 0.000456 7 8 9 10 11 12 1 H -0.016031 0.009742 0.011047 -0.020276 0.007014 -0.001919 2 C 0.046957 -0.068465 -0.008883 -0.005009 0.000209 0.006106 3 H -0.048255 -0.045498 0.010539 -0.001380 -0.006099 0.001522 4 H 0.031502 0.002489 -0.000012 0.000760 0.002672 0.000012 5 C -0.211549 -0.104471 0.035634 -0.047818 -0.047835 -0.014226 6 H -0.237745 -0.026816 -0.022563 -0.001847 -0.043974 0.008507 7 C 6.398459 0.002958 -0.324463 -0.010663 -0.054117 0.035953 8 H 0.002958 0.867821 -0.044600 0.004373 0.031573 -0.033591 9 C -0.324463 -0.044600 6.141520 0.269086 0.474025 -0.070674 10 H -0.010663 0.004373 0.269086 0.591383 -0.045999 -0.098927 11 H -0.054117 0.031573 0.474025 -0.045999 0.496466 -0.044782 12 C 0.035953 -0.033591 -0.070674 -0.098927 -0.044782 6.099990 13 H -0.011244 -0.013378 -0.002787 0.007443 -0.008964 0.355226 14 H -0.007719 -0.020494 0.026134 -0.009621 -0.004920 0.401109 15 H -0.007486 -0.001328 -0.035690 -0.013821 0.003371 0.449827 16 O 0.090712 0.026223 0.011171 0.003636 0.008441 0.001501 17 O 0.026399 -0.062783 -0.006075 -0.000531 -0.002196 0.003427 18 O -0.375390 0.007435 0.055800 -0.007334 -0.006473 0.000619 19 O -0.143609 -0.017493 -0.049901 0.019708 0.007770 0.023751 20 H 0.000504 0.004479 0.018519 -0.001536 0.001292 -0.005402 13 14 15 16 17 18 1 H -0.000545 -0.000524 -0.000156 -0.004703 -0.000444 0.003082 2 C -0.000540 0.002187 0.000209 0.059539 0.020623 0.012128 3 H -0.000022 0.000915 0.000315 0.008957 0.038630 0.006788 4 H 0.000122 -0.000088 -0.000033 -0.003117 -0.003194 -0.004065 5 C 0.000760 0.004346 0.000186 -0.342215 -0.079498 0.044656 6 H 0.000228 0.001012 0.000301 0.005128 -0.010436 0.045723 7 C -0.011244 -0.007719 -0.007486 0.090712 0.026399 -0.375390 8 H -0.013378 -0.020494 -0.001328 0.026223 -0.062783 0.007435 9 C -0.002787 0.026134 -0.035690 0.011171 -0.006075 0.055800 10 H 0.007443 -0.009621 -0.013821 0.003636 -0.000531 -0.007334 11 H -0.008964 -0.004920 0.003371 0.008441 -0.002196 -0.006473 12 C 0.355226 0.401109 0.449827 0.001501 0.003427 0.000619 13 H 0.337676 0.008087 0.002544 -0.000397 0.000681 0.003358 14 H 0.008087 0.364272 -0.005955 0.000114 0.000502 0.000666 15 H 0.002544 -0.005955 0.364781 -0.000315 0.000237 0.002568 16 O -0.000397 0.000114 -0.000315 8.685357 -0.272563 -0.013445 17 O 0.000681 0.000502 0.000237 -0.272563 8.738099 0.000187 18 O 0.003358 0.000666 0.002568 -0.013445 0.000187 8.937701 19 O 0.007738 -0.000811 -0.000168 0.008272 0.002195 -0.185925 20 H -0.000267 -0.000285 -0.000405 -0.003058 -0.000351 0.018207 19 20 1 H -0.001240 0.000502 2 C -0.003993 -0.000013 3 H -0.000860 -0.000284 4 H 0.000700 -0.000197 5 C 0.029580 0.003288 6 H -0.013116 0.000456 7 C -0.143609 0.000504 8 H -0.017493 0.004479 9 C -0.049901 0.018519 10 H 0.019708 -0.001536 11 H 0.007770 0.001292 12 C 0.023751 -0.005402 13 H 0.007738 -0.000267 14 H -0.000811 -0.000285 15 H -0.000168 -0.000405 16 O 0.008272 -0.003058 17 O 0.002195 -0.000351 18 O -0.185925 0.018207 19 O 8.489033 0.144308 20 H 0.144308 0.679232 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010445 0.004820 0.000662 -0.011594 -0.003420 0.005725 2 C 0.004820 -0.005062 -0.006845 -0.006863 0.030944 0.000127 3 H 0.000662 -0.006845 -0.001117 -0.001797 0.012003 0.000261 4 H -0.011594 -0.006863 -0.001797 0.019304 0.001634 -0.007119 5 C -0.003420 0.030944 0.012003 0.001634 -0.058225 0.001499 6 H 0.005725 0.000127 0.000261 -0.007119 0.001499 0.019655 7 C -0.017818 0.008672 0.005356 0.011586 0.003865 -0.026831 8 H 0.003338 0.005410 -0.001252 -0.001265 -0.004805 0.004467 9 C 0.008286 -0.008408 -0.004497 -0.004721 -0.009421 -0.001521 10 H -0.000753 -0.001065 -0.000322 0.000242 -0.000293 -0.000561 11 H 0.000088 -0.000077 -0.000117 -0.000214 -0.001681 -0.000622 12 C -0.000627 -0.000094 0.000022 0.000376 -0.001628 -0.001438 13 H -0.000061 -0.000222 0.000079 0.000023 -0.000283 -0.000328 14 H 0.000035 0.000247 -0.000002 -0.000004 -0.000157 0.000068 15 H -0.000117 -0.000204 0.000028 0.000049 -0.000086 -0.000201 16 O -0.003883 -0.013199 0.000163 0.007710 0.006293 0.007697 17 O 0.004005 -0.004914 -0.004725 -0.010972 0.008671 0.001258 18 O 0.000536 0.000386 -0.000325 -0.000272 0.002058 0.002570 19 O -0.000331 0.000092 0.000129 0.000274 -0.001894 -0.001499 20 H 0.000086 -0.000187 -0.000046 -0.000102 0.001155 0.000773 7 8 9 10 11 12 1 H -0.017818 0.003338 0.008286 -0.000753 0.000088 -0.000627 2 C 0.008672 0.005410 -0.008408 -0.001065 -0.000077 -0.000094 3 H 0.005356 -0.001252 -0.004497 -0.000322 -0.000117 0.000022 4 H 0.011586 -0.001265 -0.004721 0.000242 -0.000214 0.000376 5 C 0.003865 -0.004805 -0.009421 -0.000293 -0.001681 -0.001628 6 H -0.026831 0.004467 -0.001521 -0.000561 -0.000622 -0.001438 7 C 0.133691 -0.068766 -0.012394 0.000759 -0.005704 0.007373 8 H -0.068766 0.046851 0.012189 -0.001935 -0.000077 -0.003016 9 C -0.012394 0.012189 0.015801 0.001885 0.002412 -0.000371 10 H 0.000759 -0.001935 0.001885 0.001978 0.000195 0.000347 11 H -0.005704 -0.000077 0.002412 0.000195 0.003231 0.000142 12 C 0.007373 -0.003016 -0.000371 0.000347 0.000142 0.004079 13 H 0.002519 -0.005353 0.000441 -0.000167 0.001163 -0.002678 14 H -0.002477 0.003444 0.001001 -0.000488 -0.000637 0.001346 15 H 0.002663 -0.002384 -0.002328 -0.000042 0.001556 -0.002963 16 O -0.034103 0.013288 0.002793 -0.000203 0.000418 -0.000417 17 O 0.021027 -0.007915 -0.002484 0.000052 0.000081 0.000525 18 O -0.015908 0.009329 -0.001040 0.000154 -0.000194 -0.000451 19 O 0.005309 -0.002368 0.000624 0.000025 0.000420 0.000221 20 H -0.005194 0.001099 0.000315 0.000027 -0.000055 -0.000246 13 14 15 16 17 18 1 H -0.000061 0.000035 -0.000117 -0.003883 0.004005 0.000536 2 C -0.000222 0.000247 -0.000204 -0.013199 -0.004914 0.000386 3 H 0.000079 -0.000002 0.000028 0.000163 -0.004725 -0.000325 4 H 0.000023 -0.000004 0.000049 0.007710 -0.010972 -0.000272 5 C -0.000283 -0.000157 -0.000086 0.006293 0.008671 0.002058 6 H -0.000328 0.000068 -0.000201 0.007697 0.001258 0.002570 7 C 0.002519 -0.002477 0.002663 -0.034103 0.021027 -0.015908 8 H -0.005353 0.003444 -0.002384 0.013288 -0.007915 0.009329 9 C 0.000441 0.001001 -0.002328 0.002793 -0.002484 -0.001040 10 H -0.000167 -0.000488 -0.000042 -0.000203 0.000052 0.000154 11 H 0.001163 -0.000637 0.001556 0.000418 0.000081 -0.000194 12 C -0.002678 0.001346 -0.002963 -0.000417 0.000525 -0.000451 13 H 0.007130 -0.003425 0.003408 -0.000460 0.000276 -0.003102 14 H -0.003425 0.002885 -0.002335 0.000084 -0.000094 0.000947 15 H 0.003408 -0.002335 0.003599 -0.000087 0.000070 -0.000948 16 O -0.000460 0.000084 -0.000087 0.467712 -0.169346 0.005470 17 O 0.000276 -0.000094 0.000070 -0.169346 0.874616 -0.003325 18 O -0.003102 0.000947 -0.000948 0.005470 -0.003325 0.004603 19 O 0.000876 -0.000299 0.000285 -0.001988 0.001173 -0.001301 20 H -0.000311 0.000041 -0.000062 0.003020 -0.000887 0.001548 19 20 1 H -0.000331 0.000086 2 C 0.000092 -0.000187 3 H 0.000129 -0.000046 4 H 0.000274 -0.000102 5 C -0.001894 0.001155 6 H -0.001499 0.000773 7 C 0.005309 -0.005194 8 H -0.002368 0.001099 9 C 0.000624 0.000315 10 H 0.000025 0.000027 11 H 0.000420 -0.000055 12 C 0.000221 -0.000246 13 H 0.000876 -0.000311 14 H -0.000299 0.000041 15 H 0.000285 -0.000062 16 O -0.001988 0.003020 17 O 0.001173 -0.000887 18 O -0.001301 0.001548 19 O 0.000876 -0.000495 20 H -0.000495 0.000744 Mulliken charges and spin densities: 1 2 1 H 0.309315 -0.000579 2 C -1.140738 0.003558 3 H 0.298343 -0.002342 4 H 0.137994 -0.003725 5 C 0.336871 -0.013771 6 H 0.353511 0.003980 7 C 0.814827 0.013625 8 H 0.481825 0.000280 9 C -0.487825 -0.001439 10 H 0.368372 -0.000164 11 H 0.232525 0.000328 12 C -1.118030 0.000501 13 H 0.314280 -0.000475 14 H 0.241073 0.000182 15 H 0.241018 -0.000100 16 O -0.269238 0.290962 17 O -0.392910 0.707093 18 O -0.546283 0.000737 19 O -0.315939 0.000127 20 H 0.141009 0.001222 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.395086 -0.003088 5 C 0.690382 -0.009792 7 C 1.296652 0.013906 9 C 0.113072 -0.001275 12 C -0.321659 0.000108 16 O -0.269238 0.290962 17 O -0.392910 0.707093 18 O -0.546283 0.000737 19 O -0.174930 0.001349 APT charges: 1 1 H 0.023317 2 C -0.012735 3 H 0.017071 4 H 0.003233 5 C 0.346930 6 H -0.008152 7 C 0.380635 8 H -0.003793 9 C 0.043818 10 H -0.016958 11 H -0.014805 12 C 0.058598 13 H 0.006792 14 H -0.016318 15 H -0.023072 16 O -0.311477 17 O -0.107287 18 O -0.323413 19 O -0.303633 20 H 0.261252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.030885 5 C 0.338778 7 C 0.376842 9 C 0.012055 12 C 0.026000 16 O -0.311477 17 O -0.107287 18 O -0.323413 19 O -0.042381 Electronic spatial extent (au): = 1341.3661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6689 Y= -1.8251 Z= -1.9278 Tot= 2.7376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0820 YY= -50.9390 ZZ= -54.2937 XY= 0.1611 XZ= -3.9124 YZ= -2.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6437 YY= 4.4992 ZZ= 1.1445 XY= 0.1611 XZ= -3.9124 YZ= -2.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1410 YYY= 26.2577 ZZZ= -0.8253 XYY= 6.6256 XXY= -6.7456 XXZ= -6.8596 XZZ= 2.4806 YZZ= 4.8347 YYZ= -7.3886 XYZ= -1.6949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.7518 YYYY= -423.3035 ZZZZ= -208.1643 XXXY= -13.2598 XXXZ= -7.2530 YYYX= 1.0232 YYYZ= -23.0276 ZZZX= 5.7170 ZZZY= -8.9191 XXYY= -252.4322 XXZZ= -212.2357 YYZZ= -107.7863 XXYZ= 1.7522 YYXZ= 2.5642 ZZXY= -1.3795 N-N= 5.103631660851D+02 E-N=-2.187663906094D+03 KE= 4.950172564250D+02 Exact polarizability: 88.388 0.348 80.118 2.501 -1.100 77.150 Approx polarizability: 83.560 0.194 84.560 5.627 -3.735 93.333 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00048 -2.14075 -0.76387 -0.71408 2 C(13) 0.00379 4.25635 1.51877 1.41977 3 H(1) 0.00003 0.14674 0.05236 0.04895 4 H(1) -0.00030 -1.34716 -0.48070 -0.44936 5 C(13) -0.01020 -11.46499 -4.09099 -3.82431 6 H(1) -0.00035 -1.58585 -0.56587 -0.52898 7 C(13) 0.00378 4.24820 1.51586 1.41705 8 H(1) -0.00010 -0.45099 -0.16092 -0.15043 9 C(13) -0.00067 -0.75417 -0.26911 -0.25156 10 H(1) 0.00000 0.01633 0.00583 0.00545 11 H(1) 0.00014 0.61756 0.22036 0.20599 12 C(13) 0.00057 0.63999 0.22837 0.21348 13 H(1) -0.00001 -0.04767 -0.01701 -0.01590 14 H(1) -0.00001 -0.03787 -0.01351 -0.01263 15 H(1) 0.00005 0.24410 0.08710 0.08142 16 O(17) 0.04045 -24.52193 -8.75003 -8.17964 17 O(17) 0.03984 -24.14936 -8.61709 -8.05536 18 O(17) 0.00055 -0.33391 -0.11915 -0.11138 19 O(17) -0.00001 0.00541 0.00193 0.00180 20 H(1) -0.00001 -0.05348 -0.01908 -0.01784 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001549 0.002521 -0.000972 2 Atom -0.011893 0.021666 -0.009773 3 Atom -0.005839 0.010416 -0.004577 4 Atom -0.005388 0.005293 0.000095 5 Atom 0.003716 -0.001092 -0.002624 6 Atom 0.000899 -0.006884 0.005985 7 Atom 0.013885 -0.015669 0.001785 8 Atom 0.011527 -0.006022 -0.005506 9 Atom 0.003119 -0.001362 -0.001757 10 Atom 0.001500 0.000120 -0.001620 11 Atom 0.001895 -0.001193 -0.000703 12 Atom 0.002692 -0.001315 -0.001377 13 Atom 0.001952 -0.000948 -0.001004 14 Atom 0.001787 -0.000912 -0.000876 15 Atom 0.001110 -0.000450 -0.000660 16 Atom 0.413445 0.092540 -0.505985 17 Atom 0.738233 0.166605 -0.904837 18 Atom 0.008952 -0.004720 -0.004232 19 Atom 0.003674 -0.002843 -0.000831 20 Atom 0.001722 -0.000243 -0.001479 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002946 0.002414 0.003378 2 Atom -0.000654 0.004185 0.002140 3 Atom 0.005341 0.001330 0.002636 4 Atom -0.001436 -0.001067 0.008163 5 Atom 0.009973 0.009147 0.006167 6 Atom 0.002717 0.011016 0.005114 7 Atom 0.006242 -0.013754 -0.000620 8 Atom 0.007142 -0.002407 -0.002039 9 Atom 0.002049 0.000886 0.000324 10 Atom 0.002467 0.000721 0.000591 11 Atom 0.001210 0.001803 0.000649 12 Atom 0.000702 -0.000270 0.000023 13 Atom 0.000053 0.000102 -0.000002 14 Atom 0.000876 -0.000606 -0.000191 15 Atom 0.000621 0.000150 0.000077 16 Atom -1.015188 -0.625767 0.572292 17 Atom -1.923843 -1.194247 1.022974 18 Atom -0.003661 0.000936 -0.000868 19 Atom -0.001319 0.000891 -0.001743 20 Atom -0.003695 0.002907 -0.002215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.970 -0.703 -0.657 0.7362 0.0188 -0.6765 1 H(1) Bbb -0.0027 -1.433 -0.511 -0.478 -0.5220 0.6520 -0.5499 Bcc 0.0064 3.403 1.214 1.135 0.4308 0.7580 0.4898 Baa -0.0152 -2.045 -0.730 -0.682 0.7836 0.0498 -0.6192 2 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 0.6211 -0.0449 0.7824 Bcc 0.0218 2.927 1.045 0.976 -0.0111 0.9977 0.0661 Baa -0.0075 -4.025 -1.436 -1.343 0.9467 -0.2522 -0.2003 3 H(1) Bbb -0.0050 -2.649 -0.945 -0.884 0.1466 -0.2164 0.9652 Bcc 0.0125 6.674 2.382 2.226 0.2867 0.9432 0.1679 Baa -0.0059 -3.134 -1.118 -1.045 0.0464 -0.5856 0.8093 4 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 0.9933 0.1127 0.0246 Bcc 0.0115 6.110 2.180 2.038 -0.1056 0.8027 0.5869 Baa -0.0095 -1.278 -0.456 -0.426 0.7105 -0.4375 -0.5511 5 C(13) Bbb -0.0081 -1.080 -0.385 -0.360 -0.0835 0.7253 -0.6834 Bcc 0.0176 2.358 0.841 0.787 0.6987 0.5316 0.4788 Baa -0.0091 -4.870 -1.738 -1.624 0.3822 0.7543 -0.5338 6 H(1) Bbb -0.0070 -3.752 -1.339 -1.251 0.7062 -0.6110 -0.3577 Bcc 0.0162 8.621 3.076 2.876 0.5960 0.2403 0.7662 Baa -0.0173 -2.318 -0.827 -0.773 -0.2601 0.9528 -0.1567 7 C(13) Bbb -0.0064 -0.856 -0.306 -0.286 0.4828 0.2688 0.8335 Bcc 0.0237 3.174 1.133 1.059 0.8362 0.1411 -0.5299 Baa -0.0090 -4.783 -1.707 -1.595 -0.2737 0.8997 0.3400 8 H(1) Bbb -0.0055 -2.955 -1.054 -0.986 0.2466 -0.2760 0.9290 Bcc 0.0145 7.738 2.761 2.581 0.9297 0.3381 -0.1463 Baa -0.0022 -0.290 -0.103 -0.097 -0.3717 0.9253 0.0745 9 C(13) Bbb -0.0019 -0.256 -0.091 -0.085 -0.1214 -0.1280 0.9843 Bcc 0.0041 0.546 0.195 0.182 0.9204 0.3569 0.1599 Baa -0.0018 -0.965 -0.344 -0.322 0.1930 -0.5047 0.8414 10 H(1) Bbb -0.0017 -0.924 -0.330 -0.308 -0.5909 0.6248 0.5103 Bcc 0.0035 1.889 0.674 0.630 0.7833 0.5957 0.1776 Baa -0.0016 -0.879 -0.314 -0.293 -0.1802 -0.6156 0.7672 11 H(1) Bbb -0.0016 -0.852 -0.304 -0.284 -0.4957 0.7305 0.4697 Bcc 0.0032 1.731 0.618 0.577 0.8496 0.2957 0.4368 Baa -0.0015 -0.199 -0.071 -0.066 -0.1705 0.7850 -0.5956 12 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 -0.0502 0.5967 0.8009 Bcc 0.0028 0.379 0.135 0.127 0.9841 0.1664 -0.0624 Baa -0.0010 -0.538 -0.192 -0.179 -0.0357 0.0716 0.9968 13 H(1) Bbb -0.0009 -0.506 -0.181 -0.169 -0.0156 0.9973 -0.0722 Bcc 0.0020 1.044 0.372 0.348 0.9992 0.0181 0.0345 Baa -0.0012 -0.625 -0.223 -0.209 -0.2710 0.9604 0.0650 14 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 0.2138 -0.0058 0.9769 Bcc 0.0022 1.163 0.415 0.388 0.9385 0.2786 -0.2038 Baa -0.0007 -0.370 -0.132 -0.123 0.1579 -0.6409 0.7512 15 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.3010 0.6934 0.6547 Bcc 0.0013 0.715 0.255 0.239 0.9405 0.3295 0.0834 Baa -0.8531 61.728 22.026 20.590 0.0566 -0.4717 0.8799 16 O(17) Bbb -0.7658 55.413 19.773 18.484 0.7086 0.6398 0.2974 Bcc 1.6189 -117.141 -41.799 -39.074 0.7033 -0.6067 -0.3705 Baa -1.5344 111.028 39.617 37.035 0.3551 -0.1530 0.9222 17 O(17) Bbb -1.4920 107.958 38.522 36.011 0.6157 0.7806 -0.1076 Bcc 3.0264 -218.986 -78.139 -73.046 0.7034 -0.6060 -0.3714 Baa -0.0059 0.425 0.152 0.142 0.2014 0.9091 0.3647 18 O(17) Bbb -0.0041 0.295 0.105 0.098 -0.1612 -0.3365 0.9278 Bcc 0.0100 -0.721 -0.257 -0.240 0.9662 -0.2456 0.0788 Baa -0.0039 0.283 0.101 0.095 0.0977 0.8784 0.4678 19 O(17) Bbb -0.0003 0.023 0.008 0.008 -0.3267 -0.4157 0.8488 Bcc 0.0042 -0.307 -0.109 -0.102 0.9401 -0.2358 0.2464 Baa -0.0032 -1.708 -0.609 -0.570 -0.4088 0.1619 0.8982 20 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.5638 0.8187 0.1090 Bcc 0.0063 3.353 1.196 1.118 0.7177 -0.5509 0.4260 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2315 -5.2161 -2.2587 -0.0002 0.0005 0.0006 Low frequencies --- 41.3696 74.8569 108.9593 Diagonal vibrational polarizability: 27.8991459 67.8228659 18.9165408 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 -- 41.2864 74.8360 108.9578 Red. masses -- 4.7757 2.6441 6.4977 Frc consts -- 0.0048 0.0087 0.0454 IR Inten -- 3.5370 0.3283 0.8823 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.20 -0.29 -0.02 -0.02 0.08 0.09 0.04 0.08 2 6 -0.05 0.08 -0.16 0.02 0.00 0.01 -0.02 0.04 0.22 3 1 -0.12 -0.08 -0.22 0.11 0.03 0.02 -0.22 0.04 0.24 4 1 -0.02 0.09 -0.11 -0.02 0.00 -0.06 0.08 0.04 0.41 5 6 0.04 0.10 0.01 0.01 -0.01 0.02 -0.04 0.04 0.09 6 1 0.08 0.24 0.05 -0.04 -0.02 0.03 -0.02 -0.04 0.06 7 6 0.03 0.09 0.00 0.02 -0.03 0.06 -0.08 0.06 0.03 8 1 0.06 0.19 0.01 0.04 -0.03 0.05 -0.14 0.07 0.05 9 6 0.07 -0.02 0.10 0.04 -0.06 0.05 -0.03 0.03 -0.05 10 1 0.12 0.01 0.25 -0.02 -0.05 0.30 0.03 0.04 -0.16 11 1 0.07 -0.18 0.08 0.21 -0.26 -0.01 -0.03 0.13 -0.04 12 6 0.06 0.03 0.07 -0.07 0.17 -0.20 -0.06 -0.15 -0.05 13 1 0.00 -0.01 -0.09 -0.05 0.14 -0.53 -0.10 -0.15 0.11 14 1 0.07 0.21 0.10 -0.23 0.46 -0.13 -0.09 -0.33 -0.08 15 1 0.10 -0.07 0.17 -0.02 0.08 -0.14 -0.03 -0.12 -0.19 16 8 0.09 -0.02 0.15 0.01 0.02 -0.03 -0.09 0.12 0.05 17 8 0.05 -0.23 0.12 0.10 0.02 -0.06 0.40 -0.21 -0.18 18 8 -0.04 0.08 -0.12 0.00 -0.04 0.07 -0.13 0.05 -0.02 19 8 -0.21 -0.09 -0.14 -0.11 -0.07 0.09 0.02 0.06 -0.05 20 1 -0.35 0.04 -0.23 -0.15 -0.04 0.03 0.07 0.02 0.00 4 5 6 A A A Frequencies -- 133.3633 180.4543 205.2247 Red. masses -- 3.2050 2.6321 1.5027 Frc consts -- 0.0336 0.0505 0.0373 IR Inten -- 2.1028 0.3557 1.0667 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.08 -0.10 0.11 -0.07 0.19 0.20 -0.01 -0.11 2 6 -0.01 0.07 -0.12 0.17 0.06 -0.03 0.05 -0.01 0.06 3 1 0.10 0.00 -0.16 0.48 0.15 -0.03 -0.18 -0.02 0.08 4 1 -0.06 0.13 -0.23 0.05 0.14 -0.28 0.18 0.02 0.30 5 6 -0.06 0.04 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.05 6 1 -0.11 0.10 0.04 0.00 0.00 0.01 0.07 -0.05 -0.07 7 6 -0.03 -0.02 0.05 -0.02 -0.08 -0.03 0.00 -0.03 -0.08 8 1 0.01 0.04 0.05 -0.04 -0.11 -0.03 0.00 -0.06 -0.09 9 6 0.01 -0.12 0.13 -0.10 0.03 -0.04 -0.02 -0.01 -0.05 10 1 0.03 -0.10 0.34 -0.20 -0.01 -0.13 -0.03 -0.01 -0.04 11 1 0.06 -0.33 0.08 -0.15 0.14 -0.01 -0.08 -0.03 -0.04 12 6 -0.05 -0.01 0.01 -0.02 0.15 0.08 0.05 0.05 0.05 13 1 -0.13 -0.08 -0.31 0.19 0.24 0.27 -0.16 -0.06 -0.29 14 1 -0.08 0.32 0.07 0.01 -0.06 0.04 0.25 0.50 0.10 15 1 0.03 -0.19 0.17 -0.18 0.37 0.01 0.12 -0.24 0.44 16 8 -0.08 0.06 0.03 -0.11 0.08 0.08 -0.05 0.03 0.01 17 8 -0.01 -0.02 -0.01 0.03 -0.06 0.00 -0.03 -0.05 -0.01 18 8 -0.09 -0.03 0.00 0.02 -0.07 -0.02 0.00 -0.03 -0.01 19 8 0.27 0.03 -0.07 0.01 -0.11 -0.04 -0.02 0.06 0.04 20 1 0.35 -0.02 0.11 -0.01 -0.09 -0.05 0.00 0.03 0.05 7 8 9 A A A Frequencies -- 223.2134 270.3533 279.4082 Red. masses -- 1.1888 2.3764 1.6056 Frc consts -- 0.0349 0.1023 0.0739 IR Inten -- 0.1167 4.9634 64.5113 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.15 0.48 -0.11 0.09 -0.15 0.13 0.00 -0.13 2 6 0.02 0.00 0.03 -0.06 -0.01 -0.08 0.06 0.00 -0.03 3 1 0.49 0.24 0.07 -0.07 -0.15 -0.13 0.02 -0.07 -0.06 4 1 -0.20 -0.07 -0.41 -0.07 -0.01 -0.10 0.09 0.10 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.07 -0.02 -0.03 0.01 6 1 0.01 -0.01 -0.01 -0.02 0.06 0.09 -0.04 -0.04 0.01 7 6 -0.01 0.02 -0.01 -0.02 -0.02 0.05 0.00 0.01 0.04 8 1 -0.03 0.03 -0.01 -0.10 -0.09 0.05 0.00 0.03 0.04 9 6 -0.01 0.01 -0.02 -0.07 0.12 -0.09 -0.01 0.03 0.04 10 1 0.02 0.02 -0.03 -0.11 0.08 -0.33 0.03 0.04 0.03 11 1 -0.02 0.02 -0.02 -0.10 0.35 -0.04 0.01 0.03 0.04 12 6 -0.01 -0.05 0.00 -0.04 -0.02 0.01 -0.06 -0.06 -0.02 13 1 -0.17 -0.12 -0.14 -0.34 -0.14 -0.20 -0.16 -0.09 -0.07 14 1 0.06 0.13 0.02 0.14 0.30 0.04 -0.11 -0.01 -0.01 15 1 0.08 -0.23 0.13 0.10 -0.32 0.29 0.02 -0.14 -0.05 16 8 0.03 -0.03 0.00 0.04 -0.01 0.02 -0.06 0.01 0.01 17 8 0.00 -0.03 0.01 0.11 0.12 0.03 -0.03 -0.02 -0.01 18 8 0.00 0.03 -0.01 0.01 -0.01 0.03 0.12 0.06 -0.01 19 8 -0.02 0.06 0.01 0.04 -0.15 -0.03 -0.04 0.02 0.03 20 1 0.00 0.03 -0.01 -0.05 -0.07 -0.03 0.48 -0.57 -0.50 10 11 12 A A A Frequencies -- 298.3815 326.5640 357.2120 Red. masses -- 2.0396 3.5000 4.2954 Frc consts -- 0.1070 0.2199 0.3229 IR Inten -- 58.9281 3.5478 4.8321 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.03 0.04 -0.35 0.05 0.28 0.42 -0.04 -0.06 2 6 -0.06 -0.02 -0.02 -0.18 0.05 0.09 0.16 0.13 0.05 3 1 -0.03 -0.02 -0.02 -0.12 0.20 0.14 0.10 0.17 0.07 4 1 -0.09 -0.10 -0.09 -0.25 -0.18 -0.04 0.25 0.36 0.23 5 6 0.03 0.01 0.01 -0.04 0.09 -0.04 -0.03 0.06 0.00 6 1 0.08 0.03 0.01 -0.07 0.05 -0.04 -0.11 0.01 -0.01 7 6 -0.02 -0.04 -0.05 0.06 0.02 0.03 -0.01 0.05 0.10 8 1 -0.05 -0.04 -0.04 0.10 -0.06 0.00 0.00 0.03 0.09 9 6 0.00 -0.06 -0.05 0.13 0.04 -0.07 0.00 0.10 0.00 10 1 -0.05 -0.07 -0.02 0.12 0.04 -0.12 -0.03 0.08 -0.16 11 1 -0.03 -0.08 -0.05 0.15 0.12 -0.06 0.01 0.27 0.03 12 6 0.07 0.06 0.03 0.18 0.02 -0.04 -0.02 0.03 0.00 13 1 0.20 0.11 0.09 0.16 0.02 -0.04 -0.09 0.01 -0.01 14 1 0.13 0.01 0.01 0.24 0.05 -0.05 -0.02 0.06 0.01 15 1 -0.05 0.18 0.07 0.16 0.01 0.02 0.03 -0.02 0.01 16 8 0.07 -0.01 0.02 -0.10 0.10 -0.01 0.18 -0.13 -0.15 17 8 0.08 0.07 0.04 -0.11 -0.10 -0.05 -0.11 -0.11 -0.05 18 8 -0.14 -0.06 -0.02 0.03 -0.01 0.07 -0.22 0.01 0.09 19 8 -0.05 0.08 0.03 0.05 -0.17 0.02 0.03 -0.09 -0.01 20 1 0.56 -0.56 -0.31 0.20 -0.35 -0.20 0.23 -0.30 -0.08 13 14 15 A A A Frequencies -- 408.0738 514.2357 626.0882 Red. masses -- 3.4618 3.3073 3.2751 Frc consts -- 0.3397 0.5153 0.7564 IR Inten -- 1.0290 15.8166 3.6006 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.10 -0.18 0.14 0.03 0.00 -0.14 0.22 0.01 2 6 0.07 -0.12 -0.07 -0.04 0.18 0.04 -0.05 0.10 0.03 3 1 0.23 -0.33 -0.18 0.02 0.22 0.05 -0.09 0.02 0.01 4 1 0.03 0.15 -0.16 -0.01 0.42 0.10 -0.07 0.02 0.01 5 6 -0.07 -0.14 0.15 -0.18 0.05 0.09 0.01 0.04 0.12 6 1 -0.21 -0.18 0.16 -0.23 0.12 0.13 -0.23 0.06 0.17 7 6 -0.02 0.02 0.13 -0.14 -0.03 0.01 0.09 -0.18 0.14 8 1 -0.16 0.12 0.19 -0.30 -0.10 0.03 0.04 0.03 0.21 9 6 0.13 0.05 -0.05 -0.04 -0.15 -0.12 0.02 -0.02 0.05 10 1 0.15 0.05 -0.15 0.04 -0.11 0.08 -0.20 -0.12 -0.45 11 1 0.21 0.20 -0.03 -0.02 -0.32 -0.15 0.05 0.52 0.14 12 6 0.19 0.04 -0.04 0.08 0.00 -0.01 -0.02 0.01 0.01 13 1 0.21 0.05 -0.05 0.26 0.06 0.01 -0.01 0.00 -0.13 14 1 0.27 0.09 -0.04 0.28 0.04 -0.03 -0.16 0.10 0.04 15 1 0.15 0.05 0.05 -0.11 0.12 0.19 0.02 -0.01 -0.04 16 8 -0.16 -0.06 0.00 0.03 -0.13 -0.02 0.05 0.04 -0.04 17 8 -0.01 0.02 -0.03 0.04 0.02 0.01 -0.05 -0.04 -0.03 18 8 -0.09 0.06 -0.01 0.16 0.05 -0.01 0.06 -0.16 -0.14 19 8 -0.03 0.07 -0.03 0.01 -0.01 0.00 -0.05 0.13 -0.05 20 1 -0.08 0.13 0.06 -0.07 0.05 -0.08 0.02 0.08 0.07 16 17 18 A A A Frequencies -- 654.1543 784.4192 846.8715 Red. masses -- 3.1853 1.7883 2.3896 Frc consts -- 0.8031 0.6483 1.0097 IR Inten -- 1.2248 3.3745 10.4337 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.27 -0.10 -0.08 0.21 -0.05 -0.21 0.43 -0.06 2 6 0.05 -0.08 0.01 -0.01 0.06 0.03 0.01 0.10 0.05 3 1 0.05 -0.44 -0.14 0.03 -0.11 -0.05 0.02 -0.19 -0.08 4 1 -0.05 -0.22 -0.17 -0.05 0.11 -0.06 -0.08 0.02 -0.14 5 6 0.15 0.03 0.17 0.03 0.00 0.10 0.15 0.04 0.09 6 1 0.03 -0.16 0.13 0.03 -0.06 0.07 0.32 -0.10 0.00 7 6 -0.07 0.02 0.05 0.00 0.01 -0.06 0.03 0.06 -0.10 8 1 -0.35 -0.02 0.10 -0.13 -0.03 -0.04 0.05 0.04 -0.11 9 6 -0.08 -0.10 -0.10 0.02 0.14 -0.01 0.01 -0.06 0.02 10 1 -0.03 -0.07 0.12 -0.02 0.17 0.50 0.11 -0.05 -0.29 11 1 -0.05 -0.28 -0.13 0.14 -0.35 -0.11 -0.25 0.17 0.10 12 6 -0.03 -0.01 0.01 0.00 0.04 0.00 -0.01 -0.03 0.04 13 1 0.07 0.03 0.08 -0.35 -0.05 0.28 0.19 0.02 -0.24 14 1 0.17 0.00 -0.02 0.16 -0.22 -0.07 -0.31 0.15 0.11 15 1 -0.17 0.07 0.19 0.22 -0.18 -0.06 -0.07 0.11 -0.09 16 8 0.11 0.16 -0.08 -0.03 -0.04 -0.02 -0.13 -0.15 -0.02 17 8 -0.10 -0.08 -0.07 -0.01 0.00 -0.02 0.00 0.02 -0.04 18 8 0.02 0.08 0.04 0.01 -0.12 -0.06 -0.01 0.03 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.03 0.03 20 1 -0.04 0.03 -0.05 0.03 -0.02 0.08 -0.02 -0.01 -0.02 19 20 21 A A A Frequencies -- 880.9836 952.5764 956.4394 Red. masses -- 2.2980 2.0432 2.1785 Frc consts -- 1.0508 1.0924 1.1741 IR Inten -- 8.7525 8.7471 18.4956 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.08 0.11 -0.10 0.05 0.08 0.07 0.10 -0.17 2 6 0.04 0.04 -0.03 0.05 0.00 -0.03 -0.07 0.03 0.08 3 1 -0.20 0.23 0.08 -0.15 0.12 0.04 0.24 -0.31 -0.11 4 1 0.10 -0.34 0.09 0.09 -0.32 0.05 -0.18 0.53 -0.14 5 6 0.11 0.04 -0.04 0.03 0.03 0.00 -0.06 -0.07 0.01 6 1 0.01 0.19 0.04 -0.03 0.13 0.05 0.09 -0.31 -0.11 7 6 0.10 -0.09 0.11 -0.12 -0.09 -0.01 0.11 -0.06 -0.06 8 1 0.17 -0.08 0.10 -0.31 -0.31 -0.02 0.32 -0.24 -0.15 9 6 -0.02 -0.03 -0.07 -0.04 0.05 0.07 0.00 -0.02 -0.02 10 1 -0.23 -0.08 0.13 -0.02 0.06 0.10 -0.16 -0.07 0.01 11 1 0.30 -0.12 -0.13 -0.30 -0.04 0.10 -0.03 -0.05 -0.02 12 6 -0.07 0.02 -0.02 0.14 0.01 0.00 -0.01 0.02 0.01 13 1 -0.16 0.01 0.28 0.00 -0.06 -0.19 -0.12 -0.02 0.05 14 1 0.35 -0.11 -0.10 -0.26 -0.03 0.04 -0.02 -0.06 -0.01 15 1 -0.14 -0.05 0.27 0.39 -0.09 -0.38 0.08 -0.06 -0.05 16 8 -0.09 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.04 0.01 17 8 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 18 8 -0.02 0.07 0.08 0.03 0.00 0.11 0.01 0.03 0.15 19 8 -0.02 0.04 -0.09 -0.03 0.04 -0.11 -0.03 0.05 -0.13 20 1 0.00 0.02 -0.06 0.02 0.01 -0.04 0.02 0.01 -0.06 22 23 24 A A A Frequencies -- 1014.2578 1037.0483 1077.8022 Red. masses -- 2.3785 1.9357 2.5763 Frc consts -- 1.4416 1.2266 1.7633 IR Inten -- 9.4650 2.2156 17.4877 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.21 0.03 -0.23 0.44 -0.04 0.21 -0.31 -0.04 2 6 -0.01 -0.05 -0.02 0.05 0.09 0.04 -0.03 -0.11 0.00 3 1 0.03 0.08 0.03 -0.11 -0.15 -0.05 0.21 -0.09 -0.02 4 1 0.03 -0.01 0.06 -0.04 -0.16 -0.14 0.00 0.20 0.04 5 6 0.01 0.06 0.04 -0.01 -0.10 -0.11 0.04 0.16 0.05 6 1 -0.03 0.15 0.08 0.14 -0.30 -0.21 0.24 0.25 0.05 7 6 -0.02 0.08 -0.02 -0.12 0.03 0.05 -0.01 0.13 0.01 8 1 -0.16 -0.12 -0.02 0.09 0.10 0.03 0.29 0.26 -0.02 9 6 0.12 0.06 -0.06 -0.05 0.05 0.08 -0.15 -0.02 0.10 10 1 0.58 0.20 0.01 0.14 0.11 0.05 -0.33 -0.08 -0.01 11 1 0.12 -0.06 -0.08 0.18 0.14 0.06 -0.13 0.12 0.12 12 6 -0.12 -0.04 0.07 0.02 -0.06 -0.08 0.08 -0.02 -0.12 13 1 0.20 0.06 -0.07 0.27 0.04 0.00 0.10 0.00 0.03 14 1 -0.16 0.20 0.12 0.33 0.08 -0.10 0.37 -0.06 -0.17 15 1 -0.37 0.20 0.19 -0.23 0.09 0.22 0.02 -0.04 0.08 16 8 -0.01 0.00 0.00 0.02 0.01 0.00 -0.03 -0.03 0.00 17 8 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 -0.03 18 8 0.05 -0.14 0.10 0.02 -0.06 0.02 0.04 -0.10 0.03 19 8 -0.04 0.04 -0.12 -0.01 0.01 -0.03 -0.02 0.01 -0.04 20 1 0.09 -0.05 0.07 0.04 -0.02 0.07 0.06 -0.04 0.07 25 26 27 A A A Frequencies -- 1127.6966 1145.4004 1154.0703 Red. masses -- 2.2376 1.9320 2.3532 Frc consts -- 1.6765 1.4934 1.8466 IR Inten -- 12.2350 3.2540 1.6726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.23 -0.04 0.19 -0.23 -0.07 0.00 -0.08 0.06 2 6 0.10 -0.07 0.07 -0.10 0.00 -0.01 -0.04 0.08 -0.07 3 1 0.03 -0.43 -0.07 0.17 0.11 0.01 -0.12 0.38 0.06 4 1 -0.01 -0.27 -0.16 -0.06 0.35 0.05 0.04 0.04 0.10 5 6 -0.12 0.14 -0.05 0.12 0.01 -0.02 0.08 -0.15 -0.01 6 1 -0.01 0.10 -0.09 0.54 -0.01 -0.10 0.13 -0.27 -0.06 7 6 -0.12 0.02 -0.03 -0.15 -0.13 -0.01 -0.04 0.18 0.04 8 1 0.12 0.08 -0.07 -0.23 -0.16 0.00 -0.24 0.39 0.15 9 6 0.12 -0.10 -0.01 0.08 0.00 0.07 0.02 -0.13 -0.05 10 1 -0.04 -0.16 -0.23 0.11 0.00 -0.07 -0.17 -0.19 -0.19 11 1 0.30 0.22 0.01 0.38 0.25 0.07 -0.04 0.08 0.00 12 6 -0.04 0.10 0.04 -0.03 0.03 -0.01 0.01 0.09 0.03 13 1 -0.39 0.00 0.21 -0.07 0.03 0.13 -0.34 -0.03 0.10 14 1 -0.03 -0.16 -0.01 0.11 -0.04 -0.04 -0.10 -0.17 0.00 15 1 0.19 -0.14 -0.03 -0.01 -0.04 0.09 0.24 -0.13 -0.10 16 8 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 0.00 17 8 0.01 0.00 0.01 -0.02 0.00 -0.04 0.00 -0.01 0.01 18 8 0.03 -0.02 0.02 0.00 0.05 -0.01 0.04 -0.07 0.06 19 8 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.04 20 1 0.01 -0.01 0.00 -0.04 0.03 -0.05 0.05 -0.04 0.10 28 29 30 A A A Frequencies -- 1197.8400 1233.8024 1282.8988 Red. masses -- 2.6753 4.0336 1.4814 Frc consts -- 2.2616 3.6177 1.4365 IR Inten -- 0.5430 8.6521 3.2744 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.03 -0.18 -0.06 0.08 0.04 -0.03 -0.10 0.11 2 6 -0.04 -0.03 0.08 0.03 0.02 0.01 0.00 0.01 -0.06 3 1 0.23 -0.28 -0.06 -0.07 -0.05 -0.01 -0.07 0.13 0.01 4 1 -0.13 0.25 -0.12 0.00 -0.07 -0.04 0.08 -0.08 0.10 5 6 0.07 0.09 -0.18 -0.09 -0.08 0.00 -0.02 0.01 0.09 6 1 0.18 -0.09 -0.28 0.60 0.39 0.07 0.27 -0.19 -0.03 7 6 -0.01 0.01 0.23 -0.01 0.02 0.07 -0.08 -0.03 0.00 8 1 -0.13 -0.01 0.25 0.33 0.09 0.02 0.67 0.15 -0.13 9 6 -0.05 0.02 -0.13 -0.03 0.01 -0.08 -0.04 0.02 -0.06 10 1 0.00 0.05 0.17 -0.01 0.03 0.09 -0.08 0.03 0.12 11 1 -0.09 -0.26 -0.17 0.08 -0.11 -0.12 0.39 -0.01 -0.14 12 6 0.05 -0.01 0.08 0.02 -0.01 0.05 0.03 -0.02 0.06 13 1 0.01 -0.05 -0.20 0.00 -0.03 -0.12 0.05 -0.04 -0.17 14 1 -0.33 0.05 0.14 -0.19 0.03 0.08 -0.16 0.06 0.10 15 1 0.10 0.06 -0.20 0.05 0.05 -0.12 0.04 0.07 -0.15 16 8 -0.04 -0.02 -0.03 0.11 -0.04 0.26 -0.01 0.02 -0.07 17 8 0.03 0.00 0.05 -0.10 0.06 -0.29 0.01 -0.02 0.05 18 8 0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.02 0.11 0.02 -0.01 0.05 -0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1320.4100 1345.2476 1388.4110 Red. masses -- 1.1771 1.3117 1.2740 Frc consts -- 1.2092 1.3986 1.4469 IR Inten -- 1.2796 2.3300 13.8344 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.05 0.02 0.05 0.07 -0.12 -0.08 0.16 -0.06 2 6 -0.01 0.01 -0.01 -0.02 0.00 0.05 0.01 -0.02 0.03 3 1 0.01 0.03 -0.01 0.09 -0.03 0.02 -0.01 0.06 0.06 4 1 0.01 -0.07 0.03 -0.08 0.11 -0.07 -0.04 0.17 -0.05 5 6 0.00 0.00 0.03 0.09 -0.05 -0.04 0.03 -0.09 -0.01 6 1 0.12 -0.08 -0.02 -0.43 0.39 0.22 0.00 0.55 0.23 7 6 -0.01 -0.01 0.07 -0.04 -0.06 -0.04 -0.04 0.05 0.01 8 1 0.36 -0.21 -0.06 0.19 0.54 0.05 0.17 -0.37 -0.14 9 6 -0.03 -0.04 0.00 -0.06 -0.01 -0.01 0.03 -0.01 0.00 10 1 0.65 0.14 -0.12 0.34 0.10 -0.04 -0.17 -0.06 0.01 11 1 -0.44 -0.09 0.06 0.15 0.00 -0.05 0.01 0.03 0.01 12 6 -0.01 0.07 -0.03 0.01 0.02 0.02 0.01 -0.01 0.00 13 1 -0.16 0.03 0.12 -0.03 0.00 -0.06 -0.04 -0.02 0.03 14 1 0.11 -0.14 -0.09 0.02 -0.06 0.00 -0.06 0.03 0.01 15 1 0.10 -0.10 0.04 0.10 -0.03 -0.09 -0.05 0.04 0.03 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.05 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 18 8 0.00 0.01 -0.03 0.00 0.00 0.03 0.01 0.03 -0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 20 1 0.03 -0.02 0.08 -0.05 0.03 -0.15 0.21 -0.16 0.50 34 35 36 A A A Frequencies -- 1396.4178 1403.5198 1413.6381 Red. masses -- 1.4001 1.4141 1.2640 Frc consts -- 1.6086 1.6413 1.4882 IR Inten -- 6.5423 5.9712 40.4583 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.07 0.00 -0.20 0.20 0.01 -0.08 0.04 0.02 2 6 -0.01 0.02 0.00 0.05 -0.05 0.01 0.02 -0.03 -0.01 3 1 0.03 -0.04 -0.03 -0.16 0.14 0.10 -0.08 0.06 0.04 4 1 0.00 -0.10 0.01 -0.01 0.22 -0.08 0.01 0.08 -0.02 5 6 0.01 0.02 0.00 -0.08 -0.03 0.01 -0.05 0.03 0.01 6 1 -0.21 -0.20 -0.04 0.54 0.36 0.04 0.22 -0.07 -0.07 7 6 0.07 0.05 -0.03 0.08 0.01 0.01 0.04 -0.09 -0.04 8 1 -0.19 -0.34 -0.07 -0.28 -0.03 0.08 -0.18 0.50 0.16 9 6 -0.14 -0.05 0.03 -0.07 -0.02 0.01 0.01 0.02 0.00 10 1 0.28 0.06 -0.05 0.23 0.06 -0.03 0.07 0.03 -0.05 11 1 0.61 0.18 -0.06 0.18 0.05 -0.02 -0.11 -0.10 0.00 12 6 0.01 0.02 0.03 0.00 0.02 0.01 -0.04 0.00 0.01 13 1 0.02 -0.01 -0.17 0.01 0.01 -0.07 0.15 0.06 -0.06 14 1 0.03 -0.12 0.00 0.03 -0.08 -0.01 0.17 -0.01 -0.03 15 1 0.13 -0.04 -0.12 0.07 -0.04 -0.03 0.09 -0.09 -0.10 16 8 0.00 -0.01 0.03 -0.02 0.02 -0.07 0.00 0.00 -0.01 17 8 0.00 0.01 -0.02 0.01 -0.01 0.04 0.00 0.00 0.01 18 8 0.00 0.02 -0.02 -0.01 -0.03 0.01 0.02 0.05 0.01 19 8 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.02 -0.02 20 1 0.13 -0.10 0.31 -0.14 0.11 -0.36 0.25 -0.20 0.60 37 38 39 A A A Frequencies -- 1420.7206 1426.1097 1489.6216 Red. masses -- 1.2962 1.2755 1.0688 Frc consts -- 1.5414 1.5284 1.3973 IR Inten -- 19.5266 5.9344 6.7200 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.38 0.14 0.06 -0.06 0.02 -0.15 -0.03 0.21 2 6 -0.03 0.13 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 3 1 0.03 -0.46 -0.22 0.03 -0.09 -0.04 0.04 -0.17 -0.09 4 1 -0.06 -0.45 -0.04 -0.01 -0.07 0.01 0.10 0.11 0.19 5 6 -0.03 -0.05 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 6 1 0.28 0.30 0.08 -0.02 0.09 0.04 -0.02 0.04 0.01 7 6 0.03 -0.01 -0.01 -0.02 0.04 0.02 0.01 -0.01 -0.01 8 1 -0.13 0.10 0.05 0.06 -0.17 -0.05 -0.02 0.05 0.01 9 6 -0.01 0.00 0.01 0.04 0.00 -0.01 0.01 -0.04 -0.05 10 1 0.01 0.00 -0.04 -0.14 -0.05 0.00 0.06 0.05 0.61 11 1 0.02 -0.04 -0.01 -0.08 -0.03 0.00 -0.17 0.58 0.10 12 6 0.02 0.00 -0.01 -0.12 0.01 0.06 0.00 0.01 0.00 13 1 -0.05 -0.02 0.04 0.44 0.15 -0.28 0.00 -0.01 -0.16 14 1 -0.07 0.02 0.01 0.52 -0.07 -0.05 0.00 -0.18 -0.03 15 1 -0.04 0.03 0.05 0.30 -0.24 -0.36 -0.04 0.00 0.10 16 8 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.03 -0.02 0.05 -0.06 0.05 -0.14 0.01 -0.01 0.04 40 41 42 A A A Frequencies -- 1495.5861 1503.5380 1506.4148 Red. masses -- 1.0564 1.0390 1.0495 Frc consts -- 1.3922 1.3839 1.4032 IR Inten -- 6.1067 7.2735 5.0679 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.17 0.55 -0.03 0.00 0.04 -0.25 0.23 -0.02 2 6 0.03 0.01 -0.03 0.00 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.27 -0.37 -0.14 0.00 -0.03 -0.01 0.63 -0.03 -0.10 4 1 0.11 0.42 0.16 0.02 0.02 0.03 0.27 -0.13 0.57 5 6 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 6 1 -0.10 0.01 0.00 0.01 0.00 0.00 0.05 0.08 0.01 7 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.01 -0.02 -0.01 -0.03 -0.01 0.01 -0.04 0.02 0.01 9 6 -0.01 0.01 0.02 0.00 -0.03 0.00 -0.01 0.01 0.01 10 1 0.01 -0.01 -0.24 0.08 0.00 0.05 0.00 -0.01 -0.14 11 1 0.07 -0.21 -0.04 -0.04 0.09 0.04 0.05 -0.12 -0.03 12 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 13 1 0.01 0.01 0.05 -0.39 -0.14 0.11 0.02 0.01 0.05 14 1 -0.03 0.03 0.01 0.40 0.42 0.03 -0.02 0.04 0.01 15 1 0.02 -0.02 0.01 -0.12 0.40 -0.53 0.02 -0.03 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 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 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.6294 3054.7960 3060.7337 Red. masses -- 1.0572 1.0380 1.0619 Frc consts -- 1.4233 5.7072 5.8610 IR Inten -- 7.3466 25.5822 14.4727 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.06 4 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.06 0.00 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.06 -0.22 9 6 -0.03 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.03 -0.06 10 1 0.07 0.02 0.16 0.00 0.01 0.00 -0.15 0.53 -0.06 11 1 0.04 0.17 0.00 -0.01 0.01 -0.07 0.13 -0.15 0.75 12 6 -0.02 -0.02 -0.04 0.03 0.00 -0.04 0.01 0.00 0.00 13 1 0.28 0.16 0.60 -0.14 0.42 -0.06 0.00 0.02 0.00 14 1 -0.20 0.50 0.09 0.11 -0.12 0.69 0.00 0.01 -0.02 15 1 0.27 -0.31 -0.10 -0.38 -0.33 -0.18 -0.08 -0.07 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3068.0405 3073.4630 3103.7907 Red. masses -- 1.0363 1.0824 1.0997 Frc consts -- 5.7472 6.0243 6.2415 IR Inten -- 10.4606 3.7701 6.5560 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.30 -0.27 0.02 0.02 0.01 -0.03 -0.03 -0.03 2 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.06 -0.22 0.56 0.00 0.01 -0.04 -0.01 0.03 -0.08 4 1 0.52 0.01 -0.26 -0.05 0.00 0.03 -0.04 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 6 1 0.00 0.00 0.00 -0.03 0.05 -0.12 0.04 -0.09 0.23 7 6 0.00 0.00 -0.01 -0.02 0.02 -0.07 0.00 0.00 0.01 8 1 0.02 -0.02 0.08 0.20 -0.22 0.88 -0.04 0.04 -0.17 9 6 0.00 0.00 0.01 0.01 -0.02 0.00 0.02 -0.06 0.05 10 1 0.00 -0.01 0.00 -0.09 0.30 -0.03 -0.19 0.68 -0.06 11 1 -0.02 0.02 -0.12 0.02 -0.02 0.07 -0.08 0.08 -0.51 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 13 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.07 -0.23 0.02 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 0.18 15 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.09 0.09 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3113.0956 3125.6502 3146.4306 Red. masses -- 1.0872 1.1015 1.1022 Frc consts -- 6.2082 6.3406 6.4289 IR Inten -- 6.0082 34.4636 16.2448 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.04 -0.04 0.01 0.01 0.01 -0.09 -0.09 -0.08 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 1 -0.01 0.06 -0.15 0.00 0.00 -0.01 0.01 -0.02 0.07 4 1 0.10 0.00 -0.05 0.03 0.00 -0.01 -0.20 0.00 0.10 5 6 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 -0.32 0.86 0.01 -0.02 0.05 0.00 0.00 0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.04 0.17 0.02 -0.01 0.06 0.00 0.00 -0.02 9 6 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 10 1 0.04 -0.14 0.01 0.04 -0.15 0.01 -0.05 0.16 -0.01 11 1 0.02 -0.02 0.12 0.04 -0.04 0.24 -0.01 0.01 -0.08 12 6 0.01 0.00 0.01 -0.05 -0.02 -0.07 0.00 -0.09 0.01 13 1 -0.02 0.07 -0.01 0.03 -0.13 0.00 -0.26 0.77 -0.09 14 1 -0.01 0.01 -0.09 0.08 -0.11 0.61 -0.03 0.02 -0.20 15 1 -0.05 -0.05 -0.02 0.50 0.44 0.22 0.30 0.25 0.14 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.6992 3154.8725 3837.7662 Red. masses -- 1.1026 1.1021 1.0683 Frc consts -- 6.4404 6.4630 9.2709 IR Inten -- 16.7987 9.1470 47.1361 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.17 0.48 0.45 0.39 0.00 0.00 0.00 2 6 -0.07 -0.03 0.05 -0.05 -0.02 -0.08 0.00 0.00 0.00 3 1 -0.06 0.17 -0.44 0.05 -0.23 0.55 0.00 0.00 0.00 4 1 0.68 -0.01 -0.34 0.05 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 0.05 -0.13 0.03 -0.06 0.16 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.09 -0.01 -0.02 0.08 -0.01 0.00 0.00 0.00 11 1 -0.01 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.07 0.21 -0.02 -0.02 0.06 -0.01 0.00 0.00 0.00 14 1 -0.01 0.01 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 15 1 0.07 0.06 0.03 0.02 0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 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 0.04 0.05 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 -0.71 0.11 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 801.835191558.797201919.48088 X 0.99966 0.00340 -0.02598 Y -0.00335 0.99999 0.00214 Z 0.02599 -0.00205 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10802 0.05556 0.04512 Rotational constants (GHZ): 2.25076 1.15778 0.94022 Zero-point vibrational energy 436053.9 (Joules/Mol) 104.21938 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.40 107.67 156.77 191.88 259.63 (Kelvin) 295.27 321.15 388.98 402.01 429.30 469.85 513.95 587.13 739.87 900.80 941.18 1128.60 1218.46 1267.54 1370.54 1376.10 1459.29 1492.08 1550.72 1622.50 1647.97 1660.45 1723.42 1775.16 1845.80 1899.77 1935.51 1997.61 2009.13 2019.35 2033.91 2044.10 2051.85 2143.23 2151.81 2163.25 2167.39 2174.89 4395.16 4403.71 4414.22 4422.02 4465.66 4479.04 4497.11 4527.01 4530.27 4539.15 5521.68 Zero-point correction= 0.166084 (Hartree/Particle) Thermal correction to Energy= 0.177060 Thermal correction to Enthalpy= 0.178004 Thermal correction to Gibbs Free Energy= 0.128696 Sum of electronic and zero-point Energies= -497.696434 Sum of electronic and thermal Energies= -497.685459 Sum of electronic and thermal Enthalpies= -497.684514 Sum of electronic and thermal Free Energies= -497.733822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.107 38.322 103.777 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.263 Vibrational 109.329 32.361 32.523 Vibration 1 0.594 1.981 5.196 Vibration 2 0.599 1.966 4.022 Vibration 3 0.606 1.942 3.287 Vibration 4 0.613 1.920 2.897 Vibration 5 0.629 1.866 2.324 Vibration 6 0.640 1.832 2.086 Vibration 7 0.649 1.806 1.933 Vibration 8 0.674 1.728 1.594 Vibration 9 0.680 1.712 1.537 Vibration 10 0.691 1.677 1.426 Vibration 11 0.710 1.622 1.277 Vibration 12 0.732 1.560 1.134 Vibration 13 0.773 1.453 0.933 Vibration 14 0.869 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.637056D-59 -59.195822 -136.303418 Total V=0 0.157551D+18 17.197422 39.598527 Vib (Bot) 0.931106D-73 -73.031001 -168.160094 Vib (Bot) 1 0.501091D+01 0.699916 1.611617 Vib (Bot) 2 0.275406D+01 0.439974 1.013077 Vib (Bot) 3 0.188015D+01 0.274192 0.631351 Vib (Bot) 4 0.152734D+01 0.183936 0.423529 Vib (Bot) 5 0.111285D+01 0.046438 0.106928 Vib (Bot) 6 0.969632D+00 -0.013393 -0.030838 Vib (Bot) 7 0.884963D+00 -0.053075 -0.122209 Vib (Bot) 8 0.714719D+00 -0.145864 -0.335865 Vib (Bot) 9 0.688318D+00 -0.162211 -0.373504 Vib (Bot) 10 0.637941D+00 -0.195220 -0.449510 Vib (Bot) 11 0.573362D+00 -0.241571 -0.556237 Vib (Bot) 12 0.514065D+00 -0.288982 -0.665406 Vib (Bot) 13 0.434178D+00 -0.362332 -0.834300 Vib (Bot) 14 0.315547D+00 -0.500937 -1.153449 Vib (V=0) 0.230273D+04 3.362243 7.741850 Vib (V=0) 1 0.553579D+01 0.743180 1.711235 Vib (V=0) 2 0.329908D+01 0.518393 1.193645 Vib (V=0) 3 0.244550D+01 0.388367 0.894249 Vib (V=0) 4 0.210710D+01 0.323685 0.745313 Vib (V=0) 5 0.172002D+01 0.235533 0.542335 Vib (V=0) 6 0.159096D+01 0.201658 0.464336 Vib (V=0) 7 0.151644D+01 0.180827 0.416369 Vib (V=0) 8 0.137225D+01 0.137434 0.316453 Vib (V=0) 9 0.135075D+01 0.130576 0.300663 Vib (V=0) 10 0.131054D+01 0.117449 0.270436 Vib (V=0) 11 0.126075D+01 0.100630 0.231709 Vib (V=0) 12 0.121712D+01 0.085334 0.196488 Vib (V=0) 13 0.116220D+01 0.065281 0.150316 Vib (V=0) 14 0.109124D+01 0.037922 0.087318 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.554467D+06 5.743876 13.225762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000242 -0.000001120 -0.000001885 2 6 -0.000000267 0.000001321 -0.000003456 3 1 0.000000643 0.000000083 0.000002269 4 1 0.000003804 0.000002351 -0.000001715 5 6 -0.000001307 -0.000000323 0.000000914 6 1 0.000001919 0.000003180 -0.000001526 7 6 -0.000005669 -0.000001423 0.000000737 8 1 0.000000672 -0.000000651 0.000002371 9 6 -0.000001690 -0.000000189 0.000001128 10 1 -0.000000445 -0.000001473 -0.000000359 11 1 -0.000000074 0.000000534 -0.000003061 12 6 0.000002108 0.000000736 -0.000000663 13 1 -0.000001213 0.000000810 -0.000000842 14 1 0.000000676 -0.000003524 0.000001733 15 1 -0.000003685 -0.000003268 -0.000003076 16 8 0.000003250 0.000005199 0.000006604 17 8 -0.000003277 0.000000082 -0.000002555 18 8 0.000002746 -0.000002158 0.000001755 19 8 -0.000003324 -0.000008101 0.000003268 20 1 0.000004890 0.000007933 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008101 RMS 0.000002805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010478 RMS 0.000002901 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 --- 0.00148 0.00184 0.00220 0.00309 0.00731 Eigenvalues --- 0.00895 0.01406 0.03494 0.03664 0.03871 Eigenvalues --- 0.04290 0.04441 0.04543 0.04557 0.04599 Eigenvalues --- 0.05447 0.05588 0.06298 0.06814 0.07230 Eigenvalues --- 0.10712 0.12321 0.12426 0.13257 0.14378 Eigenvalues --- 0.14500 0.16053 0.16813 0.18618 0.19181 Eigenvalues --- 0.19660 0.19734 0.21159 0.25717 0.28374 Eigenvalues --- 0.28706 0.29962 0.31440 0.31877 0.32668 Eigenvalues --- 0.33641 0.33826 0.33865 0.34179 0.34376 Eigenvalues --- 0.34445 0.34721 0.34994 0.35058 0.35123 Eigenvalues --- 0.35721 0.45244 0.52811 0.53306 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 0.00000 0.00000 0.00001 0.00001 2.05612 R2 2.05768 0.00000 0.00000 0.00001 0.00001 2.05769 R3 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R4 2.86158 0.00000 0.00000 0.00000 0.00000 2.86158 R5 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R6 2.88458 0.00000 0.00000 0.00001 0.00001 2.88459 R7 2.75784 0.00000 0.00000 0.00003 0.00003 2.75787 R8 2.06609 0.00000 0.00000 0.00001 0.00001 2.06610 R9 2.88272 0.00000 0.00000 0.00000 0.00000 2.88273 R10 2.68170 0.00000 0.00000 0.00000 0.00000 2.68170 R11 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R12 2.06322 0.00000 0.00000 0.00001 0.00001 2.06323 R13 2.87711 0.00000 0.00000 0.00001 0.00001 2.87712 R14 2.05617 0.00000 0.00000 0.00001 0.00001 2.05617 R15 2.06182 0.00000 0.00000 0.00001 0.00001 2.06183 R16 2.05851 0.00000 0.00000 0.00001 0.00001 2.05852 R17 2.45752 0.00000 0.00000 -0.00001 -0.00001 2.45750 R18 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R19 1.81838 0.00001 0.00000 0.00002 0.00002 1.81840 A1 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A2 1.88715 0.00000 0.00000 0.00000 0.00000 1.88716 A3 1.92290 0.00000 0.00000 0.00002 0.00002 1.92292 A4 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A5 1.93735 0.00000 0.00000 -0.00002 -0.00002 1.93734 A6 1.91663 0.00000 0.00000 -0.00001 -0.00001 1.91662 A7 1.93378 0.00000 0.00000 0.00000 0.00000 1.93378 A8 1.99843 0.00001 0.00000 0.00004 0.00004 1.99847 A9 1.91916 0.00000 0.00000 -0.00001 -0.00001 1.91915 A10 1.91004 0.00000 0.00000 0.00001 0.00001 1.91005 A11 1.77845 0.00000 0.00000 -0.00001 -0.00001 1.77843 A12 1.91122 -0.00001 0.00000 -0.00003 -0.00003 1.91118 A13 1.89075 0.00000 0.00000 -0.00001 -0.00001 1.89074 A14 1.96622 0.00001 0.00000 0.00005 0.00005 1.96627 A15 1.94580 -0.00001 0.00000 -0.00006 -0.00006 1.94574 A16 1.91806 0.00000 0.00000 0.00001 0.00001 1.91806 A17 1.76821 0.00000 0.00000 0.00000 0.00000 1.76822 A18 1.96330 0.00000 0.00000 0.00000 0.00000 1.96331 A19 1.88732 0.00000 0.00000 0.00001 0.00001 1.88733 A20 1.90596 0.00000 0.00000 0.00000 0.00000 1.90596 A21 1.96605 0.00000 0.00000 -0.00001 -0.00001 1.96604 A22 1.86730 0.00000 0.00000 0.00000 0.00000 1.86731 A23 1.91247 0.00000 0.00000 -0.00001 -0.00001 1.91246 A24 1.92183 0.00000 0.00000 0.00001 0.00001 1.92183 A25 1.93836 0.00000 0.00000 0.00000 0.00000 1.93836 A26 1.93767 0.00000 0.00000 -0.00001 -0.00001 1.93767 A27 1.92845 0.00000 0.00000 0.00001 0.00001 1.92845 A28 1.88236 0.00000 0.00000 0.00001 0.00001 1.88237 A29 1.89053 0.00000 0.00000 -0.00001 -0.00001 1.89052 A30 1.88461 0.00000 0.00000 0.00000 0.00000 1.88461 A31 1.96328 0.00000 0.00000 -0.00001 -0.00001 1.96327 A32 1.89895 -0.00001 0.00000 -0.00002 -0.00002 1.89894 A33 1.75527 0.00001 0.00000 0.00002 0.00002 1.75530 D1 -0.95552 0.00000 0.00000 -0.00014 -0.00014 -0.95566 D2 1.21487 0.00000 0.00000 -0.00009 -0.00009 1.21477 D3 -2.90808 0.00000 0.00000 -0.00012 -0.00012 -2.90820 D4 -3.06424 0.00000 0.00000 -0.00014 -0.00014 -3.06438 D5 -0.89386 0.00000 0.00000 -0.00009 -0.00009 -0.89395 D6 1.26638 0.00000 0.00000 -0.00012 -0.00012 1.26627 D7 1.12127 0.00000 0.00000 -0.00013 -0.00013 1.12114 D8 -2.99153 0.00000 0.00000 -0.00008 -0.00008 -2.99161 D9 -0.83129 0.00000 0.00000 -0.00011 -0.00011 -0.83139 D10 1.09671 0.00000 0.00000 0.00002 0.00002 1.09673 D11 -1.02892 0.00000 0.00000 -0.00001 -0.00001 -1.02893 D12 3.02773 0.00000 0.00000 -0.00001 -0.00001 3.02772 D13 -3.00354 0.00000 0.00000 0.00006 0.00006 -3.00348 D14 1.15402 0.00000 0.00000 0.00003 0.00003 1.15405 D15 -1.07252 0.00000 0.00000 0.00003 0.00003 -1.07249 D16 -1.06777 0.00000 0.00000 0.00004 0.00004 -1.06773 D17 3.08979 0.00000 0.00000 0.00000 0.00000 3.08979 D18 0.86325 0.00000 0.00000 0.00001 0.00001 0.86325 D19 -1.07544 0.00000 0.00000 -0.00005 -0.00005 -1.07550 D20 -3.12712 0.00000 0.00000 -0.00004 -0.00004 -3.12717 D21 1.13477 0.00000 0.00000 -0.00004 -0.00004 1.13473 D22 1.08897 0.00000 0.00000 0.00001 0.00001 1.08898 D23 -0.93704 0.00000 0.00000 0.00000 0.00000 -0.93703 D24 -3.07811 0.00000 0.00000 0.00000 0.00000 -3.07811 D25 -1.02111 0.00000 0.00000 -0.00002 -0.00002 -1.02113 D26 -3.04712 0.00000 0.00000 -0.00003 -0.00003 -3.04715 D27 1.09499 0.00000 0.00000 -0.00003 -0.00003 1.09496 D28 -2.97694 0.00000 0.00000 -0.00002 -0.00002 -2.97697 D29 1.28023 0.00000 0.00000 -0.00003 -0.00003 1.28020 D30 -0.86084 0.00000 0.00000 -0.00004 -0.00004 -0.86088 D31 1.12804 0.00000 0.00000 0.00000 0.00000 1.12804 D32 3.13608 0.00000 0.00000 -0.00003 -0.00003 3.13605 D33 -1.10007 0.00000 0.00000 -0.00002 -0.00002 -1.10009 D34 1.08708 0.00000 0.00000 -0.00013 -0.00013 1.08695 D35 -1.00716 0.00000 0.00000 -0.00014 -0.00014 -1.00730 D36 -3.09770 0.00000 0.00000 -0.00013 -0.00013 -3.09783 D37 -3.09438 0.00000 0.00000 -0.00013 -0.00013 -3.09452 D38 1.09455 0.00000 0.00000 -0.00014 -0.00014 1.09441 D39 -0.99598 0.00000 0.00000 -0.00014 -0.00014 -0.99612 D40 -1.04506 0.00000 0.00000 -0.00013 -0.00013 -1.04519 D41 -3.13931 0.00000 0.00000 -0.00014 -0.00014 -3.13945 D42 1.05334 0.00000 0.00000 -0.00013 -0.00013 1.05321 D43 -2.05952 0.00000 0.00000 0.00000 0.00000 -2.05951 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.961063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5143 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0894 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5265 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4594 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5255 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4191 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5225 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0881 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3005 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4293 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9878 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1257 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1741 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6718 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0022 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8146 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7974 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.5019 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.9596 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4373 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.8974 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.5047 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3318 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6559 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.4862 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.8966 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.3112 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.4891 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.1356 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2035 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.6462 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9885 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5762 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1126 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0598 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0205 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.492 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.851 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3193 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9804 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.4876 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.8021 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.5697 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.7472 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 69.6067 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -166.6208 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.568 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.2141 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 72.5584 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.2442 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -171.4019 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -47.6294 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.8368 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -58.9525 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 173.4759 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -172.0901 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.1205 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -61.451 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.1786 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.0321 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 49.4605 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.6184 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -179.171 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.0175 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 62.3935 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -53.6882 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.3626 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -58.5054 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -174.5871 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 62.7385 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -170.5664 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 73.3519 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -49.3224 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 64.6322 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 179.6841 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -63.0294 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.2852 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -57.7062 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -177.485 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.2952 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.7133 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.0654 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.8778 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.8692 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.352 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 2 days 15 hours 34 minutes 53.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 03:05:57 2017.