Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204121/Gau-30659.inp" -scrdir="/scratch/8204121/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30664. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p266.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 0.13266 2.70935 -0.65017 6 -0.75981 2.2968 -0.16943 1 -0.76561 2.62179 0.87725 1 -1.64686 2.70422 -0.66419 6 -0.74857 0.77028 -0.25988 1 -0.83716 0.44881 -1.3046 6 0.52392 0.16928 0.37263 1 0.60827 0.54335 1.40482 6 1.76001 0.48129 -0.40455 1 1.66818 0.65344 -1.47575 6 3.11157 0.18777 0.15389 1 3.15716 0.38165 1.23345 1 3.88997 0.78175 -0.3402 1 3.37809 -0.87394 0.01444 8 -1.9423 0.3658 0.43648 8 -2.3263 -0.97401 0.00455 1 -3.17016 -0.77493 -0.44035 8 0.39834 -1.24916 0.64662 8 0.24447 -1.965 -0.61139 1 -0.73092 -2.04903 -0.62075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5292 estimate D2E/DX2 ! ! R5 R(5,6) 1.0966 estimate D2E/DX2 ! ! R6 R(5,7) 1.5429 estimate D2E/DX2 ! ! R7 R(5,15) 1.44 estimate D2E/DX2 ! ! R8 R(7,8) 1.1011 estimate D2E/DX2 ! ! R9 R(7,9) 1.4931 estimate D2E/DX2 ! ! R10 R(7,18) 1.4501 estimate D2E/DX2 ! ! R11 R(9,10) 1.0888 estimate D2E/DX2 ! ! R12 R(9,11) 1.4916 estimate D2E/DX2 ! ! R13 R(11,12) 1.0978 estimate D2E/DX2 ! ! R14 R(11,13) 1.0967 estimate D2E/DX2 ! ! R15 R(11,14) 1.1035 estimate D2E/DX2 ! ! R16 R(15,16) 1.4591 estimate D2E/DX2 ! ! R17 R(16,17) 0.9745 estimate D2E/DX2 ! ! R18 R(18,19) 1.4556 estimate D2E/DX2 ! ! R19 R(19,20) 0.9791 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1815 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.787 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1393 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4861 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6419 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5393 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3873 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.7561 estimate D2E/DX2 ! ! A9 A(2,5,15) 104.223 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0586 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.1426 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.0891 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.3685 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.8301 estimate D2E/DX2 ! ! A15 A(5,7,18) 112.7715 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.7038 estimate D2E/DX2 ! ! A17 A(8,7,18) 99.3126 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.9906 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.3804 estimate D2E/DX2 ! ! A20 A(7,9,11) 120.9418 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.4165 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.7814 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.5845 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.1538 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.5365 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5089 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.0217 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.447 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.1047 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.0814 estimate D2E/DX2 ! ! A31 A(18,19,20) 98.9624 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.7088 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 57.1302 estimate D2E/DX2 ! ! D3 D(1,2,5,15) 178.3851 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.7336 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -62.4274 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 58.8275 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.537 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 177.376 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -61.3691 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 54.5845 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -68.3694 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 163.5081 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 177.6105 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 54.6565 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -73.4659 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -61.9963 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 175.0498 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 46.9273 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 158.4845 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 41.0175 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -80.4823 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -27.5584 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 169.7911 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -149.2014 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 48.1481 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 100.9709 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -61.6796 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 64.4046 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 178.9345 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -64.1556 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -37.5564 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -159.3091 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 81.3084 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 159.7992 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 38.0465 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -81.336 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -114.2502 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -97.2308 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.132655 2.709346 -0.650174 2 6 0 -0.759813 2.296797 -0.169430 3 1 0 -0.765606 2.621794 0.877253 4 1 0 -1.646859 2.704219 -0.664187 5 6 0 -0.748570 0.770280 -0.259875 6 1 0 -0.837164 0.448812 -1.304600 7 6 0 0.523922 0.169276 0.372630 8 1 0 0.608265 0.543350 1.404819 9 6 0 1.760006 0.481286 -0.404554 10 1 0 1.668181 0.653443 -1.475746 11 6 0 3.111574 0.187771 0.153893 12 1 0 3.157161 0.381647 1.233449 13 1 0 3.889968 0.781754 -0.340196 14 1 0 3.378094 -0.873941 0.014443 15 8 0 -1.942301 0.365803 0.436483 16 8 0 -2.326303 -0.974008 0.004551 17 1 0 -3.170164 -0.774926 -0.440349 18 8 0 0.398340 -1.249158 0.646617 19 8 0 0.244473 -1.965003 -0.611394 20 1 0 -0.730920 -2.049034 -0.620754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094445 0.000000 3 H 1.774140 1.095994 0.000000 4 H 1.779577 1.094362 1.777481 0.000000 5 C 2.165379 1.529235 2.172891 2.170371 0.000000 6 H 2.545356 2.170171 3.080171 2.480443 1.096650 7 C 2.766075 2.543256 2.816447 3.494741 1.542888 8 H 3.023366 2.724789 2.546719 3.746428 2.159561 9 C 2.769991 3.114619 3.550144 4.076220 2.529309 10 H 2.695579 3.209709 3.915907 3.981683 2.707892 11 C 3.984824 4.420426 4.634678 5.444672 3.925714 12 H 4.256037 4.580235 4.531361 5.663389 4.199498 13 H 4.234277 4.893361 5.151922 5.870034 4.639248 14 H 4.880014 5.216288 5.489522 6.205958 4.450626 15 O 3.313376 2.343960 2.582322 2.601336 1.439969 16 O 4.476856 3.630747 4.015866 3.799764 2.366792 17 H 4.805496 3.913907 4.365281 3.804604 2.878255 18 O 4.173968 3.818514 4.048732 4.640069 2.493042 19 O 4.675847 4.400780 4.926970 5.038011 2.931121 20 H 4.836198 4.369299 4.905289 4.840893 2.842372 6 7 8 9 10 6 H 0.000000 7 C 2.178026 0.000000 8 H 3.072321 1.101117 0.000000 9 C 2.748896 1.493074 2.145738 0.000000 10 H 2.519508 2.227160 3.071351 1.088817 0.000000 11 C 4.217568 2.596946 2.820959 1.491560 2.226198 12 H 4.732952 2.778499 2.559763 2.155232 3.103332 13 H 4.835980 3.494784 3.724445 2.152013 2.498455 14 H 4.610634 3.059885 3.407904 2.151838 2.734478 15 O 2.063877 2.474865 2.733969 3.798389 4.095722 16 O 2.440457 3.092954 3.588149 4.356968 4.560239 17 H 2.772608 3.898554 4.406702 5.087821 5.149939 18 O 2.866500 1.450102 1.957556 2.439986 3.120386 19 O 2.734406 2.366758 3.238718 2.885126 3.103274 20 H 2.591943 2.735387 3.552016 3.557242 3.713500 11 12 13 14 15 11 C 0.000000 12 H 1.097774 0.000000 13 H 1.096739 1.781418 0.000000 14 H 1.103500 1.763884 1.768929 0.000000 15 O 5.064899 5.161387 5.898441 5.479205 0.000000 16 O 5.562602 5.780689 6.468661 5.705283 1.459149 17 H 6.382800 6.646375 7.230404 6.564779 1.891493 18 O 3.109531 3.258065 4.158109 3.069099 2.851466 19 O 3.666111 4.170607 4.572511 3.376636 3.363433 20 H 4.513107 4.946054 5.426295 4.320685 2.901143 16 17 18 19 20 16 O 0.000000 17 H 0.974511 0.000000 18 O 2.812763 3.760400 0.000000 19 O 2.823181 3.620122 1.455576 0.000000 20 H 2.022853 2.757863 1.876502 0.979051 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 -0.132655 2.709346 0.650174 2 6 0 0.759813 2.296797 0.169430 3 1 0 0.765606 2.621794 -0.877253 4 1 0 1.646859 2.704219 0.664187 5 6 0 0.748570 0.770280 0.259875 6 1 0 0.837164 0.448812 1.304600 7 6 0 -0.523922 0.169276 -0.372630 8 1 0 -0.608265 0.543350 -1.404819 9 6 0 -1.760006 0.481286 0.404554 10 1 0 -1.668181 0.653443 1.475746 11 6 0 -3.111574 0.187771 -0.153893 12 1 0 -3.157161 0.381647 -1.233449 13 1 0 -3.889968 0.781754 0.340196 14 1 0 -3.378094 -0.873941 -0.014443 15 8 0 1.942301 0.365803 -0.436483 16 8 0 2.326303 -0.974008 -0.004551 17 1 0 3.170164 -0.774926 0.440349 18 8 0 -0.398340 -1.249158 -0.646617 19 8 0 -0.244473 -1.965003 0.611394 20 1 0 0.730920 -2.049034 0.620754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1314012 1.2457394 0.8686027 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 504.6287680962 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 = 504.6172925597 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-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) = -497.833574871 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.32812 -19.32620 -19.30455 -19.29274 -10.35615 Alpha occ. eigenvalues -- -10.34711 -10.30440 -10.29443 -10.28343 -1.23414 Alpha occ. eigenvalues -- -1.20599 -1.03817 -1.00011 -0.89139 -0.85381 Alpha occ. eigenvalues -- -0.78345 -0.71129 -0.67936 -0.63837 -0.60287 Alpha occ. eigenvalues -- -0.59277 -0.56279 -0.55878 -0.52451 -0.52042 Alpha occ. eigenvalues -- -0.50010 -0.49136 -0.48509 -0.47962 -0.46785 Alpha occ. eigenvalues -- -0.44857 -0.43459 -0.40602 -0.37923 -0.37518 Alpha occ. eigenvalues -- -0.34912 -0.28792 Alpha virt. eigenvalues -- 0.02549 0.03146 0.03784 0.03936 0.05292 Alpha virt. eigenvalues -- 0.05414 0.05808 0.06137 0.06827 0.07355 Alpha virt. eigenvalues -- 0.07637 0.08216 0.09436 0.10423 0.11052 Alpha virt. eigenvalues -- 0.11531 0.11734 0.11942 0.12411 0.12767 Alpha virt. eigenvalues -- 0.13247 0.13928 0.14040 0.14987 0.15247 Alpha virt. eigenvalues -- 0.15611 0.15902 0.16547 0.16783 0.17174 Alpha virt. eigenvalues -- 0.17637 0.18996 0.19458 0.20135 0.20368 Alpha virt. eigenvalues -- 0.20855 0.21622 0.22291 0.22629 0.22860 Alpha virt. eigenvalues -- 0.23312 0.23984 0.24609 0.24719 0.25506 Alpha virt. eigenvalues -- 0.25910 0.26953 0.27137 0.27677 0.27939 Alpha virt. eigenvalues -- 0.28756 0.29220 0.29817 0.30562 0.30707 Alpha virt. eigenvalues -- 0.30803 0.31577 0.32160 0.32469 0.32991 Alpha virt. eigenvalues -- 0.33540 0.34394 0.34528 0.35044 0.35525 Alpha virt. eigenvalues -- 0.36020 0.36649 0.37154 0.37650 0.37903 Alpha virt. eigenvalues -- 0.38371 0.39065 0.39266 0.39618 0.40051 Alpha virt. eigenvalues -- 0.40430 0.40941 0.41151 0.41674 0.42311 Alpha virt. eigenvalues -- 0.42760 0.43253 0.44216 0.44302 0.44884 Alpha virt. eigenvalues -- 0.45078 0.45452 0.45733 0.46305 0.46967 Alpha virt. eigenvalues -- 0.47556 0.47924 0.48110 0.48660 0.49229 Alpha virt. eigenvalues -- 0.50126 0.50586 0.51138 0.51651 0.52249 Alpha virt. eigenvalues -- 0.53165 0.53399 0.53981 0.54607 0.54757 Alpha virt. eigenvalues -- 0.55993 0.56423 0.57078 0.57354 0.57550 Alpha virt. eigenvalues -- 0.57750 0.58610 0.59268 0.59874 0.60744 Alpha virt. eigenvalues -- 0.61251 0.62820 0.63188 0.63320 0.65346 Alpha virt. eigenvalues -- 0.66245 0.66344 0.66444 0.67293 0.68124 Alpha virt. eigenvalues -- 0.69397 0.71176 0.71811 0.72705 0.73563 Alpha virt. eigenvalues -- 0.74374 0.74483 0.75043 0.75530 0.76217 Alpha virt. eigenvalues -- 0.76951 0.77462 0.78511 0.78562 0.78890 Alpha virt. eigenvalues -- 0.80339 0.80592 0.81367 0.82521 0.82991 Alpha virt. eigenvalues -- 0.83538 0.83918 0.84551 0.85285 0.85933 Alpha virt. eigenvalues -- 0.86114 0.86389 0.87509 0.88002 0.88672 Alpha virt. eigenvalues -- 0.88878 0.90748 0.91053 0.91498 0.92214 Alpha virt. eigenvalues -- 0.92394 0.92830 0.93609 0.94824 0.94968 Alpha virt. eigenvalues -- 0.95442 0.96559 0.97261 0.97650 0.98506 Alpha virt. eigenvalues -- 0.98846 0.99125 0.99838 1.00308 1.00677 Alpha virt. eigenvalues -- 1.01653 1.02993 1.03772 1.03867 1.04047 Alpha virt. eigenvalues -- 1.04919 1.05853 1.06573 1.07129 1.07492 Alpha virt. eigenvalues -- 1.08543 1.08651 1.08851 1.10165 1.10745 Alpha virt. eigenvalues -- 1.11877 1.12640 1.12846 1.13286 1.13748 Alpha virt. eigenvalues -- 1.14414 1.15121 1.15729 1.16723 1.17518 Alpha virt. eigenvalues -- 1.17845 1.18802 1.19541 1.20434 1.20960 Alpha virt. eigenvalues -- 1.21877 1.22403 1.23932 1.24559 1.24989 Alpha virt. eigenvalues -- 1.25592 1.26447 1.26872 1.27732 1.28051 Alpha virt. eigenvalues -- 1.29352 1.29875 1.30800 1.31555 1.32227 Alpha virt. eigenvalues -- 1.32853 1.34843 1.35271 1.35934 1.36911 Alpha virt. eigenvalues -- 1.37273 1.38462 1.38598 1.39699 1.40355 Alpha virt. eigenvalues -- 1.40940 1.41697 1.42180 1.44014 1.44639 Alpha virt. eigenvalues -- 1.45529 1.46138 1.46311 1.47680 1.48329 Alpha virt. eigenvalues -- 1.49693 1.50817 1.51778 1.52149 1.52797 Alpha virt. eigenvalues -- 1.53593 1.54305 1.55547 1.56414 1.56782 Alpha virt. eigenvalues -- 1.56916 1.57589 1.58814 1.59812 1.60212 Alpha virt. eigenvalues -- 1.61201 1.61407 1.61569 1.62424 1.62726 Alpha virt. eigenvalues -- 1.63681 1.65270 1.65464 1.66256 1.66429 Alpha virt. eigenvalues -- 1.67862 1.68590 1.69039 1.70165 1.71048 Alpha virt. eigenvalues -- 1.71233 1.72068 1.73115 1.74470 1.74850 Alpha virt. eigenvalues -- 1.75775 1.76717 1.76984 1.78348 1.79128 Alpha virt. eigenvalues -- 1.81312 1.81634 1.82072 1.82876 1.84163 Alpha virt. eigenvalues -- 1.84687 1.85122 1.85708 1.86643 1.87770 Alpha virt. eigenvalues -- 1.89068 1.89496 1.90351 1.91473 1.92362 Alpha virt. eigenvalues -- 1.93542 1.95324 1.96203 1.96783 1.98168 Alpha virt. eigenvalues -- 1.99606 2.00478 2.01912 2.02645 2.03151 Alpha virt. eigenvalues -- 2.03638 2.06375 2.07545 2.07935 2.09465 Alpha virt. eigenvalues -- 2.10404 2.10950 2.11367 2.12155 2.12349 Alpha virt. eigenvalues -- 2.14198 2.16239 2.17218 2.18185 2.18590 Alpha virt. eigenvalues -- 2.19734 2.21044 2.22286 2.22872 2.25329 Alpha virt. eigenvalues -- 2.25774 2.26840 2.27426 2.28925 2.30380 Alpha virt. eigenvalues -- 2.31248 2.31492 2.33574 2.34778 2.35486 Alpha virt. eigenvalues -- 2.36859 2.37678 2.39308 2.40364 2.42610 Alpha virt. eigenvalues -- 2.43545 2.45807 2.46305 2.48858 2.50973 Alpha virt. eigenvalues -- 2.52509 2.53901 2.55657 2.57063 2.58325 Alpha virt. eigenvalues -- 2.58991 2.61261 2.64402 2.66215 2.66529 Alpha virt. eigenvalues -- 2.68395 2.70534 2.72945 2.73788 2.75179 Alpha virt. eigenvalues -- 2.77168 2.77782 2.78736 2.80057 2.83226 Alpha virt. eigenvalues -- 2.83868 2.87651 2.89231 2.90325 2.90875 Alpha virt. eigenvalues -- 2.92464 2.93818 2.97493 2.99161 3.01858 Alpha virt. eigenvalues -- 3.03375 3.05738 3.06483 3.07951 3.09320 Alpha virt. eigenvalues -- 3.12041 3.14056 3.15183 3.15719 3.18020 Alpha virt. eigenvalues -- 3.18882 3.19891 3.21638 3.23416 3.24330 Alpha virt. eigenvalues -- 3.25828 3.27555 3.29164 3.30529 3.31997 Alpha virt. eigenvalues -- 3.34435 3.35880 3.36804 3.38348 3.39756 Alpha virt. eigenvalues -- 3.40614 3.42680 3.44058 3.44274 3.45803 Alpha virt. eigenvalues -- 3.47321 3.47810 3.48775 3.50029 3.51759 Alpha virt. eigenvalues -- 3.52573 3.54072 3.56870 3.57423 3.58414 Alpha virt. eigenvalues -- 3.59744 3.60736 3.63700 3.64256 3.66011 Alpha virt. eigenvalues -- 3.66894 3.67872 3.68720 3.70291 3.71607 Alpha virt. eigenvalues -- 3.73658 3.74969 3.75298 3.76630 3.77142 Alpha virt. eigenvalues -- 3.78906 3.80412 3.82580 3.83149 3.83791 Alpha virt. eigenvalues -- 3.85545 3.86465 3.88459 3.90745 3.90876 Alpha virt. eigenvalues -- 3.92567 3.94544 3.94810 3.96719 3.97065 Alpha virt. eigenvalues -- 3.99016 4.01477 4.02183 4.03286 4.03946 Alpha virt. eigenvalues -- 4.05695 4.07302 4.08082 4.09210 4.10992 Alpha virt. eigenvalues -- 4.12274 4.13741 4.14720 4.15408 4.17666 Alpha virt. eigenvalues -- 4.19511 4.19951 4.21922 4.22970 4.24462 Alpha virt. eigenvalues -- 4.25609 4.26328 4.27311 4.28481 4.30083 Alpha virt. eigenvalues -- 4.30978 4.32428 4.34155 4.38319 4.38430 Alpha virt. eigenvalues -- 4.41097 4.41326 4.42869 4.43727 4.45052 Alpha virt. eigenvalues -- 4.47069 4.47260 4.48615 4.50567 4.52174 Alpha virt. eigenvalues -- 4.53234 4.56405 4.56921 4.57693 4.58094 Alpha virt. eigenvalues -- 4.61853 4.63226 4.63653 4.64271 4.65463 Alpha virt. eigenvalues -- 4.66830 4.68349 4.71966 4.73081 4.73632 Alpha virt. eigenvalues -- 4.75509 4.77106 4.78686 4.79809 4.82403 Alpha virt. eigenvalues -- 4.82725 4.84037 4.85970 4.88126 4.92157 Alpha virt. eigenvalues -- 4.93760 4.95741 4.96939 4.97312 4.99465 Alpha virt. eigenvalues -- 5.00610 5.01994 5.03874 5.05563 5.07288 Alpha virt. eigenvalues -- 5.09489 5.09846 5.11700 5.14861 5.15036 Alpha virt. eigenvalues -- 5.15966 5.17109 5.17418 5.18822 5.20892 Alpha virt. eigenvalues -- 5.22635 5.24782 5.25117 5.26583 5.27396 Alpha virt. eigenvalues -- 5.29608 5.30062 5.34626 5.38768 5.39484 Alpha virt. eigenvalues -- 5.41466 5.43677 5.46158 5.48312 5.50782 Alpha virt. eigenvalues -- 5.55103 5.57887 5.59313 5.60583 5.66369 Alpha virt. eigenvalues -- 5.68219 5.72858 5.75044 5.80364 5.81799 Alpha virt. eigenvalues -- 5.84991 5.89663 5.92122 5.92322 5.96134 Alpha virt. eigenvalues -- 5.96704 5.99618 6.02613 6.07628 6.15001 Alpha virt. eigenvalues -- 6.18177 6.26468 6.30230 6.30910 6.36419 Alpha virt. eigenvalues -- 6.41429 6.43281 6.46712 6.49469 6.50167 Alpha virt. eigenvalues -- 6.52058 6.53273 6.54683 6.56972 6.59007 Alpha virt. eigenvalues -- 6.59460 6.64259 6.64904 6.66008 6.72756 Alpha virt. eigenvalues -- 6.74552 6.76347 6.80687 6.82061 6.84172 Alpha virt. eigenvalues -- 6.86206 6.90958 6.93879 6.95578 6.96308 Alpha virt. eigenvalues -- 6.98148 6.99771 7.00217 7.03579 7.05398 Alpha virt. eigenvalues -- 7.08410 7.09508 7.10022 7.16977 7.19730 Alpha virt. eigenvalues -- 7.21145 7.26950 7.30977 7.40326 7.44595 Alpha virt. eigenvalues -- 7.47285 7.58071 7.62639 7.69379 7.70528 Alpha virt. eigenvalues -- 7.79301 7.82829 8.14888 8.20065 8.34234 Alpha virt. eigenvalues -- 8.36642 14.71162 15.02383 15.31655 15.61405 Alpha virt. eigenvalues -- 16.13149 16.97501 17.51057 18.11331 19.24903 Beta occ. eigenvalues -- -19.32812 -19.32620 -19.30271 -19.29277 -10.35612 Beta occ. eigenvalues -- -10.34790 -10.29429 -10.29332 -10.28411 -1.23400 Beta occ. eigenvalues -- -1.20359 -1.03786 -0.99725 -0.87982 -0.84496 Beta occ. eigenvalues -- -0.78109 -0.70434 -0.66808 -0.63801 -0.59803 Beta occ. eigenvalues -- -0.58986 -0.55989 -0.55145 -0.52167 -0.51839 Beta occ. eigenvalues -- -0.49204 -0.48830 -0.47990 -0.47294 -0.46636 Beta occ. eigenvalues -- -0.44638 -0.43177 -0.40545 -0.37886 -0.37028 Beta occ. eigenvalues -- -0.34688 Beta virt. eigenvalues -- 0.00373 0.02586 0.03319 0.03934 0.04060 Beta virt. eigenvalues -- 0.05421 0.05648 0.05986 0.06257 0.07000 Beta virt. eigenvalues -- 0.07464 0.07781 0.08383 0.09585 0.10489 Beta virt. eigenvalues -- 0.11160 0.11616 0.11900 0.12059 0.12586 Beta virt. eigenvalues -- 0.12922 0.13331 0.14038 0.14252 0.15124 Beta virt. eigenvalues -- 0.15416 0.15704 0.16063 0.16733 0.16936 Beta virt. eigenvalues -- 0.17236 0.17749 0.19110 0.19604 0.20286 Beta virt. eigenvalues -- 0.20542 0.21023 0.21686 0.22387 0.22855 Beta virt. eigenvalues -- 0.22985 0.23504 0.24196 0.24748 0.24827 Beta virt. eigenvalues -- 0.25609 0.26032 0.27087 0.27201 0.27806 Beta virt. eigenvalues -- 0.28143 0.28936 0.29308 0.29862 0.30634 Beta virt. eigenvalues -- 0.31009 0.31090 0.31799 0.32284 0.32600 Beta virt. eigenvalues -- 0.33076 0.33760 0.34493 0.34719 0.35389 Beta virt. eigenvalues -- 0.35642 0.36112 0.36862 0.37381 0.37835 Beta virt. eigenvalues -- 0.37947 0.38486 0.39104 0.39383 0.39710 Beta virt. eigenvalues -- 0.40359 0.40600 0.41116 0.41120 0.41791 Beta virt. eigenvalues -- 0.42359 0.42978 0.43371 0.44351 0.44504 Beta virt. eigenvalues -- 0.45124 0.45324 0.45504 0.45822 0.46360 Beta virt. eigenvalues -- 0.46990 0.47722 0.48030 0.48296 0.48853 Beta virt. eigenvalues -- 0.49287 0.50128 0.50798 0.51280 0.51625 Beta virt. eigenvalues -- 0.52274 0.53204 0.53462 0.53990 0.54688 Beta virt. eigenvalues -- 0.54834 0.56132 0.56572 0.57093 0.57399 Beta virt. eigenvalues -- 0.57719 0.57978 0.58641 0.59384 0.59987 Beta virt. eigenvalues -- 0.61051 0.61299 0.62803 0.63184 0.63485 Beta virt. eigenvalues -- 0.65346 0.66325 0.66405 0.66581 0.67295 Beta virt. eigenvalues -- 0.68115 0.69508 0.71270 0.71780 0.72732 Beta virt. eigenvalues -- 0.73723 0.74439 0.74476 0.75105 0.75624 Beta virt. eigenvalues -- 0.76183 0.77009 0.77515 0.78533 0.78603 Beta virt. eigenvalues -- 0.79128 0.80397 0.80651 0.81406 0.82594 Beta virt. eigenvalues -- 0.83028 0.83612 0.84117 0.84656 0.85317 Beta virt. eigenvalues -- 0.86008 0.86221 0.86539 0.87582 0.88025 Beta virt. eigenvalues -- 0.88702 0.88892 0.90775 0.91074 0.91494 Beta virt. eigenvalues -- 0.92253 0.92685 0.92869 0.93681 0.94872 Beta virt. eigenvalues -- 0.95292 0.95496 0.96679 0.97275 0.97662 Beta virt. eigenvalues -- 0.98578 0.98868 0.99146 0.99916 1.00359 Beta virt. eigenvalues -- 1.00657 1.01854 1.03063 1.03769 1.03893 Beta virt. eigenvalues -- 1.04079 1.04925 1.05988 1.06613 1.07272 Beta virt. eigenvalues -- 1.07551 1.08545 1.08697 1.09014 1.10167 Beta virt. eigenvalues -- 1.10799 1.11919 1.12736 1.12924 1.13352 Beta virt. eigenvalues -- 1.13718 1.14418 1.15130 1.15719 1.16696 Beta virt. eigenvalues -- 1.17532 1.18079 1.18803 1.19614 1.20514 Beta virt. eigenvalues -- 1.20968 1.22104 1.22529 1.23916 1.24531 Beta virt. eigenvalues -- 1.25002 1.25684 1.26481 1.26927 1.27846 Beta virt. eigenvalues -- 1.28263 1.29316 1.29909 1.30785 1.31543 Beta virt. eigenvalues -- 1.32331 1.32850 1.34821 1.35297 1.36087 Beta virt. eigenvalues -- 1.36939 1.37297 1.38491 1.38672 1.39697 Beta virt. eigenvalues -- 1.40386 1.40994 1.41699 1.42248 1.44028 Beta virt. eigenvalues -- 1.44757 1.45541 1.46165 1.46458 1.47894 Beta virt. eigenvalues -- 1.48450 1.49841 1.51013 1.51867 1.52261 Beta virt. eigenvalues -- 1.53027 1.53681 1.54391 1.55583 1.56538 Beta virt. eigenvalues -- 1.56860 1.57041 1.57645 1.58925 1.59935 Beta virt. eigenvalues -- 1.60330 1.61275 1.61514 1.61634 1.62547 Beta virt. eigenvalues -- 1.62980 1.63822 1.65324 1.65580 1.66440 Beta virt. eigenvalues -- 1.66549 1.67962 1.68666 1.69216 1.70313 Beta virt. eigenvalues -- 1.71410 1.71583 1.72197 1.73367 1.74482 Beta virt. eigenvalues -- 1.74875 1.75844 1.76794 1.77071 1.78468 Beta virt. eigenvalues -- 1.79177 1.81489 1.81725 1.82522 1.82962 Beta virt. eigenvalues -- 1.84438 1.84836 1.85336 1.85892 1.86722 Beta virt. eigenvalues -- 1.87885 1.89205 1.89540 1.90414 1.91644 Beta virt. eigenvalues -- 1.92583 1.93676 1.95484 1.96286 1.96960 Beta virt. eigenvalues -- 1.98334 1.99808 2.00710 2.02050 2.02860 Beta virt. eigenvalues -- 2.03486 2.03823 2.06507 2.07632 2.08174 Beta virt. eigenvalues -- 2.09551 2.10506 2.11077 2.11475 2.12306 Beta virt. eigenvalues -- 2.12426 2.14432 2.16608 2.17288 2.18409 Beta virt. eigenvalues -- 2.18831 2.19801 2.21137 2.22498 2.22962 Beta virt. eigenvalues -- 2.25360 2.26021 2.26981 2.27545 2.29091 Beta virt. eigenvalues -- 2.30645 2.31394 2.31824 2.33787 2.34823 Beta virt. eigenvalues -- 2.35750 2.37011 2.37773 2.39459 2.40447 Beta virt. eigenvalues -- 2.42830 2.43733 2.45854 2.46544 2.49218 Beta virt. eigenvalues -- 2.51063 2.52605 2.53949 2.55711 2.57209 Beta virt. eigenvalues -- 2.58412 2.59127 2.61442 2.64525 2.66344 Beta virt. eigenvalues -- 2.66736 2.68523 2.70929 2.73005 2.74009 Beta virt. eigenvalues -- 2.75324 2.77437 2.77970 2.78929 2.80116 Beta virt. eigenvalues -- 2.83441 2.84163 2.87934 2.89363 2.90459 Beta virt. eigenvalues -- 2.91064 2.92661 2.94046 2.97866 2.99341 Beta virt. eigenvalues -- 3.01967 3.04147 3.06118 3.06684 3.08155 Beta virt. eigenvalues -- 3.09556 3.12173 3.14864 3.15569 3.15950 Beta virt. eigenvalues -- 3.18554 3.19283 3.20358 3.21821 3.23748 Beta virt. eigenvalues -- 3.24665 3.26162 3.27911 3.29367 3.31105 Beta virt. eigenvalues -- 3.32680 3.34654 3.36430 3.37462 3.38612 Beta virt. eigenvalues -- 3.40202 3.41314 3.43105 3.44362 3.44550 Beta virt. eigenvalues -- 3.46189 3.47607 3.48246 3.48872 3.50190 Beta virt. eigenvalues -- 3.52129 3.53296 3.54912 3.57463 3.57749 Beta virt. eigenvalues -- 3.59115 3.60328 3.61808 3.64085 3.64584 Beta virt. eigenvalues -- 3.66134 3.67354 3.68438 3.69066 3.70681 Beta virt. eigenvalues -- 3.72074 3.73836 3.75255 3.75891 3.77505 Beta virt. eigenvalues -- 3.77907 3.79548 3.81118 3.82829 3.83763 Beta virt. eigenvalues -- 3.84262 3.86194 3.87384 3.89084 3.91167 Beta virt. eigenvalues -- 3.91980 3.93017 3.94730 3.95213 3.97188 Beta virt. eigenvalues -- 3.97544 3.99430 4.01691 4.02807 4.03556 Beta virt. eigenvalues -- 4.04221 4.05933 4.07534 4.08612 4.09285 Beta virt. eigenvalues -- 4.11225 4.12735 4.13948 4.14964 4.15632 Beta virt. eigenvalues -- 4.18050 4.19865 4.20155 4.22184 4.23382 Beta virt. eigenvalues -- 4.24726 4.25898 4.26644 4.27578 4.28614 Beta virt. eigenvalues -- 4.30496 4.31433 4.32818 4.34372 4.38414 Beta virt. eigenvalues -- 4.38892 4.41323 4.41455 4.43292 4.44129 Beta virt. eigenvalues -- 4.45530 4.47300 4.47565 4.49023 4.50864 Beta virt. eigenvalues -- 4.52340 4.53569 4.56846 4.57185 4.58067 Beta virt. eigenvalues -- 4.58217 4.62352 4.63497 4.63905 4.64342 Beta virt. eigenvalues -- 4.65714 4.67142 4.68642 4.72060 4.73367 Beta virt. eigenvalues -- 4.73843 4.75765 4.77296 4.78810 4.79890 Beta virt. eigenvalues -- 4.82597 4.82960 4.84147 4.86311 4.88380 Beta virt. eigenvalues -- 4.92482 4.93938 4.96112 4.97178 4.97700 Beta virt. eigenvalues -- 4.99738 5.00887 5.02464 5.04110 5.05784 Beta virt. eigenvalues -- 5.07469 5.09861 5.10204 5.11994 5.15054 Beta virt. eigenvalues -- 5.15151 5.16281 5.17259 5.17546 5.19123 Beta virt. eigenvalues -- 5.20987 5.22880 5.24959 5.25231 5.26768 Beta virt. eigenvalues -- 5.27660 5.29979 5.30152 5.34839 5.38923 Beta virt. eigenvalues -- 5.39647 5.41737 5.43934 5.46527 5.48649 Beta virt. eigenvalues -- 5.50864 5.55359 5.57990 5.59455 5.60818 Beta virt. eigenvalues -- 5.66399 5.68361 5.73008 5.75495 5.80637 Beta virt. eigenvalues -- 5.81957 5.85273 5.89906 5.92153 5.92585 Beta virt. eigenvalues -- 5.96310 5.97037 5.99908 6.02755 6.07846 Beta virt. eigenvalues -- 6.15025 6.18295 6.26542 6.30442 6.30973 Beta virt. eigenvalues -- 6.36742 6.41471 6.43330 6.46752 6.49641 Beta virt. eigenvalues -- 6.50258 6.52140 6.53316 6.54772 6.57013 Beta virt. eigenvalues -- 6.59039 6.59496 6.64366 6.64983 6.66120 Beta virt. eigenvalues -- 6.72966 6.74567 6.76501 6.80799 6.82162 Beta virt. eigenvalues -- 6.84226 6.86222 6.90998 6.93903 6.95668 Beta virt. eigenvalues -- 6.96432 6.98263 6.99897 7.00323 7.03611 Beta virt. eigenvalues -- 7.05552 7.08499 7.09578 7.10148 7.17002 Beta virt. eigenvalues -- 7.19839 7.21160 7.27066 7.31012 7.40565 Beta virt. eigenvalues -- 7.44889 7.47423 7.58093 7.62749 7.69459 Beta virt. eigenvalues -- 7.70636 7.79584 7.82900 8.14916 8.20154 Beta virt. eigenvalues -- 8.34299 8.36706 14.71165 15.02620 15.31734 Beta virt. eigenvalues -- 15.61425 16.14728 16.97527 17.51068 18.11410 Beta virt. eigenvalues -- 19.25224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.343683 0.350097 -0.006355 -0.016988 0.002779 0.005302 2 C 0.350097 6.236162 0.447294 0.437442 -0.219485 -0.132143 3 H -0.006355 0.447294 0.418951 -0.007727 -0.043900 0.002765 4 H -0.016988 0.437442 -0.007727 0.409030 -0.055504 -0.035268 5 C 0.002779 -0.219485 -0.043900 -0.055504 5.752442 0.412293 6 H 0.005302 -0.132143 0.002765 -0.035268 0.412293 0.666460 7 C -0.001562 0.044564 -0.056586 0.015432 -0.228221 -0.134986 8 H 0.015625 -0.051544 -0.034415 -0.000892 -0.124016 -0.013483 9 C -0.019308 -0.003039 0.013997 0.006403 0.071478 -0.037424 10 H 0.005863 -0.005021 -0.001412 0.000537 -0.022571 -0.025024 11 C -0.001107 0.005149 0.004030 -0.001175 0.010456 0.018675 12 H -0.000275 0.002187 0.001146 -0.000022 0.005854 0.002140 13 H 0.000602 0.000655 0.000429 -0.000228 -0.000133 0.000341 14 H -0.000806 -0.001395 -0.000038 0.000088 0.003435 0.000255 15 O -0.005491 0.037509 0.011475 0.021664 -0.237957 -0.120528 16 O -0.000734 -0.000882 -0.000986 -0.000284 -0.134165 0.043445 17 H 0.000272 -0.003136 -0.000563 -0.001531 0.014803 0.011184 18 O 0.000741 0.004457 0.005965 -0.002779 0.046354 0.042254 19 O -0.000142 -0.003469 -0.001019 0.001060 0.011686 -0.024881 20 H 0.000708 0.003134 -0.000634 -0.000039 -0.000387 -0.000518 7 8 9 10 11 12 1 H -0.001562 0.015625 -0.019308 0.005863 -0.001107 -0.000275 2 C 0.044564 -0.051544 -0.003039 -0.005021 0.005149 0.002187 3 H -0.056586 -0.034415 0.013997 -0.001412 0.004030 0.001146 4 H 0.015432 -0.000892 0.006403 0.000537 -0.001175 -0.000022 5 C -0.228221 -0.124016 0.071478 -0.022571 0.010456 0.005854 6 H -0.134986 -0.013483 -0.037424 -0.025024 0.018675 0.002140 7 C 6.039822 0.323515 -0.233069 -0.029275 -0.046935 -0.011871 8 H 0.323515 0.742825 -0.265329 0.040805 -0.026836 -0.010133 9 C -0.233069 -0.265329 6.867211 0.208072 -0.089923 -0.002284 10 H -0.029275 0.040805 0.208072 0.557520 -0.127807 -0.009378 11 C -0.046935 -0.026836 -0.089923 -0.127807 6.088600 0.406758 12 H -0.011871 -0.010133 -0.002284 -0.009378 0.406758 0.366237 13 H 0.004492 0.000752 -0.040098 -0.006209 0.413957 -0.006439 14 H -0.020981 -0.009600 -0.002438 -0.006425 0.385534 0.007618 15 O 0.099776 0.066694 0.018224 0.006374 -0.005608 -0.000776 16 O 0.048170 -0.017083 -0.010164 -0.003613 0.003514 0.000252 17 H -0.006751 0.000735 0.001140 0.000053 -0.000208 -0.000068 18 O -0.303178 0.022249 0.037055 0.004065 -0.017920 -0.009790 19 O -0.109340 0.005551 0.008205 0.012813 0.007884 -0.002157 20 H 0.012922 0.003695 -0.002589 0.000879 0.001148 0.000060 13 14 15 16 17 18 1 H 0.000602 -0.000806 -0.005491 -0.000734 0.000272 0.000741 2 C 0.000655 -0.001395 0.037509 -0.000882 -0.003136 0.004457 3 H 0.000429 -0.000038 0.011475 -0.000986 -0.000563 0.005965 4 H -0.000228 0.000088 0.021664 -0.000284 -0.001531 -0.002779 5 C -0.000133 0.003435 -0.237957 -0.134165 0.014803 0.046354 6 H 0.000341 0.000255 -0.120528 0.043445 0.011184 0.042254 7 C 0.004492 -0.020981 0.099776 0.048170 -0.006751 -0.303178 8 H 0.000752 -0.009600 0.066694 -0.017083 0.000735 0.022249 9 C -0.040098 -0.002438 0.018224 -0.010164 0.001140 0.037055 10 H -0.006209 -0.006425 0.006374 -0.003613 0.000053 0.004065 11 C 0.413957 0.385534 -0.005608 0.003514 -0.000208 -0.017920 12 H -0.006439 0.007618 -0.000776 0.000252 -0.000068 -0.009790 13 H 0.360252 -0.000630 -0.000373 0.000141 0.000007 0.000475 14 H -0.000630 0.351817 -0.000385 0.000200 -0.000024 0.008636 15 O -0.000373 -0.000385 8.766201 -0.129530 0.002656 -0.007535 16 O 0.000141 0.000200 -0.129530 8.327963 0.188165 -0.010647 17 H 0.000007 -0.000024 0.002656 0.188165 0.640199 0.003259 18 O 0.000475 0.008636 -0.007535 -0.010647 0.003259 8.802400 19 O 0.000932 0.002198 0.016432 -0.016812 0.002192 -0.180828 20 H -0.000138 0.000391 -0.000284 -0.017745 -0.005293 0.027123 19 20 1 H -0.000142 0.000708 2 C -0.003469 0.003134 3 H -0.001019 -0.000634 4 H 0.001060 -0.000039 5 C 0.011686 -0.000387 6 H -0.024881 -0.000518 7 C -0.109340 0.012922 8 H 0.005551 0.003695 9 C 0.008205 -0.002589 10 H 0.012813 0.000879 11 C 0.007884 0.001148 12 H -0.002157 0.000060 13 H 0.000932 -0.000138 14 H 0.002198 0.000391 15 O 0.016432 -0.000284 16 O -0.016812 -0.017745 17 H 0.002192 -0.005293 18 O -0.180828 0.027123 19 O 8.559339 0.159685 20 H 0.159685 0.537272 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002264 0.005664 -0.001174 -0.000546 -0.001545 -0.001363 2 C 0.005664 0.032484 0.001365 -0.004833 -0.013178 -0.001298 3 H -0.001174 0.001365 -0.001350 0.000635 0.000466 -0.000453 4 H -0.000546 -0.004833 0.000635 0.004385 -0.001204 0.000495 5 C -0.001545 -0.013178 0.000466 -0.001204 0.015463 0.000552 6 H -0.001363 -0.001298 -0.000453 0.000495 0.000552 -0.004948 7 C 0.004793 0.011518 0.000032 -0.003540 -0.002547 0.004177 8 H 0.000548 0.004776 -0.001564 -0.000307 -0.007440 0.000346 9 C -0.006250 -0.015839 0.001274 0.006642 0.006376 0.001289 10 H -0.001182 -0.003940 -0.000188 0.000171 0.004729 0.000222 11 C 0.000855 0.001101 -0.000336 -0.000610 -0.002100 -0.001272 12 H 0.000063 -0.000451 -0.000068 -0.000037 0.000608 -0.000045 13 H 0.000493 0.000686 0.000013 -0.000064 -0.000415 -0.000109 14 H -0.000395 -0.000345 -0.000017 0.000044 -0.000207 0.000043 15 O -0.000309 -0.000825 -0.000087 0.000901 0.000622 0.000318 16 O -0.000140 -0.000521 -0.000054 0.000294 -0.000538 -0.000010 17 H 0.000083 0.000374 0.000028 -0.000133 -0.000129 -0.000039 18 O -0.001133 -0.002844 0.000135 0.000432 0.008750 -0.000022 19 O 0.000159 0.000551 -0.000007 -0.000049 -0.002194 -0.000507 20 H 0.000061 0.000276 -0.000007 -0.000038 0.000873 -0.000137 7 8 9 10 11 12 1 H 0.004793 0.000548 -0.006250 -0.001182 0.000855 0.000063 2 C 0.011518 0.004776 -0.015839 -0.003940 0.001101 -0.000451 3 H 0.000032 -0.001564 0.001274 -0.000188 -0.000336 -0.000068 4 H -0.003540 -0.000307 0.006642 0.000171 -0.000610 -0.000037 5 C -0.002547 -0.007440 0.006376 0.004729 -0.002100 0.000608 6 H 0.004177 0.000346 0.001289 0.000222 -0.001272 -0.000045 7 C -0.043233 0.025293 -0.060863 0.013880 0.032719 0.006719 8 H 0.025293 0.040185 -0.043768 0.002162 0.006874 0.001235 9 C -0.060863 -0.043768 1.366876 -0.052521 -0.112331 -0.019291 10 H 0.013880 0.002162 -0.052521 -0.063688 0.009250 0.000678 11 C 0.032719 0.006874 -0.112331 0.009250 -0.039253 0.004566 12 H 0.006719 0.001235 -0.019291 0.000678 0.004566 -0.001045 13 H 0.004853 0.000215 -0.008611 -0.001130 0.011783 0.004281 14 H -0.004741 -0.000820 -0.001016 0.000717 0.011380 -0.000106 15 O -0.002150 -0.001947 0.002727 -0.000301 -0.000410 -0.000094 16 O -0.000107 0.000014 0.000610 0.000160 -0.000102 0.000005 17 H 0.000153 0.000070 -0.000208 -0.000071 0.000035 0.000003 18 O -0.029792 -0.015401 -0.003118 -0.004492 -0.000487 0.000029 19 O 0.003611 0.001978 0.000334 0.001518 0.000517 0.000013 20 H -0.000373 0.000213 0.000885 -0.000077 -0.000221 -0.000010 13 14 15 16 17 18 1 H 0.000493 -0.000395 -0.000309 -0.000140 0.000083 -0.001133 2 C 0.000686 -0.000345 -0.000825 -0.000521 0.000374 -0.002844 3 H 0.000013 -0.000017 -0.000087 -0.000054 0.000028 0.000135 4 H -0.000064 0.000044 0.000901 0.000294 -0.000133 0.000432 5 C -0.000415 -0.000207 0.000622 -0.000538 -0.000129 0.008750 6 H -0.000109 0.000043 0.000318 -0.000010 -0.000039 -0.000022 7 C 0.004853 -0.004741 -0.002150 -0.000107 0.000153 -0.029792 8 H 0.000215 -0.000820 -0.001947 0.000014 0.000070 -0.015401 9 C -0.008611 -0.001016 0.002727 0.000610 -0.000208 -0.003118 10 H -0.001130 0.000717 -0.000301 0.000160 -0.000071 -0.004492 11 C 0.011783 0.011380 -0.000410 -0.000102 0.000035 -0.000487 12 H 0.004281 -0.000106 -0.000094 0.000005 0.000003 0.000029 13 H 0.013986 -0.008266 -0.000039 -0.000011 0.000005 -0.000996 14 H -0.008266 0.047943 0.000082 -0.000006 -0.000007 0.002380 15 O -0.000039 0.000082 0.000032 0.000435 -0.000138 0.001237 16 O -0.000011 -0.000006 0.000435 0.001094 -0.000491 -0.000090 17 H 0.000005 -0.000007 -0.000138 -0.000491 0.000316 -0.000045 18 O -0.000996 0.002380 0.001237 -0.000090 -0.000045 0.100965 19 O 0.000177 -0.000598 -0.000214 0.000248 -0.000025 -0.000673 20 H 0.000023 -0.000087 -0.000067 -0.000536 0.000152 0.000089 19 20 1 H 0.000159 0.000061 2 C 0.000551 0.000276 3 H -0.000007 -0.000007 4 H -0.000049 -0.000038 5 C -0.002194 0.000873 6 H -0.000507 -0.000137 7 C 0.003611 -0.000373 8 H 0.001978 0.000213 9 C 0.000334 0.000885 10 H 0.001518 -0.000077 11 C 0.000517 -0.000221 12 H 0.000013 -0.000010 13 H 0.000177 0.000023 14 H -0.000598 -0.000087 15 O -0.000214 -0.000067 16 O 0.000248 -0.000536 17 H -0.000025 0.000152 18 O -0.000673 0.000089 19 O -0.003233 0.001321 20 H 0.001321 -0.000778 Mulliken charges and spin densities: 1 2 1 H 0.327096 -0.003582 2 C -1.148536 0.014722 3 H 0.247582 -0.001356 4 H 0.230781 0.002637 5 C 0.734758 0.006944 6 H 0.319141 -0.002761 7 C 0.594062 -0.039599 8 H 0.330882 0.012664 9 C -0.526121 1.063194 10 H 0.399753 -0.094101 11 C -1.028186 -0.078043 12 H 0.260940 -0.002947 13 H 0.271211 0.016876 14 H 0.282549 0.045975 15 O -0.538537 -0.000227 16 O -0.269206 0.000254 17 H 0.152906 -0.000066 18 O -0.472355 0.054924 19 O -0.449329 0.002926 20 H 0.280611 0.001564 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.343077 0.012422 5 C 1.053899 0.004183 7 C 0.924943 -0.026935 9 C -0.126368 0.969094 11 C -0.213486 -0.018139 15 O -0.538537 -0.000227 16 O -0.116300 0.000188 18 O -0.472355 0.054924 19 O -0.168719 0.004490 Electronic spatial extent (au): = 1376.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0983 Y= 2.4811 Z= 1.7726 Tot= 3.2410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0711 YY= -57.1642 ZZ= -54.5549 XY= -3.5721 XZ= 5.0556 YZ= -1.3219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8590 YY= -4.2341 ZZ= -1.6249 XY= -3.5721 XZ= 5.0556 YZ= -1.3219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.9069 YYY= -7.7330 ZZZ= -1.1164 XYY= 14.6831 XXY= -12.3818 XXZ= 13.1803 XZZ= 5.1897 YZZ= -1.4252 YYZ= 2.1056 XYZ= -3.6560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.6419 YYYY= -590.0622 ZZZZ= -136.9516 XXXY= -30.7755 XXXZ= 31.7356 YYYX= -12.3070 YYYZ= -6.3184 ZZZX= 2.9752 ZZZY= -5.5392 XXYY= -262.9790 XXZZ= -191.6781 YYZZ= -120.6416 XXYZ= -5.2073 YYXZ= 6.3311 ZZXY= -5.6366 N-N= 5.046172925597D+02 E-N=-2.176582946383D+03 KE= 4.946538459830D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00101 4.49876 1.60527 1.50062 2 C(13) 0.00536 6.02913 2.15134 2.01110 3 H(1) 0.00000 0.01696 0.00605 0.00566 4 H(1) 0.00061 2.70668 0.96581 0.90285 5 C(13) -0.00052 -0.57900 -0.20660 -0.19313 6 H(1) -0.00007 -0.30171 -0.10766 -0.10064 7 C(13) -0.01565 -17.59323 -6.27770 -5.86847 8 H(1) 0.00780 34.88029 12.44615 11.63481 9 C(13) 0.04301 48.35274 17.25346 16.12874 10 H(1) -0.01224 -54.70339 -19.51953 -18.24709 11 C(13) -0.02591 -29.12482 -10.39246 -9.71500 12 H(1) 0.00637 28.45987 10.15519 9.49319 13 H(1) 0.00745 33.31153 11.88638 11.11153 14 H(1) 0.02916 130.35543 46.51406 43.48189 15 O(17) -0.00001 0.00855 0.00305 0.00285 16 O(17) 0.00000 0.00279 0.00100 0.00093 17 H(1) -0.00002 -0.06833 -0.02438 -0.02279 18 O(17) 0.04278 -25.93034 -9.25259 -8.64943 19 O(17) 0.00508 -3.07880 -1.09859 -1.02698 20 H(1) -0.00002 -0.09653 -0.03444 -0.03220 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004538 0.003845 -0.008384 2 Atom 0.012599 -0.005761 -0.006837 3 Atom 0.002160 -0.000713 -0.001447 4 Atom 0.002771 -0.000846 -0.001925 5 Atom 0.013526 -0.006530 -0.006996 6 Atom 0.008907 -0.004799 -0.004108 7 Atom 0.010577 -0.012259 0.001682 8 Atom -0.001275 -0.006294 0.007569 9 Atom -0.552693 1.008827 -0.456134 10 Atom -0.071711 0.001964 0.069747 11 Atom 0.003137 0.010309 -0.013446 12 Atom 0.002391 -0.007848 0.005457 13 Atom 0.017252 -0.009135 -0.008117 14 Atom 0.005646 0.002754 -0.008399 15 Atom 0.002677 -0.001183 -0.001494 16 Atom 0.002711 -0.000799 -0.001912 17 Atom 0.001959 -0.000855 -0.001105 18 Atom -0.066761 0.102854 -0.036093 19 Atom 0.004062 0.012910 -0.016972 20 Atom 0.001397 0.000649 -0.002046 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009660 0.000550 0.002847 2 Atom 0.005745 -0.006679 -0.000385 3 Atom 0.004098 -0.002698 -0.002046 4 Atom 0.002948 0.000846 0.000604 5 Atom 0.000189 -0.000561 -0.001447 6 Atom -0.000148 0.005287 -0.000383 7 Atom 0.002276 -0.011172 0.003425 8 Atom -0.001037 -0.014483 0.000813 9 Atom -0.035238 0.008676 -0.381311 10 Atom 0.000753 0.010103 0.011410 11 Atom 0.008017 0.007931 -0.000153 12 Atom 0.001138 0.012341 0.002948 13 Atom -0.002000 -0.000129 -0.000684 14 Atom 0.010845 0.004313 0.001457 15 Atom 0.001829 0.003406 0.002033 16 Atom -0.001325 -0.000176 0.000025 17 Atom -0.000662 0.000167 -0.000001 18 Atom -0.150299 -0.101756 0.148744 19 Atom -0.010390 0.000123 0.002348 20 Atom -0.004851 0.001411 -0.001092 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -4.986 -1.779 -1.663 0.2062 -0.3484 0.9144 1 H(1) Bbb -0.0048 -2.542 -0.907 -0.848 0.6740 -0.6269 -0.3909 Bcc 0.0141 7.528 2.686 2.511 0.7094 0.6969 0.1056 Baa -0.0096 -1.289 -0.460 -0.430 0.3628 -0.4605 0.8101 2 C(13) Bbb -0.0065 -0.873 -0.311 -0.291 -0.0751 0.8521 0.5180 Bcc 0.0161 2.162 0.771 0.721 0.9288 0.2488 -0.2745 Baa -0.0036 -1.938 -0.692 -0.646 -0.5342 0.8363 0.1233 3 H(1) Bbb -0.0029 -1.533 -0.547 -0.512 0.3935 0.1170 0.9118 Bcc 0.0065 3.472 1.239 1.158 0.7481 0.5357 -0.3916 Baa -0.0025 -1.347 -0.481 -0.449 -0.4411 0.8630 -0.2461 4 H(1) Bbb -0.0021 -1.099 -0.392 -0.367 -0.2546 0.1426 0.9565 Bcc 0.0046 2.447 0.873 0.816 0.8606 0.4846 0.1568 Baa -0.0082 -1.105 -0.394 -0.369 0.0140 0.6467 0.7627 5 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 -0.0269 0.7627 -0.6462 Bcc 0.0135 1.817 0.649 0.606 0.9995 0.0115 -0.0281 Baa -0.0061 -3.235 -1.154 -1.079 -0.3212 0.2401 0.9161 6 H(1) Bbb -0.0047 -2.522 -0.900 -0.841 0.0961 0.9706 -0.2207 Bcc 0.0108 5.756 2.054 1.920 0.9421 -0.0172 0.3348 Baa -0.0143 -1.916 -0.684 -0.639 -0.2464 0.8978 -0.3651 7 C(13) Bbb -0.0039 -0.520 -0.186 -0.174 0.5046 0.4405 0.7426 Bcc 0.0182 2.436 0.869 0.813 0.8275 -0.0013 -0.5615 Baa -0.0120 -6.412 -2.288 -2.139 0.8038 0.0615 0.5918 8 H(1) Bbb -0.0063 -3.381 -1.207 -1.128 -0.0189 0.9968 -0.0780 Bcc 0.0184 9.794 3.495 3.267 -0.5947 0.0515 0.8023 Baa -0.5535 -74.273 -26.502 -24.775 0.9997 0.0183 -0.0176 9 C(13) Bbb -0.5494 -73.730 -26.309 -24.594 0.0127 0.2379 0.9712 Bcc 1.1029 148.003 52.811 49.368 -0.0219 0.9711 -0.2376 Baa -0.0724 -38.645 -13.789 -12.890 0.9975 0.0008 -0.0709 10 H(1) Bbb 0.0001 0.056 0.020 0.019 -0.0122 0.9870 -0.1600 Bcc 0.0723 38.588 13.769 12.872 0.0699 0.1604 0.9846 Baa -0.0170 -2.284 -0.815 -0.762 -0.4057 0.1241 0.9056 11 C(13) Bbb 0.0009 0.117 0.042 0.039 0.7031 -0.5906 0.3959 Bcc 0.0162 2.167 0.773 0.723 0.5840 0.7973 0.1524 Baa -0.0095 -5.048 -1.801 -1.684 0.5162 0.6516 -0.5558 12 H(1) Bbb -0.0073 -3.872 -1.382 -1.292 -0.5538 0.7490 0.3639 Bcc 0.0167 8.920 3.183 2.975 0.6534 0.1200 0.7475 Baa -0.0096 -5.126 -1.829 -1.710 0.0694 0.9043 0.4212 13 H(1) Bbb -0.0078 -4.160 -1.484 -1.388 -0.0289 -0.4202 0.9070 Bcc 0.0174 9.286 3.313 3.097 0.9972 -0.0751 -0.0030 Baa -0.0100 -5.351 -1.909 -1.785 -0.4154 0.2529 0.8738 14 H(1) Bbb -0.0058 -3.119 -1.113 -1.040 -0.5149 0.7265 -0.4550 Bcc 0.0159 8.469 3.022 2.825 0.7499 0.6389 0.1716 Baa -0.0038 0.277 0.099 0.092 -0.3224 -0.4273 0.8447 15 O(17) Bbb -0.0018 0.128 0.046 0.043 -0.5127 0.8289 0.2237 Bcc 0.0056 -0.404 -0.144 -0.135 0.7957 0.3610 0.4863 Baa -0.0019 0.139 0.050 0.046 0.0479 0.0345 0.9983 16 O(17) Bbb -0.0012 0.090 0.032 0.030 0.3155 0.9477 -0.0479 Bcc 0.0032 -0.229 -0.082 -0.076 0.9477 -0.3172 -0.0345 Baa -0.0011 -0.599 -0.214 -0.200 -0.1084 -0.2627 0.9588 17 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 0.1951 0.9401 0.2797 Bcc 0.0021 1.129 0.403 0.377 0.9748 -0.2174 0.0506 Baa -0.1598 11.562 4.126 3.857 0.8808 0.2937 0.3714 18 O(17) Bbb -0.1301 9.413 3.359 3.140 -0.1362 -0.5941 0.7928 Bcc 0.2899 -20.975 -7.484 -6.996 -0.4535 0.7489 0.4833 Baa -0.0172 1.245 0.444 0.415 -0.0524 -0.0956 0.9940 19 O(17) Bbb -0.0027 0.193 0.069 0.064 0.8348 0.5421 0.0962 Bcc 0.0199 -1.438 -0.513 -0.480 -0.5481 0.8348 0.0514 Baa -0.0039 -2.059 -0.735 -0.687 0.6895 0.7166 -0.1050 20 H(1) Bbb -0.0024 -1.285 -0.459 -0.429 -0.0803 0.2197 0.9723 Bcc 0.0063 3.345 1.193 1.116 0.7198 -0.6620 0.2091 --------------------------------------------------------------------------------- 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 -0.002690306 -0.001899333 0.001543713 2 6 0.000644405 -0.001259058 -0.000176997 3 1 0.000152908 -0.001785878 -0.003384914 4 1 0.003277802 -0.001969423 0.001651094 5 6 -0.004286289 -0.000587194 0.002840817 6 1 0.000900525 0.000608543 0.002908311 7 6 -0.000990847 -0.005988849 0.001049873 8 1 -0.000063617 -0.000143542 -0.003242409 9 6 -0.000046908 -0.001995003 0.000226393 10 1 -0.000139194 -0.000180152 0.003755038 11 6 -0.000507592 0.000096374 0.000169644 12 1 -0.000806631 -0.000572772 -0.003888205 13 1 -0.003327626 -0.002150766 0.001651307 14 1 -0.001806635 0.003927663 0.000290218 15 8 0.002855083 -0.012978855 -0.008122674 16 8 -0.005562652 0.018083038 -0.000476555 17 1 0.010640275 -0.002042094 0.005251113 18 8 -0.000689636 0.001058212 -0.016106310 19 8 -0.008403206 0.007849323 0.014049694 20 1 0.010850142 0.001929768 0.000010850 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083038 RMS 0.005262694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017477522 RMS 0.004052730 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00379 0.00512 0.00560 0.00858 Eigenvalues --- 0.00878 0.00999 0.01029 0.01163 0.04198 Eigenvalues --- 0.04202 0.04901 0.05166 0.05608 0.05661 Eigenvalues --- 0.07117 0.07283 0.07433 0.08380 0.15379 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16234 0.18627 Eigenvalues --- 0.19552 0.20634 0.22105 0.25000 0.25000 Eigenvalues --- 0.28265 0.29494 0.33115 0.33279 0.33298 Eigenvalues --- 0.33559 0.33930 0.34045 0.34055 0.34129 Eigenvalues --- 0.34304 0.34313 0.34950 0.37071 0.37524 Eigenvalues --- 0.38232 0.39590 0.51570 0.52466 RFO step: Lambda=-4.36020400D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06074586 RMS(Int)= 0.00292110 Iteration 2 RMS(Cart)= 0.00276655 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00001681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 -0.00359 0.00000 -0.01033 -0.01033 2.05788 R2 2.07113 -0.00377 0.00000 -0.01089 -0.01089 2.06023 R3 2.06804 -0.00414 0.00000 -0.01190 -0.01190 2.05614 R4 2.88984 -0.00693 0.00000 -0.02317 -0.02317 2.86667 R5 2.07237 -0.00302 0.00000 -0.00876 -0.00876 2.06361 R6 2.91564 -0.00721 0.00000 -0.02514 -0.02514 2.89050 R7 2.72115 -0.00906 0.00000 -0.02262 -0.02262 2.69852 R8 2.08081 -0.00309 0.00000 -0.00910 -0.00910 2.07171 R9 2.82150 -0.00682 0.00000 -0.02034 -0.02034 2.80116 R10 2.74029 -0.01114 0.00000 -0.02880 -0.02880 2.71149 R11 2.05757 -0.00371 0.00000 -0.01049 -0.01049 2.04708 R12 2.81864 -0.00676 0.00000 -0.02006 -0.02006 2.79858 R13 2.07449 -0.00396 0.00000 -0.01151 -0.01151 2.06298 R14 2.07254 -0.00427 0.00000 -0.01239 -0.01239 2.06015 R15 2.08531 -0.00425 0.00000 -0.01261 -0.01261 2.07271 R16 2.75739 -0.01748 0.00000 -0.04660 -0.04660 2.71079 R17 1.84156 -0.01203 0.00000 -0.02274 -0.02274 1.81882 R18 2.75064 -0.01722 0.00000 -0.04537 -0.04537 2.70527 R19 1.85014 -0.01098 0.00000 -0.02111 -0.02111 1.82903 A1 1.88812 0.00060 0.00000 0.00265 0.00264 1.89076 A2 1.89869 0.00054 0.00000 0.00355 0.00355 1.90224 A3 1.92229 -0.00062 0.00000 -0.00417 -0.00417 1.91812 A4 1.89344 0.00068 0.00000 0.00485 0.00485 1.89829 A5 1.93107 -0.00079 0.00000 -0.00495 -0.00496 1.92611 A6 1.92928 -0.00035 0.00000 -0.00158 -0.00158 1.92769 A7 1.92662 0.00057 0.00000 0.00169 0.00163 1.92825 A8 1.95051 -0.00196 0.00000 -0.01264 -0.01266 1.93786 A9 1.81904 0.00087 0.00000 0.00425 0.00425 1.82328 A10 1.92088 0.00026 0.00000 -0.00201 -0.00204 1.91884 A11 1.88745 -0.00002 0.00000 0.00812 0.00810 1.89555 A12 1.95632 0.00037 0.00000 0.00157 0.00158 1.95790 A13 1.89139 0.00024 0.00000 0.00293 0.00292 1.89431 A14 1.96926 -0.00124 0.00000 -0.01106 -0.01110 1.95815 A15 1.96823 0.00027 0.00000 -0.00148 -0.00156 1.96668 A16 1.93215 0.00025 0.00000 0.00130 0.00131 1.93345 A17 1.73333 0.00064 0.00000 0.01542 0.01541 1.74874 A18 1.95460 0.00011 0.00000 -0.00347 -0.00354 1.95106 A19 2.06613 0.00036 0.00000 0.00123 0.00123 2.06736 A20 2.11083 -0.00163 0.00000 -0.00696 -0.00697 2.10387 A21 2.06676 0.00124 0.00000 0.00680 0.00680 2.07355 A22 1.95095 -0.00066 0.00000 -0.00418 -0.00419 1.94677 A23 1.94752 -0.00020 0.00000 -0.00070 -0.00070 1.94681 A24 1.94000 -0.00099 0.00000 -0.00637 -0.00638 1.93362 A25 1.89432 0.00060 0.00000 0.00435 0.00435 1.89867 A26 1.85893 0.00068 0.00000 0.00316 0.00315 1.86208 A27 1.86788 0.00069 0.00000 0.00446 0.00446 1.87234 A28 1.91021 -0.00154 0.00000 -0.00607 -0.00607 1.90414 A29 1.74716 -0.00069 0.00000 -0.00419 -0.00419 1.74297 A30 1.90383 -0.00450 0.00000 -0.01769 -0.01769 1.88614 A31 1.72722 -0.00074 0.00000 -0.00452 -0.00452 1.72270 D1 -1.14684 0.00036 0.00000 0.00351 0.00352 -1.14331 D2 0.99711 -0.00028 0.00000 -0.00670 -0.00670 0.99041 D3 3.11341 -0.00035 0.00000 -0.00899 -0.00899 3.10442 D4 3.04968 0.00051 0.00000 0.00603 0.00603 3.05571 D5 -1.08956 -0.00013 0.00000 -0.00419 -0.00419 -1.09375 D6 1.02673 -0.00019 0.00000 -0.00647 -0.00648 1.02025 D7 0.95185 0.00040 0.00000 0.00422 0.00423 0.95608 D8 3.09579 -0.00024 0.00000 -0.00599 -0.00599 3.08980 D9 -1.07109 -0.00030 0.00000 -0.00828 -0.00828 -1.07938 D10 0.95268 -0.00005 0.00000 0.02986 0.02985 0.98253 D11 -1.19327 0.00029 0.00000 0.03350 0.03350 -1.15977 D12 2.85375 0.00098 0.00000 0.04914 0.04912 2.90288 D13 3.09989 -0.00050 0.00000 0.02181 0.02182 3.12171 D14 0.95394 -0.00017 0.00000 0.02545 0.02548 0.97941 D15 -1.28222 0.00053 0.00000 0.04109 0.04110 -1.24113 D16 -1.08204 -0.00010 0.00000 0.03174 0.03174 -1.05030 D17 3.05520 0.00023 0.00000 0.03538 0.03539 3.09059 D18 0.81904 0.00092 0.00000 0.05103 0.05101 0.87005 D19 2.76608 0.00075 0.00000 -0.00317 -0.00315 2.76292 D20 0.71589 -0.00033 0.00000 -0.01094 -0.01095 0.70494 D21 -1.40468 -0.00088 0.00000 -0.01491 -0.01492 -1.41960 D22 -0.48098 0.00023 0.00000 0.01393 0.01391 -0.46708 D23 2.96341 0.00011 0.00000 0.00874 0.00872 2.97213 D24 -2.60406 0.00061 0.00000 0.01697 0.01696 -2.58709 D25 0.84034 0.00048 0.00000 0.01178 0.01178 0.85212 D26 1.76227 -0.00036 0.00000 -0.00051 -0.00049 1.76179 D27 -1.07651 -0.00048 0.00000 -0.00570 -0.00568 -1.08219 D28 1.12407 -0.00029 0.00000 0.01784 0.01782 1.14189 D29 3.12300 0.00043 0.00000 0.02892 0.02893 -3.13126 D30 -1.11973 0.00110 0.00000 0.03732 0.03733 -1.08240 D31 -0.65548 0.00008 0.00000 0.00110 0.00109 -0.65439 D32 -2.78047 -0.00008 0.00000 -0.00104 -0.00104 -2.78151 D33 1.41910 -0.00015 0.00000 -0.00194 -0.00193 1.41717 D34 2.78902 0.00011 0.00000 -0.00315 -0.00316 2.78586 D35 0.66404 -0.00005 0.00000 -0.00529 -0.00529 0.65874 D36 -1.41958 -0.00012 0.00000 -0.00619 -0.00618 -1.42576 D37 -1.99404 0.00068 0.00000 0.07151 0.07151 -1.92253 D38 -1.69700 0.00166 0.00000 0.16706 0.16706 -1.52994 Item Value Threshold Converged? Maximum Force 0.017478 0.000450 NO RMS Force 0.004053 0.000300 NO Maximum Displacement 0.320882 0.001800 NO RMS Displacement 0.061017 0.001200 NO Predicted change in Energy=-2.310897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.157710 2.633868 -0.682393 2 6 0 -0.736768 2.255137 -0.190100 3 1 0 -0.729774 2.597880 0.844829 4 1 0 -1.614307 2.662657 -0.687830 5 6 0 -0.753129 0.739204 -0.243872 6 1 0 -0.847890 0.394476 -1.275706 7 6 0 0.511035 0.153852 0.387704 8 1 0 0.594199 0.530140 1.414043 9 6 0 1.728883 0.479484 -0.392072 10 1 0 1.627606 0.662050 -1.455030 11 6 0 3.073687 0.192349 0.157700 12 1 0 3.115469 0.378655 1.232553 13 1 0 3.842513 0.790057 -0.332357 14 1 0 3.337514 -0.862021 0.010283 15 8 0 -1.933260 0.369639 0.470190 16 8 0 -2.330008 -0.949633 0.070346 17 1 0 -3.131231 -0.739426 -0.419776 18 8 0 0.401774 -1.254154 0.641479 19 8 0 0.295697 -1.925473 -0.618466 20 1 0 -0.664781 -1.879231 -0.728647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088981 0.000000 3 H 1.766728 1.090229 0.000000 4 H 1.772259 1.088064 1.770774 0.000000 5 C 2.147482 1.516974 2.154180 2.153694 0.000000 6 H 2.525495 2.157069 3.060328 2.465286 1.092015 7 C 2.724046 2.511228 2.778820 3.459474 1.529587 8 H 3.001872 2.705617 2.520408 3.720618 2.146551 9 C 2.682208 3.045187 3.473113 4.003828 2.499960 10 H 2.577912 3.119012 3.820213 3.886004 2.672219 11 C 3.894829 4.346910 4.552477 5.366064 3.886493 12 H 4.183461 4.514959 4.456588 5.592434 4.156426 13 H 4.135207 4.810043 5.055670 5.780128 4.596775 14 H 4.776211 5.133868 5.404647 6.118109 4.400213 15 O 3.290491 2.328664 2.560038 2.588566 1.427996 16 O 4.426831 3.588425 3.968050 3.759747 2.331835 17 H 4.718603 3.841043 4.301609 3.734579 2.805826 18 O 4.114477 3.781921 4.019940 4.601419 2.468021 19 O 4.561876 4.327467 4.863491 4.970298 2.888054 20 H 4.587667 4.169917 4.746006 4.640260 2.664397 6 7 8 9 10 6 H 0.000000 7 C 2.161367 0.000000 8 H 3.054959 1.096303 0.000000 9 C 2.725398 1.482309 2.133571 0.000000 10 H 2.496364 2.213744 3.052361 1.083267 0.000000 11 C 4.180224 2.573241 2.800065 1.480944 2.216453 12 H 4.690398 2.747250 2.532329 2.138269 3.084988 13 H 4.800653 3.467274 3.697163 2.137160 2.486482 14 H 4.555234 3.027116 3.381484 2.132890 2.719139 15 O 2.055917 2.455188 2.702715 3.763888 4.058540 16 O 2.411464 3.064298 3.542067 4.327909 4.537290 17 H 2.689237 3.836153 4.342064 5.010710 5.067782 18 O 2.820503 1.434859 1.953865 2.415563 3.093518 19 O 2.668692 2.319987 3.201597 2.808753 3.028051 20 H 2.345750 2.600424 3.461389 3.377343 3.498682 11 12 13 14 15 11 C 0.000000 12 H 1.091680 0.000000 13 H 1.090185 1.773919 0.000000 14 H 1.096828 1.755713 1.761190 0.000000 15 O 5.019821 5.105972 5.846400 5.432270 0.000000 16 O 5.523737 5.724360 6.425629 5.668517 1.434491 17 H 6.301007 6.557557 7.140033 6.484184 1.859355 18 O 3.076610 3.221735 4.118961 3.028323 2.849286 19 O 3.578383 4.084898 4.476143 3.283124 3.379491 20 H 4.364996 4.820233 5.253365 4.195127 2.846694 16 17 18 19 20 16 O 0.000000 17 H 0.962478 0.000000 18 O 2.807412 3.724692 0.000000 19 O 2.884623 3.631807 1.431566 0.000000 20 H 2.067734 2.734581 1.845401 0.967882 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 -0.142655 2.639089 0.674791 2 6 0 0.753250 2.250635 0.192779 3 1 0 0.757911 2.586909 -0.844283 4 1 0 1.629412 2.654743 0.695692 5 6 0 0.757790 0.734991 0.256121 6 1 0 0.840903 0.396060 1.290875 7 6 0 -0.505126 0.155091 -0.382938 8 1 0 -0.576455 0.525528 -1.412292 9 6 0 -1.727302 0.494658 0.384016 10 1 0 -1.634000 0.683144 1.446671 11 6 0 -3.069339 0.214074 -0.175809 12 1 0 -3.100285 0.393927 -1.252128 13 1 0 -3.837943 0.820548 0.303714 14 1 0 -3.342336 -0.837359 -0.024173 15 8 0 1.941346 0.352185 -0.445183 16 8 0 2.324680 -0.967460 -0.033654 17 1 0 3.123120 -0.760136 0.462204 18 8 0 -0.404185 -1.255256 -0.626976 19 8 0 -0.314204 -1.919412 0.638006 20 1 0 0.645589 -1.879617 0.756373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1957685 1.2622775 0.8887827 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 509.9561403613 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 = 509.9444588825 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002275 0.001938 0.004428 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835014152 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000333413 0.000405144 0.000208351 2 6 0.000742940 0.000723973 -0.001378091 3 1 -0.000002268 -0.000075351 -0.000030246 4 1 0.000019371 0.000326400 0.000104223 5 6 -0.002554144 0.002718073 0.003748290 6 1 -0.000212117 0.000308373 -0.000615198 7 6 0.000318727 -0.002698304 0.002272987 8 1 -0.000232284 0.000967283 -0.000276966 9 6 0.001530410 0.000725303 -0.000611094 10 1 0.000046187 0.000344592 0.000148477 11 6 0.000243114 0.000197091 -0.000209257 12 1 -0.000001004 -0.000035004 -0.000020016 13 1 0.000174264 -0.000224199 0.000112922 14 1 0.000105266 -0.000117941 0.000091971 15 8 0.001622476 -0.004978325 -0.002458463 16 8 0.000728098 0.005071496 0.000073215 17 1 -0.000342521 -0.001902029 -0.000182264 18 8 0.001572311 -0.000202598 -0.004699038 19 8 -0.003013886 0.002828390 0.004821737 20 1 -0.000411530 -0.004382367 -0.001101540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005071496 RMS 0.001817354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010132372 RMS 0.001700916 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-03 DEPred=-2.31D-03 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3552D-01 Trust test= 6.23D-01 RLast= 2.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00379 0.00509 0.00801 0.00856 Eigenvalues --- 0.00877 0.00996 0.01146 0.01209 0.04277 Eigenvalues --- 0.04398 0.04983 0.05253 0.05638 0.05706 Eigenvalues --- 0.07142 0.07295 0.07339 0.08293 0.15157 Eigenvalues --- 0.15436 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16210 0.18430 Eigenvalues --- 0.19386 0.20350 0.21865 0.22904 0.25100 Eigenvalues --- 0.28611 0.29973 0.31941 0.33288 0.33398 Eigenvalues --- 0.33588 0.33886 0.33961 0.34076 0.34152 Eigenvalues --- 0.34264 0.34333 0.34707 0.35091 0.37334 Eigenvalues --- 0.38823 0.39649 0.51207 0.52159 RFO step: Lambda=-3.60158262D-03 EMin= 2.45700474D-03 Quartic linear search produced a step of -0.25706. Iteration 1 RMS(Cart)= 0.09642218 RMS(Int)= 0.02203497 Iteration 2 RMS(Cart)= 0.03713047 RMS(Int)= 0.00382905 Iteration 3 RMS(Cart)= 0.00368817 RMS(Int)= 0.00001860 Iteration 4 RMS(Cart)= 0.00001726 RMS(Int)= 0.00001515 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 -0.00023 0.00265 -0.01319 -0.01053 2.04734 R2 2.06023 -0.00005 0.00280 -0.01349 -0.01069 2.04955 R3 2.05614 0.00006 0.00306 -0.01447 -0.01141 2.04473 R4 2.86667 0.00135 0.00596 -0.02487 -0.01891 2.84775 R5 2.06361 0.00050 0.00225 -0.00960 -0.00735 2.05626 R6 2.89050 0.00149 0.00646 -0.02673 -0.02027 2.87023 R7 2.69852 -0.00247 0.00582 -0.03265 -0.02683 2.67169 R8 2.07171 0.00006 0.00234 -0.01103 -0.00870 2.06302 R9 2.80116 0.00218 0.00523 -0.01985 -0.01462 2.78654 R10 2.71149 0.00169 0.00740 -0.03192 -0.02452 2.68697 R11 2.04708 -0.00009 0.00270 -0.01307 -0.01038 2.03670 R12 2.79858 0.00050 0.00516 -0.02345 -0.01829 2.78029 R13 2.06298 -0.00003 0.00296 -0.01419 -0.01123 2.05175 R14 2.06015 -0.00005 0.00318 -0.01531 -0.01213 2.04802 R15 2.07271 0.00013 0.00324 -0.01517 -0.01193 2.06077 R16 2.71079 -0.00299 0.01198 -0.06349 -0.05151 2.65929 R17 1.81882 -0.00004 0.00584 -0.02801 -0.02217 1.79665 R18 2.70527 -0.00229 0.01166 -0.06046 -0.04879 2.65647 R19 1.82903 0.00032 0.00543 -0.02546 -0.02003 1.80900 A1 1.89076 -0.00023 -0.00068 0.00198 0.00130 1.89206 A2 1.90224 -0.00043 -0.00091 0.00317 0.00226 1.90450 A3 1.91812 0.00072 0.00107 -0.00121 -0.00014 1.91798 A4 1.89829 -0.00015 -0.00125 0.00440 0.00315 1.90144 A5 1.92611 -0.00032 0.00128 -0.00807 -0.00680 1.91931 A6 1.92769 0.00038 0.00041 -0.00005 0.00036 1.92805 A7 1.92825 -0.00065 -0.00042 -0.00078 -0.00122 1.92704 A8 1.93786 0.00055 0.00325 -0.00821 -0.00498 1.93288 A9 1.82328 0.00194 -0.00109 0.01968 0.01859 1.84187 A10 1.91884 0.00016 0.00052 -0.00634 -0.00584 1.91301 A11 1.89555 -0.00072 -0.00208 -0.00231 -0.00442 1.89112 A12 1.95790 -0.00126 -0.00040 -0.00083 -0.00125 1.95665 A13 1.89431 -0.00007 -0.00075 -0.00100 -0.00183 1.89248 A14 1.95815 -0.00066 0.00285 -0.01282 -0.00998 1.94817 A15 1.96668 0.00104 0.00040 0.00643 0.00686 1.97354 A16 1.93345 -0.00011 -0.00034 -0.00422 -0.00461 1.92884 A17 1.74874 -0.00069 -0.00396 0.01162 0.00766 1.75640 A18 1.95106 0.00048 0.00091 0.00239 0.00335 1.95441 A19 2.06736 0.00010 -0.00032 0.00197 0.00165 2.06901 A20 2.10387 -0.00008 0.00179 -0.00881 -0.00702 2.09685 A21 2.07355 -0.00002 -0.00175 0.00812 0.00637 2.07992 A22 1.94677 -0.00009 0.00108 -0.00563 -0.00456 1.94221 A23 1.94681 0.00041 0.00018 0.00132 0.00151 1.94832 A24 1.93362 0.00007 0.00164 -0.00760 -0.00597 1.92765 A25 1.89867 -0.00011 -0.00112 0.00506 0.00395 1.90262 A26 1.86208 -0.00010 -0.00081 0.00291 0.00208 1.86416 A27 1.87234 -0.00021 -0.00115 0.00454 0.00340 1.87574 A28 1.90414 -0.00176 0.00156 -0.01288 -0.01132 1.89282 A29 1.74297 0.00351 0.00108 0.01174 0.01281 1.75578 A30 1.88614 0.01013 0.00455 0.00972 0.01427 1.90041 A31 1.72270 0.00556 0.00116 0.02118 0.02235 1.74504 D1 -1.14331 -0.00013 -0.00091 0.00401 0.00311 -1.14020 D2 0.99041 0.00001 0.00172 -0.01021 -0.00848 0.98193 D3 3.10442 -0.00004 0.00231 -0.00368 -0.00137 3.10304 D4 3.05571 -0.00010 -0.00155 0.00737 0.00582 3.06153 D5 -1.09375 0.00004 0.00108 -0.00685 -0.00577 -1.09952 D6 1.02025 -0.00001 0.00167 -0.00032 0.00134 1.02159 D7 0.95608 0.00005 -0.00109 0.00714 0.00605 0.96213 D8 3.08980 0.00018 0.00154 -0.00708 -0.00554 3.08426 D9 -1.07938 0.00014 0.00213 -0.00055 0.00157 -1.07781 D10 0.98253 -0.00007 -0.00767 -0.07047 -0.07815 0.90438 D11 -1.15977 0.00056 -0.00861 -0.05595 -0.06459 -1.22436 D12 2.90288 -0.00041 -0.01263 -0.05385 -0.06648 2.83639 D13 3.12171 -0.00041 -0.00561 -0.08137 -0.08697 3.03474 D14 0.97941 0.00022 -0.00655 -0.06685 -0.07341 0.90600 D15 -1.24113 -0.00075 -0.01056 -0.06475 -0.07530 -1.31643 D16 -1.05030 -0.00205 -0.00816 -0.08926 -0.09740 -1.14770 D17 3.09059 -0.00143 -0.00910 -0.07473 -0.08384 3.00675 D18 0.87005 -0.00239 -0.01311 -0.07264 -0.08573 0.78431 D19 2.76292 -0.00036 0.00081 -0.00489 -0.00411 2.75882 D20 0.70494 -0.00027 0.00281 -0.01309 -0.01026 0.69468 D21 -1.41960 0.00083 0.00384 -0.00297 0.00088 -1.41872 D22 -0.46708 -0.00047 -0.00357 0.01678 0.01323 -0.45385 D23 2.97213 -0.00047 -0.00224 0.01051 0.00830 2.98043 D24 -2.58709 0.00016 -0.00436 0.02998 0.02560 -2.56150 D25 0.85212 0.00016 -0.00303 0.02371 0.02066 0.87278 D26 1.76179 0.00079 0.00013 0.01696 0.01709 1.77887 D27 -1.08219 0.00079 0.00146 0.01070 0.01215 -1.07004 D28 1.14189 -0.00168 -0.00458 -0.07875 -0.08334 1.05856 D29 -3.13126 -0.00173 -0.00744 -0.07102 -0.07845 3.07347 D30 -1.08240 -0.00203 -0.00960 -0.06860 -0.07820 -1.16059 D31 -0.65439 0.00004 -0.00028 -0.00032 -0.00061 -0.65500 D32 -2.78151 -0.00005 0.00027 -0.00379 -0.00352 -2.78503 D33 1.41717 -0.00010 0.00050 -0.00532 -0.00481 1.41236 D34 2.78586 0.00002 0.00081 -0.00557 -0.00476 2.78110 D35 0.65874 -0.00007 0.00136 -0.00904 -0.00768 0.65107 D36 -1.42576 -0.00012 0.00159 -0.01056 -0.00897 -1.43473 D37 -1.92253 -0.00037 -0.01838 0.03521 0.01683 -1.90570 D38 -1.52994 -0.00606 -0.04294 -0.35434 -0.39729 -1.92723 Item Value Threshold Converged? Maximum Force 0.010132 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.591966 0.001800 NO RMS Displacement 0.116827 0.001200 NO Predicted change in Energy=-2.470969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161493 2.677096 -0.585325 2 6 0 -0.737532 2.271488 -0.136986 3 1 0 -0.760850 2.562880 0.907451 4 1 0 -1.601935 2.687836 -0.637229 5 6 0 -0.734952 0.768929 -0.252129 6 1 0 -0.793222 0.468243 -1.296260 7 6 0 0.516848 0.183212 0.377842 8 1 0 0.614348 0.583781 1.388708 9 6 0 1.719942 0.489767 -0.417746 10 1 0 1.606547 0.670284 -1.474227 11 6 0 3.056689 0.190894 0.119282 12 1 0 3.105041 0.384908 1.186449 13 1 0 3.826025 0.768482 -0.379782 14 1 0 3.296412 -0.863698 -0.020689 15 8 0 -1.911690 0.337120 0.401823 16 8 0 -2.244484 -0.942764 -0.079272 17 1 0 -3.019691 -0.740970 -0.591380 18 8 0 0.402733 -1.206490 0.656159 19 8 0 0.175644 -1.894634 -0.548418 20 1 0 -0.732425 -2.166856 -0.415392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083408 0.000000 3 H 1.758449 1.084575 0.000000 4 H 1.764225 1.082026 1.763257 0.000000 5 C 2.134417 1.506967 2.136248 2.140599 0.000000 6 H 2.509171 2.144460 3.040542 2.452536 1.088125 7 C 2.696929 2.489863 2.752421 3.434058 1.518859 8 H 2.912705 2.646446 2.457562 3.666521 2.132425 9 C 2.690957 3.048366 3.494034 3.989304 2.476261 10 H 2.627855 3.137957 3.854722 3.881422 2.643080 11 C 3.880699 4.334820 4.563018 5.339457 3.853390 12 H 4.130106 4.480629 4.445955 5.548414 4.118559 13 H 4.136888 4.810824 5.090801 5.763067 4.562763 14 H 4.762746 5.110345 5.391128 6.081720 4.355564 15 O 3.278420 2.326100 2.556189 2.588714 1.413798 16 O 4.375866 3.550444 3.932472 3.729000 2.288768 17 H 4.669384 3.806525 4.273674 3.710640 2.759514 18 O 4.084326 3.745080 3.952876 4.566982 2.453895 19 O 4.571901 4.284827 4.781842 4.915964 2.830467 20 H 4.928675 4.447071 4.911327 4.936932 2.940323 6 7 8 9 10 6 H 0.000000 7 C 2.144795 0.000000 8 H 3.033753 1.091701 0.000000 9 C 2.662375 1.474575 2.120012 0.000000 10 H 2.414826 2.203371 3.031227 1.077774 0.000000 11 C 4.111264 2.552979 2.780438 1.471263 2.207260 12 H 4.622471 2.719056 2.506793 2.122012 3.066940 13 H 4.718847 3.444878 3.671041 2.124784 2.476597 14 H 4.486229 2.996802 3.357836 2.115367 2.705830 15 O 2.037560 2.433529 2.723170 3.726090 4.001070 16 O 2.361814 3.016908 3.557840 4.228875 4.402075 17 H 2.629870 3.781616 4.345337 4.899896 4.916619 18 O 2.836720 1.421885 1.945888 2.401166 3.083828 19 O 2.661045 2.300397 3.176077 2.843818 3.079515 20 H 2.779096 2.777180 3.554516 3.615488 3.826394 11 12 13 14 15 11 C 0.000000 12 H 1.085737 0.000000 13 H 1.083767 1.766359 0.000000 14 H 1.090515 1.747233 1.753125 0.000000 15 O 4.978554 5.077944 5.806751 5.361419 0.000000 16 O 5.424669 5.655279 6.314250 5.541770 1.407234 17 H 6.188360 6.476158 7.013348 6.343021 1.837498 18 O 3.047031 3.180601 4.085660 2.991489 2.793560 19 O 3.618794 4.097248 4.521715 3.328742 3.200102 20 H 4.494691 4.878887 5.421895 4.252710 2.885898 16 17 18 19 20 16 O 0.000000 17 H 0.950748 0.000000 18 O 2.760103 3.672336 0.000000 19 O 2.642570 3.397492 1.405745 0.000000 20 H 1.974260 2.701057 1.832787 0.957283 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 -0.193777 2.665316 0.574366 2 6 0 0.707375 2.270789 0.120442 3 1 0 0.718874 2.559395 -0.924965 4 1 0 1.569675 2.700454 0.612993 5 6 0 0.726347 0.768682 0.239873 6 1 0 0.796551 0.471903 1.284388 7 6 0 -0.521940 0.163955 -0.379010 8 1 0 -0.632496 0.560166 -1.390250 9 6 0 -1.723164 0.456282 0.424717 10 1 0 -1.604376 0.641453 1.479799 11 6 0 -3.059643 0.137476 -0.101403 12 1 0 -3.118634 0.327663 -1.168724 13 1 0 -3.833110 0.705900 0.401780 14 1 0 -3.283768 -0.919894 0.043362 15 8 0 1.904002 0.351168 -0.421668 16 8 0 2.257974 -0.922596 0.060551 17 1 0 3.034133 -0.708655 0.566246 18 8 0 -0.390781 -1.224861 -0.654224 19 8 0 -0.145244 -1.906265 0.550566 20 1 0 0.765469 -2.166367 0.411498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2265065 1.3074328 0.9091855 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 515.7923020946 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 = 515.7807283057 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000828 -0.003892 -0.011638 Ang= -1.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831790392 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002718714 0.001969011 -0.001384728 2 6 -0.000056780 0.001300840 -0.000085258 3 1 -0.000292117 0.002057832 0.003587048 4 1 -0.003129119 0.002415883 -0.001713846 5 6 0.000141984 0.002581007 -0.001930295 6 1 -0.000161395 -0.001098174 -0.002735953 7 6 -0.000956233 0.000042649 0.000378974 8 1 0.000541631 0.000973881 0.003046510 9 6 0.001474018 0.001621911 -0.001411029 10 1 -0.000211657 0.000996843 -0.003758186 11 6 0.001121727 0.000366690 -0.000401610 12 1 0.000863458 0.000522413 0.003940826 13 1 0.003594062 0.001803214 -0.001592271 14 1 0.001817301 -0.004117502 -0.000091913 15 8 -0.000573726 0.006243428 0.005457839 16 8 -0.003895701 -0.009376099 0.005411693 17 1 -0.009821453 -0.000215994 -0.006526552 18 8 0.001450057 0.000377012 0.011946261 19 8 0.012349713 -0.009864861 -0.010330351 20 1 -0.006974483 0.001400015 -0.001807158 ------------------------------------------------------------------- Cartesian Forces: Max 0.012349713 RMS 0.004195884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026347952 RMS 0.005592612 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.22D-03 DEPred=-2.47D-03 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.98D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73113. Iteration 1 RMS(Cart)= 0.07105674 RMS(Int)= 0.01152740 Iteration 2 RMS(Cart)= 0.01942008 RMS(Int)= 0.00100297 Iteration 3 RMS(Cart)= 0.00100098 RMS(Int)= 0.00000321 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000298 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04734 0.00356 0.00770 0.00000 0.00770 2.05504 R2 2.04955 0.00401 0.00781 0.00000 0.00781 2.05736 R3 2.04473 0.00422 0.00834 0.00000 0.00834 2.05308 R4 2.84775 0.00775 0.01383 0.00000 0.01383 2.86158 R5 2.05626 0.00294 0.00537 0.00000 0.00537 2.06163 R6 2.87023 0.01465 0.01482 0.00000 0.01482 2.88505 R7 2.67169 0.01493 0.01962 0.00000 0.01962 2.69131 R8 2.06302 0.00323 0.00636 0.00000 0.00636 2.06937 R9 2.78654 0.00910 0.01069 0.00000 0.01069 2.79723 R10 2.68697 0.00732 0.01793 0.00000 0.01793 2.70490 R11 2.03670 0.00387 0.00759 0.00000 0.00759 2.04429 R12 2.78029 0.00769 0.01337 0.00000 0.01337 2.79366 R13 2.05175 0.00401 0.00821 0.00000 0.00821 2.05996 R14 2.04802 0.00425 0.00887 0.00000 0.00887 2.05689 R15 2.06077 0.00439 0.00872 0.00000 0.00872 2.06950 R16 2.65929 0.01235 0.03766 0.00000 0.03766 2.69695 R17 1.79665 0.01148 0.01621 0.00000 0.01621 1.81286 R18 2.65647 0.01368 0.03567 0.00000 0.03567 2.69215 R19 1.80900 0.00597 0.01464 0.00000 0.01464 1.82365 A1 1.89206 -0.00078 -0.00095 0.00000 -0.00095 1.89111 A2 1.90450 -0.00080 -0.00165 0.00000 -0.00165 1.90285 A3 1.91798 0.00059 0.00010 0.00000 0.00010 1.91808 A4 1.90144 -0.00104 -0.00231 0.00000 -0.00231 1.89914 A5 1.91931 0.00115 0.00497 0.00000 0.00497 1.92428 A6 1.92805 0.00082 -0.00026 0.00000 -0.00026 1.92779 A7 1.92704 0.00094 0.00089 0.00000 0.00090 1.92793 A8 1.93288 -0.00315 0.00364 0.00000 0.00365 1.93652 A9 1.84187 -0.00591 -0.01359 0.00000 -0.01359 1.82828 A10 1.91301 0.00014 0.00427 0.00000 0.00427 1.91728 A11 1.89112 0.00084 0.00323 0.00000 0.00324 1.89437 A12 1.95665 0.00707 0.00092 0.00000 0.00092 1.95756 A13 1.89248 -0.00474 0.00134 0.00000 0.00135 1.89383 A14 1.94817 0.00239 0.00730 0.00000 0.00730 1.95547 A15 1.97354 0.00804 -0.00502 0.00000 -0.00502 1.96852 A16 1.92884 0.00078 0.00337 0.00000 0.00338 1.93222 A17 1.75640 0.00053 -0.00560 0.00000 -0.00560 1.75080 A18 1.95441 -0.00731 -0.00245 0.00000 -0.00245 1.95196 A19 2.06901 -0.00063 -0.00121 0.00000 -0.00121 2.06780 A20 2.09685 0.00172 0.00513 0.00000 0.00513 2.10198 A21 2.07992 -0.00102 -0.00466 0.00000 -0.00466 2.07527 A22 1.94221 0.00060 0.00333 0.00000 0.00333 1.94554 A23 1.94832 0.00075 -0.00110 0.00000 -0.00110 1.94722 A24 1.92765 0.00107 0.00436 0.00000 0.00437 1.93201 A25 1.90262 -0.00075 -0.00289 0.00000 -0.00289 1.89973 A26 1.86416 -0.00087 -0.00152 0.00000 -0.00152 1.86264 A27 1.87574 -0.00095 -0.00249 0.00000 -0.00249 1.87325 A28 1.89282 0.02635 0.00828 0.00000 0.00828 1.90109 A29 1.75578 0.00483 -0.00937 0.00000 -0.00937 1.74641 A30 1.90041 0.00108 -0.01043 0.00000 -0.01043 1.88998 A31 1.74504 0.00176 -0.01634 0.00000 -0.01634 1.72871 D1 -1.14020 -0.00013 -0.00227 0.00000 -0.00228 -1.14248 D2 0.98193 -0.00143 0.00620 0.00000 0.00620 0.98813 D3 3.10304 0.00170 0.00100 0.00000 0.00100 3.10405 D4 3.06153 -0.00025 -0.00426 0.00000 -0.00426 3.05727 D5 -1.09952 -0.00155 0.00422 0.00000 0.00422 -1.09530 D6 1.02159 0.00159 -0.00098 0.00000 -0.00098 1.02062 D7 0.96213 -0.00023 -0.00443 0.00000 -0.00443 0.95770 D8 3.08426 -0.00153 0.00405 0.00000 0.00405 3.08831 D9 -1.07781 0.00161 -0.00115 0.00000 -0.00115 -1.07895 D10 0.90438 -0.00009 0.05714 0.00000 0.05714 0.96152 D11 -1.22436 0.00060 0.04722 0.00000 0.04723 -1.17713 D12 2.83639 0.00195 0.04861 0.00000 0.04861 2.88500 D13 3.03474 -0.00089 0.06358 0.00000 0.06358 3.09832 D14 0.90600 -0.00020 0.05367 0.00000 0.05367 0.95968 D15 -1.31643 0.00115 0.05506 0.00000 0.05505 -1.26137 D16 -1.14770 0.00487 0.07121 0.00000 0.07121 -1.07649 D17 3.00675 0.00556 0.06130 0.00000 0.06130 3.06804 D18 0.78431 0.00690 0.06268 0.00000 0.06268 0.84699 D19 2.75882 -0.00166 0.00300 0.00000 0.00301 2.76182 D20 0.69468 -0.00006 0.00750 0.00000 0.00750 0.70218 D21 -1.41872 -0.00527 -0.00064 0.00000 -0.00065 -1.41937 D22 -0.45385 -0.00344 -0.00967 0.00000 -0.00968 -0.46352 D23 2.98043 -0.00353 -0.00607 0.00000 -0.00607 2.97436 D24 -2.56150 0.00043 -0.01871 0.00000 -0.01871 -2.58021 D25 0.87278 0.00035 -0.01511 0.00000 -0.01510 0.85768 D26 1.77887 0.00342 -0.01249 0.00000 -0.01249 1.76638 D27 -1.07004 0.00334 -0.00889 0.00000 -0.00889 -1.07892 D28 1.05856 0.00955 0.06093 0.00000 0.06093 1.11949 D29 3.07347 0.00764 0.05736 0.00000 0.05736 3.13083 D30 -1.16059 0.00576 0.05717 0.00000 0.05717 -1.10342 D31 -0.65500 0.00001 0.00044 0.00000 0.00045 -0.65455 D32 -2.78503 0.00002 0.00257 0.00000 0.00257 -2.78246 D33 1.41236 0.00000 0.00352 0.00000 0.00352 1.41588 D34 2.78110 -0.00015 0.00348 0.00000 0.00348 2.78458 D35 0.65107 -0.00014 0.00561 0.00000 0.00561 0.65668 D36 -1.43473 -0.00015 0.00656 0.00000 0.00655 -1.42817 D37 -1.90570 -0.00070 -0.01230 0.00000 -0.01230 -1.91801 D38 -1.92723 0.00741 0.29047 0.00000 0.29047 -1.63676 Item Value Threshold Converged? Maximum Force 0.026348 0.000450 NO RMS Force 0.005593 0.000300 NO Maximum Displacement 0.429617 0.001800 NO RMS Displacement 0.084724 0.001200 NO Predicted change in Energy=-3.749219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.159836 2.645836 -0.657676 2 6 0 -0.736111 2.259879 -0.177120 3 1 0 -0.737655 2.589517 0.860485 4 1 0 -1.610012 2.669344 -0.676108 5 6 0 -0.747312 0.747232 -0.246594 6 1 0 -0.831894 0.413599 -1.281847 7 6 0 0.513406 0.162292 0.385272 8 1 0 0.600077 0.545816 1.407312 9 6 0 1.727512 0.482448 -0.398646 10 1 0 1.623243 0.663774 -1.460022 11 6 0 3.070053 0.192651 0.148247 12 1 0 3.113264 0.381708 1.220940 13 1 0 3.839128 0.784742 -0.344397 14 1 0 3.327555 -0.861892 0.003532 15 8 0 -1.926998 0.360851 0.451500 16 8 0 -2.306349 -0.948776 0.029884 17 1 0 -3.100661 -0.741531 -0.466524 18 8 0 0.402878 -1.240685 0.646541 19 8 0 0.264064 -1.917812 -0.599164 20 1 0 -0.699083 -1.959487 -0.642736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087482 0.000000 3 H 1.764504 1.088709 0.000000 4 H 1.770101 1.086441 1.768755 0.000000 5 C 2.143969 1.514283 2.149356 2.150174 0.000000 6 H 2.521112 2.153683 3.055010 2.461864 1.090969 7 C 2.716753 2.505484 2.771715 3.452643 1.526702 8 H 2.977931 2.689579 2.503051 3.706009 2.142763 9 C 2.684204 3.045943 3.478821 3.999820 2.493588 10 H 2.591117 3.124090 3.829762 3.884684 2.664376 11 C 3.890629 4.343522 4.555315 5.358785 3.877594 12 H 4.168718 4.505528 4.453530 5.580449 4.146241 13 H 4.135094 4.810075 5.065165 5.775369 4.587636 14 H 4.772399 5.127521 5.401160 6.108282 4.388210 15 O 3.287295 2.328021 2.559054 2.588651 1.424179 16 O 4.413168 3.578264 3.958563 3.751547 2.320233 17 H 4.705490 3.831881 4.294255 3.728273 2.793391 18 O 4.106714 3.772223 4.002129 4.592325 2.464233 19 O 4.565213 4.316431 4.842523 4.955813 2.872220 20 H 4.684759 4.245141 4.791096 4.717730 2.735979 6 7 8 9 10 6 H 0.000000 7 C 2.156913 0.000000 8 H 3.049525 1.095066 0.000000 9 C 2.708384 1.480229 2.129931 0.000000 10 H 2.474274 2.210957 3.046700 1.081790 0.000000 11 C 4.161632 2.567791 2.794772 1.478341 2.213988 12 H 4.672176 2.739661 2.525425 2.133897 3.080142 13 H 4.778599 3.461255 3.690124 2.133834 2.483827 14 H 4.536529 3.018959 3.375111 2.128177 2.715571 15 O 2.050982 2.449364 2.708117 3.754061 4.043500 16 O 2.398067 3.051523 3.546608 4.301636 4.501314 17 H 2.673272 3.821509 4.343269 4.981364 5.027643 18 O 2.824889 1.431371 1.951729 2.411692 3.090932 19 O 2.665081 2.314760 3.195045 2.818357 3.041879 20 H 2.461227 2.651202 3.488131 3.451230 3.597589 11 12 13 14 15 11 C 0.000000 12 H 1.090082 0.000000 13 H 1.088460 1.771890 0.000000 14 H 1.095131 1.753437 1.759024 0.000000 15 O 5.009070 5.098697 5.836210 5.413511 0.000000 16 O 5.497506 5.706225 6.396254 5.634636 1.427162 17 H 6.271233 6.536212 7.106694 6.446503 1.853510 18 O 3.068644 3.210652 4.110003 3.018390 2.833952 19 O 3.589743 4.088827 4.488851 3.295934 3.331209 20 H 4.411773 4.846490 5.311794 4.223291 2.844134 16 17 18 19 20 16 O 0.000000 17 H 0.959324 0.000000 18 O 2.793813 3.709832 0.000000 19 O 2.818113 3.566877 1.424623 0.000000 20 H 2.014264 2.698527 1.842072 0.965032 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 -0.157800 2.646521 0.648789 2 6 0 0.739587 2.256914 0.173898 3 1 0 0.745590 2.580827 -0.865492 4 1 0 1.611988 2.668137 0.674062 5 6 0 0.748779 0.744660 0.251743 6 1 0 0.828906 0.416642 1.289142 7 6 0 -0.510114 0.157666 -0.381854 8 1 0 -0.592326 0.535651 -1.406324 9 6 0 -1.726925 0.483504 0.395500 10 1 0 -1.626624 0.670558 1.456264 11 6 0 -3.067638 0.192210 -0.155073 12 1 0 -3.106412 0.375400 -1.228952 13 1 0 -3.837964 0.787871 0.331270 14 1 0 -3.326916 -0.861230 -0.005570 15 8 0 1.930758 0.353111 -0.439561 16 8 0 2.306945 -0.954599 -0.009250 17 1 0 3.099536 -0.745516 0.489134 18 8 0 -0.400169 -1.246852 -0.634957 19 8 0 -0.267033 -1.917260 0.614994 20 1 0 0.695887 -1.959779 0.662588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2040065 1.2745411 0.8941365 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 511.5194306740 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 = 511.5077629054 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000370 -0.001201 -0.003416 Ang= -0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000457 0.002705 0.008214 Ang= 0.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.835569623 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0056 = 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 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 0.000467651 0.000774542 -0.000243759 2 6 0.000474609 0.000865545 -0.000958813 3 1 -0.000052033 0.000551910 0.000914684 4 1 -0.000821973 0.000887884 -0.000383518 5 6 -0.001621796 0.002648859 0.001970144 6 1 -0.000137827 -0.000228597 -0.001074031 7 6 -0.000105899 -0.001937665 0.001690406 8 1 -0.000023255 0.000967299 0.000633421 9 6 0.001470234 0.000970672 -0.000812548 10 1 -0.000023841 0.000500811 -0.000887635 11 6 0.000452121 0.000241726 -0.000256374 12 1 0.000226636 0.000107195 0.001037001 13 1 0.001080335 0.000326882 -0.000331063 14 1 0.000582218 -0.001172141 0.000043199 15 8 0.001120301 -0.002160395 -0.000516855 16 8 -0.000162068 0.001038213 0.001799139 17 1 -0.002763957 -0.001518475 -0.001864014 18 8 0.001297809 -0.000213073 -0.000774311 19 8 0.001019464 -0.000883409 0.001625128 20 1 -0.002478731 -0.001767782 -0.001610198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763957 RMS 0.001156223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006428325 RMS 0.001480439 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00379 0.00515 0.00854 0.00869 Eigenvalues --- 0.00877 0.00995 0.01162 0.03202 0.04268 Eigenvalues --- 0.04361 0.05093 0.05528 0.05654 0.05715 Eigenvalues --- 0.07145 0.07322 0.07352 0.08273 0.14885 Eigenvalues --- 0.15404 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16077 0.16593 0.18527 Eigenvalues --- 0.19574 0.20651 0.22065 0.23717 0.28351 Eigenvalues --- 0.29790 0.30732 0.32639 0.33288 0.33406 Eigenvalues --- 0.33593 0.33957 0.34053 0.34089 0.34179 Eigenvalues --- 0.34304 0.34473 0.34970 0.36543 0.37311 Eigenvalues --- 0.38807 0.41120 0.51889 0.52990 RFO step: Lambda=-7.92327239D-04 EMin= 2.61409100D-03 Quartic linear search produced a step of 0.02763. Iteration 1 RMS(Cart)= 0.04229974 RMS(Int)= 0.00114094 Iteration 2 RMS(Cart)= 0.00122965 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05504 0.00077 -0.00008 0.00124 0.00116 2.05620 R2 2.05736 0.00104 -0.00008 0.00191 0.00183 2.05919 R3 2.05308 0.00117 -0.00008 0.00216 0.00208 2.05515 R4 2.86158 0.00304 -0.00014 0.00745 0.00731 2.86889 R5 2.06163 0.00110 -0.00005 0.00221 0.00216 2.06379 R6 2.88505 0.00414 -0.00015 0.01179 0.01164 2.89669 R7 2.69131 0.00193 -0.00020 0.00306 0.00286 2.69417 R8 2.06937 0.00093 -0.00006 0.00179 0.00172 2.07110 R9 2.79723 0.00395 -0.00011 0.00918 0.00907 2.80630 R10 2.70490 0.00268 -0.00018 0.00395 0.00377 2.70867 R11 2.04429 0.00096 -0.00008 0.00167 0.00159 2.04588 R12 2.79366 0.00241 -0.00014 0.00498 0.00485 2.79851 R13 2.05996 0.00105 -0.00008 0.00190 0.00182 2.06178 R14 2.05689 0.00109 -0.00009 0.00193 0.00184 2.05873 R15 2.06950 0.00126 -0.00009 0.00243 0.00234 2.07184 R16 2.69695 0.00124 -0.00038 -0.00067 -0.00105 2.69589 R17 1.81286 0.00292 -0.00016 0.00328 0.00312 1.81598 R18 2.69215 0.00139 -0.00036 -0.00008 -0.00044 2.69171 R19 1.82365 0.00262 -0.00015 0.00267 0.00252 1.82617 A1 1.89111 -0.00038 0.00001 -0.00187 -0.00186 1.88925 A2 1.90285 -0.00052 0.00002 -0.00207 -0.00206 1.90079 A3 1.91808 0.00064 0.00000 0.00348 0.00347 1.92155 A4 1.89914 -0.00040 0.00002 -0.00247 -0.00244 1.89670 A5 1.92428 0.00011 -0.00005 0.00003 -0.00002 1.92425 A6 1.92779 0.00051 0.00000 0.00273 0.00273 1.93052 A7 1.92793 -0.00032 -0.00001 -0.00412 -0.00413 1.92380 A8 1.93652 0.00034 -0.00004 0.00137 0.00131 1.93784 A9 1.82828 0.00032 0.00014 0.00365 0.00377 1.83205 A10 1.91728 -0.00010 -0.00004 -0.00229 -0.00233 1.91495 A11 1.89437 -0.00023 -0.00003 -0.00259 -0.00261 1.89175 A12 1.95756 -0.00001 -0.00001 0.00405 0.00403 1.96159 A13 1.89383 -0.00078 -0.00001 -0.01010 -0.01010 1.88373 A14 1.95547 0.00054 -0.00007 0.00452 0.00437 1.95984 A15 1.96852 0.00106 0.00005 0.01144 0.01145 1.97997 A16 1.93222 -0.00020 -0.00003 -0.00728 -0.00732 1.92490 A17 1.75080 -0.00011 0.00006 -0.00169 -0.00159 1.74922 A18 1.95196 -0.00061 0.00002 0.00141 0.00134 1.95330 A19 2.06780 -0.00009 0.00001 0.00015 0.00016 2.06796 A20 2.10198 0.00038 -0.00005 0.00121 0.00115 2.10314 A21 2.07527 -0.00027 0.00005 -0.00036 -0.00031 2.07495 A22 1.94554 0.00009 -0.00003 0.00011 0.00007 1.94562 A23 1.94722 0.00050 0.00001 0.00298 0.00299 1.95021 A24 1.93201 0.00035 -0.00004 0.00132 0.00127 1.93329 A25 1.89973 -0.00028 0.00003 -0.00098 -0.00095 1.89878 A26 1.86264 -0.00031 0.00002 -0.00194 -0.00192 1.86072 A27 1.87325 -0.00041 0.00003 -0.00180 -0.00178 1.87147 A28 1.90109 0.00472 -0.00008 0.01863 0.01855 1.91964 A29 1.74641 0.00399 0.00010 0.02197 0.02207 1.76848 A30 1.88998 0.00643 0.00011 0.02109 0.02120 1.91118 A31 1.72871 0.00383 0.00017 0.02086 0.02103 1.74973 D1 -1.14248 -0.00007 0.00002 -0.00012 -0.00010 -1.14258 D2 0.98813 -0.00018 -0.00006 -0.00492 -0.00499 0.98314 D3 3.10405 0.00018 -0.00001 0.00289 0.00288 3.10693 D4 3.05727 -0.00007 0.00004 0.00000 0.00004 3.05731 D5 -1.09530 -0.00019 -0.00004 -0.00480 -0.00485 -1.10015 D6 1.02062 0.00017 0.00001 0.00301 0.00302 1.02364 D7 0.95770 0.00002 0.00004 0.00129 0.00134 0.95904 D8 3.08831 -0.00009 -0.00004 -0.00351 -0.00355 3.08476 D9 -1.07895 0.00027 0.00001 0.00430 0.00432 -1.07463 D10 0.96152 0.00004 -0.00058 0.01973 0.01917 0.98068 D11 -1.17713 0.00049 -0.00048 0.03296 0.03250 -1.14463 D12 2.88500 0.00001 -0.00049 0.01779 0.01726 2.90226 D13 3.09832 -0.00020 -0.00065 0.01387 0.01324 3.11157 D14 0.95968 0.00025 -0.00055 0.02711 0.02658 0.98626 D15 -1.26137 -0.00024 -0.00056 0.01193 0.01134 -1.25004 D16 -1.07649 -0.00057 -0.00072 0.01170 0.01099 -1.06550 D17 3.06804 -0.00012 -0.00062 0.02493 0.02433 3.09237 D18 0.84699 -0.00061 -0.00064 0.00976 0.00908 0.85608 D19 2.76182 -0.00041 -0.00003 -0.01893 -0.01897 2.74285 D20 0.70218 -0.00010 -0.00008 -0.01482 -0.01490 0.68728 D21 -1.41937 0.00019 0.00001 -0.01278 -0.01277 -1.43214 D22 -0.46352 -0.00057 0.00010 0.00333 0.00343 -0.46009 D23 2.97436 -0.00060 0.00006 -0.00041 -0.00034 2.97402 D24 -2.58021 0.00021 0.00019 0.01826 0.01845 -2.56175 D25 0.85768 0.00018 0.00015 0.01453 0.01468 0.87236 D26 1.76638 0.00080 0.00013 0.02370 0.02382 1.79020 D27 -1.07892 0.00077 0.00009 0.01996 0.02005 -1.05887 D28 1.11949 0.00059 -0.00062 0.04025 0.03964 1.15913 D29 3.13083 0.00004 -0.00058 0.03221 0.03163 -3.12073 D30 -1.10342 -0.00050 -0.00058 0.02348 0.02288 -1.08054 D31 -0.65455 0.00003 0.00000 -0.00243 -0.00244 -0.65699 D32 -2.78246 -0.00003 -0.00003 -0.00336 -0.00338 -2.78584 D33 1.41588 -0.00007 -0.00004 -0.00393 -0.00396 1.41191 D34 2.78458 -0.00002 -0.00004 -0.00627 -0.00630 2.77828 D35 0.65668 -0.00008 -0.00006 -0.00720 -0.00725 0.64943 D36 -1.42817 -0.00013 -0.00007 -0.00776 -0.00783 -1.43601 D37 -1.91801 -0.00023 0.00013 -0.02115 -0.02103 -1.93903 D38 -1.63676 -0.00135 -0.00295 -0.08915 -0.09210 -1.72887 Item Value Threshold Converged? Maximum Force 0.006428 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.257015 0.001800 NO RMS Displacement 0.042612 0.001200 NO Predicted change in Energy=-4.047654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.164309 2.649963 -0.671261 2 6 0 -0.731864 2.270998 -0.184219 3 1 0 -0.724261 2.606014 0.852653 4 1 0 -1.605431 2.689258 -0.678874 5 6 0 -0.757594 0.754331 -0.246254 6 1 0 -0.851458 0.420343 -1.281796 7 6 0 0.508872 0.156736 0.377129 8 1 0 0.590580 0.534329 1.402757 9 6 0 1.730949 0.495967 -0.395375 10 1 0 1.631982 0.703913 -1.453231 11 6 0 3.073758 0.195591 0.152091 12 1 0 3.112675 0.363766 1.229393 13 1 0 3.847570 0.795978 -0.325005 14 1 0 3.333259 -0.857164 -0.010369 15 8 0 -1.939053 0.377006 0.456872 16 8 0 -2.362382 -0.919525 0.038542 17 1 0 -3.172747 -0.710241 -0.433665 18 8 0 0.410013 -1.250457 0.631240 19 8 0 0.320109 -1.951802 -0.605256 20 1 0 -0.634347 -2.095493 -0.652491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088096 0.000000 3 H 1.764597 1.089677 0.000000 4 H 1.770193 1.087540 1.768888 0.000000 5 C 2.150339 1.518154 2.153471 2.156369 0.000000 6 H 2.525024 2.154972 3.057648 2.465759 1.092111 7 C 2.726542 2.514885 2.783111 3.463970 1.532861 8 H 2.993187 2.698772 2.514618 3.714750 2.141311 9 C 2.677718 3.043152 3.469572 4.002790 2.506359 10 H 2.559815 3.107075 3.806175 3.875830 2.677575 11 C 3.894450 4.347779 4.552568 5.366906 3.892317 12 H 4.187129 4.518442 4.460010 5.595527 4.160416 13 H 4.138062 4.813182 5.056159 5.783160 4.606025 14 H 4.772731 5.132334 5.403877 6.116753 4.403140 15 O 3.295929 2.335703 2.569210 2.597639 1.425694 16 O 4.430489 3.589937 3.971857 3.756458 2.336289 17 H 4.741663 3.861078 4.318246 3.751427 2.830734 18 O 4.119485 3.790713 4.025913 4.615167 2.480419 19 O 4.604875 4.372181 4.897949 5.025193 2.934874 20 H 4.812230 4.392611 4.937379 4.882370 2.881270 6 7 8 9 10 6 H 0.000000 7 C 2.161486 0.000000 8 H 3.049475 1.095977 0.000000 9 C 2.731353 1.485029 2.129599 0.000000 10 H 2.505449 2.216077 3.044659 1.082634 0.000000 11 C 4.184958 2.575033 2.800908 1.480906 2.216793 12 H 4.692934 2.747545 2.533794 2.136941 3.082958 13 H 4.810137 3.471098 3.696161 2.138935 2.488011 14 H 4.556360 3.025774 3.384593 2.132274 2.722712 15 O 2.051270 2.459108 2.705271 3.769534 4.062960 16 O 2.412763 3.084976 3.562970 4.352845 4.562442 17 H 2.717706 3.868250 4.368527 5.050014 5.111239 18 O 2.835946 1.433366 1.952769 2.418431 3.107699 19 O 2.730815 2.333805 3.207198 2.833036 3.081054 20 H 2.602421 2.727564 3.555342 3.518011 3.689730 11 12 13 14 15 11 C 0.000000 12 H 1.091044 0.000000 13 H 1.089435 1.772860 0.000000 14 H 1.096371 1.753950 1.759656 0.000000 15 O 5.025343 5.110471 5.854218 5.434957 0.000000 16 O 5.550495 5.748148 6.452799 5.696192 1.426605 17 H 6.338965 6.589824 7.180902 6.521417 1.870071 18 O 3.068580 3.204355 4.113283 3.018561 2.863066 19 O 3.573158 4.065245 4.480158 3.260552 3.413982 20 H 4.432434 4.861031 5.343728 4.205672 3.007689 16 17 18 19 20 16 O 0.000000 17 H 0.960974 0.000000 18 O 2.854291 3.776509 0.000000 19 O 2.945476 3.710925 1.424391 0.000000 20 H 2.201484 2.900048 1.858154 0.966367 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 -0.127715 2.649545 0.664945 2 6 0 0.765794 2.255116 0.185342 3 1 0 0.770100 2.586075 -0.852851 4 1 0 1.642329 2.662068 0.684161 5 6 0 0.768107 0.738492 0.253437 6 1 0 0.850075 0.407250 1.290870 7 6 0 -0.503147 0.157664 -0.376019 8 1 0 -0.572364 0.532361 -1.403626 9 6 0 -1.724997 0.518436 0.387027 10 1 0 -1.629852 0.729073 1.444702 11 6 0 -3.068574 0.236249 -0.168176 12 1 0 -3.097843 0.400700 -1.246358 13 1 0 -3.836314 0.850180 0.301434 14 1 0 -3.345078 -0.811801 -0.003356 15 8 0 1.948309 0.340522 -0.440354 16 8 0 2.349161 -0.960593 -0.014188 17 1 0 3.159481 -0.761724 0.462575 18 8 0 -0.423972 -1.251866 -0.624000 19 8 0 -0.352860 -1.949560 0.615781 20 1 0 0.598976 -2.107498 0.669913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1736856 1.2543999 0.8785547 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 508.2709342105 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 = 508.2593254366 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000805 0.001531 0.006625 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835532652 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000207199 0.000186110 -0.000104894 2 6 0.000113127 -0.000222624 0.000098658 3 1 -0.000026029 0.000276953 0.000457138 4 1 -0.000392116 0.000072197 -0.000108319 5 6 -0.000845176 -0.001035664 -0.000842547 6 1 0.000043261 -0.000516060 -0.000503961 7 6 -0.000483258 -0.000520904 -0.000163277 8 1 0.000011830 -0.000197770 0.000495740 9 6 0.000158526 -0.000134973 -0.000395012 10 1 -0.000022309 0.000362362 -0.000334851 11 6 -0.000109908 -0.000129378 -0.000094915 12 1 0.000071809 0.000062641 0.000436284 13 1 0.000264940 0.000198445 -0.000203795 14 1 0.000163905 -0.000451398 0.000048622 15 8 -0.000372307 -0.000414032 0.000300407 16 8 0.003816850 -0.000945734 0.000350321 17 1 -0.000779210 0.001156054 -0.000579090 18 8 -0.000439919 0.000305087 0.000912095 19 8 -0.001228522 0.000984955 0.000050204 20 1 -0.000152691 0.000963732 0.000181190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816850 RMS 0.000687605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006168105 RMS 0.001318411 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.70D-05 DEPred=-4.05D-04 R=-9.13D-02 Trust test=-9.13D-02 RLast= 1.44D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53633. Iteration 1 RMS(Cart)= 0.02287818 RMS(Int)= 0.00032544 Iteration 2 RMS(Cart)= 0.00034112 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05620 0.00028 -0.00062 0.00000 -0.00062 2.05558 R2 2.05919 0.00052 -0.00098 0.00000 -0.00098 2.05821 R3 2.05515 0.00039 -0.00111 0.00000 -0.00111 2.05404 R4 2.86889 0.00033 -0.00392 0.00000 -0.00392 2.86497 R5 2.06379 0.00063 -0.00116 0.00000 -0.00116 2.06263 R6 2.89669 -0.00164 -0.00624 0.00000 -0.00624 2.89045 R7 2.69417 -0.00212 -0.00154 0.00000 -0.00154 2.69264 R8 2.07110 0.00040 -0.00092 0.00000 -0.00092 2.07017 R9 2.80630 0.00070 -0.00486 0.00000 -0.00486 2.80143 R10 2.70867 -0.00188 -0.00202 0.00000 -0.00202 2.70665 R11 2.04588 0.00040 -0.00086 0.00000 -0.00086 2.04503 R12 2.79851 0.00049 -0.00260 0.00000 -0.00260 2.79591 R13 2.06178 0.00044 -0.00098 0.00000 -0.00098 2.06080 R14 2.05873 0.00039 -0.00099 0.00000 -0.00099 2.05775 R15 2.07184 0.00047 -0.00126 0.00000 -0.00126 2.07058 R16 2.69589 -0.00103 0.00056 0.00000 0.00056 2.69646 R17 1.81598 0.00119 -0.00167 0.00000 -0.00167 1.81431 R18 2.69171 -0.00107 0.00024 0.00000 0.00024 2.69194 R19 1.82617 0.00000 -0.00135 0.00000 -0.00135 1.82482 A1 1.88925 -0.00011 0.00100 0.00000 0.00100 1.89025 A2 1.90079 0.00002 0.00111 0.00000 0.00111 1.90189 A3 1.92155 0.00015 -0.00186 0.00000 -0.00186 1.91969 A4 1.89670 -0.00006 0.00131 0.00000 0.00131 1.89801 A5 1.92425 0.00017 0.00001 0.00000 0.00001 1.92427 A6 1.93052 -0.00018 -0.00147 0.00000 -0.00147 1.92906 A7 1.92380 -0.00027 0.00221 0.00000 0.00221 1.92602 A8 1.93784 0.00181 -0.00070 0.00000 -0.00070 1.93714 A9 1.83205 0.00143 -0.00202 0.00000 -0.00202 1.83003 A10 1.91495 -0.00031 0.00125 0.00000 0.00125 1.91620 A11 1.89175 0.00016 0.00140 0.00000 0.00140 1.89315 A12 1.96159 -0.00277 -0.00216 0.00000 -0.00216 1.95944 A13 1.88373 0.00134 0.00542 0.00000 0.00541 1.88915 A14 1.95984 0.00098 -0.00234 0.00000 -0.00232 1.95752 A15 1.97997 -0.00432 -0.00614 0.00000 -0.00613 1.97384 A16 1.92490 -0.00062 0.00393 0.00000 0.00393 1.92883 A17 1.74922 0.00018 0.00085 0.00000 0.00084 1.75006 A18 1.95330 0.00237 -0.00072 0.00000 -0.00069 1.95260 A19 2.06796 0.00011 -0.00009 0.00000 -0.00009 2.06788 A20 2.10314 -0.00016 -0.00062 0.00000 -0.00062 2.10252 A21 2.07495 0.00005 0.00017 0.00000 0.00017 2.07512 A22 1.94562 0.00006 -0.00004 0.00000 -0.00004 1.94558 A23 1.95021 -0.00006 -0.00160 0.00000 -0.00160 1.94861 A24 1.93329 0.00014 -0.00068 0.00000 -0.00068 1.93260 A25 1.89878 -0.00001 0.00051 0.00000 0.00051 1.89929 A26 1.86072 -0.00010 0.00103 0.00000 0.00103 1.86175 A27 1.87147 -0.00003 0.00095 0.00000 0.00095 1.87243 A28 1.91964 -0.00617 -0.00995 0.00000 -0.00995 1.90970 A29 1.76848 -0.00164 -0.01184 0.00000 -0.01184 1.75664 A30 1.91118 -0.00411 -0.01137 0.00000 -0.01137 1.89981 A31 1.74973 -0.00116 -0.01128 0.00000 -0.01128 1.73846 D1 -1.14258 0.00010 0.00005 0.00000 0.00005 -1.14253 D2 0.98314 0.00073 0.00267 0.00000 0.00267 0.98582 D3 3.10693 -0.00073 -0.00155 0.00000 -0.00155 3.10539 D4 3.05731 0.00003 -0.00002 0.00000 -0.00002 3.05729 D5 -1.10015 0.00066 0.00260 0.00000 0.00260 -1.09755 D6 1.02364 -0.00080 -0.00162 0.00000 -0.00162 1.02202 D7 0.95904 0.00011 -0.00072 0.00000 -0.00072 0.95832 D8 3.08476 0.00074 0.00190 0.00000 0.00190 3.08667 D9 -1.07463 -0.00072 -0.00232 0.00000 -0.00232 -1.07695 D10 0.98068 0.00030 -0.01028 0.00000 -0.01028 0.97040 D11 -1.14463 -0.00046 -0.01743 0.00000 -0.01744 -1.16207 D12 2.90226 -0.00088 -0.00926 0.00000 -0.00925 2.89301 D13 3.11157 0.00094 -0.00710 0.00000 -0.00711 3.10446 D14 0.98626 0.00019 -0.01426 0.00000 -0.01426 0.97200 D15 -1.25004 -0.00024 -0.00608 0.00000 -0.00607 -1.25611 D16 -1.06550 -0.00090 -0.00589 0.00000 -0.00590 -1.07140 D17 3.09237 -0.00166 -0.01305 0.00000 -0.01305 3.07932 D18 0.85608 -0.00209 -0.00487 0.00000 -0.00486 0.85121 D19 2.74285 0.00042 0.01017 0.00000 0.01018 2.75303 D20 0.68728 -0.00007 0.00799 0.00000 0.00799 0.69527 D21 -1.43214 0.00199 0.00685 0.00000 0.00685 -1.42529 D22 -0.46009 0.00180 -0.00184 0.00000 -0.00184 -0.46193 D23 2.97402 0.00180 0.00018 0.00000 0.00018 2.97420 D24 -2.56175 -0.00013 -0.00990 0.00000 -0.00990 -2.57165 D25 0.87236 -0.00013 -0.00787 0.00000 -0.00787 0.86449 D26 1.79020 -0.00129 -0.01278 0.00000 -0.01277 1.77743 D27 -1.05887 -0.00129 -0.01075 0.00000 -0.01075 -1.06962 D28 1.15913 -0.00158 -0.02126 0.00000 -0.02126 1.13787 D29 -3.12073 -0.00165 -0.01697 0.00000 -0.01697 -3.13769 D30 -1.08054 -0.00131 -0.01227 0.00000 -0.01227 -1.09281 D31 -0.65699 -0.00004 0.00131 0.00000 0.00131 -0.65568 D32 -2.78584 -0.00002 0.00181 0.00000 0.00181 -2.78402 D33 1.41191 -0.00004 0.00213 0.00000 0.00213 1.41404 D34 2.77828 -0.00005 0.00338 0.00000 0.00338 2.78166 D35 0.64943 -0.00003 0.00389 0.00000 0.00389 0.65332 D36 -1.43601 -0.00005 0.00420 0.00000 0.00420 -1.43181 D37 -1.93903 0.00036 0.01128 0.00000 0.01128 -1.92776 D38 -1.72887 0.00137 0.04940 0.00000 0.04940 -1.67947 Item Value Threshold Converged? Maximum Force 0.006168 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.137023 0.001800 NO RMS Displacement 0.022868 0.001200 NO Predicted change in Energy=-1.569719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161988 2.647772 -0.663965 2 6 0 -0.734078 2.265071 -0.180392 3 1 0 -0.731390 2.597242 0.856874 4 1 0 -1.607838 2.678601 -0.677380 5 6 0 -0.752019 0.750537 -0.246390 6 1 0 -0.840904 0.416700 -1.281775 7 6 0 0.511386 0.159759 0.381571 8 1 0 0.595765 0.540576 1.405267 9 6 0 1.729185 0.488778 -0.397136 10 1 0 1.627371 0.682407 -1.456974 11 6 0 3.071860 0.194129 0.150055 12 1 0 3.113081 0.373563 1.224930 13 1 0 3.843126 0.790102 -0.335429 14 1 0 3.330301 -0.859626 -0.002848 15 8 0 -1.932539 0.368371 0.454045 16 8 0 -2.332347 -0.935345 0.033889 17 1 0 -3.134175 -0.727214 -0.451421 18 8 0 0.406298 -1.245182 0.639585 19 8 0 0.290154 -1.933750 -0.602039 20 1 0 -0.670286 -2.022984 -0.647590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087767 0.000000 3 H 1.764548 1.089158 0.000000 4 H 1.770145 1.086950 1.768817 0.000000 5 C 2.146923 1.516078 2.151264 2.153047 0.000000 6 H 2.522928 2.154283 3.056236 2.463672 1.091499 7 C 2.721294 2.509846 2.777001 3.457898 1.529558 8 H 2.984990 2.693823 2.508377 3.710046 2.142097 9 C 2.681150 3.044645 3.474564 4.001198 2.499524 10 H 2.576601 3.116236 3.818932 3.880610 2.670516 11 C 3.892345 4.345475 4.554037 5.362538 3.884431 12 H 4.177189 4.511471 4.456476 5.587403 4.152818 13 H 4.136382 4.811482 5.060982 5.778959 4.596178 14 H 4.772539 5.129759 5.402443 6.112222 4.395142 15 O 3.291300 2.331585 2.563766 2.592820 1.424881 16 O 4.421249 3.583720 3.964788 3.753855 2.327701 17 H 4.722329 3.845477 4.305464 3.739029 2.810774 18 O 4.112666 3.780832 4.013200 4.602957 2.471749 19 O 4.583733 4.342458 4.868457 4.988169 2.901380 20 H 4.744356 4.313903 4.859386 4.794246 2.803580 6 7 8 9 10 6 H 0.000000 7 C 2.159034 0.000000 8 H 3.049518 1.095488 0.000000 9 C 2.719033 1.482455 2.129784 0.000000 10 H 2.488710 2.213331 3.045776 1.082181 0.000000 11 C 4.172457 2.571148 2.797611 1.479530 2.215289 12 H 4.681819 2.743316 2.529288 2.135308 3.081450 13 H 4.793238 3.465820 3.692917 2.136199 2.485765 14 H 4.545725 3.022119 3.379502 2.130076 2.718882 15 O 2.051115 2.453883 2.706807 3.761281 4.052601 16 O 2.404870 3.067076 3.554274 4.325501 4.529809 17 H 2.693904 3.843268 4.355116 5.013368 5.066605 18 O 2.830015 1.432296 1.952203 2.414836 3.098738 19 O 2.695542 2.323620 3.200775 2.825144 3.059959 20 H 2.526531 2.686985 3.519793 3.482691 3.640532 11 12 13 14 15 11 C 0.000000 12 H 1.090528 0.000000 13 H 1.088912 1.772340 0.000000 14 H 1.095706 1.753675 1.759318 0.000000 15 O 5.016650 5.104173 5.844607 5.423487 0.000000 16 O 5.522197 5.725776 6.422619 5.663274 1.426904 17 H 6.302817 6.561255 7.141318 6.481373 1.861210 18 O 3.068627 3.207747 4.111546 3.018471 2.847479 19 O 3.582095 4.078042 4.484870 3.279523 3.369783 20 H 4.422158 4.854239 5.327455 4.215897 2.919839 16 17 18 19 20 16 O 0.000000 17 H 0.960089 0.000000 18 O 2.821887 3.740793 0.000000 19 O 2.877278 3.633792 1.424516 0.000000 20 H 2.099957 2.790743 1.849548 0.965651 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 -0.144255 2.647958 0.656372 2 6 0 0.751392 2.256266 0.179265 3 1 0 0.756538 2.583501 -0.859559 4 1 0 1.625660 2.665612 0.678816 5 6 0 0.757628 0.741971 0.252512 6 1 0 0.838672 0.412416 1.289910 7 6 0 -0.506925 0.157673 -0.379192 8 1 0 -0.583172 0.534229 -1.405100 9 6 0 -1.726215 0.499499 0.391627 10 1 0 -1.628409 0.697409 1.451052 11 6 0 -3.068227 0.212297 -0.161119 12 1 0 -3.102566 0.386910 -1.237029 13 1 0 -3.837488 0.816328 0.317538 14 1 0 -3.335352 -0.838755 -0.004579 15 8 0 1.938838 0.347653 -0.439978 16 8 0 2.326683 -0.957000 -0.011599 17 1 0 3.127540 -0.752562 0.476872 18 8 0 -0.411056 -1.249227 -0.630014 19 8 0 -0.306477 -1.932721 0.615435 20 1 0 0.653019 -2.028918 0.666387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1896514 1.2651924 0.8868608 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 509.9900850939 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 = 509.9784411423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000393 0.000704 0.003005 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000412 -0.000826 -0.003620 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835745690 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000348679 0.000501316 -0.000180406 2 6 0.000310590 0.000350575 -0.000468422 3 1 -0.000038940 0.000425490 0.000702524 4 1 -0.000620362 0.000509199 -0.000255152 5 6 -0.001250437 0.000905856 0.000692103 6 1 -0.000053125 -0.000387634 -0.000806138 7 6 -0.000315363 -0.001266543 0.000810360 8 1 -0.000008431 0.000424044 0.000572465 9 6 0.000852294 0.000452684 -0.000603809 10 1 -0.000024988 0.000441708 -0.000631837 11 6 0.000189497 0.000071981 -0.000180751 12 1 0.000154073 0.000083452 0.000758171 13 1 0.000702122 0.000266796 -0.000270170 14 1 0.000389617 -0.000837084 0.000043446 15 8 0.000433718 -0.001393562 -0.000185243 16 8 0.001827298 0.000097094 0.001086883 17 1 -0.001842000 -0.000275634 -0.001244783 18 8 0.000533003 0.000074336 -0.000037594 19 8 -0.000252554 0.000072255 0.000982216 20 1 -0.001334691 -0.000516328 -0.000783864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842000 RMS 0.000689506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430613 RMS 0.000764064 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00379 0.00517 0.00816 0.00876 Eigenvalues --- 0.00993 0.01095 0.01399 0.03162 0.04326 Eigenvalues --- 0.04636 0.05124 0.05587 0.05644 0.05706 Eigenvalues --- 0.07133 0.07328 0.07451 0.08271 0.13379 Eigenvalues --- 0.15400 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16082 0.16799 0.19458 Eigenvalues --- 0.20144 0.20811 0.22087 0.27470 0.28066 Eigenvalues --- 0.29557 0.31195 0.33283 0.33302 0.33434 Eigenvalues --- 0.33607 0.33953 0.34066 0.34112 0.34225 Eigenvalues --- 0.34311 0.34494 0.35026 0.37216 0.37617 Eigenvalues --- 0.39554 0.48789 0.51712 0.52699 RFO step: Lambda=-4.58625792D-04 EMin= 3.12393091D-03 Quartic linear search produced a step of 0.00112. Iteration 1 RMS(Cart)= 0.04506196 RMS(Int)= 0.00082552 Iteration 2 RMS(Cart)= 0.00096451 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00001135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00054 0.00000 0.00092 0.00092 2.05650 R2 2.05821 0.00080 0.00000 0.00194 0.00194 2.06015 R3 2.05404 0.00081 0.00000 0.00198 0.00198 2.05602 R4 2.86497 0.00178 0.00000 0.00719 0.00720 2.87217 R5 2.06263 0.00089 0.00000 0.00251 0.00251 2.06515 R6 2.89045 0.00128 0.00001 0.00918 0.00919 2.89963 R7 2.69264 -0.00009 0.00000 -0.00013 -0.00013 2.69251 R8 2.07017 0.00068 0.00000 0.00181 0.00181 2.07198 R9 2.80143 0.00243 0.00000 0.00985 0.00986 2.81129 R10 2.70665 0.00047 0.00000 -0.00042 -0.00042 2.70623 R11 2.04503 0.00070 0.00000 0.00154 0.00155 2.04657 R12 2.79591 0.00151 0.00000 0.00477 0.00478 2.80068 R13 2.06080 0.00077 0.00000 0.00177 0.00177 2.06257 R14 2.05775 0.00076 0.00000 0.00167 0.00167 2.05942 R15 2.07058 0.00089 0.00000 0.00234 0.00234 2.07292 R16 2.69646 0.00021 0.00000 -0.00576 -0.00576 2.69070 R17 1.81431 0.00211 0.00000 0.00274 0.00274 1.81705 R18 2.69194 0.00017 0.00000 -0.00546 -0.00546 2.68648 R19 1.82482 0.00141 0.00000 0.00135 0.00135 1.82616 A1 1.89025 -0.00025 0.00000 -0.00206 -0.00207 1.88818 A2 1.90189 -0.00027 0.00000 -0.00207 -0.00208 1.89981 A3 1.91969 0.00041 0.00000 0.00401 0.00401 1.92370 A4 1.89801 -0.00024 0.00000 -0.00284 -0.00284 1.89517 A5 1.92427 0.00014 0.00000 0.00017 0.00017 1.92443 A6 1.92906 0.00019 0.00000 0.00260 0.00260 1.93166 A7 1.92602 -0.00031 0.00000 -0.00037 -0.00035 1.92567 A8 1.93714 0.00112 0.00000 0.00579 0.00578 1.94292 A9 1.83003 0.00097 0.00000 0.00923 0.00923 1.83926 A10 1.91620 -0.00023 0.00000 -0.00583 -0.00585 1.91035 A11 1.89315 -0.00007 0.00000 -0.00534 -0.00537 1.88779 A12 1.95944 -0.00147 0.00000 -0.00308 -0.00315 1.95629 A13 1.88915 0.00033 -0.00001 -0.00508 -0.00508 1.88406 A14 1.95752 0.00076 0.00000 0.00568 0.00567 1.96319 A15 1.97384 -0.00177 0.00001 -0.00037 -0.00040 1.97344 A16 1.92883 -0.00045 0.00000 -0.00465 -0.00464 1.92418 A17 1.75006 0.00004 0.00000 -0.00082 -0.00082 1.74924 A18 1.95260 0.00098 0.00000 0.00381 0.00380 1.95640 A19 2.06788 0.00000 0.00000 0.00044 0.00044 2.06832 A20 2.10252 0.00013 0.00000 0.00063 0.00062 2.10314 A21 2.07512 -0.00012 0.00000 0.00030 0.00030 2.07542 A22 1.94558 0.00008 0.00000 -0.00010 -0.00010 1.94547 A23 1.94861 0.00024 0.00000 0.00334 0.00334 1.95195 A24 1.93260 0.00025 0.00000 0.00137 0.00137 1.93397 A25 1.89929 -0.00016 0.00000 -0.00085 -0.00085 1.89843 A26 1.86175 -0.00021 0.00000 -0.00230 -0.00230 1.85945 A27 1.87243 -0.00023 0.00000 -0.00180 -0.00180 1.87062 A28 1.90970 -0.00074 0.00001 0.01302 0.01303 1.92272 A29 1.75664 0.00137 0.00001 0.02194 0.02196 1.77860 A30 1.89981 0.00135 0.00001 0.01428 0.01429 1.91410 A31 1.73846 0.00149 0.00001 0.01992 0.01994 1.75839 D1 -1.14253 0.00001 0.00000 0.00080 0.00080 -1.14173 D2 0.98582 0.00028 0.00000 -0.00293 -0.00295 0.98287 D3 3.10539 -0.00028 0.00000 0.00217 0.00219 3.10757 D4 3.05729 -0.00002 0.00000 0.00073 0.00073 3.05802 D5 -1.09755 0.00024 0.00000 -0.00300 -0.00302 -1.10057 D6 1.02202 -0.00032 0.00000 0.00210 0.00212 1.02413 D7 0.95832 0.00007 0.00000 0.00248 0.00248 0.96081 D8 3.08667 0.00033 0.00000 -0.00125 -0.00126 3.08540 D9 -1.07695 -0.00023 0.00000 0.00385 0.00387 -1.07308 D10 0.97040 0.00018 0.00001 -0.04930 -0.04930 0.92110 D11 -1.16207 0.00003 0.00002 -0.04362 -0.04360 -1.20567 D12 2.89301 -0.00048 0.00001 -0.05339 -0.05339 2.83963 D13 3.10446 0.00039 0.00001 -0.04988 -0.04988 3.05458 D14 0.97200 0.00024 0.00001 -0.04419 -0.04419 0.92781 D15 -1.25611 -0.00027 0.00001 -0.05397 -0.05397 -1.31008 D16 -1.07140 -0.00083 0.00001 -0.06271 -0.06269 -1.13409 D17 3.07932 -0.00098 0.00001 -0.05702 -0.05699 3.02233 D18 0.85121 -0.00149 0.00000 -0.06680 -0.06678 0.78443 D19 2.75303 0.00002 -0.00001 0.00705 0.00704 2.76007 D20 0.69527 -0.00010 -0.00001 0.00524 0.00525 0.70052 D21 -1.42529 0.00118 -0.00001 0.01821 0.01819 -1.40710 D22 -0.46193 0.00066 0.00000 0.02004 0.02003 -0.44191 D23 2.97420 0.00065 0.00000 0.01475 0.01474 2.98894 D24 -2.57165 0.00004 0.00001 0.02591 0.02592 -2.54573 D25 0.86449 0.00003 0.00001 0.02062 0.02063 0.88511 D26 1.77743 -0.00029 0.00001 0.02745 0.02748 1.80490 D27 -1.06962 -0.00030 0.00001 0.02216 0.02219 -1.04744 D28 1.13787 -0.00062 0.00002 -0.00891 -0.00889 1.12898 D29 -3.13769 -0.00092 0.00002 -0.01539 -0.01538 3.13011 D30 -1.09281 -0.00102 0.00001 -0.01964 -0.01963 -1.11244 D31 -0.65568 0.00000 0.00000 -0.00439 -0.00439 -0.66007 D32 -2.78402 -0.00003 0.00000 -0.00559 -0.00559 -2.78962 D33 1.41404 -0.00006 0.00000 -0.00644 -0.00644 1.40760 D34 2.78166 -0.00004 0.00000 -0.00972 -0.00973 2.77193 D35 0.65332 -0.00006 0.00000 -0.01092 -0.01093 0.64239 D36 -1.43181 -0.00009 0.00000 -0.01177 -0.01178 -1.44358 D37 -1.92776 0.00005 -0.00001 0.01247 0.01246 -1.91529 D38 -1.67947 0.00000 -0.00005 0.08076 0.08071 -1.59876 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.136408 0.001800 NO RMS Displacement 0.044930 0.001200 NO Predicted change in Energy=-2.382682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.134978 2.693083 -0.626241 2 6 0 -0.759207 2.283412 -0.160519 3 1 0 -0.775295 2.600403 0.882441 4 1 0 -1.634763 2.692046 -0.660682 5 6 0 -0.749694 0.766158 -0.249419 6 1 0 -0.819148 0.446435 -1.292122 7 6 0 0.519227 0.178245 0.381960 8 1 0 0.611866 0.585188 1.395867 9 6 0 1.741867 0.483073 -0.408862 10 1 0 1.636726 0.676059 -1.469328 11 6 0 3.085476 0.170269 0.132770 12 1 0 3.137738 0.360861 1.206195 13 1 0 3.866729 0.745218 -0.363951 14 1 0 3.324999 -0.890911 -0.007985 15 8 0 -1.930352 0.340642 0.425175 16 8 0 -2.299193 -0.964875 -0.007197 17 1 0 -3.095940 -0.787781 -0.515520 18 8 0 0.403511 -1.218091 0.678087 19 8 0 0.254152 -1.952656 -0.529855 20 1 0 -0.708738 -1.977268 -0.607934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088252 0.000000 3 H 1.764456 1.090187 0.000000 4 H 1.770076 1.087999 1.768703 0.000000 5 C 2.153527 1.519886 2.155508 2.159057 0.000000 6 H 2.530055 2.158380 3.061082 2.471177 1.092829 7 C 2.736517 2.521985 2.791616 3.470731 1.534419 8 H 2.959656 2.680699 2.499783 3.703456 2.143260 9 C 2.741075 3.091645 3.533646 4.042846 2.512655 10 H 2.652250 3.168132 3.879660 3.926927 2.681659 11 C 3.955518 4.396928 4.623106 5.410136 3.899959 12 H 4.220622 4.555248 4.520198 5.629957 4.170756 13 H 4.217694 4.879212 5.152047 5.843338 4.617891 14 H 4.837715 5.174971 5.458437 6.153277 4.405370 15 O 3.302278 2.342856 2.578714 2.606829 1.424814 16 O 4.437236 3.598116 3.978056 3.773802 2.335829 17 H 4.750526 3.875380 4.338142 3.776944 2.826730 18 O 4.131665 3.783609 4.001529 4.608257 2.475357 19 O 4.648267 4.371222 4.876955 5.015813 2.911753 20 H 4.745984 4.284404 4.814635 4.760546 2.767056 6 7 8 9 10 6 H 0.000000 7 C 2.160028 0.000000 8 H 3.048334 1.096445 0.000000 9 C 2.709297 1.487671 2.131753 0.000000 10 H 2.472942 2.218983 3.044328 1.082999 0.000000 11 C 4.165653 2.578331 2.808258 1.482058 2.218426 12 H 4.680369 2.751238 2.542897 2.138176 3.083960 13 H 4.786252 3.476148 3.703606 2.141442 2.489890 14 H 4.539983 3.027788 3.392750 2.134207 2.727853 15 O 2.048189 2.455337 2.732200 3.768434 4.052862 16 O 2.415236 3.066213 3.584069 4.311387 4.507987 17 H 2.703735 3.848130 4.391613 5.003081 5.044869 18 O 2.854341 1.432074 1.952033 2.422109 3.117693 19 O 2.736542 2.332897 3.205778 2.856696 3.115167 20 H 2.520841 2.670959 3.510754 3.478272 3.644632 11 12 13 14 15 11 C 0.000000 12 H 1.091466 0.000000 13 H 1.089796 1.773278 0.000000 14 H 1.096943 1.753919 1.759858 0.000000 15 O 5.027231 5.127956 5.864515 5.415077 0.000000 16 O 5.504798 5.726265 6.408610 5.624678 1.423856 17 H 6.288723 6.568288 7.131045 6.441791 1.875324 18 O 3.068851 3.201247 4.115131 3.018747 2.817894 19 O 3.600316 4.084274 4.511846 3.290859 3.308075 20 H 4.422286 4.853173 5.329761 4.220325 2.816445 16 17 18 19 20 16 O 0.000000 17 H 0.961540 0.000000 18 O 2.799704 3.722367 0.000000 19 O 2.787195 3.546866 1.421625 0.000000 20 H 1.978729 2.668736 1.862068 0.966364 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 -0.116676 2.700886 0.600151 2 6 0 0.774768 2.279840 0.139347 3 1 0 0.792163 2.583165 -0.907648 4 1 0 1.653046 2.689665 0.633730 5 6 0 0.756202 0.763953 0.247942 6 1 0 0.824331 0.457379 1.294674 7 6 0 -0.516585 0.175528 -0.375125 8 1 0 -0.607359 0.569826 -1.394184 9 6 0 -1.736922 0.497934 0.412274 10 1 0 -1.630019 0.704033 1.470094 11 6 0 -3.082692 0.186204 -0.124588 12 1 0 -3.134422 0.363158 -1.200371 13 1 0 -3.860197 0.772235 0.365012 14 1 0 -3.328498 -0.871601 0.030050 15 8 0 1.933900 0.322631 -0.421653 16 8 0 2.295147 -0.979356 0.027450 17 1 0 3.093232 -0.800469 0.533038 18 8 0 -0.409418 -1.225204 -0.653156 19 8 0 -0.263781 -1.944913 0.564146 20 1 0 0.698989 -1.974293 0.642064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1778821 1.2703014 0.8845942 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 509.8749316973 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 = 509.8633261192 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000223 -0.001291 -0.000238 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835704897 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000416916 -0.000429863 -0.000217334 2 6 -0.000691478 -0.001242063 0.000678684 3 1 -0.000033940 -0.000012143 0.000168175 4 1 -0.000128921 -0.000124260 -0.000135527 5 6 0.000746077 -0.001502068 -0.002107907 6 1 0.000043998 0.000267296 -0.000527966 7 6 0.001087706 -0.000061890 0.000200540 8 1 0.000148358 -0.000240378 0.000265207 9 6 -0.000948676 -0.000156539 -0.000011036 10 1 0.000001261 0.000354626 -0.000150731 11 6 -0.000417232 -0.000258707 0.000014140 12 1 0.000022768 0.000064675 0.000202119 13 1 -0.000089435 0.000180916 -0.000176670 14 1 -0.000122022 -0.000093599 0.000044463 15 8 -0.001949749 0.002160260 0.001393303 16 8 0.001532925 -0.001231823 0.000131782 17 1 -0.000408238 0.001747226 -0.000216610 18 8 -0.001316849 0.000083198 0.001086607 19 8 0.003587195 0.000280791 -0.002241049 20 1 -0.001480663 0.000214346 0.001599812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587195 RMS 0.000971762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002948657 RMS 0.000847058 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= 4.08D-05 DEPred=-2.38D-04 R=-1.71D-01 Trust test=-1.71D-01 RLast= 1.98D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00363 0.00381 0.00507 0.00770 0.00876 Eigenvalues --- 0.00987 0.01105 0.01839 0.03091 0.04285 Eigenvalues --- 0.04534 0.05164 0.05587 0.05677 0.05706 Eigenvalues --- 0.07112 0.07327 0.07872 0.08323 0.15416 Eigenvalues --- 0.15846 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16027 0.16326 0.17143 0.19475 Eigenvalues --- 0.20317 0.21794 0.23231 0.25760 0.28317 Eigenvalues --- 0.29807 0.31390 0.33288 0.33332 0.33582 Eigenvalues --- 0.33951 0.34061 0.34107 0.34151 0.34290 Eigenvalues --- 0.34419 0.34710 0.35063 0.36788 0.37491 Eigenvalues --- 0.39574 0.44179 0.51785 0.52934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.36839842D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44432 0.55568 Iteration 1 RMS(Cart)= 0.02082646 RMS(Int)= 0.00042685 Iteration 2 RMS(Cart)= 0.00044466 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00027 -0.00051 0.00112 0.00061 2.05711 R2 2.06015 0.00016 -0.00108 0.00146 0.00038 2.06054 R3 2.05602 0.00012 -0.00110 0.00141 0.00030 2.05632 R4 2.87217 -0.00178 -0.00400 0.00102 -0.00298 2.86919 R5 2.06515 0.00042 -0.00140 0.00194 0.00054 2.06569 R6 2.89963 0.00060 -0.00510 0.00390 -0.00121 2.89842 R7 2.69251 0.00050 0.00007 0.00042 0.00049 2.69300 R8 2.07198 0.00017 -0.00101 0.00132 0.00031 2.07229 R9 2.81129 -0.00122 -0.00548 0.00293 -0.00255 2.80875 R10 2.70623 -0.00053 0.00023 -0.00061 -0.00038 2.70585 R11 2.04657 0.00021 -0.00086 0.00131 0.00045 2.04702 R12 2.80068 -0.00050 -0.00265 0.00197 -0.00069 2.79999 R13 2.06257 0.00021 -0.00098 0.00145 0.00047 2.06304 R14 2.05942 0.00011 -0.00093 0.00131 0.00038 2.05979 R15 2.07292 0.00006 -0.00130 0.00152 0.00022 2.07314 R16 2.69070 -0.00073 0.00320 -0.00160 0.00160 2.69230 R17 1.81705 0.00077 -0.00152 0.00265 0.00112 1.81817 R18 2.68648 0.00007 0.00304 -0.00077 0.00226 2.68874 R19 1.82616 0.00134 -0.00075 0.00220 0.00145 1.82761 A1 1.88818 0.00033 0.00115 -0.00011 0.00103 1.88921 A2 1.89981 0.00040 0.00116 -0.00011 0.00105 1.90086 A3 1.92370 -0.00081 -0.00223 -0.00054 -0.00276 1.92093 A4 1.89517 0.00012 0.00158 -0.00059 0.00098 1.89615 A5 1.92443 0.00011 -0.00009 0.00083 0.00073 1.92517 A6 1.93166 -0.00012 -0.00145 0.00050 -0.00094 1.93072 A7 1.92567 0.00028 0.00020 -0.00027 -0.00008 1.92559 A8 1.94292 -0.00111 -0.00321 0.00025 -0.00296 1.93996 A9 1.83926 -0.00151 -0.00513 -0.00088 -0.00601 1.83325 A10 1.91035 0.00026 0.00325 0.00003 0.00328 1.91363 A11 1.88779 0.00024 0.00298 0.00093 0.00392 1.89170 A12 1.95629 0.00184 0.00175 -0.00007 0.00169 1.95798 A13 1.88406 0.00011 0.00283 0.00122 0.00404 1.88811 A14 1.96319 -0.00155 -0.00315 -0.00051 -0.00366 1.95953 A15 1.97344 0.00208 0.00022 -0.00060 -0.00037 1.97307 A16 1.92418 0.00057 0.00258 -0.00010 0.00247 1.92666 A17 1.74924 -0.00037 0.00045 -0.00067 -0.00022 1.74902 A18 1.95640 -0.00067 -0.00211 0.00071 -0.00140 1.95500 A19 2.06832 0.00027 -0.00024 0.00085 0.00061 2.06892 A20 2.10314 -0.00048 -0.00035 -0.00042 -0.00076 2.10238 A21 2.07542 0.00021 -0.00017 0.00041 0.00025 2.07567 A22 1.94547 0.00008 0.00006 0.00034 0.00040 1.94587 A23 1.95195 -0.00033 -0.00186 0.00028 -0.00158 1.95037 A24 1.93397 -0.00008 -0.00076 0.00068 -0.00008 1.93389 A25 1.89843 0.00011 0.00048 -0.00027 0.00020 1.89864 A26 1.85945 0.00003 0.00128 -0.00088 0.00039 1.85985 A27 1.87062 0.00022 0.00100 -0.00023 0.00078 1.87140 A28 1.92272 -0.00156 -0.00724 -0.00154 -0.00878 1.91395 A29 1.77860 -0.00295 -0.01220 -0.00118 -0.01338 1.76522 A30 1.91410 -0.00198 -0.00794 -0.00064 -0.00859 1.90552 A31 1.75839 -0.00291 -0.01108 -0.00155 -0.01263 1.74576 D1 -1.14173 -0.00006 -0.00044 -0.00127 -0.00172 -1.14344 D2 0.98287 -0.00029 0.00164 -0.00125 0.00039 0.98326 D3 3.10757 0.00035 -0.00122 -0.00175 -0.00297 3.10460 D4 3.05802 -0.00003 -0.00040 -0.00131 -0.00171 3.05630 D5 -1.10057 -0.00026 0.00168 -0.00129 0.00039 -1.10018 D6 1.02413 0.00039 -0.00118 -0.00179 -0.00297 1.02117 D7 0.96081 -0.00016 -0.00138 -0.00143 -0.00281 0.95799 D8 3.08540 -0.00040 0.00070 -0.00141 -0.00071 3.08470 D9 -1.07308 0.00025 -0.00215 -0.00191 -0.00407 -1.07714 D10 0.92110 -0.00036 0.02739 -0.00292 0.02448 0.94558 D11 -1.20567 -0.00017 0.02423 -0.00330 0.02093 -1.18474 D12 2.83963 0.00030 0.02967 -0.00332 0.02634 2.86597 D13 3.05458 -0.00057 0.02772 -0.00307 0.02465 3.07923 D14 0.92781 -0.00038 0.02455 -0.00345 0.02110 0.94891 D15 -1.31008 0.00009 0.02999 -0.00348 0.02652 -1.28357 D16 -1.13409 0.00109 0.03484 -0.00193 0.03290 -1.10119 D17 3.02233 0.00128 0.03167 -0.00231 0.02935 3.05168 D18 0.78443 0.00174 0.03711 -0.00234 0.03477 0.81920 D19 2.76007 -0.00022 -0.00391 -0.00362 -0.00753 2.75254 D20 0.70052 0.00012 -0.00292 -0.00330 -0.00622 0.69430 D21 -1.40710 -0.00151 -0.01011 -0.00391 -0.01401 -1.42112 D22 -0.44191 -0.00038 -0.01113 0.01724 0.00612 -0.43579 D23 2.98894 -0.00040 -0.00819 0.01391 0.00572 2.99466 D24 -2.54573 0.00012 -0.01440 0.01611 0.00171 -2.54403 D25 0.88511 0.00009 -0.01146 0.01277 0.00131 0.88642 D26 1.80490 0.00061 -0.01527 0.01659 0.00132 1.80622 D27 -1.04744 0.00058 -0.01233 0.01326 0.00092 -1.04651 D28 1.12898 0.00016 0.00494 -0.00231 0.00263 1.13161 D29 3.13011 0.00090 0.00855 -0.00151 0.00704 3.13715 D30 -1.11244 0.00109 0.01091 -0.00171 0.00920 -1.10323 D31 -0.66007 -0.00004 0.00244 -0.00351 -0.00107 -0.66114 D32 -2.78962 0.00000 0.00311 -0.00360 -0.00049 -2.79011 D33 1.40760 -0.00001 0.00358 -0.00395 -0.00037 1.40722 D34 2.77193 -0.00008 0.00540 -0.00693 -0.00152 2.77041 D35 0.64239 -0.00004 0.00607 -0.00702 -0.00094 0.64144 D36 -1.44358 -0.00005 0.00654 -0.00737 -0.00083 -1.44441 D37 -1.91529 0.00028 -0.00692 0.03391 0.02699 -1.88830 D38 -1.59876 -0.00123 -0.04485 -0.01804 -0.06289 -1.66165 Item Value Threshold Converged? Maximum Force 0.002949 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.071403 0.001800 NO RMS Displacement 0.020956 0.001200 NO Predicted change in Energy=-1.877431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.143564 2.671999 -0.644582 2 6 0 -0.752222 2.274777 -0.170477 3 1 0 -0.761450 2.601634 0.869729 4 1 0 -1.627327 2.683880 -0.671394 5 6 0 -0.752814 0.758362 -0.246263 6 1 0 -0.830916 0.430138 -1.286010 7 6 0 0.515913 0.172156 0.385542 8 1 0 0.604408 0.566972 1.404779 9 6 0 1.736026 0.491078 -0.401079 10 1 0 1.630367 0.697414 -1.459223 11 6 0 3.080175 0.176164 0.136980 12 1 0 3.132178 0.354470 1.212779 13 1 0 3.858650 0.760409 -0.353656 14 1 0 3.323124 -0.882573 -0.016620 15 8 0 -1.933072 0.354193 0.442561 16 8 0 -2.316211 -0.949082 0.013079 17 1 0 -3.099594 -0.749996 -0.508818 18 8 0 0.407825 -1.228165 0.664246 19 8 0 0.274684 -1.939624 -0.560712 20 1 0 -0.688368 -2.014699 -0.607982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088574 0.000000 3 H 1.765542 1.090390 0.000000 4 H 1.771135 1.088160 1.769624 0.000000 5 C 2.150386 1.518308 2.154800 2.157112 0.000000 6 H 2.527248 2.157151 3.060626 2.468072 1.093117 7 C 2.729288 2.517606 2.787195 3.466893 1.533780 8 H 2.973784 2.690442 2.508325 3.711124 2.145838 9 C 2.711391 3.070202 3.508102 4.024127 2.507934 10 H 2.602539 3.134592 3.843287 3.896061 2.674797 11 C 3.932393 4.380180 4.601946 5.394691 3.895848 12 H 4.213376 4.548576 4.508632 5.623980 4.169544 13 H 4.188159 4.856646 5.121728 5.822082 4.612715 14 H 4.810292 5.157613 5.441420 6.136390 4.399849 15 O 3.296441 2.336422 2.570246 2.600350 1.425075 16 O 4.426651 3.587899 3.969725 3.760516 2.329556 17 H 4.716626 3.843681 4.312857 3.739720 2.802045 18 O 4.122396 3.783263 4.009587 4.607590 2.474349 19 O 4.614250 4.355227 4.872655 5.000670 2.904094 20 H 4.760104 4.312203 4.847628 4.791901 2.797295 6 7 8 9 10 6 H 0.000000 7 C 2.162079 0.000000 8 H 3.052740 1.096611 0.000000 9 C 2.715880 1.486324 2.132473 0.000000 10 H 2.481804 2.218346 3.045014 1.083239 0.000000 11 C 4.169656 2.576284 2.808819 1.481693 2.218447 12 H 4.685700 2.749982 2.543942 2.138326 3.084257 13 H 4.792743 3.473664 3.703998 2.140168 2.488270 14 H 4.537687 3.025660 3.393077 2.133918 2.728165 15 O 2.051456 2.456403 2.722122 3.767326 4.053724 16 O 2.407484 3.068685 3.572851 4.320441 4.522620 17 H 2.672760 3.836944 4.372173 4.993506 5.036944 18 O 2.843932 1.431873 1.951808 2.419676 3.116341 19 O 2.713703 2.326629 3.202327 2.840654 3.098253 20 H 2.541116 2.686953 3.519588 3.492766 3.668337 11 12 13 14 15 11 C 0.000000 12 H 1.091715 0.000000 13 H 1.089995 1.773772 0.000000 14 H 1.097059 1.754467 1.760616 0.000000 15 O 5.025706 5.123475 5.860291 5.419228 0.000000 16 O 5.513846 5.729177 6.417612 5.639804 1.424702 17 H 6.282068 6.558866 7.121977 6.442914 1.866850 18 O 3.064572 3.198081 4.110807 3.013631 2.834220 19 O 3.582472 4.071045 4.491977 3.272060 3.338015 20 H 4.422302 4.850227 5.333036 4.209927 2.874817 16 17 18 19 20 16 O 0.000000 17 H 0.962134 0.000000 18 O 2.814654 3.729171 0.000000 19 O 2.832516 3.578221 1.422822 0.000000 20 H 2.042334 2.724577 1.854410 0.967130 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 -0.116737 2.676653 0.624486 2 6 0 0.776151 2.265413 0.156911 3 1 0 0.791182 2.581017 -0.886697 4 1 0 1.654115 2.671047 0.655642 5 6 0 0.761300 0.749965 0.248873 6 1 0 0.833581 0.432113 1.292257 7 6 0 -0.511730 0.169799 -0.379842 8 1 0 -0.593784 0.554560 -1.403455 9 6 0 -1.730471 0.509345 0.400247 10 1 0 -1.625299 0.725915 1.456393 11 6 0 -3.076415 0.202200 -0.137813 12 1 0 -3.124021 0.369504 -1.215581 13 1 0 -3.850156 0.799443 0.344594 14 1 0 -3.330376 -0.852341 0.026461 15 8 0 1.939093 0.326628 -0.432616 16 8 0 2.308058 -0.975759 0.011713 17 1 0 3.092142 -0.778975 0.533432 18 8 0 -0.417066 -1.234437 -0.643315 19 8 0 -0.294053 -1.934055 0.589496 20 1 0 0.668078 -2.018281 0.639996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1860862 1.2663692 0.8854371 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 509.8246945562 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 = 509.8130632752 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000452 0.000587 0.001909 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835886442 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000059023 0.000025502 -0.000017903 2 6 0.000053938 -0.000120178 0.000048813 3 1 -0.000012519 -0.000013552 -0.000004044 4 1 -0.000015651 -0.000015031 -0.000011439 5 6 0.000220439 0.000180346 -0.000247938 6 1 0.000054806 -0.000000621 0.000043267 7 6 0.000123463 -0.000312112 0.000055124 8 1 -0.000048233 0.000125813 -0.000010791 9 6 -0.000107093 -0.000079210 -0.000124069 10 1 0.000024021 0.000268338 0.000069068 11 6 -0.000081612 -0.000147713 -0.000084504 12 1 0.000000095 0.000028712 0.000035788 13 1 -0.000045176 0.000015300 -0.000037983 14 1 -0.000051581 -0.000009107 0.000069653 15 8 0.000017470 0.000164148 0.000179529 16 8 0.000036883 -0.000396275 -0.000037742 17 1 -0.000215679 -0.000014867 -0.000050374 18 8 -0.000088221 0.000397469 0.000580433 19 8 0.000250991 -0.000274286 -0.000572386 20 1 -0.000175365 0.000177323 0.000117495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580433 RMS 0.000172202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448919 RMS 0.000127562 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.82D-04 DEPred=-1.88D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.0607D-01 3.3590D-01 Trust test= 9.67D-01 RLast= 1.12D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00365 0.00382 0.00554 0.00667 0.00875 Eigenvalues --- 0.00987 0.01106 0.01866 0.03210 0.04303 Eigenvalues --- 0.04576 0.05174 0.05602 0.05693 0.05734 Eigenvalues --- 0.07121 0.07329 0.07894 0.08346 0.15410 Eigenvalues --- 0.15876 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16030 0.16286 0.17178 0.19461 Eigenvalues --- 0.20215 0.21835 0.22960 0.27493 0.28789 Eigenvalues --- 0.29755 0.31555 0.33281 0.33371 0.33565 Eigenvalues --- 0.33937 0.34063 0.34106 0.34162 0.34255 Eigenvalues --- 0.34370 0.34419 0.35014 0.37386 0.37778 Eigenvalues --- 0.39267 0.47566 0.52014 0.52443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.81159599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87031 0.05916 0.07053 Iteration 1 RMS(Cart)= 0.00780129 RMS(Int)= 0.00004637 Iteration 2 RMS(Cart)= 0.00005484 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 0.00007 -0.00014 0.00043 0.00028 2.05739 R2 2.06054 -0.00001 -0.00019 0.00029 0.00010 2.06064 R3 2.05632 0.00001 -0.00018 0.00033 0.00015 2.05647 R4 2.86919 -0.00012 -0.00012 -0.00042 -0.00054 2.86865 R5 2.06569 -0.00005 -0.00025 0.00035 0.00010 2.06579 R6 2.89842 -0.00020 -0.00049 0.00040 -0.00009 2.89833 R7 2.69300 0.00025 -0.00006 0.00068 0.00063 2.69363 R8 2.07229 0.00003 -0.00017 0.00038 0.00021 2.07250 R9 2.80875 -0.00016 -0.00037 0.00008 -0.00028 2.80846 R10 2.70585 -0.00027 0.00008 -0.00080 -0.00072 2.70513 R11 2.04702 -0.00002 -0.00017 0.00024 0.00007 2.04709 R12 2.79999 -0.00015 -0.00025 -0.00006 -0.00031 2.79968 R13 2.06304 0.00004 -0.00019 0.00042 0.00024 2.06328 R14 2.05979 -0.00001 -0.00017 0.00025 0.00008 2.05988 R15 2.07314 -0.00001 -0.00019 0.00028 0.00009 2.07323 R16 2.69230 0.00045 0.00020 0.00051 0.00071 2.69300 R17 1.81817 0.00020 -0.00034 0.00094 0.00060 1.81877 R18 2.68874 0.00043 0.00009 0.00074 0.00083 2.68957 R19 1.82761 0.00016 -0.00028 0.00089 0.00061 1.82822 A1 1.88921 0.00000 0.00001 0.00009 0.00011 1.88932 A2 1.90086 0.00001 0.00001 0.00015 0.00016 1.90102 A3 1.92093 0.00001 0.00008 -0.00022 -0.00015 1.92079 A4 1.89615 0.00001 0.00007 -0.00005 0.00003 1.89618 A5 1.92517 -0.00001 -0.00011 0.00007 -0.00003 1.92514 A6 1.93072 -0.00003 -0.00006 -0.00004 -0.00010 1.93062 A7 1.92559 0.00001 0.00004 0.00007 0.00011 1.92570 A8 1.93996 -0.00003 -0.00002 -0.00062 -0.00064 1.93932 A9 1.83325 0.00013 0.00013 0.00005 0.00018 1.83343 A10 1.91363 0.00001 -0.00001 0.00001 0.00000 1.91362 A11 1.89170 0.00002 -0.00013 0.00089 0.00076 1.89246 A12 1.95798 -0.00013 0.00000 -0.00036 -0.00036 1.95762 A13 1.88811 0.00007 -0.00017 0.00062 0.00045 1.88856 A14 1.95953 -0.00012 0.00007 -0.00139 -0.00131 1.95822 A15 1.97307 -0.00015 0.00008 -0.00036 -0.00028 1.97279 A16 1.92666 0.00003 0.00001 0.00046 0.00046 1.92712 A17 1.74902 0.00001 0.00009 0.00038 0.00047 1.74949 A18 1.95500 0.00018 -0.00009 0.00055 0.00046 1.95546 A19 2.06892 0.00013 -0.00011 0.00102 0.00091 2.06983 A20 2.10238 -0.00019 0.00005 -0.00089 -0.00084 2.10154 A21 2.07567 0.00006 -0.00005 0.00051 0.00046 2.07613 A22 1.94587 0.00000 -0.00004 0.00000 -0.00005 1.94583 A23 1.95037 -0.00007 -0.00003 -0.00037 -0.00040 1.94997 A24 1.93389 -0.00001 -0.00009 0.00011 0.00002 1.93391 A25 1.89864 0.00003 0.00003 0.00010 0.00014 1.89877 A26 1.85985 -0.00001 0.00011 -0.00031 -0.00020 1.85965 A27 1.87140 0.00006 0.00003 0.00050 0.00052 1.87192 A28 1.91395 0.00021 0.00022 0.00036 0.00058 1.91453 A29 1.76522 0.00009 0.00019 -0.00011 0.00008 1.76530 A30 1.90552 -0.00040 0.00011 -0.00130 -0.00119 1.90433 A31 1.74576 -0.00037 0.00023 -0.00281 -0.00258 1.74319 D1 -1.14344 0.00003 0.00017 -0.00141 -0.00124 -1.14469 D2 0.98326 0.00003 0.00016 -0.00177 -0.00161 0.98165 D3 3.10460 -0.00007 0.00023 -0.00251 -0.00228 3.10232 D4 3.05630 0.00002 0.00017 -0.00143 -0.00126 3.05504 D5 -1.10018 0.00002 0.00016 -0.00179 -0.00162 -1.10180 D6 1.02117 -0.00007 0.00024 -0.00253 -0.00230 1.01887 D7 0.95799 0.00003 0.00019 -0.00140 -0.00121 0.95679 D8 3.08470 0.00003 0.00018 -0.00175 -0.00157 3.08312 D9 -1.07714 -0.00006 0.00025 -0.00250 -0.00225 -1.07939 D10 0.94558 0.00001 0.00030 -0.00454 -0.00423 0.94135 D11 -1.18474 0.00000 0.00036 -0.00464 -0.00428 -1.18902 D12 2.86597 -0.00001 0.00035 -0.00391 -0.00356 2.86241 D13 3.07923 0.00001 0.00032 -0.00485 -0.00453 3.07470 D14 0.94891 0.00000 0.00038 -0.00496 -0.00458 0.94434 D15 -1.28357 -0.00001 0.00037 -0.00422 -0.00385 -1.28742 D16 -1.10119 -0.00005 0.00015 -0.00396 -0.00381 -1.10499 D17 3.05168 -0.00005 0.00021 -0.00407 -0.00386 3.04782 D18 0.81920 -0.00007 0.00020 -0.00333 -0.00313 0.81607 D19 2.75254 0.00005 0.00048 -0.00162 -0.00114 2.75140 D20 0.69430 -0.00003 0.00044 -0.00215 -0.00172 0.69259 D21 -1.42112 0.00003 0.00053 -0.00254 -0.00200 -1.42312 D22 -0.43579 0.00017 -0.00221 0.01729 0.01509 -0.42070 D23 2.99466 0.00016 -0.00178 0.01472 0.01294 3.00760 D24 -2.54403 0.00014 -0.00205 0.01712 0.01507 -2.52896 D25 0.88642 0.00013 -0.00162 0.01455 0.01292 0.89935 D26 1.80622 0.00002 -0.00211 0.01609 0.01399 1.82021 D27 -1.04651 0.00001 -0.00168 0.01352 0.01184 -1.03468 D28 1.13161 -0.00006 0.00029 -0.00001 0.00028 1.13188 D29 3.13715 -0.00003 0.00017 0.00078 0.00095 3.13810 D30 -1.10323 0.00008 0.00019 0.00174 0.00193 -1.10131 D31 -0.66114 -0.00003 0.00045 -0.00402 -0.00357 -0.66471 D32 -2.79011 -0.00001 0.00046 -0.00389 -0.00343 -2.79354 D33 1.40722 -0.00004 0.00050 -0.00434 -0.00384 1.40339 D34 2.77041 -0.00005 0.00088 -0.00668 -0.00580 2.76461 D35 0.64144 -0.00003 0.00089 -0.00655 -0.00566 0.63579 D36 -1.44441 -0.00006 0.00094 -0.00700 -0.00607 -1.45048 D37 -1.88830 -0.00015 -0.00438 -0.01804 -0.02242 -1.91072 D38 -1.66165 0.00018 0.00246 -0.00040 0.00206 -1.65959 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.028561 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-9.866391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.142378 2.674785 -0.640797 2 6 0 -0.754954 2.275179 -0.171298 3 1 0 -0.770116 2.601261 0.869138 4 1 0 -1.628671 2.682467 -0.676274 5 6 0 -0.751535 0.759105 -0.248122 6 1 0 -0.824988 0.431292 -1.288393 7 6 0 0.516803 0.176525 0.387687 8 1 0 0.603436 0.574395 1.406015 9 6 0 1.736654 0.495474 -0.399045 10 1 0 1.630473 0.712528 -1.455027 11 6 0 3.079724 0.169480 0.134642 12 1 0 3.135168 0.342775 1.211214 13 1 0 3.860657 0.751094 -0.355312 14 1 0 3.315336 -0.890240 -0.023852 15 8 0 -1.932816 0.351155 0.437396 16 8 0 -2.312941 -0.952504 0.005167 17 1 0 -3.107726 -0.756304 -0.500929 18 8 0 0.410012 -1.222883 0.669509 19 8 0 0.280744 -1.936296 -0.555239 20 1 0 -0.682699 -2.009781 -0.603599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088723 0.000000 3 H 1.765773 1.090443 0.000000 4 H 1.771420 1.088240 1.769748 0.000000 5 C 2.150140 1.518024 2.154566 2.156851 0.000000 6 H 2.527536 2.157018 3.060509 2.467465 1.093170 7 C 2.727503 2.516779 2.786987 3.466239 1.533731 8 H 2.968780 2.688086 2.506605 3.709744 2.146214 9 C 2.711007 3.070396 3.510915 4.023085 2.506664 10 H 2.593810 3.127315 3.838213 3.887047 2.670721 11 C 3.937748 4.385467 4.612408 5.398302 3.895216 12 H 4.221968 4.558352 4.524270 5.633022 4.172464 13 H 4.196151 4.864212 5.134827 5.828030 4.613444 14 H 4.812243 5.158379 5.447837 6.134582 4.394323 15 O 3.296693 2.336607 2.569289 2.601496 1.425406 16 O 4.427537 3.588370 3.969382 3.761064 2.330611 17 H 4.728119 3.851504 4.314481 3.747466 2.812830 18 O 4.120722 3.781606 4.007073 4.606422 2.473765 19 O 4.613949 4.353918 4.870582 4.999348 2.902603 20 H 4.756816 4.307318 4.841312 4.787206 2.792460 6 7 8 9 10 6 H 0.000000 7 C 2.162071 0.000000 8 H 3.052984 1.096722 0.000000 9 C 2.712393 1.486174 2.132757 0.000000 10 H 2.477126 2.218818 3.042934 1.083275 0.000000 11 C 4.164175 2.575393 2.812890 1.481529 2.218620 12 H 4.683878 2.749850 2.549758 2.138245 3.083775 13 H 4.788338 3.473260 3.707153 2.139776 2.486881 14 H 4.526345 3.023101 3.397658 2.133825 2.730547 15 O 2.052328 2.456339 2.724084 3.766361 4.050788 16 O 2.408774 3.070583 3.577576 4.319636 4.522722 17 H 2.690980 3.846689 4.379489 5.004533 5.051564 18 O 2.845154 1.431493 1.951939 2.419615 3.122338 19 O 2.713970 2.325692 3.202221 2.838586 3.106067 20 H 2.539297 2.683540 3.517195 3.488756 3.672419 11 12 13 14 15 11 C 0.000000 12 H 1.091839 0.000000 13 H 1.090039 1.773996 0.000000 14 H 1.097105 1.754473 1.761028 0.000000 15 O 5.024960 5.126727 5.861115 5.412662 0.000000 16 O 5.509669 5.728368 6.414476 5.628696 1.425077 17 H 6.288526 6.566060 7.131046 6.442148 1.867440 18 O 3.058124 3.189233 4.105338 3.005380 2.832017 19 O 3.569946 4.057371 4.480827 3.253514 3.334307 20 H 4.410216 4.837787 5.322233 4.192107 2.867139 16 17 18 19 20 16 O 0.000000 17 H 0.962451 0.000000 18 O 2.815835 3.736589 0.000000 19 O 2.830036 3.588462 1.423262 0.000000 20 H 2.036203 2.731758 1.853113 0.967451 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 -0.108858 2.680099 0.616402 2 6 0 0.784329 2.264144 0.153242 3 1 0 0.804871 2.577272 -0.891073 4 1 0 1.662103 2.667163 0.654592 5 6 0 0.762750 0.749270 0.248570 6 1 0 0.830797 0.433355 1.292882 7 6 0 -0.511515 0.174075 -0.382089 8 1 0 -0.591938 0.560462 -1.405336 9 6 0 -1.728616 0.517098 0.398753 10 1 0 -1.621380 0.745774 1.452172 11 6 0 -3.074701 0.200589 -0.133043 12 1 0 -3.126526 0.361351 -1.211738 13 1 0 -3.849359 0.797394 0.348532 14 1 0 -3.323140 -0.854238 0.038007 15 8 0 1.940078 0.318955 -0.430040 16 8 0 2.304033 -0.983747 0.018680 17 1 0 3.100367 -0.790833 0.523603 18 8 0 -0.420985 -1.229847 -0.646629 19 8 0 -0.301985 -1.929712 0.586943 20 1 0 0.660444 -2.014048 0.637726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1889833 1.2668976 0.8859768 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 509.9217795342 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 = 509.9101499787 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000452 0.000035 0.001240 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835897772 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000036165 0.000013478 0.000027462 2 6 -0.000030629 0.000046802 0.000002536 3 1 -0.000000819 -0.000014939 -0.000041209 4 1 0.000042146 0.000002552 0.000007978 5 6 0.000018056 -0.000000136 -0.000150511 6 1 -0.000045993 -0.000042652 0.000154549 7 6 0.000006288 -0.000292231 -0.000035940 8 1 -0.000049252 0.000100237 -0.000025779 9 6 0.000015685 -0.000103304 -0.000083521 10 1 0.000022269 0.000229624 0.000116598 11 6 0.000052677 -0.000096694 -0.000090240 12 1 -0.000003885 0.000013340 -0.000023527 13 1 -0.000040680 -0.000033725 0.000009900 14 1 -0.000052184 0.000036518 0.000069692 15 8 -0.000006872 0.000264254 0.000096600 16 8 -0.000114100 -0.000210627 -0.000099766 17 1 0.000231338 -0.000013988 0.000064902 18 8 0.000140460 0.000366165 0.000438832 19 8 -0.000248439 -0.000219750 -0.000231286 20 1 0.000100100 -0.000044923 -0.000207270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438832 RMS 0.000132079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522834 RMS 0.000104258 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.13D-05 DEPred=-9.87D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.7838D-01 1.3337D-01 Trust test= 1.15D+00 RLast= 4.45D-02 DXMaxT set to 1.33D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00201 0.00380 0.00386 0.00756 0.00875 Eigenvalues --- 0.00985 0.01363 0.01862 0.03538 0.04360 Eigenvalues --- 0.04569 0.05186 0.05599 0.05694 0.05723 Eigenvalues --- 0.07122 0.07326 0.07879 0.08321 0.15392 Eigenvalues --- 0.15798 0.15985 0.16000 0.16000 0.16002 Eigenvalues --- 0.16026 0.16249 0.17143 0.17640 0.19902 Eigenvalues --- 0.21299 0.21782 0.22449 0.26671 0.29081 Eigenvalues --- 0.29830 0.31937 0.33251 0.33362 0.33586 Eigenvalues --- 0.33947 0.34062 0.34118 0.34228 0.34297 Eigenvalues --- 0.34749 0.35606 0.35618 0.37500 0.37688 Eigenvalues --- 0.40504 0.47961 0.52267 0.55993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.11809934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37276 -0.21240 -0.06647 -0.09390 Iteration 1 RMS(Cart)= 0.02378906 RMS(Int)= 0.00025775 Iteration 2 RMS(Cart)= 0.00037694 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 -0.00004 0.00029 0.00024 0.00053 2.05792 R2 2.06064 -0.00004 0.00028 -0.00001 0.00027 2.06091 R3 2.05647 -0.00004 0.00029 0.00008 0.00037 2.05685 R4 2.86865 0.00005 0.00000 -0.00074 -0.00074 2.86791 R5 2.06579 -0.00013 0.00036 -0.00022 0.00014 2.06593 R6 2.89833 -0.00006 0.00063 0.00000 0.00064 2.89897 R7 2.69363 -0.00007 0.00030 0.00032 0.00062 2.69425 R8 2.07250 0.00001 0.00030 0.00038 0.00068 2.07318 R9 2.80846 0.00001 0.00041 -0.00017 0.00024 2.80871 R10 2.70513 -0.00010 -0.00037 -0.00178 -0.00215 2.70298 R11 2.04709 -0.00007 0.00024 -0.00017 0.00007 2.04717 R12 2.79968 -0.00004 0.00022 -0.00063 -0.00041 2.79928 R13 2.06328 -0.00002 0.00033 0.00027 0.00060 2.06388 R14 2.05988 -0.00005 0.00025 -0.00011 0.00014 2.06001 R15 2.07323 -0.00006 0.00029 -0.00010 0.00019 2.07342 R16 2.69300 0.00018 -0.00002 0.00057 0.00055 2.69356 R17 1.81877 -0.00023 0.00066 0.00028 0.00094 1.81971 R18 2.68957 0.00052 0.00016 0.00217 0.00233 2.69191 R19 1.82822 -0.00009 0.00058 0.00072 0.00131 1.82952 A1 1.88932 -0.00002 0.00001 0.00000 0.00001 1.88933 A2 1.90102 -0.00003 0.00003 0.00005 0.00008 1.90110 A3 1.92079 0.00004 -0.00012 0.00004 -0.00008 1.92070 A4 1.89618 0.00000 -0.00010 -0.00003 -0.00013 1.89604 A5 1.92514 -0.00001 0.00012 -0.00022 -0.00009 1.92504 A6 1.93062 0.00002 0.00006 0.00017 0.00022 1.93084 A7 1.92570 0.00000 -0.00001 0.00103 0.00103 1.92672 A8 1.93932 0.00016 -0.00017 0.00039 0.00022 1.93955 A9 1.83343 0.00002 -0.00003 0.00084 0.00081 1.83424 A10 1.91362 -0.00006 -0.00003 -0.00079 -0.00081 1.91281 A11 1.89246 0.00001 0.00041 0.00027 0.00067 1.89313 A12 1.95762 -0.00014 -0.00016 -0.00165 -0.00181 1.95581 A13 1.88856 -0.00003 0.00034 0.00007 0.00041 1.88897 A14 1.95822 0.00010 -0.00054 -0.00165 -0.00220 1.95602 A15 1.97279 -0.00013 -0.00020 -0.00068 -0.00088 1.97191 A16 1.92712 -0.00003 0.00013 0.00030 0.00044 1.92756 A17 1.74949 0.00005 0.00006 0.00110 0.00116 1.75065 A18 1.95546 0.00003 0.00030 0.00117 0.00147 1.95694 A19 2.06983 0.00007 0.00048 0.00230 0.00276 2.07259 A20 2.10154 -0.00009 -0.00038 -0.00184 -0.00223 2.09931 A21 2.07613 0.00002 0.00024 0.00123 0.00146 2.07759 A22 1.94583 -0.00002 0.00004 -0.00037 -0.00033 1.94550 A23 1.94997 0.00000 -0.00009 -0.00035 -0.00044 1.94952 A24 1.93391 -0.00001 0.00012 -0.00008 0.00004 1.93395 A25 1.89877 0.00001 0.00000 0.00029 0.00029 1.89907 A26 1.85965 -0.00001 -0.00023 -0.00070 -0.00093 1.85871 A27 1.87192 0.00003 0.00015 0.00127 0.00142 1.87334 A28 1.91453 -0.00033 0.00003 -0.00103 -0.00099 1.91354 A29 1.76530 -0.00005 -0.00006 0.00018 0.00012 1.76542 A30 1.90433 -0.00002 -0.00048 -0.00092 -0.00140 1.90292 A31 1.74319 0.00038 -0.00111 0.00005 -0.00107 1.74212 D1 -1.14469 -0.00001 -0.00066 -0.00420 -0.00486 -1.14955 D2 0.98165 0.00003 -0.00081 -0.00422 -0.00504 0.97661 D3 3.10232 -0.00004 -0.00112 -0.00548 -0.00660 3.09572 D4 3.05504 -0.00001 -0.00068 -0.00408 -0.00476 3.05028 D5 -1.10180 0.00003 -0.00083 -0.00411 -0.00494 -1.10674 D6 1.01887 -0.00004 -0.00113 -0.00536 -0.00649 1.01237 D7 0.95679 -0.00001 -0.00067 -0.00401 -0.00468 0.95211 D8 3.08312 0.00003 -0.00082 -0.00403 -0.00485 3.07827 D9 -1.07939 -0.00003 -0.00113 -0.00529 -0.00641 -1.08580 D10 0.94135 0.00001 -0.00228 0.00013 -0.00215 0.93919 D11 -1.18902 0.00001 -0.00233 0.00077 -0.00157 -1.19059 D12 2.86241 -0.00001 -0.00211 0.00114 -0.00097 2.86144 D13 3.07470 0.00009 -0.00242 0.00115 -0.00127 3.07344 D14 0.94434 0.00008 -0.00247 0.00179 -0.00068 0.94365 D15 -1.28742 0.00006 -0.00225 0.00217 -0.00009 -1.28750 D16 -1.10499 -0.00002 -0.00203 -0.00013 -0.00216 -1.10715 D17 3.04782 -0.00003 -0.00208 0.00051 -0.00157 3.04625 D18 0.81607 -0.00005 -0.00186 0.00088 -0.00098 0.81510 D19 2.75140 0.00007 -0.00097 0.00957 0.00860 2.76000 D20 0.69259 0.00005 -0.00114 0.00781 0.00667 0.69925 D21 -1.42312 0.00020 -0.00129 0.00967 0.00838 -1.41474 D22 -0.42070 0.00012 0.00849 0.04107 0.04956 -0.37115 D23 3.00760 0.00011 0.00712 0.03426 0.04138 3.04898 D24 -2.52896 0.00012 0.00833 0.04189 0.05022 -2.47873 D25 0.89935 0.00010 0.00696 0.03508 0.04205 0.94139 D26 1.82021 0.00006 0.00800 0.03974 0.04775 1.86795 D27 -1.03468 0.00004 0.00664 0.03293 0.03957 -0.99511 D28 1.13188 0.00008 -0.00031 0.00522 0.00491 1.13679 D29 3.13810 0.00003 0.00004 0.00563 0.00567 -3.13942 D30 -1.10131 0.00003 0.00035 0.00706 0.00742 -1.09389 D31 -0.66471 -0.00001 -0.00191 -0.00930 -0.01122 -0.67593 D32 -2.79354 -0.00001 -0.00188 -0.00916 -0.01104 -2.80458 D33 1.40339 -0.00004 -0.00210 -0.01047 -0.01257 1.39082 D34 2.76461 -0.00003 -0.00332 -0.01630 -0.01962 2.74499 D35 0.63579 -0.00003 -0.00329 -0.01616 -0.01945 0.61634 D36 -1.45048 -0.00007 -0.00350 -0.01748 -0.02098 -1.47145 D37 -1.91072 0.00013 -0.00286 0.00538 0.00253 -1.90819 D38 -1.65959 0.00011 -0.00174 -0.00109 -0.00283 -1.66242 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.106869 0.001800 NO RMS Displacement 0.023799 0.001200 NO Predicted change in Energy=-1.702025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.136191 2.681868 -0.639816 2 6 0 -0.764074 2.279532 -0.177670 3 1 0 -0.791044 2.609153 0.861559 4 1 0 -1.634881 2.681059 -0.692613 5 6 0 -0.752555 0.763620 -0.249010 6 1 0 -0.819030 0.430639 -1.288185 7 6 0 0.515778 0.189363 0.395138 8 1 0 0.597073 0.592820 1.412096 9 6 0 1.735916 0.511394 -0.390136 10 1 0 1.628954 0.769081 -1.436905 11 6 0 3.075119 0.146596 0.127305 12 1 0 3.141394 0.298063 1.206876 13 1 0 3.864690 0.721097 -0.357329 14 1 0 3.286270 -0.915085 -0.051891 15 8 0 -1.933999 0.350803 0.433993 16 8 0 -2.297502 -0.961276 0.012105 17 1 0 -3.090233 -0.778321 -0.503041 18 8 0 0.412912 -1.208196 0.681786 19 8 0 0.298607 -1.926375 -0.543098 20 1 0 -0.664649 -2.006327 -0.598285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089004 0.000000 3 H 1.766120 1.090585 0.000000 4 H 1.771859 1.088437 1.769939 0.000000 5 C 2.149947 1.517633 2.154260 2.156816 0.000000 6 H 2.529992 2.157468 3.060736 2.466721 1.093242 7 C 2.725399 2.516930 2.789394 3.466567 1.534069 8 H 2.964267 2.687950 2.509095 3.711086 2.147077 9 C 2.707844 3.069431 3.514664 4.020101 2.505199 10 H 2.553908 3.097373 3.811193 3.855159 2.661335 11 C 3.956435 4.402480 4.642255 5.411088 3.895307 12 H 4.257235 4.593024 4.574325 5.665645 4.183203 13 H 4.222100 4.887378 5.169749 5.848004 4.618711 14 H 4.817336 5.160105 5.466181 6.128663 4.378243 15 O 3.297365 2.337274 2.566964 2.605534 1.425735 16 O 4.429487 3.590299 3.967235 3.768594 2.330302 17 H 4.733014 3.855819 4.315482 3.757832 2.811913 18 O 4.117743 3.779975 4.006743 4.605295 2.472399 19 O 4.612118 4.353445 4.871490 4.998918 2.903016 20 H 4.756284 4.307597 4.842497 4.787676 2.793265 6 7 8 9 10 6 H 0.000000 7 C 2.161828 0.000000 8 H 3.053386 1.097082 0.000000 9 C 2.709384 1.486303 2.133456 0.000000 10 H 2.475739 2.220724 3.035235 1.083314 0.000000 11 C 4.153153 2.573672 2.826750 1.481313 2.219377 12 H 4.682720 2.750381 2.569547 2.138067 3.082031 13 H 4.784150 3.473350 3.718151 2.139329 2.483205 14 H 4.493649 3.015836 3.413036 2.133741 2.738865 15 O 2.053150 2.455398 2.724258 3.764738 4.045967 16 O 2.411236 3.063532 3.571239 4.312658 4.528887 17 H 2.690056 3.840112 4.375386 4.996782 5.053442 18 O 2.843281 1.430357 1.952160 2.419989 3.142807 19 O 2.712891 2.324607 3.202844 2.834073 3.135952 20 H 2.537439 2.683534 3.519821 3.484962 3.696861 11 12 13 14 15 11 C 0.000000 12 H 1.092158 0.000000 13 H 1.090112 1.774501 0.000000 14 H 1.097207 1.754198 1.762087 0.000000 15 O 5.022650 5.134174 5.864137 5.393493 0.000000 16 O 5.486866 5.709204 6.398396 5.584330 1.425368 17 H 6.266129 6.551000 7.116210 6.393906 1.868109 18 O 3.038133 3.160562 4.088606 2.979997 2.828404 19 O 3.529259 4.011481 4.445285 3.192197 3.335383 20 H 4.375777 4.801540 5.292619 4.135108 2.869305 16 17 18 19 20 16 O 0.000000 17 H 0.962950 0.000000 18 O 2.802817 3.722988 0.000000 19 O 2.824792 3.578250 1.424496 0.000000 20 H 2.032466 2.720392 1.853843 0.968143 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 -0.076423 2.688993 0.602350 2 6 0 0.816138 2.259569 0.149734 3 1 0 0.852152 2.569675 -0.895211 4 1 0 1.694130 2.652014 0.659452 5 6 0 0.772635 0.745773 0.248420 6 1 0 0.829973 0.430347 1.293599 7 6 0 -0.506159 0.186657 -0.388325 8 1 0 -0.576879 0.573244 -1.412600 9 6 0 -1.720869 0.548366 0.388040 10 1 0 -1.610661 0.822671 1.430239 11 6 0 -3.066376 0.202410 -0.125976 12 1 0 -3.127245 0.335655 -1.208265 13 1 0 -3.844697 0.802020 0.346283 14 1 0 -3.300147 -0.851191 0.071857 15 8 0 1.946543 0.295976 -0.424144 16 8 0 2.281542 -1.015578 0.022259 17 1 0 3.076885 -0.839981 0.535939 18 8 0 -0.432083 -1.217714 -0.649428 19 8 0 -0.335396 -1.915827 0.588505 20 1 0 0.625853 -2.014943 0.647465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1923035 1.2710355 0.8882503 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 510.2714284322 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 = 510.2597798307 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001541 0.000528 0.005282 Ang= 0.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835916265 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000257987 -0.000014886 0.000110322 2 6 -0.000149770 0.000268999 -0.000046553 3 1 0.000033219 -0.000056292 -0.000133030 4 1 0.000148076 -0.000013509 0.000070863 5 6 0.000053748 -0.000347059 0.000405958 6 1 -0.000115662 0.000007289 0.000197969 7 6 -0.000250104 0.000119541 -0.000596086 8 1 -0.000099324 -0.000014443 -0.000052465 9 6 0.000199859 -0.000260413 0.000071535 10 1 0.000021309 0.000092268 0.000208154 11 6 0.000281415 -0.000016955 -0.000087622 12 1 -0.000017910 -0.000012014 -0.000156670 13 1 -0.000077374 -0.000122018 0.000102181 14 1 -0.000061526 0.000149522 0.000062463 15 8 0.000048495 0.000260980 -0.000247083 16 8 -0.000739365 0.000065880 -0.000405945 17 1 0.000569618 -0.000042890 0.000359598 18 8 0.000452205 -0.000051814 -0.000110426 19 8 -0.000776298 -0.000043940 0.000354931 20 1 0.000737375 0.000031754 -0.000108094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776298 RMS 0.000263271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730675 RMS 0.000199277 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -1.85D-05 DEPred=-1.70D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.2430D-01 3.6209D-01 Trust test= 1.09D+00 RLast= 1.21D-01 DXMaxT set to 2.24D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00088 0.00382 0.00404 0.00769 0.00875 Eigenvalues --- 0.00979 0.01623 0.01881 0.03510 0.04395 Eigenvalues --- 0.04709 0.05208 0.05610 0.05695 0.05994 Eigenvalues --- 0.07126 0.07324 0.07925 0.08333 0.15384 Eigenvalues --- 0.15672 0.15991 0.16000 0.16002 0.16016 Eigenvalues --- 0.16073 0.16202 0.17065 0.17423 0.19892 Eigenvalues --- 0.21714 0.22576 0.23406 0.27800 0.29650 Eigenvalues --- 0.30010 0.32386 0.33357 0.33487 0.33624 Eigenvalues --- 0.33947 0.34064 0.34120 0.34249 0.34323 Eigenvalues --- 0.34785 0.35561 0.36081 0.37496 0.38305 Eigenvalues --- 0.40457 0.50470 0.52339 0.62219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.05173566D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94887 0.56613 -0.29315 -0.08334 -0.13852 Iteration 1 RMS(Cart)= 0.02233779 RMS(Int)= 0.00018473 Iteration 2 RMS(Cart)= 0.00027103 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 -0.00027 0.00038 -0.00052 -0.00014 2.05778 R2 2.06091 -0.00014 0.00039 -0.00039 0.00000 2.06091 R3 2.05685 -0.00016 0.00040 -0.00037 0.00003 2.05688 R4 2.86791 0.00018 0.00010 -0.00030 -0.00020 2.86771 R5 2.06593 -0.00018 0.00051 -0.00050 0.00002 2.06594 R6 2.89897 0.00026 0.00092 0.00065 0.00157 2.90054 R7 2.69425 -0.00012 0.00038 -0.00054 -0.00016 2.69409 R8 2.07318 -0.00006 0.00039 0.00011 0.00050 2.07369 R9 2.80871 0.00014 0.00064 0.00027 0.00091 2.80962 R10 2.70298 0.00006 -0.00040 -0.00185 -0.00225 2.70073 R11 2.04717 -0.00018 0.00035 -0.00059 -0.00025 2.04692 R12 2.79928 0.00008 0.00037 -0.00042 -0.00005 2.79923 R13 2.06388 -0.00016 0.00044 -0.00023 0.00021 2.06409 R14 2.06001 -0.00017 0.00035 -0.00056 -0.00021 2.05980 R15 2.07342 -0.00017 0.00041 -0.00053 -0.00012 2.07330 R16 2.69356 0.00004 -0.00011 -0.00079 -0.00089 2.69266 R17 1.81971 -0.00067 0.00089 -0.00092 -0.00003 1.81968 R18 2.69191 -0.00020 0.00005 -0.00008 -0.00003 2.69188 R19 1.82952 -0.00073 0.00075 -0.00079 -0.00004 1.82949 A1 1.88933 -0.00004 0.00000 -0.00022 -0.00022 1.88910 A2 1.90110 -0.00008 0.00002 -0.00030 -0.00028 1.90082 A3 1.92070 0.00012 -0.00013 0.00062 0.00049 1.92119 A4 1.89604 0.00000 -0.00016 -0.00007 -0.00023 1.89581 A5 1.92504 -0.00005 0.00017 -0.00047 -0.00030 1.92474 A6 1.93084 0.00005 0.00009 0.00042 0.00051 1.93136 A7 1.92672 0.00008 -0.00006 0.00050 0.00044 1.92716 A8 1.93955 -0.00001 -0.00020 0.00040 0.00020 1.93974 A9 1.83424 -0.00041 0.00000 -0.00107 -0.00108 1.83316 A10 1.91281 -0.00004 -0.00004 -0.00005 -0.00010 1.91271 A11 1.89313 -0.00009 0.00048 -0.00100 -0.00052 1.89262 A12 1.95581 0.00048 -0.00015 0.00118 0.00102 1.95683 A13 1.88897 -0.00028 0.00041 -0.00169 -0.00129 1.88768 A14 1.95602 0.00035 -0.00059 0.00082 0.00023 1.95625 A15 1.97191 0.00040 -0.00024 0.00185 0.00161 1.97352 A16 1.92756 0.00000 0.00012 -0.00064 -0.00052 1.92704 A17 1.75065 -0.00005 0.00002 -0.00086 -0.00084 1.74981 A18 1.95694 -0.00047 0.00038 0.00018 0.00055 1.95749 A19 2.07259 -0.00004 0.00052 0.00178 0.00228 2.07488 A20 2.09931 0.00010 -0.00040 -0.00113 -0.00154 2.09777 A21 2.07759 -0.00005 0.00026 0.00100 0.00124 2.07883 A22 1.94550 -0.00004 0.00007 -0.00058 -0.00051 1.94499 A23 1.94952 0.00011 -0.00007 0.00041 0.00034 1.94986 A24 1.93395 -0.00003 0.00018 -0.00028 -0.00010 1.93385 A25 1.89907 -0.00003 -0.00002 0.00019 0.00017 1.89924 A26 1.85871 0.00000 -0.00029 -0.00077 -0.00106 1.85766 A27 1.87334 -0.00001 0.00012 0.00104 0.00116 1.87450 A28 1.91354 0.00033 0.00021 -0.00007 0.00014 1.91367 A29 1.76542 -0.00015 0.00011 -0.00039 -0.00028 1.76513 A30 1.90292 0.00033 -0.00047 0.00039 -0.00007 1.90285 A31 1.74212 0.00026 -0.00131 0.00135 0.00004 1.74216 D1 -1.14955 -0.00009 -0.00066 -0.00252 -0.00319 -1.15274 D2 0.97661 -0.00010 -0.00089 -0.00198 -0.00288 0.97374 D3 3.09572 0.00021 -0.00119 -0.00101 -0.00220 3.09353 D4 3.05028 -0.00009 -0.00069 -0.00235 -0.00303 3.04725 D5 -1.10674 -0.00010 -0.00092 -0.00180 -0.00272 -1.10946 D6 1.01237 0.00021 -0.00122 -0.00083 -0.00204 1.01033 D7 0.95211 -0.00009 -0.00066 -0.00222 -0.00289 0.94923 D8 3.07827 -0.00010 -0.00089 -0.00168 -0.00257 3.07570 D9 -1.08580 0.00022 -0.00119 -0.00070 -0.00190 -1.08770 D10 0.93919 -0.00007 -0.00347 -0.00611 -0.00957 0.92962 D11 -1.19059 -0.00010 -0.00352 -0.00466 -0.00818 -1.19877 D12 2.86144 -0.00009 -0.00333 -0.00716 -0.01050 2.85094 D13 3.07344 -0.00001 -0.00371 -0.00525 -0.00896 3.06448 D14 0.94365 -0.00004 -0.00376 -0.00380 -0.00757 0.93609 D15 -1.28750 -0.00003 -0.00357 -0.00631 -0.00988 -1.29738 D16 -1.10715 0.00015 -0.00323 -0.00577 -0.00901 -1.11616 D17 3.04625 0.00012 -0.00329 -0.00433 -0.00762 3.03864 D18 0.81510 0.00013 -0.00310 -0.00683 -0.00993 0.80516 D19 2.76000 -0.00021 -0.00172 -0.00489 -0.00661 2.75339 D20 0.69925 -0.00004 -0.00188 -0.00443 -0.00631 0.69294 D21 -1.41474 -0.00022 -0.00205 -0.00444 -0.00649 -1.42122 D22 -0.37115 -0.00013 0.00937 0.03562 0.04499 -0.32616 D23 3.04898 -0.00015 0.00786 0.02877 0.03663 3.08561 D24 -2.47873 -0.00001 0.00916 0.03767 0.04684 -2.43189 D25 0.94139 -0.00003 0.00765 0.03082 0.03848 0.97987 D26 1.86795 0.00031 0.00886 0.03899 0.04785 1.91580 D27 -0.99511 0.00029 0.00735 0.03214 0.03949 -0.95562 D28 1.13679 0.00026 -0.00076 0.00555 0.00479 1.14158 D29 -3.13942 0.00006 -0.00037 0.00385 0.00348 -3.13594 D30 -1.09389 -0.00016 -0.00006 0.00271 0.00265 -1.09124 D31 -0.67593 0.00001 -0.00211 -0.00804 -0.01015 -0.68608 D32 -2.80458 0.00000 -0.00208 -0.00816 -0.01024 -2.81482 D33 1.39082 -0.00004 -0.00231 -0.00956 -0.01187 1.37895 D34 2.74499 -0.00001 -0.00367 -0.01503 -0.01869 2.72629 D35 0.61634 -0.00002 -0.00364 -0.01515 -0.01879 0.59755 D36 -1.47145 -0.00006 -0.00387 -0.01655 -0.02041 -1.49186 D37 -1.90819 0.00003 -0.00396 0.00913 0.00518 -1.90302 D38 -1.66242 0.00009 -0.00157 0.00548 0.00392 -1.65851 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.085757 0.001800 NO RMS Displacement 0.022343 0.001200 NO Predicted change in Energy=-1.390685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.123441 2.691522 -0.634045 2 6 0 -0.776760 2.281851 -0.178442 3 1 0 -0.813670 2.611238 0.860557 4 1 0 -1.646925 2.676951 -0.699438 5 6 0 -0.752925 0.766163 -0.249179 6 1 0 -0.812511 0.431863 -1.288357 7 6 0 0.517679 0.201589 0.401009 8 1 0 0.595453 0.614460 1.414745 9 6 0 1.738067 0.523284 -0.384930 10 1 0 1.630386 0.814461 -1.422670 11 6 0 3.073757 0.125534 0.117011 12 1 0 3.150575 0.260959 1.198127 13 1 0 3.870857 0.690988 -0.365684 14 1 0 3.262043 -0.937812 -0.076799 15 8 0 -1.934811 0.345745 0.428224 16 8 0 -2.292046 -0.965311 -0.000548 17 1 0 -3.081097 -0.782138 -0.521208 18 8 0 0.421526 -1.192490 0.700692 19 8 0 0.317271 -1.923242 -0.517620 20 1 0 -0.645372 -2.006106 -0.578567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088929 0.000000 3 H 1.765916 1.090585 0.000000 4 H 1.771633 1.088452 1.769807 0.000000 5 C 2.150151 1.517526 2.153952 2.157100 0.000000 6 H 2.531835 2.157695 3.060638 2.466474 1.093251 7 C 2.725166 2.517702 2.791072 3.467551 1.534901 8 H 2.955424 2.683544 2.505968 3.708356 2.147041 9 C 2.714836 3.075638 3.524508 4.024347 2.506484 10 H 2.533016 3.081507 3.796701 3.838320 2.656987 11 C 3.981551 4.423061 4.673722 5.427813 3.897178 12 H 4.292789 4.626328 4.620932 5.696822 4.193714 13 H 4.256440 4.915917 5.209205 5.873785 4.625860 14 H 4.830467 5.166091 5.485055 6.127982 4.364999 15 O 3.296587 2.336158 2.564435 2.605575 1.425651 16 O 4.428129 3.587729 3.964694 3.764399 2.329959 17 H 4.727379 3.849090 4.308770 3.748855 2.809203 18 O 4.117758 3.778864 4.002451 4.605587 2.473441 19 O 4.620301 4.358298 4.872362 5.005288 2.906936 20 H 4.760448 4.308589 4.839346 4.790485 2.793839 6 7 8 9 10 6 H 0.000000 7 C 2.162495 0.000000 8 H 3.053271 1.097348 0.000000 9 C 2.707394 1.486787 2.133708 0.000000 10 H 2.476321 2.222506 3.026881 1.083182 0.000000 11 C 4.143908 2.572931 2.839921 1.481289 2.220035 12 H 4.681651 2.751557 2.588539 2.137771 3.079922 13 H 4.780418 3.474353 3.728814 2.139459 2.480358 14 H 4.466080 3.009663 3.427091 2.133600 2.746659 15 O 2.052711 2.456874 2.729042 3.766003 4.044272 16 O 2.408230 3.068787 3.582790 4.313406 4.536021 17 H 2.684921 3.843096 4.383540 4.994701 5.055673 18 O 2.849155 1.429165 1.950690 2.419863 3.161939 19 O 2.723410 2.323564 3.201773 2.832271 3.168345 20 H 2.544686 2.680704 3.518566 3.480817 3.721180 11 12 13 14 15 11 C 0.000000 12 H 1.092270 0.000000 13 H 1.090000 1.774608 0.000000 14 H 1.097141 1.753543 1.762695 0.000000 15 O 5.023057 5.144035 5.869861 5.376790 0.000000 16 O 5.476824 5.706372 6.392027 5.554681 1.424897 17 H 6.254072 6.548122 7.108020 6.360594 1.867488 18 O 3.018642 3.131719 4.072165 2.955993 2.827143 19 O 3.492629 3.967636 4.414211 3.136412 3.333887 20 H 4.342768 4.765023 5.264594 4.081779 2.864871 16 17 18 19 20 16 O 0.000000 17 H 0.962933 0.000000 18 O 2.811907 3.732264 0.000000 19 O 2.827283 3.584834 1.424482 0.000000 20 H 2.031968 2.726563 1.853846 0.968123 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 -0.033269 2.700516 0.584181 2 6 0 0.854085 2.252468 0.139634 3 1 0 0.901907 2.555921 -0.906791 4 1 0 1.735746 2.632575 0.652392 5 6 0 0.783153 0.740342 0.246066 6 1 0 0.831628 0.428990 1.292921 7 6 0 -0.503929 0.200263 -0.392415 8 1 0 -0.568161 0.591291 -1.415716 9 6 0 -1.714271 0.578137 0.383998 10 1 0 -1.598302 0.890261 1.414733 11 6 0 -3.061327 0.210275 -0.110303 12 1 0 -3.133173 0.322447 -1.194419 13 1 0 -3.840811 0.811428 0.357799 14 1 0 -3.282670 -0.841843 0.108267 15 8 0 1.951873 0.267579 -0.419568 16 8 0 2.267938 -1.043438 0.040508 17 1 0 3.061944 -0.872588 0.557814 18 8 0 -0.450905 -1.202817 -0.659000 19 8 0 -0.370213 -1.907475 0.576353 20 1 0 0.589351 -2.018702 0.640593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1973464 1.2709804 0.8883930 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 510.3517426766 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 = 510.3400838747 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001060 0.000158 0.005767 Ang= 0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835926843 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000209334 0.000034786 0.000094709 2 6 0.000029450 0.000379711 -0.000076642 3 1 0.000041121 -0.000071470 -0.000130124 4 1 0.000156400 -0.000072635 0.000060006 5 6 0.000064391 -0.000368232 0.000321972 6 1 -0.000097213 0.000016330 0.000214595 7 6 -0.000253067 0.000485841 -0.000513800 8 1 -0.000086265 -0.000014190 0.000003747 9 6 0.000057397 -0.000318455 0.000115413 10 1 -0.000007558 0.000029608 0.000164684 11 6 0.000267983 0.000011907 -0.000025320 12 1 -0.000014035 -0.000012281 -0.000158271 13 1 -0.000102744 -0.000100410 0.000096910 14 1 -0.000057341 0.000163070 0.000038385 15 8 0.000171792 0.000349416 -0.000106854 16 8 -0.000683466 -0.000099369 -0.000356254 17 1 0.000573190 -0.000178154 0.000324314 18 8 0.000304663 -0.000156751 -0.000121872 19 8 -0.000846671 -0.000038065 0.000270009 20 1 0.000691308 -0.000040656 -0.000215608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846671 RMS 0.000262051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679342 RMS 0.000159093 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.06D-05 DEPred=-1.39D-05 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.7723D-01 3.4730D-01 Trust test= 7.61D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00094 0.00382 0.00421 0.00768 0.00876 Eigenvalues --- 0.00980 0.01761 0.01874 0.03442 0.04390 Eigenvalues --- 0.04703 0.05227 0.05611 0.05696 0.06056 Eigenvalues --- 0.07125 0.07323 0.07930 0.08352 0.15467 Eigenvalues --- 0.15918 0.16000 0.16002 0.16004 0.16029 Eigenvalues --- 0.16101 0.16376 0.17380 0.17550 0.19907 Eigenvalues --- 0.21662 0.22869 0.23467 0.27655 0.29936 Eigenvalues --- 0.30324 0.33021 0.33368 0.33562 0.33738 Eigenvalues --- 0.33949 0.34070 0.34117 0.34267 0.34426 Eigenvalues --- 0.34816 0.36023 0.36622 0.37400 0.38271 Eigenvalues --- 0.40952 0.48731 0.52363 0.61671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.40762685D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09269 -0.05248 -0.39922 0.32421 0.03481 Iteration 1 RMS(Cart)= 0.00433436 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 -0.00020 -0.00011 -0.00032 -0.00044 2.05734 R2 2.06091 -0.00015 -0.00004 -0.00027 -0.00031 2.06060 R3 2.05688 -0.00018 -0.00005 -0.00034 -0.00039 2.05649 R4 2.86771 0.00027 0.00025 0.00039 0.00064 2.86835 R5 2.06594 -0.00020 -0.00005 -0.00029 -0.00034 2.06561 R6 2.90054 -0.00019 0.00025 -0.00072 -0.00047 2.90007 R7 2.69409 -0.00014 -0.00023 -0.00009 -0.00032 2.69377 R8 2.07369 -0.00001 -0.00001 0.00015 0.00014 2.07383 R9 2.80962 -0.00005 0.00028 -0.00034 -0.00005 2.80957 R10 2.70073 0.00021 -0.00002 0.00002 0.00000 2.70073 R11 2.04692 -0.00015 -0.00006 -0.00026 -0.00032 2.04659 R12 2.79923 0.00005 0.00011 0.00001 0.00012 2.79935 R13 2.06409 -0.00016 -0.00006 -0.00024 -0.00030 2.06380 R14 2.05980 -0.00017 -0.00006 -0.00035 -0.00041 2.05939 R15 2.07330 -0.00018 -0.00004 -0.00036 -0.00041 2.07289 R16 2.69266 0.00029 -0.00037 0.00083 0.00046 2.69312 R17 1.81968 -0.00068 -0.00022 -0.00065 -0.00087 1.81881 R18 2.69188 0.00000 -0.00029 -0.00011 -0.00039 2.69149 R19 1.82949 -0.00067 -0.00022 -0.00077 -0.00099 1.82850 A1 1.88910 -0.00005 -0.00009 -0.00013 -0.00022 1.88888 A2 1.90082 -0.00007 -0.00012 -0.00020 -0.00032 1.90050 A3 1.92119 0.00018 0.00019 0.00091 0.00110 1.92229 A4 1.89581 0.00004 -0.00007 0.00019 0.00012 1.89594 A5 1.92474 -0.00006 -0.00005 -0.00037 -0.00042 1.92432 A6 1.93136 -0.00004 0.00012 -0.00040 -0.00027 1.93108 A7 1.92716 0.00000 0.00005 -0.00005 -0.00001 1.92715 A8 1.93974 0.00007 0.00036 0.00002 0.00038 1.94012 A9 1.83316 -0.00008 0.00008 -0.00027 -0.00019 1.83297 A10 1.91271 -0.00002 -0.00015 0.00027 0.00011 1.91283 A11 1.89262 -0.00003 -0.00043 -0.00030 -0.00073 1.89188 A12 1.95683 0.00006 0.00009 0.00031 0.00040 1.95723 A13 1.88768 -0.00019 -0.00041 -0.00047 -0.00087 1.88680 A14 1.95625 0.00037 0.00053 0.00103 0.00156 1.95780 A15 1.97352 0.00003 0.00023 0.00011 0.00034 1.97386 A16 1.92704 -0.00004 -0.00028 0.00029 0.00000 1.92704 A17 1.74981 0.00006 -0.00019 -0.00037 -0.00056 1.74925 A18 1.95749 -0.00029 -0.00001 -0.00073 -0.00074 1.95675 A19 2.07488 -0.00009 -0.00002 0.00026 0.00024 2.07511 A20 2.09777 0.00015 0.00010 0.00032 0.00042 2.09819 A21 2.07883 -0.00004 0.00000 0.00039 0.00039 2.07922 A22 1.94499 -0.00002 -0.00006 -0.00010 -0.00016 1.94483 A23 1.94986 0.00006 0.00021 0.00009 0.00030 1.95016 A24 1.93385 -0.00004 -0.00001 -0.00018 -0.00020 1.93366 A25 1.89924 -0.00002 -0.00003 -0.00001 -0.00004 1.89920 A26 1.85766 0.00001 -0.00008 -0.00013 -0.00021 1.85745 A27 1.87450 0.00000 -0.00005 0.00035 0.00030 1.87480 A28 1.91367 0.00012 0.00007 0.00027 0.00033 1.91401 A29 1.76513 0.00010 0.00042 0.00015 0.00056 1.76570 A30 1.90285 0.00022 0.00066 -0.00017 0.00049 1.90334 A31 1.74216 0.00050 0.00133 0.00025 0.00157 1.74373 D1 -1.15274 -0.00003 0.00002 0.00030 0.00031 -1.15243 D2 0.97374 -0.00001 0.00009 0.00061 0.00071 0.97444 D3 3.09353 0.00005 0.00045 0.00083 0.00128 3.09480 D4 3.04725 -0.00004 0.00004 0.00012 0.00016 3.04741 D5 -1.10946 -0.00002 0.00012 0.00043 0.00055 -1.10891 D6 1.01033 0.00005 0.00048 0.00065 0.00113 1.01145 D7 0.94923 -0.00002 0.00008 0.00038 0.00045 0.94968 D8 3.07570 0.00000 0.00016 0.00069 0.00085 3.07655 D9 -1.08770 0.00006 0.00051 0.00091 0.00142 -1.08627 D10 0.92962 0.00004 -0.00031 0.00435 0.00404 0.93366 D11 -1.19877 -0.00002 -0.00001 0.00365 0.00364 -1.19514 D12 2.85094 0.00003 -0.00065 0.00369 0.00304 2.85398 D13 3.06448 0.00008 -0.00011 0.00448 0.00436 3.06884 D14 0.93609 0.00001 0.00018 0.00378 0.00396 0.94005 D15 -1.29738 0.00006 -0.00046 0.00382 0.00336 -1.29402 D16 -1.11616 0.00006 -0.00070 0.00448 0.00378 -1.11238 D17 3.03864 0.00000 -0.00041 0.00378 0.00337 3.04201 D18 0.80516 0.00005 -0.00105 0.00382 0.00277 0.80794 D19 2.75339 0.00002 0.00040 0.00141 0.00181 2.75520 D20 0.69294 0.00007 0.00052 0.00175 0.00227 0.69521 D21 -1.42122 0.00008 0.00094 0.00143 0.00237 -1.41885 D22 -0.32616 -0.00002 0.00053 0.00875 0.00928 -0.31688 D23 3.08561 -0.00005 0.00022 0.00461 0.00482 3.09043 D24 -2.43189 0.00000 0.00089 0.00845 0.00934 -2.42255 D25 0.97987 -0.00004 0.00057 0.00431 0.00488 0.98475 D26 1.91580 0.00010 0.00129 0.00914 0.01043 1.92623 D27 -0.95562 0.00006 0.00097 0.00500 0.00597 -0.94965 D28 1.14158 0.00019 0.00045 -0.00096 -0.00051 1.14108 D29 -3.13594 0.00002 -0.00003 -0.00166 -0.00169 -3.13763 D30 -1.09124 -0.00010 -0.00047 -0.00183 -0.00230 -1.09355 D31 -0.68608 0.00002 -0.00007 -0.00054 -0.00061 -0.68669 D32 -2.81482 0.00001 -0.00015 -0.00051 -0.00066 -2.81548 D33 1.37895 -0.00001 -0.00021 -0.00089 -0.00110 1.37784 D34 2.72629 -0.00001 -0.00039 -0.00467 -0.00505 2.72124 D35 0.59755 -0.00002 -0.00046 -0.00464 -0.00510 0.59245 D36 -1.49186 -0.00004 -0.00053 -0.00502 -0.00555 -1.49741 D37 -1.90302 0.00007 0.00769 -0.00621 0.00148 -1.90154 D38 -1.65851 0.00008 0.00170 -0.00034 0.00136 -1.65715 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.022507 0.001800 NO RMS Displacement 0.004335 0.001200 NO Predicted change in Energy=-3.295312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.121454 2.692303 -0.638805 2 6 0 -0.777399 2.282386 -0.181320 3 1 0 -0.812810 2.613226 0.857100 4 1 0 -1.648437 2.676075 -0.701492 5 6 0 -0.753537 0.766230 -0.249275 6 1 0 -0.814445 0.430048 -1.287581 7 6 0 0.517308 0.202489 0.400576 8 1 0 0.593116 0.614298 1.414974 9 6 0 1.738883 0.525642 -0.382863 10 1 0 1.632493 0.826372 -1.417829 11 6 0 3.073715 0.122770 0.117462 12 1 0 3.150470 0.253098 1.199051 13 1 0 3.872138 0.688459 -0.362271 14 1 0 3.259369 -0.939993 -0.080819 15 8 0 -1.935107 0.347342 0.429272 16 8 0 -2.291745 -0.965660 0.005176 17 1 0 -3.079733 -0.785224 -0.517191 18 8 0 0.422953 -1.191927 0.699256 19 8 0 0.319102 -1.922391 -0.519021 20 1 0 -0.642847 -2.006035 -0.581521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088697 0.000000 3 H 1.765455 1.090424 0.000000 4 H 1.771075 1.088245 1.769585 0.000000 5 C 2.151070 1.517865 2.153827 2.157047 0.000000 6 H 2.532709 2.157856 3.060379 2.466512 1.093072 7 C 2.726937 2.518102 2.790928 3.467511 1.534652 8 H 2.959489 2.684955 2.506704 3.708762 2.146226 9 C 2.715881 3.075459 3.522308 4.024901 2.507566 10 H 2.524246 3.075144 3.787830 3.833933 2.657494 11 C 3.986262 4.425414 4.674880 5.430356 3.898255 12 H 4.301439 4.631586 4.625443 5.701964 4.195500 13 H 4.261396 4.918490 5.209638 5.877282 4.627709 14 H 4.832332 5.166171 5.485225 6.127621 4.363827 15 O 3.296828 2.336130 2.564530 2.604574 1.425482 16 O 4.429327 3.588569 3.965028 3.765031 2.330294 17 H 4.728170 3.850167 4.310114 3.750089 2.808910 18 O 4.119290 3.779829 4.003900 4.605887 2.473504 19 O 4.620478 4.358499 4.873064 5.005038 2.907233 20 H 4.760443 4.309155 4.841084 4.790382 2.794297 6 7 8 9 10 6 H 0.000000 7 C 2.162226 0.000000 8 H 3.052701 1.097423 0.000000 9 C 2.710560 1.486758 2.133743 0.000000 10 H 2.482245 2.222491 3.024905 1.083011 0.000000 11 C 4.145642 2.573272 2.842271 1.481353 2.220201 12 H 4.683502 2.752029 2.591745 2.137594 3.079116 13 H 4.784040 3.474621 3.730427 2.139559 2.479765 14 H 4.464218 3.009303 3.429595 2.133352 2.748520 15 O 2.051904 2.456856 2.726681 3.766902 4.045864 16 O 2.408659 3.067848 3.578579 4.315150 4.542682 17 H 2.683639 3.841429 4.379698 4.995546 5.060975 18 O 2.847714 1.429164 1.950297 2.419234 3.165211 19 O 2.722056 2.323803 3.201596 2.833228 3.176248 20 H 2.542139 2.681055 3.518487 3.481593 3.728151 11 12 13 14 15 11 C 0.000000 12 H 1.092113 0.000000 13 H 1.089783 1.774281 0.000000 14 H 1.096926 1.753109 1.762543 0.000000 15 O 5.023540 5.144369 5.870860 5.375872 0.000000 16 O 5.475897 5.703368 6.392541 5.551839 1.425139 17 H 6.252372 6.545153 7.108042 6.355988 1.867798 18 O 3.015535 3.126858 4.069346 2.952498 2.828902 19 O 3.489368 3.962469 4.411936 3.130862 3.336526 20 H 4.339726 4.760606 5.262458 4.076081 2.868801 16 17 18 19 20 16 O 0.000000 17 H 0.962471 0.000000 18 O 2.811143 3.730142 0.000000 19 O 2.829601 3.584025 1.424275 0.000000 20 H 2.036040 2.726340 1.854479 0.967600 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 -0.028041 2.701523 0.587072 2 6 0 0.857625 2.251805 0.141415 3 1 0 0.904839 2.555877 -0.904690 4 1 0 1.740335 2.629805 0.653485 5 6 0 0.784787 0.739317 0.246253 6 1 0 0.833669 0.426801 1.292557 7 6 0 -0.502864 0.201121 -0.392070 8 1 0 -0.564227 0.590267 -1.416345 9 6 0 -1.714244 0.582505 0.380948 10 1 0 -1.599351 0.904833 1.408477 11 6 0 -3.060824 0.210761 -0.111935 12 1 0 -3.132139 0.317045 -1.196522 13 1 0 -3.841112 0.813431 0.352358 14 1 0 -3.280887 -0.840309 0.111835 15 8 0 1.952977 0.266126 -0.419647 16 8 0 2.266601 -1.046939 0.036995 17 1 0 3.059422 -0.879288 0.556300 18 8 0 -0.453215 -1.202488 -0.656500 19 8 0 -0.374331 -1.905954 0.579410 20 1 0 0.584350 -2.019002 0.645751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1972701 1.2707701 0.8881886 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 510.3325683395 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 = 510.3209079470 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 0.000066 0.000623 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835931595 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 -0.000075567 -0.000001208 0.000029194 2 6 -0.000007412 0.000136811 0.000006392 3 1 0.000018479 -0.000020331 -0.000030401 4 1 0.000033825 -0.000034686 0.000014811 5 6 0.000096557 -0.000253974 0.000088969 6 1 -0.000020933 0.000028820 0.000056858 7 6 -0.000105230 0.000404145 -0.000248811 8 1 -0.000044751 -0.000007947 0.000012112 9 6 -0.000014568 -0.000154280 0.000059027 10 1 0.000004324 0.000015789 0.000050777 11 6 0.000067334 -0.000005008 -0.000014191 12 1 -0.000007105 0.000000115 -0.000041195 13 1 -0.000041970 -0.000024351 0.000020623 14 1 -0.000015654 0.000046247 0.000016012 15 8 0.000036438 0.000212202 -0.000004357 16 8 -0.000131011 -0.000131878 -0.000128408 17 1 0.000169744 0.000021724 0.000103925 18 8 0.000084696 -0.000216191 -0.000047397 19 8 -0.000248025 -0.000009759 0.000104791 20 1 0.000200828 -0.000006241 -0.000048730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404145 RMS 0.000108449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226441 RMS 0.000060982 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -4.75D-06 DEPred=-3.30D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.8409D-01 7.4406D-02 Trust test= 1.44D+00 RLast= 2.48D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00101 0.00373 0.00440 0.00769 0.00874 Eigenvalues --- 0.00953 0.01805 0.01904 0.03518 0.04371 Eigenvalues --- 0.04714 0.05193 0.05612 0.05689 0.06063 Eigenvalues --- 0.07125 0.07326 0.07896 0.08371 0.15487 Eigenvalues --- 0.15649 0.15984 0.16001 0.16004 0.16023 Eigenvalues --- 0.16098 0.16766 0.17372 0.17932 0.19730 Eigenvalues --- 0.19967 0.21842 0.23160 0.27207 0.29826 Eigenvalues --- 0.30358 0.32921 0.33297 0.33535 0.33855 Eigenvalues --- 0.33949 0.34068 0.34116 0.34278 0.34345 Eigenvalues --- 0.34647 0.35115 0.36296 0.37399 0.38556 Eigenvalues --- 0.39976 0.51590 0.51999 0.53679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.67909240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31766 -0.26143 -0.07959 -0.02860 0.05195 Iteration 1 RMS(Cart)= 0.00191505 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 -0.00008 -0.00017 -0.00009 -0.00027 2.05707 R2 2.06060 -0.00004 -0.00011 -0.00003 -0.00013 2.06047 R3 2.05649 -0.00005 -0.00014 -0.00004 -0.00018 2.05631 R4 2.86835 0.00008 0.00024 0.00010 0.00034 2.86869 R5 2.06561 -0.00006 -0.00011 -0.00009 -0.00020 2.06540 R6 2.90007 -0.00017 -0.00007 -0.00070 -0.00077 2.89930 R7 2.69377 -0.00011 -0.00016 -0.00010 -0.00026 2.69352 R8 2.07383 0.00001 0.00005 0.00006 0.00011 2.07394 R9 2.80957 -0.00008 0.00004 -0.00038 -0.00033 2.80923 R10 2.70073 0.00023 -0.00004 0.00065 0.00061 2.70134 R11 2.04659 -0.00004 -0.00012 -0.00004 -0.00017 2.04643 R12 2.79935 -0.00001 0.00006 -0.00010 -0.00004 2.79931 R13 2.06380 -0.00004 -0.00011 -0.00002 -0.00013 2.06367 R14 2.05939 -0.00005 -0.00015 -0.00007 -0.00022 2.05917 R15 2.07289 -0.00005 -0.00014 -0.00007 -0.00021 2.07268 R16 2.69312 0.00010 0.00005 0.00040 0.00045 2.69357 R17 1.81881 -0.00019 -0.00033 -0.00009 -0.00042 1.81839 R18 2.69149 -0.00004 -0.00022 0.00006 -0.00016 2.69133 R19 1.82850 -0.00020 -0.00038 -0.00009 -0.00047 1.82803 A1 1.88888 -0.00001 -0.00009 0.00004 -0.00005 1.88883 A2 1.90050 -0.00001 -0.00013 0.00003 -0.00010 1.90040 A3 1.92229 0.00005 0.00039 0.00014 0.00052 1.92282 A4 1.89594 0.00002 0.00003 0.00013 0.00016 1.89610 A5 1.92432 -0.00001 -0.00015 -0.00002 -0.00017 1.92416 A6 1.93108 -0.00003 -0.00006 -0.00031 -0.00037 1.93071 A7 1.92715 -0.00001 -0.00001 0.00000 0.00000 1.92715 A8 1.94012 0.00006 0.00016 0.00004 0.00020 1.94032 A9 1.83297 -0.00006 -0.00015 -0.00051 -0.00066 1.83232 A10 1.91283 0.00000 0.00005 0.00036 0.00041 1.91324 A11 1.89188 0.00001 -0.00032 0.00030 -0.00002 1.89187 A12 1.95723 0.00000 0.00025 -0.00022 0.00002 1.95725 A13 1.88680 -0.00007 -0.00038 -0.00024 -0.00062 1.88618 A14 1.95780 0.00014 0.00063 0.00031 0.00094 1.95874 A15 1.97386 0.00001 0.00023 0.00000 0.00024 1.97409 A16 1.92704 0.00000 -0.00006 0.00038 0.00032 1.92736 A17 1.74925 0.00002 -0.00028 -0.00008 -0.00036 1.74890 A18 1.95675 -0.00011 -0.00026 -0.00040 -0.00066 1.95608 A19 2.07511 -0.00002 0.00009 0.00014 0.00023 2.07535 A20 2.09819 0.00004 0.00014 0.00007 0.00021 2.09840 A21 2.07922 -0.00001 0.00014 0.00009 0.00023 2.07945 A22 1.94483 -0.00001 -0.00007 -0.00005 -0.00012 1.94471 A23 1.95016 0.00000 0.00015 -0.00020 -0.00006 1.95010 A24 1.93366 0.00000 -0.00007 0.00007 0.00000 1.93365 A25 1.89920 0.00000 -0.00002 0.00004 0.00002 1.89922 A26 1.85745 0.00000 -0.00009 0.00002 -0.00007 1.85737 A27 1.87480 0.00001 0.00010 0.00014 0.00024 1.87504 A28 1.91401 -0.00010 0.00011 -0.00035 -0.00024 1.91377 A29 1.76570 -0.00010 0.00016 -0.00080 -0.00065 1.76505 A30 1.90334 0.00011 0.00025 0.00023 0.00047 1.90381 A31 1.74373 0.00012 0.00066 -0.00007 0.00059 1.74432 D1 -1.15243 -0.00001 0.00010 0.00102 0.00112 -1.15131 D2 0.97444 0.00002 0.00026 0.00151 0.00178 0.97622 D3 3.09480 0.00002 0.00056 0.00095 0.00150 3.09631 D4 3.04741 -0.00002 0.00006 0.00090 0.00095 3.04836 D5 -1.10891 0.00001 0.00022 0.00139 0.00161 -1.10730 D6 1.01145 0.00001 0.00051 0.00082 0.00134 1.01279 D7 0.94968 -0.00001 0.00015 0.00095 0.00110 0.95078 D8 3.07655 0.00002 0.00032 0.00143 0.00176 3.07830 D9 -1.08627 0.00001 0.00061 0.00087 0.00148 -1.08479 D10 0.93366 0.00000 0.00102 -0.00116 -0.00014 0.93351 D11 -1.19514 -0.00004 0.00095 -0.00167 -0.00072 -1.19585 D12 2.85398 -0.00002 0.00058 -0.00139 -0.00081 2.85317 D13 3.06884 0.00002 0.00115 -0.00088 0.00027 3.06911 D14 0.94005 -0.00002 0.00109 -0.00139 -0.00031 0.93974 D15 -1.29402 0.00001 0.00071 -0.00111 -0.00040 -1.29442 D16 -1.11238 0.00003 0.00094 -0.00040 0.00054 -1.11184 D17 3.04201 -0.00001 0.00088 -0.00091 -0.00003 3.04198 D18 0.80794 0.00002 0.00051 -0.00063 -0.00013 0.80781 D19 2.75520 -0.00001 0.00006 0.00056 0.00062 2.75583 D20 0.69521 0.00002 0.00030 0.00068 0.00098 0.69619 D21 -1.41885 0.00002 0.00030 0.00016 0.00046 -1.41839 D22 -0.31688 0.00000 0.00354 0.00149 0.00503 -0.31185 D23 3.09043 -0.00002 0.00195 0.00017 0.00212 3.09255 D24 -2.42255 -0.00001 0.00365 0.00132 0.00497 -2.41759 D25 0.98475 -0.00002 0.00206 0.00000 0.00206 0.98682 D26 1.92623 0.00003 0.00416 0.00142 0.00558 1.93181 D27 -0.94965 0.00002 0.00258 0.00010 0.00268 -0.94697 D28 1.14108 0.00006 -0.00002 0.00073 0.00071 1.14178 D29 -3.13763 -0.00001 -0.00052 0.00041 -0.00012 -3.13775 D30 -1.09355 -0.00005 -0.00086 0.00064 -0.00022 -1.09376 D31 -0.68669 0.00000 -0.00032 -0.00014 -0.00046 -0.68715 D32 -2.81548 0.00001 -0.00035 -0.00002 -0.00036 -2.81585 D33 1.37784 0.00000 -0.00053 -0.00010 -0.00063 1.37722 D34 2.72124 -0.00001 -0.00190 -0.00147 -0.00337 2.71787 D35 0.59245 -0.00001 -0.00193 -0.00135 -0.00328 0.58917 D36 -1.49741 -0.00001 -0.00211 -0.00143 -0.00354 -1.50095 D37 -1.90154 0.00002 0.00187 -0.00065 0.00122 -1.90032 D38 -1.65715 0.00002 0.00061 0.00069 0.00130 -1.65585 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008082 0.001800 NO RMS Displacement 0.001915 0.001200 NO Predicted change in Energy=-8.800732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.119013 2.693998 -0.640447 2 6 0 -0.778469 2.282903 -0.181666 3 1 0 -0.812608 2.613526 0.856790 4 1 0 -1.650694 2.675498 -0.700480 5 6 0 -0.753523 0.766585 -0.249659 6 1 0 -0.814713 0.430405 -1.287835 7 6 0 0.517201 0.203596 0.400120 8 1 0 0.592161 0.615816 1.414477 9 6 0 1.739232 0.525939 -0.382607 10 1 0 1.633537 0.830648 -1.416387 11 6 0 3.073520 0.120782 0.117257 12 1 0 3.150453 0.250206 1.198875 13 1 0 3.872566 0.685736 -0.362043 14 1 0 3.257543 -0.942026 -0.081685 15 8 0 -1.934812 0.347770 0.429138 16 8 0 -2.290636 -0.965971 0.005846 17 1 0 -3.077780 -0.785701 -0.517441 18 8 0 0.423454 -1.190982 0.699785 19 8 0 0.320556 -1.922876 -0.517616 20 1 0 -0.641064 -2.006343 -0.581542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088556 0.000000 3 H 1.765252 1.090352 0.000000 4 H 1.770821 1.088152 1.769553 0.000000 5 C 2.151501 1.518047 2.153813 2.156874 0.000000 6 H 2.532748 2.157933 3.060301 2.466636 1.092965 7 C 2.728267 2.518086 2.790108 3.467187 1.534245 8 H 2.960646 2.684302 2.505042 3.707523 2.145447 9 C 2.718836 3.076706 3.522217 4.026567 2.507870 10 H 2.523477 3.074305 3.785447 3.834340 2.657708 11 C 3.990572 4.427408 4.675753 5.432629 3.898454 12 H 4.306374 4.634024 4.626895 5.704437 4.195941 13 H 4.266121 4.920936 5.210834 5.880484 4.628160 14 H 4.835624 5.167161 5.485327 6.128635 4.363051 15 O 3.296512 2.335583 2.564347 2.602897 1.425347 16 O 4.429388 3.588452 3.965030 3.764135 2.330182 17 H 4.726830 3.849144 4.309786 3.748329 2.807752 18 O 4.120920 3.780139 4.003346 4.605703 2.473618 19 O 4.622904 4.359965 4.873602 5.006427 2.908376 20 H 4.761764 4.310037 4.841633 4.790943 2.794982 6 7 8 9 10 6 H 0.000000 7 C 2.162089 0.000000 8 H 3.052239 1.097481 0.000000 9 C 2.711309 1.486582 2.133860 0.000000 10 H 2.484078 2.222408 3.023972 1.082922 0.000000 11 C 4.145902 2.573254 2.843409 1.481330 2.220254 12 H 4.683881 2.752126 2.593263 2.137442 3.078562 13 H 4.784649 3.474453 3.731215 2.139409 2.479091 14 H 4.463365 3.008996 3.430690 2.133247 2.749764 15 O 2.051694 2.456419 2.725497 3.766865 4.046263 16 O 2.408698 3.067130 3.577263 4.314688 4.544196 17 H 2.682143 3.839858 4.377787 4.994215 5.061343 18 O 2.848260 1.429488 1.950325 2.418814 3.166934 19 O 2.723968 2.324390 3.201829 2.833296 3.180190 20 H 2.542979 2.681243 3.518615 3.481068 3.730857 11 12 13 14 15 11 C 0.000000 12 H 1.092047 0.000000 13 H 1.089668 1.774148 0.000000 14 H 1.096815 1.752918 1.762516 0.000000 15 O 5.023164 5.144116 5.870760 5.374482 0.000000 16 O 5.474268 5.701566 6.391286 5.548921 1.425378 17 H 6.250043 6.542914 7.106094 6.352215 1.867390 18 O 3.013787 3.124522 4.067668 2.950379 2.828856 19 O 3.486892 3.959412 4.409743 3.126979 3.337493 20 H 4.337178 4.757888 5.260068 4.072071 2.870036 16 17 18 19 20 16 O 0.000000 17 H 0.962249 0.000000 18 O 2.810421 3.728878 0.000000 19 O 2.829842 3.583553 1.424191 0.000000 20 H 2.036784 2.726107 1.854672 0.967350 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 -0.022070 2.703356 0.587787 2 6 0 0.861669 2.251234 0.141083 3 1 0 0.908028 2.554666 -0.905171 4 1 0 1.745957 2.627200 0.651728 5 6 0 0.785912 0.738751 0.246545 6 1 0 0.834642 0.426571 1.292844 7 6 0 -0.502207 0.202609 -0.391586 8 1 0 -0.562182 0.591813 -1.415982 9 6 0 -1.713649 0.584944 0.380525 10 1 0 -1.598984 0.911502 1.406649 11 6 0 -3.060183 0.212342 -0.111770 12 1 0 -3.131519 0.317392 -1.196409 13 1 0 -3.840415 0.815408 0.351830 14 1 0 -3.279898 -0.838458 0.113062 15 8 0 1.953289 0.263969 -0.419358 16 8 0 2.264467 -1.050027 0.037024 17 1 0 3.056610 -0.883246 0.557230 18 8 0 -0.454847 -1.201328 -0.656449 19 8 0 -0.377878 -1.905826 0.578896 20 1 0 0.580336 -2.019781 0.646754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969990 1.2710380 0.8881916 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 510.3425276089 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 = 510.3308667382 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000028 0.000625 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835932424 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000014049 -0.000000489 -0.000010873 2 6 0.000013887 0.000020530 0.000001786 3 1 0.000000911 0.000000456 0.000007633 4 1 -0.000012914 -0.000002526 -0.000004136 5 6 0.000002164 -0.000061437 0.000039292 6 1 -0.000007574 0.000010617 -0.000020737 7 6 0.000027648 0.000146566 -0.000063555 8 1 0.000001989 -0.000031698 0.000005782 9 6 -0.000029468 -0.000021024 0.000025335 10 1 0.000000109 0.000010228 -0.000005005 11 6 -0.000008640 0.000002656 -0.000006603 12 1 0.000000630 0.000002272 0.000011367 13 1 0.000006716 0.000004300 -0.000009635 14 1 0.000002477 -0.000009996 0.000002003 15 8 0.000004646 0.000017337 -0.000005932 16 8 0.000025307 -0.000016518 0.000009330 17 1 -0.000032006 0.000002929 -0.000018441 18 8 -0.000010622 -0.000129185 -0.000005668 19 8 0.000030359 0.000057463 0.000041487 20 1 -0.000029669 -0.000002482 0.000006570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146566 RMS 0.000032527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082468 RMS 0.000016567 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 DE= -8.28D-07 DEPred=-8.80D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.28D-02 DXMaxT set to 3.47D-01 ITU= 0 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00093 0.00357 0.00445 0.00767 0.00863 Eigenvalues --- 0.00939 0.01814 0.01915 0.03511 0.04449 Eigenvalues --- 0.04692 0.05103 0.05614 0.05682 0.06026 Eigenvalues --- 0.07125 0.07324 0.07844 0.08413 0.15495 Eigenvalues --- 0.15620 0.15980 0.16002 0.16005 0.16028 Eigenvalues --- 0.16123 0.16637 0.17291 0.17714 0.19681 Eigenvalues --- 0.20311 0.21796 0.22955 0.27707 0.29708 Eigenvalues --- 0.30481 0.32674 0.33332 0.33577 0.33904 Eigenvalues --- 0.33949 0.34067 0.34121 0.34285 0.34427 Eigenvalues --- 0.34600 0.34995 0.36476 0.37126 0.38348 Eigenvalues --- 0.40736 0.50253 0.52272 0.56718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.43091880D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96267 0.08124 -0.05678 0.00222 0.01066 Iteration 1 RMS(Cart)= 0.00071926 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00002 -0.00001 0.00003 0.00002 2.05709 R2 2.06047 0.00001 -0.00001 0.00001 0.00000 2.06047 R3 2.05631 0.00001 -0.00001 0.00003 0.00002 2.05633 R4 2.86869 0.00002 0.00003 0.00007 0.00010 2.86879 R5 2.06540 0.00002 -0.00001 0.00003 0.00002 2.06542 R6 2.89930 -0.00002 -0.00002 -0.00010 -0.00012 2.89918 R7 2.69352 -0.00001 -0.00001 -0.00002 -0.00003 2.69348 R8 2.07394 -0.00001 -0.00001 -0.00001 -0.00002 2.07392 R9 2.80923 -0.00004 0.00000 -0.00012 -0.00013 2.80910 R10 2.70134 0.00008 0.00003 0.00027 0.00030 2.70164 R11 2.04643 0.00001 -0.00001 0.00001 0.00000 2.04643 R12 2.79931 0.00000 0.00001 -0.00001 0.00001 2.79931 R13 2.06367 0.00001 -0.00002 0.00003 0.00002 2.06369 R14 2.05917 0.00001 -0.00001 0.00002 0.00002 2.05919 R15 2.07268 0.00001 -0.00001 0.00002 0.00001 2.07269 R16 2.69357 0.00002 0.00001 0.00011 0.00012 2.69369 R17 1.81839 0.00004 -0.00003 0.00005 0.00002 1.81840 R18 2.69133 -0.00007 -0.00004 -0.00012 -0.00015 2.69118 R19 1.82803 0.00003 -0.00004 0.00004 0.00000 1.82803 A1 1.88883 0.00001 -0.00001 0.00005 0.00004 1.88887 A2 1.90040 0.00001 -0.00001 0.00003 0.00002 1.90042 A3 1.92282 -0.00001 0.00002 -0.00003 -0.00001 1.92281 A4 1.89610 0.00000 0.00000 0.00003 0.00004 1.89613 A5 1.92416 0.00000 -0.00001 0.00002 0.00001 1.92417 A6 1.93071 -0.00001 -0.00001 -0.00009 -0.00009 1.93062 A7 1.92715 -0.00001 -0.00002 -0.00016 -0.00018 1.92697 A8 1.94032 -0.00002 0.00000 -0.00004 -0.00004 1.94028 A9 1.83232 0.00001 0.00002 0.00002 0.00004 1.83235 A10 1.91324 0.00001 0.00000 0.00011 0.00011 1.91334 A11 1.89187 -0.00001 -0.00003 -0.00003 -0.00006 1.89180 A12 1.95725 0.00001 0.00002 0.00011 0.00013 1.95738 A13 1.88618 0.00002 0.00000 0.00014 0.00013 1.88631 A14 1.95874 -0.00001 0.00005 0.00005 0.00010 1.95884 A15 1.97409 -0.00001 -0.00001 -0.00005 -0.00006 1.97404 A16 1.92736 0.00000 -0.00001 0.00010 0.00009 1.92745 A17 1.74890 -0.00001 -0.00001 -0.00022 -0.00024 1.74866 A18 1.95608 0.00001 -0.00003 -0.00003 -0.00006 1.95603 A19 2.07535 0.00000 -0.00006 0.00005 -0.00001 2.07534 A20 2.09840 0.00001 0.00005 0.00003 0.00009 2.09848 A21 2.07945 0.00000 -0.00002 0.00003 0.00001 2.07946 A22 1.94471 0.00000 0.00001 -0.00002 -0.00002 1.94469 A23 1.95010 0.00000 0.00002 -0.00004 -0.00002 1.95007 A24 1.93365 0.00001 -0.00001 0.00004 0.00003 1.93369 A25 1.89922 0.00000 -0.00001 0.00002 0.00001 1.89923 A26 1.85737 0.00000 0.00002 -0.00002 0.00000 1.85737 A27 1.87504 0.00000 -0.00003 0.00003 0.00000 1.87504 A28 1.91377 0.00000 0.00003 -0.00007 -0.00003 1.91373 A29 1.76505 0.00001 0.00005 -0.00006 -0.00001 1.76504 A30 1.90381 -0.00005 0.00002 -0.00018 -0.00016 1.90366 A31 1.74432 -0.00001 0.00006 -0.00004 0.00002 1.74434 D1 -1.15131 0.00000 0.00006 0.00047 0.00054 -1.15077 D2 0.97622 0.00000 0.00006 0.00047 0.00052 0.97674 D3 3.09631 0.00001 0.00010 0.00058 0.00068 3.09699 D4 3.04836 0.00000 0.00006 0.00042 0.00049 3.04885 D5 -1.10730 0.00000 0.00005 0.00042 0.00047 -1.10683 D6 1.01279 0.00001 0.00010 0.00053 0.00063 1.01342 D7 0.95078 0.00000 0.00007 0.00043 0.00050 0.95127 D8 3.07830 0.00000 0.00006 0.00042 0.00048 3.07878 D9 -1.08479 0.00001 0.00010 0.00054 0.00064 -1.08416 D10 0.93351 0.00002 0.00033 0.00074 0.00107 0.93458 D11 -1.19585 0.00001 0.00031 0.00049 0.00079 -1.19506 D12 2.85317 0.00001 0.00031 0.00053 0.00084 2.85400 D13 3.06911 0.00000 0.00031 0.00058 0.00089 3.07000 D14 0.93974 -0.00001 0.00029 0.00032 0.00061 0.94036 D15 -1.29442 -0.00001 0.00029 0.00036 0.00065 -1.29377 D16 -1.11184 0.00001 0.00028 0.00068 0.00096 -1.11088 D17 3.04198 0.00000 0.00026 0.00043 0.00069 3.04267 D18 0.80781 0.00000 0.00026 0.00047 0.00073 0.80854 D19 2.75583 0.00000 0.00005 -0.00013 -0.00008 2.75574 D20 0.69619 0.00001 0.00007 0.00006 0.00014 0.69633 D21 -1.41839 -0.00001 0.00008 -0.00012 -0.00004 -1.41843 D22 -0.31185 0.00001 -0.00089 0.00080 -0.00009 -0.31193 D23 3.09255 0.00001 -0.00078 0.00033 -0.00045 3.09210 D24 -2.41759 -0.00001 -0.00091 0.00052 -0.00039 -2.41798 D25 0.98682 -0.00001 -0.00081 0.00005 -0.00076 0.98606 D26 1.93181 0.00000 -0.00088 0.00075 -0.00013 1.93169 D27 -0.94697 0.00000 -0.00077 0.00027 -0.00049 -0.94746 D28 1.14178 -0.00002 -0.00016 -0.00058 -0.00074 1.14105 D29 -3.13775 0.00000 -0.00018 -0.00056 -0.00074 -3.13849 D30 -1.09376 -0.00001 -0.00021 -0.00057 -0.00078 -1.09454 D31 -0.68715 0.00000 0.00024 -0.00031 -0.00007 -0.68722 D32 -2.81585 0.00000 0.00023 -0.00029 -0.00006 -2.81590 D33 1.37722 0.00000 0.00026 -0.00032 -0.00006 1.37716 D34 2.71787 0.00000 0.00035 -0.00079 -0.00044 2.71743 D35 0.58917 0.00000 0.00035 -0.00077 -0.00042 0.58875 D36 -1.50095 0.00000 0.00037 -0.00080 -0.00043 -1.50138 D37 -1.90032 0.00000 -0.00007 -0.00035 -0.00043 -1.90074 D38 -1.65585 -0.00001 -0.00001 -0.00020 -0.00021 -1.65606 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002318 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-7.211961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.119168 2.693472 -0.641574 2 6 0 -0.778060 2.282698 -0.181987 3 1 0 -0.811381 2.613611 0.856405 4 1 0 -1.650612 2.675255 -0.700297 5 6 0 -0.753494 0.766304 -0.249602 6 1 0 -0.815015 0.430060 -1.287749 7 6 0 0.517222 0.203253 0.399988 8 1 0 0.592058 0.614791 1.414618 9 6 0 1.739272 0.525970 -0.382426 10 1 0 1.633682 0.830981 -1.416130 11 6 0 3.073632 0.121287 0.117637 12 1 0 3.150365 0.250803 1.199267 13 1 0 3.872539 0.686511 -0.361596 14 1 0 3.258074 -0.941469 -0.081217 15 8 0 -1.934798 0.347907 0.429392 16 8 0 -2.290985 -0.965872 0.006309 17 1 0 -3.078376 -0.785530 -0.516599 18 8 0 0.423578 -1.191618 0.699065 19 8 0 0.319862 -1.922680 -0.518670 20 1 0 -0.641794 -2.006225 -0.581954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088565 0.000000 3 H 1.765288 1.090354 0.000000 4 H 1.770847 1.088160 1.769584 0.000000 5 C 2.151548 1.518099 2.153867 2.156859 0.000000 6 H 2.532444 2.157856 3.060279 2.466622 1.092975 7 C 2.728459 2.518043 2.789861 3.467120 1.534181 8 H 2.961835 2.684824 2.505299 3.707822 2.145482 9 C 2.718448 3.076236 3.521190 4.026386 2.507845 10 H 2.522412 3.073612 3.784246 3.834104 2.657740 11 C 3.990163 4.426850 4.674483 5.432334 3.898437 12 H 4.306215 4.633464 4.625565 5.704007 4.195841 13 H 4.265451 4.920177 5.209256 5.880052 4.628076 14 H 4.835239 5.166797 5.484359 6.128552 4.363201 15 O 3.296577 2.335646 2.564725 2.602597 1.425330 16 O 4.429378 3.588537 3.965423 3.763931 2.330193 17 H 4.726876 3.849343 4.310285 3.748238 2.807944 18 O 4.121153 3.780351 4.003704 4.605778 2.473647 19 O 4.622147 4.359357 4.873241 5.005673 2.907770 20 H 4.761278 4.309687 4.841541 4.790405 2.794611 6 7 8 9 10 6 H 0.000000 7 C 2.162117 0.000000 8 H 3.052338 1.097469 0.000000 9 C 2.711677 1.486514 2.133859 0.000000 10 H 2.484620 2.222344 3.024046 1.082925 0.000000 11 C 4.146327 2.573262 2.843223 1.481333 2.220262 12 H 4.684188 2.752191 2.593029 2.137440 3.078512 13 H 4.785048 3.474435 3.731171 2.139400 2.478990 14 H 4.463952 3.009023 3.430323 2.133276 2.749950 15 O 2.051643 2.456458 2.725233 3.766901 4.046401 16 O 2.408672 3.067223 3.576837 4.315053 4.544780 17 H 2.682375 3.840071 4.377508 4.994774 5.062189 18 O 2.848049 1.429644 1.950260 2.418839 3.166909 19 O 2.723015 2.324322 3.201633 2.833580 3.180284 20 H 2.542368 2.681291 3.518297 3.481566 3.731405 11 12 13 14 15 11 C 0.000000 12 H 1.092056 0.000000 13 H 1.089676 1.774167 0.000000 14 H 1.096819 1.752927 1.762526 0.000000 15 O 5.023238 5.144028 5.870730 5.374861 0.000000 16 O 5.474799 5.701906 6.391772 5.549803 1.425441 17 H 6.250742 6.543347 7.106767 6.353304 1.867445 18 O 3.014061 3.125083 4.067886 2.950556 2.829275 19 O 3.487970 3.960692 4.410676 3.128455 3.337346 20 H 4.338217 4.758928 5.261044 4.073502 2.869951 16 17 18 19 20 16 O 0.000000 17 H 0.962258 0.000000 18 O 2.810645 3.729133 0.000000 19 O 2.829772 3.583453 1.424110 0.000000 20 H 2.036718 2.726041 1.854620 0.967351 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 -0.023303 2.702838 0.589094 2 6 0 0.860364 2.251399 0.141533 3 1 0 0.905801 2.555267 -0.904637 4 1 0 1.744837 2.627589 0.651711 5 6 0 0.785553 0.738780 0.246475 6 1 0 0.834729 0.426443 1.292717 7 6 0 -0.502358 0.202158 -0.391517 8 1 0 -0.562378 0.590746 -1.416132 9 6 0 -1.713951 0.584330 0.380307 10 1 0 -1.599504 0.911136 1.406380 11 6 0 -3.060401 0.211739 -0.112233 12 1 0 -3.131574 0.316952 -1.196876 13 1 0 -3.840712 0.814732 0.351351 14 1 0 -3.280138 -0.839100 0.112408 15 8 0 1.953137 0.264913 -0.419682 16 8 0 2.265170 -1.049065 0.036367 17 1 0 3.057501 -0.881981 0.556209 18 8 0 -0.454585 -1.202010 -0.655921 19 8 0 -0.376507 -1.905785 0.579674 20 1 0 0.581785 -2.019482 0.646880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970210 1.2709450 0.8881688 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 510.3373940404 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 = 510.3257332859 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000024 -0.000205 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835932517 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000004862 -0.000002385 -0.000003683 2 6 0.000005442 0.000001506 0.000007736 3 1 0.000000258 0.000005092 0.000004503 4 1 -0.000007226 -0.000000264 -0.000000248 5 6 -0.000006823 -0.000011058 0.000000799 6 1 0.000007236 0.000003486 -0.000010353 7 6 0.000013448 0.000056684 0.000001268 8 1 0.000001635 -0.000002463 0.000002231 9 6 -0.000014191 -0.000007239 0.000003439 10 1 0.000002516 0.000003855 -0.000004184 11 6 -0.000009312 0.000001665 -0.000005977 12 1 0.000001809 0.000001401 0.000007406 13 1 0.000003100 0.000000684 -0.000005335 14 1 0.000001080 -0.000007248 0.000002341 15 8 0.000001727 -0.000016249 -0.000002700 16 8 0.000026962 0.000010263 0.000018326 17 1 -0.000022164 0.000006046 -0.000013003 18 8 -0.000013629 -0.000048238 -0.000014655 19 8 0.000031845 0.000006538 0.000010914 20 1 -0.000028574 -0.000002077 0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056684 RMS 0.000013806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043417 RMS 0.000007710 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 DE= -9.33D-08 DEPred=-7.21D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.58D-03 DXMaxT set to 3.47D-01 ITU= 0 0 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00096 0.00323 0.00498 0.00772 0.00800 Eigenvalues --- 0.00967 0.01829 0.01921 0.03464 0.04341 Eigenvalues --- 0.04601 0.05083 0.05608 0.05673 0.06377 Eigenvalues --- 0.07125 0.07324 0.07895 0.08527 0.15508 Eigenvalues --- 0.15634 0.15948 0.16005 0.16011 0.16051 Eigenvalues --- 0.16082 0.16751 0.17379 0.17761 0.19650 Eigenvalues --- 0.20392 0.21990 0.23607 0.27649 0.29294 Eigenvalues --- 0.30172 0.31953 0.33329 0.33588 0.33782 Eigenvalues --- 0.33952 0.34054 0.34123 0.34228 0.34324 Eigenvalues --- 0.34485 0.34880 0.36018 0.36593 0.37960 Eigenvalues --- 0.41980 0.49994 0.52393 0.55579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.61131710D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20018 -0.12787 -0.12205 0.03855 0.01118 Iteration 1 RMS(Cart)= 0.00038710 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 0.00000 0.00001 0.00000 0.00001 2.05710 R2 2.06047 0.00000 0.00001 0.00000 0.00001 2.06048 R3 2.05633 0.00001 0.00001 0.00001 0.00002 2.05634 R4 2.86879 0.00000 0.00001 0.00003 0.00004 2.86883 R5 2.06542 0.00001 0.00001 0.00002 0.00002 2.06545 R6 2.89918 -0.00001 -0.00007 0.00001 -0.00006 2.89912 R7 2.69348 0.00000 -0.00001 -0.00002 -0.00002 2.69346 R8 2.07392 0.00000 -0.00001 0.00000 -0.00001 2.07391 R9 2.80910 -0.00001 -0.00006 -0.00002 -0.00008 2.80903 R10 2.70164 0.00004 0.00013 0.00008 0.00021 2.70184 R11 2.04643 0.00000 0.00001 0.00000 0.00001 2.04644 R12 2.79931 0.00000 -0.00001 0.00000 0.00000 2.79931 R13 2.06369 0.00001 0.00001 0.00001 0.00002 2.06371 R14 2.05919 0.00001 0.00001 0.00000 0.00001 2.05920 R15 2.07269 0.00001 0.00001 0.00001 0.00001 2.07270 R16 2.69369 -0.00002 0.00004 -0.00007 -0.00002 2.69367 R17 1.81840 0.00003 0.00002 0.00002 0.00004 1.81844 R18 2.69118 -0.00001 -0.00002 -0.00006 -0.00008 2.69110 R19 1.82803 0.00003 0.00002 0.00002 0.00004 1.82807 A1 1.88887 0.00000 0.00002 0.00001 0.00003 1.88890 A2 1.90042 0.00000 0.00002 0.00000 0.00002 1.90043 A3 1.92281 -0.00001 -0.00002 -0.00002 -0.00005 1.92276 A4 1.89613 0.00000 0.00002 -0.00001 0.00000 1.89613 A5 1.92417 0.00001 0.00001 0.00005 0.00007 1.92423 A6 1.93062 -0.00001 -0.00004 -0.00002 -0.00006 1.93056 A7 1.92697 0.00000 -0.00004 -0.00003 -0.00007 1.92690 A8 1.94028 0.00000 -0.00001 0.00000 -0.00001 1.94027 A9 1.83235 0.00000 -0.00002 0.00004 0.00002 1.83237 A10 1.91334 0.00000 0.00005 -0.00003 0.00002 1.91336 A11 1.89180 0.00000 0.00003 0.00002 0.00005 1.89186 A12 1.95738 -0.00001 0.00000 0.00000 0.00000 1.95738 A13 1.88631 0.00000 0.00004 0.00004 0.00008 1.88639 A14 1.95884 0.00000 0.00001 0.00002 0.00003 1.95887 A15 1.97404 -0.00001 -0.00003 -0.00005 -0.00008 1.97396 A16 1.92745 0.00000 0.00005 0.00003 0.00008 1.92753 A17 1.74866 0.00000 -0.00004 0.00001 -0.00003 1.74863 A18 1.95603 0.00000 -0.00003 -0.00005 -0.00008 1.95595 A19 2.07534 0.00000 -0.00002 0.00002 0.00000 2.07534 A20 2.09848 0.00000 0.00003 -0.00001 0.00002 2.09850 A21 2.07946 0.00000 -0.00002 0.00000 -0.00002 2.07944 A22 1.94469 0.00000 0.00000 0.00000 0.00000 1.94469 A23 1.95007 0.00000 -0.00003 0.00002 -0.00001 1.95006 A24 1.93369 0.00000 0.00002 0.00001 0.00003 1.93371 A25 1.89923 0.00000 0.00000 0.00000 0.00000 1.89923 A26 1.85737 0.00000 0.00002 -0.00003 -0.00001 1.85736 A27 1.87504 0.00000 -0.00001 0.00000 -0.00001 1.87504 A28 1.91373 0.00000 -0.00004 0.00004 0.00000 1.91373 A29 1.76504 0.00000 -0.00007 0.00006 -0.00001 1.76503 A30 1.90366 0.00001 -0.00002 0.00004 0.00002 1.90368 A31 1.74434 -0.00001 -0.00003 0.00003 0.00000 1.74434 D1 -1.15077 0.00000 0.00021 0.00029 0.00050 -1.15027 D2 0.97674 0.00000 0.00023 0.00023 0.00046 0.97720 D3 3.09699 0.00000 0.00021 0.00026 0.00046 3.09745 D4 3.04885 0.00000 0.00019 0.00026 0.00046 3.04930 D5 -1.10683 0.00000 0.00021 0.00020 0.00042 -1.10641 D6 1.01342 0.00000 0.00019 0.00023 0.00042 1.01384 D7 0.95127 0.00000 0.00019 0.00026 0.00045 0.95173 D8 3.07878 0.00000 0.00021 0.00020 0.00041 3.07919 D9 -1.08416 0.00000 0.00018 0.00023 0.00041 -1.08374 D10 0.93458 0.00000 0.00011 0.00002 0.00013 0.93471 D11 -1.19506 0.00000 0.00002 -0.00006 -0.00004 -1.19510 D12 2.85400 0.00000 0.00007 0.00003 0.00010 2.85410 D13 3.07000 0.00000 0.00008 -0.00004 0.00004 3.07004 D14 0.94036 -0.00001 -0.00001 -0.00012 -0.00013 0.94023 D15 -1.29377 0.00000 0.00005 -0.00003 0.00001 -1.29376 D16 -1.11088 0.00000 0.00014 -0.00003 0.00012 -1.11076 D17 3.04267 0.00000 0.00005 -0.00011 -0.00005 3.04261 D18 0.80854 0.00000 0.00011 -0.00002 0.00009 0.80863 D19 2.75574 0.00000 0.00001 0.00000 0.00001 2.75576 D20 0.69633 0.00000 0.00006 0.00001 0.00006 0.69639 D21 -1.41843 0.00000 -0.00002 0.00003 0.00001 -1.41842 D22 -0.31193 0.00000 -0.00062 0.00013 -0.00049 -0.31242 D23 3.09210 0.00000 -0.00059 0.00010 -0.00049 3.09161 D24 -2.41798 0.00000 -0.00071 0.00004 -0.00066 -2.41864 D25 0.98606 0.00000 -0.00068 0.00001 -0.00066 0.98540 D26 1.93169 -0.00001 -0.00068 0.00004 -0.00063 1.93106 D27 -0.94746 0.00000 -0.00064 0.00001 -0.00063 -0.94809 D28 1.14105 0.00000 -0.00013 0.00014 0.00002 1.14106 D29 -3.13849 0.00000 -0.00011 0.00017 0.00006 -3.13843 D30 -1.09454 0.00000 -0.00009 0.00019 0.00010 -1.09444 D31 -0.68722 0.00000 0.00010 -0.00039 -0.00029 -0.68751 D32 -2.81590 0.00000 0.00011 -0.00039 -0.00029 -2.81619 D33 1.37716 0.00000 0.00013 -0.00042 -0.00029 1.37687 D34 2.71743 0.00000 0.00013 -0.00042 -0.00029 2.71714 D35 0.58875 0.00000 0.00014 -0.00043 -0.00029 0.58846 D36 -1.50138 0.00000 0.00016 -0.00045 -0.00029 -1.50167 D37 -1.90074 0.00000 -0.00013 -0.00007 -0.00020 -1.90095 D38 -1.65606 0.00000 -0.00006 -0.00009 -0.00015 -1.65621 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.734710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.119088 2.693424 -0.641913 2 6 0 -0.777948 2.282707 -0.181888 3 1 0 -0.810787 2.613638 0.856519 4 1 0 -1.650741 2.675267 -0.699806 5 6 0 -0.753474 0.766293 -0.249592 6 1 0 -0.815015 0.430184 -1.287795 7 6 0 0.517209 0.203157 0.399910 8 1 0 0.592100 0.614489 1.414615 9 6 0 1.739235 0.525775 -0.382507 10 1 0 1.633677 0.830368 -1.416344 11 6 0 3.073632 0.121529 0.117803 12 1 0 3.150366 0.251756 1.199358 13 1 0 3.872484 0.686522 -0.361810 14 1 0 3.258191 -0.941345 -0.080356 15 8 0 -1.934762 0.347907 0.429407 16 8 0 -2.291006 -0.965824 0.006265 17 1 0 -3.078529 -0.785432 -0.516463 18 8 0 0.423447 -1.191862 0.698781 19 8 0 0.319722 -1.922724 -0.519025 20 1 0 -0.641952 -2.006320 -0.582281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088570 0.000000 3 H 1.765313 1.090359 0.000000 4 H 1.770868 1.088169 1.769596 0.000000 5 C 2.151537 1.518122 2.153938 2.156841 0.000000 6 H 2.532186 2.157833 3.060322 2.466691 1.092988 7 C 2.728612 2.518024 2.789710 3.467089 1.534148 8 H 2.962266 2.684921 2.505227 3.707819 2.145507 9 C 2.718615 3.076242 3.520932 4.026528 2.507810 10 H 2.522836 3.073939 3.784357 3.834642 2.657800 11 C 3.990131 4.426643 4.673866 5.432289 3.898389 12 H 4.305888 4.632952 4.624582 5.703583 4.195732 13 H 4.265454 4.920030 5.208755 5.880082 4.628006 14 H 4.835376 5.166743 5.483814 6.128720 4.363270 15 O 3.296586 2.335670 2.565011 2.602383 1.425318 16 O 4.429309 3.588551 3.965669 3.763777 2.330171 17 H 4.726830 3.849427 4.310616 3.748150 2.808016 18 O 4.121352 3.780417 4.003754 4.605756 2.473646 19 O 4.622140 4.359380 4.873270 5.005690 2.907775 20 H 4.761337 4.309821 4.841762 4.790482 2.794727 6 7 8 9 10 6 H 0.000000 7 C 2.162108 0.000000 8 H 3.052370 1.097464 0.000000 9 C 2.711619 1.486475 2.133878 0.000000 10 H 2.484504 2.222312 3.024205 1.082930 0.000000 11 C 4.146390 2.573237 2.843016 1.481331 2.220254 12 H 4.684230 2.752271 2.592805 2.137445 3.078479 13 H 4.784956 3.474440 3.731193 2.139398 2.478909 14 H 4.464304 3.008908 3.429811 2.133299 2.750068 15 O 2.051679 2.456417 2.725203 3.766842 4.046396 16 O 2.408730 3.067172 3.576749 4.314957 4.544585 17 H 2.682568 3.840101 4.377482 4.994803 5.062161 18 O 2.848036 1.429753 1.950324 2.418834 3.166674 19 O 2.723016 2.324396 3.201657 2.833515 3.179807 20 H 2.542489 2.681444 3.518397 3.481590 3.731078 11 12 13 14 15 11 C 0.000000 12 H 1.092067 0.000000 13 H 1.089684 1.774183 0.000000 14 H 1.096827 1.752936 1.762533 0.000000 15 O 5.023182 5.143986 5.870673 5.374829 0.000000 16 O 5.474862 5.702148 6.391740 5.549927 1.425429 17 H 6.250916 6.543617 7.106838 6.353622 1.867439 18 O 3.014301 3.125811 4.068051 2.950523 2.829240 19 O 3.488344 3.961534 4.410783 3.128919 3.337363 20 H 4.338597 4.759708 5.261192 4.073969 2.870062 16 17 18 19 20 16 O 0.000000 17 H 0.962278 0.000000 18 O 2.810503 3.729053 0.000000 19 O 2.829750 3.583511 1.424068 0.000000 20 H 2.036761 2.726134 1.854599 0.967372 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 -0.023475 2.702753 0.589681 2 6 0 0.860037 2.251495 0.141622 3 1 0 0.904957 2.555519 -0.904530 4 1 0 1.744723 2.627690 0.651444 5 6 0 0.785451 0.738837 0.246485 6 1 0 0.834689 0.426523 1.292744 7 6 0 -0.502388 0.202090 -0.391467 8 1 0 -0.562512 0.590581 -1.416108 9 6 0 -1.713986 0.583968 0.380417 10 1 0 -1.599605 0.910255 1.406668 11 6 0 -3.060431 0.211746 -0.112411 12 1 0 -3.131599 0.317787 -1.196985 13 1 0 -3.840744 0.814395 0.351633 14 1 0 -3.280193 -0.839269 0.111420 15 8 0 1.953056 0.265158 -0.419741 16 8 0 2.265267 -1.048796 0.036216 17 1 0 3.057722 -0.881658 0.555888 18 8 0 -0.454380 -1.202192 -0.655818 19 8 0 -0.376214 -1.905898 0.579762 20 1 0 0.582106 -2.019569 0.646921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969278 1.2709639 0.8881701 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 510.3362347667 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 = 510.3245741597 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-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-15-p266.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000005 -0.000051 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835932539 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.000002002 -0.000000910 -0.000000543 2 6 0.000001278 -0.000006041 0.000003320 3 1 0.000000426 0.000001445 0.000000938 4 1 -0.000001127 0.000001329 0.000001113 5 6 -0.000007935 0.000009951 -0.000003300 6 1 0.000003739 0.000000099 -0.000001037 7 6 0.000005604 -0.000002772 0.000006563 8 1 0.000001625 -0.000000609 -0.000001756 9 6 -0.000001613 0.000003163 -0.000002348 10 1 0.000000694 0.000002550 -0.000000126 11 6 -0.000001353 0.000001371 -0.000003774 12 1 0.000002050 0.000001073 0.000001907 13 1 -0.000000430 -0.000002227 -0.000001333 14 1 -0.000002000 -0.000002829 0.000002021 15 8 0.000001725 -0.000009501 -0.000000805 16 8 0.000004795 0.000006935 0.000004884 17 1 -0.000005081 0.000001292 -0.000002815 18 8 -0.000003421 -0.000001929 0.000002515 19 8 0.000006414 -0.000003754 -0.000005386 20 1 -0.000007394 0.000001364 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009951 RMS 0.000003651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006961 RMS 0.000002171 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 DE= -2.25D-08 DEPred=-1.73D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.17D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00101 0.00275 0.00493 0.00618 0.00786 Eigenvalues --- 0.00963 0.01823 0.01972 0.03511 0.04341 Eigenvalues --- 0.04741 0.05147 0.05604 0.05681 0.06423 Eigenvalues --- 0.07125 0.07322 0.07943 0.08575 0.15503 Eigenvalues --- 0.15685 0.15876 0.16008 0.16010 0.16051 Eigenvalues --- 0.16103 0.16795 0.17343 0.17805 0.19907 Eigenvalues --- 0.20624 0.22013 0.23391 0.28287 0.29669 Eigenvalues --- 0.30079 0.32399 0.33284 0.33537 0.33804 Eigenvalues --- 0.34019 0.34046 0.34124 0.34258 0.34378 Eigenvalues --- 0.34489 0.34951 0.36085 0.36926 0.37791 Eigenvalues --- 0.41993 0.50161 0.52010 0.54191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.22529278D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30974 -0.27612 -0.04097 0.00372 0.00363 Iteration 1 RMS(Cart)= 0.00022695 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05710 0.00000 0.00001 0.00000 0.00001 2.05711 R2 2.06048 0.00000 0.00001 0.00000 0.00000 2.06048 R3 2.05634 0.00000 0.00001 0.00000 0.00001 2.05635 R4 2.86883 -0.00001 0.00001 -0.00001 0.00000 2.86883 R5 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R6 2.89912 0.00000 -0.00002 0.00001 -0.00001 2.89911 R7 2.69346 0.00000 -0.00001 -0.00001 -0.00001 2.69345 R8 2.07391 0.00000 0.00000 0.00000 -0.00001 2.07390 R9 2.80903 0.00000 -0.00002 0.00000 -0.00003 2.80900 R10 2.70184 0.00000 0.00007 0.00001 0.00008 2.70192 R11 2.04644 0.00000 0.00001 0.00000 0.00000 2.04644 R12 2.79931 0.00000 0.00000 0.00000 0.00000 2.79931 R13 2.06371 0.00000 0.00001 0.00001 0.00002 2.06372 R14 2.05920 0.00000 0.00001 -0.00001 0.00000 2.05920 R15 2.07270 0.00000 0.00001 0.00000 0.00001 2.07271 R16 2.69367 -0.00001 -0.00001 -0.00001 -0.00002 2.69365 R17 1.81844 0.00001 0.00002 0.00000 0.00002 1.81846 R18 2.69110 0.00000 -0.00003 0.00001 -0.00001 2.69108 R19 1.82807 0.00001 0.00002 0.00000 0.00002 1.82809 A1 1.88890 0.00000 0.00001 0.00000 0.00001 1.88891 A2 1.90043 0.00000 0.00001 0.00000 0.00001 1.90044 A3 1.92276 0.00000 -0.00002 -0.00001 -0.00003 1.92273 A4 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A5 1.92423 0.00000 0.00002 0.00001 0.00004 1.92427 A6 1.93056 0.00000 -0.00002 0.00000 -0.00002 1.93054 A7 1.92690 0.00000 -0.00003 0.00000 -0.00003 1.92687 A8 1.94027 0.00000 -0.00001 0.00000 -0.00001 1.94026 A9 1.83237 0.00000 0.00001 0.00001 0.00003 1.83240 A10 1.91336 0.00000 0.00000 -0.00002 -0.00002 1.91334 A11 1.89186 0.00000 0.00002 0.00002 0.00003 1.89189 A12 1.95738 0.00000 0.00000 0.00000 0.00000 1.95738 A13 1.88639 0.00000 0.00004 0.00000 0.00003 1.88643 A14 1.95887 0.00000 0.00000 -0.00001 -0.00001 1.95886 A15 1.97396 0.00000 -0.00003 0.00000 -0.00003 1.97393 A16 1.92753 0.00000 0.00003 -0.00001 0.00002 1.92755 A17 1.74863 0.00000 -0.00001 0.00000 -0.00001 1.74862 A18 1.95595 0.00000 -0.00002 0.00002 0.00000 1.95595 A19 2.07534 0.00000 0.00000 0.00001 0.00001 2.07535 A20 2.09850 0.00000 0.00000 -0.00002 -0.00001 2.09849 A21 2.07944 0.00000 -0.00001 0.00001 0.00001 2.07945 A22 1.94469 0.00000 0.00000 0.00000 0.00000 1.94470 A23 1.95006 0.00000 0.00000 0.00001 0.00000 1.95007 A24 1.93371 0.00000 0.00001 -0.00001 0.00000 1.93372 A25 1.89923 0.00000 0.00000 -0.00001 0.00000 1.89923 A26 1.85736 0.00000 0.00000 -0.00001 -0.00002 1.85735 A27 1.87504 0.00000 -0.00001 0.00002 0.00001 1.87505 A28 1.91373 0.00000 0.00000 0.00001 0.00001 1.91374 A29 1.76503 0.00000 0.00000 0.00001 0.00001 1.76504 A30 1.90368 0.00000 0.00000 0.00001 0.00001 1.90369 A31 1.74434 0.00000 -0.00001 0.00000 0.00000 1.74434 D1 -1.15027 0.00000 0.00016 0.00009 0.00025 -1.15001 D2 0.97720 0.00000 0.00015 0.00006 0.00021 0.97741 D3 3.09745 0.00000 0.00015 0.00006 0.00022 3.09767 D4 3.04930 0.00000 0.00015 0.00009 0.00024 3.04954 D5 -1.10641 0.00000 0.00013 0.00006 0.00019 -1.10622 D6 1.01384 0.00000 0.00014 0.00006 0.00020 1.01403 D7 0.95173 0.00000 0.00015 0.00008 0.00023 0.95195 D8 3.07919 0.00000 0.00013 0.00005 0.00018 3.07937 D9 -1.08374 0.00000 0.00013 0.00005 0.00019 -1.08355 D10 0.93471 0.00000 0.00006 0.00001 0.00007 0.93479 D11 -1.19510 0.00000 0.00001 0.00002 0.00003 -1.19507 D12 2.85410 0.00000 0.00005 0.00001 0.00007 2.85417 D13 3.07004 0.00000 0.00002 -0.00001 0.00001 3.07005 D14 0.94023 0.00000 -0.00003 0.00001 -0.00003 0.94020 D15 -1.29376 0.00000 0.00002 -0.00001 0.00001 -1.29375 D16 -1.11076 0.00000 0.00005 -0.00001 0.00005 -1.11071 D17 3.04261 0.00000 -0.00001 0.00001 0.00000 3.04262 D18 0.80863 0.00000 0.00004 0.00000 0.00004 0.80867 D19 2.75576 0.00000 -0.00001 -0.00004 -0.00005 2.75571 D20 0.69639 0.00000 0.00001 -0.00005 -0.00005 0.69634 D21 -1.41842 0.00000 -0.00001 -0.00004 -0.00005 -1.41847 D22 -0.31242 0.00000 -0.00023 0.00010 -0.00013 -0.31255 D23 3.09161 0.00000 -0.00020 0.00007 -0.00013 3.09148 D24 -2.41864 0.00000 -0.00029 0.00011 -0.00018 -2.41882 D25 0.98540 0.00000 -0.00026 0.00008 -0.00018 0.98521 D26 1.93106 0.00000 -0.00028 0.00010 -0.00018 1.93088 D27 -0.94809 0.00000 -0.00025 0.00007 -0.00018 -0.94828 D28 1.14106 0.00000 -0.00002 -0.00005 -0.00008 1.14099 D29 -3.13843 0.00000 0.00000 -0.00005 -0.00005 -3.13848 D30 -1.09444 0.00000 0.00002 -0.00005 -0.00004 -1.09448 D31 -0.68751 0.00000 -0.00009 -0.00040 -0.00048 -0.68800 D32 -2.81619 0.00000 -0.00009 -0.00040 -0.00048 -2.81667 D33 1.37687 0.00000 -0.00008 -0.00042 -0.00050 1.37637 D34 2.71714 0.00000 -0.00006 -0.00043 -0.00049 2.71665 D35 0.58846 0.00000 -0.00006 -0.00043 -0.00049 0.58798 D36 -1.50167 0.00000 -0.00006 -0.00045 -0.00051 -1.50218 D37 -1.90095 0.00000 -0.00009 0.00007 -0.00002 -1.90097 D38 -1.65621 0.00000 -0.00007 0.00011 0.00004 -1.65616 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.345896D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5341 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4253 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4865 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4298 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0829 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4813 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0921 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0968 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4254 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9623 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4241 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9674 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.226 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8869 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1662 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6405 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2504 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6128 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4031 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.1694 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.9871 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6273 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.3955 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.1496 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.0822 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2351 -DE/DX = 0.0 ! ! A15 A(5,7,18) 113.0997 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4396 -DE/DX = 0.0 ! ! A17 A(8,7,18) 100.1891 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.0678 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.9082 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.2352 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.1432 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4227 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7304 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.7937 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.818 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.419 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.4317 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.6487 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.1288 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.0729 -DE/DX = 0.0 ! ! A31 A(18,19,20) 99.9435 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.9054 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.9896 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 177.4708 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.7123 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.3927 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 58.0885 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 54.5299 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.4249 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -62.0939 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 53.5552 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -68.4741 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 163.528 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 175.9003 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 53.871 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -74.1269 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -63.6419 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 174.3288 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 46.3309 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 157.8932 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 39.9002 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -81.2693 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -17.9006 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 177.1363 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -138.5778 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 56.4591 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 110.6413 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -54.3218 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 65.378 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -179.8187 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -62.7069 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -39.3916 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -161.3556 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 78.8887 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 155.6804 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 33.7164 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -86.0393 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -108.9161 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -94.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.119088 2.693424 -0.641913 2 6 0 -0.777948 2.282707 -0.181888 3 1 0 -0.810787 2.613638 0.856519 4 1 0 -1.650741 2.675267 -0.699806 5 6 0 -0.753474 0.766293 -0.249592 6 1 0 -0.815015 0.430184 -1.287795 7 6 0 0.517209 0.203157 0.399910 8 1 0 0.592100 0.614489 1.414615 9 6 0 1.739235 0.525775 -0.382507 10 1 0 1.633677 0.830368 -1.416344 11 6 0 3.073632 0.121529 0.117803 12 1 0 3.150366 0.251756 1.199358 13 1 0 3.872484 0.686522 -0.361810 14 1 0 3.258191 -0.941345 -0.080356 15 8 0 -1.934762 0.347907 0.429407 16 8 0 -2.291006 -0.965824 0.006265 17 1 0 -3.078529 -0.785432 -0.516463 18 8 0 0.423447 -1.191862 0.698781 19 8 0 0.319722 -1.922724 -0.519025 20 1 0 -0.641952 -2.006320 -0.582281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088570 0.000000 3 H 1.765313 1.090359 0.000000 4 H 1.770868 1.088169 1.769596 0.000000 5 C 2.151537 1.518122 2.153938 2.156841 0.000000 6 H 2.532186 2.157833 3.060322 2.466691 1.092988 7 C 2.728612 2.518024 2.789710 3.467089 1.534148 8 H 2.962266 2.684921 2.505227 3.707819 2.145507 9 C 2.718615 3.076242 3.520932 4.026528 2.507810 10 H 2.522836 3.073939 3.784357 3.834642 2.657800 11 C 3.990131 4.426643 4.673866 5.432289 3.898389 12 H 4.305888 4.632952 4.624582 5.703583 4.195732 13 H 4.265454 4.920030 5.208755 5.880082 4.628006 14 H 4.835376 5.166743 5.483814 6.128720 4.363270 15 O 3.296586 2.335670 2.565011 2.602383 1.425318 16 O 4.429309 3.588551 3.965669 3.763777 2.330171 17 H 4.726830 3.849427 4.310616 3.748150 2.808016 18 O 4.121352 3.780417 4.003754 4.605756 2.473646 19 O 4.622140 4.359380 4.873270 5.005690 2.907775 20 H 4.761337 4.309821 4.841762 4.790482 2.794727 6 7 8 9 10 6 H 0.000000 7 C 2.162108 0.000000 8 H 3.052370 1.097464 0.000000 9 C 2.711619 1.486475 2.133878 0.000000 10 H 2.484504 2.222312 3.024205 1.082930 0.000000 11 C 4.146390 2.573237 2.843016 1.481331 2.220254 12 H 4.684230 2.752271 2.592805 2.137445 3.078479 13 H 4.784956 3.474440 3.731193 2.139398 2.478909 14 H 4.464304 3.008908 3.429811 2.133299 2.750068 15 O 2.051679 2.456417 2.725203 3.766842 4.046396 16 O 2.408730 3.067172 3.576749 4.314957 4.544585 17 H 2.682568 3.840101 4.377482 4.994803 5.062161 18 O 2.848036 1.429753 1.950324 2.418834 3.166674 19 O 2.723016 2.324396 3.201657 2.833515 3.179807 20 H 2.542489 2.681444 3.518397 3.481590 3.731078 11 12 13 14 15 11 C 0.000000 12 H 1.092067 0.000000 13 H 1.089684 1.774183 0.000000 14 H 1.096827 1.752936 1.762533 0.000000 15 O 5.023182 5.143986 5.870673 5.374829 0.000000 16 O 5.474862 5.702148 6.391740 5.549927 1.425429 17 H 6.250916 6.543617 7.106838 6.353622 1.867439 18 O 3.014301 3.125811 4.068051 2.950523 2.829240 19 O 3.488344 3.961534 4.410783 3.128919 3.337363 20 H 4.338597 4.759708 5.261192 4.073969 2.870062 16 17 18 19 20 16 O 0.000000 17 H 0.962278 0.000000 18 O 2.810503 3.729053 0.000000 19 O 2.829750 3.583511 1.424068 0.000000 20 H 2.036761 2.726134 1.854599 0.967372 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 -0.023475 2.702753 0.589681 2 6 0 0.860037 2.251495 0.141622 3 1 0 0.904957 2.555519 -0.904530 4 1 0 1.744723 2.627690 0.651444 5 6 0 0.785451 0.738837 0.246485 6 1 0 0.834689 0.426523 1.292744 7 6 0 -0.502388 0.202090 -0.391467 8 1 0 -0.562512 0.590581 -1.416108 9 6 0 -1.713986 0.583968 0.380417 10 1 0 -1.599605 0.910255 1.406668 11 6 0 -3.060431 0.211746 -0.112411 12 1 0 -3.131599 0.317787 -1.196985 13 1 0 -3.840744 0.814395 0.351633 14 1 0 -3.280193 -0.839269 0.111420 15 8 0 1.953056 0.265158 -0.419741 16 8 0 2.265267 -1.048796 0.036216 17 1 0 3.057722 -0.881658 0.555888 18 8 0 -0.454380 -1.202192 -0.655818 19 8 0 -0.376214 -1.905898 0.579762 20 1 0 0.582106 -2.019569 0.646921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969278 1.2709639 0.8881701 ********************************************************************** 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 -- -19.32792 -19.32504 -19.30378 -19.29258 -10.35209 Alpha occ. eigenvalues -- -10.34287 -10.30015 -10.29102 -10.27863 -1.25174 Alpha occ. eigenvalues -- -1.22373 -1.04040 -1.00258 -0.89389 -0.85631 Alpha occ. eigenvalues -- -0.78491 -0.71386 -0.68358 -0.64787 -0.60874 Alpha occ. eigenvalues -- -0.60037 -0.56845 -0.56262 -0.52865 -0.52688 Alpha occ. eigenvalues -- -0.50123 -0.49372 -0.48764 -0.47886 -0.46866 Alpha occ. eigenvalues -- -0.44934 -0.43478 -0.40294 -0.38028 -0.37220 Alpha occ. eigenvalues -- -0.34835 -0.28473 Alpha virt. eigenvalues -- 0.02514 0.03199 0.03813 0.03940 0.05317 Alpha virt. eigenvalues -- 0.05458 0.05808 0.06177 0.06963 0.07589 Alpha virt. eigenvalues -- 0.07937 0.09038 0.09675 0.10466 0.11436 Alpha virt. eigenvalues -- 0.11502 0.11846 0.12025 0.12521 0.13068 Alpha virt. eigenvalues -- 0.13252 0.14146 0.14180 0.15042 0.15230 Alpha virt. eigenvalues -- 0.15728 0.16010 0.16565 0.16907 0.17167 Alpha virt. eigenvalues -- 0.17987 0.19278 0.19531 0.20084 0.20686 Alpha virt. eigenvalues -- 0.20863 0.21835 0.22695 0.23041 0.23192 Alpha virt. eigenvalues -- 0.23546 0.23970 0.24690 0.24768 0.25699 Alpha virt. eigenvalues -- 0.25998 0.26983 0.26998 0.27972 0.28122 Alpha virt. eigenvalues -- 0.28851 0.29338 0.29992 0.30650 0.30862 Alpha virt. eigenvalues -- 0.31095 0.32125 0.32282 0.32672 0.33024 Alpha virt. eigenvalues -- 0.33755 0.34409 0.34812 0.35351 0.35634 Alpha virt. eigenvalues -- 0.36467 0.36731 0.37252 0.37758 0.38267 Alpha virt. eigenvalues -- 0.38669 0.39282 0.39670 0.39932 0.40587 Alpha virt. eigenvalues -- 0.40706 0.41159 0.41593 0.42047 0.42487 Alpha virt. eigenvalues -- 0.42944 0.43525 0.44634 0.44883 0.45016 Alpha virt. eigenvalues -- 0.45265 0.45722 0.45902 0.46421 0.46983 Alpha virt. eigenvalues -- 0.47439 0.48026 0.48382 0.49139 0.49579 Alpha virt. eigenvalues -- 0.50025 0.51072 0.51690 0.51838 0.52398 Alpha virt. eigenvalues -- 0.53203 0.53336 0.54187 0.54751 0.55143 Alpha virt. eigenvalues -- 0.55995 0.56758 0.57287 0.57417 0.57850 Alpha virt. eigenvalues -- 0.58129 0.58931 0.59562 0.59912 0.60773 Alpha virt. eigenvalues -- 0.61695 0.63342 0.63561 0.63831 0.65555 Alpha virt. eigenvalues -- 0.66327 0.66711 0.66979 0.67647 0.68140 Alpha virt. eigenvalues -- 0.69755 0.71136 0.71979 0.73172 0.73615 Alpha virt. eigenvalues -- 0.74538 0.74616 0.75432 0.75756 0.76301 Alpha virt. eigenvalues -- 0.77116 0.77665 0.78810 0.78941 0.79393 Alpha virt. eigenvalues -- 0.79916 0.81264 0.81588 0.82963 0.83079 Alpha virt. eigenvalues -- 0.84126 0.84215 0.85015 0.85470 0.86080 Alpha virt. eigenvalues -- 0.86359 0.86604 0.88040 0.88664 0.89077 Alpha virt. eigenvalues -- 0.89175 0.90755 0.91004 0.91835 0.92413 Alpha virt. eigenvalues -- 0.92830 0.93125 0.94259 0.94760 0.95548 Alpha virt. eigenvalues -- 0.95795 0.96661 0.97384 0.97753 0.98705 Alpha virt. eigenvalues -- 0.98766 0.99834 1.00414 1.00833 1.01134 Alpha virt. eigenvalues -- 1.02899 1.03774 1.04178 1.04542 1.05150 Alpha virt. eigenvalues -- 1.05446 1.06292 1.06718 1.07217 1.07492 Alpha virt. eigenvalues -- 1.08953 1.09315 1.09687 1.10492 1.11187 Alpha virt. eigenvalues -- 1.12149 1.13302 1.13629 1.14234 1.14643 Alpha virt. eigenvalues -- 1.15148 1.15588 1.15938 1.17253 1.17905 Alpha virt. eigenvalues -- 1.18226 1.19520 1.19880 1.20909 1.21576 Alpha virt. eigenvalues -- 1.22280 1.23513 1.24099 1.24943 1.25654 Alpha virt. eigenvalues -- 1.26201 1.27366 1.27498 1.28571 1.29513 Alpha virt. eigenvalues -- 1.30430 1.30623 1.31895 1.32794 1.33531 Alpha virt. eigenvalues -- 1.34500 1.35751 1.35994 1.36678 1.37313 Alpha virt. eigenvalues -- 1.37630 1.38756 1.39114 1.40529 1.40722 Alpha virt. eigenvalues -- 1.41192 1.43010 1.43421 1.44730 1.44747 Alpha virt. eigenvalues -- 1.45521 1.46630 1.46930 1.48166 1.48739 Alpha virt. eigenvalues -- 1.50261 1.50851 1.51887 1.52463 1.53381 Alpha virt. eigenvalues -- 1.54279 1.54961 1.56168 1.56225 1.56842 Alpha virt. eigenvalues -- 1.57514 1.57645 1.59071 1.59884 1.60771 Alpha virt. eigenvalues -- 1.61557 1.61878 1.62516 1.63564 1.63785 Alpha virt. eigenvalues -- 1.64414 1.64675 1.66350 1.66661 1.67174 Alpha virt. eigenvalues -- 1.68531 1.69311 1.70087 1.71055 1.71826 Alpha virt. eigenvalues -- 1.72991 1.73938 1.74801 1.74840 1.75631 Alpha virt. eigenvalues -- 1.76666 1.76956 1.78320 1.79604 1.80245 Alpha virt. eigenvalues -- 1.81709 1.82475 1.83446 1.84288 1.84462 Alpha virt. eigenvalues -- 1.85497 1.86692 1.87278 1.87615 1.88502 Alpha virt. eigenvalues -- 1.90523 1.90589 1.90940 1.92509 1.92899 Alpha virt. eigenvalues -- 1.94695 1.96601 1.97344 1.97712 2.00217 Alpha virt. eigenvalues -- 2.01072 2.01306 2.02817 2.03457 2.03986 Alpha virt. eigenvalues -- 2.05062 2.07306 2.07995 2.09121 2.10026 Alpha virt. eigenvalues -- 2.11127 2.11770 2.12347 2.12968 2.13324 Alpha virt. eigenvalues -- 2.14968 2.17709 2.18769 2.19769 2.20045 Alpha virt. eigenvalues -- 2.21118 2.21722 2.23148 2.23970 2.26110 Alpha virt. eigenvalues -- 2.27610 2.27837 2.28360 2.30811 2.30950 Alpha virt. eigenvalues -- 2.31736 2.32777 2.33868 2.36608 2.36719 Alpha virt. eigenvalues -- 2.37046 2.38460 2.40134 2.40960 2.44615 Alpha virt. eigenvalues -- 2.45383 2.46965 2.47545 2.50440 2.52305 Alpha virt. eigenvalues -- 2.53891 2.55359 2.56907 2.59526 2.60865 Alpha virt. eigenvalues -- 2.61182 2.62797 2.66062 2.66470 2.68728 Alpha virt. eigenvalues -- 2.70303 2.72412 2.73685 2.75469 2.76690 Alpha virt. eigenvalues -- 2.77600 2.78559 2.79872 2.80934 2.84839 Alpha virt. eigenvalues -- 2.85713 2.86615 2.91030 2.92452 2.92941 Alpha virt. eigenvalues -- 2.94420 2.96296 2.97732 3.03308 3.03476 Alpha virt. eigenvalues -- 3.05944 3.07591 3.08418 3.09733 3.11753 Alpha virt. eigenvalues -- 3.13032 3.15113 3.15486 3.18432 3.19433 Alpha virt. eigenvalues -- 3.19864 3.20706 3.23066 3.24277 3.24799 Alpha virt. eigenvalues -- 3.25955 3.28313 3.30692 3.33098 3.33552 Alpha virt. eigenvalues -- 3.35245 3.37440 3.38520 3.39122 3.41006 Alpha virt. eigenvalues -- 3.42362 3.43102 3.44526 3.45164 3.46241 Alpha virt. eigenvalues -- 3.47609 3.48279 3.49726 3.50980 3.53182 Alpha virt. eigenvalues -- 3.54793 3.55297 3.58194 3.58560 3.59867 Alpha virt. eigenvalues -- 3.61147 3.61922 3.64024 3.64222 3.67027 Alpha virt. eigenvalues -- 3.68304 3.69106 3.69634 3.71413 3.72728 Alpha virt. eigenvalues -- 3.74460 3.75259 3.76283 3.77837 3.79594 Alpha virt. eigenvalues -- 3.80599 3.81814 3.83882 3.85364 3.86025 Alpha virt. eigenvalues -- 3.87288 3.88175 3.89743 3.91365 3.93561 Alpha virt. eigenvalues -- 3.93850 3.95304 3.97022 3.98025 3.99332 Alpha virt. eigenvalues -- 4.00620 4.02970 4.03165 4.04735 4.06387 Alpha virt. eigenvalues -- 4.08070 4.08971 4.09200 4.11861 4.12193 Alpha virt. eigenvalues -- 4.14683 4.15825 4.16411 4.16942 4.20130 Alpha virt. eigenvalues -- 4.21215 4.22195 4.24828 4.25257 4.26456 Alpha virt. eigenvalues -- 4.27284 4.27500 4.29318 4.30228 4.32198 Alpha virt. eigenvalues -- 4.32711 4.35293 4.36897 4.40453 4.40923 Alpha virt. eigenvalues -- 4.42401 4.43664 4.44333 4.45449 4.47642 Alpha virt. eigenvalues -- 4.49377 4.49870 4.50337 4.52196 4.53599 Alpha virt. eigenvalues -- 4.54890 4.57913 4.59311 4.59588 4.61997 Alpha virt. eigenvalues -- 4.62751 4.64387 4.65517 4.66027 4.67723 Alpha virt. eigenvalues -- 4.68695 4.69520 4.73562 4.75627 4.76145 Alpha virt. eigenvalues -- 4.76692 4.79785 4.81066 4.82048 4.84421 Alpha virt. eigenvalues -- 4.85063 4.85879 4.88446 4.89905 4.92811 Alpha virt. eigenvalues -- 4.95960 4.97564 4.98882 5.00619 5.01088 Alpha virt. eigenvalues -- 5.03689 5.05478 5.07203 5.08043 5.10815 Alpha virt. eigenvalues -- 5.12546 5.12822 5.14800 5.15842 5.16888 Alpha virt. eigenvalues -- 5.18751 5.19068 5.20590 5.21308 5.24256 Alpha virt. eigenvalues -- 5.25880 5.26628 5.27951 5.29186 5.30037 Alpha virt. eigenvalues -- 5.32049 5.34721 5.37179 5.39838 5.41692 Alpha virt. eigenvalues -- 5.45046 5.46007 5.48982 5.51654 5.54081 Alpha virt. eigenvalues -- 5.58371 5.61804 5.62849 5.65929 5.70125 Alpha virt. eigenvalues -- 5.72331 5.77327 5.78129 5.84086 5.84930 Alpha virt. eigenvalues -- 5.86448 5.93294 5.95606 5.96431 5.99363 Alpha virt. eigenvalues -- 5.99825 6.00796 6.05957 6.09772 6.17149 Alpha virt. eigenvalues -- 6.21523 6.26369 6.29776 6.32532 6.37135 Alpha virt. eigenvalues -- 6.40584 6.44477 6.45529 6.48859 6.50577 Alpha virt. eigenvalues -- 6.51628 6.54207 6.54747 6.57169 6.59457 Alpha virt. eigenvalues -- 6.60546 6.65610 6.66368 6.66982 6.73988 Alpha virt. eigenvalues -- 6.76178 6.78149 6.81642 6.84668 6.87563 Alpha virt. eigenvalues -- 6.90891 6.95726 6.97333 6.97989 7.00694 Alpha virt. eigenvalues -- 7.02356 7.02963 7.03139 7.06780 7.08958 Alpha virt. eigenvalues -- 7.12014 7.12736 7.13463 7.20232 7.22131 Alpha virt. eigenvalues -- 7.24659 7.31608 7.34307 7.45401 7.47541 Alpha virt. eigenvalues -- 7.50530 7.64493 7.67188 7.73485 7.75181 Alpha virt. eigenvalues -- 7.82116 7.85715 8.23216 8.27257 8.38918 Alpha virt. eigenvalues -- 8.40967 15.02877 15.33330 15.51657 15.87660 Alpha virt. eigenvalues -- 16.35922 17.17350 17.80549 18.34577 19.49015 Beta occ. eigenvalues -- -19.32792 -19.32505 -19.30227 -19.29255 -10.35207 Beta occ. eigenvalues -- -10.34365 -10.29089 -10.28907 -10.27931 -1.25163 Beta occ. eigenvalues -- -1.22169 -1.04006 -0.99996 -0.88292 -0.84694 Beta occ. eigenvalues -- -0.78263 -0.70775 -0.67210 -0.64733 -0.60361 Beta occ. eigenvalues -- -0.59686 -0.56565 -0.55595 -0.52657 -0.52424 Beta occ. eigenvalues -- -0.49434 -0.49035 -0.48100 -0.47225 -0.46726 Beta occ. eigenvalues -- -0.44710 -0.43153 -0.40250 -0.37995 -0.36835 Beta occ. eigenvalues -- -0.34615 Beta virt. eigenvalues -- 0.00712 0.02556 0.03400 0.03971 0.04103 Beta virt. eigenvalues -- 0.05485 0.05706 0.06005 0.06340 0.07135 Beta virt. eigenvalues -- 0.07792 0.08159 0.09095 0.09805 0.10555 Beta virt. eigenvalues -- 0.11576 0.11610 0.11991 0.12165 0.12690 Beta virt. eigenvalues -- 0.13226 0.13350 0.14279 0.14455 0.15166 Beta virt. eigenvalues -- 0.15447 0.15813 0.16234 0.16777 0.17119 Beta virt. eigenvalues -- 0.17249 0.18079 0.19397 0.19670 0.20290 Beta virt. eigenvalues -- 0.20768 0.21049 0.21937 0.22878 0.23223 Beta virt. eigenvalues -- 0.23287 0.23772 0.24216 0.24773 0.24931 Beta virt. eigenvalues -- 0.25812 0.26112 0.27078 0.27151 0.28167 Beta virt. eigenvalues -- 0.28293 0.29049 0.29440 0.30041 0.30748 Beta virt. eigenvalues -- 0.31114 0.31396 0.32288 0.32493 0.32826 Beta virt. eigenvalues -- 0.33144 0.33913 0.34530 0.35010 0.35525 Beta virt. eigenvalues -- 0.35856 0.36651 0.37005 0.37455 0.37867 Beta virt. eigenvalues -- 0.38344 0.38818 0.39329 0.39708 0.40079 Beta virt. eigenvalues -- 0.40853 0.40875 0.41296 0.41769 0.42177 Beta virt. eigenvalues -- 0.42548 0.43165 0.43615 0.45009 0.45090 Beta virt. eigenvalues -- 0.45158 0.45524 0.45803 0.45984 0.46483 Beta virt. eigenvalues -- 0.47032 0.47599 0.48142 0.48570 0.49269 Beta virt. eigenvalues -- 0.49641 0.50073 0.51254 0.51680 0.51944 Beta virt. eigenvalues -- 0.52437 0.53234 0.53365 0.54251 0.54894 Beta virt. eigenvalues -- 0.55226 0.56173 0.57025 0.57336 0.57471 Beta virt. eigenvalues -- 0.57882 0.58292 0.58962 0.59714 0.60026 Beta virt. eigenvalues -- 0.61079 0.61785 0.63382 0.63587 0.63917 Beta virt. eigenvalues -- 0.65650 0.66583 0.66725 0.67021 0.67676 Beta virt. eigenvalues -- 0.68095 0.69827 0.71229 0.71928 0.73304 Beta virt. eigenvalues -- 0.73690 0.74563 0.74744 0.75449 0.75901 Beta virt. eigenvalues -- 0.76289 0.77166 0.77692 0.78825 0.79034 Beta virt. eigenvalues -- 0.79487 0.79962 0.81314 0.81627 0.83027 Beta virt. eigenvalues -- 0.83120 0.84177 0.84460 0.85141 0.85536 Beta virt. eigenvalues -- 0.86204 0.86438 0.86771 0.88066 0.88661 Beta virt. eigenvalues -- 0.89151 0.89205 0.90754 0.91037 0.91852 Beta virt. eigenvalues -- 0.92554 0.93096 0.93228 0.94331 0.94792 Beta virt. eigenvalues -- 0.95700 0.96005 0.96770 0.97432 0.97803 Beta virt. eigenvalues -- 0.98717 0.98891 0.99858 1.00401 1.00946 Beta virt. eigenvalues -- 1.01200 1.03055 1.03862 1.04162 1.04613 Beta virt. eigenvalues -- 1.05147 1.05485 1.06355 1.06729 1.07299 Beta virt. eigenvalues -- 1.07620 1.08938 1.09312 1.09867 1.10500 Beta virt. eigenvalues -- 1.11210 1.12183 1.13454 1.13662 1.14246 Beta virt. eigenvalues -- 1.14667 1.15190 1.15554 1.15936 1.17250 Beta virt. eigenvalues -- 1.17936 1.18401 1.19514 1.19975 1.21026 Beta virt. eigenvalues -- 1.21584 1.22519 1.23605 1.24165 1.24911 Beta virt. eigenvalues -- 1.25668 1.26197 1.27470 1.27479 1.28590 Beta virt. eigenvalues -- 1.29727 1.30414 1.30764 1.31867 1.32743 Beta virt. eigenvalues -- 1.33499 1.34517 1.35749 1.36036 1.36791 Beta virt. eigenvalues -- 1.37359 1.37645 1.38892 1.39142 1.40589 Beta virt. eigenvalues -- 1.40709 1.41265 1.43035 1.43413 1.44815 Beta virt. eigenvalues -- 1.45065 1.45509 1.46639 1.47123 1.48311 Beta virt. eigenvalues -- 1.48972 1.50342 1.51077 1.52102 1.52522 Beta virt. eigenvalues -- 1.53432 1.54374 1.55057 1.56282 1.56351 Beta virt. eigenvalues -- 1.56943 1.57563 1.57689 1.59158 1.60025 Beta virt. eigenvalues -- 1.60827 1.61644 1.61977 1.62683 1.63610 Beta virt. eigenvalues -- 1.64006 1.64503 1.64855 1.66491 1.66689 Beta virt. eigenvalues -- 1.67333 1.68610 1.69504 1.70253 1.71180 Beta virt. eigenvalues -- 1.72360 1.73267 1.74015 1.74816 1.74994 Beta virt. eigenvalues -- 1.75743 1.76722 1.77042 1.78392 1.79768 Beta virt. eigenvalues -- 1.80266 1.81866 1.82640 1.83705 1.84347 Beta virt. eigenvalues -- 1.84606 1.85924 1.86932 1.87388 1.87675 Beta virt. eigenvalues -- 1.88731 1.90593 1.90686 1.91013 1.92680 Beta virt. eigenvalues -- 1.93117 1.94901 1.96752 1.97455 1.97789 Beta virt. eigenvalues -- 2.00416 2.01254 2.01488 2.03087 2.03591 Beta virt. eigenvalues -- 2.04310 2.05230 2.07505 2.08132 2.09314 Beta virt. eigenvalues -- 2.10174 2.11171 2.11901 2.12495 2.13170 Beta virt. eigenvalues -- 2.13552 2.15123 2.17947 2.18926 2.20044 Beta virt. eigenvalues -- 2.20217 2.21230 2.21805 2.23307 2.24195 Beta virt. eigenvalues -- 2.26146 2.27730 2.27895 2.28538 2.30947 Beta virt. eigenvalues -- 2.31283 2.32073 2.32904 2.34044 2.36750 Beta virt. eigenvalues -- 2.36964 2.37131 2.38546 2.40257 2.41098 Beta virt. eigenvalues -- 2.44755 2.45451 2.47240 2.47737 2.50793 Beta virt. eigenvalues -- 2.52377 2.53980 2.55405 2.57006 2.59675 Beta virt. eigenvalues -- 2.60997 2.61298 2.62925 2.66159 2.66680 Beta virt. eigenvalues -- 2.68844 2.70390 2.72701 2.73786 2.75587 Beta virt. eigenvalues -- 2.76817 2.78072 2.78841 2.80034 2.80990 Beta virt. eigenvalues -- 2.85092 2.85944 2.86870 2.91178 2.92552 Beta virt. eigenvalues -- 2.93088 2.94576 2.96535 2.98154 3.03482 Beta virt. eigenvalues -- 3.03563 3.06620 3.08022 3.08563 3.09970 Beta virt. eigenvalues -- 3.11948 3.13170 3.15699 3.16334 3.18840 Beta virt. eigenvalues -- 3.19774 3.20226 3.21365 3.23246 3.24571 Beta virt. eigenvalues -- 3.25090 3.26382 3.28625 3.31095 3.33451 Beta virt. eigenvalues -- 3.34014 3.35674 3.38041 3.38941 3.39464 Beta virt. eigenvalues -- 3.41500 3.42994 3.43850 3.44806 3.45286 Beta virt. eigenvalues -- 3.46654 3.47841 3.48762 3.49873 3.51091 Beta virt. eigenvalues -- 3.53661 3.55205 3.56544 3.58586 3.58844 Beta virt. eigenvalues -- 3.60604 3.61938 3.62444 3.64499 3.64576 Beta virt. eigenvalues -- 3.67235 3.68913 3.69616 3.70196 3.71867 Beta virt. eigenvalues -- 3.73193 3.74746 3.75640 3.76864 3.78621 Beta virt. eigenvalues -- 3.80469 3.81156 3.82429 3.84095 3.85863 Beta virt. eigenvalues -- 3.86824 3.87800 3.89084 3.90594 3.92317 Beta virt. eigenvalues -- 3.93687 3.94315 3.95440 3.97418 3.98311 Beta virt. eigenvalues -- 3.99948 4.01078 4.03127 4.03600 4.05066 Beta virt. eigenvalues -- 4.06767 4.08385 4.09198 4.09765 4.11960 Beta virt. eigenvalues -- 4.12399 4.15121 4.16135 4.16669 4.17242 Beta virt. eigenvalues -- 4.20389 4.21572 4.22343 4.25060 4.25699 Beta virt. eigenvalues -- 4.26512 4.27491 4.28101 4.29844 4.30521 Beta virt. eigenvalues -- 4.32516 4.33045 4.35517 4.37236 4.40617 Beta virt. eigenvalues -- 4.41231 4.42843 4.43759 4.44747 4.45849 Beta virt. eigenvalues -- 4.47926 4.49688 4.50219 4.50642 4.52561 Beta virt. eigenvalues -- 4.53823 4.55214 4.58212 4.59465 4.59778 Beta virt. eigenvalues -- 4.62371 4.63187 4.64601 4.65746 4.66162 Beta virt. eigenvalues -- 4.68011 4.69157 4.69790 4.73781 4.75680 Beta virt. eigenvalues -- 4.76338 4.77018 4.79903 4.81524 4.82117 Beta virt. eigenvalues -- 4.84539 4.85186 4.86094 4.88811 4.90179 Beta virt. eigenvalues -- 4.93071 4.96209 4.97925 4.99206 5.00831 Beta virt. eigenvalues -- 5.01636 5.03877 5.05825 5.07525 5.08203 Beta virt. eigenvalues -- 5.11048 5.12893 5.13081 5.15262 5.16000 Beta virt. eigenvalues -- 5.17033 5.18960 5.19514 5.20795 5.21520 Beta virt. eigenvalues -- 5.24330 5.26115 5.26841 5.28107 5.29498 Beta virt. eigenvalues -- 5.30212 5.32331 5.34789 5.37431 5.40040 Beta virt. eigenvalues -- 5.41856 5.45148 5.46317 5.49404 5.51966 Beta virt. eigenvalues -- 5.54271 5.58547 5.61949 5.62970 5.66203 Beta virt. eigenvalues -- 5.70229 5.72428 5.77563 5.78506 5.84355 Beta virt. eigenvalues -- 5.85234 5.86631 5.93511 5.95687 5.96701 Beta virt. eigenvalues -- 5.99582 6.00147 6.01030 6.06079 6.09987 Beta virt. eigenvalues -- 6.17176 6.21633 6.26399 6.29821 6.32687 Beta virt. eigenvalues -- 6.37531 6.40622 6.44543 6.45561 6.48917 Beta virt. eigenvalues -- 6.50782 6.51780 6.54256 6.54833 6.57213 Beta virt. eigenvalues -- 6.59478 6.60591 6.65675 6.66403 6.67126 Beta virt. eigenvalues -- 6.74152 6.76198 6.78261 6.81759 6.84758 Beta virt. eigenvalues -- 6.87595 6.90901 6.95773 6.97348 6.98051 Beta virt. eigenvalues -- 7.00721 7.02404 7.03150 7.03275 7.06817 Beta virt. eigenvalues -- 7.09026 7.12118 7.12771 7.13606 7.20281 Beta virt. eigenvalues -- 7.22226 7.24669 7.31704 7.34342 7.45606 Beta virt. eigenvalues -- 7.47729 7.50679 7.64518 7.67281 7.73513 Beta virt. eigenvalues -- 7.75290 7.82319 7.85810 8.23251 8.27303 Beta virt. eigenvalues -- 8.38986 8.41022 15.02887 15.33566 15.51683 Beta virt. eigenvalues -- 15.87666 16.37530 17.17373 17.80560 18.34655 Beta virt. eigenvalues -- 19.49321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.350748 0.356612 -0.007733 -0.021449 0.004687 0.007658 2 C 0.356612 6.308499 0.450510 0.448559 -0.290759 -0.139652 3 H -0.007733 0.450510 0.414408 -0.001208 -0.042297 -0.000462 4 H -0.021449 0.448559 -0.001208 0.415276 -0.066348 -0.036068 5 C 0.004687 -0.290759 -0.042297 -0.066348 5.829744 0.420967 6 H 0.007658 -0.139652 -0.000462 -0.036068 0.420967 0.662636 7 C -0.004994 0.079008 -0.055386 0.017421 -0.322112 -0.158164 8 H 0.019033 -0.063188 -0.036696 -0.003729 -0.088870 0.001113 9 C -0.024464 0.001859 0.016209 0.006547 0.082875 -0.040761 10 H 0.003651 -0.015040 -0.002411 -0.000726 -0.021278 -0.022429 11 C 0.000153 0.003869 0.003889 -0.000926 0.010754 0.018430 12 H -0.000461 0.002010 0.001060 -0.000013 0.003755 0.001804 13 H 0.000637 0.000836 0.000465 -0.000176 0.000461 0.000188 14 H -0.000823 -0.001269 -0.000001 0.000112 0.003921 0.000353 15 O -0.007423 0.042186 0.010539 0.027148 -0.244711 -0.123645 16 O -0.000465 0.000620 -0.001055 -0.000671 -0.150232 0.037718 17 H 0.000088 -0.005455 -0.000741 -0.001764 0.023046 0.013758 18 O 0.000273 0.000464 0.005907 -0.003032 0.045330 0.044725 19 O 0.000249 -0.006696 -0.000952 0.000898 0.020417 -0.022840 20 H 0.001052 0.003748 -0.000698 -0.000110 -0.006343 -0.001809 7 8 9 10 11 12 1 H -0.004994 0.019033 -0.024464 0.003651 0.000153 -0.000461 2 C 0.079008 -0.063188 0.001859 -0.015040 0.003869 0.002010 3 H -0.055386 -0.036696 0.016209 -0.002411 0.003889 0.001060 4 H 0.017421 -0.003729 0.006547 -0.000726 -0.000926 -0.000013 5 C -0.322112 -0.088870 0.082875 -0.021278 0.010754 0.003755 6 H -0.158164 0.001113 -0.040761 -0.022429 0.018430 0.001804 7 C 6.139358 0.317690 -0.299602 0.019568 -0.043394 -0.006570 8 H 0.317690 0.737409 -0.297473 0.028794 -0.024227 -0.015995 9 C -0.299602 -0.297473 7.060184 0.170053 -0.154093 -0.000692 10 H 0.019568 0.028794 0.170053 0.584104 -0.137354 -0.007967 11 C -0.043394 -0.024227 -0.154093 -0.137354 6.161886 0.408159 12 H -0.006570 -0.015995 -0.000692 -0.007967 0.408159 0.368357 13 H -0.002227 0.001393 -0.026070 -0.007648 0.419739 -0.005682 14 H -0.024871 -0.007756 0.005858 -0.002179 0.374035 0.008634 15 O 0.100781 0.062004 0.019392 0.005947 -0.007195 -0.000960 16 O 0.059994 -0.017668 -0.011460 -0.003687 0.004620 0.000373 17 H -0.007931 0.000794 0.001042 0.000131 -0.000330 -0.000074 18 O -0.307451 0.015173 0.051601 0.008512 -0.037052 -0.007120 19 O -0.107289 0.002469 0.007451 -0.002473 0.014586 -0.002456 20 H 0.023260 0.006002 -0.002288 0.000122 0.001420 -0.000146 13 14 15 16 17 18 1 H 0.000637 -0.000823 -0.007423 -0.000465 0.000088 0.000273 2 C 0.000836 -0.001269 0.042186 0.000620 -0.005455 0.000464 3 H 0.000465 -0.000001 0.010539 -0.001055 -0.000741 0.005907 4 H -0.000176 0.000112 0.027148 -0.000671 -0.001764 -0.003032 5 C 0.000461 0.003921 -0.244711 -0.150232 0.023046 0.045330 6 H 0.000188 0.000353 -0.123645 0.037718 0.013758 0.044725 7 C -0.002227 -0.024871 0.100781 0.059994 -0.007931 -0.307451 8 H 0.001393 -0.007756 0.062004 -0.017668 0.000794 0.015173 9 C -0.026070 0.005858 0.019392 -0.011460 0.001042 0.051601 10 H -0.007648 -0.002179 0.005947 -0.003687 0.000131 0.008512 11 C 0.419739 0.374035 -0.007195 0.004620 -0.000330 -0.037052 12 H -0.005682 0.008634 -0.000960 0.000373 -0.000074 -0.007120 13 H 0.360261 -0.002094 -0.000436 0.000169 0.000005 0.000293 14 H -0.002094 0.345928 -0.000465 0.000275 -0.000040 0.006706 15 O -0.000436 -0.000465 8.820547 -0.168507 -0.000053 -0.009236 16 O 0.000169 0.000275 -0.168507 8.360823 0.182610 -0.012064 17 H 0.000005 -0.000040 -0.000053 0.182610 0.660555 0.003972 18 O 0.000293 0.006706 -0.009236 -0.012064 0.003972 8.875488 19 O 0.001277 0.000090 0.018556 -0.015608 0.002010 -0.230491 20 H -0.000117 0.001160 -0.000658 -0.015950 -0.005849 0.019591 19 20 1 H 0.000249 0.001052 2 C -0.006696 0.003748 3 H -0.000952 -0.000698 4 H 0.000898 -0.000110 5 C 0.020417 -0.006343 6 H -0.022840 -0.001809 7 C -0.107289 0.023260 8 H 0.002469 0.006002 9 C 0.007451 -0.002288 10 H -0.002473 0.000122 11 C 0.014586 0.001420 12 H -0.002456 -0.000146 13 H 0.001277 -0.000117 14 H 0.000090 0.001160 15 O 0.018556 -0.000658 16 O -0.015608 -0.015950 17 H 0.002010 -0.005849 18 O -0.230491 0.019591 19 O 8.600615 0.149654 20 H 0.149654 0.575077 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002192 0.007959 -0.001350 -0.000002 -0.003513 -0.002178 2 C 0.007959 0.038155 0.002209 -0.006200 -0.021771 -0.002073 3 H -0.001350 0.002209 -0.001011 0.000987 -0.000358 -0.000590 4 H -0.000002 -0.006200 0.000987 0.002360 0.001328 0.001308 5 C -0.003513 -0.021771 -0.000358 0.001328 0.030458 0.002005 6 H -0.002178 -0.002073 -0.000590 0.001308 0.002005 -0.005683 7 C 0.004030 0.014522 -0.000469 -0.003217 -0.009154 0.002809 8 H 0.000573 0.006958 -0.001976 -0.000131 -0.014118 -0.000772 9 C -0.004093 -0.021047 0.001468 0.005071 0.015459 0.004902 10 H -0.001369 -0.004838 -0.000344 0.000246 0.006017 -0.000340 11 C 0.001301 0.001946 -0.000306 -0.000523 -0.004101 -0.001892 12 H 0.000067 -0.000518 -0.000053 -0.000018 0.000592 -0.000045 13 H 0.000537 0.000764 0.000012 -0.000054 -0.000887 -0.000222 14 H -0.000458 -0.000370 -0.000012 0.000035 0.000320 0.000157 15 O -0.000218 -0.001488 -0.000016 0.000641 0.000953 0.000433 16 O -0.000164 -0.000519 -0.000043 0.000232 0.000032 0.000113 17 H 0.000121 0.000569 0.000034 -0.000135 -0.000662 -0.000155 18 O -0.001179 -0.003573 0.000153 0.000378 0.011191 0.000756 19 O 0.000267 0.000758 -0.000024 -0.000074 -0.003957 -0.000882 20 H 0.000079 0.000408 -0.000008 -0.000038 0.000976 -0.000188 7 8 9 10 11 12 1 H 0.004030 0.000573 -0.004093 -0.001369 0.001301 0.000067 2 C 0.014522 0.006958 -0.021047 -0.004838 0.001946 -0.000518 3 H -0.000469 -0.001976 0.001468 -0.000344 -0.000306 -0.000053 4 H -0.003217 -0.000131 0.005071 0.000246 -0.000523 -0.000018 5 C -0.009154 -0.014118 0.015459 0.006017 -0.004101 0.000592 6 H 0.002809 -0.000772 0.004902 -0.000340 -0.001892 -0.000045 7 C -0.049339 0.033584 -0.065987 0.016131 0.038390 0.007300 8 H 0.033584 0.049752 -0.046261 0.002355 0.006356 0.000382 9 C -0.065987 -0.046261 1.371519 -0.049266 -0.126876 -0.021202 10 H 0.016131 0.002355 -0.049266 -0.067017 0.005609 0.000630 11 C 0.038390 0.006356 -0.126876 0.005609 -0.019741 0.007137 12 H 0.007300 0.000382 -0.021202 0.000630 0.007137 0.000534 13 H 0.003790 0.000130 -0.005790 -0.002047 0.010604 0.003769 14 H -0.004300 -0.000916 -0.000646 0.001273 0.009232 0.000213 15 O -0.000949 -0.001747 0.001579 -0.000313 -0.000297 -0.000090 16 O -0.000549 0.000095 0.000709 0.000157 -0.000127 0.000008 17 H 0.000367 0.000097 -0.000146 -0.000092 0.000042 0.000003 18 O -0.027136 -0.016377 -0.002466 -0.005005 -0.000896 0.000488 19 O 0.005148 0.002902 -0.000553 0.002015 0.000529 -0.000143 20 H -0.000837 0.000169 0.001553 -0.000198 -0.000359 -0.000005 13 14 15 16 17 18 1 H 0.000537 -0.000458 -0.000218 -0.000164 0.000121 -0.001179 2 C 0.000764 -0.000370 -0.001488 -0.000519 0.000569 -0.003573 3 H 0.000012 -0.000012 -0.000016 -0.000043 0.000034 0.000153 4 H -0.000054 0.000035 0.000641 0.000232 -0.000135 0.000378 5 C -0.000887 0.000320 0.000953 0.000032 -0.000662 0.011191 6 H -0.000222 0.000157 0.000433 0.000113 -0.000155 0.000756 7 C 0.003790 -0.004300 -0.000949 -0.000549 0.000367 -0.027136 8 H 0.000130 -0.000916 -0.001747 0.000095 0.000097 -0.016377 9 C -0.005790 -0.000646 0.001579 0.000709 -0.000146 -0.002466 10 H -0.002047 0.001273 -0.000313 0.000157 -0.000092 -0.005005 11 C 0.010604 0.009232 -0.000297 -0.000127 0.000042 -0.000896 12 H 0.003769 0.000213 -0.000090 0.000008 0.000003 0.000488 13 H 0.010790 -0.007022 -0.000028 -0.000010 0.000006 -0.000550 14 H -0.007022 0.046308 0.000080 -0.000021 -0.000007 0.002428 15 O -0.000028 0.000080 -0.000472 0.000412 -0.000306 0.001048 16 O -0.000010 -0.000021 0.000412 0.000824 -0.000419 -0.000017 17 H 0.000006 -0.000007 -0.000306 -0.000419 0.000476 -0.000109 18 O -0.000550 0.002428 0.001048 -0.000017 -0.000109 0.084691 19 O 0.000126 -0.000812 -0.000358 0.000255 0.000040 -0.000398 20 H 0.000026 -0.000092 -0.000039 -0.000482 0.000165 -0.000248 19 20 1 H 0.000267 0.000079 2 C 0.000758 0.000408 3 H -0.000024 -0.000008 4 H -0.000074 -0.000038 5 C -0.003957 0.000976 6 H -0.000882 -0.000188 7 C 0.005148 -0.000837 8 H 0.002902 0.000169 9 C -0.000553 0.001553 10 H 0.002015 -0.000198 11 C 0.000529 -0.000359 12 H -0.000143 -0.000005 13 H 0.000126 0.000026 14 H -0.000812 -0.000092 15 O -0.000358 -0.000039 16 O 0.000255 -0.000482 17 H 0.000040 0.000165 18 O -0.000398 -0.000248 19 O -0.001292 0.002256 20 H 0.002256 -0.001282 Mulliken charges and spin densities: 1 2 1 H 0.322972 -0.001782 2 C -1.176720 0.011852 3 H 0.246654 -0.001698 4 H 0.220260 0.002195 5 C 0.786992 0.010810 6 H 0.336481 -0.002539 7 C 0.582913 -0.035868 8 H 0.363730 0.021055 9 C -0.566169 1.057925 10 H 0.402311 -0.096394 11 C -1.016971 -0.073973 12 H 0.253985 -0.000953 13 H 0.258727 0.013944 14 H 0.292426 0.045391 15 O -0.543812 -0.001174 16 O -0.249834 0.000485 17 H 0.134227 -0.000112 18 O -0.471588 0.043180 19 O -0.429466 0.005801 20 H 0.252882 0.001856 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386833 0.010567 5 C 1.123473 0.008271 7 C 0.946643 -0.014813 9 C -0.163857 0.961531 11 C -0.211834 -0.015592 15 O -0.543812 -0.001174 16 O -0.115608 0.000373 18 O -0.471588 0.043180 19 O -0.176584 0.007658 Electronic spatial extent (au): = 1348.1764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2064 Y= 2.3736 Z= 1.9267 Tot= 3.2866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3542 YY= -56.6963 ZZ= -54.2153 XY= -3.6184 XZ= 5.3216 YZ= -1.6659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7344 YY= -3.6077 ZZ= -1.1267 XY= -3.6184 XZ= 5.3216 YZ= -1.6659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6852 YYY= -9.6839 ZZZ= -1.0052 XYY= 14.3642 XXY= -11.4137 XXZ= 14.0014 XZZ= 6.1091 YZZ= -1.9701 YYZ= 3.0659 XYZ= -4.6003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.0107 YYYY= -574.5634 ZZZZ= -134.0640 XXXY= -31.0477 XXXZ= 35.0169 YYYX= -11.9028 YYYZ= -7.2045 ZZZX= 4.2640 ZZZY= -5.6187 XXYY= -257.8057 XXZZ= -185.6506 YYZZ= -116.1571 XXYZ= -6.3960 YYXZ= 5.9277 ZZXY= -6.3736 N-N= 5.103245741597D+02 E-N=-2.188147340377D+03 KE= 4.949948847129D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00095 4.25614 1.51870 1.41970 2 C(13) 0.00496 5.57327 1.98868 1.85904 3 H(1) -0.00002 -0.10792 -0.03851 -0.03600 4 H(1) 0.00065 2.90014 1.03484 0.96738 5 C(13) -0.00058 -0.65560 -0.23394 -0.21869 6 H(1) -0.00009 -0.42085 -0.15017 -0.14038 7 C(13) -0.01713 -19.25661 -6.87124 -6.42331 8 H(1) 0.01115 49.85573 17.78976 16.63008 9 C(13) 0.03875 43.56645 15.54559 14.53220 10 H(1) -0.01245 -55.63849 -19.85320 -18.55900 11 C(13) -0.02615 -29.40111 -10.49105 -9.80715 12 H(1) 0.00807 36.04972 12.86344 12.02489 13 H(1) 0.00626 27.97379 9.98174 9.33105 14 H(1) 0.02946 131.68016 46.98675 43.92377 15 O(17) -0.00024 0.14796 0.05280 0.04935 16 O(17) -0.00007 0.04454 0.01589 0.01486 17 H(1) -0.00002 -0.06974 -0.02488 -0.02326 18 O(17) 0.04444 -26.93935 -9.61263 -8.98600 19 O(17) 0.00428 -2.59262 -0.92511 -0.86480 20 H(1) -0.00005 -0.24564 -0.08765 -0.08194 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005377 0.003092 -0.008468 2 Atom 0.012771 -0.005923 -0.006848 3 Atom 0.002680 -0.001099 -0.001581 4 Atom 0.002963 -0.001072 -0.001891 5 Atom 0.013750 -0.005866 -0.007885 6 Atom 0.009265 -0.005285 -0.003980 7 Atom 0.008277 -0.009998 0.001721 8 Atom -0.000960 -0.006402 0.007361 9 Atom -0.552472 0.883278 -0.330806 10 Atom -0.072639 0.008041 0.064598 11 Atom 0.003571 0.009682 -0.013253 12 Atom 0.003067 -0.007574 0.004508 13 Atom 0.017234 -0.009309 -0.007925 14 Atom 0.005312 0.003837 -0.009149 15 Atom -0.000479 -0.000746 0.001224 16 Atom 0.002376 -0.000337 -0.002039 17 Atom 0.001975 -0.000841 -0.001134 18 Atom -0.068706 0.104698 -0.035992 19 Atom -0.001807 0.008103 -0.006297 20 Atom 0.001340 0.001041 -0.002380 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009666 0.001109 0.002792 2 Atom 0.005078 -0.006015 -0.000203 3 Atom 0.004049 -0.002731 -0.001804 4 Atom 0.002822 0.000927 0.000583 5 Atom 0.000522 -0.001692 -0.002081 6 Atom -0.000445 0.005504 -0.000664 7 Atom 0.000059 -0.010714 0.005838 8 Atom -0.001849 -0.014505 0.001268 9 Atom -0.065871 0.025854 -0.563918 10 Atom 0.001990 0.013396 0.020601 11 Atom 0.007975 0.007342 -0.003972 12 Atom 0.002486 0.012170 0.004356 13 Atom -0.001323 -0.000561 -0.000652 14 Atom 0.011524 0.003190 0.000667 15 Atom 0.000109 0.002164 0.001881 16 Atom -0.001488 -0.000169 -0.000167 17 Atom -0.000831 0.000243 -0.000039 18 Atom -0.114639 -0.074347 0.125006 19 Atom -0.009825 -0.002102 0.001780 20 Atom -0.005152 0.001214 -0.001054 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -4.942 -1.763 -1.648 0.1422 -0.3227 0.9358 1 H(1) Bbb -0.0050 -2.680 -0.956 -0.894 -0.6609 0.6729 0.3324 Bcc 0.0143 7.622 2.720 2.542 0.7369 0.6657 0.1176 Baa -0.0092 -1.231 -0.439 -0.411 0.3327 -0.4682 0.8186 2 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 -0.0647 0.8547 0.5151 Bcc 0.0156 2.094 0.747 0.699 0.9408 0.2243 -0.2540 Baa -0.0037 -1.964 -0.701 -0.655 -0.5173 0.8537 0.0608 3 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 0.3484 0.1452 0.9261 Bcc 0.0066 3.507 1.251 1.170 0.7817 0.5002 -0.3725 Baa -0.0025 -1.356 -0.484 -0.452 -0.4218 0.8860 -0.1924 4 H(1) Bbb -0.0021 -1.097 -0.391 -0.366 -0.2341 0.0986 0.9672 Bcc 0.0046 2.453 0.875 0.818 0.8759 0.4530 0.1658 Baa -0.0092 -1.241 -0.443 -0.414 0.0511 0.5177 0.8540 5 C(13) Bbb -0.0047 -0.625 -0.223 -0.209 -0.0715 0.8548 -0.5139 Bcc 0.0139 1.866 0.666 0.622 0.9961 0.0348 -0.0807 Baa -0.0062 -3.316 -1.183 -1.106 -0.2851 0.4629 0.8393 6 H(1) Bbb -0.0051 -2.701 -0.964 -0.901 0.1903 0.8856 -0.4237 Bcc 0.0113 6.018 2.147 2.007 0.9394 -0.0389 0.3405 Baa -0.0135 -1.808 -0.645 -0.603 -0.2455 0.8342 -0.4937 7 C(13) Bbb -0.0032 -0.428 -0.153 -0.143 0.5752 0.5354 0.6185 Bcc 0.0167 2.236 0.798 0.746 0.7803 -0.1321 -0.6113 Baa -0.0120 -6.394 -2.281 -2.133 0.7973 0.1302 0.5893 8 H(1) Bbb -0.0065 -3.463 -1.236 -1.155 -0.0533 0.9878 -0.1462 Bcc 0.0185 9.856 3.517 3.288 -0.6012 0.0852 0.7946 Baa -0.5555 -74.541 -26.598 -24.864 0.9991 0.0419 -0.0098 9 C(13) Bbb -0.5523 -74.116 -26.446 -24.722 -0.0062 0.3654 0.9308 Bcc 1.1078 148.657 53.045 49.587 -0.0426 0.9299 -0.3653 Baa -0.0739 -39.448 -14.076 -13.158 0.9954 0.0000 -0.0963 10 H(1) Bbb 0.0014 0.746 0.266 0.249 -0.0294 0.9522 -0.3041 Bcc 0.0725 38.702 13.810 12.909 0.0916 0.3056 0.9478 Baa -0.0177 -2.369 -0.845 -0.790 -0.3978 0.2445 0.8843 11 C(13) Bbb 0.0025 0.329 0.118 0.110 0.7103 -0.5279 0.4655 Bcc 0.0152 2.040 0.728 0.680 0.5807 0.8133 0.0363 Baa -0.0096 -5.139 -1.834 -1.714 0.4057 0.7150 -0.5694 12 H(1) Bbb -0.0073 -3.904 -1.393 -1.302 -0.6260 0.6713 0.3969 Bcc 0.0169 9.043 3.227 3.017 0.6660 0.1954 0.7199 Baa -0.0096 -5.146 -1.836 -1.716 0.0534 0.9278 0.3692 13 H(1) Bbb -0.0077 -4.091 -1.460 -1.364 0.0013 -0.3698 0.9291 Bcc 0.0173 9.236 3.296 3.081 0.9986 -0.0491 -0.0209 Baa -0.0103 -5.498 -1.962 -1.834 -0.3771 0.2654 0.8873 14 H(1) Bbb -0.0061 -3.266 -1.165 -1.089 -0.5695 0.6891 -0.4481 Bcc 0.0164 8.764 3.127 2.923 0.7304 0.6743 0.1087 Baa -0.0026 0.190 0.068 0.063 -0.5721 -0.5631 0.5964 15 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.6775 0.7343 0.0433 Bcc 0.0034 -0.243 -0.087 -0.081 0.4623 0.3792 0.8015 Baa -0.0021 0.151 0.054 0.050 0.0954 0.1749 0.9799 16 O(17) Bbb -0.0009 0.069 0.025 0.023 0.3919 0.8983 -0.1985 Bcc 0.0030 -0.220 -0.078 -0.073 0.9150 -0.4030 -0.0172 Baa -0.0012 -0.619 -0.221 -0.206 -0.1401 -0.2482 0.9585 17 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 0.2333 0.9326 0.2756 Bcc 0.0022 1.184 0.423 0.395 0.9623 -0.2622 0.0728 Baa -0.1309 9.471 3.379 3.159 0.8841 0.2082 0.4184 18 O(17) Bbb -0.1076 7.784 2.778 2.597 -0.2311 -0.5833 0.7787 Bcc 0.2385 -17.255 -6.157 -5.756 -0.4062 0.7851 0.4676 Baa -0.0083 0.600 0.214 0.200 0.7860 0.4220 0.4518 19 O(17) Bbb -0.0062 0.448 0.160 0.149 -0.3278 -0.3352 0.8833 Bcc 0.0145 -1.048 -0.374 -0.350 -0.5242 0.8423 0.1252 Baa -0.0040 -2.118 -0.756 -0.707 0.7026 0.7084 -0.0668 20 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 -0.0785 0.1705 0.9822 Bcc 0.0066 3.538 1.262 1.180 0.7072 -0.6849 0.1754 --------------------------------------------------------------------------------- 1\1\GINC-NODE348\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.11908761 12,2.6934238602,-0.6419131055\C,-0.7779475588,2.2827065777,-0.18188771 18\H,-0.8107867585,2.6136380544,0.8565190332\H,-1.6507408887,2.6752668 024,-0.6998063597\C,-0.7534735261,0.7662930076,-0.2495923424\H,-0.8150 148105,0.4301842285,-1.2877952764\C,0.5172088122,0.2031571859,0.399910 416\H,0.592099773,0.6144887421,1.4146152915\C,1.7392348754,0.525775373 8,-0.382506615\H,1.6336768674,0.8303678987,-1.4163435062\C,3.073632405 ,0.1215286295,0.1178025564\H,3.1503658351,0.2517560031,1.1993580379\H, 3.8724844948,0.6865218945,-0.3618104499\H,3.2581911448,-0.941344999,-0 .080355758\O,-1.9347620725,0.3479067288,0.4294074424\O,-2.2910055007,- 0.9658242228,0.0062649747\H,-3.0785288227,-0.7854315969,-0.5164625645\ O,0.4234472129,-1.1918619049,0.6987811287\O,0.3197222718,-1.9227244957 ,-0.5190248019\H,-0.6419523651,-2.0063197679,-0.5822813897\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8359325\S2=0.754756\S2-1=0.\S2A=0.750 017\RMSD=5.351e-09\RMSF=3.651e-06\Dipole=-0.4450825,0.9301269,-0.78021 08\Quadrupole=3.7059938,-2.7974547,-0.908539,2.5792328,3.9242153,1.150 3619\PG=C01 [X(C5H11O4)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 2 days 20 hours 17 minutes 35.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 07:02:37 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-15-p266.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.1190876112,2.6934238602,-0.6419131055 C,0,-0.7779475588,2.2827065777,-0.1818877118 H,0,-0.8107867585,2.6136380544,0.8565190332 H,0,-1.6507408887,2.6752668024,-0.6998063597 C,0,-0.7534735261,0.7662930076,-0.2495923424 H,0,-0.8150148105,0.4301842285,-1.2877952764 C,0,0.5172088122,0.2031571859,0.399910416 H,0,0.592099773,0.6144887421,1.4146152915 C,0,1.7392348754,0.5257753738,-0.382506615 H,0,1.6336768674,0.8303678987,-1.4163435062 C,0,3.073632405,0.1215286295,0.1178025564 H,0,3.1503658351,0.2517560031,1.1993580379 H,0,3.8724844948,0.6865218945,-0.3618104499 H,0,3.2581911448,-0.941344999,-0.080355758 O,0,-1.9347620725,0.3479067288,0.4294074424 O,0,-2.2910055007,-0.9658242228,0.0062649747 H,0,-3.0785288227,-0.7854315969,-0.5164625645 O,0,0.4234472129,-1.1918619049,0.6987811287 O,0,0.3197222718,-1.9227244957,-0.5190248019 H,0,-0.6419523651,-2.0063197679,-0.5822813897 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.093 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5341 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4253 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4865 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4298 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4813 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0968 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4254 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9623 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4241 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9674 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.226 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8869 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1662 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6405 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.2504 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6128 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4031 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.1694 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.9871 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6273 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.3955 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.1496 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.0822 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.2351 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 113.0997 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4396 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 100.1891 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.0678 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.9082 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.2352 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.1432 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4227 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7304 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.7937 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.818 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.419 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.4317 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.6487 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.1288 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.0729 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 99.9435 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -65.9054 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 55.9896 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 177.4708 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 174.7123 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -63.3927 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 58.0885 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 54.5299 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.4249 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -62.0939 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 53.5552 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -68.4741 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 163.528 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 175.9003 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 53.871 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -74.1269 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -63.6419 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 174.3288 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 46.3309 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 157.8932 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 39.9002 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -81.2693 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -17.9006 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 177.1363 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -138.5778 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 56.4591 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 110.6413 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -54.3218 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 65.378 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -179.8187 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -62.7069 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -39.3916 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -161.3556 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 78.8887 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 155.6804 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 33.7164 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -86.0393 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -108.9161 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -94.8937 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 0.119088 2.693424 -0.641913 2 6 0 -0.777948 2.282707 -0.181888 3 1 0 -0.810787 2.613638 0.856519 4 1 0 -1.650741 2.675267 -0.699806 5 6 0 -0.753474 0.766293 -0.249592 6 1 0 -0.815015 0.430184 -1.287795 7 6 0 0.517209 0.203157 0.399910 8 1 0 0.592100 0.614489 1.414615 9 6 0 1.739235 0.525775 -0.382507 10 1 0 1.633677 0.830368 -1.416344 11 6 0 3.073632 0.121529 0.117803 12 1 0 3.150366 0.251756 1.199358 13 1 0 3.872484 0.686522 -0.361810 14 1 0 3.258191 -0.941345 -0.080356 15 8 0 -1.934762 0.347907 0.429407 16 8 0 -2.291006 -0.965824 0.006265 17 1 0 -3.078529 -0.785432 -0.516463 18 8 0 0.423447 -1.191862 0.698781 19 8 0 0.319722 -1.922724 -0.519025 20 1 0 -0.641952 -2.006320 -0.582281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088570 0.000000 3 H 1.765313 1.090359 0.000000 4 H 1.770868 1.088169 1.769596 0.000000 5 C 2.151537 1.518122 2.153938 2.156841 0.000000 6 H 2.532186 2.157833 3.060322 2.466691 1.092988 7 C 2.728612 2.518024 2.789710 3.467089 1.534148 8 H 2.962266 2.684921 2.505227 3.707819 2.145507 9 C 2.718615 3.076242 3.520932 4.026528 2.507810 10 H 2.522836 3.073939 3.784357 3.834642 2.657800 11 C 3.990131 4.426643 4.673866 5.432289 3.898389 12 H 4.305888 4.632952 4.624582 5.703583 4.195732 13 H 4.265454 4.920030 5.208755 5.880082 4.628006 14 H 4.835376 5.166743 5.483814 6.128720 4.363270 15 O 3.296586 2.335670 2.565011 2.602383 1.425318 16 O 4.429309 3.588551 3.965669 3.763777 2.330171 17 H 4.726830 3.849427 4.310616 3.748150 2.808016 18 O 4.121352 3.780417 4.003754 4.605756 2.473646 19 O 4.622140 4.359380 4.873270 5.005690 2.907775 20 H 4.761337 4.309821 4.841762 4.790482 2.794727 6 7 8 9 10 6 H 0.000000 7 C 2.162108 0.000000 8 H 3.052370 1.097464 0.000000 9 C 2.711619 1.486475 2.133878 0.000000 10 H 2.484504 2.222312 3.024205 1.082930 0.000000 11 C 4.146390 2.573237 2.843016 1.481331 2.220254 12 H 4.684230 2.752271 2.592805 2.137445 3.078479 13 H 4.784956 3.474440 3.731193 2.139398 2.478909 14 H 4.464304 3.008908 3.429811 2.133299 2.750068 15 O 2.051679 2.456417 2.725203 3.766842 4.046396 16 O 2.408730 3.067172 3.576749 4.314957 4.544585 17 H 2.682568 3.840101 4.377482 4.994803 5.062161 18 O 2.848036 1.429753 1.950324 2.418834 3.166674 19 O 2.723016 2.324396 3.201657 2.833515 3.179807 20 H 2.542489 2.681444 3.518397 3.481590 3.731078 11 12 13 14 15 11 C 0.000000 12 H 1.092067 0.000000 13 H 1.089684 1.774183 0.000000 14 H 1.096827 1.752936 1.762533 0.000000 15 O 5.023182 5.143986 5.870673 5.374829 0.000000 16 O 5.474862 5.702148 6.391740 5.549927 1.425429 17 H 6.250916 6.543617 7.106838 6.353622 1.867439 18 O 3.014301 3.125811 4.068051 2.950523 2.829240 19 O 3.488344 3.961534 4.410783 3.128919 3.337363 20 H 4.338597 4.759708 5.261192 4.073969 2.870062 16 17 18 19 20 16 O 0.000000 17 H 0.962278 0.000000 18 O 2.810503 3.729053 0.000000 19 O 2.829750 3.583511 1.424068 0.000000 20 H 2.036761 2.726134 1.854599 0.967372 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 -0.023475 2.702753 0.589681 2 6 0 0.860037 2.251495 0.141622 3 1 0 0.904957 2.555519 -0.904530 4 1 0 1.744723 2.627690 0.651444 5 6 0 0.785451 0.738837 0.246485 6 1 0 0.834689 0.426523 1.292744 7 6 0 -0.502388 0.202090 -0.391467 8 1 0 -0.562512 0.590581 -1.416108 9 6 0 -1.713986 0.583968 0.380417 10 1 0 -1.599605 0.910255 1.406668 11 6 0 -3.060431 0.211746 -0.112411 12 1 0 -3.131599 0.317787 -1.196985 13 1 0 -3.840744 0.814395 0.351633 14 1 0 -3.280193 -0.839269 0.111420 15 8 0 1.953056 0.265158 -0.419741 16 8 0 2.265267 -1.048796 0.036216 17 1 0 3.057722 -0.881658 0.555888 18 8 0 -0.454380 -1.202192 -0.655818 19 8 0 -0.376214 -1.905898 0.579762 20 1 0 0.582106 -2.019569 0.646921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1969278 1.2709639 0.8881701 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 510.3362347667 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 = 510.3245741597 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-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-15-p266.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 = 0.7548 S= 0.5024 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) = -497.835932539 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.83753558D+02 **** Warning!!: The largest beta MO coefficient is 0.92060150D+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= 6.35D+01 9.48D-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= 8.22D+00 2.40D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.40D-01 8.24D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.60D-03 1.65D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.96D-05 1.06D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.79D-07 8.43D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-08 9.03D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.66D-11 9.42D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-12 6.82D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 7.56D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.14D-15 4.71D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 1.19D-08. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.06D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 83.80 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 -- -19.32792 -19.32504 -19.30378 -19.29258 -10.35209 Alpha occ. eigenvalues -- -10.34287 -10.30015 -10.29102 -10.27863 -1.25174 Alpha occ. eigenvalues -- -1.22373 -1.04040 -1.00258 -0.89389 -0.85631 Alpha occ. eigenvalues -- -0.78491 -0.71386 -0.68358 -0.64787 -0.60874 Alpha occ. eigenvalues -- -0.60037 -0.56845 -0.56262 -0.52865 -0.52688 Alpha occ. eigenvalues -- -0.50123 -0.49372 -0.48764 -0.47886 -0.46866 Alpha occ. eigenvalues -- -0.44934 -0.43478 -0.40294 -0.38028 -0.37220 Alpha occ. eigenvalues -- -0.34835 -0.28473 Alpha virt. eigenvalues -- 0.02514 0.03199 0.03813 0.03940 0.05317 Alpha virt. eigenvalues -- 0.05458 0.05808 0.06177 0.06963 0.07589 Alpha virt. eigenvalues -- 0.07937 0.09038 0.09675 0.10466 0.11436 Alpha virt. eigenvalues -- 0.11502 0.11846 0.12025 0.12521 0.13068 Alpha virt. eigenvalues -- 0.13252 0.14146 0.14180 0.15042 0.15230 Alpha virt. eigenvalues -- 0.15728 0.16010 0.16565 0.16907 0.17167 Alpha virt. eigenvalues -- 0.17987 0.19278 0.19531 0.20084 0.20686 Alpha virt. eigenvalues -- 0.20863 0.21835 0.22695 0.23041 0.23192 Alpha virt. eigenvalues -- 0.23546 0.23970 0.24690 0.24768 0.25699 Alpha virt. eigenvalues -- 0.25998 0.26983 0.26998 0.27972 0.28122 Alpha virt. eigenvalues -- 0.28851 0.29338 0.29992 0.30650 0.30862 Alpha virt. eigenvalues -- 0.31095 0.32125 0.32282 0.32672 0.33024 Alpha virt. eigenvalues -- 0.33755 0.34409 0.34812 0.35351 0.35634 Alpha virt. eigenvalues -- 0.36467 0.36731 0.37252 0.37758 0.38267 Alpha virt. eigenvalues -- 0.38669 0.39282 0.39670 0.39932 0.40587 Alpha virt. eigenvalues -- 0.40706 0.41159 0.41593 0.42047 0.42487 Alpha virt. eigenvalues -- 0.42944 0.43525 0.44634 0.44883 0.45016 Alpha virt. eigenvalues -- 0.45265 0.45722 0.45902 0.46421 0.46983 Alpha virt. eigenvalues -- 0.47439 0.48026 0.48382 0.49139 0.49579 Alpha virt. eigenvalues -- 0.50025 0.51072 0.51690 0.51838 0.52398 Alpha virt. eigenvalues -- 0.53203 0.53336 0.54187 0.54751 0.55143 Alpha virt. eigenvalues -- 0.55995 0.56758 0.57287 0.57417 0.57850 Alpha virt. eigenvalues -- 0.58129 0.58931 0.59562 0.59912 0.60773 Alpha virt. eigenvalues -- 0.61695 0.63342 0.63561 0.63831 0.65555 Alpha virt. eigenvalues -- 0.66327 0.66711 0.66979 0.67647 0.68140 Alpha virt. eigenvalues -- 0.69755 0.71136 0.71979 0.73172 0.73615 Alpha virt. eigenvalues -- 0.74538 0.74616 0.75432 0.75756 0.76301 Alpha virt. eigenvalues -- 0.77116 0.77665 0.78810 0.78941 0.79393 Alpha virt. eigenvalues -- 0.79916 0.81264 0.81588 0.82963 0.83079 Alpha virt. eigenvalues -- 0.84126 0.84215 0.85015 0.85470 0.86080 Alpha virt. eigenvalues -- 0.86359 0.86604 0.88040 0.88664 0.89077 Alpha virt. eigenvalues -- 0.89175 0.90755 0.91004 0.91835 0.92413 Alpha virt. eigenvalues -- 0.92830 0.93125 0.94259 0.94760 0.95548 Alpha virt. eigenvalues -- 0.95795 0.96661 0.97384 0.97753 0.98705 Alpha virt. eigenvalues -- 0.98766 0.99834 1.00414 1.00833 1.01134 Alpha virt. eigenvalues -- 1.02899 1.03774 1.04178 1.04542 1.05150 Alpha virt. eigenvalues -- 1.05446 1.06292 1.06718 1.07217 1.07492 Alpha virt. eigenvalues -- 1.08953 1.09315 1.09687 1.10492 1.11187 Alpha virt. eigenvalues -- 1.12149 1.13302 1.13629 1.14234 1.14643 Alpha virt. eigenvalues -- 1.15148 1.15588 1.15938 1.17253 1.17905 Alpha virt. eigenvalues -- 1.18226 1.19520 1.19880 1.20909 1.21576 Alpha virt. eigenvalues -- 1.22280 1.23513 1.24099 1.24943 1.25654 Alpha virt. eigenvalues -- 1.26201 1.27366 1.27498 1.28571 1.29513 Alpha virt. eigenvalues -- 1.30430 1.30623 1.31895 1.32794 1.33531 Alpha virt. eigenvalues -- 1.34500 1.35751 1.35994 1.36678 1.37313 Alpha virt. eigenvalues -- 1.37630 1.38756 1.39114 1.40529 1.40722 Alpha virt. eigenvalues -- 1.41192 1.43010 1.43421 1.44730 1.44747 Alpha virt. eigenvalues -- 1.45521 1.46630 1.46930 1.48166 1.48739 Alpha virt. eigenvalues -- 1.50261 1.50851 1.51887 1.52463 1.53381 Alpha virt. eigenvalues -- 1.54279 1.54961 1.56168 1.56225 1.56842 Alpha virt. eigenvalues -- 1.57514 1.57645 1.59071 1.59884 1.60771 Alpha virt. eigenvalues -- 1.61557 1.61878 1.62516 1.63564 1.63785 Alpha virt. eigenvalues -- 1.64414 1.64675 1.66350 1.66661 1.67174 Alpha virt. eigenvalues -- 1.68531 1.69311 1.70087 1.71055 1.71826 Alpha virt. eigenvalues -- 1.72991 1.73938 1.74801 1.74840 1.75631 Alpha virt. eigenvalues -- 1.76666 1.76956 1.78320 1.79604 1.80245 Alpha virt. eigenvalues -- 1.81709 1.82475 1.83446 1.84288 1.84462 Alpha virt. eigenvalues -- 1.85497 1.86692 1.87278 1.87615 1.88502 Alpha virt. eigenvalues -- 1.90523 1.90589 1.90940 1.92509 1.92899 Alpha virt. eigenvalues -- 1.94695 1.96601 1.97344 1.97712 2.00217 Alpha virt. eigenvalues -- 2.01072 2.01306 2.02817 2.03457 2.03986 Alpha virt. eigenvalues -- 2.05062 2.07306 2.07995 2.09121 2.10026 Alpha virt. eigenvalues -- 2.11127 2.11770 2.12347 2.12968 2.13324 Alpha virt. eigenvalues -- 2.14968 2.17709 2.18769 2.19769 2.20045 Alpha virt. eigenvalues -- 2.21118 2.21722 2.23148 2.23970 2.26110 Alpha virt. eigenvalues -- 2.27610 2.27837 2.28360 2.30811 2.30950 Alpha virt. eigenvalues -- 2.31736 2.32777 2.33868 2.36608 2.36719 Alpha virt. eigenvalues -- 2.37046 2.38460 2.40134 2.40960 2.44615 Alpha virt. eigenvalues -- 2.45383 2.46965 2.47545 2.50440 2.52305 Alpha virt. eigenvalues -- 2.53891 2.55359 2.56907 2.59526 2.60865 Alpha virt. eigenvalues -- 2.61182 2.62797 2.66062 2.66470 2.68728 Alpha virt. eigenvalues -- 2.70303 2.72412 2.73685 2.75469 2.76690 Alpha virt. eigenvalues -- 2.77600 2.78559 2.79872 2.80934 2.84839 Alpha virt. eigenvalues -- 2.85713 2.86615 2.91030 2.92452 2.92941 Alpha virt. eigenvalues -- 2.94420 2.96296 2.97732 3.03308 3.03476 Alpha virt. eigenvalues -- 3.05944 3.07591 3.08418 3.09733 3.11753 Alpha virt. eigenvalues -- 3.13032 3.15113 3.15486 3.18432 3.19433 Alpha virt. eigenvalues -- 3.19864 3.20706 3.23066 3.24277 3.24799 Alpha virt. eigenvalues -- 3.25955 3.28313 3.30692 3.33098 3.33552 Alpha virt. eigenvalues -- 3.35245 3.37440 3.38520 3.39122 3.41006 Alpha virt. eigenvalues -- 3.42362 3.43102 3.44526 3.45164 3.46241 Alpha virt. eigenvalues -- 3.47609 3.48279 3.49726 3.50980 3.53182 Alpha virt. eigenvalues -- 3.54793 3.55297 3.58194 3.58560 3.59867 Alpha virt. eigenvalues -- 3.61147 3.61922 3.64024 3.64222 3.67027 Alpha virt. eigenvalues -- 3.68304 3.69106 3.69634 3.71413 3.72728 Alpha virt. eigenvalues -- 3.74460 3.75259 3.76283 3.77837 3.79594 Alpha virt. eigenvalues -- 3.80599 3.81814 3.83882 3.85364 3.86025 Alpha virt. eigenvalues -- 3.87288 3.88175 3.89743 3.91365 3.93561 Alpha virt. eigenvalues -- 3.93850 3.95304 3.97022 3.98025 3.99332 Alpha virt. eigenvalues -- 4.00620 4.02970 4.03165 4.04735 4.06387 Alpha virt. eigenvalues -- 4.08070 4.08971 4.09200 4.11861 4.12193 Alpha virt. eigenvalues -- 4.14683 4.15825 4.16411 4.16942 4.20130 Alpha virt. eigenvalues -- 4.21215 4.22195 4.24828 4.25257 4.26456 Alpha virt. eigenvalues -- 4.27284 4.27499 4.29318 4.30228 4.32198 Alpha virt. eigenvalues -- 4.32711 4.35293 4.36897 4.40453 4.40923 Alpha virt. eigenvalues -- 4.42401 4.43664 4.44333 4.45449 4.47642 Alpha virt. eigenvalues -- 4.49377 4.49870 4.50337 4.52196 4.53599 Alpha virt. eigenvalues -- 4.54890 4.57913 4.59311 4.59588 4.61997 Alpha virt. eigenvalues -- 4.62751 4.64387 4.65517 4.66027 4.67723 Alpha virt. eigenvalues -- 4.68695 4.69520 4.73562 4.75627 4.76145 Alpha virt. eigenvalues -- 4.76692 4.79785 4.81066 4.82048 4.84421 Alpha virt. eigenvalues -- 4.85063 4.85879 4.88446 4.89905 4.92811 Alpha virt. eigenvalues -- 4.95960 4.97564 4.98882 5.00619 5.01088 Alpha virt. eigenvalues -- 5.03689 5.05478 5.07203 5.08043 5.10815 Alpha virt. eigenvalues -- 5.12546 5.12822 5.14800 5.15842 5.16888 Alpha virt. eigenvalues -- 5.18751 5.19068 5.20590 5.21308 5.24256 Alpha virt. eigenvalues -- 5.25880 5.26628 5.27951 5.29185 5.30037 Alpha virt. eigenvalues -- 5.32049 5.34721 5.37179 5.39838 5.41692 Alpha virt. eigenvalues -- 5.45046 5.46007 5.48982 5.51654 5.54081 Alpha virt. eigenvalues -- 5.58371 5.61804 5.62849 5.65929 5.70125 Alpha virt. eigenvalues -- 5.72331 5.77327 5.78129 5.84086 5.84930 Alpha virt. eigenvalues -- 5.86448 5.93294 5.95606 5.96431 5.99363 Alpha virt. eigenvalues -- 5.99825 6.00796 6.05957 6.09772 6.17149 Alpha virt. eigenvalues -- 6.21523 6.26369 6.29776 6.32532 6.37135 Alpha virt. eigenvalues -- 6.40584 6.44477 6.45529 6.48859 6.50577 Alpha virt. eigenvalues -- 6.51628 6.54207 6.54747 6.57169 6.59457 Alpha virt. eigenvalues -- 6.60546 6.65610 6.66368 6.66982 6.73988 Alpha virt. eigenvalues -- 6.76178 6.78149 6.81642 6.84668 6.87563 Alpha virt. eigenvalues -- 6.90892 6.95726 6.97333 6.97989 7.00694 Alpha virt. eigenvalues -- 7.02356 7.02963 7.03139 7.06780 7.08958 Alpha virt. eigenvalues -- 7.12014 7.12736 7.13463 7.20232 7.22132 Alpha virt. eigenvalues -- 7.24659 7.31608 7.34307 7.45401 7.47541 Alpha virt. eigenvalues -- 7.50530 7.64493 7.67188 7.73485 7.75181 Alpha virt. eigenvalues -- 7.82116 7.85715 8.23216 8.27257 8.38918 Alpha virt. eigenvalues -- 8.40967 15.02877 15.33330 15.51657 15.87660 Alpha virt. eigenvalues -- 16.35922 17.17350 17.80549 18.34577 19.49015 Beta occ. eigenvalues -- -19.32792 -19.32505 -19.30227 -19.29255 -10.35207 Beta occ. eigenvalues -- -10.34365 -10.29089 -10.28907 -10.27931 -1.25163 Beta occ. eigenvalues -- -1.22169 -1.04006 -0.99997 -0.88292 -0.84694 Beta occ. eigenvalues -- -0.78263 -0.70775 -0.67210 -0.64733 -0.60361 Beta occ. eigenvalues -- -0.59686 -0.56565 -0.55595 -0.52657 -0.52424 Beta occ. eigenvalues -- -0.49434 -0.49035 -0.48100 -0.47225 -0.46726 Beta occ. eigenvalues -- -0.44710 -0.43153 -0.40250 -0.37995 -0.36835 Beta occ. eigenvalues -- -0.34615 Beta virt. eigenvalues -- 0.00712 0.02556 0.03400 0.03971 0.04103 Beta virt. eigenvalues -- 0.05485 0.05706 0.06005 0.06340 0.07135 Beta virt. eigenvalues -- 0.07792 0.08159 0.09095 0.09805 0.10555 Beta virt. eigenvalues -- 0.11576 0.11610 0.11991 0.12165 0.12690 Beta virt. eigenvalues -- 0.13226 0.13350 0.14279 0.14455 0.15166 Beta virt. eigenvalues -- 0.15447 0.15813 0.16234 0.16777 0.17119 Beta virt. eigenvalues -- 0.17249 0.18079 0.19397 0.19670 0.20290 Beta virt. eigenvalues -- 0.20768 0.21049 0.21937 0.22878 0.23223 Beta virt. eigenvalues -- 0.23287 0.23772 0.24216 0.24773 0.24931 Beta virt. eigenvalues -- 0.25812 0.26112 0.27078 0.27151 0.28167 Beta virt. eigenvalues -- 0.28293 0.29049 0.29440 0.30041 0.30748 Beta virt. eigenvalues -- 0.31114 0.31396 0.32288 0.32493 0.32826 Beta virt. eigenvalues -- 0.33144 0.33913 0.34530 0.35010 0.35525 Beta virt. eigenvalues -- 0.35856 0.36651 0.37005 0.37455 0.37867 Beta virt. eigenvalues -- 0.38344 0.38818 0.39329 0.39708 0.40079 Beta virt. eigenvalues -- 0.40853 0.40875 0.41296 0.41769 0.42177 Beta virt. eigenvalues -- 0.42548 0.43165 0.43615 0.45009 0.45090 Beta virt. eigenvalues -- 0.45158 0.45524 0.45803 0.45984 0.46483 Beta virt. eigenvalues -- 0.47032 0.47599 0.48142 0.48570 0.49269 Beta virt. eigenvalues -- 0.49641 0.50073 0.51254 0.51680 0.51944 Beta virt. eigenvalues -- 0.52437 0.53234 0.53365 0.54251 0.54894 Beta virt. eigenvalues -- 0.55226 0.56173 0.57025 0.57336 0.57471 Beta virt. eigenvalues -- 0.57882 0.58292 0.58962 0.59714 0.60026 Beta virt. eigenvalues -- 0.61079 0.61785 0.63382 0.63587 0.63917 Beta virt. eigenvalues -- 0.65650 0.66583 0.66725 0.67021 0.67676 Beta virt. eigenvalues -- 0.68095 0.69827 0.71229 0.71928 0.73304 Beta virt. eigenvalues -- 0.73690 0.74563 0.74744 0.75449 0.75901 Beta virt. eigenvalues -- 0.76289 0.77166 0.77692 0.78825 0.79034 Beta virt. eigenvalues -- 0.79487 0.79962 0.81314 0.81627 0.83027 Beta virt. eigenvalues -- 0.83120 0.84177 0.84460 0.85141 0.85536 Beta virt. eigenvalues -- 0.86204 0.86438 0.86771 0.88066 0.88661 Beta virt. eigenvalues -- 0.89151 0.89205 0.90754 0.91037 0.91852 Beta virt. eigenvalues -- 0.92554 0.93096 0.93228 0.94331 0.94792 Beta virt. eigenvalues -- 0.95700 0.96005 0.96770 0.97432 0.97803 Beta virt. eigenvalues -- 0.98717 0.98891 0.99858 1.00401 1.00946 Beta virt. eigenvalues -- 1.01200 1.03055 1.03862 1.04162 1.04613 Beta virt. eigenvalues -- 1.05147 1.05485 1.06355 1.06729 1.07299 Beta virt. eigenvalues -- 1.07620 1.08938 1.09312 1.09867 1.10500 Beta virt. eigenvalues -- 1.11210 1.12183 1.13454 1.13662 1.14246 Beta virt. eigenvalues -- 1.14667 1.15190 1.15554 1.15936 1.17250 Beta virt. eigenvalues -- 1.17936 1.18401 1.19514 1.19975 1.21026 Beta virt. eigenvalues -- 1.21584 1.22519 1.23605 1.24165 1.24911 Beta virt. eigenvalues -- 1.25668 1.26197 1.27470 1.27479 1.28590 Beta virt. eigenvalues -- 1.29727 1.30414 1.30764 1.31867 1.32743 Beta virt. eigenvalues -- 1.33499 1.34517 1.35749 1.36036 1.36791 Beta virt. eigenvalues -- 1.37359 1.37645 1.38892 1.39142 1.40589 Beta virt. eigenvalues -- 1.40709 1.41265 1.43035 1.43413 1.44815 Beta virt. eigenvalues -- 1.45065 1.45509 1.46639 1.47123 1.48311 Beta virt. eigenvalues -- 1.48972 1.50342 1.51077 1.52102 1.52522 Beta virt. eigenvalues -- 1.53432 1.54374 1.55057 1.56282 1.56351 Beta virt. eigenvalues -- 1.56943 1.57563 1.57689 1.59158 1.60025 Beta virt. eigenvalues -- 1.60827 1.61644 1.61977 1.62683 1.63610 Beta virt. eigenvalues -- 1.64006 1.64503 1.64855 1.66491 1.66689 Beta virt. eigenvalues -- 1.67333 1.68610 1.69504 1.70253 1.71180 Beta virt. eigenvalues -- 1.72360 1.73267 1.74015 1.74816 1.74994 Beta virt. eigenvalues -- 1.75743 1.76722 1.77042 1.78392 1.79768 Beta virt. eigenvalues -- 1.80266 1.81866 1.82640 1.83705 1.84347 Beta virt. eigenvalues -- 1.84606 1.85924 1.86932 1.87388 1.87675 Beta virt. eigenvalues -- 1.88731 1.90593 1.90686 1.91013 1.92680 Beta virt. eigenvalues -- 1.93117 1.94901 1.96752 1.97455 1.97789 Beta virt. eigenvalues -- 2.00416 2.01254 2.01488 2.03087 2.03591 Beta virt. eigenvalues -- 2.04310 2.05230 2.07505 2.08132 2.09314 Beta virt. eigenvalues -- 2.10174 2.11171 2.11901 2.12495 2.13170 Beta virt. eigenvalues -- 2.13552 2.15123 2.17947 2.18926 2.20044 Beta virt. eigenvalues -- 2.20217 2.21230 2.21805 2.23307 2.24195 Beta virt. eigenvalues -- 2.26146 2.27730 2.27895 2.28538 2.30947 Beta virt. eigenvalues -- 2.31283 2.32073 2.32904 2.34044 2.36750 Beta virt. eigenvalues -- 2.36964 2.37131 2.38546 2.40257 2.41098 Beta virt. eigenvalues -- 2.44755 2.45451 2.47240 2.47737 2.50793 Beta virt. eigenvalues -- 2.52377 2.53980 2.55405 2.57006 2.59675 Beta virt. eigenvalues -- 2.60997 2.61298 2.62925 2.66159 2.66680 Beta virt. eigenvalues -- 2.68844 2.70390 2.72701 2.73786 2.75587 Beta virt. eigenvalues -- 2.76817 2.78072 2.78841 2.80034 2.80990 Beta virt. eigenvalues -- 2.85092 2.85944 2.86870 2.91178 2.92552 Beta virt. eigenvalues -- 2.93088 2.94576 2.96535 2.98154 3.03482 Beta virt. eigenvalues -- 3.03563 3.06620 3.08022 3.08563 3.09970 Beta virt. eigenvalues -- 3.11948 3.13170 3.15699 3.16334 3.18840 Beta virt. eigenvalues -- 3.19774 3.20226 3.21365 3.23246 3.24571 Beta virt. eigenvalues -- 3.25090 3.26382 3.28625 3.31095 3.33451 Beta virt. eigenvalues -- 3.34014 3.35674 3.38041 3.38941 3.39464 Beta virt. eigenvalues -- 3.41500 3.42994 3.43850 3.44806 3.45285 Beta virt. eigenvalues -- 3.46654 3.47841 3.48762 3.49873 3.51091 Beta virt. eigenvalues -- 3.53661 3.55205 3.56544 3.58586 3.58844 Beta virt. eigenvalues -- 3.60604 3.61938 3.62444 3.64499 3.64576 Beta virt. eigenvalues -- 3.67235 3.68913 3.69616 3.70196 3.71867 Beta virt. eigenvalues -- 3.73193 3.74746 3.75640 3.76864 3.78621 Beta virt. eigenvalues -- 3.80469 3.81156 3.82429 3.84095 3.85863 Beta virt. eigenvalues -- 3.86824 3.87800 3.89084 3.90594 3.92317 Beta virt. eigenvalues -- 3.93687 3.94315 3.95440 3.97418 3.98311 Beta virt. eigenvalues -- 3.99948 4.01078 4.03127 4.03600 4.05066 Beta virt. eigenvalues -- 4.06767 4.08385 4.09198 4.09765 4.11960 Beta virt. eigenvalues -- 4.12399 4.15121 4.16135 4.16669 4.17241 Beta virt. eigenvalues -- 4.20389 4.21572 4.22343 4.25060 4.25699 Beta virt. eigenvalues -- 4.26512 4.27491 4.28101 4.29844 4.30521 Beta virt. eigenvalues -- 4.32516 4.33045 4.35517 4.37236 4.40617 Beta virt. eigenvalues -- 4.41231 4.42843 4.43759 4.44747 4.45849 Beta virt. eigenvalues -- 4.47926 4.49688 4.50219 4.50642 4.52561 Beta virt. eigenvalues -- 4.53823 4.55214 4.58212 4.59465 4.59778 Beta virt. eigenvalues -- 4.62371 4.63187 4.64601 4.65746 4.66162 Beta virt. eigenvalues -- 4.68011 4.69157 4.69790 4.73781 4.75680 Beta virt. eigenvalues -- 4.76338 4.77018 4.79903 4.81524 4.82117 Beta virt. eigenvalues -- 4.84539 4.85186 4.86094 4.88811 4.90179 Beta virt. eigenvalues -- 4.93071 4.96209 4.97925 4.99206 5.00831 Beta virt. eigenvalues -- 5.01636 5.03877 5.05825 5.07525 5.08203 Beta virt. eigenvalues -- 5.11048 5.12893 5.13081 5.15262 5.16000 Beta virt. eigenvalues -- 5.17033 5.18960 5.19514 5.20795 5.21520 Beta virt. eigenvalues -- 5.24330 5.26115 5.26841 5.28107 5.29498 Beta virt. eigenvalues -- 5.30212 5.32331 5.34789 5.37431 5.40040 Beta virt. eigenvalues -- 5.41856 5.45148 5.46317 5.49403 5.51966 Beta virt. eigenvalues -- 5.54271 5.58547 5.61949 5.62970 5.66203 Beta virt. eigenvalues -- 5.70229 5.72428 5.77563 5.78506 5.84355 Beta virt. eigenvalues -- 5.85234 5.86631 5.93511 5.95687 5.96701 Beta virt. eigenvalues -- 5.99582 6.00147 6.01030 6.06079 6.09987 Beta virt. eigenvalues -- 6.17176 6.21633 6.26399 6.29821 6.32687 Beta virt. eigenvalues -- 6.37531 6.40622 6.44543 6.45561 6.48917 Beta virt. eigenvalues -- 6.50782 6.51780 6.54256 6.54833 6.57213 Beta virt. eigenvalues -- 6.59478 6.60590 6.65675 6.66403 6.67126 Beta virt. eigenvalues -- 6.74152 6.76198 6.78261 6.81759 6.84758 Beta virt. eigenvalues -- 6.87595 6.90901 6.95773 6.97348 6.98051 Beta virt. eigenvalues -- 7.00721 7.02404 7.03150 7.03275 7.06817 Beta virt. eigenvalues -- 7.09026 7.12118 7.12771 7.13606 7.20281 Beta virt. eigenvalues -- 7.22226 7.24669 7.31704 7.34342 7.45606 Beta virt. eigenvalues -- 7.47729 7.50679 7.64518 7.67281 7.73513 Beta virt. eigenvalues -- 7.75290 7.82319 7.85810 8.23251 8.27303 Beta virt. eigenvalues -- 8.38986 8.41022 15.02887 15.33566 15.51683 Beta virt. eigenvalues -- 15.87666 16.37530 17.17373 17.80560 18.34655 Beta virt. eigenvalues -- 19.49321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.350748 0.356612 -0.007733 -0.021449 0.004687 0.007658 2 C 0.356612 6.308500 0.450509 0.448559 -0.290759 -0.139652 3 H -0.007733 0.450509 0.414408 -0.001208 -0.042297 -0.000462 4 H -0.021449 0.448559 -0.001208 0.415276 -0.066348 -0.036068 5 C 0.004687 -0.290759 -0.042297 -0.066348 5.829745 0.420967 6 H 0.007658 -0.139652 -0.000462 -0.036068 0.420967 0.662636 7 C -0.004994 0.079008 -0.055386 0.017421 -0.322113 -0.158164 8 H 0.019033 -0.063188 -0.036696 -0.003729 -0.088870 0.001113 9 C -0.024464 0.001859 0.016209 0.006547 0.082875 -0.040761 10 H 0.003651 -0.015040 -0.002411 -0.000726 -0.021278 -0.022429 11 C 0.000153 0.003869 0.003889 -0.000926 0.010754 0.018430 12 H -0.000461 0.002010 0.001060 -0.000013 0.003755 0.001804 13 H 0.000637 0.000836 0.000465 -0.000176 0.000461 0.000188 14 H -0.000823 -0.001269 -0.000001 0.000112 0.003921 0.000353 15 O -0.007423 0.042186 0.010539 0.027148 -0.244711 -0.123645 16 O -0.000465 0.000620 -0.001055 -0.000671 -0.150232 0.037718 17 H 0.000088 -0.005455 -0.000741 -0.001764 0.023046 0.013758 18 O 0.000273 0.000464 0.005907 -0.003032 0.045330 0.044725 19 O 0.000249 -0.006696 -0.000952 0.000898 0.020417 -0.022840 20 H 0.001052 0.003748 -0.000698 -0.000110 -0.006343 -0.001809 7 8 9 10 11 12 1 H -0.004994 0.019033 -0.024464 0.003651 0.000153 -0.000461 2 C 0.079008 -0.063188 0.001859 -0.015040 0.003869 0.002010 3 H -0.055386 -0.036696 0.016209 -0.002411 0.003889 0.001060 4 H 0.017421 -0.003729 0.006547 -0.000726 -0.000926 -0.000013 5 C -0.322113 -0.088870 0.082875 -0.021278 0.010754 0.003755 6 H -0.158164 0.001113 -0.040761 -0.022429 0.018430 0.001804 7 C 6.139358 0.317690 -0.299602 0.019568 -0.043394 -0.006570 8 H 0.317690 0.737409 -0.297473 0.028794 -0.024227 -0.015995 9 C -0.299602 -0.297473 7.060185 0.170053 -0.154093 -0.000692 10 H 0.019568 0.028794 0.170053 0.584104 -0.137354 -0.007967 11 C -0.043394 -0.024227 -0.154093 -0.137354 6.161887 0.408159 12 H -0.006570 -0.015995 -0.000692 -0.007967 0.408159 0.368357 13 H -0.002227 0.001393 -0.026070 -0.007648 0.419739 -0.005682 14 H -0.024871 -0.007756 0.005858 -0.002179 0.374035 0.008634 15 O 0.100781 0.062004 0.019393 0.005947 -0.007195 -0.000960 16 O 0.059994 -0.017668 -0.011460 -0.003687 0.004620 0.000373 17 H -0.007931 0.000794 0.001042 0.000131 -0.000330 -0.000074 18 O -0.307451 0.015173 0.051601 0.008512 -0.037052 -0.007121 19 O -0.107290 0.002469 0.007451 -0.002473 0.014586 -0.002456 20 H 0.023260 0.006002 -0.002288 0.000122 0.001420 -0.000146 13 14 15 16 17 18 1 H 0.000637 -0.000823 -0.007423 -0.000465 0.000088 0.000273 2 C 0.000836 -0.001269 0.042186 0.000620 -0.005455 0.000464 3 H 0.000465 -0.000001 0.010539 -0.001055 -0.000741 0.005907 4 H -0.000176 0.000112 0.027148 -0.000671 -0.001764 -0.003032 5 C 0.000461 0.003921 -0.244711 -0.150232 0.023046 0.045330 6 H 0.000188 0.000353 -0.123645 0.037718 0.013758 0.044725 7 C -0.002227 -0.024871 0.100781 0.059994 -0.007931 -0.307451 8 H 0.001393 -0.007756 0.062004 -0.017668 0.000794 0.015173 9 C -0.026070 0.005858 0.019393 -0.011460 0.001042 0.051601 10 H -0.007648 -0.002179 0.005947 -0.003687 0.000131 0.008512 11 C 0.419739 0.374035 -0.007195 0.004620 -0.000330 -0.037052 12 H -0.005682 0.008634 -0.000960 0.000373 -0.000074 -0.007121 13 H 0.360260 -0.002094 -0.000436 0.000169 0.000005 0.000293 14 H -0.002094 0.345928 -0.000465 0.000275 -0.000040 0.006706 15 O -0.000436 -0.000465 8.820546 -0.168507 -0.000053 -0.009236 16 O 0.000169 0.000275 -0.168507 8.360823 0.182609 -0.012064 17 H 0.000005 -0.000040 -0.000053 0.182609 0.660555 0.003972 18 O 0.000293 0.006706 -0.009236 -0.012064 0.003972 8.875488 19 O 0.001277 0.000090 0.018556 -0.015608 0.002010 -0.230491 20 H -0.000117 0.001160 -0.000658 -0.015950 -0.005849 0.019591 19 20 1 H 0.000249 0.001052 2 C -0.006696 0.003748 3 H -0.000952 -0.000698 4 H 0.000898 -0.000110 5 C 0.020417 -0.006343 6 H -0.022840 -0.001809 7 C -0.107290 0.023260 8 H 0.002469 0.006002 9 C 0.007451 -0.002288 10 H -0.002473 0.000122 11 C 0.014586 0.001420 12 H -0.002456 -0.000146 13 H 0.001277 -0.000117 14 H 0.000090 0.001160 15 O 0.018556 -0.000658 16 O -0.015608 -0.015950 17 H 0.002010 -0.005849 18 O -0.230491 0.019591 19 O 8.600614 0.149654 20 H 0.149654 0.575077 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002192 0.007959 -0.001350 -0.000002 -0.003513 -0.002178 2 C 0.007959 0.038155 0.002209 -0.006200 -0.021771 -0.002073 3 H -0.001350 0.002209 -0.001011 0.000987 -0.000358 -0.000590 4 H -0.000002 -0.006200 0.000987 0.002360 0.001328 0.001308 5 C -0.003513 -0.021771 -0.000358 0.001328 0.030458 0.002005 6 H -0.002178 -0.002073 -0.000590 0.001308 0.002005 -0.005683 7 C 0.004030 0.014522 -0.000469 -0.003217 -0.009154 0.002809 8 H 0.000573 0.006958 -0.001976 -0.000131 -0.014118 -0.000772 9 C -0.004093 -0.021047 0.001468 0.005071 0.015459 0.004902 10 H -0.001369 -0.004838 -0.000344 0.000246 0.006017 -0.000340 11 C 0.001301 0.001946 -0.000306 -0.000523 -0.004101 -0.001892 12 H 0.000067 -0.000518 -0.000053 -0.000018 0.000592 -0.000045 13 H 0.000537 0.000764 0.000012 -0.000054 -0.000887 -0.000222 14 H -0.000458 -0.000370 -0.000012 0.000035 0.000320 0.000157 15 O -0.000218 -0.001488 -0.000016 0.000641 0.000953 0.000433 16 O -0.000164 -0.000519 -0.000043 0.000232 0.000032 0.000113 17 H 0.000121 0.000569 0.000034 -0.000135 -0.000662 -0.000155 18 O -0.001179 -0.003573 0.000153 0.000378 0.011191 0.000756 19 O 0.000267 0.000758 -0.000024 -0.000074 -0.003957 -0.000882 20 H 0.000079 0.000408 -0.000008 -0.000038 0.000976 -0.000188 7 8 9 10 11 12 1 H 0.004030 0.000573 -0.004093 -0.001369 0.001301 0.000067 2 C 0.014522 0.006958 -0.021047 -0.004838 0.001946 -0.000518 3 H -0.000469 -0.001976 0.001468 -0.000344 -0.000306 -0.000053 4 H -0.003217 -0.000131 0.005071 0.000246 -0.000523 -0.000018 5 C -0.009154 -0.014118 0.015459 0.006017 -0.004101 0.000592 6 H 0.002809 -0.000772 0.004902 -0.000340 -0.001892 -0.000045 7 C -0.049339 0.033584 -0.065987 0.016131 0.038390 0.007300 8 H 0.033584 0.049752 -0.046261 0.002355 0.006356 0.000382 9 C -0.065987 -0.046261 1.371520 -0.049266 -0.126877 -0.021202 10 H 0.016131 0.002355 -0.049266 -0.067017 0.005609 0.000630 11 C 0.038390 0.006356 -0.126877 0.005609 -0.019741 0.007137 12 H 0.007300 0.000382 -0.021202 0.000630 0.007137 0.000534 13 H 0.003790 0.000130 -0.005790 -0.002047 0.010604 0.003769 14 H -0.004300 -0.000916 -0.000646 0.001273 0.009232 0.000213 15 O -0.000949 -0.001747 0.001579 -0.000313 -0.000297 -0.000090 16 O -0.000549 0.000095 0.000709 0.000157 -0.000127 0.000008 17 H 0.000367 0.000097 -0.000146 -0.000092 0.000042 0.000003 18 O -0.027136 -0.016377 -0.002466 -0.005005 -0.000896 0.000488 19 O 0.005148 0.002902 -0.000553 0.002015 0.000529 -0.000143 20 H -0.000837 0.000169 0.001553 -0.000198 -0.000359 -0.000005 13 14 15 16 17 18 1 H 0.000537 -0.000458 -0.000218 -0.000164 0.000121 -0.001179 2 C 0.000764 -0.000370 -0.001488 -0.000519 0.000569 -0.003573 3 H 0.000012 -0.000012 -0.000016 -0.000043 0.000034 0.000153 4 H -0.000054 0.000035 0.000641 0.000232 -0.000135 0.000378 5 C -0.000887 0.000320 0.000953 0.000032 -0.000662 0.011191 6 H -0.000222 0.000157 0.000433 0.000113 -0.000155 0.000756 7 C 0.003790 -0.004300 -0.000949 -0.000549 0.000367 -0.027136 8 H 0.000130 -0.000916 -0.001747 0.000095 0.000097 -0.016377 9 C -0.005790 -0.000646 0.001579 0.000709 -0.000146 -0.002466 10 H -0.002047 0.001273 -0.000313 0.000157 -0.000092 -0.005005 11 C 0.010604 0.009232 -0.000297 -0.000127 0.000042 -0.000896 12 H 0.003769 0.000213 -0.000090 0.000008 0.000003 0.000488 13 H 0.010790 -0.007022 -0.000028 -0.000010 0.000006 -0.000550 14 H -0.007022 0.046308 0.000080 -0.000021 -0.000007 0.002428 15 O -0.000028 0.000080 -0.000472 0.000412 -0.000306 0.001048 16 O -0.000010 -0.000021 0.000412 0.000824 -0.000419 -0.000017 17 H 0.000006 -0.000007 -0.000306 -0.000419 0.000476 -0.000109 18 O -0.000550 0.002428 0.001048 -0.000017 -0.000109 0.084692 19 O 0.000126 -0.000812 -0.000358 0.000255 0.000040 -0.000398 20 H 0.000026 -0.000092 -0.000039 -0.000482 0.000165 -0.000248 19 20 1 H 0.000267 0.000079 2 C 0.000758 0.000408 3 H -0.000024 -0.000008 4 H -0.000074 -0.000038 5 C -0.003957 0.000976 6 H -0.000882 -0.000188 7 C 0.005148 -0.000837 8 H 0.002902 0.000169 9 C -0.000553 0.001553 10 H 0.002015 -0.000198 11 C 0.000529 -0.000359 12 H -0.000143 -0.000005 13 H 0.000126 0.000026 14 H -0.000812 -0.000092 15 O -0.000358 -0.000039 16 O 0.000255 -0.000482 17 H 0.000040 0.000165 18 O -0.000398 -0.000248 19 O -0.001293 0.002256 20 H 0.002256 -0.001282 Mulliken charges and spin densities: 1 2 1 H 0.322973 -0.001782 2 C -1.176720 0.011852 3 H 0.246654 -0.001698 4 H 0.220260 0.002195 5 C 0.786992 0.010810 6 H 0.336481 -0.002539 7 C 0.582913 -0.035868 8 H 0.363730 0.021055 9 C -0.566169 1.057925 10 H 0.402311 -0.096395 11 C -1.016972 -0.073973 12 H 0.253985 -0.000953 13 H 0.258727 0.013944 14 H 0.292426 0.045391 15 O -0.543812 -0.001174 16 O -0.249834 0.000485 17 H 0.134226 -0.000112 18 O -0.471589 0.043180 19 O -0.429466 0.005801 20 H 0.252882 0.001856 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386833 0.010567 5 C 1.123473 0.008271 7 C 0.946644 -0.014813 9 C -0.163858 0.961531 11 C -0.211834 -0.015592 15 O -0.543812 -0.001174 16 O -0.115608 0.000373 18 O -0.471589 0.043180 19 O -0.176584 0.007657 APT charges: 1 1 H 0.016099 2 C 0.009581 3 H 0.007762 4 H -0.008409 5 C 0.403671 6 H -0.034610 7 C 0.395653 8 H -0.030222 9 C -0.023136 10 H 0.001115 11 C 0.031982 12 H -0.004833 13 H -0.010586 14 H 0.003852 15 O -0.307354 16 O -0.331754 17 H 0.247042 18 O -0.343672 19 O -0.318967 20 H 0.296787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.025033 5 C 0.369061 7 C 0.365431 9 C -0.022022 11 C 0.020414 15 O -0.307354 16 O -0.084712 18 O -0.343672 19 O -0.022180 Electronic spatial extent (au): = 1348.1763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2065 Y= 2.3736 Z= 1.9267 Tot= 3.2866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3542 YY= -56.6963 ZZ= -54.2153 XY= -3.6184 XZ= 5.3216 YZ= -1.6659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7344 YY= -3.6077 ZZ= -1.1267 XY= -3.6184 XZ= 5.3216 YZ= -1.6659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6852 YYY= -9.6838 ZZZ= -1.0052 XYY= 14.3642 XXY= -11.4137 XXZ= 14.0014 XZZ= 6.1091 YZZ= -1.9701 YYZ= 3.0659 XYZ= -4.6003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.0105 YYYY= -574.5632 ZZZZ= -134.0639 XXXY= -31.0477 XXXZ= 35.0169 YYYX= -11.9027 YYYZ= -7.2045 ZZZX= 4.2640 ZZZY= -5.6187 XXYY= -257.8057 XXZZ= -185.6506 YYZZ= -116.1570 XXYZ= -6.3959 YYXZ= 5.9277 ZZXY= -6.3736 N-N= 5.103245741597D+02 E-N=-2.188147343299D+03 KE= 4.949948839631D+02 Exact polarizability: 92.235 -2.403 87.290 1.673 -2.064 71.865 Approx polarizability: 86.407 -3.104 91.280 1.305 -4.228 86.283 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00095 4.25615 1.51870 1.41970 2 C(13) 0.00496 5.57326 1.98868 1.85904 3 H(1) -0.00002 -0.10792 -0.03851 -0.03600 4 H(1) 0.00065 2.90012 1.03484 0.96738 5 C(13) -0.00058 -0.65560 -0.23393 -0.21868 6 H(1) -0.00009 -0.42083 -0.15016 -0.14038 7 C(13) -0.01713 -19.25667 -6.87126 -6.42333 8 H(1) 0.01115 49.85565 17.78973 16.63005 9 C(13) 0.03875 43.56643 15.54559 14.53220 10 H(1) -0.01245 -55.63859 -19.85323 -18.55904 11 C(13) -0.02615 -29.40107 -10.49103 -9.80714 12 H(1) 0.00806 36.04951 12.86336 12.02482 13 H(1) 0.00626 27.97385 9.98176 9.33107 14 H(1) 0.02946 131.68026 46.98679 43.92381 15 O(17) -0.00024 0.14796 0.05280 0.04935 16 O(17) -0.00007 0.04454 0.01589 0.01486 17 H(1) -0.00002 -0.06974 -0.02488 -0.02326 18 O(17) 0.04444 -26.93928 -9.61261 -8.98598 19 O(17) 0.00428 -2.59264 -0.92512 -0.86481 20 H(1) -0.00005 -0.24562 -0.08764 -0.08193 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005377 0.003092 -0.008468 2 Atom 0.012771 -0.005923 -0.006848 3 Atom 0.002680 -0.001099 -0.001581 4 Atom 0.002963 -0.001072 -0.001891 5 Atom 0.013750 -0.005866 -0.007885 6 Atom 0.009265 -0.005285 -0.003980 7 Atom 0.008277 -0.009998 0.001721 8 Atom -0.000960 -0.006402 0.007361 9 Atom -0.552472 0.883279 -0.330807 10 Atom -0.072639 0.008041 0.064598 11 Atom 0.003571 0.009682 -0.013253 12 Atom 0.003067 -0.007574 0.004508 13 Atom 0.017234 -0.009309 -0.007925 14 Atom 0.005312 0.003837 -0.009149 15 Atom -0.000479 -0.000746 0.001224 16 Atom 0.002376 -0.000337 -0.002039 17 Atom 0.001975 -0.000841 -0.001134 18 Atom -0.068707 0.104698 -0.035991 19 Atom -0.001806 0.008104 -0.006298 20 Atom 0.001339 0.001041 -0.002380 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009666 0.001109 0.002792 2 Atom 0.005078 -0.006015 -0.000203 3 Atom 0.004049 -0.002731 -0.001804 4 Atom 0.002822 0.000927 0.000583 5 Atom 0.000522 -0.001692 -0.002081 6 Atom -0.000445 0.005504 -0.000664 7 Atom 0.000059 -0.010714 0.005838 8 Atom -0.001849 -0.014505 0.001268 9 Atom -0.065871 0.025854 -0.563917 10 Atom 0.001990 0.013396 0.020601 11 Atom 0.007975 0.007341 -0.003972 12 Atom 0.002486 0.012170 0.004356 13 Atom -0.001323 -0.000561 -0.000652 14 Atom 0.011524 0.003190 0.000667 15 Atom 0.000109 0.002164 0.001881 16 Atom -0.001488 -0.000169 -0.000167 17 Atom -0.000831 0.000243 -0.000039 18 Atom -0.114640 -0.074347 0.125007 19 Atom -0.009825 -0.002102 0.001780 20 Atom -0.005152 0.001214 -0.001054 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -4.942 -1.763 -1.648 0.1422 -0.3227 0.9358 1 H(1) Bbb -0.0050 -2.680 -0.956 -0.894 -0.6609 0.6729 0.3324 Bcc 0.0143 7.622 2.720 2.542 0.7369 0.6657 0.1176 Baa -0.0092 -1.231 -0.439 -0.411 0.3327 -0.4682 0.8186 2 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 -0.0647 0.8547 0.5151 Bcc 0.0156 2.094 0.747 0.699 0.9408 0.2243 -0.2540 Baa -0.0037 -1.964 -0.701 -0.655 -0.5173 0.8537 0.0608 3 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 0.3484 0.1452 0.9261 Bcc 0.0066 3.507 1.251 1.170 0.7817 0.5002 -0.3725 Baa -0.0025 -1.356 -0.484 -0.452 -0.4218 0.8860 -0.1924 4 H(1) Bbb -0.0021 -1.097 -0.391 -0.366 -0.2341 0.0986 0.9672 Bcc 0.0046 2.453 0.875 0.818 0.8759 0.4530 0.1658 Baa -0.0092 -1.241 -0.443 -0.414 0.0511 0.5177 0.8540 5 C(13) Bbb -0.0047 -0.625 -0.223 -0.209 -0.0715 0.8549 -0.5139 Bcc 0.0139 1.866 0.666 0.622 0.9961 0.0348 -0.0807 Baa -0.0062 -3.316 -1.183 -1.106 -0.2851 0.4629 0.8393 6 H(1) Bbb -0.0051 -2.701 -0.964 -0.901 0.1903 0.8856 -0.4237 Bcc 0.0113 6.018 2.147 2.007 0.9394 -0.0389 0.3405 Baa -0.0135 -1.808 -0.645 -0.603 -0.2455 0.8342 -0.4937 7 C(13) Bbb -0.0032 -0.428 -0.153 -0.143 0.5752 0.5353 0.6185 Bcc 0.0167 2.236 0.798 0.746 0.7803 -0.1321 -0.6113 Baa -0.0120 -6.394 -2.281 -2.133 0.7973 0.1302 0.5893 8 H(1) Bbb -0.0065 -3.463 -1.236 -1.155 -0.0533 0.9878 -0.1462 Bcc 0.0185 9.856 3.517 3.288 -0.6012 0.0852 0.7946 Baa -0.5555 -74.541 -26.598 -24.864 0.9991 0.0419 -0.0098 9 C(13) Bbb -0.5523 -74.116 -26.446 -24.722 -0.0062 0.3654 0.9308 Bcc 1.1078 148.657 53.045 49.587 -0.0426 0.9299 -0.3653 Baa -0.0739 -39.448 -14.076 -13.158 0.9954 0.0000 -0.0963 10 H(1) Bbb 0.0014 0.746 0.266 0.249 -0.0294 0.9522 -0.3041 Bcc 0.0725 38.702 13.810 12.909 0.0916 0.3056 0.9478 Baa -0.0177 -2.369 -0.845 -0.790 -0.3978 0.2445 0.8843 11 C(13) Bbb 0.0025 0.329 0.118 0.110 0.7103 -0.5279 0.4655 Bcc 0.0152 2.040 0.728 0.680 0.5807 0.8133 0.0363 Baa -0.0096 -5.139 -1.834 -1.714 0.4057 0.7150 -0.5694 12 H(1) Bbb -0.0073 -3.904 -1.393 -1.302 -0.6260 0.6713 0.3969 Bcc 0.0169 9.043 3.227 3.017 0.6660 0.1954 0.7199 Baa -0.0096 -5.146 -1.836 -1.716 0.0534 0.9278 0.3692 13 H(1) Bbb -0.0077 -4.091 -1.460 -1.364 0.0013 -0.3698 0.9291 Bcc 0.0173 9.236 3.296 3.081 0.9986 -0.0491 -0.0209 Baa -0.0103 -5.498 -1.962 -1.834 -0.3771 0.2654 0.8873 14 H(1) Bbb -0.0061 -3.266 -1.165 -1.089 -0.5695 0.6891 -0.4481 Bcc 0.0164 8.764 3.127 2.923 0.7304 0.6743 0.1087 Baa -0.0026 0.190 0.068 0.063 -0.5721 -0.5631 0.5964 15 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.6775 0.7343 0.0433 Bcc 0.0034 -0.243 -0.087 -0.081 0.4623 0.3793 0.8015 Baa -0.0021 0.151 0.054 0.050 0.0954 0.1749 0.9799 16 O(17) Bbb -0.0009 0.069 0.025 0.023 0.3919 0.8983 -0.1985 Bcc 0.0030 -0.220 -0.078 -0.073 0.9150 -0.4030 -0.0171 Baa -0.0012 -0.619 -0.221 -0.206 -0.1401 -0.2482 0.9585 17 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 0.2333 0.9326 0.2756 Bcc 0.0022 1.184 0.423 0.395 0.9623 -0.2622 0.0728 Baa -0.1309 9.471 3.379 3.159 0.8841 0.2082 0.4183 18 O(17) Bbb -0.1076 7.784 2.778 2.597 -0.2311 -0.5833 0.7787 Bcc 0.2385 -17.255 -6.157 -5.756 -0.4062 0.7851 0.4676 Baa -0.0083 0.600 0.214 0.200 0.7859 0.4219 0.4521 19 O(17) Bbb -0.0062 0.448 0.160 0.149 -0.3280 -0.3354 0.8832 Bcc 0.0145 -1.048 -0.374 -0.350 -0.5242 0.8423 0.1252 Baa -0.0040 -2.118 -0.756 -0.707 0.7026 0.7084 -0.0668 20 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 -0.0785 0.1705 0.9822 Bcc 0.0066 3.538 1.262 1.180 0.7072 -0.6849 0.1754 --------------------------------------------------------------------------------- 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 --- -12.6605 -3.3729 -0.0006 -0.0005 0.0007 6.5993 Low frequencies --- 45.1888 77.0778 103.0401 Diagonal vibrational polarizability: 25.5160420 31.9072556 29.9769282 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 -- 45.1482 77.0689 103.0267 Red. masses -- 2.6880 2.4281 1.2998 Frc consts -- 0.0032 0.0085 0.0081 IR Inten -- 0.6994 1.9803 1.6606 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.07 0.09 0.04 -0.05 0.25 -0.04 -0.01 -0.04 2 6 -0.08 -0.03 0.04 0.01 -0.02 0.15 -0.03 0.00 -0.03 3 1 -0.14 0.00 0.04 -0.05 0.07 0.18 -0.02 -0.02 -0.03 4 1 -0.07 -0.01 0.00 0.04 -0.07 0.13 -0.04 0.02 -0.02 5 6 -0.02 -0.03 0.01 0.01 -0.03 0.03 -0.01 0.00 0.00 6 1 0.02 -0.05 0.00 0.03 -0.11 0.00 -0.01 0.01 0.00 7 6 -0.01 -0.07 0.03 0.02 0.00 0.00 -0.01 -0.02 0.00 8 1 -0.03 -0.09 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 9 6 -0.01 -0.06 0.03 -0.02 0.07 -0.10 0.01 -0.03 0.03 10 1 -0.03 -0.32 0.11 -0.08 0.22 -0.14 0.02 -0.09 0.05 11 6 -0.03 0.23 -0.14 0.01 -0.07 -0.09 -0.03 0.09 0.03 12 1 0.02 0.58 -0.11 0.14 -0.51 -0.14 0.13 -0.39 -0.02 13 1 0.01 0.17 0.01 -0.01 0.15 -0.41 0.07 0.49 -0.33 14 1 -0.16 0.19 -0.47 -0.06 0.03 0.31 -0.33 0.25 0.50 15 8 -0.02 0.02 -0.04 0.00 0.03 -0.03 0.00 0.00 0.01 16 8 0.05 0.03 -0.08 0.00 -0.02 -0.17 0.02 0.02 0.04 17 1 0.06 0.05 -0.11 0.06 -0.08 -0.23 0.00 0.05 0.07 18 8 0.01 -0.08 0.07 -0.02 -0.02 0.08 0.00 -0.01 -0.03 19 8 0.10 -0.04 0.09 -0.01 0.06 0.12 0.04 -0.05 -0.05 20 1 0.11 -0.02 0.03 -0.01 0.01 0.08 0.04 -0.02 -0.06 4 5 6 A A A Frequencies -- 158.4294 175.4078 194.7649 Red. masses -- 4.4157 4.4447 2.2740 Frc consts -- 0.0653 0.0806 0.0508 IR Inten -- 2.0837 3.2257 1.0549 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.08 0.35 -0.02 -0.08 0.25 0.29 0.10 0.31 2 6 0.06 -0.07 0.16 -0.09 0.01 0.02 0.09 0.04 -0.03 3 1 -0.06 0.11 0.21 -0.36 0.07 0.02 -0.28 0.05 -0.04 4 1 0.16 -0.23 0.11 0.00 0.06 -0.17 0.31 -0.02 -0.35 5 6 -0.03 -0.08 -0.08 0.06 0.00 -0.03 0.03 0.05 0.02 6 1 0.01 -0.22 -0.13 0.11 -0.02 -0.04 0.12 0.08 0.02 7 6 -0.06 0.01 -0.07 0.07 -0.06 -0.01 -0.01 0.06 0.10 8 1 -0.05 -0.01 -0.08 0.06 -0.07 -0.02 -0.07 0.10 0.13 9 6 -0.05 0.07 -0.07 0.10 -0.06 0.01 -0.05 -0.09 0.11 10 1 -0.01 0.19 -0.11 0.13 -0.14 0.04 -0.14 -0.30 0.19 11 6 -0.07 0.01 0.04 0.07 0.03 0.03 0.02 -0.06 -0.12 12 1 -0.17 0.04 0.05 0.06 0.05 0.03 0.24 -0.10 -0.13 13 1 -0.06 -0.06 0.13 0.11 0.07 0.05 -0.05 -0.02 -0.29 14 1 0.03 -0.02 0.01 0.01 0.04 0.02 -0.06 -0.04 -0.11 15 8 -0.09 -0.12 -0.19 0.06 0.08 -0.06 -0.08 -0.06 -0.10 16 8 0.23 0.10 0.19 0.11 0.11 0.01 -0.05 -0.01 0.04 17 1 0.16 0.44 0.19 0.23 0.15 -0.18 0.03 0.04 -0.10 18 8 -0.08 0.00 -0.03 0.06 -0.06 0.00 0.05 0.07 0.02 19 8 0.04 0.05 0.00 -0.39 -0.07 0.02 -0.01 0.00 -0.01 20 1 0.04 0.02 -0.09 -0.43 -0.25 0.28 -0.01 0.01 0.03 7 8 9 A A A Frequencies -- 207.0688 240.0813 275.5442 Red. masses -- 1.2771 3.7120 2.2363 Frc consts -- 0.0323 0.1261 0.1000 IR Inten -- 0.9382 1.0163 29.3556 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.01 -0.48 -0.01 0.06 -0.23 -0.01 -0.07 0.04 2 6 0.05 0.00 0.01 0.01 -0.02 -0.10 -0.03 -0.04 -0.03 3 1 0.60 -0.06 0.01 0.07 -0.20 -0.15 -0.13 -0.06 -0.04 4 1 -0.21 0.03 0.45 -0.01 0.08 -0.13 0.00 -0.01 -0.11 5 6 0.00 0.00 0.00 0.03 -0.01 0.09 0.01 -0.04 -0.01 6 1 0.03 -0.02 -0.01 0.12 0.07 0.11 -0.03 -0.02 0.00 7 6 -0.01 0.02 0.02 -0.02 0.01 0.17 -0.02 0.02 -0.02 8 1 -0.04 0.04 0.03 0.03 0.01 0.16 -0.06 0.08 0.01 9 6 -0.02 -0.06 0.05 -0.05 0.15 0.05 0.00 -0.06 0.07 10 1 -0.04 -0.19 0.09 -0.17 0.53 -0.06 0.00 -0.43 0.19 11 6 -0.01 -0.02 -0.03 0.05 -0.02 -0.09 0.03 -0.04 -0.03 12 1 0.07 -0.03 -0.03 0.18 -0.04 -0.10 0.12 -0.05 -0.03 13 1 -0.02 0.01 -0.08 -0.10 -0.13 -0.20 0.00 -0.02 -0.10 14 1 -0.06 -0.01 -0.03 0.18 -0.06 -0.14 -0.01 -0.03 -0.03 15 8 -0.03 -0.01 -0.05 0.01 0.03 0.02 0.08 0.01 0.05 16 8 0.04 0.02 -0.01 0.15 0.05 -0.04 0.11 -0.03 -0.07 17 1 0.10 0.06 -0.12 0.08 0.12 0.04 -0.38 0.06 0.67 18 8 0.02 0.02 0.01 -0.19 0.02 0.07 -0.13 0.03 -0.03 19 8 -0.05 0.03 0.02 -0.01 -0.20 -0.07 -0.03 0.15 0.03 20 1 -0.06 -0.02 0.05 0.00 -0.21 -0.22 -0.02 0.06 -0.11 10 11 12 A A A Frequencies -- 299.7441 303.5186 343.8027 Red. masses -- 1.5107 3.2713 3.3536 Frc consts -- 0.0800 0.1776 0.2335 IR Inten -- 63.0094 8.2756 20.2665 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.00 0.38 0.24 0.04 0.27 0.17 0.12 2 6 -0.04 -0.04 -0.05 0.21 0.00 -0.05 0.17 0.06 0.04 3 1 -0.14 -0.11 -0.07 0.15 -0.09 -0.08 0.24 0.20 0.08 4 1 -0.01 0.02 -0.15 0.37 -0.18 -0.20 0.26 -0.20 0.08 5 6 0.00 -0.04 0.04 -0.04 0.02 0.05 -0.01 0.05 -0.10 6 1 -0.03 -0.02 0.04 -0.09 0.05 0.07 -0.08 0.02 -0.11 7 6 -0.02 0.02 -0.01 -0.05 -0.02 0.00 -0.03 -0.03 -0.09 8 1 0.00 0.07 0.01 -0.01 -0.03 -0.01 -0.11 -0.11 -0.12 9 6 -0.03 -0.01 0.01 -0.14 -0.08 -0.06 0.03 -0.04 0.00 10 1 -0.03 -0.10 0.04 -0.14 0.10 -0.12 0.08 -0.51 0.14 11 6 -0.03 -0.01 0.00 -0.22 0.01 0.03 0.03 -0.03 -0.01 12 1 -0.03 -0.01 0.00 -0.35 0.06 0.05 0.05 -0.04 -0.01 13 1 -0.03 0.00 0.00 -0.11 0.06 0.15 0.03 -0.02 -0.03 14 1 -0.03 -0.01 0.00 -0.29 0.02 0.03 0.03 -0.02 0.01 15 8 0.03 -0.01 0.07 0.02 0.06 0.10 0.08 0.12 0.04 16 8 0.07 -0.03 0.03 0.12 0.02 -0.10 -0.09 0.09 0.06 17 1 0.58 -0.14 -0.72 -0.04 0.05 0.13 0.18 -0.07 -0.31 18 8 -0.04 0.03 -0.04 0.11 -0.02 0.00 -0.23 -0.10 0.02 19 8 0.01 0.09 -0.01 -0.05 -0.02 0.01 0.02 -0.08 0.02 20 1 0.01 0.06 -0.03 -0.06 -0.07 0.09 0.05 0.05 -0.09 13 14 15 A A A Frequencies -- 438.6557 456.6018 521.8000 Red. masses -- 3.4402 1.7474 1.4138 Frc consts -- 0.3900 0.2146 0.2268 IR Inten -- 0.2677 14.2799 73.0978 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.20 -0.07 -0.02 -0.05 0.04 -0.01 0.00 -0.04 2 6 0.06 -0.12 -0.03 0.00 0.01 0.02 0.01 -0.01 -0.01 3 1 0.12 -0.30 -0.08 0.00 0.09 0.04 -0.01 -0.10 -0.03 4 1 0.20 -0.31 -0.14 -0.03 0.02 0.06 0.00 0.06 -0.05 5 6 -0.16 -0.08 0.08 0.06 0.00 -0.05 0.05 0.00 0.07 6 1 -0.22 -0.09 0.08 0.10 0.00 -0.05 0.10 -0.03 0.06 7 6 -0.02 -0.06 -0.03 -0.01 -0.05 0.03 0.07 -0.01 0.02 8 1 -0.02 0.01 0.00 -0.10 0.02 0.05 0.18 0.02 0.02 9 6 0.12 -0.04 0.06 -0.01 -0.16 0.09 0.02 -0.06 -0.06 10 1 0.18 0.38 -0.09 -0.07 0.84 -0.23 0.01 -0.05 -0.06 11 6 0.18 0.03 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.00 12 1 0.33 0.04 -0.01 0.10 0.11 -0.02 -0.14 0.02 0.01 13 1 0.14 0.03 -0.08 0.02 0.09 -0.07 0.06 0.05 0.09 14 1 0.13 0.02 -0.07 -0.23 0.01 -0.16 -0.09 0.01 0.02 15 8 -0.20 0.06 0.07 0.09 0.02 -0.03 -0.02 0.01 -0.03 16 8 -0.02 0.10 -0.03 -0.04 0.01 0.03 -0.05 0.04 0.02 17 1 -0.04 0.17 -0.04 0.00 -0.06 0.00 -0.04 0.03 0.00 18 8 0.02 -0.05 -0.07 -0.05 -0.02 -0.04 -0.04 0.01 0.00 19 8 0.00 0.09 0.00 0.00 0.06 0.00 0.01 0.05 0.03 20 1 -0.01 0.05 0.02 0.01 0.12 0.01 -0.05 -0.76 -0.52 16 17 18 A A A Frequencies -- 530.9068 563.4308 691.1795 Red. masses -- 2.3018 3.0544 5.2746 Frc consts -- 0.3823 0.5713 1.4847 IR Inten -- 13.9916 56.8941 6.4900 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.13 0.09 -0.02 0.18 -0.02 0.03 0.17 0.01 2 6 -0.02 0.16 0.01 0.00 0.18 0.02 0.03 0.16 0.01 3 1 0.01 0.34 0.07 -0.02 0.08 -0.01 0.05 0.18 0.02 4 1 -0.01 0.03 0.10 -0.02 0.27 -0.02 0.02 0.15 0.04 5 6 -0.10 0.09 -0.09 0.03 0.09 0.15 0.06 0.03 0.08 6 1 -0.26 0.12 -0.07 0.07 0.21 0.19 0.26 0.19 0.12 7 6 -0.07 0.03 -0.06 0.10 -0.02 0.00 -0.04 -0.26 0.13 8 1 -0.22 -0.06 -0.09 0.32 0.02 0.00 -0.06 -0.05 0.21 9 6 0.02 -0.03 0.05 0.08 -0.14 -0.11 -0.09 0.22 0.08 10 1 0.07 0.23 -0.04 0.08 -0.02 -0.15 -0.11 -0.17 0.21 11 6 0.06 0.01 0.00 0.01 -0.01 0.01 -0.03 0.04 0.00 12 1 0.18 0.03 -0.01 -0.16 0.05 0.02 0.10 -0.12 -0.02 13 1 0.02 0.01 -0.08 0.20 0.11 0.16 -0.31 -0.20 -0.16 14 1 0.02 0.00 -0.06 -0.13 0.03 0.03 0.33 -0.03 0.06 15 8 -0.04 -0.07 0.07 -0.13 -0.08 -0.01 0.01 -0.01 -0.03 16 8 0.10 -0.11 -0.03 0.07 -0.05 -0.03 0.00 -0.02 0.01 17 1 0.10 -0.04 -0.05 0.02 0.07 0.01 -0.01 -0.02 0.02 18 8 0.02 -0.01 0.02 -0.14 -0.04 -0.02 0.04 -0.27 -0.22 19 8 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.15 -0.01 20 1 -0.05 -0.61 -0.32 0.05 0.57 0.24 -0.03 -0.11 -0.08 19 20 21 A A A Frequencies -- 860.9530 893.7542 949.6379 Red. masses -- 2.2928 2.2953 1.9313 Frc consts -- 1.0013 1.0802 1.0261 IR Inten -- 9.1922 10.0455 17.8875 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.15 -0.19 0.14 0.69 -0.15 -0.04 -0.12 0.00 2 6 0.01 0.04 0.06 -0.09 0.07 0.06 0.02 -0.02 0.00 3 1 -0.11 -0.46 -0.09 0.15 -0.35 -0.06 -0.05 -0.03 0.00 4 1 0.02 0.42 -0.24 0.15 -0.18 -0.17 -0.03 0.10 0.00 5 6 0.04 0.00 0.11 -0.14 -0.01 0.06 0.01 0.01 0.00 6 1 -0.05 -0.37 -0.01 0.01 -0.27 -0.04 0.03 0.00 -0.01 7 6 -0.04 0.17 -0.16 -0.04 -0.07 0.04 -0.11 0.08 0.08 8 1 -0.01 0.14 -0.16 -0.05 -0.08 0.03 -0.32 0.22 0.14 9 6 -0.02 0.01 0.07 0.00 -0.02 -0.04 -0.03 -0.06 -0.05 10 1 0.14 0.08 0.02 -0.02 -0.05 -0.03 -0.33 0.02 -0.06 11 6 -0.04 0.00 0.03 0.05 0.01 -0.01 0.12 0.05 -0.06 12 1 0.25 0.03 0.01 -0.08 -0.01 0.00 -0.42 -0.13 -0.03 13 1 -0.19 -0.05 -0.18 0.13 0.03 0.09 0.35 0.02 0.35 14 1 -0.03 -0.03 -0.12 0.04 0.02 0.06 0.26 0.09 0.31 15 8 0.03 -0.01 -0.04 0.12 0.05 -0.12 0.02 0.01 0.00 16 8 -0.01 0.00 0.01 0.01 -0.09 0.04 0.00 0.00 0.00 17 1 -0.01 -0.02 0.02 0.02 -0.11 0.04 0.00 -0.01 0.01 18 8 0.01 -0.08 -0.08 0.01 0.04 0.05 0.01 -0.02 -0.11 19 8 0.01 -0.06 0.09 0.00 0.03 -0.04 0.00 -0.04 0.09 20 1 0.02 -0.03 0.04 -0.01 0.01 -0.02 0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 966.5337 1002.9577 1017.4142 Red. masses -- 2.4221 1.4496 6.3156 Frc consts -- 1.3331 0.8591 3.8518 IR Inten -- 15.5281 0.4503 10.4947 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.21 0.12 0.02 0.04 0.01 -0.11 -0.61 0.04 2 6 -0.10 -0.05 -0.05 -0.02 -0.01 0.00 0.10 -0.15 -0.01 3 1 0.20 0.21 0.04 0.03 0.01 0.00 -0.16 -0.08 0.01 4 1 0.05 -0.62 0.13 0.01 -0.09 0.01 -0.08 0.13 0.07 5 6 -0.07 0.03 -0.01 0.00 0.01 0.00 0.02 0.14 0.04 6 1 0.04 0.24 0.04 -0.02 0.02 0.00 0.12 0.30 0.08 7 6 0.13 0.08 0.03 0.06 0.01 -0.03 -0.05 0.09 -0.02 8 1 0.33 0.30 0.10 0.11 -0.01 -0.04 0.03 -0.07 -0.08 9 6 0.02 0.04 0.04 0.03 -0.10 0.05 -0.02 -0.02 -0.02 10 1 0.00 0.01 0.05 0.06 0.09 -0.02 0.04 0.01 -0.04 11 6 -0.06 -0.03 0.00 -0.06 0.13 -0.04 0.02 0.01 0.03 12 1 0.04 0.06 0.01 -0.16 -0.36 -0.07 0.13 0.02 0.02 13 1 -0.05 0.03 -0.07 -0.43 -0.35 -0.05 -0.02 0.01 -0.04 14 1 -0.17 -0.02 -0.09 0.63 0.02 0.22 0.01 -0.01 -0.04 15 8 0.01 0.05 -0.04 0.00 0.00 0.00 -0.12 0.36 -0.11 16 8 0.02 -0.06 0.02 0.00 -0.01 0.00 0.07 -0.32 0.11 17 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.16 0.06 18 8 -0.01 0.01 -0.15 -0.01 0.02 0.02 0.00 -0.13 0.08 19 8 0.01 -0.07 0.14 0.00 0.00 0.00 0.00 0.06 -0.10 20 1 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 1034.9200 1063.5013 1123.8970 Red. masses -- 4.6971 2.8047 2.6424 Frc consts -- 2.9641 1.8690 1.9666 IR Inten -- 10.3272 11.0140 0.8073 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.21 -0.03 0.03 -0.16 0.12 -0.08 -0.12 -0.11 2 6 0.09 0.04 0.01 -0.02 -0.11 -0.03 0.02 -0.12 0.10 3 1 -0.12 0.03 -0.01 0.03 0.08 0.04 -0.11 -0.50 -0.02 4 1 -0.04 0.37 -0.02 -0.04 -0.28 0.14 0.03 0.10 -0.10 5 6 0.03 -0.05 0.02 -0.05 0.17 0.14 -0.05 0.24 -0.02 6 1 0.13 -0.04 0.02 0.11 0.52 0.24 -0.23 0.29 0.01 7 6 -0.11 -0.28 -0.02 -0.14 0.02 -0.03 0.06 -0.09 0.00 8 1 -0.09 -0.11 0.02 0.10 -0.03 -0.06 -0.42 -0.15 0.00 9 6 0.01 -0.02 -0.10 -0.07 -0.06 -0.11 0.13 0.07 0.08 10 1 0.42 -0.11 -0.12 0.19 -0.07 -0.14 0.15 0.05 0.09 11 6 0.00 0.03 0.07 0.06 0.05 0.10 -0.08 -0.05 -0.09 12 1 0.34 0.00 0.03 0.43 0.03 0.06 -0.36 -0.02 -0.07 13 1 -0.23 -0.07 -0.20 -0.11 -0.02 -0.13 0.02 0.00 0.04 14 1 0.11 -0.04 -0.13 0.16 -0.02 -0.11 -0.17 0.01 0.05 15 8 -0.04 0.10 -0.01 0.11 -0.10 -0.05 0.02 -0.05 -0.01 16 8 0.01 -0.07 0.03 -0.01 0.07 -0.02 0.01 0.01 -0.01 17 1 0.00 0.04 0.01 0.01 -0.13 0.00 0.02 -0.03 -0.01 18 8 -0.01 0.29 -0.13 0.01 -0.01 0.01 -0.01 0.03 -0.03 19 8 0.00 -0.10 0.17 0.00 0.00 -0.01 0.00 -0.01 0.02 20 1 0.05 0.10 -0.10 0.00 -0.02 -0.06 0.01 0.03 -0.05 28 29 30 A A A Frequencies -- 1157.6723 1175.4646 1190.2518 Red. masses -- 1.9071 2.5277 2.3789 Frc consts -- 1.5059 2.0578 1.9857 IR Inten -- 1.5406 16.3814 13.9820 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.14 0.02 0.02 -0.30 0.16 0.12 0.31 0.08 2 6 -0.04 0.01 -0.01 0.07 0.04 -0.11 -0.11 -0.01 0.00 3 1 0.08 0.05 0.01 -0.10 0.51 0.03 0.25 0.00 0.02 4 1 0.01 -0.12 0.01 -0.16 0.11 0.22 0.07 -0.38 -0.02 5 6 0.05 -0.05 -0.01 -0.12 -0.09 0.18 0.21 0.00 0.07 6 1 0.23 0.00 0.00 -0.14 -0.05 0.20 0.41 0.28 0.15 7 6 -0.12 0.08 0.10 -0.06 -0.02 -0.09 -0.08 -0.05 -0.18 8 1 -0.41 0.21 0.17 0.13 0.04 -0.07 -0.25 -0.20 -0.23 9 6 0.16 0.00 -0.08 0.08 0.05 0.11 -0.03 0.03 0.08 10 1 0.72 -0.04 -0.13 0.24 0.08 0.09 -0.08 0.06 0.08 11 6 -0.09 -0.02 -0.03 -0.03 -0.04 -0.11 0.03 -0.02 -0.05 12 1 -0.06 -0.04 -0.04 -0.39 -0.01 -0.07 -0.21 0.01 -0.03 13 1 -0.14 -0.03 -0.11 0.13 0.00 0.12 0.15 0.01 0.12 14 1 -0.03 -0.04 -0.08 -0.14 0.03 0.13 -0.07 0.04 0.11 15 8 -0.01 0.01 0.02 0.07 0.01 -0.08 -0.06 0.01 0.03 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 17 1 0.00 0.01 0.00 0.00 -0.10 0.03 -0.01 0.08 0.00 18 8 0.01 -0.04 0.01 0.01 0.01 0.02 0.01 0.04 0.02 19 8 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 -0.01 -0.03 0.04 0.00 0.01 -0.02 0.00 -0.01 -0.02 31 32 33 A A A Frequencies -- 1264.3845 1329.1846 1363.0685 Red. masses -- 1.3382 1.2881 1.3494 Frc consts -- 1.2605 1.3408 1.4771 IR Inten -- 3.2170 4.2654 1.9239 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.05 -0.12 -0.03 0.08 -0.11 -0.01 -0.13 0.07 2 6 0.01 -0.01 0.06 0.02 0.01 0.05 0.00 -0.01 -0.03 3 1 -0.04 -0.14 0.01 -0.04 -0.06 0.02 0.02 0.00 -0.03 4 1 0.04 0.12 -0.09 0.03 0.18 -0.10 0.00 -0.14 0.05 5 6 -0.03 0.00 -0.09 -0.04 -0.09 -0.03 -0.01 0.12 0.00 6 1 0.30 0.21 -0.04 0.10 0.58 0.16 0.32 -0.57 -0.22 7 6 -0.10 0.01 0.02 0.02 -0.04 -0.08 0.00 -0.08 -0.05 8 1 0.75 -0.07 -0.06 -0.11 0.67 0.21 0.10 0.62 0.21 9 6 -0.03 0.00 0.05 0.01 0.00 -0.01 -0.03 0.01 0.01 10 1 0.37 0.03 0.00 -0.15 0.00 0.01 0.09 0.01 0.00 11 6 0.01 -0.01 -0.05 0.00 0.01 0.02 0.02 0.00 -0.01 12 1 -0.11 0.02 -0.03 -0.01 -0.03 0.01 -0.03 0.00 -0.01 13 1 0.12 0.00 0.11 -0.04 -0.01 -0.04 0.02 -0.02 0.03 14 1 -0.02 0.03 0.13 -0.02 0.00 -0.05 -0.03 0.02 0.03 15 8 0.00 -0.01 0.03 0.01 0.00 -0.01 -0.02 -0.01 0.03 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 1 0.01 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.01 18 8 0.01 0.00 -0.01 0.00 -0.01 0.05 0.00 -0.01 0.04 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 1 0.00 -0.01 -0.02 0.00 -0.03 0.01 0.00 0.01 -0.02 34 35 36 A A A Frequencies -- 1383.6771 1401.0267 1410.3530 Red. masses -- 1.1891 1.2025 1.2332 Frc consts -- 1.3414 1.3907 1.4452 IR Inten -- 2.5069 21.9119 27.1814 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.07 -0.04 -0.05 -0.07 0.00 -0.01 -0.02 -0.03 2 6 0.02 0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.00 3 1 -0.09 -0.03 -0.02 0.01 -0.07 -0.02 -0.10 0.00 -0.01 4 1 0.00 -0.02 0.04 0.05 -0.07 -0.01 -0.03 0.01 0.07 5 6 -0.08 -0.01 0.00 0.01 -0.02 0.00 -0.08 -0.01 0.01 6 1 0.64 -0.02 -0.05 -0.09 0.05 0.02 0.48 0.00 -0.02 7 6 0.00 0.03 -0.01 0.05 0.00 0.00 0.03 0.01 -0.02 8 1 -0.08 -0.24 -0.11 -0.13 0.04 0.02 -0.15 -0.10 -0.05 9 6 0.07 0.00 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 10 1 -0.32 0.00 0.03 0.23 0.01 -0.03 -0.10 0.01 0.01 11 6 0.00 0.01 0.03 -0.06 -0.03 -0.04 -0.08 -0.03 -0.01 12 1 -0.09 -0.09 0.02 0.28 0.23 -0.02 0.24 0.21 -0.01 13 1 -0.13 -0.06 -0.10 0.25 0.22 0.14 0.19 0.26 0.04 14 1 -0.11 -0.01 -0.15 0.36 -0.04 0.25 0.37 -0.07 0.15 15 8 -0.03 0.00 0.01 -0.04 0.02 -0.02 0.03 -0.02 0.03 16 8 0.02 0.02 0.01 0.02 0.03 0.01 -0.02 -0.02 -0.01 17 1 0.06 -0.50 0.12 0.08 -0.61 0.15 -0.07 0.52 -0.12 18 8 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 19 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.01 0.08 -0.13 0.01 0.08 -0.12 -0.01 -0.08 0.12 37 38 39 A A A Frequencies -- 1418.7800 1431.9838 1455.4855 Red. masses -- 1.2772 1.7277 1.1071 Frc consts -- 1.5148 2.0873 1.3818 IR Inten -- 10.2504 6.3369 77.1685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.52 0.13 -0.02 -0.09 0.09 0.00 0.00 0.01 2 6 0.01 0.15 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 3 1 0.03 -0.51 -0.18 0.16 -0.08 -0.02 0.00 -0.02 -0.01 4 1 0.21 -0.47 0.09 0.06 -0.06 -0.07 0.00 -0.01 0.01 5 6 -0.01 -0.04 0.00 0.06 0.02 -0.01 0.00 -0.01 0.00 6 1 -0.03 0.10 0.05 -0.29 -0.04 -0.01 -0.01 0.01 0.01 7 6 0.00 0.01 0.00 -0.14 -0.03 0.00 0.01 0.01 0.01 8 1 -0.01 -0.01 -0.01 0.41 0.14 0.03 -0.03 0.00 0.01 9 6 -0.01 0.00 0.00 0.17 0.00 -0.01 -0.01 0.00 0.00 10 1 0.06 0.01 -0.01 -0.58 0.00 0.08 0.02 0.00 0.00 11 6 0.02 0.01 0.00 -0.09 -0.03 0.02 0.00 0.00 0.00 12 1 -0.05 -0.04 0.00 0.07 0.11 0.02 0.04 -0.02 -0.01 13 1 -0.03 -0.06 0.00 0.07 0.29 -0.14 0.01 -0.03 0.04 14 1 -0.08 0.02 -0.02 0.32 -0.11 -0.06 -0.02 0.01 0.01 15 8 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 -0.02 0.13 -0.03 0.01 -0.07 0.01 -0.02 0.25 -0.08 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 20 1 -0.01 -0.04 0.06 0.01 0.03 -0.08 0.08 0.50 -0.81 40 41 42 A A A Frequencies -- 1478.2687 1488.4941 1491.3664 Red. masses -- 1.0813 1.0656 1.0448 Frc consts -- 1.3923 1.3910 1.3691 IR Inten -- 9.3366 10.7828 6.0507 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.04 -0.01 0.10 0.34 0.07 0.59 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.04 3 1 0.01 0.01 0.00 0.09 -0.05 -0.01 0.22 -0.39 -0.13 4 1 0.01 0.00 -0.01 -0.03 0.07 0.00 -0.32 0.31 0.29 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 6 1 0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.07 -0.01 7 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 8 1 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 9 6 0.02 0.02 0.00 0.05 0.00 -0.03 -0.01 0.00 0.00 10 1 -0.04 0.00 0.02 -0.18 0.00 -0.01 0.04 0.00 0.00 11 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.04 0.00 0.00 0.01 12 1 0.43 -0.55 -0.11 0.36 0.34 -0.01 -0.05 -0.06 0.00 13 1 0.22 -0.09 0.59 -0.23 -0.44 0.19 0.04 0.06 -0.02 14 1 -0.12 -0.02 -0.26 -0.29 0.18 0.54 0.04 -0.02 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1506.0396 3004.0539 3018.5566 Red. masses -- 1.0646 1.0485 1.0812 Frc consts -- 1.4227 5.5746 5.8046 IR Inten -- 3.0805 15.0586 9.8418 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.30 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.65 0.17 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.19 0.23 -0.54 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.10 -0.02 0.00 0.00 0.00 0.01 0.00 0.04 -0.13 7 6 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 -0.08 8 1 -0.05 -0.05 -0.01 0.00 0.03 -0.07 0.05 -0.36 0.92 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 12 1 -0.03 -0.02 0.00 0.02 -0.05 0.33 0.00 0.00 0.02 13 1 0.01 0.02 -0.01 0.20 -0.17 -0.12 0.01 -0.01 -0.01 14 1 0.01 -0.01 -0.03 0.17 0.85 -0.19 0.01 0.07 -0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.02 -0.01 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 -- 3060.2175 3061.7758 3071.4714 Red. masses -- 1.0737 1.0466 1.0840 Frc consts -- 5.9243 5.7806 6.0254 IR Inten -- 11.5902 17.7594 18.1815 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.09 0.10 0.38 -0.19 -0.20 0.01 0.00 0.00 2 6 0.00 -0.02 0.02 0.00 0.04 -0.01 0.00 0.00 0.00 3 1 0.02 0.11 -0.40 -0.02 -0.15 0.52 0.00 0.00 0.01 4 1 0.17 0.07 0.10 -0.40 -0.16 -0.23 -0.01 0.00 0.00 5 6 0.00 0.02 -0.07 0.00 0.01 -0.04 0.00 0.00 0.00 6 1 0.05 -0.24 0.81 0.03 -0.14 0.46 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.04 0.10 0.01 -0.03 0.07 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.06 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.07 0.79 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.24 -0.20 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 -0.39 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 -- 3120.7147 3138.8973 3150.8875 Red. masses -- 1.1007 1.1014 1.1030 Frc consts -- 6.3160 6.3939 6.4518 IR Inten -- 18.5064 14.6872 17.1799 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.41 0.21 0.19 0.55 -0.29 -0.29 2 6 0.00 0.00 0.00 0.01 -0.01 -0.09 -0.09 0.00 -0.01 3 1 0.00 0.00 0.00 -0.03 -0.21 0.69 -0.02 -0.01 0.03 4 1 0.00 0.00 0.00 0.38 0.15 0.20 0.58 0.25 0.34 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.04 0.11 0.00 -0.01 0.02 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.04 0.12 0.00 -0.01 -0.03 0.00 0.01 0.03 11 6 -0.05 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.06 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.60 -0.47 -0.36 0.01 0.00 0.00 -0.01 0.01 0.00 14 1 -0.03 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 -- 3180.2826 3737.5253 3831.6349 Red. masses -- 1.0884 1.0676 1.0684 Frc consts -- 6.4860 8.7871 9.2417 IR Inten -- 16.9936 105.6627 44.4790 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.30 0.93 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.18 0.53 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 0.06 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.99 0.13 -0.07 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 821.484081419.978312031.97702 X 0.99993 -0.00074 0.01157 Y 0.00073 1.00000 0.00065 Z -0.01157 -0.00064 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10544 0.06100 0.04263 Rotational constants (GHZ): 2.19693 1.27096 0.88817 Zero-point vibrational energy 429825.8 (Joules/Mol) 102.73084 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.96 110.88 148.23 227.94 252.37 (Kelvin) 280.22 297.93 345.42 396.45 431.26 436.70 494.65 631.13 656.95 750.75 763.86 810.65 994.45 1238.72 1285.91 1366.32 1390.62 1443.03 1463.83 1489.02 1530.14 1617.04 1665.63 1691.23 1712.50 1819.17 1912.40 1961.15 1990.80 2015.76 2029.18 2041.31 2060.30 2094.12 2126.90 2141.61 2145.74 2166.85 4322.16 4343.02 4402.96 4405.21 4419.16 4490.01 4516.17 4533.42 4575.71 5377.46 5512.86 Zero-point correction= 0.163712 (Hartree/Particle) Thermal correction to Energy= 0.175151 Thermal correction to Enthalpy= 0.176095 Thermal correction to Gibbs Free Energy= 0.126156 Sum of electronic and zero-point Energies= -497.672221 Sum of electronic and thermal Energies= -497.660782 Sum of electronic and thermal Enthalpies= -497.659837 Sum of electronic and thermal Free Energies= -497.709777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.909 40.354 105.106 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.251 Vibrational 108.131 34.393 33.864 Vibration 1 0.595 1.979 5.019 Vibration 2 0.599 1.964 3.964 Vibration 3 0.605 1.947 3.396 Vibration 4 0.621 1.893 2.568 Vibration 5 0.627 1.873 2.377 Vibration 6 0.635 1.847 2.182 Vibration 7 0.641 1.830 2.069 Vibration 8 0.657 1.779 1.802 Vibration 9 0.677 1.719 1.561 Vibration 10 0.692 1.674 1.418 Vibration 11 0.695 1.667 1.397 Vibration 12 0.723 1.588 1.194 Vibration 13 0.799 1.386 0.831 Vibration 14 0.815 1.346 0.776 Vibration 15 0.877 1.202 0.606 Vibration 16 0.886 1.182 0.585 Vibration 17 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.938743D-58 -58.027453 -133.613149 Total V=0 0.188229D+18 17.274686 39.776433 Vib (Bot) 0.138038D-71 -71.860002 -165.463770 Vib (Bot) 1 0.458081D+01 0.660942 1.521876 Vib (Bot) 2 0.267339D+01 0.427062 0.983348 Vib (Bot) 3 0.199080D+01 0.299028 0.688538 Vib (Bot) 4 0.127667D+01 0.106080 0.244259 Vib (Bot) 5 0.114684D+01 0.059504 0.137013 Vib (Bot) 6 0.102580D+01 0.011062 0.025472 Vib (Bot) 7 0.960300D+00 -0.017593 -0.040510 Vib (Bot) 8 0.816697D+00 -0.087939 -0.202488 Vib (Bot) 9 0.699383D+00 -0.155285 -0.357557 Vib (Bot) 10 0.634555D+00 -0.197531 -0.454831 Vib (Bot) 11 0.625327D+00 -0.203893 -0.469480 Vib (Bot) 12 0.538789D+00 -0.268581 -0.618432 Vib (Bot) 13 0.394514D+00 -0.403937 -0.930100 Vib (Bot) 14 0.373554D+00 -0.427647 -0.984694 Vib (Bot) 15 0.308830D+00 -0.510281 -1.174966 Vib (Bot) 16 0.300983D+00 -0.521458 -1.200702 Vib (Bot) 17 0.274928D+00 -0.560782 -1.291247 Vib (V=0) 0.276781D+04 3.442136 7.925812 Vib (V=0) 1 0.510802D+01 0.708252 1.630812 Vib (V=0) 2 0.321975D+01 0.507822 1.169302 Vib (V=0) 3 0.255263D+01 0.406988 0.937125 Vib (V=0) 4 0.187109D+01 0.272096 0.626523 Vib (V=0) 5 0.175110D+01 0.243311 0.560244 Vib (V=0) 6 0.164117D+01 0.215153 0.495408 Vib (V=0) 7 0.158267D+01 0.199391 0.459114 Vib (V=0) 8 0.145760D+01 0.163638 0.376790 Vib (V=0) 9 0.135973D+01 0.133453 0.307286 Vib (V=0) 10 0.130787D+01 0.116566 0.268403 Vib (V=0) 11 0.130065D+01 0.114159 0.262861 Vib (V=0) 12 0.123505D+01 0.091683 0.211109 Vib (V=0) 13 0.113690D+01 0.055722 0.128305 Vib (V=0) 14 0.112413D+01 0.050818 0.117012 Vib (V=0) 15 0.108769D+01 0.036504 0.084053 Vib (V=0) 16 0.108360D+01 0.034870 0.080290 Vib (V=0) 17 0.107060D+01 0.029628 0.068220 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.551120D+06 5.741246 13.219708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002116 -0.000000854 -0.000000577 2 6 0.000001187 -0.000006099 0.000003274 3 1 0.000000424 0.000001483 0.000001045 4 1 -0.000001192 0.000001361 0.000001070 5 6 -0.000007979 0.000010020 -0.000003238 6 1 0.000003762 0.000000130 -0.000001150 7 6 0.000005734 -0.000002961 0.000006577 8 1 0.000001653 -0.000000554 -0.000001681 9 6 -0.000001632 0.000003184 -0.000002317 10 1 0.000000689 0.000002521 -0.000000182 11 6 -0.000001398 0.000001369 -0.000003773 12 1 0.000002067 0.000001062 0.000001975 13 1 -0.000000385 -0.000002188 -0.000001350 14 1 -0.000002002 -0.000002851 0.000001996 15 8 0.000001609 -0.000009587 -0.000000787 16 8 0.000004781 0.000006948 0.000004896 17 1 -0.000005027 0.000001316 -0.000002807 18 8 -0.000003444 -0.000001881 0.000002448 19 8 0.000006416 -0.000003803 -0.000005408 20 1 -0.000007379 0.000001382 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010020 RMS 0.000003666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007014 RMS 0.000002176 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 --- 0.00066 0.00101 0.00193 0.00504 0.00698 Eigenvalues --- 0.00820 0.01374 0.02236 0.03590 0.04076 Eigenvalues --- 0.04404 0.04498 0.04731 0.05451 0.05533 Eigenvalues --- 0.05664 0.06372 0.06819 0.07295 0.10989 Eigenvalues --- 0.12046 0.12400 0.13185 0.13472 0.13957 Eigenvalues --- 0.14727 0.16401 0.17247 0.18396 0.19219 Eigenvalues --- 0.19542 0.20195 0.22168 0.26852 0.28679 Eigenvalues --- 0.29089 0.30783 0.31495 0.31749 0.32303 Eigenvalues --- 0.33225 0.33886 0.34123 0.34164 0.34557 Eigenvalues --- 0.34807 0.35002 0.35291 0.35876 0.37103 Eigenvalues --- 0.43867 0.50336 0.52581 0.53130 Angle between quadratic step and forces= 70.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00159853 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 3 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 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 R2 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R3 2.05634 0.00000 0.00000 0.00001 0.00001 2.05635 R4 2.86883 -0.00001 0.00000 -0.00002 -0.00002 2.86881 R5 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R6 2.89912 0.00000 0.00000 0.00002 0.00002 2.89914 R7 2.69346 0.00000 0.00000 0.00000 0.00000 2.69346 R8 2.07391 0.00000 0.00000 -0.00002 -0.00002 2.07389 R9 2.80903 0.00000 0.00000 0.00001 0.00001 2.80904 R10 2.70184 0.00000 0.00000 0.00003 0.00003 2.70187 R11 2.04644 0.00000 0.00000 -0.00001 -0.00001 2.04643 R12 2.79931 0.00000 0.00000 0.00000 0.00000 2.79931 R13 2.06371 0.00000 0.00000 0.00007 0.00007 2.06377 R14 2.05920 0.00000 0.00000 -0.00005 -0.00005 2.05915 R15 2.07270 0.00000 0.00000 0.00000 0.00000 2.07270 R16 2.69367 -0.00001 0.00000 -0.00003 -0.00003 2.69364 R17 1.81844 0.00001 0.00000 0.00001 0.00001 1.81845 R18 2.69110 0.00000 0.00000 0.00002 0.00002 2.69112 R19 1.82807 0.00001 0.00000 0.00002 0.00002 1.82809 A1 1.88890 0.00000 0.00000 0.00001 0.00001 1.88891 A2 1.90043 0.00000 0.00000 0.00000 0.00000 1.90044 A3 1.92276 0.00000 0.00000 -0.00004 -0.00004 1.92272 A4 1.89613 0.00000 0.00000 -0.00001 -0.00001 1.89613 A5 1.92423 0.00000 0.00000 0.00003 0.00003 1.92427 A6 1.93056 0.00000 0.00000 0.00001 0.00001 1.93056 A7 1.92690 0.00000 0.00000 -0.00001 -0.00001 1.92689 A8 1.94027 0.00000 0.00000 -0.00001 -0.00001 1.94026 A9 1.83237 0.00000 0.00000 0.00003 0.00003 1.83241 A10 1.91336 0.00000 0.00000 -0.00003 -0.00003 1.91332 A11 1.89186 0.00000 0.00000 0.00002 0.00002 1.89188 A12 1.95738 0.00000 0.00000 -0.00001 -0.00001 1.95737 A13 1.88639 0.00000 0.00000 0.00002 0.00002 1.88642 A14 1.95887 0.00000 0.00000 -0.00004 -0.00004 1.95883 A15 1.97396 0.00000 0.00000 -0.00003 -0.00003 1.97394 A16 1.92753 0.00000 0.00000 -0.00001 -0.00001 1.92752 A17 1.74863 0.00000 0.00000 0.00002 0.00002 1.74865 A18 1.95595 0.00000 0.00000 0.00004 0.00004 1.95599 A19 2.07534 0.00000 0.00000 -0.00002 -0.00002 2.07532 A20 2.09850 0.00000 0.00000 -0.00009 -0.00009 2.09842 A21 2.07944 0.00000 0.00000 0.00011 0.00011 2.07955 A22 1.94469 0.00000 0.00000 -0.00002 -0.00002 1.94467 A23 1.95006 0.00000 0.00000 0.00005 0.00005 1.95012 A24 1.93371 0.00000 0.00000 -0.00002 -0.00002 1.93369 A25 1.89923 0.00000 0.00000 -0.00006 -0.00006 1.89918 A26 1.85736 0.00000 0.00000 -0.00010 -0.00010 1.85727 A27 1.87504 0.00000 0.00000 0.00014 0.00014 1.87518 A28 1.91373 0.00000 0.00000 0.00002 0.00002 1.91375 A29 1.76503 0.00000 0.00000 0.00002 0.00002 1.76505 A30 1.90368 0.00000 0.00000 0.00001 0.00001 1.90369 A31 1.74434 0.00000 0.00000 -0.00002 -0.00002 1.74433 D1 -1.15027 0.00000 0.00000 0.00016 0.00016 -1.15011 D2 0.97720 0.00000 0.00000 0.00011 0.00011 0.97731 D3 3.09745 0.00000 0.00000 0.00012 0.00012 3.09757 D4 3.04930 0.00000 0.00000 0.00016 0.00016 3.04946 D5 -1.10641 0.00000 0.00000 0.00010 0.00010 -1.10631 D6 1.01384 0.00000 0.00000 0.00011 0.00011 1.01395 D7 0.95173 0.00000 0.00000 0.00014 0.00014 0.95187 D8 3.07919 0.00000 0.00000 0.00009 0.00009 3.07928 D9 -1.08374 0.00000 0.00000 0.00010 0.00010 -1.08365 D10 0.93471 0.00000 0.00000 0.00001 0.00001 0.93472 D11 -1.19510 0.00000 0.00000 0.00003 0.00003 -1.19506 D12 2.85410 0.00000 0.00000 0.00004 0.00004 2.85414 D13 3.07004 0.00000 0.00000 -0.00003 -0.00003 3.07001 D14 0.94023 0.00000 0.00000 0.00000 0.00000 0.94022 D15 -1.29376 0.00000 0.00000 0.00000 0.00000 -1.29376 D16 -1.11076 0.00000 0.00000 -0.00002 -0.00002 -1.11078 D17 3.04261 0.00000 0.00000 0.00000 0.00000 3.04261 D18 0.80863 0.00000 0.00000 0.00000 0.00000 0.80863 D19 2.75576 0.00000 0.00000 -0.00006 -0.00006 2.75569 D20 0.69639 0.00000 0.00000 -0.00009 -0.00009 0.69630 D21 -1.41842 0.00000 0.00000 -0.00006 -0.00006 -1.41847 D22 -0.31242 0.00000 0.00000 -0.00098 -0.00098 -0.31340 D23 3.09161 0.00000 0.00000 -0.00100 -0.00100 3.09061 D24 -2.41864 0.00000 0.00000 -0.00098 -0.00098 -2.41962 D25 0.98540 0.00000 0.00000 -0.00100 -0.00100 0.98440 D26 1.93106 0.00000 0.00000 -0.00101 -0.00101 1.93004 D27 -0.94809 0.00000 0.00000 -0.00104 -0.00104 -0.94913 D28 1.14106 0.00000 0.00000 -0.00009 -0.00009 1.14098 D29 -3.13843 0.00000 0.00000 -0.00006 -0.00006 -3.13848 D30 -1.09444 0.00000 0.00000 -0.00005 -0.00005 -1.09449 D31 -0.68751 0.00000 0.00000 -0.00383 -0.00383 -0.69134 D32 -2.81619 0.00000 0.00000 -0.00378 -0.00378 -2.81997 D33 1.37687 0.00000 0.00000 -0.00398 -0.00398 1.37289 D34 2.71714 0.00000 0.00000 -0.00383 -0.00383 2.71330 D35 0.58846 0.00000 0.00000 -0.00379 -0.00379 0.58467 D36 -1.50167 0.00000 0.00000 -0.00398 -0.00398 -1.50565 D37 -1.90095 0.00000 0.00000 0.00007 0.00007 -1.90087 D38 -1.65621 0.00000 0.00000 0.00007 0.00007 -1.65614 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009073 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-3.324487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE348\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.1190876112,2.6934238602,-0.6419131055\C,-0.77794 75588,2.2827065777,-0.1818877118\H,-0.8107867585,2.6136380544,0.856519 0332\H,-1.6507408887,2.6752668024,-0.6998063597\C,-0.7534735261,0.7662 930076,-0.2495923424\H,-0.8150148105,0.4301842285,-1.2877952764\C,0.51 72088122,0.2031571859,0.399910416\H,0.592099773,0.6144887421,1.4146152 915\C,1.7392348754,0.5257753738,-0.382506615\H,1.6336768674,0.83036789 87,-1.4163435062\C,3.073632405,0.1215286295,0.1178025564\H,3.150365835 1,0.2517560031,1.1993580379\H,3.8724844948,0.6865218945,-0.3618104499\ H,3.2581911448,-0.941344999,-0.080355758\O,-1.9347620725,0.3479067288, 0.4294074424\O,-2.2910055007,-0.9658242228,0.0062649747\H,-3.078528822 7,-0.7854315969,-0.5164625645\O,0.4234472129,-1.1918619049,0.698781128 7\O,0.3197222718,-1.9227244957,-0.5190248019\H,-0.6419523651,-2.006319 7679,-0.5822813897\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8359325 \S2=0.754756\S2-1=0.\S2A=0.750017\RMSD=2.544e-09\RMSF=3.666e-06\ZeroPo int=0.163712\Thermal=0.1751509\Dipole=-0.4450832,0.9301255,-0.7802112\ DipoleDeriv=-0.0366857,-0.067103,0.062877,-0.0669514,0.0413875,0.00291 95,0.0636965,0.019813,0.0435967,-0.0129756,-0.0191383,0.015417,-0.0256 809,-0.0577094,0.0205247,0.0230319,0.0515193,0.0994281,0.0776067,0.012 9164,-0.011356,0.0096259,0.0373597,-0.0012575,0.0020786,-0.0755691,-0. 0916809,-0.0622798,0.1012284,-0.0777453,0.0509834,0.0049072,0.0138262, -0.0746709,0.0304789,0.0321456,0.6587314,0.1696045,-0.0806976,0.048680 9,0.2793634,-0.0439497,-0.1212482,-0.0723237,0.2729175,-0.0204857,-0.0 414282,-0.0190289,-0.001681,0.0122129,-0.0755786,0.0099024,-0.0124938, -0.0955562,0.4006342,-0.006148,-0.0385527,0.1223933,0.5809328,-0.02913 09,-0.1370958,-0.0924294,0.2053914,0.0263262,-0.0026292,-0.0030201,-0. 0312994,-0.0260265,-0.049539,0.0163166,-0.0318003,-0.0909663,0.0656345 ,-0.0708556,0.0704993,-0.0307071,-0.2320688,-0.0820032,0.0352429,-0.08 14095,0.0970252,-0.0279845,0.0050014,-0.0497781,0.0132354,0.11057,0.04 40872,-0.0247642,0.0885793,-0.0792413,-0.0393482,0.0401345,-0.018937,0 .1257903,0.0718928,0.0203614,0.0174048,0.0251668,0.0634007,0.0365381,0 .0161308,0.0220578,-0.0109479,0.0737024,-0.0323766,-0.0469228,-0.01989 34,-0.124739,-0.0915875,-0.0556901,0.0419087,-0.1023735,0.027109,0.049 6416,0.0586104,0.0572196,0.0327192,0.0182126,0.0101062,-0.010153,0.075 2026,-0.0748591,-0.0281884,-0.0180008,-0.0350532,0.068202,-0.5728594,0 .0092132,0.0230805,0.0385189,-0.1122812,0.0353668,0.1638851,0.133906,- 0.2369215,-0.3865658,-0.1263809,0.1247648,-0.1366694,-0.3843576,0.0077 311,0.0793175,-0.1068347,-0.2243374,0.2820104,0.0614693,-0.0573127,0.0 527133,0.2017905,0.0274973,-0.0599805,0.009562,0.2573245,-0.4263545,0. 0664514,0.0585684,-0.0662628,-0.4395914,0.114226,0.0655188,0.2040026,- 0.1650708,-0.2190922,-0.0492648,-0.0578854,-0.0244482,-0.4657724,0.012 0689,-0.0532062,-0.0700998,-0.2720353,0.3305248,-0.053618,0.0052933,-0 .0401224,0.3514383,-0.0062267,0.0008839,-0.0223405,0.2083976\Polar=92. 3947567,2.2799585,87.2264175,1.6444625,1.6262832,71.7688706\PG=C01 [X( C5H11O4)]\NImag=0\\0.24983082,0.09163448,0.09271497,-0.10545054,-0.047 11085,0.09960317,-0.23122171,-0.08247364,0.09578922,0.59304517,-0.0848 9801,-0.08547985,0.04408033,0.00052628,0.48074379,0.09619567,0.0430880 0,-0.09535906,0.00262181,-0.01071080,0.57741548,0.00031858,0.00923889, 0.02560503,-0.04799167,0.00393658,0.00712945,0.04641686,0.00084903,0.0 0354211,0.01267038,0.00317951,-0.07038838,-0.07300608,-0.00398838,0.07 864709,-0.00095315,-0.00359179,-0.01162385,0.00712889,-0.07487919,-0.2 9174019,-0.00808581,0.08325810,0.31477202,-0.01877138,0.00958098,-0.01 334149,-0.22362862,0.07821135,-0.10618660,0.00185988,-0.00148244,0.001 77227,0.23929485,-0.00978569,0.00440967,-0.00754378,0.07495579,-0.0797 8885,0.04465652,-0.00880460,0.00305738,-0.00396534,-0.08473460,0.08872 517,0.01158050,-0.00639731,0.00713208,-0.10596836,0.04563527,-0.111247 78,-0.02521034,0.01137116,-0.01303012,0.11554834,-0.04908042,0.1151836 4,0.00006277,-0.02797431,-0.00284056,-0.07855988,0.00704075,-0.0010295 4,-0.00139953,0.00173741,-0.00017005,-0.00076583,0.02971209,0.00323821 ,0.45978920,0.00076998,-0.00734332,-0.00113557,0.01763619,-0.19377875, -0.01440301,-0.00094044,-0.01218574,-0.00129285,-0.00148254,-0.0140152 0,-0.00139757,-0.00651776,0.51407638,-0.00103591,0.01588757,-0.0009387 2,0.00096641,-0.01094570,-0.08279735,0.00043110,-0.03540667,-0.0015325 0,0.00098338,0.01732365,0.00024825,0.01294239,0.06930088,0.59318918,0. 00016749,-0.00002578,-0.00015596,0.00044189,0.00111538,-0.00015453,0.0 0063037,-0.00015476,0.00014263,0.00024111,-0.00000964,0.00070140,-0.05 127636,-0.00875303,-0.02607609,0.06460614,-0.00036797,0.00104136,0.000 42053,-0.00152336,-0.01135919,-0.03142815,-0.00002230,-0.00608896,0.00 005495,0.00046113,0.00143912,0.00027666,-0.00236228,-0.07246421,-0.078 96669,0.00759767,0.08128005,-0.00015718,-0.00072795,0.00005672,-0.0008 6581,0.00039578,0.00260895,0.00010505,0.00098049,0.00112360,0.00037415 ,-0.00043241,0.00050560,-0.02182411,-0.07357275,-0.27698275,0.01534947 ,0.08100185,0.30435028,-0.00033934,-0.00034512,0.00048447,0.00500701,0 .00693323,-0.00139318,0.00007110,-0.00150672,-0.00047584,0.00028460,-0 .00369455,-0.00022043,-0.13353586,0.01757234,-0.03968690,-0.00268924,0 .00286468,-0.00280960,0.48946512,0.00035867,0.00000746,0.00051244,0.02 607217,-0.01778290,0.01550485,0.00053906,0.00137270,0.00067693,-0.0000 4653,-0.00484760,-0.00047010,0.02649490,-0.08199353,0.01006033,-0.0091 5218,0.00590605,-0.00613768,-0.00721473,0.40046894,0.00006510,0.000449 35,0.00004510,0.00106306,0.00116848,0.00046748,0.00146010,-0.00199566, 0.00072312,0.00069039,-0.00172300,0.00016972,-0.04822464,0.00840008,-0 .11077966,-0.02668244,0.01246317,-0.01493394,0.00643308,0.03082129,0.6 0270931,-0.00002335,0.00015252,0.00007936,0.00103450,-0.00143023,0.000 06984,-0.00002806,0.00063578,0.00044435,0.00005740,-0.00021429,0.00029 500,-0.00436389,-0.00803583,-0.02787066,-0.00394311,0.00187124,-0.0019 8813,-0.05094393,-0.00251066,-0.01328853,0.05402092,-0.00013233,0.0000 6120,0.00007377,0.00016887,0.00103174,0.00133779,0.00035893,-0.0001371 0,-0.00029284,-0.00014560,-0.00000972,-0.00007747,0.00198929,0.0039469 5,0.01068018,0.00211912,-0.00070055,0.00110825,-0.00446037,-0.07207264 ,-0.07717960,0.00664872,0.10090187,-0.00004753,-0.00003640,-0.00008890 ,0.00045717,-0.00055984,0.00046093,-0.00030741,0.00085429,0.00031119,0 .00009020,0.00007880,0.00044813,-0.00131423,-0.00434986,-0.01512955,-0 .00180797,0.00098230,-0.00036297,-0.02035428,-0.08928987,-0.25835184,0 .01793430,0.09310263,0.28322875,-0.00110026,0.00061427,-0.00001409,-0. 00099443,0.00090534,0.00017701,-0.00023816,0.00005499,0.00017019,0.000 00605,0.00002104,0.00001868,-0.02664990,-0.00323425,0.01537018,0.00145 470,-0.00081342,0.00090025,-0.18281335,-0.00952638,0.05089796,0.001001 42,-0.00069001,0.00345125,0.52140062,0.00090127,-0.00055693,-0.0004314 7,0.00058764,-0.00069819,0.00048934,-0.00015804,0.00006782,0.00007384, 0.00034080,0.00025642,-0.00004055,0.00419882,0.00541251,-0.00706195,0. 00061188,0.00010454,0.00043963,-0.00679102,-0.05093906,0.01432620,0.00 492835,0.00312896,0.00012469,-0.04319529,0.17663695,0.00000066,0.00085 003,0.00024220,-0.00014222,-0.00054980,0.00030248,0.00009303,0.0002467 4,-0.00013668,0.00005306,0.00026644,-0.00004038,-0.00625039,-0.0062942 8,0.00823645,-0.00175893,-0.00016140,0.00034081,0.05632942,0.02299845, -0.12453753,0.02505475,0.00715303,-0.01718377,0.00679079,-0.16508006,0 .55538195,-0.00010898,0.00042071,0.00020105,-0.00041439,0.00006629,0.0 0001085,0.00015501,-0.00012685,-0.00006882,-0.00001475,0.00005464,-0.0 0005279,0.00074778,-0.00021409,0.00231286,-0.00043918,-0.00029300,-0.0 0062709,0.00582985,-0.00428030,0.02177637,-0.00282419,-0.00068625,0.00 185137,-0.05850159,0.01038426,-0.02481443,0.06014848,0.00074673,-0.000 46584,-0.00030738,0.00008209,-0.00017768,-0.00013820,0.00003586,-0.000 03670,-0.00003345,-0.00005667,-0.00000875,-0.00002538,0.00089828,-0.00 023555,0.00010552,-0.00040463,0.00007081,-0.00025478,0.00028310,0.0042 1319,0.00841981,-0.00022301,-0.00035348,-0.00126446,0.01036831,-0.0392 4975,0.08356688,-0.01141976,0.03524761,0.00005487,-0.00064106,0.000013 81,0.00026313,0.00026222,0.00000443,-0.00017196,0.00004611,0.00012382, -0.00014920,-0.00015251,0.00010538,-0.00113478,0.00078815,-0.00013751, 0.00079895,-0.00009667,0.00037294,-0.00472684,0.00181188,-0.00909770,0 .00182988,0.00074716,-0.00119101,-0.02395928,0.09286461,-0.31079693,0. 02629852,-0.09647563,0.32445805,0.00000640,0.00024148,-0.00003375,0.00 017002,-0.00026935,0.00000404,0.00002655,0.00000687,-0.00004141,0.0000 8219,0.00007857,-0.00004818,-0.00045602,-0.00200963,0.00264700,-0.0002 0410,0.00002053,-0.00021518,-0.02490108,0.00684702,-0.00686309,0.00119 163,0.00028721,-0.00061140,-0.20949549,0.04052086,-0.04713722,0.000769 51,-0.00079827,0.00184541,0.51676206,0.00006697,0.00022000,-0.00006162 ,0.00034965,-0.00026852,-0.00000026,0.00001808,-0.00001188,-0.00004683 ,0.00011184,0.00000112,-0.00007420,-0.00098310,-0.00047026,0.00160740, -0.00015359,-0.00004014,0.00006197,-0.00976328,0.00379224,-0.00184254, 0.00020469,0.00036837,0.00038182,0.03975195,-0.06243856,0.02742484,0.0 0574112,0.00263662,0.00055166,0.03089499,0.49434451,-0.00007710,-0.000 22850,-0.00004690,0.00029370,0.00019396,0.00008363,-0.00007183,-0.0000 5279,0.00001704,0.00004142,-0.00015190,-0.00000070,0.00045494,0.001936 24,-0.00333826,0.00015710,0.00012945,0.00043259,0.01504334,-0.00894837 ,0.00932436,0.00109860,-0.00003578,0.00059904,-0.04670039,0.02815945,- 0.10193197,-0.02548033,0.01052599,-0.00380964,-0.02713526,-0.01303421, 0.55472603,-0.00003067,-0.00011879,-0.00000381,0.00009104,0.00005973,- 0.00003253,-0.00005413,0.00001885,0.00003419,-0.00002035,-0.00002400,0 .00003148,0.00002212,0.00035167,-0.00023482,0.00010931,0.00001346,0.00 022986,0.00201091,-0.00022272,-0.00156375,-0.00032830,0.00015667,0.000 79853,-0.00189157,-0.00082029,-0.03103636,-0.00443049,0.00114486,-0.00 128948,-0.05040625,-0.00523080,-0.01466074,0.05261753,-0.00000332,0.00 001005,0.00006035,-0.00001797,0.00002506,-0.00001473,0.00004174,-0.000 00270,-0.00002539,-0.00002452,-0.00001884,-0.00000843,0.00001324,-0.00 007750,0.00010073,-0.00002560,-0.00002112,-0.00005579,-0.00045871,0.00 054482,-0.00037280,0.00000883,-0.00003346,-0.00031326,0.00274052,-0.00 071205,0.01236119,0.00223878,0.00012361,0.00079764,-0.00552209,-0.0463 6801,-0.03299011,-0.00018501,0.04935130,-0.00000565,-0.00008680,-0.000 03235,0.00002884,0.00002487,-0.00005096,-0.00004515,0.00000946,0.00003 972,-0.00001888,0.00000797,0.00001968,0.00018056,0.00020651,0.00030151 ,0.00020924,-0.00002872,0.00007660,0.00125180,0.00106055,0.00053702,-0 .00093492,-0.00023061,0.00044003,-0.00338052,0.00187258,-0.01118001,-0 .00196714,-0.00110266,0.00017316,-0.01324471,-0.03288966,-0.30298773,0 .01925614,0.03498811,0.33051294,-0.00001106,0.00000062,0.00000392,-0.0 0007642,-0.00006243,-0.00002997,0.00000584,0.00000988,0.00001110,-0.00 003669,0.00007183,-0.00000532,0.00003333,-0.00080299,0.00113727,-0.000 06794,-0.00000417,-0.00007600,-0.00365992,0.00160139,-0.00425852,0.000 20972,0.00010086,-0.00006277,-0.02277917,-0.01298411,0.01570513,0.0013 2803,0.00054983,-0.00027272,-0.18636083,-0.10393378,0.08505124,0.00205 688,0.00265701,-0.00130955,0.20582863,0.00000550,-0.00003284,0.0000287 2,-0.00002995,0.00006165,-0.00003688,0.00000239,-0.00000500,-0.0000018 8,-0.00002562,-0.00000795,0.00000756,0.00020388,0.00029771,-0.00025517 ,0.00002934,-0.00001719,0.00002693,0.00234661,-0.00096084,0.00101817,- 0.00016839,-0.00007662,0.00011186,0.01073356,0.00492421,-0.00626100,-0 .00066290,0.00019810,-0.00019127,-0.10455026,-0.11717361,0.06326054,0. 00525298,0.00198422,-0.00235658,0.11026481,0.12682684,0.00000197,0.000 00635,0.00002825,0.00001580,-0.00000273,-0.00002976,0.00000430,0.00000 863,-0.00001164,-0.00001010,-0.00000287,0.00000065,-0.00005641,0.00004 032,0.00047760,0.00002983,-0.00003752,0.00000982,-0.00099661,0.0014090 1,-0.00042414,-0.00031805,0.00006654,0.00032778,-0.00840971,-0.0068097 9,0.00619808,0.00044634,-0.00093521,0.00048684,0.08492744,0.06301336,- 0.10357703,0.02256193,0.01735248,-0.01128020,-0.09340088,-0.07030660,0 .10527030,-0.00003065,-0.00014498,0.00004622,-0.00009060,0.00009703,-0 .00003229,-0.00000900,0.00000240,0.00002332,-0.00008429,-0.00000101,0. 00003270,0.00020980,-0.00017710,0.00000275,0.00002249,0.00003121,-0.00 002762,0.00091403,0.00170884,-0.00210277,0.00001353,-0.00020661,0.0000 1664,-0.01199475,0.02816984,0.00284887,-0.00051634,-0.00049365,-0.0002 6789,-0.04662741,0.04239166,0.00976978,0.00032543,-0.00147178,0.000148 82,0.00396274,-0.02310834,-0.00480653,0.05449728,0.00001735,0.00007558 ,-0.00002827,0.00002079,-0.00002740,0.00000451,0.00000801,-0.00000589, -0.00000965,0.00004302,-0.00000396,-0.00000981,-0.00016598,0.00007439, -0.00008482,0.00000152,-0.00002187,-0.00000431,-0.00055938,-0.00156007 ,0.00118511,-0.00007276,0.00000995,-0.00015527,0.01081447,-0.00704505, 0.00281224,0.00065644,-0.00012491,0.00001709,0.03184383,-0.27805863,-0 .04894225,0.00009045,-0.00435403,-0.00090239,0.00223364,-0.01631529,-0 .00364283,-0.04460425,0.30653878,0.00000092,-0.00004034,0.00000341,-0. 00006352,0.00003817,-0.00005156,-0.00001434,0.00000138,0.00001368,-0.0 0003137,0.00002138,0.00001759,0.00014254,0.00013180,0.00014882,0.00003 847,-0.00001076,0.00000092,0.00070601,0.00043328,-0.00006948,-0.000283 84,-0.00018725,0.00019338,-0.00321108,0.01150328,0.00140341,-0.0003664 0,-0.00128551,-0.00056658,0.00720405,-0.04325091,-0.04998767,0.0051841 6,-0.03205636,-0.00697569,-0.00246829,0.01499308,0.00243992,-0.0065663 1,0.04995616,0.05349858,0.00026539,0.00069221,-0.00021447,-0.00482218, -0.01267088,0.00368941,0.00042816,0.00077948,-0.00002355,0.00114531,0. 00047456,-0.00024510,-0.16361294,0.00732887,0.07958736,-0.01191302,-0. 00732479,0.01162582,-0.04345003,-0.01328009,0.02572864,0.00214831,-0.0 0067599,-0.00005653,-0.00573671,0.00445449,-0.00750868,0.00024098,-0.0 0017958,0.00018212,-0.00139398,-0.00115647,0.00245743,0.00012218,-0.00 005371,-0.00011744,-0.00100879,0.00029394,-0.00023218,-0.00024091,0.00 020986,-0.00004288,0.30198502,-0.00028535,-0.00560494,-0.00086055,-0.0 3351932,-0.02468334,0.01775935,-0.00047038,0.00128917,0.00012877,-0.00 084308,0.00217684,0.00020683,-0.03342310,-0.07141802,0.00740197,0.0040 9619,-0.00039955,-0.00220391,0.00485029,0.00345951,-0.00419066,-0.0002 2224,-0.00018031,-0.00013464,0.00188873,-0.00017265,0.00122552,-0.0000 0462,-0.00011702,0.00004351,0.00030959,0.00022292,-0.00018580,-0.00002 704,0.00000487,-0.00000090,0.00016701,-0.00002429,0.00000579,-0.000016 81,0.00000589,-0.00001188,0.10752867,0.32890783,-0.00061715,-0.0021169 3,0.00065210,-0.00128622,0.00299555,0.00245862,-0.00084643,-0.00027475 ,0.00053052,0.00023989,-0.00041029,-0.00008131,0.06050561,-0.02035539, -0.11624192,0.03845403,0.01364026,-0.02221193,0.00001376,0.00008161,0. 00713670,0.00085830,-0.00047366,0.00163655,-0.00079839,0.00052064,0.00 045316,-0.00066699,-0.00012213,0.00034821,-0.00025587,0.00003478,0.000 29494,0.00013659,-0.00002126,0.00005912,0.00001228,-0.00002660,-0.0000 3230,0.00008473,-0.00003185,-0.00001821,-0.08717172,0.08798852,0.18869 449,0.00068187,-0.00169558,0.00001530,-0.00641282,-0.00029353,0.001501 38,-0.00016158,-0.00019817,-0.00008605,0.00020436,-0.00011839,0.000302 38,-0.00296142,-0.03981095,-0.01738781,0.00248921,0.00093089,-0.001237 14,0.00025354,-0.00104910,0.00042806,0.00000501,-0.00026720,0.00011467 ,0.00031556,-0.00003981,0.00024453,-0.00002139,0.00001697,-0.00002143, 0.00006416,0.00014120,0.00006517,-0.00000863,-0.00001737,-0.00004312,- 0.00002235,-0.00003841,-0.00000405,0.00002310,0.00002739,-0.00000887,- 0.07666191,-0.05019407,-0.00669613,0.44674928,0.00031592,-0.00295626,- 0.00040690,-0.01013836,0.00147845,0.00408601,0.00031969,0.00062715,-0. 00007541,0.00022550,0.00073783,-0.00004726,-0.00340801,-0.03201622,-0. 00123774,0.00251765,0.00236266,-0.00120368,0.00154392,-0.00035710,0.00 046298,-0.00000926,0.00015542,0.00009682,0.00013862,0.00007711,0.00014 963,0.00005365,-0.00009408,-0.00016618,0.00001702,0.00003400,-0.000073 24,-0.00002250,-0.00002414,-0.00000685,0.00000686,0.00000585,-0.000003 07,-0.00011298,0.00003941,-0.00000948,-0.03976403,-0.21848204,-0.05132 042,-0.03106157,0.31450818,0.00028397,0.00073247,0.00043071,0.00242766 ,0.00258936,0.00000456,0.00030303,0.00091753,0.00018620,0.00006513,-0. 00029940,-0.00010936,0.00173071,0.01735311,0.00194317,-0.00107244,0.00 212174,0.00448953,-0.00098660,-0.00193799,0.00130033,0.00044898,-0.000 01673,0.00016826,-0.00037128,0.00029332,-0.00016343,-0.00001307,-0.000 03884,-0.00002696,-0.00006561,-0.00004093,0.00005886,0.00000061,-0.000 00183,0.00000216,-0.00002888,0.00002493,-0.00001152,-0.00006265,0.0000 1423,-0.00001504,-0.02161733,-0.09912725,-0.05729664,0.24826136,0.0048 2211,0.20174143,0.00005617,0.00022233,-0.00000397,0.00047972,0.0001313 8,0.00006460,-0.00000346,0.00007130,0.00005143,0.00001608,-0.00009264, -0.00005489,-0.00342405,-0.00103063,-0.00109523,-0.00056771,-0.0005000 7,0.00020330,-0.00001639,0.00049215,-0.00012443,0.00009828,-0.00006715 ,0.00007249,0.00007784,-0.00006940,0.00011392,-0.00003725,-0.00000403, 0.00003241,0.00002975,0.00001391,-0.00004484,0.00000409,0.00000490,0.0 0001749,0.00004500,0.00000149,0.00000186,0.00002145,-0.00002432,0.0000 0044,-0.00142401,0.00062142,-0.00074641,-0.35096658,0.07601133,-0.2299 6452,0.35622430,0.00020070,-0.00023933,0.00014579,-0.00085592,0.000094 33,0.00025570,0.00003191,0.00014419,0.00005917,0.00006143,-0.00023786, 0.00010475,0.00026872,-0.00233008,-0.00591940,0.00010255,0.00053604,0. 00093401,-0.00064424,-0.00097043,0.00067836,0.00014162,-0.00003051,0.0 0009344,-0.00010810,0.00021302,-0.00008546,0.00000347,-0.00000900,-0.0 0000607,-0.00002683,-0.00002986,0.00003142,-0.00000109,-0.00000277,-0. 00000255,-0.00000521,0.00001934,-0.00000738,-0.00001601,-0.00000082,0. 00000556,-0.04553457,-0.01559691,-0.02739166,0.12112429,-0.06685383,0. 07280597,-0.07543420,0.08423883,0.00004068,0.00023199,-0.00001007,0.00 059489,0.00021313,-0.00042866,-0.00007997,-0.00010199,-0.00005894,-0.0 0005898,0.00005211,0.00008646,0.00011970,0.00090694,0.00178356,0.00029 255,0.00007157,-0.00057362,0.00005018,-0.00025547,-0.00050315,-0.00008 385,0.00005191,-0.00007392,0.00013050,-0.00009004,0.00011908,0.0000134 4,0.00002172,-0.00001425,0.00003272,0.00002035,-0.00004644,-0.00000902 ,0.00000134,-0.00000784,0.00001748,0.00000187,0.00000588,-0.00000087,- 0.00000605,0.00000796,-0.00786593,-0.00613475,-0.00701553,-0.22610014, 0.04736921,-0.15059012,0.23238028,-0.04280153,0.15687382,0.00028252,0. 00018475,-0.00016372,-0.00555326,0.00047181,-0.00333872,0.00001409,-0. 00012968,0.00019529,0.00012160,0.00208672,0.00014866,0.00466923,0.0275 1380,-0.00362968,0.00006902,-0.00064187,-0.00016744,-0.05904632,-0.014 30503,0.00031275,0.00143224,-0.00322271,-0.00060068,-0.00120380,-0.030 35922,0.01375556,-0.00222696,-0.00040808,0.00125163,0.00088073,0.00158 380,-0.00001556,-0.00028490,0.00011695,-0.00015658,0.00049593,-0.00057 258,0.00021513,-0.00035799,-0.00062168,-0.00038412,0.00413176,-0.00013 043,-0.00112599,-0.00280729,-0.00024121,-0.00158706,-0.00027052,0.0007 5489,-0.00015796,0.10297445,-0.00039669,0.00040021,-0.00002220,0.00529 402,0.00058901,0.00326428,-0.00000231,0.00003722,-0.00020595,-0.000233 39,-0.00203978,-0.00020380,0.00299407,-0.03512189,0.00562095,-0.000418 08,0.00044474,-0.00027383,0.00531549,-0.16555079,0.06192500,-0.0009219 3,-0.02526909,-0.00241185,-0.02067226,-0.02935926,0.01915105,-0.001453 50,-0.00138599,0.00007574,0.00185715,0.00338232,0.00044630,-0.00052676 ,-0.00032415,-0.00057766,0.00018063,0.00019663,-0.00015556,-0.00184475 ,0.00059368,-0.00034339,-0.00310542,0.00207809,-0.00107545,0.00177096, 0.00134200,0.00080878,0.00010966,0.00005528,-0.00005512,0.04044840,0.3 5467653,0.00010639,-0.00037935,-0.00006795,-0.00344086,-0.00018575,-0. 00249728,-0.00015226,0.00016869,0.00026737,-0.00011181,0.00148294,0.00 050521,0.00553200,0.02253942,-0.00088065,0.00011550,-0.00043672,-0.000 52663,-0.00705058,0.03409952,-0.09599213,-0.00335054,-0.03435667,0.000 42150,0.00710082,0.02680962,-0.00940545,0.00216473,-0.00023087,-0.0012 0103,-0.00091582,-0.00130682,0.00049635,0.00039798,0.00009203,0.000205 90,0.00005664,-0.00014951,0.00002160,0.00110344,-0.00032293,0.00000478 ,0.00007028,-0.00110158,0.00150887,0.00115963,-0.00106513,0.00029791,0 .00049507,-0.00041286,-0.00023486,0.03203309,0.03594078,0.34228669,0.0 0000600,0.00021570,-0.00005913,0.00052660,0.00022669,0.00032872,-0.000 14250,0.00013952,-0.00007152,0.00004748,-0.00024428,-0.00001856,-0.002 03272,0.00060187,0.00268728,0.00102159,-0.00028016,0.00092888,-0.00256 193,0.00138615,-0.00853921,0.00117122,-0.00245929,0.00046720,-0.000315 60,-0.00134401,-0.00176423,0.00006512,-0.00006681,-0.00038417,-0.00007 847,0.00010140,-0.00025484,0.00012927,-0.00002052,0.00012086,0.0000311 9,-0.00003632,0.00006591,-0.00003178,0.00006063,0.00010343,0.00060979, 0.00086329,-0.00035800,-0.00933598,0.00418222,0.00063953,-0.00060404,0 .00085641,0.00153394,-0.04738167,-0.03227142,-0.03588389,0.55742800,-0 .00003957,0.00004978,-0.00003270,-0.00042348,0.00041540,-0.00113304,-0 .00008036,-0.00017483,0.00009915,0.00005073,0.00016771,0.00023131,-0.0 0002644,0.00182962,0.00229610,0.00035455,-0.00090088,-0.00111431,-0.00 115922,-0.02251302,-0.04995993,-0.00119209,-0.00982412,0.00246977,-0.0 0011884,0.00075918,0.00015863,-0.00033011,-0.00020344,-0.00034482,0.00 009420,-0.00019350,0.00006687,0.00004563,-0.00012311,-0.00002468,-0.00 011311,0.00009644,-0.00003361,-0.00022624,0.00022475,0.00010296,0.0007 0422,-0.00011605,-0.00066751,0.00400224,-0.00011075,-0.00131815,-0.000 34107,0.00003268,-0.00037662,0.00015921,-0.09485392,-0.06939842,0.0450 3842,0.14402077,-0.00000490,0.00002745,-0.00005353,-0.00012346,0.00006 773,0.00079354,-0.00010739,0.00044582,0.00008565,0.00006794,-0.0000951 6,0.00006695,-0.00134520,0.00170545,-0.00029276,0.00135651,-0.00035180 ,0.00168386,-0.00094432,-0.01299858,-0.00576593,-0.00003498,-0.0009185 4,0.00404475,0.00165982,0.00174117,0.00294680,-0.00116037,-0.00045249, 0.00080548,-0.00006688,-0.00049997,-0.00016835,0.00017235,0.00005806,0 .00012212,-0.00009162,0.00006152,0.00005213,-0.00002364,0.00015392,0.0 0000126,0.00137205,-0.00090252,0.00033066,-0.00064543,-0.00063325,0.00 018088,-0.00003941,0.00005770,-0.00020255,0.00492359,-0.10248523,-0.21 110854,0.02633358,0.13249447,0.23533859,-0.00004062,-0.00042073,0.0000 5692,-0.00102998,-0.00009740,0.00040457,0.00010165,0.00010198,0.000002 54,-0.00003901,0.00026847,-0.00007338,0.00350417,0.00123451,-0.0020508 6,-0.00015268,0.00034258,0.00027851,0.00012121,-0.00391261,0.00279186, 0.00007064,0.00118385,-0.00009104,-0.00054140,0.00066300,-0.00057728,0 .00025073,-0.00007152,-0.00017920,-0.00005939,-0.00015025,0.00000818,- 0.00003348,-0.00002138,0.00000991,0.00002588,0.00005827,-0.00003599,-0 .00000613,0.00002097,0.00006099,-0.00081241,-0.00118876,0.00026411,-0. 00142615,-0.00057444,0.00160843,0.00026136,-0.00091981,-0.00084965,0.0 0406113,0.00387612,0.00057018,-0.49855158,-0.04639866,-0.03129825,0.49 429606,0.00004235,0.00014691,-0.00005102,0.00010901,-0.00000638,0.0004 2478,-0.00006433,0.00025236,0.00006966,-0.00001177,0.00000725,-0.00000 121,-0.00069047,-0.00218728,-0.00050715,0.00055142,-0.00117170,0.00103 249,-0.00511232,-0.00021692,-0.00405381,0.00040895,-0.00091686,0.00021 906,0.00032676,-0.00040921,0.00006734,-0.00014800,-0.00002776,0.000068 44,0.00015711,0.00005087,-0.00010727,0.00004469,0.00001794,0.00004003, 0.00006145,0.00000264,0.00003468,0.00002352,-0.00004451,0.00000882,0.0 0127925,-0.00134998,-0.00097346,-0.00322980,-0.00047366,0.00029758,-0. 00011633,0.00096767,0.00087943,-0.02268781,-0.00989084,-0.01178638,-0. 01694949,-0.01858270,-0.01747575,0.04600580,0.03383217,0.00001837,0.00 008407,0.00001378,0.00023986,0.00016896,-0.00039752,-0.00003820,-0.000 14084,-0.00006000,-0.00001775,-0.00003273,0.00002030,-0.00065674,-0.00 050762,0.00272312,0.00006267,0.00035595,-0.00046037,-0.00066690,0.0005 6794,-0.00195765,0.00004011,-0.00055210,0.00010166,0.00017728,0.000295 48,-0.00024827,0.00014190,0.00002707,-0.00005052,-0.00002628,-0.000048 22,-0.00013814,0.00002667,0.00004804,0.00002483,0.00000946,0.00005030, 0.00004774,-0.00018670,-0.00000281,-0.00004949,0.00038269,0.00009416,- 0.00120609,0.00013769,-0.00073815,-0.00259094,-0.00135958,0.00145505,0 .00088318,-0.04150820,-0.01942284,-0.02410169,0.01412422,-0.01351545,- 0.02886101,0.02909943,0.03181376,0.05630707\\-0.00000212,0.00000085,0. 00000058,-0.00000119,0.00000610,-0.00000327,-0.00000042,-0.00000148,-0 .00000105,0.00000119,-0.00000136,-0.00000107,0.00000798,-0.00001002,0. 00000324,-0.00000376,-0.00000013,0.00000115,-0.00000573,0.00000296,-0. 00000658,-0.00000165,0.00000055,0.00000168,0.00000163,-0.00000318,0.00 000232,-0.00000069,-0.00000252,0.00000018,0.00000140,-0.00000137,0.000 00377,-0.00000207,-0.00000106,-0.00000197,0.00000039,0.00000219,0.0000 0135,0.00000200,0.00000285,-0.00000200,-0.00000161,0.00000959,0.000000 79,-0.00000478,-0.00000695,-0.00000490,0.00000503,-0.00000132,0.000002 81,0.00000344,0.00000188,-0.00000245,-0.00000642,0.00000380,0.00000541 ,0.00000738,-0.00000138,0.00000001\\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 2 days 3 hours 47 minutes 54.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:30:35 2017.