Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204117/Gau-30700.inp" -scrdir="/scratch/8204117/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30707. 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-p165.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 0.21746 -2.72183 0.114 6 0.92994 -1.9759 0.48242 1 0.80576 -1.88108 1.56729 1 1.94249 -2.33494 0.27754 6 0.7057 -0.63166 -0.2015 1 0.78481 -0.72461 -1.29347 6 -0.65797 0.00532 0.13409 1 -0.75804 0.14208 1.21919 6 -1.79716 -0.7897 -0.40942 1 -1.63417 -1.37582 -1.31215 6 -3.1944 -0.55249 0.05323 1 -3.65192 0.29992 -0.47707 1 -3.23194 -0.31152 1.12308 1 -3.83174 -1.42544 -0.13151 8 1.69281 0.33388 0.22455 8 2.98166 -0.06851 -0.31632 1 3.09427 0.5905 -1.02696 8 -0.76647 1.32879 -0.46102 8 -0.20841 2.31431 0.45698 1 0.74975 2.1415 0.35371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5248 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5421 estimate D2E/DX2 ! ! R7 R(5,15) 1.4451 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.4917 estimate D2E/DX2 ! ! R10 R(7,18) 1.4552 estimate D2E/DX2 ! ! R11 R(9,10) 1.0886 estimate D2E/DX2 ! ! R12 R(9,11) 1.4908 estimate D2E/DX2 ! ! R13 R(11,12) 1.1032 estimate D2E/DX2 ! ! R14 R(11,13) 1.0973 estimate D2E/DX2 ! ! R15 R(11,14) 1.0965 estimate D2E/DX2 ! ! R16 R(15,16) 1.4545 estimate D2E/DX2 ! ! R17 R(16,17) 0.9757 estimate D2E/DX2 ! ! R18 R(18,19) 1.4579 estimate D2E/DX2 ! ! R19 R(19,20) 0.9791 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5497 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3998 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.722 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5845 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.55 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9713 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.1359 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.3655 estimate D2E/DX2 ! ! A9 A(2,5,15) 110.8756 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.3545 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.4792 estimate D2E/DX2 ! ! A12 A(7,5,15) 105.3023 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.306 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.0798 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.6477 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.902 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.5001 estimate D2E/DX2 ! ! A18 A(9,7,18) 106.1868 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.3435 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.1894 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.9038 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.2498 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.6893 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.456 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.5462 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.0428 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.615 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.1078 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.7344 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.1935 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.8875 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.1959 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.1332 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -176.6735 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.5316 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.2025 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 62.9908 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.576 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.0948 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -56.9015 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.8916 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -66.2071 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 175.4764 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -178.2473 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 57.654 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -60.6625 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -63.4841 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 172.4171 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 54.1007 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 69.006 estimate D2E/DX2 ! ! D20 D(6,5,15,16) -52.6414 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -168.0097 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -28.9383 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 165.4768 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -152.704 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 41.7111 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 91.9914 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -73.5936 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -87.5246 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 32.3699 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 150.6276 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 82.2409 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -36.6741 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -158.3711 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -83.2651 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 157.8198 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 36.1228 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 106.007 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 74.203 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 0.217455 -2.721829 0.114000 2 6 0 0.929944 -1.975899 0.482416 3 1 0 0.805764 -1.881082 1.567286 4 1 0 1.942485 -2.334937 0.277543 5 6 0 0.705695 -0.631656 -0.201504 6 1 0 0.784805 -0.724614 -1.293472 7 6 0 -0.657971 0.005317 0.134089 8 1 0 -0.758041 0.142078 1.219194 9 6 0 -1.797164 -0.789696 -0.409420 10 1 0 -1.634174 -1.375816 -1.312150 11 6 0 -3.194401 -0.552490 0.053230 12 1 0 -3.651917 0.299919 -0.477067 13 1 0 -3.231941 -0.311519 1.123083 14 1 0 -3.831735 -1.425444 -0.131510 15 8 0 1.692808 0.333882 0.224554 16 8 0 2.981657 -0.068514 -0.316323 17 1 0 3.094274 0.590500 -1.026960 18 8 0 -0.766474 1.328793 -0.461023 19 8 0 -0.208408 2.314314 0.456975 20 1 0 0.749747 2.141497 0.353713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095346 0.000000 3 H 1.779046 1.096063 0.000000 4 H 1.775432 1.093673 1.778076 0.000000 5 C 2.169503 1.524803 2.167879 2.158773 0.000000 6 H 2.508332 2.177282 3.085740 2.530109 1.098769 7 C 2.864280 2.562815 2.784794 3.501391 1.542058 8 H 3.221026 2.806771 2.580665 3.783537 2.181644 9 C 2.840035 3.104765 3.445827 4.104225 2.516448 10 H 2.697070 3.186733 3.807853 4.029830 2.694865 11 C 4.043573 4.384121 4.478710 5.441969 3.909208 12 H 4.944933 5.205133 5.367221 6.229706 4.464588 13 H 4.327375 4.527903 4.354757 5.619950 4.166773 14 H 4.258736 4.832545 4.959830 5.859703 4.606872 15 O 3.395034 2.446128 2.737854 2.680996 1.445054 16 O 3.855654 2.913010 3.401161 2.563051 2.347406 17 H 4.533145 3.680889 4.251601 3.403899 2.807197 18 O 4.207886 3.832610 4.109655 4.615935 2.465358 19 O 5.065741 4.438741 4.456757 5.125824 3.154032 20 H 4.898238 4.123346 4.202028 4.633237 2.828530 6 7 8 9 10 6 H 0.000000 7 C 2.156927 0.000000 8 H 3.073275 1.098258 0.000000 9 C 2.729899 1.491713 2.144846 0.000000 10 H 2.505169 2.225333 3.078849 1.088588 0.000000 11 C 4.204440 2.598300 2.788861 1.490833 2.230793 12 H 4.626088 3.069856 3.358085 2.152196 2.752588 13 H 4.705809 2.775575 2.516976 2.153092 3.100959 14 H 4.811835 3.491475 3.705283 2.149625 2.495125 15 O 2.061380 2.375353 2.651935 3.720787 4.043926 16 O 2.492277 3.668135 4.048148 4.833829 4.899654 17 H 2.670992 3.971123 4.481810 5.119811 5.128933 18 O 2.704795 1.455170 2.057059 2.356476 2.965170 19 O 3.644944 2.374411 2.366788 3.593002 4.333552 20 H 3.305910 2.567717 2.649558 3.957401 4.563953 11 12 13 14 15 11 C 0.000000 12 H 1.103239 0.000000 13 H 1.097297 1.763722 0.000000 14 H 1.096527 1.768791 1.781737 0.000000 15 O 4.969891 5.390687 5.047480 5.808837 0.000000 16 O 6.206005 6.645742 6.382769 6.949656 1.454511 17 H 6.482335 6.774800 6.742204 7.268801 1.896377 18 O 3.114243 3.063433 3.358354 4.134033 2.740061 19 O 4.159054 4.097313 4.059612 5.240287 2.755132 20 H 4.785829 4.843165 4.739521 5.826533 2.042919 16 17 18 19 20 16 O 0.000000 17 H 0.975698 0.000000 18 O 4.002735 3.971239 0.000000 19 O 4.056153 4.010150 1.457878 0.000000 20 H 3.211623 3.131877 1.903473 0.979076 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 0.217455 -2.721829 0.114000 2 6 0 0.929944 -1.975899 0.482416 3 1 0 0.805764 -1.881082 1.567286 4 1 0 1.942485 -2.334937 0.277543 5 6 0 0.705695 -0.631656 -0.201504 6 1 0 0.784805 -0.724614 -1.293472 7 6 0 -0.657971 0.005317 0.134089 8 1 0 -0.758041 0.142078 1.219194 9 6 0 -1.797164 -0.789696 -0.409420 10 1 0 -1.634174 -1.375816 -1.312150 11 6 0 -3.194401 -0.552491 0.053230 12 1 0 -3.651917 0.299918 -0.477067 13 1 0 -3.231941 -0.311520 1.123083 14 1 0 -3.831735 -1.425445 -0.131510 15 8 0 1.692808 0.333882 0.224554 16 8 0 2.981657 -0.068514 -0.316323 17 1 0 3.094274 0.590500 -1.026960 18 8 0 -0.766474 1.328793 -0.461023 19 8 0 -0.208408 2.314314 0.456975 20 1 0 0.749747 2.141497 0.353713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2056611 1.0915795 0.7867179 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 496.4630724600 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 = 496.4520400558 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-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) = -497.833592372 A.U. after 17 cycles NFock= 17 Conv=0.80D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -- -19.33065 -19.32669 -19.31032 -19.29833 -10.35826 Alpha occ. eigenvalues -- -10.35543 -10.31689 -10.29082 -10.28729 -1.23744 Alpha occ. eigenvalues -- -1.21032 -1.03596 -1.00819 -0.89512 -0.85710 Alpha occ. eigenvalues -- -0.78862 -0.71894 -0.68168 -0.63037 -0.62396 Alpha occ. eigenvalues -- -0.59045 -0.57772 -0.54726 -0.53211 -0.51086 Alpha occ. eigenvalues -- -0.51025 -0.50265 -0.48562 -0.48016 -0.47310 Alpha occ. eigenvalues -- -0.44578 -0.44212 -0.40649 -0.38294 -0.37566 Alpha occ. eigenvalues -- -0.35859 -0.29787 Alpha virt. eigenvalues -- 0.02726 0.03096 0.03857 0.04016 0.05220 Alpha virt. eigenvalues -- 0.05358 0.05678 0.06158 0.06932 0.07033 Alpha virt. eigenvalues -- 0.08217 0.08294 0.09700 0.10295 0.10917 Alpha virt. eigenvalues -- 0.11147 0.11490 0.12075 0.12186 0.12284 Alpha virt. eigenvalues -- 0.13283 0.13790 0.14221 0.14741 0.15103 Alpha virt. eigenvalues -- 0.15323 0.15880 0.16364 0.16839 0.17758 Alpha virt. eigenvalues -- 0.18170 0.19159 0.19514 0.20083 0.20496 Alpha virt. eigenvalues -- 0.21074 0.21492 0.21811 0.22502 0.22603 Alpha virt. eigenvalues -- 0.22819 0.23681 0.23967 0.24408 0.24691 Alpha virt. eigenvalues -- 0.25871 0.26095 0.26529 0.27137 0.27866 Alpha virt. eigenvalues -- 0.28452 0.28961 0.29480 0.29879 0.30783 Alpha virt. eigenvalues -- 0.31141 0.31980 0.32022 0.32299 0.32757 Alpha virt. eigenvalues -- 0.33116 0.34279 0.34470 0.34806 0.35492 Alpha virt. eigenvalues -- 0.35842 0.36426 0.36886 0.37170 0.37705 Alpha virt. eigenvalues -- 0.38067 0.39007 0.39056 0.39443 0.39616 Alpha virt. eigenvalues -- 0.40397 0.40859 0.41088 0.41739 0.42280 Alpha virt. eigenvalues -- 0.43102 0.43558 0.43737 0.44104 0.44417 Alpha virt. eigenvalues -- 0.44652 0.45187 0.46048 0.46355 0.46835 Alpha virt. eigenvalues -- 0.47512 0.47835 0.47866 0.48746 0.49360 Alpha virt. eigenvalues -- 0.50007 0.50693 0.51364 0.51608 0.51725 Alpha virt. eigenvalues -- 0.52434 0.53258 0.53317 0.53909 0.54259 Alpha virt. eigenvalues -- 0.55569 0.55922 0.56381 0.56796 0.57579 Alpha virt. eigenvalues -- 0.58378 0.59408 0.59826 0.60516 0.61081 Alpha virt. eigenvalues -- 0.61615 0.62284 0.62988 0.64137 0.64797 Alpha virt. eigenvalues -- 0.64915 0.65439 0.66680 0.67533 0.68896 Alpha virt. eigenvalues -- 0.69139 0.70069 0.70699 0.72237 0.72873 Alpha virt. eigenvalues -- 0.74125 0.74488 0.75568 0.76115 0.76604 Alpha virt. eigenvalues -- 0.76838 0.77326 0.78250 0.78409 0.78959 Alpha virt. eigenvalues -- 0.79752 0.80366 0.81834 0.82488 0.83214 Alpha virt. eigenvalues -- 0.83435 0.83589 0.84995 0.85068 0.85989 Alpha virt. eigenvalues -- 0.86367 0.86886 0.87156 0.87747 0.88358 Alpha virt. eigenvalues -- 0.89344 0.89915 0.90237 0.91074 0.91371 Alpha virt. eigenvalues -- 0.92274 0.93068 0.93389 0.93715 0.94404 Alpha virt. eigenvalues -- 0.95320 0.95551 0.96253 0.96625 0.97728 Alpha virt. eigenvalues -- 0.98777 0.98994 0.99808 1.00512 1.01063 Alpha virt. eigenvalues -- 1.01351 1.02080 1.02922 1.03598 1.03891 Alpha virt. eigenvalues -- 1.04397 1.04938 1.04992 1.05720 1.06306 Alpha virt. eigenvalues -- 1.06747 1.07485 1.08502 1.09128 1.09578 Alpha virt. eigenvalues -- 1.10029 1.10604 1.11985 1.12744 1.13623 Alpha virt. eigenvalues -- 1.14194 1.14672 1.15876 1.16005 1.16418 Alpha virt. eigenvalues -- 1.17604 1.18822 1.18943 1.19393 1.20072 Alpha virt. eigenvalues -- 1.20755 1.21922 1.22912 1.23637 1.24001 Alpha virt. eigenvalues -- 1.24830 1.26276 1.26369 1.26793 1.27254 Alpha virt. eigenvalues -- 1.28286 1.28885 1.30274 1.30878 1.31775 Alpha virt. eigenvalues -- 1.32793 1.34323 1.34460 1.35319 1.36747 Alpha virt. eigenvalues -- 1.37971 1.38346 1.38704 1.39091 1.40823 Alpha virt. eigenvalues -- 1.41503 1.41969 1.42553 1.43675 1.43943 Alpha virt. eigenvalues -- 1.44953 1.45569 1.46124 1.47303 1.47976 Alpha virt. eigenvalues -- 1.48380 1.50474 1.50839 1.51273 1.52368 Alpha virt. eigenvalues -- 1.52808 1.53541 1.53993 1.56035 1.56391 Alpha virt. eigenvalues -- 1.56943 1.57541 1.57881 1.58228 1.58720 Alpha virt. eigenvalues -- 1.59255 1.60785 1.60976 1.61793 1.62456 Alpha virt. eigenvalues -- 1.63091 1.64109 1.64714 1.65451 1.66300 Alpha virt. eigenvalues -- 1.67286 1.67701 1.69133 1.69353 1.69776 Alpha virt. eigenvalues -- 1.71169 1.72429 1.72990 1.73828 1.74635 Alpha virt. eigenvalues -- 1.75555 1.76085 1.76803 1.78036 1.79030 Alpha virt. eigenvalues -- 1.79712 1.80422 1.81095 1.81780 1.82934 Alpha virt. eigenvalues -- 1.83540 1.84497 1.85270 1.86778 1.87523 Alpha virt. eigenvalues -- 1.88239 1.89518 1.90214 1.90912 1.92005 Alpha virt. eigenvalues -- 1.93866 1.95815 1.96221 1.97011 1.97961 Alpha virt. eigenvalues -- 1.99487 2.00389 2.01101 2.02109 2.03799 Alpha virt. eigenvalues -- 2.04600 2.05271 2.06598 2.07371 2.08735 Alpha virt. eigenvalues -- 2.09382 2.11196 2.12301 2.12620 2.13513 Alpha virt. eigenvalues -- 2.14726 2.16126 2.16628 2.17352 2.19223 Alpha virt. eigenvalues -- 2.19566 2.20225 2.21195 2.22279 2.23290 Alpha virt. eigenvalues -- 2.24893 2.26299 2.28286 2.28541 2.29376 Alpha virt. eigenvalues -- 2.31191 2.32360 2.33278 2.34508 2.36541 Alpha virt. eigenvalues -- 2.37641 2.38725 2.39290 2.42188 2.42557 Alpha virt. eigenvalues -- 2.44574 2.47222 2.48019 2.49632 2.50056 Alpha virt. eigenvalues -- 2.51120 2.51487 2.52563 2.54337 2.56835 Alpha virt. eigenvalues -- 2.59285 2.60457 2.60699 2.63227 2.64182 Alpha virt. eigenvalues -- 2.67088 2.67807 2.69166 2.70706 2.72570 Alpha virt. eigenvalues -- 2.75093 2.76249 2.76864 2.77548 2.80424 Alpha virt. eigenvalues -- 2.81819 2.83730 2.85047 2.88261 2.88749 Alpha virt. eigenvalues -- 2.91039 2.93028 2.95089 2.97808 2.98923 Alpha virt. eigenvalues -- 2.99918 3.02360 3.03965 3.05467 3.06869 Alpha virt. eigenvalues -- 3.08788 3.11240 3.14137 3.14598 3.16272 Alpha virt. eigenvalues -- 3.17960 3.20516 3.21821 3.22366 3.23570 Alpha virt. eigenvalues -- 3.27223 3.27854 3.29103 3.30187 3.31803 Alpha virt. eigenvalues -- 3.33619 3.34220 3.36297 3.37043 3.38404 Alpha virt. eigenvalues -- 3.40366 3.41168 3.42994 3.43798 3.44868 Alpha virt. eigenvalues -- 3.45867 3.46996 3.47797 3.48440 3.51244 Alpha virt. eigenvalues -- 3.51771 3.53110 3.54975 3.56679 3.57520 Alpha virt. eigenvalues -- 3.59370 3.60409 3.62507 3.63720 3.64787 Alpha virt. eigenvalues -- 3.66706 3.66942 3.69480 3.70206 3.71241 Alpha virt. eigenvalues -- 3.71659 3.73094 3.74757 3.75027 3.76541 Alpha virt. eigenvalues -- 3.77091 3.79342 3.80694 3.82468 3.83771 Alpha virt. eigenvalues -- 3.84337 3.85288 3.87403 3.89020 3.89974 Alpha virt. eigenvalues -- 3.91641 3.93108 3.94104 3.95629 3.96669 Alpha virt. eigenvalues -- 3.97466 3.99099 4.01265 4.02875 4.03714 Alpha virt. eigenvalues -- 4.05030 4.05836 4.06967 4.08202 4.09270 Alpha virt. eigenvalues -- 4.10834 4.12006 4.13002 4.14211 4.14809 Alpha virt. eigenvalues -- 4.16405 4.17047 4.17656 4.20382 4.22007 Alpha virt. eigenvalues -- 4.23216 4.23684 4.25782 4.26964 4.29521 Alpha virt. eigenvalues -- 4.33144 4.33607 4.35380 4.36014 4.38367 Alpha virt. eigenvalues -- 4.39125 4.39777 4.42258 4.43251 4.43833 Alpha virt. eigenvalues -- 4.45392 4.47995 4.48254 4.49247 4.50431 Alpha virt. eigenvalues -- 4.51536 4.54707 4.56826 4.56930 4.60493 Alpha virt. eigenvalues -- 4.60935 4.61437 4.61971 4.63900 4.65610 Alpha virt. eigenvalues -- 4.68801 4.70134 4.71435 4.72385 4.73531 Alpha virt. eigenvalues -- 4.73988 4.77510 4.78223 4.80820 4.81358 Alpha virt. eigenvalues -- 4.85055 4.86254 4.88528 4.90393 4.90949 Alpha virt. eigenvalues -- 4.93021 4.94905 4.95285 4.96853 4.98017 Alpha virt. eigenvalues -- 4.98209 4.99558 5.01754 5.02683 5.05046 Alpha virt. eigenvalues -- 5.05424 5.07814 5.09720 5.10592 5.11420 Alpha virt. eigenvalues -- 5.13857 5.15277 5.18121 5.18452 5.18813 Alpha virt. eigenvalues -- 5.21132 5.22988 5.24372 5.24692 5.26607 Alpha virt. eigenvalues -- 5.28340 5.29868 5.33160 5.34118 5.38519 Alpha virt. eigenvalues -- 5.40281 5.43103 5.46375 5.49161 5.49759 Alpha virt. eigenvalues -- 5.53779 5.56112 5.57828 5.60868 5.62998 Alpha virt. eigenvalues -- 5.67835 5.70539 5.75618 5.78521 5.81381 Alpha virt. eigenvalues -- 5.85255 5.88109 5.91771 5.93187 5.95893 Alpha virt. eigenvalues -- 5.97592 6.00258 6.01805 6.08366 6.10842 Alpha virt. eigenvalues -- 6.13345 6.27762 6.28890 6.31146 6.36754 Alpha virt. eigenvalues -- 6.38896 6.41202 6.44538 6.45326 6.47004 Alpha virt. eigenvalues -- 6.50849 6.51881 6.54253 6.56472 6.56583 Alpha virt. eigenvalues -- 6.59015 6.62940 6.65367 6.68653 6.70300 Alpha virt. eigenvalues -- 6.73236 6.77068 6.78564 6.80842 6.84332 Alpha virt. eigenvalues -- 6.86059 6.87876 6.90572 6.93449 6.95557 Alpha virt. eigenvalues -- 6.96787 6.98613 6.99958 7.02565 7.04730 Alpha virt. eigenvalues -- 7.07696 7.09885 7.10868 7.17101 7.20627 Alpha virt. eigenvalues -- 7.22430 7.27318 7.32026 7.38588 7.41491 Alpha virt. eigenvalues -- 7.44057 7.57161 7.64176 7.70126 7.72305 Alpha virt. eigenvalues -- 7.75698 7.81131 8.11730 8.14367 8.30656 Alpha virt. eigenvalues -- 8.32658 14.55013 14.65784 15.35004 15.46297 Alpha virt. eigenvalues -- 16.24089 16.88530 17.34689 18.25485 19.13645 Beta occ. eigenvalues -- -19.33066 -19.32667 -19.30876 -19.29784 -10.35821 Beta occ. eigenvalues -- -10.35622 -10.30588 -10.29148 -10.28717 -1.23730 Beta occ. eigenvalues -- -1.20756 -1.03538 -1.00421 -0.88189 -0.85026 Beta occ. eigenvalues -- -0.78623 -0.71185 -0.66987 -0.62857 -0.61911 Beta occ. eigenvalues -- -0.58777 -0.57545 -0.54291 -0.52480 -0.51018 Beta occ. eigenvalues -- -0.50851 -0.49040 -0.48276 -0.47811 -0.46868 Beta occ. eigenvalues -- -0.44444 -0.43705 -0.40621 -0.38205 -0.37435 Beta occ. eigenvalues -- -0.35496 Beta virt. eigenvalues -- -0.01043 0.02805 0.03258 0.04005 0.04189 Beta virt. eigenvalues -- 0.05366 0.05606 0.05891 0.06288 0.07064 Beta virt. eigenvalues -- 0.07198 0.08372 0.08431 0.10034 0.10366 Beta virt. eigenvalues -- 0.11117 0.11471 0.11696 0.12216 0.12355 Beta virt. eigenvalues -- 0.12450 0.13400 0.13987 0.14331 0.14937 Beta virt. eigenvalues -- 0.15173 0.15467 0.15959 0.16578 0.17125 Beta virt. eigenvalues -- 0.17953 0.18310 0.19261 0.19640 0.20184 Beta virt. eigenvalues -- 0.20615 0.21175 0.21602 0.22079 0.22655 Beta virt. eigenvalues -- 0.22683 0.22983 0.23807 0.24183 0.24522 Beta virt. eigenvalues -- 0.24805 0.25998 0.26150 0.26621 0.27333 Beta virt. eigenvalues -- 0.28072 0.28649 0.29189 0.29588 0.29979 Beta virt. eigenvalues -- 0.30855 0.31391 0.32057 0.32158 0.32612 Beta virt. eigenvalues -- 0.32896 0.33150 0.34543 0.34783 0.34870 Beta virt. eigenvalues -- 0.35576 0.36077 0.36483 0.37053 0.37278 Beta virt. eigenvalues -- 0.37936 0.38195 0.39095 0.39246 0.39526 Beta virt. eigenvalues -- 0.39669 0.40629 0.40982 0.41257 0.41886 Beta virt. eigenvalues -- 0.42345 0.43344 0.43653 0.43869 0.44229 Beta virt. eigenvalues -- 0.44522 0.44705 0.45285 0.46178 0.46371 Beta virt. eigenvalues -- 0.47132 0.47595 0.47903 0.47923 0.48879 Beta virt. eigenvalues -- 0.49500 0.50104 0.50843 0.51420 0.51626 Beta virt. eigenvalues -- 0.51762 0.52500 0.53298 0.53389 0.53877 Beta virt. eigenvalues -- 0.54317 0.55715 0.56001 0.56442 0.57189 Beta virt. eigenvalues -- 0.57621 0.58513 0.59480 0.59858 0.60512 Beta virt. eigenvalues -- 0.61186 0.61739 0.62293 0.62994 0.64190 Beta virt. eigenvalues -- 0.64804 0.64976 0.65441 0.66847 0.67499 Beta virt. eigenvalues -- 0.68998 0.69379 0.70121 0.70685 0.72276 Beta virt. eigenvalues -- 0.72922 0.74081 0.74635 0.75629 0.76209 Beta virt. eigenvalues -- 0.76608 0.76984 0.77494 0.78263 0.78513 Beta virt. eigenvalues -- 0.78984 0.79782 0.80469 0.82032 0.82480 Beta virt. eigenvalues -- 0.83325 0.83476 0.83599 0.85039 0.85187 Beta virt. eigenvalues -- 0.86039 0.86445 0.86905 0.87300 0.87806 Beta virt. eigenvalues -- 0.88561 0.89367 0.89907 0.90266 0.91141 Beta virt. eigenvalues -- 0.91474 0.92308 0.93238 0.93424 0.93820 Beta virt. eigenvalues -- 0.94438 0.95344 0.95618 0.96249 0.96841 Beta virt. eigenvalues -- 0.97732 0.98764 0.99058 0.99900 1.00616 Beta virt. eigenvalues -- 1.01073 1.01359 1.02090 1.03046 1.03645 Beta virt. eigenvalues -- 1.03942 1.04415 1.04954 1.05022 1.05761 Beta virt. eigenvalues -- 1.06374 1.06791 1.07572 1.08539 1.09214 Beta virt. eigenvalues -- 1.09639 1.10104 1.10666 1.11987 1.12731 Beta virt. eigenvalues -- 1.13752 1.14251 1.14734 1.15909 1.16022 Beta virt. eigenvalues -- 1.16435 1.17642 1.18815 1.19045 1.19375 Beta virt. eigenvalues -- 1.20098 1.20864 1.22093 1.22875 1.23571 Beta virt. eigenvalues -- 1.23973 1.24912 1.26406 1.26482 1.26877 Beta virt. eigenvalues -- 1.27254 1.28317 1.29020 1.30301 1.30927 Beta virt. eigenvalues -- 1.31770 1.32732 1.34383 1.34500 1.35432 Beta virt. eigenvalues -- 1.36740 1.37952 1.38357 1.38685 1.39214 Beta virt. eigenvalues -- 1.40950 1.41512 1.41967 1.42564 1.43785 Beta virt. eigenvalues -- 1.43911 1.44944 1.45687 1.46161 1.47486 Beta virt. eigenvalues -- 1.48159 1.48454 1.50607 1.50851 1.51291 Beta virt. eigenvalues -- 1.52426 1.52937 1.53585 1.54177 1.56211 Beta virt. eigenvalues -- 1.56473 1.57004 1.57647 1.58109 1.58313 Beta virt. eigenvalues -- 1.58868 1.59501 1.60833 1.61008 1.61899 Beta virt. eigenvalues -- 1.62501 1.63230 1.64206 1.64861 1.65547 Beta virt. eigenvalues -- 1.66411 1.67466 1.67800 1.69161 1.69584 Beta virt. eigenvalues -- 1.70359 1.71236 1.72507 1.73157 1.73842 Beta virt. eigenvalues -- 1.74835 1.75833 1.76290 1.76840 1.78119 Beta virt. eigenvalues -- 1.79239 1.79846 1.80690 1.81228 1.82031 Beta virt. eigenvalues -- 1.83068 1.83584 1.84715 1.85443 1.86851 Beta virt. eigenvalues -- 1.87693 1.88412 1.89631 1.90334 1.91037 Beta virt. eigenvalues -- 1.92162 1.94083 1.95996 1.96313 1.97196 Beta virt. eigenvalues -- 1.98014 1.99666 2.00529 2.01214 2.02237 Beta virt. eigenvalues -- 2.03939 2.04769 2.05598 2.06889 2.07547 Beta virt. eigenvalues -- 2.08998 2.09532 2.11362 2.12460 2.13087 Beta virt. eigenvalues -- 2.13662 2.14824 2.16235 2.16756 2.17493 Beta virt. eigenvalues -- 2.19406 2.19664 2.20354 2.21281 2.22506 Beta virt. eigenvalues -- 2.23597 2.25025 2.26343 2.28377 2.28709 Beta virt. eigenvalues -- 2.29469 2.31382 2.32436 2.33417 2.34733 Beta virt. eigenvalues -- 2.36603 2.37762 2.38973 2.39412 2.42269 Beta virt. eigenvalues -- 2.42742 2.44673 2.47697 2.48158 2.49880 Beta virt. eigenvalues -- 2.50169 2.51266 2.51545 2.52621 2.54435 Beta virt. eigenvalues -- 2.56992 2.59584 2.60554 2.60756 2.63319 Beta virt. eigenvalues -- 2.64367 2.67216 2.68010 2.69232 2.70770 Beta virt. eigenvalues -- 2.72717 2.75117 2.76312 2.76922 2.78106 Beta virt. eigenvalues -- 2.80684 2.81986 2.83911 2.85252 2.88531 Beta virt. eigenvalues -- 2.88850 2.91316 2.93271 2.95246 2.98162 Beta virt. eigenvalues -- 2.99421 3.00129 3.03183 3.04483 3.05625 Beta virt. eigenvalues -- 3.07109 3.09234 3.11640 3.14612 3.14899 Beta virt. eigenvalues -- 3.16794 3.18519 3.20788 3.22089 3.22744 Beta virt. eigenvalues -- 3.24008 3.27590 3.28331 3.29626 3.30728 Beta virt. eigenvalues -- 3.32108 3.33827 3.34686 3.36589 3.37433 Beta virt. eigenvalues -- 3.39114 3.41027 3.41612 3.43185 3.44057 Beta virt. eigenvalues -- 3.45054 3.46192 3.47537 3.48380 3.49145 Beta virt. eigenvalues -- 3.51671 3.51969 3.53547 3.55922 3.57029 Beta virt. eigenvalues -- 3.57741 3.59918 3.60594 3.62932 3.64378 Beta virt. eigenvalues -- 3.64973 3.67092 3.67322 3.70068 3.71144 Beta virt. eigenvalues -- 3.71592 3.71914 3.74201 3.75116 3.75584 Beta virt. eigenvalues -- 3.76879 3.77855 3.79948 3.80938 3.83158 Beta virt. eigenvalues -- 3.84488 3.85136 3.85577 3.88100 3.89469 Beta virt. eigenvalues -- 3.90248 3.91912 3.93393 3.94349 3.96046 Beta virt. eigenvalues -- 3.97148 3.97967 3.99608 4.01722 4.03063 Beta virt. eigenvalues -- 4.03995 4.05211 4.06216 4.07158 4.08609 Beta virt. eigenvalues -- 4.09519 4.11227 4.12164 4.13149 4.14681 Beta virt. eigenvalues -- 4.15320 4.16650 4.17354 4.17989 4.20597 Beta virt. eigenvalues -- 4.22427 4.23752 4.23872 4.26266 4.27178 Beta virt. eigenvalues -- 4.29734 4.33362 4.33905 4.35754 4.36327 Beta virt. eigenvalues -- 4.38676 4.39441 4.40015 4.42441 4.43760 Beta virt. eigenvalues -- 4.44152 4.45813 4.48320 4.48674 4.49427 Beta virt. eigenvalues -- 4.50765 4.51722 4.55115 4.56949 4.57349 Beta virt. eigenvalues -- 4.60836 4.61333 4.61628 4.62280 4.64073 Beta virt. eigenvalues -- 4.65836 4.69054 4.70291 4.71641 4.72712 Beta virt. eigenvalues -- 4.73795 4.74156 4.77751 4.78595 4.80960 Beta virt. eigenvalues -- 4.81538 4.85369 4.86516 4.88642 4.90648 Beta virt. eigenvalues -- 4.91146 4.93251 4.95237 4.95437 4.97137 Beta virt. eigenvalues -- 4.98216 4.98833 4.99705 5.01922 5.02802 Beta virt. eigenvalues -- 5.05420 5.05727 5.07971 5.10469 5.10841 Beta virt. eigenvalues -- 5.11554 5.14071 5.15417 5.18211 5.18567 Beta virt. eigenvalues -- 5.19047 5.21431 5.23119 5.24542 5.24980 Beta virt. eigenvalues -- 5.26785 5.28399 5.30297 5.33354 5.34350 Beta virt. eigenvalues -- 5.38799 5.40478 5.43345 5.46618 5.49502 Beta virt. eigenvalues -- 5.49833 5.53995 5.56229 5.57926 5.61137 Beta virt. eigenvalues -- 5.63145 5.67918 5.70707 5.76098 5.78787 Beta virt. eigenvalues -- 5.81527 5.85522 5.88390 5.91926 5.93344 Beta virt. eigenvalues -- 5.96137 5.97780 6.00538 6.02121 6.08419 Beta virt. eigenvalues -- 6.10876 6.13500 6.28043 6.28968 6.31434 Beta virt. eigenvalues -- 6.36820 6.39005 6.41259 6.44569 6.45379 Beta virt. eigenvalues -- 6.47187 6.51027 6.51985 6.54315 6.56537 Beta virt. eigenvalues -- 6.56666 6.59055 6.62996 6.65476 6.68783 Beta virt. eigenvalues -- 6.70359 6.73411 6.77121 6.78604 6.81001 Beta virt. eigenvalues -- 6.84355 6.86084 6.87969 6.90620 6.93611 Beta virt. eigenvalues -- 6.95601 6.96870 6.98678 7.00081 7.02612 Beta virt. eigenvalues -- 7.04871 7.07910 7.10006 7.10888 7.17244 Beta virt. eigenvalues -- 7.20685 7.22488 7.27370 7.32050 7.38816 Beta virt. eigenvalues -- 7.41831 7.44094 7.57234 7.64295 7.70239 Beta virt. eigenvalues -- 7.72427 7.75853 7.81233 8.11922 8.14375 Beta virt. eigenvalues -- 8.30732 8.32742 14.55136 14.65991 15.35070 Beta virt. eigenvalues -- 15.46374 16.25488 16.88577 17.34704 18.25556 Beta virt. eigenvalues -- 19.14033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377782 0.349576 -0.001595 -0.039959 0.032459 0.009152 2 C 0.349576 6.128166 0.388895 0.452676 -0.263259 -0.204060 3 H -0.001595 0.388895 0.406590 -0.009979 -0.020447 0.001125 4 H -0.039959 0.452676 -0.009979 0.436927 -0.075658 -0.039191 5 C 0.032459 -0.263259 -0.020447 -0.075658 5.825496 0.410152 6 H 0.009152 -0.204060 0.001125 -0.039191 0.410152 0.709807 7 C -0.010680 0.052440 -0.001160 0.006767 -0.062610 -0.138905 8 H 0.009167 -0.018992 -0.014307 -0.004511 -0.062943 0.006376 9 C -0.023840 0.031530 -0.010788 0.016619 0.018548 -0.042567 10 H -0.000613 0.016100 0.003005 0.002992 -0.026417 -0.016802 11 C 0.001386 -0.010468 0.000807 -0.003812 -0.053300 0.018925 12 H -0.000266 -0.000990 -0.000008 -0.000047 -0.001816 0.000222 13 H -0.000396 -0.000280 0.000919 -0.000189 0.001223 0.001487 14 H 0.000861 -0.000481 0.000015 -0.000367 0.003778 0.000105 15 O -0.002245 0.083471 0.016693 0.014737 -0.089766 -0.037563 16 O 0.002868 0.034059 -0.001205 -0.030113 -0.128035 0.013089 17 H -0.001015 -0.007305 -0.000038 0.000506 -0.003904 0.020864 18 O 0.001971 0.000460 0.002782 -0.003139 0.075344 0.053846 19 O -0.000317 -0.002334 -0.000813 0.000468 -0.008548 -0.008145 20 H 0.000196 0.001417 -0.001261 0.000220 0.008782 -0.011127 7 8 9 10 11 12 1 H -0.010680 0.009167 -0.023840 -0.000613 0.001386 -0.000266 2 C 0.052440 -0.018992 0.031530 0.016100 -0.010468 -0.000990 3 H -0.001160 -0.014307 -0.010788 0.003005 0.000807 -0.000008 4 H 0.006767 -0.004511 0.016619 0.002992 -0.003812 -0.000047 5 C -0.062610 -0.062943 0.018548 -0.026417 -0.053300 -0.001816 6 H -0.138905 0.006376 -0.042567 -0.016802 0.018925 0.000222 7 C 5.559908 0.368292 -0.316472 -0.024693 0.037443 0.004659 8 H 0.368292 0.598542 -0.218550 0.019270 0.004223 -0.007723 9 C -0.316472 -0.218550 7.109755 0.192363 -0.091565 -0.015102 10 H -0.024693 0.019270 0.192363 0.519592 -0.063788 -0.004987 11 C 0.037443 0.004223 -0.091565 -0.063788 5.954103 0.376390 12 H 0.004659 -0.007723 -0.015102 -0.004987 0.376390 0.338011 13 H -0.006022 0.000747 0.023060 -0.000034 0.368851 0.008751 14 H -0.005820 0.001338 -0.033402 -0.012631 0.406766 -0.002433 15 O -0.061248 -0.004939 0.027175 -0.001328 0.001008 0.000338 16 O -0.024330 -0.005198 0.001636 0.002020 -0.000125 0.000015 17 H 0.003386 0.000484 0.000762 0.000153 0.000340 0.000013 18 O -0.122972 -0.084908 0.000194 -0.019075 0.016004 0.009739 19 O -0.073273 0.045225 -0.017976 0.001179 0.007542 -0.001529 20 H -0.023588 0.005258 0.008367 0.001140 -0.003149 -0.000443 13 14 15 16 17 18 1 H -0.000396 0.000861 -0.002245 0.002868 -0.001015 0.001971 2 C -0.000280 -0.000481 0.083471 0.034059 -0.007305 0.000460 3 H 0.000919 0.000015 0.016693 -0.001205 -0.000038 0.002782 4 H -0.000189 -0.000367 0.014737 -0.030113 0.000506 -0.003139 5 C 0.001223 0.003778 -0.089766 -0.128035 -0.003904 0.075344 6 H 0.001487 0.000105 -0.037563 0.013089 0.020864 0.053846 7 C -0.006022 -0.005820 -0.061248 -0.024330 0.003386 -0.122972 8 H 0.000747 0.001338 -0.004939 -0.005198 0.000484 -0.084908 9 C 0.023060 -0.033402 0.027175 0.001636 0.000762 0.000194 10 H -0.000034 -0.012631 -0.001328 0.002020 0.000153 -0.019075 11 C 0.368851 0.406766 0.001008 -0.000125 0.000340 0.016004 12 H 0.008751 -0.002433 0.000338 0.000015 0.000013 0.009739 13 H 0.353812 -0.009518 -0.000157 0.000033 0.000044 -0.007402 14 H -0.009518 0.387468 -0.000367 -0.000088 0.000013 0.002684 15 O -0.000157 -0.000367 8.635005 -0.146735 0.031144 -0.000933 16 O 0.000033 -0.000088 -0.146735 8.429625 0.199525 0.002570 17 H 0.000044 0.000013 0.031144 0.199525 0.559436 -0.001864 18 O -0.007402 0.002684 -0.000933 0.002570 -0.001864 8.708283 19 O 0.000255 -0.000440 -0.010620 0.003692 -0.000344 -0.166285 20 H -0.000442 -0.000027 0.014585 0.001209 -0.000467 0.025122 19 20 1 H -0.000317 0.000196 2 C -0.002334 0.001417 3 H -0.000813 -0.001261 4 H 0.000468 0.000220 5 C -0.008548 0.008782 6 H -0.008145 -0.011127 7 C -0.073273 -0.023588 8 H 0.045225 0.005258 9 C -0.017976 0.008367 10 H 0.001179 0.001140 11 C 0.007542 -0.003149 12 H -0.001529 -0.000443 13 H 0.000255 -0.000442 14 H -0.000440 -0.000027 15 O -0.010620 0.014585 16 O 0.003692 0.001209 17 H -0.000344 -0.000467 18 O -0.166285 0.025122 19 O 8.463651 0.187244 20 H 0.187244 0.518514 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006262 0.005481 0.000755 -0.006877 0.002264 -0.001624 2 C 0.005481 0.020184 0.001410 -0.006973 -0.002379 0.001463 3 H 0.000755 0.001410 -0.002399 -0.000922 0.000349 -0.000758 4 H -0.006877 -0.006973 -0.000922 0.013757 -0.003425 0.001725 5 C 0.002264 -0.002379 0.000349 -0.003425 0.008014 -0.002641 6 H -0.001624 0.001463 -0.000758 0.001725 -0.002641 -0.004769 7 C 0.005304 0.007253 0.000585 -0.004078 0.003055 -0.002046 8 H 0.001382 0.001356 -0.000088 -0.001443 0.000152 0.001694 9 C -0.016192 -0.006710 -0.001397 0.010719 -0.017719 0.000564 10 H -0.001656 -0.004207 -0.000399 0.000457 0.006696 0.001216 11 C 0.000988 0.000435 -0.000140 -0.000616 -0.001082 -0.001478 12 H -0.000302 -0.000154 -0.000001 0.000039 -0.000838 0.000099 13 H -0.000121 -0.000540 -0.000089 0.000015 0.000385 -0.000039 14 H 0.000565 0.000454 0.000018 -0.000088 0.000448 -0.000129 15 O -0.001131 -0.000741 -0.000646 0.002226 0.000529 0.000710 16 O 0.000106 -0.000424 0.000074 -0.000584 0.000368 -0.000089 17 H 0.000085 0.000156 0.000041 -0.000220 -0.000198 -0.000006 18 O -0.000532 -0.000734 -0.000185 0.000246 0.004706 -0.000275 19 O 0.000259 0.000330 0.000122 -0.000155 -0.000829 -0.000008 20 H 0.000094 0.000011 0.000058 -0.000120 0.000536 0.000114 7 8 9 10 11 12 1 H 0.005304 0.001382 -0.016192 -0.001656 0.000988 -0.000302 2 C 0.007253 0.001356 -0.006710 -0.004207 0.000435 -0.000154 3 H 0.000585 -0.000088 -0.001397 -0.000399 -0.000140 -0.000001 4 H -0.004078 -0.001443 0.010719 0.000457 -0.000616 0.000039 5 C 0.003055 0.000152 -0.017719 0.006696 -0.001082 -0.000838 6 H -0.002046 0.001694 0.000564 0.001216 -0.001478 0.000099 7 C -0.049498 0.027427 -0.041092 0.009781 0.016049 -0.001165 8 H 0.027427 0.034774 -0.042714 0.000551 0.003896 -0.000170 9 C -0.041092 -0.042714 1.329557 -0.056116 -0.072229 -0.005661 10 H 0.009781 0.000551 -0.056116 -0.074873 0.007269 0.000974 11 C 0.016049 0.003896 -0.072229 0.007269 -0.041618 0.017358 12 H -0.001165 -0.000170 -0.005661 0.000974 0.017358 0.041285 13 H 0.002040 0.000800 -0.009397 0.000642 0.001560 0.002035 14 H 0.003246 0.000085 -0.005471 -0.000680 0.008212 -0.007470 15 O -0.005002 -0.002355 0.003835 -0.000228 -0.000274 0.000119 16 O 0.000227 0.000241 -0.000201 0.000041 -0.000003 0.000001 17 H 0.000414 0.000086 -0.000215 -0.000029 -0.000004 -0.000007 18 O -0.018705 -0.015426 -0.001418 0.000261 0.003071 0.000172 19 O 0.006083 0.002756 -0.000951 -0.000362 0.000214 -0.000323 20 H -0.000429 -0.000267 -0.000051 -0.000078 0.000108 -0.000041 13 14 15 16 17 18 1 H -0.000121 0.000565 -0.001131 0.000106 0.000085 -0.000532 2 C -0.000540 0.000454 -0.000741 -0.000424 0.000156 -0.000734 3 H -0.000089 0.000018 -0.000646 0.000074 0.000041 -0.000185 4 H 0.000015 -0.000088 0.002226 -0.000584 -0.000220 0.000246 5 C 0.000385 0.000448 0.000529 0.000368 -0.000198 0.004706 6 H -0.000039 -0.000129 0.000710 -0.000089 -0.000006 -0.000275 7 C 0.002040 0.003246 -0.005002 0.000227 0.000414 -0.018705 8 H 0.000800 0.000085 -0.002355 0.000241 0.000086 -0.015426 9 C -0.009397 -0.005471 0.003835 -0.000201 -0.000215 -0.001418 10 H 0.000642 -0.000680 -0.000228 0.000041 -0.000029 0.000261 11 C 0.001560 0.008212 -0.000274 -0.000003 -0.000004 0.003071 12 H 0.002035 -0.007470 0.000119 0.000001 -0.000007 0.000172 13 H -0.002526 0.002918 -0.000023 0.000001 -0.000001 0.000975 14 H 0.002918 0.015480 -0.000067 0.000000 0.000003 -0.000488 15 O -0.000023 -0.000067 0.000642 -0.000209 -0.000230 0.001152 16 O 0.000001 0.000000 -0.000209 0.000823 0.000099 0.000010 17 H -0.000001 0.000003 -0.000230 0.000099 0.000010 0.000041 18 O 0.000975 -0.000488 0.001152 0.000010 0.000041 0.075823 19 O -0.000148 0.000163 -0.000589 0.000074 0.000005 -0.007283 20 H 0.000001 0.000032 0.000010 -0.000027 -0.000018 0.000068 19 20 1 H 0.000259 0.000094 2 C 0.000330 0.000011 3 H 0.000122 0.000058 4 H -0.000155 -0.000120 5 C -0.000829 0.000536 6 H -0.000008 0.000114 7 C 0.006083 -0.000429 8 H 0.002756 -0.000267 9 C -0.000951 -0.000051 10 H -0.000362 -0.000078 11 C 0.000214 0.000108 12 H -0.000323 -0.000041 13 H -0.000148 0.000001 14 H 0.000163 0.000032 15 O -0.000589 0.000010 16 O 0.000074 -0.000027 17 H 0.000005 -0.000018 18 O -0.007283 0.000068 19 O 0.024998 0.000732 20 H 0.000732 -0.000501 Mulliken charges and spin densities: 1 2 1 H 0.295510 -0.004891 2 C -1.030620 0.015671 3 H 0.240770 -0.003616 4 H 0.275054 0.003682 5 C 0.420920 -0.001609 6 H 0.253209 -0.006277 7 C 0.838877 -0.040550 8 H 0.363149 0.012739 9 C -0.659747 1.067141 10 H 0.412554 -0.110740 11 C -0.967582 -0.058285 12 H 0.297206 0.045952 13 H 0.265256 -0.001512 14 H 0.262546 0.017230 15 O -0.468254 -0.002271 16 O -0.354513 0.000528 17 H 0.198265 0.000013 18 O -0.492420 0.041478 19 O -0.418633 0.025086 20 H 0.268452 0.000231 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.219286 0.010847 5 C 0.674129 -0.007886 7 C 1.202026 -0.027811 9 C -0.247193 0.956401 11 C -0.142574 0.003385 15 O -0.468254 -0.002271 16 O -0.156248 0.000541 18 O -0.492420 0.041478 19 O -0.150181 0.025316 Electronic spatial extent (au): = 1479.0810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1496 Y= -2.2513 Z= -1.1204 Tot= 2.5191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8680 YY= -58.2618 ZZ= -53.3490 XY= 6.4470 XZ= -4.3694 YZ= -0.4701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6250 YY= -3.7689 ZZ= 1.1439 XY= 6.4470 XZ= -4.3694 YZ= -0.4701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5935 YYY= 3.0580 ZZZ= -1.9144 XYY= 17.1111 XXY= 12.9538 XXZ= -14.5220 XZZ= 10.0134 YZZ= 3.4641 YYZ= -2.5703 XYZ= -5.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1129.7186 YYYY= -595.9755 ZZZZ= -125.5451 XXXY= 34.2477 XXXZ= -45.5622 YYYX= 20.2208 YYYZ= 2.8808 ZZZX= -12.4338 ZZZY= 0.3576 XXYY= -273.3079 XXZZ= -199.9629 YYZZ= -118.0820 XXYZ= -9.9895 YYXZ= 3.4139 ZZXY= 5.5658 N-N= 4.964520400558D+02 E-N=-2.159979530515D+03 KE= 4.946527419565D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00107 4.77428 1.70358 1.59253 2 C(13) 0.00578 6.50068 2.31960 2.16839 3 H(1) -0.00002 -0.09502 -0.03391 -0.03170 4 H(1) 0.00081 3.61948 1.29152 1.20733 5 C(13) 0.00070 0.78449 0.27993 0.26168 6 H(1) -0.00012 -0.52053 -0.18574 -0.17363 7 C(13) -0.01701 -19.12049 -6.82267 -6.37791 8 H(1) 0.00734 32.80823 11.70679 10.94365 9 C(13) 0.04038 45.39492 16.19803 15.14211 10 H(1) -0.01277 -57.08479 -20.36927 -19.04144 11 C(13) -0.02592 -29.14245 -10.39875 -9.72088 12 H(1) 0.02950 131.86755 47.05362 43.98628 13 H(1) 0.00673 30.08016 10.73335 10.03366 14 H(1) 0.00739 33.01568 11.78082 11.01285 15 O(17) 0.00022 -0.13458 -0.04802 -0.04489 16 O(17) 0.00116 -0.70234 -0.25061 -0.23428 17 H(1) 0.00002 0.10619 0.03789 0.03542 18 O(17) 0.11523 -69.84934 -24.92398 -23.29923 19 O(17) 0.00069 -0.42064 -0.15010 -0.14031 20 H(1) -0.00020 -0.91384 -0.32608 -0.30482 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005743 0.002012 -0.007755 2 Atom 0.011470 -0.006217 -0.005254 3 Atom 0.002944 -0.003092 0.000148 4 Atom 0.003550 -0.001420 -0.002129 5 Atom 0.013284 -0.008296 -0.004988 6 Atom 0.009100 -0.005465 -0.003634 7 Atom 0.009014 -0.004649 -0.004365 8 Atom -0.003100 -0.000895 0.003994 9 Atom -0.514833 0.447322 0.067510 10 Atom -0.067932 0.017423 0.050509 11 Atom 0.005356 0.002994 -0.008349 12 Atom 0.009694 -0.001879 -0.007815 13 Atom 0.003038 -0.005521 0.002483 14 Atom 0.015208 -0.007740 -0.007467 15 Atom 0.003834 0.000460 -0.004294 16 Atom 0.004363 -0.002319 -0.002045 17 Atom 0.001790 -0.000782 -0.001008 18 Atom -0.106847 0.042545 0.064301 19 Atom -0.024916 0.081842 -0.056926 20 Atom 0.004115 0.000701 -0.004816 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008058 0.002408 -0.000901 2 Atom -0.001782 0.007920 -0.000062 3 Atom -0.002258 0.004755 -0.001400 4 Atom -0.002275 0.000481 -0.000065 5 Atom 0.002682 -0.001099 -0.000772 6 Atom 0.000120 -0.005103 -0.000774 7 Atom 0.004484 0.009405 0.007874 8 Atom 0.007152 0.011224 0.007858 9 Atom -0.189727 0.148588 -0.781515 10 Atom -0.019534 -0.009572 0.031170 11 Atom -0.010490 -0.002780 -0.010613 12 Atom -0.010564 0.000187 -0.002612 13 Atom -0.004081 -0.011889 0.005089 14 Atom 0.006673 -0.001721 -0.000434 15 Atom 0.000608 0.000958 -0.002434 16 Atom 0.001931 -0.000757 -0.000269 17 Atom 0.000676 -0.000409 -0.000196 18 Atom 0.017895 -0.044570 -0.146280 19 Atom 0.054349 0.013469 0.044837 20 Atom 0.002441 0.000279 0.002105 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -4.382 -1.564 -1.462 -0.2171 -0.0854 0.9724 1 H(1) Bbb -0.0042 -2.258 -0.806 -0.753 0.5861 0.7852 0.1998 Bcc 0.0124 6.640 2.369 2.215 0.7806 -0.6133 0.1204 Baa -0.0086 -1.150 -0.410 -0.384 -0.3748 -0.2602 0.8899 2 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 -0.0245 0.9622 0.2711 Bcc 0.0148 1.981 0.707 0.661 0.9268 -0.0798 0.3670 Baa -0.0039 -2.071 -0.739 -0.691 0.4372 0.8739 -0.2124 3 H(1) Bbb -0.0033 -1.762 -0.629 -0.588 -0.4502 0.4171 0.7895 Bcc 0.0072 3.833 1.368 1.279 0.7786 -0.2495 0.5758 Baa -0.0024 -1.263 -0.451 -0.421 0.3482 0.8033 -0.4831 4 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.1167 0.4742 0.8726 Bcc 0.0045 2.384 0.851 0.795 0.9301 -0.3602 0.0714 Baa -0.0087 -1.172 -0.418 -0.391 -0.1108 0.9793 0.1693 5 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.0829 -0.1606 0.9835 Bcc 0.0137 1.837 0.655 0.613 0.9904 0.1230 -0.0634 Baa -0.0061 -3.277 -1.169 -1.093 0.2156 0.7188 0.6609 6 H(1) Bbb -0.0048 -2.540 -0.906 -0.847 -0.2538 0.6948 -0.6729 Bcc 0.0109 5.816 2.075 1.940 0.9429 0.0227 -0.3322 Baa -0.0131 -1.757 -0.627 -0.586 -0.2032 -0.6079 0.7675 7 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 -0.5637 0.7136 0.4159 Bcc 0.0167 2.240 0.799 0.747 0.8006 0.3481 0.4877 Baa -0.0115 -6.155 -2.196 -2.053 0.8386 -0.1853 -0.5123 8 H(1) Bbb -0.0066 -3.506 -1.251 -1.169 -0.1208 0.8537 -0.5066 Bcc 0.0181 9.661 3.447 3.223 0.5312 0.4867 0.6935 Baa -0.5509 -73.925 -26.378 -24.659 0.9834 0.1812 -0.0073 9 C(13) Bbb -0.5468 -73.375 -26.182 -24.475 -0.1050 0.6021 0.7914 Bcc 1.0977 147.299 52.560 49.134 -0.1478 0.7776 -0.6112 Baa -0.0723 -38.553 -13.757 -12.860 0.9785 0.2047 0.0243 10 H(1) Bbb 0.0006 0.308 0.110 0.103 -0.1587 0.8236 -0.5446 Bcc 0.0717 38.244 13.647 12.757 -0.1315 0.5290 0.8384 Baa -0.0176 -2.363 -0.843 -0.788 0.3479 0.5631 0.7496 11 C(13) Bbb 0.0016 0.219 0.078 0.073 0.6761 0.4032 -0.6167 Bcc 0.0160 2.144 0.765 0.715 -0.6495 0.7213 -0.2405 Baa -0.0102 -5.428 -1.937 -1.811 0.3361 0.6444 0.6869 12 H(1) Bbb -0.0059 -3.133 -1.118 -1.045 -0.3932 -0.5666 0.7241 Bcc 0.0160 8.562 3.055 2.856 0.8558 -0.5135 0.0629 Baa -0.0094 -5.026 -1.793 -1.676 0.5878 -0.3418 0.7333 13 H(1) Bbb -0.0071 -3.807 -1.358 -1.270 0.4378 0.8966 0.0669 Bcc 0.0166 8.833 3.152 2.946 0.6803 -0.2817 -0.6767 Baa -0.0095 -5.090 -1.816 -1.698 -0.2613 0.9652 -0.0147 14 H(1) Bbb -0.0076 -4.052 -1.446 -1.352 0.0656 0.0329 0.9973 Bcc 0.0171 9.142 3.262 3.050 0.9630 0.2596 -0.0719 Baa -0.0055 0.395 0.141 0.132 -0.1196 0.3883 0.9137 15 O(17) Bbb 0.0015 -0.106 -0.038 -0.036 -0.0738 0.9143 -0.3982 Bcc 0.0040 -0.288 -0.103 -0.096 0.9901 0.1151 0.0807 Baa -0.0028 0.206 0.073 0.069 -0.2491 0.9644 0.0885 16 O(17) Bbb -0.0021 0.154 0.055 0.051 0.1322 -0.0566 0.9896 Bcc 0.0050 -0.360 -0.128 -0.120 0.9594 0.2582 -0.1134 Baa -0.0011 -0.598 -0.213 -0.200 0.0109 0.4827 0.8757 17 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.2815 0.8418 -0.4605 Bcc 0.0020 1.079 0.385 0.360 0.9595 0.2415 -0.1451 Baa -0.1230 8.902 3.176 2.969 0.8595 0.2831 0.4256 18 O(17) Bbb -0.0835 6.044 2.156 2.016 -0.4910 0.6887 0.5335 Bcc 0.2065 -14.945 -5.333 -4.985 -0.1421 -0.6675 0.7309 Baa -0.0704 5.093 1.817 1.699 0.0922 -0.3115 0.9458 19 O(17) Bbb -0.0467 3.381 1.206 1.128 0.9258 -0.3228 -0.1966 Bcc 0.1171 -8.474 -3.024 -2.827 0.3665 0.8937 0.2586 Baa -0.0056 -2.965 -1.058 -0.989 0.0583 -0.3385 0.9391 20 H(1) Bbb 0.0000 0.011 0.004 0.004 -0.5010 0.8038 0.3209 Bcc 0.0055 2.955 1.054 0.986 0.8635 0.4892 0.1227 --------------------------------------------------------------------------------- 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 0.002040916 0.003062217 0.000929176 2 6 -0.000634905 0.000860893 -0.000283719 3 1 0.000230007 0.000262607 -0.003851336 4 1 -0.003619944 0.001486691 0.000429476 5 6 0.002836519 0.003773645 0.002017986 6 1 -0.000542605 0.000043013 0.003134218 7 6 0.000054644 0.005076004 -0.003087005 8 1 0.000568171 -0.000914287 -0.002667488 9 6 -0.000254446 0.001373741 0.000172920 10 1 -0.000141671 0.001739227 0.003263120 11 6 0.000550505 0.000025284 0.000097836 12 1 0.002430390 -0.003083843 0.001730026 13 1 0.000747977 -0.000872990 -0.003811001 14 1 0.002754879 0.003196339 0.000527819 15 8 0.008893778 -0.010113908 -0.007867750 16 8 -0.014085484 0.012351609 -0.002350493 17 1 -0.002022345 -0.008199597 0.008638315 18 8 0.007161554 0.002757150 0.013566629 19 8 0.004059556 -0.014038547 -0.011721550 20 1 -0.011027494 0.001214752 0.001132824 ------------------------------------------------------------------- Cartesian Forces: Max 0.014085484 RMS 0.005257454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018004293 RMS 0.004071305 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 0.00438 0.00529 0.00574 0.00876 Eigenvalues --- 0.00887 0.00962 0.00972 0.01096 0.04091 Eigenvalues --- 0.04735 0.04833 0.05390 0.05639 0.05717 Eigenvalues --- 0.07142 0.07286 0.07605 0.08293 0.15564 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16676 0.17657 Eigenvalues --- 0.19562 0.19564 0.22072 0.25000 0.25000 Eigenvalues --- 0.28337 0.29909 0.33262 0.33326 0.33358 Eigenvalues --- 0.33819 0.33876 0.33983 0.34069 0.34121 Eigenvalues --- 0.34202 0.34392 0.34976 0.37231 0.37576 Eigenvalues --- 0.37660 0.38900 0.51565 0.52229 RFO step: Lambda=-4.08185305D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04075472 RMS(Int)= 0.00092973 Iteration 2 RMS(Cart)= 0.00088758 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06990 -0.00373 0.00000 -0.01076 -0.01076 2.05914 R2 2.07126 -0.00381 0.00000 -0.01105 -0.01105 2.06021 R3 2.06674 -0.00392 0.00000 -0.01127 -0.01127 2.05548 R4 2.88146 -0.00654 0.00000 -0.02156 -0.02156 2.85990 R5 2.07637 -0.00316 0.00000 -0.00923 -0.00923 2.06715 R6 2.91407 -0.00774 0.00000 -0.02691 -0.02691 2.88715 R7 2.73076 -0.00938 0.00000 -0.02386 -0.02386 2.70690 R8 2.07541 -0.00280 0.00000 -0.00817 -0.00817 2.06724 R9 2.81893 -0.00664 0.00000 -0.01972 -0.01972 2.79921 R10 2.74987 -0.01039 0.00000 -0.02735 -0.02735 2.72253 R11 2.05713 -0.00366 0.00000 -0.01035 -0.01035 2.04678 R12 2.81727 -0.00665 0.00000 -0.01968 -0.01968 2.79759 R13 2.08482 -0.00422 0.00000 -0.01251 -0.01251 2.07231 R14 2.07359 -0.00393 0.00000 -0.01144 -0.01144 2.06216 R15 2.07214 -0.00424 0.00000 -0.01228 -0.01228 2.05985 R16 2.74863 -0.01776 0.00000 -0.04665 -0.04665 2.70198 R17 1.84380 -0.01206 0.00000 -0.02292 -0.02292 1.82088 R18 2.75499 -0.01800 0.00000 -0.04783 -0.04783 2.70716 R19 1.85019 -0.01113 0.00000 -0.02141 -0.02141 1.82878 A1 1.89455 0.00065 0.00000 0.00262 0.00260 1.89714 A2 1.89193 0.00053 0.00000 0.00346 0.00346 1.89539 A3 1.93246 -0.00086 0.00000 -0.00582 -0.00584 1.92663 A4 1.89516 0.00055 0.00000 0.00445 0.00446 1.89961 A5 1.92946 -0.00068 0.00000 -0.00425 -0.00426 1.92520 A6 1.91936 -0.00013 0.00000 -0.00008 -0.00008 1.91928 A7 1.93969 0.00031 0.00000 0.00027 0.00023 1.93992 A8 1.97860 -0.00174 0.00000 -0.01135 -0.01136 1.96724 A9 1.93514 0.00067 0.00000 0.00356 0.00355 1.93869 A10 1.89114 0.00045 0.00000 0.00000 -0.00003 1.89111 A11 1.87587 -0.00003 0.00000 0.00728 0.00727 1.88313 A12 1.83787 0.00042 0.00000 0.00117 0.00118 1.83905 A13 1.92520 0.00020 0.00000 -0.00055 -0.00057 1.92463 A14 1.95616 -0.00129 0.00000 -0.00893 -0.00894 1.94722 A15 1.93117 0.00004 0.00000 -0.00029 -0.00029 1.93087 A16 1.93560 0.00028 0.00000 0.00019 0.00016 1.93577 A17 1.85878 0.00021 0.00000 0.00786 0.00786 1.86664 A18 1.85331 0.00065 0.00000 0.00270 0.00269 1.85600 A19 2.06548 0.00039 0.00000 0.00152 0.00152 2.06700 A20 2.11515 -0.00150 0.00000 -0.00640 -0.00640 2.10875 A21 2.07526 0.00109 0.00000 0.00588 0.00588 2.08114 A22 1.94168 -0.00090 0.00000 -0.00584 -0.00585 1.93583 A23 1.94935 -0.00063 0.00000 -0.00399 -0.00400 1.94535 A24 1.94527 -0.00017 0.00000 -0.00054 -0.00054 1.94473 A25 1.85958 0.00064 0.00000 0.00297 0.00295 1.86253 A26 1.86825 0.00062 0.00000 0.00407 0.00407 1.87232 A27 1.89569 0.00055 0.00000 0.00398 0.00398 1.89967 A28 1.88684 -0.00236 0.00000 -0.00929 -0.00929 1.87755 A29 1.75815 -0.00092 0.00000 -0.00559 -0.00559 1.75256 A30 1.90579 -0.00307 0.00000 -0.01207 -0.01207 1.89371 A31 1.76082 -0.00110 0.00000 -0.00673 -0.00673 1.75409 D1 -0.99826 0.00023 0.00000 -0.00034 -0.00034 -0.99860 D2 1.13679 -0.00022 0.00000 -0.00844 -0.00843 1.12836 D3 -3.08353 -0.00038 0.00000 -0.01202 -0.01201 -3.09555 D4 -3.09851 0.00043 0.00000 0.00299 0.00299 -3.09553 D5 -0.96347 -0.00002 0.00000 -0.00510 -0.00510 -0.96857 D6 1.09940 -0.00018 0.00000 -0.00868 -0.00869 1.09071 D7 1.09216 0.00026 0.00000 0.00021 0.00021 1.09237 D8 -3.05598 -0.00019 0.00000 -0.00789 -0.00788 -3.06386 D9 -0.99312 -0.00035 0.00000 -0.01146 -0.01147 -1.00459 D10 1.01040 0.00008 0.00000 0.02357 0.02357 1.03397 D11 -1.15553 0.00050 0.00000 0.03017 0.03017 -1.12537 D12 3.06264 0.00049 0.00000 0.03274 0.03274 3.09538 D13 -3.11100 -0.00039 0.00000 0.01609 0.01610 -3.09490 D14 1.00625 0.00003 0.00000 0.02269 0.02269 1.02894 D15 -1.05876 0.00002 0.00000 0.02526 0.02526 -1.03350 D16 -1.10801 -0.00001 0.00000 0.02502 0.02502 -1.08299 D17 3.00925 0.00041 0.00000 0.03161 0.03161 3.04086 D18 0.94424 0.00040 0.00000 0.03418 0.03418 0.97841 D19 1.20438 0.00088 0.00000 0.01510 0.01511 1.21950 D20 -0.91877 0.00012 0.00000 0.00794 0.00793 -0.91083 D21 -2.93232 -0.00059 0.00000 0.00409 0.00409 -2.92824 D22 -0.50507 0.00007 0.00000 0.00804 0.00805 -0.49702 D23 2.88811 -0.00004 0.00000 0.00264 0.00264 2.89076 D24 -2.66519 0.00055 0.00000 0.01514 0.01514 -2.65005 D25 0.72800 0.00044 0.00000 0.00974 0.00974 0.73773 D26 1.60555 -0.00021 0.00000 0.00424 0.00424 1.60979 D27 -1.28445 -0.00032 0.00000 -0.00117 -0.00117 -1.28562 D28 -1.52759 -0.00055 0.00000 -0.00740 -0.00741 -1.53500 D29 0.56496 -0.00016 0.00000 -0.00348 -0.00348 0.56148 D30 2.62895 0.00059 0.00000 0.00192 0.00193 2.63088 D31 1.43538 -0.00013 0.00000 -0.00183 -0.00182 1.43356 D32 -0.64008 0.00008 0.00000 0.00097 0.00097 -0.63911 D33 -2.76410 -0.00006 0.00000 -0.00095 -0.00095 -2.76505 D34 -1.45325 -0.00014 0.00000 -0.00664 -0.00663 -1.45988 D35 2.75448 0.00008 0.00000 -0.00384 -0.00384 2.75063 D36 0.63046 -0.00007 0.00000 -0.00576 -0.00576 0.62470 D37 1.85017 -0.00076 0.00000 -0.07697 -0.07697 1.77320 D38 1.29509 -0.00086 0.00000 -0.09223 -0.09223 1.20285 Item Value Threshold Converged? Maximum Force 0.018004 0.000450 NO RMS Force 0.004071 0.000300 NO Maximum Displacement 0.152165 0.001800 NO RMS Displacement 0.040716 0.001200 NO Predicted change in Energy=-2.108834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.183833 -2.678130 0.086176 2 6 0 0.904243 -1.954853 0.467248 3 1 0 0.771712 -1.864444 1.545596 4 1 0 1.907037 -2.325253 0.266434 5 6 0 0.706173 -0.611362 -0.200704 6 1 0 0.790153 -0.695053 -1.288147 7 6 0 -0.645859 0.018442 0.130324 8 1 0 -0.743436 0.160696 1.210571 9 6 0 -1.767793 -0.790455 -0.399901 10 1 0 -1.598050 -1.389049 -1.286466 11 6 0 -3.155425 -0.556121 0.059668 12 1 0 -3.610489 0.282478 -0.480921 13 1 0 -3.186961 -0.300141 1.119997 14 1 0 -3.784128 -1.430186 -0.110340 15 8 0 1.685018 0.334790 0.244843 16 8 0 2.947991 -0.064715 -0.293387 17 1 0 3.027606 0.553521 -1.028174 18 8 0 -0.761963 1.319764 -0.476877 19 8 0 -0.218156 2.291901 0.423939 20 1 0 0.720901 2.060975 0.386774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089650 0.000000 3 H 1.771325 1.090217 0.000000 4 H 1.768176 1.087712 1.771316 0.000000 5 C 2.150969 1.513393 2.150366 2.144227 0.000000 6 H 2.487767 2.163683 3.065602 2.514300 1.093887 7 C 2.821672 2.531842 2.749138 3.468242 1.527817 8 H 3.191085 2.782611 2.551295 3.754509 2.165442 9 C 2.758338 3.040978 3.374537 4.037818 2.488426 10 H 2.592486 3.107591 3.723218 3.946341 2.663292 11 C 3.956547 4.313175 4.397965 5.366665 3.870761 12 H 4.845996 5.127132 5.283913 6.148324 4.417131 13 H 4.252748 4.461177 4.277765 5.547833 4.122815 14 H 4.164216 4.752863 4.866866 5.773426 4.565243 15 O 3.369928 2.429308 2.713432 2.669379 1.432429 16 O 3.822901 2.885843 3.370025 2.550885 2.309363 17 H 4.446616 3.610665 4.190454 3.349482 2.725933 18 O 4.146651 3.793512 4.072068 4.578452 2.441505 19 O 4.997688 4.392786 4.417370 5.085210 3.110225 20 H 4.778903 4.020816 4.093209 4.545370 2.736189 6 7 8 9 10 6 H 0.000000 7 C 2.140856 0.000000 8 H 3.054144 1.093934 0.000000 9 C 2.709459 1.481280 2.132515 0.000000 10 H 2.486995 2.212463 3.060600 1.083109 0.000000 11 C 4.171750 2.575469 2.766965 1.480419 2.220645 12 H 4.579610 3.038481 3.331061 2.133842 2.737302 13 H 4.666106 2.745569 2.488250 2.136478 3.082438 14 H 4.780345 3.464848 3.677162 2.135113 2.482721 15 O 2.052174 2.355032 2.619222 3.688330 4.011866 16 O 2.458279 3.619696 3.992409 4.772490 4.838032 17 H 2.575407 3.888801 4.403073 5.019646 5.023643 18 O 2.669590 1.440699 2.047258 2.338941 2.948245 19 O 3.587453 2.331899 2.331683 3.546971 4.287072 20 H 3.225809 2.470980 2.536530 3.865632 4.481064 11 12 13 14 15 11 C 0.000000 12 H 1.096617 0.000000 13 H 1.091246 1.755494 0.000000 14 H 1.090027 1.760880 1.774074 0.000000 15 O 4.925231 5.345266 4.990512 5.757851 0.000000 16 O 6.133336 6.570340 6.300056 6.871640 1.429824 17 H 6.375310 6.666127 6.630552 7.153826 1.863051 18 O 3.087958 3.031514 3.324863 4.102445 2.734735 19 O 4.107490 4.045302 4.002122 5.182233 2.735769 20 H 4.688507 4.762025 4.624270 5.721067 1.982266 16 17 18 19 20 16 O 0.000000 17 H 0.963570 0.000000 18 O 3.964116 3.905367 0.000000 19 O 4.011569 3.957975 1.432566 0.000000 20 H 3.152952 3.097641 1.869271 0.967748 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 0.178812 -2.679755 0.074536 2 6 0 0.901563 -1.959767 0.457401 3 1 0 0.771366 -1.873889 1.536403 4 1 0 1.903140 -2.331459 0.252940 5 6 0 0.705123 -0.612874 -0.204150 6 1 0 0.786766 -0.691886 -1.292120 7 6 0 -0.644864 0.018402 0.132377 8 1 0 -0.739989 0.156038 1.213441 9 6 0 -1.769620 -0.785660 -0.399223 10 1 0 -1.602948 -1.380655 -1.288788 11 6 0 -3.155822 -0.550347 0.064149 12 1 0 -3.610111 0.291655 -0.471783 13 1 0 -3.184696 -0.299041 1.125670 14 1 0 -3.786778 -1.422265 -0.108510 15 8 0 1.686924 0.329133 0.243670 16 8 0 2.947949 -0.070725 -0.298850 17 1 0 3.027467 0.550615 -1.031026 18 8 0 -0.759311 1.322676 -0.468775 19 8 0 -0.211587 2.289584 0.435290 20 1 0 0.726886 2.056772 0.395226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2522869 1.1184406 0.8047299 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 501.9903896328 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 = 501.9792118069 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000339 0.000468 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835529950 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000241532 -0.000031398 0.000222308 2 6 0.000335875 -0.000931885 -0.000284757 3 1 -0.000014270 -0.000054748 0.000012126 4 1 -0.000082693 -0.000352636 0.000194471 5 6 -0.000213601 0.002309010 0.002935965 6 1 -0.000045314 0.000191536 -0.000321255 7 6 -0.001832895 0.001255844 -0.004307371 8 1 0.000009234 -0.000189995 0.000384881 9 6 -0.001098891 -0.001211154 0.000139418 10 1 0.000039033 -0.000188536 0.000111279 11 6 -0.000196647 -0.000320154 -0.000138495 12 1 -0.000160122 0.000121914 0.000081749 13 1 -0.000052364 0.000012514 -0.000004894 14 1 -0.000251810 0.000210720 0.000028797 15 8 0.003372756 -0.005569813 -0.002538405 16 8 -0.003757437 0.004811593 0.001233013 17 1 0.001935409 -0.000997871 -0.000282193 18 8 0.001380110 0.000822268 0.005342778 19 8 -0.000260853 -0.002591001 -0.003560858 20 1 0.000652949 0.002703793 0.000751443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005569813 RMS 0.001796111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007067861 RMS 0.001339033 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= -1.94D-03 DEPred=-2.11D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4738D-01 Trust test= 9.19D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00438 0.00554 0.00618 0.00874 Eigenvalues --- 0.00887 0.00963 0.00969 0.01093 0.04159 Eigenvalues --- 0.04775 0.04878 0.05463 0.05691 0.05735 Eigenvalues --- 0.07166 0.07336 0.07504 0.08212 0.15488 Eigenvalues --- 0.15624 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16203 0.16565 0.17560 Eigenvalues --- 0.19563 0.19595 0.21972 0.23192 0.25001 Eigenvalues --- 0.28760 0.30278 0.33072 0.33337 0.33524 Eigenvalues --- 0.33831 0.33877 0.34009 0.34096 0.34163 Eigenvalues --- 0.34319 0.34612 0.35056 0.37001 0.37427 Eigenvalues --- 0.38488 0.39606 0.51705 0.52274 RFO step: Lambda=-1.27380578D-03 EMin= 2.30312130D-03 Quartic linear search produced a step of -0.06377. Iteration 1 RMS(Cart)= 0.05304008 RMS(Int)= 0.01018519 Iteration 2 RMS(Cart)= 0.01623891 RMS(Int)= 0.00075694 Iteration 3 RMS(Cart)= 0.00075539 RMS(Int)= 0.00000623 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000617 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 -0.00022 0.00069 -0.00491 -0.00422 2.05492 R2 2.06021 0.00001 0.00070 -0.00441 -0.00370 2.05651 R3 2.05548 0.00001 0.00072 -0.00450 -0.00378 2.05170 R4 2.85990 0.00135 0.00137 -0.00444 -0.00307 2.85683 R5 2.06715 0.00030 0.00059 -0.00287 -0.00228 2.06487 R6 2.88715 0.00157 0.00172 -0.00560 -0.00389 2.88327 R7 2.70690 -0.00060 0.00152 -0.01100 -0.00948 2.69742 R8 2.06724 0.00035 0.00052 -0.00230 -0.00178 2.06546 R9 2.79921 0.00197 0.00126 -0.00236 -0.00110 2.79811 R10 2.72253 -0.00037 0.00174 -0.01188 -0.01014 2.71239 R11 2.04678 0.00002 0.00066 -0.00410 -0.00344 2.04334 R12 2.79759 0.00061 0.00125 -0.00617 -0.00491 2.79267 R13 2.07231 0.00012 0.00080 -0.00468 -0.00388 2.06842 R14 2.06216 0.00000 0.00073 -0.00459 -0.00386 2.05830 R15 2.05985 -0.00003 0.00078 -0.00501 -0.00422 2.05563 R16 2.70198 -0.00303 0.00297 -0.02624 -0.02327 2.67871 R17 1.82088 -0.00027 0.00146 -0.00966 -0.00820 1.81268 R18 2.70716 -0.00154 0.00305 -0.02305 -0.02000 2.68715 R19 1.82878 -0.00004 0.00136 -0.00865 -0.00729 1.82149 A1 1.89714 -0.00015 -0.00017 -0.00043 -0.00060 1.89655 A2 1.89539 -0.00035 -0.00022 -0.00024 -0.00046 1.89493 A3 1.92663 0.00025 0.00037 -0.00096 -0.00059 1.92604 A4 1.89961 -0.00022 -0.00028 0.00062 0.00033 1.89995 A5 1.92520 -0.00009 0.00027 -0.00244 -0.00217 1.92303 A6 1.91928 0.00055 0.00000 0.00346 0.00346 1.92275 A7 1.93992 0.00002 -0.00001 -0.00122 -0.00124 1.93868 A8 1.96724 0.00041 0.00072 -0.00118 -0.00047 1.96677 A9 1.93869 -0.00025 -0.00023 0.00231 0.00208 1.94077 A10 1.89111 -0.00043 0.00000 -0.00464 -0.00464 1.88648 A11 1.88313 -0.00006 -0.00046 0.00051 0.00006 1.88319 A12 1.83905 0.00031 -0.00008 0.00441 0.00433 1.84338 A13 1.92463 -0.00039 0.00004 -0.00597 -0.00594 1.91869 A14 1.94722 0.00047 0.00057 0.00071 0.00125 1.94847 A15 1.93087 0.00020 0.00002 0.00423 0.00423 1.93511 A16 1.93577 -0.00036 -0.00001 -0.00547 -0.00549 1.93028 A17 1.86664 -0.00011 -0.00050 0.00061 0.00012 1.86676 A18 1.85600 0.00019 -0.00017 0.00639 0.00620 1.86220 A19 2.06700 -0.00001 -0.00010 0.00045 0.00036 2.06736 A20 2.10875 0.00004 0.00041 -0.00249 -0.00208 2.10667 A21 2.08114 -0.00003 -0.00037 0.00210 0.00172 2.08286 A22 1.93583 0.00013 0.00037 -0.00178 -0.00141 1.93442 A23 1.94535 -0.00005 0.00025 -0.00201 -0.00175 1.94360 A24 1.94473 0.00043 0.00003 0.00257 0.00261 1.94734 A25 1.86253 -0.00015 -0.00019 -0.00023 -0.00042 1.86212 A26 1.87232 -0.00025 -0.00026 0.00041 0.00015 1.87247 A27 1.89967 -0.00015 -0.00025 0.00104 0.00078 1.90046 A28 1.87755 0.00626 0.00059 0.01969 0.02028 1.89783 A29 1.75256 0.00397 0.00036 0.02088 0.02124 1.77380 A30 1.89371 0.00707 0.00077 0.02159 0.02236 1.91607 A31 1.75409 0.00477 0.00043 0.02507 0.02550 1.77959 D1 -0.99860 -0.00004 0.00002 -0.00087 -0.00084 -0.99944 D2 1.12836 -0.00030 0.00054 -0.00863 -0.00809 1.12027 D3 -3.09555 0.00019 0.00077 -0.00225 -0.00148 -3.09703 D4 -3.09553 0.00004 -0.00019 0.00186 0.00167 -3.09386 D5 -0.96857 -0.00022 0.00033 -0.00591 -0.00559 -0.97415 D6 1.09071 0.00028 0.00055 0.00047 0.00103 1.09174 D7 1.09237 0.00002 -0.00001 0.00043 0.00042 1.09279 D8 -3.06386 -0.00024 0.00050 -0.00733 -0.00683 -3.07069 D9 -1.00459 0.00026 0.00073 -0.00095 -0.00022 -1.00480 D10 1.03397 0.00007 -0.00150 0.03165 0.03015 1.06413 D11 -1.12537 0.00048 -0.00192 0.04250 0.04058 -1.08479 D12 3.09538 -0.00018 -0.00209 0.03130 0.02921 3.12458 D13 -3.09490 0.00006 -0.00103 0.02596 0.02494 -3.06996 D14 1.02894 0.00047 -0.00145 0.03681 0.03537 1.06431 D15 -1.03350 -0.00020 -0.00161 0.02560 0.02399 -1.00951 D16 -1.08299 -0.00006 -0.00160 0.02660 0.02501 -1.05798 D17 3.04086 0.00034 -0.00202 0.03745 0.03543 3.07629 D18 0.97841 -0.00032 -0.00218 0.02625 0.02406 1.00247 D19 1.21950 -0.00004 -0.00096 0.01861 0.01764 1.23713 D20 -0.91083 0.00013 -0.00051 0.01834 0.01783 -0.89300 D21 -2.92824 0.00051 -0.00026 0.02126 0.02101 -2.90723 D22 -0.49702 -0.00027 -0.00051 0.00502 0.00450 -0.49252 D23 2.89076 -0.00025 -0.00017 0.00442 0.00425 2.89501 D24 -2.65005 0.00016 -0.00097 0.01619 0.01522 -2.63483 D25 0.73773 0.00018 -0.00062 0.01559 0.01496 0.75270 D26 1.60979 0.00037 -0.00027 0.01465 0.01439 1.62417 D27 -1.28562 0.00039 0.00007 0.01405 0.01413 -1.27149 D28 -1.53500 0.00058 0.00047 0.01778 0.01827 -1.51673 D29 0.56148 0.00016 0.00022 0.01334 0.01356 0.57504 D30 2.63088 -0.00022 -0.00012 0.01054 0.01040 2.64128 D31 1.43356 -0.00013 0.00012 -0.00772 -0.00760 1.42596 D32 -0.63911 0.00000 -0.00006 -0.00496 -0.00502 -0.64413 D33 -2.76505 -0.00007 0.00006 -0.00669 -0.00663 -2.77167 D34 -1.45988 -0.00011 0.00042 -0.00809 -0.00766 -1.46755 D35 2.75063 0.00002 0.00025 -0.00533 -0.00508 2.74555 D36 0.62470 -0.00006 0.00037 -0.00706 -0.00669 0.61801 D37 1.77320 0.00013 0.00491 -0.01580 -0.01089 1.76231 D38 1.20285 0.00221 0.00588 0.27587 0.28175 1.48460 Item Value Threshold Converged? Maximum Force 0.007068 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.373843 0.001800 NO RMS Displacement 0.066447 0.001200 NO Predicted change in Energy=-7.116777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.162519 -2.684763 0.030449 2 6 0 0.885838 -1.983518 0.439766 3 1 0 0.741717 -1.923449 1.516765 4 1 0 1.884213 -2.360372 0.239772 5 6 0 0.708479 -0.619302 -0.187061 6 1 0 0.802512 -0.671231 -1.274450 7 6 0 -0.642643 0.008436 0.142119 8 1 0 -0.738098 0.142005 1.222714 9 6 0 -1.764237 -0.802832 -0.383554 10 1 0 -1.594644 -1.406863 -1.264216 11 6 0 -3.148723 -0.562441 0.074007 12 1 0 -3.597229 0.276920 -0.466719 13 1 0 -3.177792 -0.304474 1.131823 14 1 0 -3.782041 -1.430709 -0.094246 15 8 0 1.687422 0.301190 0.294467 16 8 0 2.949845 -0.053738 -0.243724 17 1 0 3.041367 0.581035 -0.957031 18 8 0 -0.760584 1.309454 -0.452548 19 8 0 -0.210485 2.288824 0.419376 20 1 0 0.724972 2.258632 0.188945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087417 0.000000 3 H 1.767542 1.088258 0.000000 4 H 1.764448 1.085712 1.768307 0.000000 5 C 2.147443 1.511771 2.145909 2.143796 0.000000 6 H 2.483277 2.160457 3.059841 2.513194 1.092682 7 C 2.813197 2.528384 2.745593 3.464937 1.525761 8 H 3.197377 2.787117 2.557814 3.755606 2.158620 9 C 2.724968 3.015754 3.338682 4.015676 2.487291 10 H 2.529191 3.064127 3.668691 3.908146 2.661746 11 C 3.933252 4.293125 4.366854 5.347007 3.866445 12 H 4.811906 5.101880 5.253787 6.123777 4.406875 13 H 4.246937 4.450980 4.258146 5.535916 4.116027 14 H 4.140985 4.730736 4.827270 5.751720 4.564183 15 O 3.363175 2.425600 2.708761 2.669388 1.427412 16 O 3.842740 2.907118 3.386882 2.586484 2.312314 17 H 4.464115 3.629639 4.204818 3.379826 2.734233 18 O 4.127853 3.788217 4.072684 4.576230 2.439002 19 O 5.002696 4.410810 4.455805 5.102455 3.109576 20 H 4.977813 4.252602 4.387845 4.762523 2.902440 6 7 8 9 10 6 H 0.000000 7 C 2.134734 0.000000 8 H 3.044776 1.092994 0.000000 9 C 2.720150 1.480696 2.127386 0.000000 10 H 2.507512 2.210692 3.052455 1.081287 0.000000 11 C 4.176413 2.571182 2.761682 1.477819 2.217894 12 H 4.572652 3.028589 3.323705 2.129000 2.735228 13 H 4.665563 2.739418 2.481877 2.131400 3.076138 14 H 4.794561 3.461623 3.670613 2.132947 2.480747 15 O 2.046990 2.353320 2.601947 3.686804 4.014834 16 O 2.460637 3.613684 3.973623 4.775276 4.850230 17 H 2.584840 3.886892 4.385019 5.033666 5.053583 18 O 2.653659 1.435335 2.042044 2.339621 2.955137 19 O 3.557687 2.337478 2.352140 3.552067 4.290511 20 H 3.275918 2.633618 2.772970 3.987039 4.574730 11 12 13 14 15 11 C 0.000000 12 H 1.094563 0.000000 13 H 1.089205 1.751936 0.000000 14 H 1.087791 1.757523 1.771092 0.000000 15 O 4.917597 5.339244 4.973761 5.750269 0.000000 16 O 6.127990 6.559211 6.285136 6.872895 1.417511 17 H 6.378698 6.663621 6.620074 7.165920 1.864867 18 O 3.079684 3.018755 3.310270 4.094639 2.750884 19 O 4.108800 4.037693 4.004709 5.182157 2.751062 20 H 4.793452 4.799844 4.763413 5.831347 2.183809 16 17 18 19 20 16 O 0.000000 17 H 0.959229 0.000000 18 O 3.958432 3.903835 0.000000 19 O 3.989359 3.922445 1.421980 0.000000 20 H 3.237950 3.081116 1.875988 0.963893 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 0.141673 -2.678915 0.005818 2 6 0 0.872636 -1.984931 0.413929 3 1 0 0.735029 -1.928245 1.491963 4 1 0 1.866952 -2.368572 0.206750 5 6 0 0.702228 -0.616802 -0.206262 6 1 0 0.789753 -0.664922 -1.294369 7 6 0 -0.642170 0.019873 0.133126 8 1 0 -0.730529 0.149669 1.214783 9 6 0 -1.772887 -0.780600 -0.389543 10 1 0 -1.612879 -1.382240 -1.273630 11 6 0 -3.152898 -0.531537 0.076814 12 1 0 -3.597983 0.313472 -0.457908 13 1 0 -3.174048 -0.277761 1.135831 14 1 0 -3.793791 -1.394230 -0.091435 15 8 0 1.690890 0.294166 0.273518 16 8 0 2.947512 -0.068161 -0.273250 17 1 0 3.039893 0.568858 -0.984441 18 8 0 -0.753468 1.324219 -0.455502 19 8 0 -0.190986 2.295717 0.417328 20 1 0 0.742903 2.259332 0.181496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2432156 1.1244582 0.8032076 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 502.2191674421 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 = 502.2079802365 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001589 0.000188 0.003179 Ang= -0.41 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) = -497.834999378 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0056 = 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 -0.000572426 -0.001248000 -0.000205307 2 6 0.000081570 -0.000725336 -0.000248868 3 1 -0.000078679 -0.000107957 0.001385442 4 1 0.001357821 -0.000552156 -0.000119358 5 6 0.000997329 0.000843938 0.000693524 6 1 0.000014528 -0.000333252 -0.001665659 7 6 0.001809983 0.000775864 0.000405090 8 1 0.000153793 0.000102877 0.001322578 9 6 -0.000441479 -0.000052541 -0.000369410 10 1 0.000167465 -0.000872955 -0.000863906 11 6 -0.000165152 -0.000176712 -0.000184818 12 1 -0.000871929 0.001195347 -0.000541614 13 1 -0.000251377 0.000321213 0.001370068 14 1 -0.001014283 -0.000980712 -0.000188967 15 8 -0.001485157 0.002595946 0.000634722 16 8 0.002118778 -0.003937049 0.001673510 17 1 0.000797565 0.002069749 -0.003006460 18 8 -0.001466356 0.000846015 -0.001875966 19 8 -0.001947502 0.002315136 0.000075416 20 1 0.000795507 -0.002079416 0.001709983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937049 RMS 0.001261992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936714 RMS 0.001317321 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= 5.31D-04 DEPred=-7.12D-04 R=-7.46D-01 Trust test=-7.46D-01 RLast= 3.07D-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 -0.68278. Iteration 1 RMS(Cart)= 0.04439113 RMS(Int)= 0.00365927 Iteration 2 RMS(Cart)= 0.00368266 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05492 0.00126 0.00288 0.00000 0.00288 2.05780 R2 2.05651 0.00138 0.00253 0.00000 0.00253 2.05904 R3 2.05170 0.00146 0.00258 0.00000 0.00258 2.05428 R4 2.85683 0.00281 0.00209 0.00000 0.00209 2.85893 R5 2.06487 0.00167 0.00156 0.00000 0.00156 2.06642 R6 2.88327 0.00362 0.00265 0.00000 0.00265 2.88592 R7 2.69742 0.00121 0.00647 0.00000 0.00647 2.70389 R8 2.06546 0.00131 0.00121 0.00000 0.00121 2.06667 R9 2.79811 0.00253 0.00075 0.00000 0.00075 2.79886 R10 2.71239 0.00123 0.00692 0.00000 0.00692 2.71931 R11 2.04334 0.00122 0.00235 0.00000 0.00235 2.04569 R12 2.79267 0.00236 0.00335 0.00000 0.00335 2.79603 R13 2.06842 0.00154 0.00265 0.00000 0.00265 2.07107 R14 2.05830 0.00141 0.00263 0.00000 0.00263 2.06093 R15 2.05563 0.00140 0.00288 0.00000 0.00288 2.05851 R16 2.67871 0.00357 0.01589 0.00000 0.01589 2.69459 R17 1.81268 0.00368 0.00560 0.00000 0.00560 1.81828 R18 2.68715 0.00081 0.01366 0.00000 0.01366 2.70081 R19 1.82149 0.00043 0.00497 0.00000 0.00497 1.82647 A1 1.89655 -0.00036 0.00041 0.00000 0.00041 1.89696 A2 1.89493 -0.00035 0.00031 0.00000 0.00031 1.89525 A3 1.92604 0.00081 0.00040 0.00000 0.00040 1.92644 A4 1.89995 -0.00020 -0.00023 0.00000 -0.00023 1.89972 A5 1.92303 0.00013 0.00148 0.00000 0.00148 1.92451 A6 1.92275 -0.00005 -0.00236 0.00000 -0.00236 1.92038 A7 1.93868 0.00012 0.00084 0.00000 0.00085 1.93953 A8 1.96677 -0.00026 0.00032 0.00000 0.00032 1.96709 A9 1.94077 -0.00074 -0.00142 0.00000 -0.00142 1.93935 A10 1.88648 -0.00021 0.00317 0.00000 0.00317 1.88964 A11 1.88319 -0.00051 -0.00004 0.00000 -0.00004 1.88315 A12 1.84338 0.00165 -0.00296 0.00000 -0.00296 1.84042 A13 1.91869 0.00019 0.00406 0.00000 0.00406 1.92275 A14 1.94847 -0.00032 -0.00085 0.00000 -0.00085 1.94763 A15 1.93511 0.00133 -0.00289 0.00000 -0.00289 1.93222 A16 1.93028 0.00012 0.00375 0.00000 0.00375 1.93403 A17 1.86676 -0.00054 -0.00008 0.00000 -0.00009 1.86667 A18 1.86220 -0.00079 -0.00424 0.00000 -0.00423 1.85797 A19 2.06736 -0.00008 -0.00024 0.00000 -0.00024 2.06712 A20 2.10667 0.00030 0.00142 0.00000 0.00142 2.10809 A21 2.08286 -0.00022 -0.00118 0.00000 -0.00118 2.08169 A22 1.93442 0.00036 0.00096 0.00000 0.00096 1.93538 A23 1.94360 0.00017 0.00120 0.00000 0.00120 1.94479 A24 1.94734 0.00022 -0.00178 0.00000 -0.00178 1.94556 A25 1.86212 -0.00029 0.00028 0.00000 0.00029 1.86240 A26 1.87247 -0.00028 -0.00010 0.00000 -0.00010 1.87237 A27 1.90046 -0.00022 -0.00054 0.00000 -0.00054 1.89992 A28 1.89783 -0.00256 -0.01385 0.00000 -0.01385 1.88398 A29 1.77380 0.00110 -0.01450 0.00000 -0.01450 1.75930 A30 1.91607 -0.00309 -0.01526 0.00000 -0.01526 1.90081 A31 1.77959 -0.00031 -0.01741 0.00000 -0.01741 1.76218 D1 -0.99944 -0.00017 0.00058 0.00000 0.00058 -0.99886 D2 1.12027 -0.00054 0.00553 0.00000 0.00553 1.12579 D3 -3.09703 0.00089 0.00101 0.00000 0.00101 -3.09602 D4 -3.09386 -0.00032 -0.00114 0.00000 -0.00114 -3.09500 D5 -0.97415 -0.00069 0.00381 0.00000 0.00381 -0.97034 D6 1.09174 0.00074 -0.00070 0.00000 -0.00070 1.09103 D7 1.09279 -0.00012 -0.00029 0.00000 -0.00029 1.09250 D8 -3.07069 -0.00049 0.00466 0.00000 0.00466 -3.06603 D9 -1.00480 0.00094 0.00015 0.00000 0.00015 -1.00465 D10 1.06413 -0.00045 -0.02059 0.00000 -0.02059 1.04354 D11 -1.08479 -0.00051 -0.02771 0.00000 -0.02771 -1.11249 D12 3.12458 -0.00019 -0.01994 0.00000 -0.01994 3.10464 D13 -3.06996 -0.00062 -0.01703 0.00000 -0.01703 -3.08699 D14 1.06431 -0.00068 -0.02415 0.00000 -0.02415 1.04016 D15 -1.00951 -0.00035 -0.01638 0.00000 -0.01638 -1.02589 D16 -1.05798 -0.00049 -0.01707 0.00000 -0.01708 -1.07506 D17 3.07629 -0.00055 -0.02419 0.00000 -0.02419 3.05210 D18 1.00247 -0.00022 -0.01643 0.00000 -0.01643 0.98605 D19 1.23713 -0.00116 -0.01204 0.00000 -0.01204 1.22509 D20 -0.89300 -0.00051 -0.01218 0.00000 -0.01218 -0.90518 D21 -2.90723 -0.00085 -0.01434 0.00000 -0.01434 -2.92157 D22 -0.49252 -0.00019 -0.00307 0.00000 -0.00307 -0.49559 D23 2.89501 -0.00018 -0.00290 0.00000 -0.00290 2.89211 D24 -2.63483 -0.00029 -0.01039 0.00000 -0.01039 -2.64522 D25 0.75270 -0.00028 -0.01022 0.00000 -0.01022 0.74248 D26 1.62417 0.00074 -0.00982 0.00000 -0.00982 1.61435 D27 -1.27149 0.00075 -0.00965 0.00000 -0.00965 -1.28114 D28 -1.51673 -0.00228 -0.01247 0.00000 -0.01248 -1.52921 D29 0.57504 -0.00163 -0.00926 0.00000 -0.00926 0.56578 D30 2.64128 -0.00217 -0.00710 0.00000 -0.00710 2.63418 D31 1.42596 -0.00007 0.00519 0.00000 0.00519 1.43115 D32 -0.64413 -0.00005 0.00343 0.00000 0.00343 -0.64071 D33 -2.77167 -0.00004 0.00453 0.00000 0.00453 -2.76715 D34 -1.46755 -0.00008 0.00523 0.00000 0.00523 -1.46231 D35 2.74555 -0.00006 0.00347 0.00000 0.00347 2.74902 D36 0.61801 -0.00005 0.00457 0.00000 0.00457 0.62258 D37 1.76231 -0.00036 0.00743 0.00000 0.00743 1.76975 D38 1.48460 -0.00494 -0.19237 0.00000 -0.19237 1.29223 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.257231 0.001800 NO RMS Displacement 0.045338 0.001200 NO Predicted change in Energy=-4.929621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.176980 -2.680303 0.068453 2 6 0 0.898208 -1.963818 0.458675 3 1 0 0.761925 -1.883163 1.536701 4 1 0 1.899698 -2.336067 0.258213 5 6 0 0.706540 -0.613576 -0.196238 6 1 0 0.793777 -0.687079 -1.283776 7 6 0 -0.645354 0.015271 0.134167 8 1 0 -0.742360 0.154660 1.214537 9 6 0 -1.766989 -0.794556 -0.394754 10 1 0 -1.597120 -1.394772 -1.279491 11 6 0 -3.153698 -0.558608 0.064119 12 1 0 -3.606815 0.280195 -0.476469 13 1 0 -3.184564 -0.302091 1.123670 14 1 0 -3.783690 -1.430947 -0.105441 15 8 0 1.685272 0.324691 0.260965 16 8 0 2.948201 -0.060361 -0.277540 17 1 0 3.031480 0.563238 -1.005554 18 8 0 -0.762266 1.316538 -0.468949 19 8 0 -0.216619 2.291041 0.422819 20 1 0 0.729803 2.122511 0.322548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088942 0.000000 3 H 1.770125 1.089595 0.000000 4 H 1.766993 1.087077 1.770362 0.000000 5 C 2.149851 1.512879 2.148952 2.144092 0.000000 6 H 2.486344 2.162661 3.063775 2.513952 1.093505 7 C 2.818984 2.530747 2.748015 3.467199 1.527164 8 H 3.193072 2.784015 2.553308 3.754829 2.163280 9 C 2.747657 3.032950 3.363181 4.030783 2.488073 10 H 2.572348 3.093816 3.706015 3.934248 2.662809 11 C 3.949054 4.306766 4.388057 5.360396 3.869398 12 H 4.835141 5.119113 5.274358 6.140543 4.413885 13 H 4.250807 4.457868 4.271435 5.543988 4.120663 14 H 4.156686 4.745771 4.854250 5.766488 4.564920 15 O 3.367788 2.428134 2.711953 2.669386 1.430837 16 O 3.829291 2.892686 3.375482 2.562270 2.310346 17 H 4.452216 3.616743 4.195095 3.359168 2.728596 18 O 4.140740 3.791886 4.072330 4.577810 2.440718 19 O 4.999475 4.398630 4.429701 5.090778 3.110024 20 H 4.841199 4.092063 4.185764 4.609958 2.784933 6 7 8 9 10 6 H 0.000000 7 C 2.138915 0.000000 8 H 3.051198 1.093636 0.000000 9 C 2.712828 1.481095 2.130890 0.000000 10 H 2.493439 2.211901 3.058027 1.082531 0.000000 11 C 4.173235 2.574109 2.765279 1.479594 2.219773 12 H 4.577398 3.035344 3.328718 2.132306 2.736646 13 H 4.665963 2.743615 2.486210 2.134867 3.080441 14 H 4.784874 3.463829 3.675075 2.134427 2.482093 15 O 2.050528 2.354492 2.613734 3.687924 4.012936 16 O 2.459030 3.617852 3.986573 4.773447 4.841952 17 H 2.578375 3.888231 4.397455 5.024140 5.033169 18 O 2.664526 1.438998 2.045601 2.339165 2.950451 19 O 3.578067 2.333723 2.338235 3.548659 4.288223 20 H 3.237000 2.523293 2.614450 3.906120 4.511362 11 12 13 14 15 11 C 0.000000 12 H 1.095965 0.000000 13 H 1.090598 1.754365 0.000000 14 H 1.089318 1.759815 1.773128 0.000000 15 O 4.922865 5.343404 4.985220 5.755524 0.000000 16 O 6.131733 6.566870 6.295445 6.872152 1.425918 17 H 6.376455 6.665359 6.627337 7.157759 1.863667 18 O 3.085334 3.027461 3.320229 4.099977 2.739887 19 O 4.107992 4.042975 4.003026 5.182301 2.740422 20 H 4.726180 4.778997 4.673624 5.760369 2.036878 16 17 18 19 20 16 O 0.000000 17 H 0.962193 0.000000 18 O 3.962329 3.904859 0.000000 19 O 4.004457 3.946606 1.429208 0.000000 20 H 3.169594 3.081056 1.871452 0.966525 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 0.166431 -2.679778 0.052821 2 6 0 0.891954 -1.968049 0.443783 3 1 0 0.759441 -1.891415 1.522572 4 1 0 1.891200 -2.343708 0.238542 5 6 0 0.703987 -0.614218 -0.204763 6 1 0 0.787455 -0.683450 -1.292877 7 6 0 -0.644147 0.018974 0.132630 8 1 0 -0.737124 0.154163 1.213888 9 6 0 -1.770911 -0.783795 -0.396147 10 1 0 -1.606423 -1.380949 -1.283968 11 6 0 -3.155134 -0.543895 0.068152 12 1 0 -3.606371 0.299133 -0.467412 13 1 0 -3.181537 -0.291773 1.128879 14 1 0 -3.789388 -1.412806 -0.103105 15 8 0 1.688173 0.317905 0.253300 16 8 0 2.947726 -0.070229 -0.290870 17 1 0 3.031361 0.556111 -1.016486 18 8 0 -0.757404 1.323291 -0.464567 19 8 0 -0.204762 2.291641 0.429592 20 1 0 0.740607 2.119506 0.325583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2496525 1.1203482 0.8042291 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 502.0668376606 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 = 502.0556542261 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 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000483 0.000050 0.001108 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001109 -0.000134 -0.002068 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835729084 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000011453 -0.000410542 0.000092016 2 6 0.000279789 -0.000845795 -0.000263700 3 1 -0.000032132 -0.000062005 0.000443743 4 1 0.000375117 -0.000420122 0.000092475 5 6 0.000049485 0.001800393 0.002216691 6 1 -0.000020381 0.000019650 -0.000741132 7 6 -0.000738259 0.001085896 -0.002738246 8 1 0.000085546 -0.000066483 0.000654143 9 6 -0.000875273 -0.000867355 -0.000039740 10 1 0.000073375 -0.000411511 -0.000203066 11 6 -0.000183681 -0.000273055 -0.000153472 12 1 -0.000387761 0.000460718 -0.000115207 13 1 -0.000114677 0.000109585 0.000429632 14 1 -0.000491339 -0.000166464 -0.000041178 15 8 0.001875227 -0.002641232 -0.001644271 16 8 -0.001936395 0.002034557 0.001397143 17 1 0.001581379 -0.000080296 -0.001164445 18 8 0.000562535 0.000912408 0.003241554 19 8 -0.000707001 -0.000927644 -0.002819610 20 1 0.000615899 0.000749299 0.001356668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241554 RMS 0.001105370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003339532 RMS 0.000839526 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00438 0.00577 0.00861 0.00884 Eigenvalues --- 0.00890 0.00969 0.01079 0.02503 0.04122 Eigenvalues --- 0.04742 0.04943 0.05369 0.05699 0.05730 Eigenvalues --- 0.07163 0.07336 0.07502 0.08203 0.13487 Eigenvalues --- 0.15577 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16121 0.16583 0.17569 Eigenvalues --- 0.19579 0.19646 0.22058 0.23830 0.25591 Eigenvalues --- 0.28582 0.30133 0.33055 0.33337 0.33499 Eigenvalues --- 0.33845 0.33889 0.34012 0.34095 0.34165 Eigenvalues --- 0.34314 0.34643 0.35094 0.36721 0.37499 Eigenvalues --- 0.38340 0.39180 0.51822 0.52398 RFO step: Lambda=-6.02253015D-04 EMin= 2.44816942D-03 Quartic linear search produced a step of -0.01074. Iteration 1 RMS(Cart)= 0.04318481 RMS(Int)= 0.00086664 Iteration 2 RMS(Cart)= 0.00092882 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 0.00024 0.00001 -0.00161 -0.00160 2.05621 R2 2.05904 0.00044 0.00001 -0.00080 -0.00078 2.05825 R3 2.05428 0.00047 0.00001 -0.00076 -0.00075 2.05353 R4 2.85893 0.00179 0.00001 0.00387 0.00388 2.86280 R5 2.06642 0.00073 0.00001 0.00081 0.00082 2.06724 R6 2.88592 0.00207 0.00001 0.00465 0.00466 2.89059 R7 2.70389 0.00014 0.00003 -0.00487 -0.00483 2.69906 R8 2.06667 0.00063 0.00001 0.00077 0.00078 2.06745 R9 2.79886 0.00217 0.00000 0.00540 0.00541 2.80427 R10 2.71931 -0.00012 0.00003 -0.00589 -0.00586 2.71346 R11 2.04569 0.00041 0.00001 -0.00078 -0.00077 2.04492 R12 2.79603 0.00116 0.00002 0.00055 0.00057 2.79660 R13 2.07107 0.00057 0.00001 -0.00051 -0.00050 2.07058 R14 2.06093 0.00045 0.00001 -0.00086 -0.00085 2.06008 R15 2.05851 0.00042 0.00001 -0.00113 -0.00111 2.05740 R16 2.69459 -0.00093 0.00008 -0.01488 -0.01480 2.67979 R17 1.81828 0.00097 0.00003 -0.00272 -0.00269 1.81559 R18 2.70081 -0.00107 0.00007 -0.01373 -0.01367 2.68715 R19 1.82647 0.00033 0.00002 -0.00347 -0.00344 1.82303 A1 1.89696 -0.00021 0.00000 -0.00163 -0.00163 1.89533 A2 1.89525 -0.00035 0.00000 -0.00184 -0.00185 1.89339 A3 1.92644 0.00042 0.00000 0.00231 0.00231 1.92875 A4 1.89972 -0.00022 0.00000 -0.00140 -0.00140 1.89832 A5 1.92451 -0.00002 0.00001 -0.00153 -0.00152 1.92299 A6 1.92038 0.00037 -0.00001 0.00397 0.00396 1.92434 A7 1.93953 0.00004 0.00000 -0.00288 -0.00287 1.93665 A8 1.96709 0.00028 0.00000 0.00340 0.00337 1.97046 A9 1.93935 -0.00028 -0.00001 0.00223 0.00217 1.94153 A10 1.88964 -0.00037 0.00002 -0.00626 -0.00623 1.88341 A11 1.88315 -0.00025 0.00000 -0.00537 -0.00535 1.87780 A12 1.84042 0.00058 -0.00001 0.00887 0.00883 1.84925 A13 1.92275 -0.00013 0.00002 -0.00567 -0.00564 1.91711 A14 1.94763 0.00035 0.00000 0.00424 0.00420 1.95182 A15 1.93222 0.00001 -0.00001 0.00443 0.00437 1.93659 A16 1.93403 -0.00026 0.00002 -0.00595 -0.00592 1.92811 A17 1.86667 -0.00022 0.00000 -0.00431 -0.00429 1.86238 A18 1.85797 0.00024 -0.00002 0.00736 0.00730 1.86527 A19 2.06712 -0.00003 0.00000 0.00005 0.00005 2.06717 A20 2.10809 0.00014 0.00001 -0.00059 -0.00058 2.10751 A21 2.08169 -0.00011 -0.00001 0.00038 0.00037 2.08206 A22 1.93538 0.00020 0.00000 0.00030 0.00030 1.93569 A23 1.94479 0.00002 0.00001 -0.00093 -0.00092 1.94387 A24 1.94556 0.00036 -0.00001 0.00365 0.00364 1.94920 A25 1.86240 -0.00019 0.00000 -0.00170 -0.00169 1.86071 A26 1.87237 -0.00026 0.00000 -0.00121 -0.00121 1.87115 A27 1.89992 -0.00017 0.00000 -0.00037 -0.00037 1.89955 A28 1.88398 0.00334 -0.00007 0.02267 0.02260 1.90658 A29 1.75930 0.00311 -0.00007 0.02921 0.02914 1.78843 A30 1.90081 0.00293 -0.00008 0.02210 0.02203 1.92283 A31 1.76218 0.00284 -0.00009 0.02964 0.02955 1.79173 D1 -0.99886 -0.00010 0.00000 -0.00046 -0.00046 -0.99933 D2 1.12579 -0.00034 0.00003 -0.00827 -0.00824 1.11755 D3 -3.09602 0.00039 0.00001 0.00676 0.00677 -3.08925 D4 -3.09500 -0.00008 -0.00001 0.00107 0.00106 -3.09393 D5 -0.97034 -0.00033 0.00002 -0.00673 -0.00671 -0.97705 D6 1.09103 0.00040 0.00000 0.00830 0.00829 1.09933 D7 1.09250 -0.00003 0.00000 0.00124 0.00124 1.09374 D8 -3.06603 -0.00028 0.00002 -0.00656 -0.00654 -3.07256 D9 -1.00465 0.00045 0.00000 0.00847 0.00847 -0.99618 D10 1.04354 -0.00003 -0.00010 -0.03829 -0.03838 1.00516 D11 -1.11249 0.00015 -0.00014 -0.02957 -0.02969 -1.14218 D12 3.10464 -0.00039 -0.00010 -0.04442 -0.04452 3.06013 D13 -3.08699 -0.00006 -0.00008 -0.04418 -0.04426 -3.13125 D14 1.04016 0.00012 -0.00012 -0.03545 -0.03556 1.00460 D15 -1.02589 -0.00042 -0.00008 -0.05031 -0.05039 -1.07628 D16 -1.07506 -0.00023 -0.00009 -0.04885 -0.04895 -1.12401 D17 3.05210 -0.00005 -0.00012 -0.04012 -0.04025 3.01184 D18 0.98605 -0.00059 -0.00008 -0.05498 -0.05508 0.93096 D19 1.22509 -0.00042 -0.00006 -0.00816 -0.00823 1.21686 D20 -0.90518 -0.00012 -0.00006 -0.00245 -0.00251 -0.90769 D21 -2.92157 0.00013 -0.00007 0.00287 0.00281 -2.91876 D22 -0.49559 -0.00007 -0.00002 0.00790 0.00787 -0.48772 D23 2.89211 -0.00006 -0.00001 0.00859 0.00856 2.90067 D24 -2.64522 0.00003 -0.00005 0.01648 0.01642 -2.62880 D25 0.74248 0.00005 -0.00005 0.01717 0.01711 0.75959 D26 1.61435 0.00030 -0.00005 0.02048 0.02045 1.63480 D27 -1.28114 0.00031 -0.00005 0.02117 0.02114 -1.26000 D28 -1.52921 -0.00020 -0.00006 -0.03609 -0.03614 -1.56534 D29 0.56578 -0.00050 -0.00005 -0.04307 -0.04312 0.52266 D30 2.63418 -0.00079 -0.00004 -0.04840 -0.04845 2.58573 D31 1.43115 -0.00010 0.00003 -0.01054 -0.01052 1.42063 D32 -0.64071 -0.00001 0.00002 -0.00801 -0.00799 -0.64870 D33 -2.76715 -0.00006 0.00002 -0.00946 -0.00944 -2.77658 D34 -1.46231 -0.00010 0.00003 -0.00980 -0.00978 -1.47209 D35 2.74902 -0.00001 0.00002 -0.00727 -0.00725 2.74177 D36 0.62258 -0.00005 0.00002 -0.00872 -0.00869 0.61389 D37 1.76975 -0.00007 0.00004 -0.01975 -0.01972 1.75003 D38 1.29223 -0.00088 -0.00096 -0.03199 -0.03295 1.25928 Item Value Threshold Converged? Maximum Force 0.003340 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.219304 0.001800 NO RMS Displacement 0.043162 0.001200 NO Predicted change in Energy=-3.102996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.193276 -2.690374 0.122117 2 6 0 0.917476 -1.962563 0.482367 3 1 0 0.797699 -1.857477 1.559830 4 1 0 1.915860 -2.339132 0.276690 5 6 0 0.710424 -0.625605 -0.199311 6 1 0 0.780221 -0.725637 -1.286426 7 6 0 -0.643211 0.006580 0.129001 8 1 0 -0.742127 0.131169 1.211421 9 6 0 -1.771197 -0.795382 -0.406380 10 1 0 -1.601643 -1.398386 -1.288779 11 6 0 -3.158521 -0.544740 0.043733 12 1 0 -3.596636 0.303751 -0.493559 13 1 0 -3.192996 -0.293587 1.103996 14 1 0 -3.800966 -1.405414 -0.134700 15 8 0 1.696475 0.322691 0.211078 16 8 0 2.955880 -0.052357 -0.322028 17 1 0 3.040840 0.529045 -1.082178 18 8 0 -0.751981 1.316534 -0.448923 19 8 0 -0.264809 2.295485 0.460106 20 1 0 0.688343 2.148203 0.438598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088097 0.000000 3 H 1.768068 1.089181 0.000000 4 H 1.764812 1.086682 1.768820 0.000000 5 C 2.152680 1.514929 2.149349 2.148448 0.000000 6 H 2.487708 2.162742 3.063093 2.517216 1.093936 7 C 2.823707 2.537348 2.756483 3.474625 1.529632 8 H 3.165860 2.769389 2.539127 3.747133 2.161660 9 C 2.780190 3.062865 3.404886 4.055137 2.496025 10 H 2.623279 3.130689 3.752622 3.963398 2.670165 11 C 3.980507 4.337784 4.435482 5.387342 3.877414 12 H 4.869013 5.144494 5.310131 6.161634 4.416000 13 H 4.263276 4.479719 4.310358 5.564989 4.128624 14 H 4.203694 4.791125 4.921738 5.807165 4.578746 15 O 3.368395 2.429573 2.716627 2.671654 1.428280 16 O 3.845567 2.907066 3.384907 2.582527 2.320721 17 H 4.463587 3.628304 4.208013 3.367275 2.746545 18 O 4.156310 3.795637 4.063365 4.583425 2.443939 19 O 5.018254 4.419193 4.425540 5.125293 3.149393 20 H 4.874123 4.117379 4.161080 4.655017 2.846300 6 7 8 9 10 6 H 0.000000 7 C 2.136758 0.000000 8 H 3.048098 1.094047 0.000000 9 C 2.699829 1.483957 2.129498 0.000000 10 H 2.475050 2.214186 3.054391 1.082123 0.000000 11 C 4.161218 2.576434 2.767546 1.479896 2.219948 12 H 4.565650 3.032922 3.329409 2.132587 2.740373 13 H 4.656956 2.746292 2.489723 2.134139 3.078694 14 H 4.772404 3.469104 3.678264 2.136799 2.483741 15 O 2.044757 2.362370 2.642754 3.695415 4.011142 16 O 2.473229 3.627721 4.007544 4.785860 4.849476 17 H 2.593519 3.913075 4.441817 5.036517 5.030936 18 O 2.686915 1.435899 2.040080 2.345378 2.966155 19 O 3.642752 2.343481 2.340207 3.545908 4.300047 20 H 3.353073 2.540754 2.590738 3.927851 4.561376 11 12 13 14 15 11 C 0.000000 12 H 1.095703 0.000000 13 H 1.090149 1.752689 0.000000 14 H 1.088730 1.758345 1.772048 0.000000 15 O 4.934717 5.339841 5.008397 5.773021 0.000000 16 O 6.145090 6.564428 6.316678 6.893535 1.418085 17 H 6.391617 6.667333 6.657086 7.172876 1.876808 18 O 3.081962 3.019898 3.310982 4.099274 2.723649 19 O 4.076005 3.997193 3.961334 5.153140 2.792949 20 H 4.712348 4.757306 4.633561 5.754195 2.097758 16 17 18 19 20 16 O 0.000000 17 H 0.960768 0.000000 18 O 3.954517 3.925129 0.000000 19 O 4.061642 4.052933 1.421976 0.000000 20 H 3.250037 3.235533 1.885179 0.964704 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 0.215156 -2.687345 0.134034 2 6 0 0.932926 -1.952574 0.493023 3 1 0 0.809965 -1.844239 1.569805 4 1 0 1.934635 -2.322220 0.290987 5 6 0 0.717076 -0.619907 -0.194305 6 1 0 0.790040 -0.723611 -1.280868 7 6 0 -0.642113 0.003079 0.128597 8 1 0 -0.744375 0.131097 1.210306 9 6 0 -1.762699 -0.809635 -0.406110 10 1 0 -1.586555 -1.414729 -1.285784 11 6 0 -3.152904 -0.567966 0.040003 12 1 0 -3.596362 0.275029 -0.501541 13 1 0 -3.191654 -0.312977 1.099202 14 1 0 -3.788298 -1.434258 -0.136475 15 8 0 1.694879 0.337556 0.214533 16 8 0 2.958311 -0.029825 -0.314367 17 1 0 3.040462 0.549265 -1.076588 18 8 0 -0.759705 1.309904 -0.454659 19 8 0 -0.282102 2.296103 0.451609 20 1 0 0.672202 2.156100 0.432749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2378681 1.1111245 0.8004858 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 501.1654523505 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 = 501.1543085012 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001937 0.000735 -0.007037 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835677556 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000655824 -0.000610767 -0.000278126 2 6 -0.000490736 0.000310068 -0.000073024 3 1 -0.000007157 -0.000001007 0.000825709 4 1 0.000708203 -0.000057058 -0.000247470 5 6 0.001591829 -0.000439302 -0.002017620 6 1 0.000055769 -0.000448098 -0.000901480 7 6 0.000468154 0.000740922 0.001678084 8 1 -0.000094686 -0.000114887 0.000892808 9 6 0.000707786 -0.000024573 -0.000027300 10 1 0.000228839 -0.000636613 -0.000375629 11 6 0.000176568 0.000230797 -0.000037223 12 1 -0.000304283 0.000637436 -0.000258244 13 1 -0.000152527 0.000161981 0.000803924 14 1 -0.000339852 -0.000622345 -0.000177338 15 8 -0.001566203 0.003113901 0.001752836 16 8 0.000820387 -0.003761015 0.002176557 17 1 -0.001341735 0.002188655 -0.001872176 18 8 0.000082988 0.000407744 -0.002472082 19 8 -0.002094227 0.000363323 0.002408476 20 1 0.002206706 -0.001439161 -0.001800683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761015 RMS 0.001220177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004093561 RMS 0.001016890 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= 5.15D-05 DEPred=-3.10D-04 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.74D-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 -0.54355. Iteration 1 RMS(Cart)= 0.02341298 RMS(Int)= 0.00025428 Iteration 2 RMS(Cart)= 0.00027643 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05621 0.00094 0.00087 0.00000 0.00087 2.05707 R2 2.05825 0.00082 0.00043 0.00000 0.00043 2.05868 R3 2.05353 0.00072 0.00041 0.00000 0.00041 2.05394 R4 2.86280 0.00036 -0.00211 0.00000 -0.00211 2.86070 R5 2.06724 0.00094 -0.00044 0.00000 -0.00044 2.06680 R6 2.89059 -0.00077 -0.00253 0.00000 -0.00253 2.88805 R7 2.69906 0.00017 0.00263 0.00000 0.00263 2.70168 R8 2.06745 0.00088 -0.00042 0.00000 -0.00042 2.06703 R9 2.80427 -0.00008 -0.00294 0.00000 -0.00294 2.80133 R10 2.71346 0.00013 0.00318 0.00000 0.00318 2.71664 R11 2.04492 0.00070 0.00042 0.00000 0.00042 2.04534 R12 2.79660 0.00075 -0.00031 0.00000 -0.00031 2.79629 R13 2.07058 0.00074 0.00027 0.00000 0.00027 2.07085 R14 2.06008 0.00082 0.00046 0.00000 0.00046 2.06054 R15 2.05740 0.00072 0.00060 0.00000 0.00060 2.05801 R16 2.67979 -0.00016 0.00805 0.00000 0.00805 2.68784 R17 1.81559 0.00269 0.00146 0.00000 0.00146 1.81705 R18 2.68715 -0.00031 0.00743 0.00000 0.00743 2.69457 R19 1.82303 0.00244 0.00187 0.00000 0.00187 1.82490 A1 1.89533 -0.00005 0.00089 0.00000 0.00089 1.89621 A2 1.89339 0.00014 0.00101 0.00000 0.00101 1.89440 A3 1.92875 0.00004 -0.00126 0.00000 -0.00126 1.92750 A4 1.89832 0.00005 0.00076 0.00000 0.00076 1.89908 A5 1.92299 0.00019 0.00083 0.00000 0.00083 1.92381 A6 1.92434 -0.00037 -0.00215 0.00000 -0.00215 1.92219 A7 1.93665 -0.00062 0.00156 0.00000 0.00156 1.93821 A8 1.97046 0.00054 -0.00183 0.00000 -0.00182 1.96864 A9 1.94153 0.00090 -0.00118 0.00000 -0.00117 1.94036 A10 1.88341 0.00055 0.00339 0.00000 0.00338 1.88680 A11 1.87780 0.00067 0.00291 0.00000 0.00290 1.88070 A12 1.84925 -0.00207 -0.00480 0.00000 -0.00479 1.84446 A13 1.91711 -0.00020 0.00307 0.00000 0.00306 1.92017 A14 1.95182 0.00079 -0.00228 0.00000 -0.00227 1.94955 A15 1.93659 -0.00139 -0.00238 0.00000 -0.00236 1.93423 A16 1.92811 -0.00020 0.00322 0.00000 0.00321 1.93133 A17 1.86238 0.00057 0.00233 0.00000 0.00233 1.86471 A18 1.86527 0.00042 -0.00397 0.00000 -0.00396 1.86131 A19 2.06717 0.00008 -0.00003 0.00000 -0.00003 2.06714 A20 2.10751 -0.00028 0.00032 0.00000 0.00032 2.10782 A21 2.08206 0.00020 -0.00020 0.00000 -0.00020 2.08186 A22 1.93569 0.00008 -0.00017 0.00000 -0.00017 1.93552 A23 1.94387 0.00019 0.00050 0.00000 0.00050 1.94437 A24 1.94920 -0.00021 -0.00198 0.00000 -0.00198 1.94722 A25 1.86071 -0.00011 0.00092 0.00000 0.00092 1.86163 A26 1.87115 0.00006 0.00066 0.00000 0.00066 1.87181 A27 1.89955 -0.00001 0.00020 0.00000 0.00020 1.89975 A28 1.90658 -0.00311 -0.01229 0.00000 -0.01229 1.89430 A29 1.78843 -0.00306 -0.01584 0.00000 -0.01584 1.77260 A30 1.92283 -0.00409 -0.01197 0.00000 -0.01197 1.91086 A31 1.79173 -0.00359 -0.01606 0.00000 -0.01606 1.77567 D1 -0.99933 0.00015 0.00025 0.00000 0.00025 -0.99908 D2 1.11755 0.00079 0.00448 0.00000 0.00448 1.12203 D3 -3.08925 -0.00088 -0.00368 0.00000 -0.00368 -3.09293 D4 -3.09393 0.00006 -0.00058 0.00000 -0.00058 -3.09451 D5 -0.97705 0.00070 0.00365 0.00000 0.00365 -0.97340 D6 1.09933 -0.00096 -0.00451 0.00000 -0.00451 1.09482 D7 1.09374 0.00011 -0.00068 0.00000 -0.00068 1.09307 D8 -3.07256 0.00075 0.00355 0.00000 0.00355 -3.06901 D9 -0.99618 -0.00091 -0.00461 0.00000 -0.00461 -1.00079 D10 1.00516 0.00037 0.02086 0.00000 0.02086 1.02602 D11 -1.14218 0.00022 0.01614 0.00000 0.01613 -1.12605 D12 3.06013 0.00010 0.02420 0.00000 0.02420 3.08432 D13 -3.13125 0.00033 0.02406 0.00000 0.02405 -3.10719 D14 1.00460 0.00018 0.01933 0.00000 0.01933 1.02393 D15 -1.07628 0.00006 0.02739 0.00000 0.02739 -1.04889 D16 -1.12401 0.00033 0.02661 0.00000 0.02661 -1.09740 D17 3.01184 0.00019 0.02188 0.00000 0.02188 3.03373 D18 0.93096 0.00006 0.02994 0.00000 0.02995 0.96091 D19 1.21686 0.00019 0.00447 0.00000 0.00448 1.22134 D20 -0.90769 -0.00004 0.00136 0.00000 0.00137 -0.90632 D21 -2.91876 0.00004 -0.00153 0.00000 -0.00153 -2.92029 D22 -0.48772 0.00050 -0.00428 0.00000 -0.00428 -0.49200 D23 2.90067 0.00046 -0.00465 0.00000 -0.00465 2.89602 D24 -2.62880 0.00034 -0.00892 0.00000 -0.00892 -2.63772 D25 0.75959 0.00031 -0.00930 0.00000 -0.00930 0.75029 D26 1.63480 -0.00046 -0.01111 0.00000 -0.01112 1.62368 D27 -1.26000 -0.00050 -0.01149 0.00000 -0.01149 -1.27149 D28 -1.56534 0.00155 0.01964 0.00000 0.01964 -1.54571 D29 0.52266 0.00088 0.02344 0.00000 0.02344 0.54610 D30 2.58573 0.00114 0.02634 0.00000 0.02634 2.61207 D31 1.42063 -0.00003 0.00572 0.00000 0.00572 1.42634 D32 -0.64870 -0.00007 0.00434 0.00000 0.00434 -0.64436 D33 -2.77658 -0.00003 0.00513 0.00000 0.00513 -2.77145 D34 -1.47209 -0.00005 0.00531 0.00000 0.00531 -1.46678 D35 2.74177 -0.00009 0.00394 0.00000 0.00394 2.74571 D36 0.61389 -0.00005 0.00473 0.00000 0.00472 0.61861 D37 1.75003 -0.00031 0.01072 0.00000 0.01072 1.76075 D38 1.25928 0.00106 0.01791 0.00000 0.01791 1.27719 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.119045 0.001800 NO RMS Displacement 0.023450 0.001200 NO Predicted change in Energy=-1.312238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.184339 -2.685135 0.092987 2 6 0 0.906964 -1.963355 0.469552 3 1 0 0.778223 -1.871537 1.547421 4 1 0 1.907055 -2.337532 0.266689 5 6 0 0.708269 -0.619116 -0.197664 6 1 0 0.787538 -0.704739 -1.285124 7 6 0 -0.644425 0.011251 0.131770 8 1 0 -0.742288 0.143917 1.213099 9 6 0 -1.768971 -0.795005 -0.400078 10 1 0 -1.599237 -1.396517 -1.283732 11 6 0 -3.155987 -0.552336 0.054787 12 1 0 -3.602265 0.290907 -0.484337 13 1 0 -3.188486 -0.298242 1.114664 14 1 0 -3.791702 -1.419379 -0.118794 15 8 0 1.690426 0.323943 0.238185 16 8 0 2.951791 -0.056580 -0.297745 17 1 0 3.035766 0.547903 -1.040787 18 8 0 -0.757616 1.316537 -0.459891 19 8 0 -0.238681 2.293278 0.440050 20 1 0 0.711695 2.134540 0.375603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088556 0.000000 3 H 1.769186 1.089406 0.000000 4 H 1.765999 1.086897 1.769658 0.000000 5 C 2.151143 1.513815 2.149133 2.146081 0.000000 6 H 2.486968 2.162698 3.063464 2.515443 1.093702 7 C 2.821144 2.533767 2.751888 3.470597 1.528291 8 H 3.180696 2.777318 2.546720 3.751307 2.162542 9 C 2.762448 3.046625 3.382287 4.041922 2.491711 10 H 2.595580 3.110684 3.727384 3.947582 2.666174 11 C 3.963341 4.320946 4.409791 5.372730 3.873070 12 H 4.850619 5.130765 5.290830 6.150231 4.414865 13 H 4.256410 4.467827 4.289209 5.553584 4.124301 14 H 4.178025 4.766500 4.885175 5.785105 4.571256 15 O 3.368075 2.428801 2.714101 2.670429 1.429670 16 O 3.836765 2.899285 3.379808 2.571537 2.315135 17 H 4.457423 3.622063 4.201073 3.362918 2.736792 18 O 4.148052 3.793730 4.068405 4.580460 2.442199 19 O 5.008392 4.408208 4.427872 5.106725 3.128168 20 H 4.856670 4.103621 4.174475 4.630355 2.812698 6 7 8 9 10 6 H 0.000000 7 C 2.137931 0.000000 8 H 3.049869 1.093824 0.000000 9 C 2.706879 1.482401 2.130256 0.000000 10 H 2.485007 2.212944 3.056381 1.082345 0.000000 11 C 4.167731 2.575170 2.766296 1.479732 2.219853 12 H 4.571974 3.034240 3.329018 2.132434 2.738349 13 H 4.661865 2.744833 2.487785 2.134534 3.079646 14 H 4.779171 3.466243 3.676515 2.135511 2.482842 15 O 2.047892 2.358099 2.626969 3.691456 4.012244 16 O 2.465566 3.622410 3.996132 4.779261 4.845561 17 H 2.585216 3.899576 4.417794 5.029851 5.032201 18 O 2.674709 1.437583 2.043078 2.342013 2.957652 19 O 3.607971 2.338228 2.339012 3.547548 4.293847 20 H 3.290177 2.531180 2.603468 3.916327 4.534552 11 12 13 14 15 11 C 0.000000 12 H 1.095846 0.000000 13 H 1.090393 1.753600 0.000000 14 H 1.089050 1.759145 1.772635 0.000000 15 O 4.928410 5.341883 4.995909 5.763709 0.000000 16 O 6.137997 6.565913 6.305259 6.882147 1.422343 17 H 6.383465 6.666269 6.641027 7.164817 1.869724 18 O 3.083791 3.023995 3.316001 4.099667 2.732300 19 O 4.093485 4.022149 3.984022 5.169148 2.764143 20 H 4.720295 4.769563 4.655754 5.758069 2.062780 16 17 18 19 20 16 O 0.000000 17 H 0.961542 0.000000 18 O 3.958717 3.913820 0.000000 19 O 4.030544 3.995149 1.425907 0.000000 20 H 3.205064 3.150379 1.877779 0.965694 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 0.188512 -2.683739 0.089942 2 6 0 0.910602 -1.961329 0.466323 3 1 0 0.782578 -1.870202 1.544336 4 1 0 1.910964 -2.334266 0.262510 5 6 0 0.709873 -0.616979 -0.200060 6 1 0 0.788411 -0.701961 -1.287623 7 6 0 -0.643286 0.011684 0.130722 8 1 0 -0.740477 0.143691 1.212192 9 6 0 -1.767319 -0.795582 -0.400679 10 1 0 -1.597575 -1.396453 -1.284767 11 6 0 -3.154264 -0.554719 0.055364 12 1 0 -3.601910 0.288289 -0.482994 13 1 0 -3.186244 -0.301199 1.115393 14 1 0 -3.789125 -1.422397 -0.118173 15 8 0 1.691289 0.326975 0.235519 16 8 0 2.952677 -0.051842 -0.301562 17 1 0 3.035399 0.553112 -1.044362 18 8 0 -0.758411 1.317139 -0.460191 19 8 0 -0.239901 2.294014 0.439850 20 1 0 0.710605 2.136389 0.374599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2441650 1.1161727 0.8024782 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 501.6513332736 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 = 501.6401685058 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 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000887 0.000328 -0.003190 Ang= 0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001050 -0.000408 0.003847 Ang= -0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835865567 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000304951 -0.000497501 -0.000082883 2 6 -0.000072639 -0.000314669 -0.000171167 3 1 -0.000021856 -0.000036155 0.000618165 4 1 0.000527757 -0.000253154 -0.000059258 5 6 0.000750321 0.000807125 0.000276049 6 1 0.000016186 -0.000186069 -0.000815612 7 6 -0.000155408 0.000937489 -0.000723069 8 1 0.000004828 -0.000084102 0.000761684 9 6 -0.000142915 -0.000481911 -0.000037036 10 1 0.000144842 -0.000516076 -0.000282487 11 6 -0.000020669 -0.000042119 -0.000100713 12 1 -0.000349944 0.000541308 -0.000180913 13 1 -0.000131336 0.000133994 0.000600096 14 1 -0.000420011 -0.000373986 -0.000103102 15 8 0.000311846 -0.000021635 -0.000063608 16 8 -0.000752264 -0.000596475 0.001700415 17 1 0.000245191 0.000968767 -0.001454468 18 8 0.000321737 0.000693049 0.000655458 19 8 -0.001253866 -0.000391798 -0.000391644 20 1 0.001303151 -0.000286082 -0.000145906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700415 RMS 0.000558892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753597 RMS 0.000448578 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 --- 0.00256 0.00438 0.00569 0.00840 0.00875 Eigenvalues --- 0.00885 0.00970 0.01098 0.03107 0.04223 Eigenvalues --- 0.04788 0.05287 0.05320 0.05695 0.05719 Eigenvalues --- 0.07155 0.07335 0.07525 0.08338 0.15362 Eigenvalues --- 0.15593 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16265 0.17159 0.18413 Eigenvalues --- 0.19620 0.20712 0.22078 0.24562 0.26215 Eigenvalues --- 0.28741 0.30064 0.32965 0.33337 0.33445 Eigenvalues --- 0.33846 0.33930 0.34021 0.34092 0.34164 Eigenvalues --- 0.34324 0.34656 0.35106 0.37510 0.37647 Eigenvalues --- 0.38687 0.40342 0.51917 0.52890 RFO step: Lambda=-1.07060444D-04 EMin= 2.56060438D-03 Quartic linear search produced a step of 0.00379. Iteration 1 RMS(Cart)= 0.01657937 RMS(Int)= 0.00020795 Iteration 2 RMS(Cart)= 0.00022812 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 0.00056 0.00000 0.00142 0.00142 2.05849 R2 2.05868 0.00061 0.00000 0.00169 0.00169 2.06037 R3 2.05394 0.00058 0.00000 0.00160 0.00159 2.05553 R4 2.86070 0.00113 0.00001 0.00427 0.00428 2.86497 R5 2.06680 0.00083 0.00000 0.00255 0.00255 2.06935 R6 2.88805 0.00068 0.00001 0.00302 0.00302 2.89107 R7 2.70168 0.00015 -0.00001 -0.00027 -0.00028 2.70141 R8 2.06703 0.00074 0.00000 0.00228 0.00229 2.06931 R9 2.80133 0.00114 0.00001 0.00410 0.00411 2.80544 R10 2.71664 -0.00006 -0.00001 -0.00100 -0.00101 2.71562 R11 2.04534 0.00054 0.00000 0.00144 0.00144 2.04677 R12 2.79629 0.00097 0.00000 0.00297 0.00297 2.79926 R13 2.07085 0.00065 0.00000 0.00187 0.00187 2.07272 R14 2.06054 0.00062 0.00000 0.00170 0.00170 2.06224 R15 2.05801 0.00056 0.00000 0.00149 0.00149 2.05949 R16 2.68784 -0.00064 -0.00003 -0.00364 -0.00367 2.68417 R17 1.81705 0.00175 0.00000 0.00299 0.00298 1.82003 R18 2.69457 -0.00079 -0.00002 -0.00404 -0.00407 2.69051 R19 1.82490 0.00134 -0.00001 0.00207 0.00207 1.82697 A1 1.89621 -0.00014 0.00000 -0.00084 -0.00084 1.89537 A2 1.89440 -0.00013 0.00000 -0.00089 -0.00089 1.89351 A3 1.92750 0.00024 0.00000 0.00201 0.00201 1.92951 A4 1.89908 -0.00010 0.00000 -0.00115 -0.00115 1.89793 A5 1.92381 0.00007 0.00000 0.00019 0.00019 1.92400 A6 1.92219 0.00003 0.00001 0.00059 0.00060 1.92279 A7 1.93821 -0.00028 0.00000 -0.00097 -0.00098 1.93724 A8 1.96864 0.00045 0.00001 0.00217 0.00217 1.97081 A9 1.94036 0.00030 0.00000 0.00169 0.00170 1.94206 A10 1.88680 0.00005 -0.00001 -0.00024 -0.00026 1.88654 A11 1.88070 0.00018 -0.00001 0.00070 0.00069 1.88139 A12 1.84446 -0.00072 0.00002 -0.00352 -0.00351 1.84095 A13 1.92017 -0.00017 -0.00001 -0.00363 -0.00365 1.91653 A14 1.94955 0.00061 0.00001 0.00451 0.00451 1.95407 A15 1.93423 -0.00074 0.00001 -0.00303 -0.00304 1.93118 A16 1.93133 -0.00025 -0.00001 -0.00133 -0.00134 1.92999 A17 1.86471 0.00016 -0.00001 -0.00127 -0.00129 1.86342 A18 1.86131 0.00037 0.00001 0.00471 0.00472 1.86603 A19 2.06714 0.00002 0.00000 0.00016 0.00016 2.06730 A20 2.10782 -0.00005 0.00000 -0.00027 -0.00027 2.10756 A21 2.08186 0.00003 0.00000 0.00030 0.00030 2.08216 A22 1.93552 0.00015 0.00000 0.00093 0.00093 1.93645 A23 1.94437 0.00010 0.00000 0.00043 0.00043 1.94480 A24 1.94722 0.00010 0.00001 0.00116 0.00116 1.94838 A25 1.86163 -0.00015 0.00000 -0.00132 -0.00132 1.86031 A26 1.87181 -0.00011 0.00000 -0.00075 -0.00076 1.87106 A27 1.89975 -0.00010 0.00000 -0.00061 -0.00061 1.89914 A28 1.89430 0.00041 0.00004 0.00427 0.00431 1.89861 A29 1.77260 0.00029 0.00005 0.00556 0.00561 1.77821 A30 1.91086 -0.00043 0.00004 0.00074 0.00078 1.91164 A31 1.77567 -0.00016 0.00005 0.00260 0.00266 1.77833 D1 -0.99908 0.00002 0.00000 -0.00095 -0.00095 -1.00002 D2 1.12203 0.00020 -0.00001 -0.00044 -0.00045 1.12158 D3 -3.09293 -0.00022 0.00001 -0.00231 -0.00230 -3.09523 D4 -3.09451 -0.00001 0.00000 -0.00131 -0.00131 -3.09582 D5 -0.97340 0.00017 -0.00001 -0.00080 -0.00082 -0.97422 D6 1.09482 -0.00025 0.00001 -0.00268 -0.00266 1.09216 D7 1.09307 0.00004 0.00000 -0.00039 -0.00039 1.09268 D8 -3.06901 0.00022 -0.00001 0.00012 0.00011 -3.06890 D9 -1.00079 -0.00020 0.00001 -0.00175 -0.00174 -1.00252 D10 1.02602 0.00017 -0.00007 -0.00501 -0.00508 1.02093 D11 -1.12605 0.00018 -0.00005 -0.00384 -0.00390 -1.12994 D12 3.08432 -0.00019 -0.00008 -0.01070 -0.01077 3.07355 D13 -3.10719 0.00015 -0.00008 -0.00498 -0.00506 -3.11226 D14 1.02393 0.00016 -0.00006 -0.00381 -0.00388 1.02005 D15 -1.04889 -0.00021 -0.00009 -0.01067 -0.01075 -1.05964 D16 -1.09740 0.00003 -0.00008 -0.00602 -0.00611 -1.10351 D17 3.03373 0.00004 -0.00007 -0.00486 -0.00493 3.02880 D18 0.96091 -0.00034 -0.00010 -0.01172 -0.01180 0.94911 D19 1.22134 -0.00012 -0.00001 -0.00392 -0.00393 1.21740 D20 -0.90632 -0.00008 0.00000 -0.00422 -0.00423 -0.91055 D21 -2.92029 0.00013 0.00000 -0.00255 -0.00254 -2.92284 D22 -0.49200 0.00022 0.00001 0.01239 0.01240 -0.47960 D23 2.89602 0.00021 0.00001 0.01147 0.01147 2.90749 D24 -2.63772 0.00018 0.00003 0.01484 0.01487 -2.62286 D25 0.75029 0.00017 0.00003 0.01392 0.01394 0.76424 D26 1.62368 -0.00009 0.00004 0.01438 0.01442 1.63810 D27 -1.27149 -0.00010 0.00004 0.01345 0.01350 -1.25799 D28 -1.54571 0.00069 -0.00006 0.03049 0.03043 -1.51528 D29 0.54610 0.00017 -0.00007 0.02360 0.02353 0.56962 D30 2.61207 0.00015 -0.00008 0.02379 0.02371 2.63578 D31 1.42634 -0.00007 -0.00002 -0.00727 -0.00729 1.41905 D32 -0.64436 -0.00004 -0.00001 -0.00650 -0.00651 -0.65087 D33 -2.77145 -0.00005 -0.00002 -0.00684 -0.00685 -2.77831 D34 -1.46678 -0.00008 -0.00002 -0.00818 -0.00820 -1.47498 D35 2.74571 -0.00004 -0.00001 -0.00741 -0.00742 2.73829 D36 0.61861 -0.00006 -0.00002 -0.00775 -0.00776 0.61085 D37 1.76075 -0.00019 -0.00003 -0.03793 -0.03797 1.72278 D38 1.27719 0.00000 -0.00006 -0.02563 -0.02568 1.25150 Item Value Threshold Converged? Maximum Force 0.001754 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.068262 0.001800 NO RMS Displacement 0.016518 0.001200 NO Predicted change in Energy=-5.384495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198870 -2.689833 0.098312 2 6 0 0.916999 -1.961014 0.472084 3 1 0 0.790213 -1.869791 1.551137 4 1 0 1.920026 -2.329006 0.267878 5 6 0 0.707454 -0.616352 -0.196102 6 1 0 0.786241 -0.702747 -1.284895 7 6 0 -0.649726 0.007899 0.133956 8 1 0 -0.746080 0.135069 1.217303 9 6 0 -1.776240 -0.798865 -0.399022 10 1 0 -1.604247 -1.407623 -1.278197 11 6 0 -3.165881 -0.547916 0.048399 12 1 0 -3.605245 0.298926 -0.492776 13 1 0 -3.203439 -0.293213 1.108887 14 1 0 -3.807077 -1.411209 -0.128622 15 8 0 1.681148 0.335926 0.238204 16 8 0 2.947414 -0.031266 -0.290269 17 1 0 3.017017 0.546290 -1.057853 18 8 0 -0.760544 1.316904 -0.448565 19 8 0 -0.210644 2.282207 0.441874 20 1 0 0.736150 2.098417 0.374920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089308 0.000000 3 H 1.769988 1.090300 0.000000 4 H 1.766728 1.087741 1.770342 0.000000 5 C 2.155146 1.516079 2.151930 2.149137 0.000000 6 H 2.491340 2.165019 3.066771 2.518192 1.095054 7 C 2.828276 2.538814 2.758178 3.476015 1.529890 8 H 3.182003 2.777544 2.547765 3.752492 2.162201 9 C 2.779237 3.059894 3.396569 4.055671 2.498644 10 H 2.605776 3.118719 3.735260 3.957246 2.672265 11 C 3.988966 4.341228 4.433537 5.393227 3.881647 12 H 4.873741 5.146744 5.310458 6.165487 4.418724 13 H 4.282611 4.490556 4.316299 5.576884 4.135517 14 H 4.211174 4.793749 4.915990 5.813714 4.584467 15 O 3.372229 2.431986 2.717120 2.675781 1.429523 16 O 3.843627 2.903049 3.380010 2.578112 2.317028 17 H 4.444228 3.610728 4.195585 3.350862 2.725516 18 O 4.156138 3.795588 4.069235 4.581637 2.440540 19 O 5.000691 4.390605 4.412625 5.082648 3.106696 20 H 4.826232 4.064619 4.139213 4.584222 2.774322 6 7 8 9 10 6 H 0.000000 7 C 2.140130 0.000000 8 H 3.051384 1.095033 0.000000 9 C 2.712991 1.484577 2.132128 0.000000 10 H 2.492253 2.215624 3.056775 1.083105 0.000000 11 C 4.173837 2.578234 2.772768 1.481304 2.222083 12 H 4.573396 3.035224 3.335572 2.135227 2.744666 13 H 4.670702 2.750020 2.496756 2.136907 3.081801 14 H 4.789306 3.471554 3.684046 2.138313 2.484753 15 O 2.049277 2.356150 2.624960 3.694231 4.016622 16 O 2.472011 3.622281 3.992787 4.786852 4.856746 17 H 2.566711 3.892978 4.416599 5.021834 5.022192 18 O 2.677869 1.437047 2.042562 2.347461 2.970382 19 O 3.589632 2.336681 2.344820 3.556852 4.302977 20 H 3.256382 2.519718 2.600260 3.912203 4.527976 11 12 13 14 15 11 C 0.000000 12 H 1.096837 0.000000 13 H 1.091293 1.754252 0.000000 14 H 1.089837 1.760087 1.773619 0.000000 15 O 4.930608 5.336820 5.001309 5.771279 0.000000 16 O 6.144429 6.564098 6.313419 6.895907 1.420403 17 H 6.375681 6.650929 6.640302 7.159856 1.873116 18 O 3.083857 3.021681 3.314494 4.101991 2.719527 19 O 4.110698 4.041075 4.004312 5.186629 2.721832 20 H 4.726049 4.778993 4.666793 5.762980 2.004517 16 17 18 19 20 16 O 0.000000 17 H 0.963120 0.000000 18 O 3.948617 3.903210 0.000000 19 O 3.982653 3.959847 1.423755 0.000000 20 H 3.141293 3.108745 1.878558 0.966789 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 0.180099 -2.692737 0.093564 2 6 0 0.904602 -1.969337 0.465556 3 1 0 0.781416 -1.877449 1.544970 4 1 0 1.904326 -2.344677 0.258549 5 6 0 0.703189 -0.622997 -0.201751 6 1 0 0.778386 -0.709700 -1.290773 7 6 0 -0.648443 0.011181 0.132127 8 1 0 -0.740921 0.138789 1.215761 9 6 0 -1.782326 -0.787106 -0.397981 10 1 0 -1.617217 -1.396898 -1.277759 11 6 0 -3.168858 -0.526009 0.053261 12 1 0 -3.603418 0.324191 -0.486527 13 1 0 -3.201662 -0.271300 1.113906 14 1 0 -3.816892 -1.384498 -0.122220 15 8 0 1.685064 0.321953 0.230134 16 8 0 2.947148 -0.054451 -0.301853 17 1 0 3.018937 0.522766 -1.069490 18 8 0 -0.751164 1.321114 -0.449791 19 8 0 -0.191738 2.282106 0.439376 20 1 0 0.753487 2.091344 0.369815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2558726 1.1153461 0.8031081 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 501.8855455364 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 = 501.8743828969 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000533 -0.000837 0.003821 Ang= -0.45 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) = -497.835878626 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000105189 0.000068754 -0.000089385 2 6 0.000020932 0.000256065 -0.000064400 3 1 0.000003031 0.000025353 0.000025177 4 1 0.000044932 0.000048233 -0.000036165 5 6 -0.000145950 -0.000696282 -0.000259973 6 1 0.000006373 -0.000075977 -0.000052287 7 6 -0.000120517 0.000794768 0.000257862 8 1 -0.000073930 -0.000227191 0.000255877 9 6 0.000345285 0.000289615 -0.000111916 10 1 0.000058545 -0.000220772 0.000168666 11 6 0.000106462 0.000116449 -0.000095466 12 1 0.000067911 0.000066640 0.000058128 13 1 0.000016581 -0.000010506 0.000072319 14 1 0.000072197 -0.000036401 -0.000047774 15 8 0.000692204 -0.000356941 0.000025190 16 8 0.000148879 -0.000516265 0.000405651 17 1 -0.000200669 0.000345904 -0.000273493 18 8 -0.000171783 -0.000505692 -0.000637525 19 8 -0.001065166 0.000823499 0.000728106 20 1 0.000299872 -0.000189252 -0.000328590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065166 RMS 0.000327589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623728 RMS 0.000405814 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= -1.31D-05 DEPred=-5.38D-05 R= 2.43D-01 Trust test= 2.43D-01 RLast= 8.01D-02 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00268 0.00437 0.00497 0.00752 0.00885 Eigenvalues --- 0.00968 0.01059 0.01365 0.03031 0.04201 Eigenvalues --- 0.04679 0.05277 0.05681 0.05693 0.05732 Eigenvalues --- 0.07144 0.07321 0.07587 0.08650 0.15548 Eigenvalues --- 0.15782 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16623 0.17503 0.18675 Eigenvalues --- 0.19662 0.21690 0.23274 0.24423 0.26624 Eigenvalues --- 0.28949 0.30698 0.33295 0.33337 0.33807 Eigenvalues --- 0.33827 0.33946 0.34032 0.34107 0.34185 Eigenvalues --- 0.34370 0.34913 0.35658 0.37386 0.37533 Eigenvalues --- 0.38703 0.40841 0.51151 0.52127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.99194118D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54254 0.45746 Iteration 1 RMS(Cart)= 0.01882538 RMS(Int)= 0.00009930 Iteration 2 RMS(Cart)= 0.00014654 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00006 -0.00065 0.00131 0.00066 2.05915 R2 2.06037 0.00003 -0.00077 0.00149 0.00071 2.06108 R3 2.05553 0.00003 -0.00073 0.00140 0.00067 2.05620 R4 2.86497 -0.00043 -0.00196 0.00281 0.00085 2.86583 R5 2.06935 0.00006 -0.00117 0.00235 0.00118 2.07053 R6 2.89107 0.00085 -0.00138 0.00386 0.00248 2.89355 R7 2.70141 0.00013 0.00013 -0.00037 -0.00024 2.70116 R8 2.06931 0.00023 -0.00105 0.00238 0.00134 2.07065 R9 2.80544 -0.00064 -0.00188 0.00237 0.00049 2.80593 R10 2.71562 0.00028 0.00046 -0.00084 -0.00038 2.71525 R11 2.04677 0.00000 -0.00066 0.00121 0.00055 2.04732 R12 2.79926 -0.00023 -0.00136 0.00211 0.00075 2.80001 R13 2.07272 0.00000 -0.00086 0.00158 0.00072 2.07345 R14 2.06224 0.00007 -0.00078 0.00156 0.00078 2.06302 R15 2.05949 -0.00001 -0.00068 0.00123 0.00055 2.06004 R16 2.68417 -0.00005 0.00168 -0.00389 -0.00222 2.68195 R17 1.82003 0.00041 -0.00136 0.00295 0.00159 1.82162 R18 2.69051 0.00039 0.00186 -0.00372 -0.00186 2.68865 R19 1.82697 0.00035 -0.00095 0.00205 0.00110 1.82807 A1 1.89537 0.00008 0.00038 -0.00046 -0.00008 1.89529 A2 1.89351 0.00012 0.00041 -0.00039 0.00002 1.89353 A3 1.92951 -0.00019 -0.00092 0.00107 0.00014 1.92966 A4 1.89793 0.00004 0.00053 -0.00076 -0.00023 1.89770 A5 1.92400 0.00002 -0.00009 0.00025 0.00016 1.92416 A6 1.92279 -0.00006 -0.00027 0.00025 -0.00002 1.92277 A7 1.93724 0.00017 0.00045 -0.00207 -0.00162 1.93561 A8 1.97081 -0.00049 -0.00099 0.00054 -0.00046 1.97035 A9 1.94206 -0.00054 -0.00078 0.00016 -0.00062 1.94144 A10 1.88654 -0.00006 0.00012 -0.00034 -0.00023 1.88631 A11 1.88139 -0.00005 -0.00032 0.00149 0.00118 1.88257 A12 1.84095 0.00103 0.00160 0.00039 0.00200 1.84295 A13 1.91653 0.00020 0.00167 -0.00137 0.00029 1.91681 A14 1.95407 -0.00114 -0.00206 -0.00011 -0.00218 1.95189 A15 1.93118 0.00162 0.00139 0.00217 0.00357 1.93475 A16 1.92999 0.00027 0.00061 -0.00278 -0.00217 1.92782 A17 1.86342 -0.00017 0.00059 0.00124 0.00183 1.86524 A18 1.86603 -0.00074 -0.00216 0.00100 -0.00116 1.86487 A19 2.06730 0.00015 -0.00007 0.00066 0.00059 2.06789 A20 2.10756 -0.00031 0.00012 -0.00103 -0.00091 2.10665 A21 2.08216 0.00017 -0.00014 0.00092 0.00078 2.08294 A22 1.93645 -0.00002 -0.00042 0.00071 0.00029 1.93674 A23 1.94480 -0.00001 -0.00020 0.00028 0.00008 1.94488 A24 1.94838 -0.00011 -0.00053 0.00065 0.00012 1.94850 A25 1.86031 0.00000 0.00061 -0.00121 -0.00060 1.85971 A26 1.87106 0.00010 0.00035 -0.00020 0.00015 1.87120 A27 1.89914 0.00006 0.00028 -0.00035 -0.00007 1.89907 A28 1.89861 -0.00020 -0.00197 0.00270 0.00073 1.89934 A29 1.77821 -0.00047 -0.00257 0.00267 0.00010 1.77831 A30 1.91164 0.00086 -0.00036 0.00165 0.00129 1.91294 A31 1.77833 -0.00054 -0.00121 -0.00039 -0.00160 1.77672 D1 -1.00002 -0.00001 0.00043 -0.00118 -0.00075 -1.00077 D2 1.12158 -0.00030 0.00021 -0.00276 -0.00255 1.11903 D3 -3.09523 0.00030 0.00105 -0.00178 -0.00073 -3.09596 D4 -3.09582 0.00000 0.00060 -0.00145 -0.00085 -3.09667 D5 -0.97422 -0.00030 0.00037 -0.00302 -0.00265 -0.97687 D6 1.09216 0.00031 0.00122 -0.00205 -0.00083 1.09133 D7 1.09268 -0.00002 0.00018 -0.00082 -0.00064 1.09204 D8 -3.06890 -0.00032 -0.00005 -0.00240 -0.00245 -3.07135 D9 -1.00252 0.00029 0.00079 -0.00142 -0.00063 -1.00315 D10 1.02093 -0.00034 0.00232 0.01786 0.02019 1.04112 D11 -1.12994 -0.00003 0.00178 0.02249 0.02427 -1.10567 D12 3.07355 0.00055 0.00493 0.01985 0.02478 3.09832 D13 -3.11226 -0.00049 0.00232 0.01534 0.01765 -3.09460 D14 1.02005 -0.00018 0.00177 0.01996 0.02174 1.04179 D15 -1.05964 0.00041 0.00492 0.01732 0.02224 -1.03740 D16 -1.10351 -0.00007 0.00280 0.01709 0.01988 -1.08363 D17 3.02880 0.00024 0.00225 0.02171 0.02397 3.05277 D18 0.94911 0.00083 0.00540 0.01907 0.02447 0.97358 D19 1.21740 0.00001 0.00180 -0.00518 -0.00339 1.21402 D20 -0.91055 0.00017 0.00193 -0.00370 -0.00177 -0.91231 D21 -2.92284 -0.00024 0.00116 -0.00418 -0.00302 -2.92586 D22 -0.47960 -0.00030 -0.00567 0.01655 0.01088 -0.46872 D23 2.90749 -0.00033 -0.00525 0.01385 0.00860 2.91609 D24 -2.62286 0.00006 -0.00680 0.02041 0.01360 -2.60925 D25 0.76424 0.00003 -0.00638 0.01770 0.01132 0.77556 D26 1.63810 0.00054 -0.00660 0.01982 0.01322 1.65132 D27 -1.25799 0.00051 -0.00618 0.01711 0.01093 -1.24706 D28 -1.51528 -0.00123 -0.01392 -0.00628 -0.02020 -1.53548 D29 0.56962 -0.00019 -0.01076 -0.00598 -0.01673 0.55289 D30 2.63578 -0.00034 -0.01085 -0.00807 -0.01892 2.61687 D31 1.41905 -0.00005 0.00333 -0.00877 -0.00543 1.41362 D32 -0.65087 -0.00003 0.00298 -0.00790 -0.00492 -0.65579 D33 -2.77831 -0.00002 0.00313 -0.00811 -0.00498 -2.78328 D34 -1.47498 -0.00008 0.00375 -0.01146 -0.00771 -1.48268 D35 2.73829 -0.00006 0.00340 -0.01059 -0.00719 2.73109 D36 0.61085 -0.00004 0.00355 -0.01080 -0.00725 0.60360 D37 1.72278 0.00000 0.01737 -0.03784 -0.02047 1.70231 D38 1.25150 0.00026 0.01175 0.00123 0.01298 1.26449 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.059462 0.001800 NO RMS Displacement 0.018838 0.001200 NO Predicted change in Energy=-4.586087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.192720 -2.688363 0.072534 2 6 0 0.913325 -1.967111 0.457082 3 1 0 0.783385 -1.887744 1.537079 4 1 0 1.915582 -2.337781 0.252054 5 6 0 0.712648 -0.613458 -0.196537 6 1 0 0.795832 -0.689425 -1.286407 7 6 0 -0.645320 0.012096 0.133886 8 1 0 -0.739122 0.145802 1.217385 9 6 0 -1.770845 -0.803952 -0.387643 10 1 0 -1.597272 -1.428719 -1.255565 11 6 0 -3.161179 -0.545558 0.054674 12 1 0 -3.598558 0.296224 -0.496686 13 1 0 -3.200153 -0.278382 1.112464 14 1 0 -3.803750 -1.409984 -0.113402 15 8 0 1.689221 0.328488 0.253142 16 8 0 2.956004 -0.040313 -0.269790 17 1 0 3.025798 0.531293 -1.042846 18 8 0 -0.766005 1.315306 -0.459082 19 8 0 -0.240495 2.294503 0.429341 20 1 0 0.710592 2.129883 0.364973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089657 0.000000 3 H 1.770527 1.090677 0.000000 4 H 1.767311 1.088095 1.770788 0.000000 5 C 2.155912 1.516531 2.152727 2.149785 0.000000 6 H 2.491228 2.164726 3.067278 2.517495 1.095676 7 C 2.828171 2.539900 2.760351 3.477658 1.531200 8 H 3.195544 2.788018 2.560378 3.761316 2.164090 9 C 2.760137 3.044876 3.376870 4.043710 2.498108 10 H 2.560199 3.086442 3.698255 3.929307 2.668692 11 C 3.980022 4.334089 4.422507 5.387442 3.882557 12 H 4.858555 5.137066 5.301635 6.156649 4.416345 13 H 4.289644 4.494667 4.317281 5.581413 4.139537 14 H 4.200071 4.783998 4.898382 5.805611 4.586852 15 O 3.372465 2.431744 2.716747 2.675860 1.429395 16 O 3.842538 2.900592 3.376100 2.575492 2.316573 17 H 4.431319 3.599215 4.187621 3.337803 2.716129 18 O 4.151040 3.799180 4.079803 4.587119 2.444478 19 O 5.014373 4.415136 4.445964 5.112548 3.123530 20 H 4.854813 4.103042 4.185745 4.628690 2.800218 6 7 8 9 10 6 H 0.000000 7 C 2.141561 0.000000 8 H 3.053304 1.095741 0.000000 9 C 2.721897 1.484834 2.131338 0.000000 10 H 2.504886 2.216468 3.054672 1.083397 0.000000 11 C 4.180567 2.578138 2.774210 1.481702 2.223175 12 H 4.572290 3.033144 3.337221 2.136074 2.748903 13 H 4.678828 2.751211 2.499523 2.137631 3.082217 14 H 4.801177 3.472627 3.685568 2.138968 2.484639 15 O 2.050488 2.358900 2.619158 3.696631 4.020573 16 O 2.474106 3.624257 3.987516 4.789586 4.861250 17 H 2.553864 3.889907 4.408159 5.021947 5.025900 18 O 2.672592 1.436848 2.044261 2.346500 2.975745 19 O 3.594662 2.336784 2.342340 3.551036 4.306058 20 H 3.268459 2.525257 2.600934 3.915527 4.540488 11 12 13 14 15 11 C 0.000000 12 H 1.097221 0.000000 13 H 1.091705 1.754497 0.000000 14 H 1.090128 1.760726 1.774148 0.000000 15 O 4.932517 5.340776 5.001270 5.773159 0.000000 16 O 6.146583 6.567117 6.313919 6.898894 1.419229 17 H 6.375174 6.650988 6.638026 7.160667 1.872740 18 O 3.076299 3.010531 3.306761 4.095680 2.740294 19 O 4.091053 4.015873 3.980700 5.168615 2.760447 20 H 4.716448 4.761674 4.653215 5.756630 2.053107 16 17 18 19 20 16 O 0.000000 17 H 0.963961 0.000000 18 O 3.965714 3.915766 0.000000 19 O 4.019671 3.993108 1.422773 0.000000 20 H 3.186621 3.146049 1.876951 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 0.196377 -2.689080 0.065001 2 6 0 0.917842 -1.967600 0.447505 3 1 0 0.791680 -1.889093 1.528012 4 1 0 1.919622 -2.337426 0.238658 5 6 0 0.713907 -0.613622 -0.204430 6 1 0 0.793276 -0.688755 -1.294642 7 6 0 -0.643313 0.010751 0.131256 8 1 0 -0.733361 0.143620 1.215177 9 6 0 -1.770115 -0.805709 -0.386859 10 1 0 -1.599190 -1.429736 -1.255837 11 6 0 -3.159050 -0.548598 0.060574 12 1 0 -3.598967 0.293271 -0.488629 13 1 0 -3.194455 -0.282203 1.118686 14 1 0 -3.801613 -1.413352 -0.105839 15 8 0 1.691417 0.328683 0.242454 16 8 0 2.956592 -0.038863 -0.285233 17 1 0 3.023245 0.533342 -1.058123 18 8 0 -0.767006 1.314298 -0.460348 19 8 0 -0.239025 2.293228 0.426905 20 1 0 0.711941 2.129317 0.359044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2480067 1.1143965 0.8003415 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 501.4238488523 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 = 501.4126700527 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000630 0.000548 -0.004347 Ang= 0.51 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) = -497.835899436 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000157462 0.000199911 0.000055214 2 6 -0.000069956 0.000130356 0.000080025 3 1 0.000003302 0.000015110 -0.000206395 4 1 -0.000162646 0.000196011 0.000008657 5 6 -0.000350592 -0.000608101 -0.000237903 6 1 -0.000111492 0.000038860 0.000231021 7 6 -0.000050091 -0.000268127 0.000404693 8 1 0.000144199 -0.000069110 -0.000224126 9 6 0.000084824 0.000204056 -0.000276631 10 1 -0.000083877 -0.000024939 0.000318312 11 6 0.000026709 0.000168441 -0.000168544 12 1 0.000184841 -0.000133537 0.000170956 13 1 0.000062432 -0.000083016 -0.000143631 14 1 0.000217031 0.000123013 -0.000003722 15 8 -0.000911239 0.000728486 0.000221605 16 8 0.000586750 -0.000138564 -0.000620391 17 1 -0.000051269 -0.000117719 0.000382598 18 8 -0.000280457 -0.000861426 -0.000746097 19 8 0.000772952 0.000427984 0.000677363 20 1 -0.000168883 0.000072310 0.000076993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911239 RMS 0.000331136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035703 RMS 0.000272874 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= -2.08D-05 DEPred=-4.59D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 8.51D-02 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00342 0.00440 0.00465 0.00714 0.00885 Eigenvalues --- 0.00967 0.01072 0.01362 0.03089 0.04280 Eigenvalues --- 0.04925 0.05281 0.05668 0.05681 0.05730 Eigenvalues --- 0.07145 0.07313 0.07655 0.08749 0.15585 Eigenvalues --- 0.15909 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16172 0.16630 0.17557 0.18707 Eigenvalues --- 0.19557 0.21426 0.24163 0.25736 0.27231 Eigenvalues --- 0.30438 0.32660 0.33287 0.33475 0.33737 Eigenvalues --- 0.33827 0.33977 0.34098 0.34134 0.34345 Eigenvalues --- 0.34718 0.35182 0.35722 0.37325 0.38667 Eigenvalues --- 0.39835 0.42477 0.51102 0.52205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.16710617D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56681 0.27019 0.16301 Iteration 1 RMS(Cart)= 0.01128203 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00005249 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 -0.00026 -0.00052 0.00021 -0.00031 2.05884 R2 2.06108 -0.00020 -0.00058 0.00033 -0.00025 2.06083 R3 2.05620 -0.00022 -0.00055 0.00027 -0.00028 2.05593 R4 2.86583 -0.00052 -0.00107 -0.00006 -0.00113 2.86470 R5 2.07053 -0.00024 -0.00093 0.00062 -0.00031 2.07022 R6 2.89355 -0.00097 -0.00157 0.00012 -0.00145 2.89210 R7 2.70116 0.00005 0.00015 0.00003 0.00018 2.70134 R8 2.07065 -0.00024 -0.00095 0.00072 -0.00024 2.07041 R9 2.80593 -0.00047 -0.00088 -0.00019 -0.00107 2.80486 R10 2.71525 -0.00035 0.00033 -0.00067 -0.00034 2.71491 R11 2.04732 -0.00025 -0.00047 0.00013 -0.00034 2.04698 R12 2.80001 -0.00049 -0.00081 -0.00002 -0.00083 2.79918 R13 2.07345 -0.00026 -0.00062 0.00025 -0.00037 2.07308 R14 2.06302 -0.00016 -0.00062 0.00044 -0.00017 2.06285 R15 2.06004 -0.00022 -0.00048 0.00018 -0.00030 2.05974 R16 2.68195 0.00063 0.00156 -0.00059 0.00097 2.68292 R17 1.82162 -0.00038 -0.00117 0.00102 -0.00015 1.82147 R18 2.68865 0.00104 0.00147 0.00024 0.00170 2.69035 R19 1.82807 -0.00018 -0.00082 0.00086 0.00005 1.82812 A1 1.89529 0.00004 0.00017 0.00012 0.00029 1.89558 A2 1.89353 0.00010 0.00014 0.00030 0.00044 1.89397 A3 1.92966 -0.00002 -0.00039 0.00015 -0.00024 1.92941 A4 1.89770 0.00007 0.00029 -0.00006 0.00023 1.89793 A5 1.92416 -0.00001 -0.00010 0.00011 0.00001 1.92417 A6 1.92277 -0.00017 -0.00009 -0.00061 -0.00070 1.92207 A7 1.93561 -0.00004 0.00086 0.00002 0.00088 1.93649 A8 1.97035 0.00029 -0.00016 0.00038 0.00022 1.97058 A9 1.94144 0.00024 -0.00001 0.00007 0.00006 1.94149 A10 1.88631 -0.00001 0.00014 0.00003 0.00017 1.88648 A11 1.88257 0.00006 -0.00062 0.00096 0.00034 1.88291 A12 1.84295 -0.00059 -0.00029 -0.00148 -0.00178 1.84117 A13 1.91681 -0.00002 0.00047 -0.00008 0.00039 1.91721 A14 1.95189 0.00029 0.00021 -0.00045 -0.00024 1.95164 A15 1.93475 -0.00059 -0.00105 -0.00011 -0.00116 1.93360 A16 1.92782 0.00002 0.00116 -0.00007 0.00108 1.92890 A17 1.86524 0.00010 -0.00058 0.00097 0.00039 1.86563 A18 1.86487 0.00020 -0.00027 -0.00019 -0.00046 1.86441 A19 2.06789 0.00022 -0.00028 0.00105 0.00077 2.06866 A20 2.10665 -0.00028 0.00044 -0.00129 -0.00086 2.10579 A21 2.08294 0.00006 -0.00039 0.00064 0.00025 2.08319 A22 1.93674 -0.00003 -0.00028 0.00021 -0.00007 1.93667 A23 1.94488 -0.00006 -0.00011 -0.00016 -0.00027 1.94462 A24 1.94850 -0.00012 -0.00024 -0.00028 -0.00052 1.94798 A25 1.85971 0.00004 0.00048 -0.00039 0.00009 1.85980 A26 1.87120 0.00012 0.00006 0.00057 0.00063 1.87183 A27 1.89907 0.00007 0.00013 0.00007 0.00020 1.89927 A28 1.89934 -0.00017 -0.00102 0.00020 -0.00082 1.89852 A29 1.77831 -0.00014 -0.00096 -0.00045 -0.00141 1.77690 A30 1.91294 -0.00069 -0.00069 -0.00073 -0.00142 1.91152 A31 1.77672 0.00013 0.00026 -0.00095 -0.00069 1.77604 D1 -1.00077 0.00004 0.00048 0.00105 0.00153 -0.99924 D2 1.11903 0.00021 0.00118 0.00137 0.00255 1.12158 D3 -3.09596 -0.00018 0.00069 -0.00022 0.00047 -3.09549 D4 -3.09667 0.00002 0.00058 0.00074 0.00132 -3.09535 D5 -0.97687 0.00018 0.00128 0.00106 0.00234 -0.97453 D6 1.09133 -0.00020 0.00079 -0.00053 0.00026 1.09159 D7 1.09204 0.00004 0.00034 0.00113 0.00147 1.09351 D8 -3.07135 0.00021 0.00104 0.00145 0.00249 -3.06886 D9 -1.00315 -0.00018 0.00056 -0.00014 0.00041 -1.00274 D10 1.04112 0.00003 -0.00792 -0.00703 -0.01494 1.02618 D11 -1.10567 -0.00018 -0.00988 -0.00656 -0.01644 -1.12212 D12 3.09832 -0.00022 -0.00898 -0.00595 -0.01493 3.08340 D13 -3.09460 0.00017 -0.00682 -0.00673 -0.01355 -3.10816 D14 1.04179 -0.00004 -0.00878 -0.00627 -0.01505 1.02674 D15 -1.03740 -0.00008 -0.00788 -0.00565 -0.01353 -1.05093 D16 -1.08363 -0.00004 -0.00762 -0.00634 -0.01396 -1.09759 D17 3.05277 -0.00025 -0.00958 -0.00588 -0.01546 3.03731 D18 0.97358 -0.00030 -0.00868 -0.00526 -0.01394 0.95964 D19 1.21402 0.00004 0.00211 -0.00001 0.00209 1.21611 D20 -0.91231 -0.00011 0.00145 -0.00071 0.00074 -0.91157 D21 -2.92586 0.00015 0.00172 -0.00046 0.00126 -2.92460 D22 -0.46872 0.00027 -0.00674 0.01358 0.00685 -0.46187 D23 2.91609 0.00027 -0.00560 0.01164 0.00605 2.92214 D24 -2.60925 0.00008 -0.00832 0.01406 0.00574 -2.60351 D25 0.77556 0.00008 -0.00718 0.01212 0.00494 0.78050 D26 1.65132 -0.00016 -0.00808 0.01305 0.00497 1.65629 D27 -1.24706 -0.00015 -0.00694 0.01111 0.00417 -1.24288 D28 -1.53548 0.00025 0.00379 -0.00444 -0.00065 -1.53613 D29 0.55289 -0.00005 0.00341 -0.00400 -0.00059 0.55230 D30 2.61687 0.00012 0.00433 -0.00370 0.00063 2.61750 D31 1.41362 -0.00006 0.00354 -0.00660 -0.00306 1.41056 D32 -0.65579 -0.00004 0.00319 -0.00615 -0.00295 -0.65875 D33 -2.78328 -0.00001 0.00327 -0.00593 -0.00265 -2.78594 D34 -1.48268 -0.00007 0.00467 -0.00861 -0.00394 -1.48662 D35 2.73109 -0.00006 0.00433 -0.00816 -0.00383 2.72726 D36 0.60360 -0.00002 0.00440 -0.00793 -0.00353 0.60007 D37 1.70231 0.00019 0.01506 0.00157 0.01662 1.71893 D38 1.26449 -0.00003 -0.00144 0.00885 0.00741 1.27190 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.034219 0.001800 NO RMS Displacement 0.011282 0.001200 NO Predicted change in Energy=-1.550181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198514 -2.691748 0.089449 2 6 0 0.918170 -1.965421 0.465665 3 1 0 0.792591 -1.878294 1.545446 4 1 0 1.920854 -2.333537 0.258907 5 6 0 0.710211 -0.617991 -0.197092 6 1 0 0.787493 -0.701256 -1.286699 7 6 0 -0.646354 0.006961 0.136661 8 1 0 -0.740220 0.135242 1.220685 9 6 0 -1.772114 -0.804000 -0.390655 10 1 0 -1.597858 -1.428360 -1.258508 11 6 0 -3.162467 -0.540990 0.047386 12 1 0 -3.593456 0.305379 -0.501589 13 1 0 -3.203943 -0.278588 1.106181 14 1 0 -3.807959 -1.401762 -0.127095 15 8 0 1.685744 0.330641 0.240939 16 8 0 2.950841 -0.037497 -0.287898 17 1 0 3.019478 0.540894 -1.055894 18 8 0 -0.764210 1.313063 -0.450043 19 8 0 -0.237005 2.286199 0.445452 20 1 0 0.714098 2.123871 0.375354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089493 0.000000 3 H 1.770470 1.090545 0.000000 4 H 1.767339 1.087949 1.770708 0.000000 5 C 2.155089 1.515936 2.152112 2.148648 0.000000 6 H 2.490530 2.164710 3.067000 2.517488 1.095514 7 C 2.828261 2.538951 2.758519 3.476123 1.530433 8 H 3.186344 2.780845 2.551334 3.755156 2.163608 9 C 2.770824 3.052837 3.388260 4.049620 2.496798 10 H 2.576837 3.097032 3.711987 3.937414 2.666549 11 C 3.990454 4.342299 4.435657 5.394267 3.881151 12 H 4.869407 5.142653 5.310008 6.160344 4.412128 13 H 4.293459 4.499720 4.327157 5.586074 4.139361 14 H 4.214591 4.796391 4.918286 5.816914 4.586181 15 O 3.371890 2.431373 2.716405 2.674593 1.429490 16 O 3.842232 2.901120 3.377533 2.575203 2.316386 17 H 4.440678 3.607249 4.192668 3.346345 2.722732 18 O 4.154083 3.797023 4.073127 4.583652 2.442718 19 O 5.009628 4.405804 4.428663 5.102265 3.121602 20 H 4.851572 4.095376 4.170444 4.619340 2.800985 6 7 8 9 10 6 H 0.000000 7 C 2.140898 0.000000 8 H 3.052968 1.095616 0.000000 9 C 2.713861 1.484269 2.131524 0.000000 10 H 2.493867 2.216304 3.053979 1.083217 0.000000 11 C 4.172248 2.576634 2.775103 1.481261 2.222787 12 H 4.563159 3.030152 3.337083 2.135489 2.749761 13 H 4.672909 2.750048 2.500858 2.136986 3.081109 14 H 4.790988 3.471284 3.686449 2.138094 2.483011 15 O 2.050695 2.356762 2.623621 3.693658 4.015529 16 O 2.473511 3.622436 3.991190 4.785854 4.854611 17 H 2.564754 3.891735 4.413921 5.021020 5.023824 18 O 2.676800 1.436668 2.044302 2.345497 2.977245 19 O 3.602059 2.336203 2.341117 3.550347 4.307360 20 H 3.278590 2.527669 2.604663 3.916688 4.542355 11 12 13 14 15 11 C 0.000000 12 H 1.097025 0.000000 13 H 1.091615 1.754327 0.000000 14 H 1.089969 1.760849 1.774070 0.000000 15 O 4.929742 5.331223 5.002884 5.772127 0.000000 16 O 6.143164 6.556756 6.315295 6.896989 1.419741 17 H 6.372138 6.640302 6.639057 7.158943 1.872118 18 O 3.071903 3.003784 3.302648 4.091330 2.728532 19 O 4.087760 4.010772 3.977112 5.165325 2.750090 20 H 4.715591 4.757200 4.653704 5.756000 2.043976 16 17 18 19 20 16 O 0.000000 17 H 0.963880 0.000000 18 O 3.956250 3.908912 0.000000 19 O 4.012447 3.988083 1.423674 0.000000 20 H 3.180321 3.141507 1.877254 0.967398 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 0.201788 -2.691534 0.089581 2 6 0 0.921913 -1.964205 0.462954 3 1 0 0.798531 -1.875122 1.542829 4 1 0 1.924323 -2.332283 0.254806 5 6 0 0.712010 -0.618099 -0.201876 6 1 0 0.787073 -0.703359 -1.291484 7 6 0 -0.644127 0.006902 0.133521 8 1 0 -0.735804 0.137161 1.217496 9 6 0 -1.770631 -0.805512 -0.389954 10 1 0 -1.597905 -1.431413 -1.257003 11 6 0 -3.160186 -0.542273 0.050473 12 1 0 -3.592669 0.302892 -0.499182 13 1 0 -3.199582 -0.277919 1.108862 14 1 0 -3.805671 -1.403640 -0.121070 15 8 0 1.688045 0.331758 0.232370 16 8 0 2.952202 -0.036832 -0.298400 17 1 0 3.019003 0.540158 -1.067610 18 8 0 -0.763751 1.311861 -0.455366 19 8 0 -0.235107 2.286883 0.437223 20 1 0 0.715917 2.124825 0.365459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2522008 1.1147457 0.8019962 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 501.6493817591 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 = 501.6382099608 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000208 -0.000124 0.000119 Ang= 0.03 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) = -497.835918211 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000062393 0.000091073 0.000012911 2 6 -0.000010262 0.000067790 0.000027568 3 1 0.000007242 0.000007195 -0.000132440 4 1 -0.000098553 0.000055084 0.000003587 5 6 -0.000144576 -0.000141858 -0.000097159 6 1 0.000025966 0.000054781 0.000196187 7 6 -0.000079369 -0.000137221 0.000113905 8 1 0.000074359 -0.000015308 -0.000178213 9 6 0.000009488 0.000055634 -0.000172246 10 1 -0.000022301 -0.000095191 0.000237697 11 6 -0.000080706 0.000051156 -0.000118914 12 1 0.000110213 -0.000061587 0.000125046 13 1 0.000024623 -0.000051671 -0.000074117 14 1 0.000091930 0.000092759 0.000000178 15 8 -0.000375519 0.000210282 0.000152011 16 8 0.000440662 0.000029350 -0.000492384 17 1 -0.000034392 -0.000188440 0.000313611 18 8 -0.000234067 -0.000327431 -0.000231710 19 8 0.000461310 0.000310090 0.000260823 20 1 -0.000228440 -0.000006485 0.000053657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492384 RMS 0.000174390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488798 RMS 0.000111700 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= -1.88D-05 DEPred=-1.55D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 2.1213D-01 1.5232D-01 Trust test= 1.21D+00 RLast= 5.08D-02 DXMaxT set to 1.52D-01 ITU= 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00304 0.00418 0.00460 0.00634 0.00884 Eigenvalues --- 0.00971 0.01068 0.01467 0.03124 0.04263 Eigenvalues --- 0.04887 0.05349 0.05681 0.05722 0.05785 Eigenvalues --- 0.07144 0.07308 0.07686 0.08712 0.15542 Eigenvalues --- 0.15947 0.15990 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16034 0.16712 0.17425 0.18708 Eigenvalues --- 0.19842 0.21582 0.24144 0.24967 0.27104 Eigenvalues --- 0.30181 0.32078 0.33345 0.33469 0.33829 Eigenvalues --- 0.33921 0.33985 0.34082 0.34128 0.34281 Eigenvalues --- 0.34412 0.34950 0.35763 0.37454 0.38282 Eigenvalues --- 0.38803 0.42744 0.51905 0.52519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.60090846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15856 -0.21791 0.04610 0.01325 Iteration 1 RMS(Cart)= 0.00906496 RMS(Int)= 0.00004501 Iteration 2 RMS(Cart)= 0.00006563 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 -0.00011 -0.00011 -0.00008 -0.00019 2.05866 R2 2.06083 -0.00013 -0.00010 -0.00009 -0.00019 2.06064 R3 2.05593 -0.00011 -0.00010 -0.00005 -0.00016 2.05577 R4 2.86470 -0.00024 -0.00029 -0.00066 -0.00094 2.86376 R5 2.07022 -0.00020 -0.00015 -0.00010 -0.00025 2.06997 R6 2.89210 -0.00019 -0.00042 -0.00001 -0.00043 2.89167 R7 2.70134 0.00005 0.00005 0.00019 0.00024 2.70158 R8 2.07041 -0.00018 -0.00015 0.00003 -0.00012 2.07030 R9 2.80486 -0.00009 -0.00025 -0.00011 -0.00036 2.80450 R10 2.71491 -0.00005 -0.00002 -0.00050 -0.00052 2.71439 R11 2.04698 -0.00014 -0.00011 -0.00025 -0.00035 2.04663 R12 2.79918 -0.00015 -0.00022 -0.00026 -0.00047 2.79870 R13 2.07308 -0.00015 -0.00013 -0.00022 -0.00034 2.07273 R14 2.06285 -0.00009 -0.00010 0.00014 0.00005 2.06290 R15 2.05974 -0.00013 -0.00010 -0.00019 -0.00029 2.05945 R16 2.68292 0.00047 0.00033 0.00079 0.00112 2.68405 R17 1.82147 -0.00037 -0.00016 0.00009 -0.00007 1.82140 R18 2.69035 0.00049 0.00043 0.00138 0.00182 2.69217 R19 1.82812 -0.00023 -0.00009 0.00027 0.00018 1.82830 A1 1.89558 0.00003 0.00006 0.00021 0.00027 1.89585 A2 1.89397 0.00003 0.00008 0.00025 0.00033 1.89430 A3 1.92941 -0.00003 -0.00007 -0.00016 -0.00024 1.92917 A4 1.89793 0.00002 0.00007 0.00012 0.00018 1.89811 A5 1.92417 -0.00002 -0.00001 0.00000 -0.00001 1.92417 A6 1.92207 -0.00002 -0.00012 -0.00040 -0.00052 1.92155 A7 1.93649 0.00003 0.00025 -0.00008 0.00017 1.93666 A8 1.97058 -0.00004 0.00003 0.00006 0.00009 1.97067 A9 1.94149 0.00000 0.00002 -0.00005 -0.00003 1.94147 A10 1.88648 0.00001 0.00004 0.00015 0.00020 1.88668 A11 1.88291 -0.00004 -0.00003 0.00003 0.00001 1.88292 A12 1.84117 0.00003 -0.00035 -0.00011 -0.00046 1.84071 A13 1.91721 0.00000 0.00009 -0.00032 -0.00023 1.91698 A14 1.95164 0.00002 0.00003 -0.00015 -0.00012 1.95152 A15 1.93360 -0.00009 -0.00035 -0.00014 -0.00049 1.93310 A16 1.92890 0.00001 0.00032 0.00007 0.00038 1.92929 A17 1.86563 -0.00002 -0.00003 0.00009 0.00007 1.86570 A18 1.86441 0.00007 -0.00007 0.00048 0.00042 1.86483 A19 2.06866 0.00010 0.00008 0.00154 0.00162 2.07028 A20 2.10579 -0.00012 -0.00008 -0.00134 -0.00143 2.10437 A21 2.08319 0.00003 -0.00001 0.00078 0.00077 2.08396 A22 1.93667 -0.00002 -0.00004 0.00007 0.00003 1.93669 A23 1.94462 -0.00004 -0.00005 -0.00045 -0.00051 1.94411 A24 1.94798 -0.00001 -0.00010 -0.00005 -0.00016 1.94783 A25 1.85980 0.00001 0.00007 -0.00052 -0.00045 1.85934 A26 1.87183 0.00005 0.00010 0.00091 0.00101 1.87284 A27 1.89927 0.00002 0.00004 0.00008 0.00012 1.89939 A28 1.89852 -0.00008 -0.00023 0.00026 0.00003 1.89855 A29 1.77690 -0.00004 -0.00030 -0.00024 -0.00055 1.77635 A30 1.91152 -0.00012 -0.00031 -0.00031 -0.00062 1.91090 A31 1.77604 -0.00002 -0.00005 -0.00076 -0.00081 1.77523 D1 -0.99924 -0.00001 0.00030 0.00027 0.00057 -0.99867 D2 1.12158 0.00000 0.00056 0.00045 0.00101 1.12259 D3 -3.09549 0.00002 0.00015 0.00032 0.00046 -3.09502 D4 -3.09535 -0.00001 0.00028 0.00011 0.00039 -3.09496 D5 -0.97453 0.00000 0.00054 0.00029 0.00083 -0.97370 D6 1.09159 0.00002 0.00013 0.00016 0.00029 1.09187 D7 1.09351 -0.00001 0.00028 0.00022 0.00050 1.09400 D8 -3.06886 -0.00001 0.00054 0.00040 0.00094 -3.06792 D9 -1.00274 0.00001 0.00013 0.00027 0.00039 -1.00235 D10 1.02618 0.00003 -0.00350 0.00370 0.00020 1.02637 D11 -1.12212 0.00000 -0.00400 0.00395 -0.00005 -1.12216 D12 3.08340 -0.00004 -0.00369 0.00353 -0.00017 3.08323 D13 -3.10816 0.00005 -0.00313 0.00374 0.00061 -3.10755 D14 1.02674 0.00001 -0.00363 0.00399 0.00037 1.02710 D15 -1.05093 -0.00003 -0.00332 0.00357 0.00025 -1.05069 D16 -1.09759 0.00003 -0.00331 0.00379 0.00048 -1.09710 D17 3.03731 -0.00001 -0.00381 0.00405 0.00024 3.03754 D18 0.95964 -0.00005 -0.00351 0.00363 0.00012 0.95976 D19 1.21611 0.00002 0.00059 0.00044 0.00102 1.21714 D20 -0.91157 0.00001 0.00028 0.00055 0.00083 -0.91074 D21 -2.92460 -0.00001 0.00041 0.00041 0.00082 -2.92377 D22 -0.46187 0.00010 0.00028 0.02036 0.02063 -0.44124 D23 2.92214 0.00008 0.00030 0.01569 0.01598 2.93812 D24 -2.60351 0.00007 -0.00009 0.02083 0.02074 -2.58278 D25 0.78050 0.00005 -0.00007 0.01616 0.01609 0.79658 D26 1.65629 0.00004 -0.00019 0.02041 0.02022 1.67652 D27 -1.24288 0.00003 -0.00017 0.01574 0.01557 -1.22731 D28 -1.53613 0.00006 0.00069 0.00135 0.00204 -1.53409 D29 0.55230 0.00000 0.00059 0.00094 0.00152 0.55382 D30 2.61750 0.00004 0.00091 0.00131 0.00222 2.61972 D31 1.41056 -0.00005 -0.00007 -0.00926 -0.00932 1.40124 D32 -0.65875 -0.00002 -0.00009 -0.00836 -0.00845 -0.66719 D33 -2.78594 -0.00001 -0.00003 -0.00810 -0.00813 -2.79407 D34 -1.48662 -0.00008 -0.00006 -0.01407 -0.01412 -1.50074 D35 2.72726 -0.00005 -0.00008 -0.01316 -0.01325 2.71401 D36 0.60007 -0.00004 -0.00003 -0.01291 -0.01293 0.58713 D37 1.71893 0.00005 0.00435 0.00725 0.01161 1.73054 D38 1.27190 -0.00010 0.00075 -0.00787 -0.00713 1.26477 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.038249 0.001800 NO RMS Displacement 0.009059 0.001200 NO Predicted change in Energy=-7.356203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.202588 -2.693560 0.088998 2 6 0 0.921367 -1.966017 0.464256 3 1 0 0.797776 -1.879501 1.544212 4 1 0 1.924483 -2.331385 0.255174 5 6 0 0.709273 -0.619268 -0.197434 6 1 0 0.784116 -0.701908 -1.287124 7 6 0 -0.647245 0.003233 0.140039 8 1 0 -0.738084 0.131256 1.224288 9 6 0 -1.772783 -0.809532 -0.384427 10 1 0 -1.596243 -1.448600 -1.240804 11 6 0 -3.163820 -0.534457 0.043054 12 1 0 -3.584455 0.313206 -0.511561 13 1 0 -3.209914 -0.267395 1.100519 14 1 0 -3.814212 -1.391221 -0.131987 15 8 0 1.683987 0.331262 0.238720 16 8 0 2.948921 -0.033553 -0.294391 17 1 0 3.018315 0.553551 -1.055631 18 8 0 -0.768142 1.309004 -0.446105 19 8 0 -0.236958 2.282429 0.448252 20 1 0 0.713435 2.115258 0.378605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089394 0.000000 3 H 1.770477 1.090443 0.000000 4 H 1.767401 1.087865 1.770674 0.000000 5 C 2.154405 1.515437 2.151593 2.147774 0.000000 6 H 2.489691 2.164288 3.066493 2.516807 1.095379 7 C 2.827987 2.538425 2.757621 3.475266 1.530208 8 H 3.186429 2.780284 2.550365 3.754070 2.163197 9 C 2.770520 3.052239 3.387072 4.049062 2.496351 10 H 2.560096 3.084365 3.697745 3.925910 2.663047 11 C 3.999567 4.349198 4.444869 5.400441 3.881478 12 H 4.872680 5.142909 5.313955 6.158745 4.405030 13 H 4.307508 4.511943 4.342502 5.597918 4.143492 14 H 4.228428 4.807453 4.931379 5.828072 4.589348 15 O 3.371425 2.431039 2.716092 2.673537 1.429617 16 O 3.842521 2.901886 3.378670 2.575175 2.317000 17 H 4.447721 3.613235 4.196393 3.352243 2.728311 18 O 4.153212 3.795913 4.071857 4.581970 2.441889 19 O 5.008266 4.403551 4.426450 5.098665 3.119633 20 H 4.844540 4.087466 4.162193 4.610261 2.794543 6 7 8 9 10 6 H 0.000000 7 C 2.140750 0.000000 8 H 3.052613 1.095554 0.000000 9 C 2.713701 1.484078 2.131583 0.000000 10 H 2.495156 2.217013 3.051076 1.083031 0.000000 11 C 4.169366 2.575202 2.778971 1.481010 2.222892 12 H 4.551524 3.024545 3.338878 2.135149 2.754768 13 H 4.673534 2.750097 2.506827 2.136428 3.079119 14 H 4.791046 3.471049 3.690526 2.137644 2.480354 15 O 2.050709 2.356265 2.622552 3.693099 4.014575 16 O 2.473580 3.622498 3.990934 4.785889 4.853512 17 H 2.573210 3.894715 4.414397 5.026244 5.033592 18 O 2.675926 1.436391 2.044066 2.345485 2.986918 19 O 3.600054 2.336251 2.341133 3.551385 4.315223 20 H 3.273541 2.523691 2.599683 3.913808 4.545128 11 12 13 14 15 11 C 0.000000 12 H 1.096843 0.000000 13 H 1.091641 1.753905 0.000000 14 H 1.089814 1.761232 1.774044 0.000000 15 O 4.928386 5.321629 5.005133 5.773610 0.000000 16 O 6.142506 6.546176 6.319154 6.899972 1.420336 17 H 6.372571 6.629507 6.641820 7.163706 1.872214 18 O 3.062172 2.987895 3.292314 4.082699 2.727252 19 O 4.082346 4.000602 3.970582 5.160342 2.746086 20 H 4.708151 4.744644 4.646597 5.749408 2.035726 16 17 18 19 20 16 O 0.000000 17 H 0.963842 0.000000 18 O 3.955001 3.908899 0.000000 19 O 4.008132 3.980891 1.424636 0.000000 20 H 3.172965 3.131842 1.877569 0.967494 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 0.207604 -2.692538 0.092150 2 6 0 0.926318 -1.963313 0.464254 3 1 0 0.804164 -1.873706 1.544121 4 1 0 1.929436 -2.328492 0.254851 5 6 0 0.712215 -0.618696 -0.201113 6 1 0 0.785605 -0.704494 -1.290658 7 6 0 -0.644332 0.003710 0.136415 8 1 0 -0.733763 0.134863 1.220407 9 6 0 -1.769945 -0.811503 -0.384076 10 1 0 -1.594084 -1.452957 -1.238808 11 6 0 -3.160606 -0.536283 0.044534 12 1 0 -3.582698 0.309400 -0.511994 13 1 0 -3.205440 -0.266136 1.101269 14 1 0 -3.810550 -1.394082 -0.127067 15 8 0 1.686770 0.333901 0.230869 16 8 0 2.951253 -0.031472 -0.302928 17 1 0 3.019112 0.553435 -1.065995 18 8 0 -0.767100 1.307647 -0.453413 19 8 0 -0.235455 2.284136 0.437323 20 1 0 0.714975 2.117523 0.366842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2565070 1.1148138 0.8023829 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 501.7594663252 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 = 501.7482907051 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000076 -0.000371 Ang= 0.05 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) = -497.835927781 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000067119 0.000010720 0.000029096 2 6 0.000064944 -0.000012496 0.000061354 3 1 0.000002893 -0.000019523 -0.000066211 4 1 -0.000059868 -0.000031596 0.000011748 5 6 -0.000050059 0.000033859 -0.000156429 6 1 0.000039425 0.000074729 0.000157077 7 6 0.000058932 -0.000121735 -0.000117750 8 1 0.000006326 0.000007337 -0.000057546 9 6 -0.000037919 0.000077491 -0.000124257 10 1 0.000008924 -0.000068794 0.000156161 11 6 -0.000130109 -0.000029988 -0.000065523 12 1 0.000050314 -0.000016471 0.000083007 13 1 -0.000001659 -0.000027693 -0.000031535 14 1 0.000025438 0.000076779 0.000002713 15 8 -0.000051719 0.000051423 0.000084593 16 8 0.000174358 0.000104078 -0.000357972 17 1 -0.000077939 -0.000228040 0.000285354 18 8 -0.000065545 0.000062319 0.000131661 19 8 0.000234921 -0.000021635 -0.000049540 20 1 -0.000258778 0.000079235 0.000023996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357972 RMS 0.000107207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369750 RMS 0.000080704 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= -9.57D-06 DEPred=-7.36D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 2.5618D-01 1.6455D-01 Trust test= 1.30D+00 RLast= 5.48D-02 DXMaxT set to 1.65D-01 ITU= 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00119 0.00419 0.00463 0.00682 0.00889 Eigenvalues --- 0.00970 0.01083 0.01522 0.03198 0.04252 Eigenvalues --- 0.04866 0.05352 0.05682 0.05727 0.05999 Eigenvalues --- 0.07147 0.07298 0.07668 0.08754 0.15528 Eigenvalues --- 0.15853 0.15998 0.16000 0.16000 0.16006 Eigenvalues --- 0.16027 0.16290 0.16660 0.17559 0.19021 Eigenvalues --- 0.19956 0.21758 0.23837 0.24712 0.27586 Eigenvalues --- 0.30629 0.32709 0.33347 0.33671 0.33911 Eigenvalues --- 0.33980 0.34091 0.34153 0.34307 0.34556 Eigenvalues --- 0.34566 0.35037 0.35597 0.37624 0.38696 Eigenvalues --- 0.39502 0.43206 0.52036 0.56293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.35640873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63202 -0.14617 -0.18524 -0.17457 -0.12605 Iteration 1 RMS(Cart)= 0.01672233 RMS(Int)= 0.00013189 Iteration 2 RMS(Cart)= 0.00019220 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00006 0.00011 -0.00038 -0.00027 2.05839 R2 2.06064 -0.00007 0.00018 -0.00035 -0.00016 2.06048 R3 2.05577 -0.00005 0.00017 -0.00027 -0.00010 2.05567 R4 2.86376 0.00007 -0.00035 0.00016 -0.00019 2.86357 R5 2.06997 -0.00016 0.00037 -0.00069 -0.00032 2.06964 R6 2.89167 0.00009 0.00015 0.00007 0.00022 2.89190 R7 2.70158 -0.00001 0.00013 -0.00027 -0.00013 2.70145 R8 2.07030 -0.00006 0.00050 -0.00020 0.00031 2.07060 R9 2.80450 0.00005 -0.00008 0.00021 0.00013 2.80463 R10 2.71439 0.00008 -0.00074 -0.00034 -0.00108 2.71331 R11 2.04663 -0.00008 -0.00004 -0.00049 -0.00053 2.04610 R12 2.79870 0.00005 -0.00010 0.00004 -0.00006 2.79864 R13 2.07273 -0.00007 0.00006 -0.00045 -0.00040 2.07234 R14 2.06290 -0.00004 0.00040 -0.00014 0.00026 2.06316 R15 2.05945 -0.00008 0.00002 -0.00047 -0.00044 2.05901 R16 2.68405 0.00014 0.00005 0.00020 0.00025 2.68429 R17 1.82140 -0.00037 0.00073 -0.00110 -0.00036 1.82103 R18 2.69217 0.00001 0.00091 -0.00007 0.00083 2.69300 R19 1.82830 -0.00027 0.00073 -0.00080 -0.00007 1.82823 A1 1.89585 -0.00002 0.00018 -0.00017 0.00001 1.89586 A2 1.89430 -0.00005 0.00032 -0.00051 -0.00019 1.89411 A3 1.92917 0.00004 0.00003 0.00041 0.00044 1.92961 A4 1.89811 -0.00002 0.00001 -0.00008 -0.00007 1.89805 A5 1.92417 0.00000 0.00007 0.00003 0.00011 1.92427 A6 1.92155 0.00005 -0.00060 0.00029 -0.00030 1.92125 A7 1.93666 0.00005 -0.00008 0.00043 0.00035 1.93701 A8 1.97067 -0.00002 0.00030 0.00053 0.00084 1.97150 A9 1.94147 -0.00011 0.00004 -0.00068 -0.00064 1.94083 A10 1.88668 -0.00003 0.00011 0.00007 0.00017 1.88685 A11 1.88292 -0.00004 0.00061 -0.00109 -0.00048 1.88244 A12 1.84071 0.00015 -0.00100 0.00068 -0.00031 1.84040 A13 1.91698 -0.00002 -0.00033 -0.00047 -0.00080 1.91618 A14 1.95152 0.00003 -0.00028 0.00102 0.00074 1.95226 A15 1.93310 0.00014 -0.00018 0.00070 0.00051 1.93362 A16 1.92929 0.00000 -0.00005 -0.00032 -0.00037 1.92892 A17 1.86570 -0.00005 0.00062 -0.00112 -0.00051 1.86519 A18 1.86483 -0.00009 0.00029 0.00012 0.00041 1.86523 A19 2.07028 0.00001 0.00160 0.00096 0.00254 2.07282 A20 2.10437 -0.00001 -0.00162 -0.00057 -0.00221 2.10216 A21 2.08396 0.00001 0.00088 0.00066 0.00153 2.08549 A22 1.93669 -0.00001 0.00019 -0.00003 0.00015 1.93685 A23 1.94411 -0.00001 -0.00037 -0.00042 -0.00080 1.94332 A24 1.94783 0.00004 -0.00017 0.00048 0.00031 1.94814 A25 1.85934 -0.00002 -0.00059 -0.00062 -0.00121 1.85814 A26 1.87284 0.00001 0.00089 0.00062 0.00152 1.87436 A27 1.89939 -0.00001 0.00008 -0.00004 0.00004 1.89943 A28 1.89855 -0.00024 0.00038 -0.00120 -0.00082 1.89773 A29 1.77635 -0.00008 -0.00029 -0.00048 -0.00077 1.77557 A30 1.91090 0.00020 -0.00059 0.00077 0.00018 1.91108 A31 1.77523 0.00005 -0.00099 0.00056 -0.00043 1.77479 D1 -0.99867 -0.00002 0.00076 -0.00020 0.00056 -0.99811 D2 1.12259 -0.00004 0.00105 0.00058 0.00163 1.12423 D3 -3.09502 0.00007 0.00001 0.00134 0.00135 -3.09367 D4 -3.09496 -0.00002 0.00047 -0.00027 0.00019 -3.09477 D5 -0.97370 -0.00003 0.00076 0.00050 0.00127 -0.97243 D6 1.09187 0.00007 -0.00028 0.00127 0.00099 1.09286 D7 1.09400 -0.00003 0.00079 -0.00038 0.00040 1.09441 D8 -3.06792 -0.00004 0.00108 0.00040 0.00148 -3.06644 D9 -1.00235 0.00006 0.00004 0.00116 0.00120 -1.00115 D10 1.02637 -0.00003 -0.00171 -0.00276 -0.00447 1.02191 D11 -1.12216 -0.00003 -0.00121 -0.00272 -0.00393 -1.12610 D12 3.08323 -0.00002 -0.00127 -0.00401 -0.00527 3.07796 D13 -3.10755 0.00001 -0.00153 -0.00181 -0.00334 -3.11088 D14 1.02710 0.00001 -0.00104 -0.00177 -0.00280 1.02430 D15 -1.05069 0.00002 -0.00109 -0.00306 -0.00414 -1.05483 D16 -1.09710 0.00002 -0.00127 -0.00269 -0.00396 -1.10106 D17 3.03754 0.00002 -0.00078 -0.00265 -0.00343 3.03412 D18 0.95976 0.00003 -0.00083 -0.00394 -0.00477 0.95499 D19 1.21714 -0.00002 0.00015 -0.00089 -0.00074 1.21640 D20 -0.91074 0.00001 -0.00018 -0.00028 -0.00046 -0.91120 D21 -2.92377 -0.00001 -0.00010 -0.00019 -0.00029 -2.92406 D22 -0.44124 0.00000 0.02120 0.01619 0.03740 -0.40384 D23 2.93812 -0.00002 0.01707 0.01110 0.02817 2.96629 D24 -2.58278 0.00001 0.02186 0.01631 0.03817 -2.54460 D25 0.79658 -0.00001 0.01773 0.01122 0.02894 0.82553 D26 1.67652 0.00013 0.02099 0.01775 0.03874 1.71525 D27 -1.22731 0.00010 0.01686 0.01265 0.02951 -1.19780 D28 -1.53409 -0.00001 -0.00126 0.00087 -0.00039 -1.53448 D29 0.55382 0.00001 -0.00139 0.00001 -0.00138 0.55245 D30 2.61972 -0.00007 -0.00099 -0.00087 -0.00186 2.61785 D31 1.40124 -0.00004 -0.00993 -0.00838 -0.01831 1.38293 D32 -0.66719 -0.00001 -0.00907 -0.00730 -0.01638 -0.68357 D33 -2.79407 -0.00001 -0.00879 -0.00729 -0.01608 -2.81015 D34 -1.50074 -0.00006 -0.01419 -0.01355 -0.02774 -1.52848 D35 2.71401 -0.00003 -0.01333 -0.01247 -0.02580 2.68821 D36 0.58713 -0.00003 -0.01305 -0.01246 -0.02551 0.56163 D37 1.73054 -0.00005 0.00447 -0.01173 -0.00726 1.72328 D38 1.26477 0.00004 -0.00024 0.00396 0.00372 1.26849 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.061791 0.001800 NO RMS Displacement 0.016717 0.001200 NO Predicted change in Energy=-7.246417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.214969 -2.698215 0.092385 2 6 0 0.931116 -1.966515 0.464164 3 1 0 0.811785 -1.880268 1.544534 4 1 0 1.935255 -2.326462 0.250912 5 6 0 0.709305 -0.621250 -0.197131 6 1 0 0.779584 -0.703641 -1.286971 7 6 0 -0.648002 -0.003653 0.146652 8 1 0 -0.734884 0.120535 1.231834 9 6 0 -1.773676 -0.817803 -0.375565 10 1 0 -1.592764 -1.481299 -1.211861 11 6 0 -3.166295 -0.521909 0.032297 12 1 0 -3.567090 0.330473 -0.529319 13 1 0 -3.221898 -0.250350 1.088299 14 1 0 -3.826199 -1.369981 -0.147937 15 8 0 1.682154 0.333403 0.233921 16 8 0 2.945731 -0.027714 -0.305242 17 1 0 3.005681 0.554376 -1.070878 18 8 0 -0.774783 1.303497 -0.433750 19 8 0 -0.244208 2.275622 0.463082 20 1 0 0.706625 2.113957 0.387230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089253 0.000000 3 H 1.770300 1.090357 0.000000 4 H 1.767121 1.087812 1.770517 0.000000 5 C 2.154523 1.515337 2.151517 2.147428 0.000000 6 H 2.489928 2.164321 3.066417 2.516786 1.095208 7 C 2.829899 2.539144 2.758032 3.475562 1.530325 8 H 3.185265 2.778606 2.548172 3.752286 2.162838 9 C 2.776623 3.056237 3.391198 4.052740 2.497132 10 H 2.539653 3.068299 3.679503 3.911639 2.658737 11 C 4.021550 4.366025 4.467340 5.415720 3.883656 12 H 4.885021 5.147525 5.325673 6.159860 4.393596 13 H 4.335429 4.536771 4.374402 5.622072 4.152621 14 H 4.260633 4.833483 4.963441 5.853912 4.597153 15 O 3.370960 2.430368 2.715803 2.671934 1.429546 16 O 3.840149 2.899932 3.377477 2.571889 2.316371 17 H 4.440788 3.607640 4.192976 3.345470 2.723761 18 O 4.155733 3.795960 4.070278 4.581449 2.441957 19 O 5.008723 4.401943 4.422226 5.096494 3.120406 20 H 4.846200 4.087366 4.159837 4.609277 2.796934 6 7 8 9 10 6 H 0.000000 7 C 2.140855 0.000000 8 H 3.052419 1.095715 0.000000 9 C 2.713454 1.484147 2.131501 0.000000 10 H 2.497685 2.218461 3.045238 1.082750 0.000000 11 C 4.164548 2.573610 2.786285 1.480977 2.223591 12 H 4.531778 3.014905 3.341725 2.135067 2.765203 13 H 4.675387 2.751818 2.518610 2.135942 3.075719 14 H 4.791101 3.471969 3.698869 2.137654 2.476400 15 O 2.050172 2.356024 2.623589 3.693171 4.013541 16 O 2.472420 3.622113 3.991429 4.785602 4.851061 17 H 2.566088 3.891424 4.413902 5.020816 5.030859 18 O 2.678179 1.435820 2.043322 2.345439 3.004935 19 O 3.603726 2.336294 2.340116 3.551320 4.328797 20 H 3.278281 2.525304 2.600968 3.915222 4.557427 11 12 13 14 15 11 C 0.000000 12 H 1.096633 0.000000 13 H 1.091777 1.753054 0.000000 14 H 1.089580 1.761855 1.773988 0.000000 15 O 4.927441 5.304443 5.012032 5.778346 0.000000 16 O 6.141256 6.526511 6.327019 6.905466 1.420467 17 H 6.361500 6.598845 6.640209 7.157482 1.871645 18 O 3.044444 2.958529 3.274057 4.066978 2.724593 19 O 4.068212 3.976181 3.954500 5.147273 2.745104 20 H 4.698221 4.720755 4.638399 5.742014 2.036058 16 17 18 19 20 16 O 0.000000 17 H 0.963650 0.000000 18 O 3.953588 3.906280 0.000000 19 O 4.008913 3.984658 1.425077 0.000000 20 H 3.174880 3.137520 1.877611 0.967457 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 0.230516 -2.695220 0.105664 2 6 0 0.943719 -1.957865 0.471887 3 1 0 0.824448 -1.864378 1.551661 4 1 0 1.949283 -2.315100 0.260798 5 6 0 0.715983 -0.618321 -0.198939 6 1 0 0.786184 -0.708227 -1.288191 7 6 0 -0.643780 -0.003996 0.140979 8 1 0 -0.730760 0.127601 1.225280 9 6 0 -1.766217 -0.826602 -0.374915 10 1 0 -1.582837 -1.495309 -1.206510 11 6 0 -3.159911 -0.533659 0.031401 12 1 0 -3.564514 0.312980 -0.536141 13 1 0 -3.216246 -0.254773 1.085453 14 1 0 -3.816306 -1.385772 -0.142472 15 8 0 1.684969 0.343485 0.224850 16 8 0 2.949846 -0.016164 -0.312242 17 1 0 3.007044 0.560669 -1.082056 18 8 0 -0.776294 1.298413 -0.448724 19 8 0 -0.249470 2.279168 0.440894 20 1 0 0.702006 2.120969 0.365804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2625358 1.1140193 0.8027584 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 501.8576698849 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 = 501.8464905517 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000827 -0.000140 -0.002182 Ang= 0.27 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) = -497.835934041 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000006853 -0.000054136 0.000014169 2 6 -0.000000522 -0.000036180 0.000031927 3 1 -0.000011105 0.000000332 -0.000021003 4 1 -0.000042110 -0.000043314 -0.000002827 5 6 -0.000091420 0.000168502 -0.000011380 6 1 0.000008493 0.000023813 0.000041868 7 6 0.000142264 -0.000284841 -0.000057508 8 1 -0.000020191 0.000041097 -0.000000602 9 6 -0.000036446 0.000116416 -0.000037704 10 1 0.000035014 -0.000038406 0.000038783 11 6 -0.000095636 -0.000081988 -0.000002273 12 1 0.000009857 0.000008999 0.000028161 13 1 -0.000016597 -0.000010540 0.000007623 14 1 -0.000005538 0.000036128 0.000001523 15 8 0.000130069 -0.000068596 0.000063896 16 8 0.000045023 0.000148540 -0.000183939 17 1 0.000056151 -0.000100957 0.000118727 18 8 0.000027869 0.000361767 0.000197526 19 8 0.000099016 -0.000259710 -0.000261210 20 1 -0.000241044 0.000073076 0.000034244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361767 RMS 0.000106985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325677 RMS 0.000079189 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= -6.26D-06 DEPred=-7.25D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.7674D-01 3.0100D-01 Trust test= 8.64D-01 RLast= 1.00D-01 DXMaxT set to 2.77D-01 ITU= 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00105 0.00424 0.00482 0.00689 0.00896 Eigenvalues --- 0.00974 0.01092 0.01488 0.03166 0.04301 Eigenvalues --- 0.04884 0.05350 0.05681 0.05729 0.05967 Eigenvalues --- 0.07145 0.07297 0.07687 0.08771 0.15619 Eigenvalues --- 0.15983 0.15998 0.16000 0.16002 0.16029 Eigenvalues --- 0.16054 0.16273 0.16822 0.17536 0.19068 Eigenvalues --- 0.20088 0.22010 0.24592 0.25274 0.27269 Eigenvalues --- 0.30773 0.32814 0.33333 0.33717 0.33928 Eigenvalues --- 0.33978 0.34032 0.34102 0.34197 0.34341 Eigenvalues --- 0.34813 0.35108 0.35693 0.37798 0.38903 Eigenvalues --- 0.40200 0.44233 0.52184 0.54529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.78493041D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94620 0.22775 -0.27737 0.14830 -0.04488 Iteration 1 RMS(Cart)= 0.00263526 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 0.00003 0.00004 -0.00002 0.00002 2.05841 R2 2.06048 -0.00002 0.00003 -0.00008 -0.00004 2.06043 R3 2.05567 -0.00002 0.00004 -0.00011 -0.00007 2.05560 R4 2.86357 0.00012 0.00000 0.00039 0.00039 2.86396 R5 2.06964 -0.00004 0.00006 -0.00014 -0.00008 2.06956 R6 2.89190 0.00006 0.00017 -0.00025 -0.00008 2.89182 R7 2.70145 0.00014 0.00002 0.00021 0.00023 2.70168 R8 2.07060 0.00001 0.00005 0.00006 0.00011 2.07071 R9 2.80463 0.00006 0.00006 0.00009 0.00015 2.80478 R10 2.71331 0.00018 -0.00001 0.00012 0.00011 2.71342 R11 2.04610 0.00000 0.00003 -0.00009 -0.00006 2.04604 R12 2.79864 0.00010 0.00004 0.00019 0.00024 2.79888 R13 2.07234 -0.00001 0.00003 -0.00010 -0.00006 2.07227 R14 2.06316 0.00001 0.00005 0.00002 0.00006 2.06322 R15 2.05901 -0.00002 0.00003 -0.00014 -0.00011 2.05889 R16 2.68429 0.00010 -0.00002 0.00008 0.00007 2.68436 R17 1.82103 -0.00015 0.00009 -0.00034 -0.00025 1.82079 R18 2.69300 -0.00033 0.00001 -0.00087 -0.00086 2.69214 R19 1.82823 -0.00025 0.00008 -0.00052 -0.00044 1.82779 A1 1.89586 -0.00002 0.00001 -0.00021 -0.00019 1.89567 A2 1.89411 -0.00006 0.00002 -0.00038 -0.00036 1.89375 A3 1.92961 0.00006 -0.00003 0.00051 0.00048 1.93009 A4 1.89805 -0.00001 0.00000 0.00000 0.00000 1.89804 A5 1.92427 -0.00003 0.00000 -0.00013 -0.00013 1.92414 A6 1.92125 0.00005 0.00000 0.00019 0.00019 1.92144 A7 1.93701 0.00006 -0.00015 0.00022 0.00007 1.93708 A8 1.97150 -0.00016 -0.00007 -0.00031 -0.00038 1.97112 A9 1.94083 -0.00005 0.00000 0.00004 0.00003 1.94087 A10 1.88685 0.00000 0.00000 -0.00020 -0.00020 1.88665 A11 1.88244 -0.00004 0.00004 -0.00004 0.00001 1.88244 A12 1.84040 0.00020 0.00021 0.00029 0.00050 1.84090 A13 1.91618 -0.00001 -0.00002 -0.00008 -0.00010 1.91607 A14 1.95226 -0.00003 -0.00013 0.00050 0.00037 1.95263 A15 1.93362 0.00015 0.00017 0.00023 0.00040 1.93402 A16 1.92892 0.00000 -0.00012 -0.00006 -0.00018 1.92873 A17 1.86519 -0.00003 0.00008 -0.00038 -0.00030 1.86490 A18 1.86523 -0.00010 0.00005 -0.00026 -0.00021 1.86502 A19 2.07282 -0.00008 0.00009 0.00006 0.00015 2.07297 A20 2.10216 0.00010 -0.00008 0.00023 0.00014 2.10230 A21 2.08549 -0.00001 0.00006 0.00032 0.00038 2.08587 A22 1.93685 0.00000 0.00002 0.00000 0.00001 1.93686 A23 1.94332 0.00001 -0.00001 -0.00004 -0.00005 1.94326 A24 1.94814 0.00003 0.00001 0.00019 0.00021 1.94835 A25 1.85814 -0.00001 -0.00005 -0.00024 -0.00029 1.85785 A26 1.87436 -0.00001 0.00004 0.00015 0.00019 1.87455 A27 1.89943 -0.00002 0.00000 -0.00008 -0.00009 1.89934 A28 1.89773 0.00013 0.00017 0.00008 0.00025 1.89798 A29 1.77557 0.00011 0.00010 0.00047 0.00056 1.77614 A30 1.91108 0.00015 0.00009 0.00002 0.00011 1.91120 A31 1.77479 0.00006 -0.00012 0.00048 0.00036 1.77515 D1 -0.99811 0.00000 -0.00012 0.00003 -0.00009 -0.99821 D2 1.12423 -0.00007 -0.00029 -0.00029 -0.00058 1.12365 D3 -3.09367 0.00005 -0.00007 -0.00009 -0.00017 -3.09384 D4 -3.09477 0.00001 -0.00012 0.00004 -0.00008 -3.09484 D5 -0.97243 -0.00006 -0.00028 -0.00027 -0.00056 -0.97298 D6 1.09286 0.00006 -0.00007 -0.00008 -0.00015 1.09271 D7 1.09441 0.00000 -0.00012 0.00001 -0.00011 1.09430 D8 -3.06644 -0.00007 -0.00028 -0.00031 -0.00059 -3.06703 D9 -1.00115 0.00005 -0.00007 -0.00012 -0.00018 -1.00134 D10 1.02191 0.00001 0.00273 -0.00007 0.00266 1.02456 D11 -1.12610 0.00002 0.00299 -0.00028 0.00271 -1.12338 D12 3.07796 0.00006 0.00291 -0.00044 0.00247 3.08043 D13 -3.11088 -0.00003 0.00248 -0.00014 0.00234 -3.10854 D14 1.02430 -0.00001 0.00275 -0.00035 0.00240 1.02670 D15 -1.05483 0.00002 0.00266 -0.00051 0.00216 -1.05267 D16 -1.10106 0.00002 0.00263 -0.00013 0.00250 -1.09856 D17 3.03412 0.00004 0.00290 -0.00034 0.00256 3.03668 D18 0.95499 0.00007 0.00282 -0.00050 0.00232 0.95731 D19 1.21640 0.00006 -0.00015 0.00152 0.00137 1.21777 D20 -0.91120 0.00004 0.00001 0.00125 0.00126 -0.90994 D21 -2.92406 -0.00004 -0.00011 0.00135 0.00124 -2.92282 D22 -0.40384 -0.00003 0.00136 0.00387 0.00523 -0.39861 D23 2.96629 -0.00007 0.00103 0.00080 0.00182 2.96812 D24 -2.54460 -0.00001 0.00157 0.00366 0.00523 -2.53937 D25 0.82553 -0.00004 0.00124 0.00059 0.00183 0.82736 D26 1.71525 0.00008 0.00151 0.00429 0.00580 1.72106 D27 -1.19780 0.00005 0.00118 0.00122 0.00240 -1.19540 D28 -1.53448 -0.00005 -0.00046 -0.00008 -0.00055 -1.53502 D29 0.55245 0.00001 -0.00035 -0.00027 -0.00063 0.55182 D30 2.61785 -0.00004 -0.00043 -0.00067 -0.00110 2.61675 D31 1.38293 -0.00001 -0.00056 -0.00247 -0.00304 1.37989 D32 -0.68357 0.00000 -0.00050 -0.00215 -0.00265 -0.68622 D33 -2.81015 0.00000 -0.00050 -0.00215 -0.00265 -2.81280 D34 -1.52848 -0.00004 -0.00090 -0.00553 -0.00644 -1.53491 D35 2.68821 -0.00002 -0.00084 -0.00521 -0.00605 2.68216 D36 0.56163 -0.00003 -0.00084 -0.00521 -0.00605 0.55558 D37 1.72328 0.00004 -0.00023 0.00541 0.00518 1.72847 D38 1.26849 0.00002 -0.00162 0.00208 0.00046 1.26895 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010279 0.001800 NO RMS Displacement 0.002635 0.001200 NO Predicted change in Energy=-1.370077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.214005 -2.698697 0.090246 2 6 0 0.930434 -1.967570 0.462646 3 1 0 0.810907 -1.882255 1.543045 4 1 0 1.934264 -2.328222 0.249313 5 6 0 0.709754 -0.621246 -0.197339 6 1 0 0.780267 -0.702430 -1.287210 7 6 0 -0.647572 -0.003831 0.146516 8 1 0 -0.733824 0.121417 1.231684 9 6 0 -1.773628 -0.818685 -0.374002 10 1 0 -1.592274 -1.486738 -1.206522 11 6 0 -3.166370 -0.521148 0.032692 12 1 0 -3.565541 0.331944 -0.528938 13 1 0 -3.222522 -0.249563 1.088693 14 1 0 -3.827251 -1.368271 -0.148059 15 8 0 1.683172 0.332373 0.235109 16 8 0 2.946529 -0.027704 -0.305353 17 1 0 3.008814 0.559064 -1.067057 18 8 0 -0.775602 1.302866 -0.434772 19 8 0 -0.245992 2.275873 0.460949 20 1 0 0.704837 2.115627 0.385013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089265 0.000000 3 H 1.770168 1.090334 0.000000 4 H 1.766874 1.087776 1.770469 0.000000 5 C 2.155058 1.515542 2.151584 2.147717 0.000000 6 H 2.490607 2.164516 3.066476 2.517104 1.095163 7 C 2.829803 2.538959 2.757886 3.475520 1.530285 8 H 3.186582 2.779395 2.549086 3.752928 2.162769 9 C 2.775006 3.054810 3.389111 4.051627 2.497474 10 H 2.532409 3.062903 3.673123 3.906919 2.658356 11 C 4.021439 4.365868 4.466825 5.415617 3.884234 12 H 4.883968 5.146338 5.324387 6.158735 4.392799 13 H 4.336458 4.537678 4.375005 5.622973 4.153892 14 H 4.261287 4.834013 4.963519 5.854439 4.598357 15 O 3.371472 2.430664 2.715902 2.672455 1.429666 16 O 3.841535 2.901301 3.378878 2.573853 2.316705 17 H 4.445595 3.611584 4.195649 3.350210 2.726760 18 O 4.155415 3.796271 4.071090 4.582155 2.442307 19 O 5.009527 4.403497 4.424703 5.098626 3.120912 20 H 4.848249 4.090161 4.163574 4.612775 2.798148 6 7 8 9 10 6 H 0.000000 7 C 2.140639 0.000000 8 H 3.052216 1.095772 0.000000 9 C 2.714746 1.484226 2.131481 0.000000 10 H 2.500120 2.218600 3.044330 1.082716 0.000000 11 C 4.165448 2.573891 2.787069 1.481101 2.223915 12 H 4.531110 3.013889 3.341068 2.135160 2.767763 13 H 4.676786 2.752898 2.520256 2.136041 3.075113 14 H 4.792727 3.472582 3.700291 2.137864 2.475783 15 O 2.050246 2.356534 2.622886 3.693970 4.014475 16 O 2.472244 3.622475 3.991205 4.786465 4.851970 17 H 2.570264 3.893427 4.413964 5.024964 5.037337 18 O 2.677423 1.435878 2.043195 2.345363 3.007398 19 O 3.602715 2.336062 2.339593 3.550648 4.330147 20 H 3.277723 2.525470 2.600667 3.915237 4.559248 11 12 13 14 15 11 C 0.000000 12 H 1.096600 0.000000 13 H 1.091810 1.752867 0.000000 14 H 1.089519 1.761900 1.773911 0.000000 15 O 4.928238 5.304033 5.013291 5.779599 0.000000 16 O 6.142093 6.525826 6.328489 6.906950 1.420502 17 H 6.364684 6.600250 6.643093 7.161771 1.871991 18 O 3.043242 2.955558 3.273897 4.065678 2.726933 19 O 4.066367 3.972172 3.953684 5.145492 2.747702 20 H 4.697123 4.717305 4.638258 5.741214 2.039511 16 17 18 19 20 16 O 0.000000 17 H 0.963519 0.000000 18 O 3.954924 3.908302 0.000000 19 O 4.010720 3.984469 1.424621 0.000000 20 H 3.177366 3.136830 1.877319 0.967223 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 0.230485 -2.695458 0.102712 2 6 0 0.943687 -1.958578 0.469931 3 1 0 0.824063 -1.866478 1.549762 4 1 0 1.949087 -2.316110 0.258751 5 6 0 0.716721 -0.617778 -0.199106 6 1 0 0.787312 -0.706034 -1.288423 7 6 0 -0.643302 -0.004210 0.140956 8 1 0 -0.729832 0.128005 1.225275 9 6 0 -1.765785 -0.827678 -0.373688 10 1 0 -1.581622 -1.500535 -1.201710 11 6 0 -3.159756 -0.533712 0.031393 12 1 0 -3.562946 0.313729 -0.535893 13 1 0 -3.216858 -0.255226 1.085543 14 1 0 -3.816832 -1.385033 -0.143411 15 8 0 1.685915 0.343161 0.226573 16 8 0 2.950750 -0.014838 -0.311810 17 1 0 3.010167 0.567024 -1.077495 18 8 0 -0.777417 1.297919 -0.449146 19 8 0 -0.251991 2.279374 0.439797 20 1 0 0.699535 2.122933 0.364667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2623786 1.1137633 0.8024452 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 501.8122025468 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 = 501.8010227944 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000058 -0.000179 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835935590 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000002595 -0.000010345 -0.000002094 2 6 0.000013668 0.000015788 0.000021775 3 1 -0.000003129 0.000002702 -0.000001267 4 1 0.000001128 -0.000019585 -0.000006511 5 6 -0.000059330 0.000053771 -0.000083571 6 1 0.000029641 0.000009688 0.000035113 7 6 0.000038067 -0.000215669 0.000016966 8 1 -0.000015755 0.000034273 -0.000007997 9 6 -0.000016291 0.000051243 -0.000004658 10 1 0.000009235 -0.000013983 0.000013222 11 6 -0.000013034 -0.000038610 -0.000010618 12 1 0.000005464 0.000014911 0.000015734 13 1 -0.000005592 -0.000012215 0.000013623 14 1 0.000003434 0.000011252 -0.000008182 15 8 -0.000008674 0.000027296 0.000042610 16 8 0.000055664 -0.000025684 -0.000054376 17 1 -0.000032754 -0.000024698 0.000035634 18 8 0.000013840 0.000173939 0.000051526 19 8 0.000025588 -0.000063837 -0.000095739 20 1 -0.000043765 0.000029761 0.000028808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215669 RMS 0.000047602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136874 RMS 0.000029099 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= -1.55D-06 DEPred=-1.37D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 4.6542D-01 5.4660D-02 Trust test= 1.13D+00 RLast= 1.82D-02 DXMaxT set to 2.77D-01 ITU= 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00109 0.00429 0.00497 0.00709 0.00830 Eigenvalues --- 0.00957 0.01098 0.01493 0.03150 0.04411 Eigenvalues --- 0.04941 0.05342 0.05678 0.05725 0.05947 Eigenvalues --- 0.07144 0.07294 0.07699 0.08744 0.15548 Eigenvalues --- 0.15897 0.15998 0.15999 0.16004 0.16031 Eigenvalues --- 0.16104 0.16489 0.16962 0.17419 0.19172 Eigenvalues --- 0.19830 0.21683 0.24527 0.26417 0.27409 Eigenvalues --- 0.30687 0.32820 0.33347 0.33722 0.33938 Eigenvalues --- 0.33958 0.34062 0.34155 0.34191 0.34373 Eigenvalues --- 0.34681 0.35023 0.35657 0.37722 0.38279 Eigenvalues --- 0.39843 0.42568 0.52028 0.53112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.72065375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13541 -0.07099 -0.13569 0.04264 0.02863 Iteration 1 RMS(Cart)= 0.00112537 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00000 0.00001 0.00000 0.00001 2.05843 R2 2.06043 0.00000 0.00000 -0.00001 -0.00001 2.06042 R3 2.05560 0.00001 0.00000 0.00000 0.00000 2.05560 R4 2.86396 0.00002 0.00014 -0.00006 0.00008 2.86404 R5 2.06956 -0.00003 -0.00001 -0.00011 -0.00011 2.06944 R6 2.89182 -0.00001 0.00008 -0.00024 -0.00016 2.89166 R7 2.70168 0.00000 0.00000 0.00007 0.00007 2.70175 R8 2.07071 0.00000 0.00005 -0.00003 0.00002 2.07073 R9 2.80478 0.00000 0.00008 -0.00010 -0.00002 2.80476 R10 2.71342 0.00014 -0.00001 0.00038 0.00037 2.71379 R11 2.04604 0.00000 -0.00001 -0.00002 -0.00002 2.04601 R12 2.79888 0.00001 0.00009 -0.00006 0.00002 2.79890 R13 2.07227 0.00000 0.00000 -0.00002 -0.00002 2.07225 R14 2.06322 0.00001 0.00003 0.00002 0.00005 2.06327 R15 2.05889 -0.00001 -0.00001 -0.00005 -0.00006 2.05883 R16 2.68436 0.00004 -0.00008 0.00024 0.00016 2.68452 R17 1.82079 -0.00005 -0.00005 -0.00007 -0.00011 1.82067 R18 2.69214 -0.00007 -0.00024 -0.00006 -0.00031 2.69184 R19 1.82779 -0.00005 -0.00008 -0.00009 -0.00016 1.82762 A1 1.89567 0.00000 -0.00005 0.00001 -0.00004 1.89562 A2 1.89375 -0.00002 -0.00010 -0.00006 -0.00016 1.89359 A3 1.93009 0.00001 0.00012 0.00001 0.00013 1.93022 A4 1.89804 0.00000 -0.00002 0.00007 0.00005 1.89809 A5 1.92414 -0.00001 -0.00001 -0.00008 -0.00009 1.92405 A6 1.92144 0.00002 0.00006 0.00005 0.00012 1.92155 A7 1.93708 0.00002 -0.00001 0.00010 0.00009 1.93717 A8 1.97112 -0.00004 -0.00001 -0.00022 -0.00023 1.97089 A9 1.94087 -0.00003 -0.00004 -0.00021 -0.00025 1.94062 A10 1.88665 0.00001 -0.00003 0.00026 0.00023 1.88688 A11 1.88244 -0.00002 -0.00004 -0.00008 -0.00012 1.88232 A12 1.84090 0.00006 0.00013 0.00017 0.00030 1.84120 A13 1.91607 0.00001 -0.00006 0.00019 0.00013 1.91620 A14 1.95263 -0.00001 0.00011 -0.00003 0.00008 1.95272 A15 1.93402 0.00001 0.00016 -0.00013 0.00003 1.93405 A16 1.92873 0.00000 -0.00011 0.00015 0.00005 1.92878 A17 1.86490 -0.00002 -0.00009 -0.00018 -0.00027 1.86462 A18 1.86502 0.00000 -0.00002 -0.00002 -0.00004 1.86498 A19 2.07297 -0.00003 0.00005 -0.00003 0.00002 2.07298 A20 2.10230 0.00004 0.00000 0.00017 0.00017 2.10248 A21 2.08587 -0.00001 0.00009 0.00010 0.00018 2.08605 A22 1.93686 0.00000 0.00001 0.00002 0.00003 1.93689 A23 1.94326 0.00000 -0.00001 -0.00001 -0.00003 1.94324 A24 1.94835 0.00000 0.00007 -0.00006 0.00001 1.94836 A25 1.85785 0.00000 -0.00009 -0.00002 -0.00011 1.85774 A26 1.87455 0.00000 0.00003 0.00010 0.00014 1.87468 A27 1.89934 0.00000 -0.00002 -0.00002 -0.00004 1.89930 A28 1.89798 -0.00010 0.00000 -0.00031 -0.00031 1.89768 A29 1.77614 -0.00005 0.00011 -0.00031 -0.00021 1.77593 A30 1.91120 0.00009 0.00011 0.00021 0.00032 1.91152 A31 1.77515 0.00006 0.00010 0.00037 0.00047 1.77562 D1 -0.99821 -0.00001 -0.00006 -0.00036 -0.00042 -0.99862 D2 1.12365 -0.00001 -0.00012 -0.00010 -0.00022 1.12343 D3 -3.09384 0.00002 0.00002 -0.00018 -0.00016 -3.09400 D4 -3.09484 -0.00001 -0.00006 -0.00032 -0.00038 -3.09523 D5 -0.97298 -0.00001 -0.00012 -0.00007 -0.00019 -0.97317 D6 1.09271 0.00002 0.00002 -0.00014 -0.00013 1.09259 D7 1.09430 -0.00001 -0.00007 -0.00039 -0.00046 1.09384 D8 -3.06703 -0.00001 -0.00012 -0.00014 -0.00026 -3.06729 D9 -1.00134 0.00002 0.00001 -0.00021 -0.00020 -1.00154 D10 1.02456 -0.00001 0.00049 -0.00004 0.00044 1.02501 D11 -1.12338 -0.00001 0.00059 -0.00035 0.00023 -1.12315 D12 3.08043 -0.00001 0.00043 -0.00023 0.00021 3.08064 D13 -3.10854 0.00000 0.00045 0.00012 0.00057 -3.10797 D14 1.02670 0.00000 0.00055 -0.00019 0.00036 1.02706 D15 -1.05267 0.00000 0.00039 -0.00006 0.00033 -1.05234 D16 -1.09856 0.00002 0.00045 0.00023 0.00068 -1.09788 D17 3.03668 0.00001 0.00055 -0.00008 0.00047 3.03715 D18 0.95731 0.00001 0.00040 0.00005 0.00044 0.95775 D19 1.21777 0.00001 0.00000 0.00044 0.00044 1.21821 D20 -0.90994 0.00001 0.00006 0.00050 0.00056 -0.90938 D21 -2.92282 -0.00002 0.00005 0.00015 0.00021 -2.92261 D22 -0.39861 0.00000 0.00145 -0.00031 0.00114 -0.39747 D23 2.96812 -0.00002 0.00075 -0.00151 -0.00076 2.96735 D24 -2.53937 -0.00002 0.00153 -0.00064 0.00089 -2.53848 D25 0.82736 -0.00003 0.00082 -0.00184 -0.00102 0.82634 D26 1.72106 0.00001 0.00170 -0.00049 0.00120 1.72226 D27 -1.19540 -0.00001 0.00100 -0.00170 -0.00070 -1.19610 D28 -1.53502 -0.00001 -0.00023 0.00011 -0.00012 -1.53514 D29 0.55182 0.00000 -0.00027 0.00015 -0.00011 0.55171 D30 2.61675 -0.00001 -0.00044 0.00023 -0.00021 2.61654 D31 1.37989 -0.00001 -0.00084 -0.00145 -0.00229 1.37760 D32 -0.68622 -0.00001 -0.00073 -0.00143 -0.00216 -0.68838 D33 -2.81280 -0.00001 -0.00074 -0.00135 -0.00209 -2.81490 D34 -1.53491 -0.00002 -0.00154 -0.00265 -0.00419 -1.53911 D35 2.68216 -0.00002 -0.00143 -0.00263 -0.00406 2.67810 D36 0.55558 -0.00002 -0.00144 -0.00255 -0.00399 0.55158 D37 1.72847 -0.00002 -0.00107 -0.00006 -0.00113 1.72734 D38 1.26895 0.00000 0.00060 -0.00045 0.00015 1.26910 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005875 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-3.405263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.213503 -2.698402 0.090259 2 6 0 0.930057 -1.967388 0.462661 3 1 0 0.810367 -1.881933 1.543026 4 1 0 1.933768 -2.328476 0.249492 5 6 0 0.709871 -0.620965 -0.197383 6 1 0 0.780895 -0.701998 -1.287172 7 6 0 -0.647436 -0.003586 0.146232 8 1 0 -0.733863 0.122010 1.231356 9 6 0 -1.773483 -0.818428 -0.374298 10 1 0 -1.591861 -1.487355 -1.206041 11 6 0 -3.166248 -0.521589 0.032875 12 1 0 -3.565082 0.333093 -0.526549 13 1 0 -3.222518 -0.252672 1.089579 14 1 0 -3.827269 -1.368086 -0.150086 15 8 0 1.683575 0.332195 0.235556 16 8 0 2.946742 -0.028365 -0.305250 17 1 0 3.008589 0.557980 -1.067239 18 8 0 -0.775464 1.303253 -0.435222 19 8 0 -0.246308 2.276567 0.460176 20 1 0 0.704574 2.116949 0.384682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089272 0.000000 3 H 1.770141 1.090329 0.000000 4 H 1.766780 1.087778 1.770497 0.000000 5 C 2.155194 1.515584 2.151549 2.147839 0.000000 6 H 2.490959 2.164573 3.066453 2.517117 1.095103 7 C 2.829555 2.538726 2.757609 3.475397 1.530199 8 H 3.186586 2.779407 2.549033 3.753024 2.162793 9 C 2.774568 3.054462 3.388724 4.051304 2.497466 10 H 2.531080 3.061873 3.672023 3.905908 2.658194 11 C 4.020512 4.365176 4.465932 5.414972 3.884223 12 H 4.883454 5.145583 5.322972 6.158209 4.392471 13 H 4.334337 4.536205 4.373129 5.621565 4.153986 14 H 4.260909 4.833919 4.963701 5.854191 4.598485 15 O 3.371460 2.430525 2.715572 2.672445 1.429703 16 O 3.841369 2.901124 3.378748 2.573784 2.316549 17 H 4.444810 3.610869 4.195097 3.349724 2.725925 18 O 4.155409 3.796326 4.071085 4.582382 2.442417 19 O 5.009848 4.403975 4.425183 5.099366 3.121274 20 H 4.849272 4.091300 4.164614 4.614217 2.799108 6 7 8 9 10 6 H 0.000000 7 C 2.140690 0.000000 8 H 3.052288 1.095781 0.000000 9 C 2.715095 1.484217 2.131515 0.000000 10 H 2.500668 2.218592 3.044194 1.082703 0.000000 11 C 4.165934 2.574022 2.786947 1.481113 2.224030 12 H 4.531830 3.013080 3.339250 2.135184 2.769358 13 H 4.677409 2.753724 2.520693 2.136052 3.074631 14 H 4.792892 3.472896 3.701071 2.137857 2.475139 15 O 2.050143 2.356764 2.622937 3.694199 4.014654 16 O 2.471608 3.622508 3.991318 4.786386 4.851700 17 H 2.568762 3.892864 4.413565 5.024230 5.036547 18 O 2.677518 1.436073 2.043170 2.345481 3.008015 19 O 3.602807 2.336356 2.339774 3.550718 4.330577 20 H 3.278321 2.526155 2.601103 3.915770 4.560156 11 12 13 14 15 11 C 0.000000 12 H 1.096589 0.000000 13 H 1.091837 1.752810 0.000000 14 H 1.089486 1.761953 1.773878 0.000000 15 O 4.928570 5.303697 5.014097 5.780058 0.000000 16 O 6.142169 6.525602 6.328952 6.906964 1.420587 17 H 6.364301 6.599703 6.643472 7.160996 1.871875 18 O 3.043847 2.954914 3.276277 4.065816 2.727594 19 O 4.066733 3.970514 3.956137 5.145794 2.748724 20 H 4.697756 4.716190 4.640478 5.741868 2.041085 16 17 18 19 20 16 O 0.000000 17 H 0.963459 0.000000 18 O 3.955366 3.908189 0.000000 19 O 4.011752 3.985084 1.424459 0.000000 20 H 3.178946 3.137985 1.877461 0.967136 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 0.230135 -2.695222 0.102411 2 6 0 0.943413 -1.958455 0.469730 3 1 0 0.823635 -1.866386 1.549542 4 1 0 1.948719 -2.316315 0.258647 5 6 0 0.716829 -0.617472 -0.199163 6 1 0 0.787918 -0.705406 -1.288412 7 6 0 -0.643216 -0.004094 0.140774 8 1 0 -0.729915 0.128299 1.225068 9 6 0 -1.765637 -0.827558 -0.373986 10 1 0 -1.581165 -1.501145 -1.201329 11 6 0 -3.159642 -0.534453 0.031645 12 1 0 -3.562575 0.314650 -0.533312 13 1 0 -3.216854 -0.258792 1.086560 14 1 0 -3.816801 -1.385185 -0.145489 15 8 0 1.686245 0.343022 0.227138 16 8 0 2.950910 -0.015288 -0.311659 17 1 0 3.009836 0.566267 -1.077541 18 8 0 -0.777439 1.298253 -0.449297 19 8 0 -0.252527 2.279918 0.439458 20 1 0 0.699060 2.124191 0.364727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2618278 1.1137453 0.8023618 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 501.7937371660 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 = 501.7825570595 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000019 -0.000020 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835936051 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000002116 -0.000001015 -0.000002873 2 6 0.000007486 -0.000008838 0.000000905 3 1 0.000001149 0.000001192 0.000001280 4 1 0.000004923 -0.000003034 -0.000001944 5 6 -0.000020422 0.000010976 -0.000003878 6 1 0.000005490 0.000001245 0.000002393 7 6 0.000003560 -0.000074678 0.000014787 8 1 -0.000005244 0.000016468 -0.000007820 9 6 0.000000481 0.000022609 0.000015982 10 1 0.000001802 0.000000410 0.000002055 11 6 0.000006510 -0.000022212 -0.000011898 12 1 0.000004072 0.000017137 0.000011694 13 1 -0.000003168 -0.000011501 0.000013087 14 1 -0.000000752 0.000005870 -0.000010141 15 8 -0.000014638 0.000017449 0.000006085 16 8 0.000006351 -0.000018878 0.000010047 17 1 -0.000002172 0.000010150 -0.000012810 18 8 0.000013803 0.000069789 -0.000020447 19 8 -0.000029941 -0.000017124 -0.000000898 20 1 0.000022826 -0.000016015 -0.000005607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074678 RMS 0.000017370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046629 RMS 0.000012121 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= -4.61D-07 DEPred=-3.41D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.71D-03 DXMaxT set to 2.77D-01 ITU= 0 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00101 0.00388 0.00431 0.00539 0.00762 Eigenvalues --- 0.01022 0.01118 0.01489 0.03159 0.04404 Eigenvalues --- 0.04862 0.05374 0.05677 0.05733 0.05902 Eigenvalues --- 0.07139 0.07290 0.07726 0.08772 0.15562 Eigenvalues --- 0.15967 0.15999 0.16000 0.16005 0.16039 Eigenvalues --- 0.16251 0.16789 0.16968 0.17712 0.19281 Eigenvalues --- 0.20143 0.21584 0.24734 0.26124 0.28666 Eigenvalues --- 0.30680 0.32908 0.33354 0.33632 0.33884 Eigenvalues --- 0.33978 0.34075 0.34172 0.34311 0.34440 Eigenvalues --- 0.34635 0.34969 0.35611 0.37267 0.38556 Eigenvalues --- 0.40327 0.45761 0.52422 0.56916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.17912940D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58040 -0.53444 -0.05912 0.02467 -0.01151 Iteration 1 RMS(Cart)= 0.00192099 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 0.00000 0.00001 0.00001 0.00002 2.05844 R2 2.06042 0.00000 -0.00001 0.00000 -0.00001 2.06041 R3 2.05560 0.00001 0.00000 0.00001 0.00001 2.05561 R4 2.86404 0.00001 0.00006 0.00007 0.00013 2.86417 R5 2.06944 0.00000 -0.00007 -0.00004 -0.00011 2.06934 R6 2.89166 -0.00002 -0.00011 -0.00004 -0.00014 2.89152 R7 2.70175 0.00000 0.00006 0.00006 0.00011 2.70186 R8 2.07073 -0.00001 0.00001 -0.00002 -0.00001 2.07071 R9 2.80476 -0.00002 -0.00001 -0.00009 -0.00010 2.80467 R10 2.71379 0.00005 0.00023 0.00022 0.00044 2.71423 R11 2.04601 0.00000 -0.00001 -0.00002 -0.00004 2.04598 R12 2.79890 -0.00001 0.00002 -0.00002 0.00000 2.79890 R13 2.07225 0.00001 -0.00001 0.00001 -0.00001 2.07224 R14 2.06327 0.00001 0.00003 0.00004 0.00007 2.06334 R15 2.05883 0.00000 -0.00004 -0.00003 -0.00007 2.05876 R16 2.68452 0.00001 0.00011 0.00010 0.00021 2.68473 R17 1.82067 0.00002 -0.00007 0.00000 -0.00007 1.82060 R18 2.69184 -0.00003 -0.00021 -0.00013 -0.00034 2.69150 R19 1.82762 0.00003 -0.00011 0.00002 -0.00009 1.82754 A1 1.89562 0.00000 -0.00003 0.00000 -0.00003 1.89559 A2 1.89359 0.00000 -0.00010 -0.00002 -0.00013 1.89346 A3 1.93022 0.00000 0.00009 0.00003 0.00012 1.93034 A4 1.89809 0.00000 0.00003 -0.00001 0.00002 1.89812 A5 1.92405 0.00000 -0.00006 -0.00005 -0.00011 1.92393 A6 1.92155 0.00000 0.00007 0.00005 0.00012 1.92167 A7 1.93717 0.00000 0.00005 0.00001 0.00007 1.93724 A8 1.97089 0.00001 -0.00016 0.00005 -0.00011 1.97078 A9 1.94062 0.00000 -0.00013 -0.00006 -0.00020 1.94042 A10 1.88688 0.00000 0.00012 0.00003 0.00015 1.88703 A11 1.88232 0.00000 -0.00007 -0.00010 -0.00016 1.88216 A12 1.84120 -0.00001 0.00020 0.00006 0.00026 1.84146 A13 1.91620 0.00000 0.00008 0.00005 0.00013 1.91633 A14 1.95272 0.00002 0.00005 0.00011 0.00016 1.95288 A15 1.93405 -0.00002 0.00002 -0.00003 0.00000 1.93404 A16 1.92878 0.00000 0.00003 0.00007 0.00010 1.92888 A17 1.86462 0.00000 -0.00016 -0.00014 -0.00030 1.86432 A18 1.86498 0.00001 -0.00003 -0.00008 -0.00011 1.86487 A19 2.07298 -0.00001 0.00000 -0.00008 -0.00008 2.07290 A20 2.10248 0.00001 0.00012 0.00006 0.00018 2.10266 A21 2.08605 0.00000 0.00011 0.00006 0.00017 2.08622 A22 1.93689 0.00000 0.00002 0.00001 0.00003 1.93692 A23 1.94324 0.00000 -0.00001 -0.00003 -0.00004 1.94319 A24 1.94836 0.00000 0.00001 0.00003 0.00004 1.94840 A25 1.85774 0.00000 -0.00006 -0.00007 -0.00014 1.85761 A26 1.87468 0.00000 0.00008 0.00009 0.00017 1.87485 A27 1.89930 0.00000 -0.00003 -0.00003 -0.00006 1.89924 A28 1.89768 -0.00002 -0.00016 -0.00004 -0.00020 1.89748 A29 1.77593 0.00000 -0.00009 0.00001 -0.00008 1.77585 A30 1.91152 -0.00005 0.00018 -0.00017 0.00001 1.91153 A31 1.77562 -0.00002 0.00029 -0.00021 0.00007 1.77570 D1 -0.99862 0.00000 -0.00025 -0.00026 -0.00051 -0.99913 D2 1.12343 0.00000 -0.00016 -0.00018 -0.00034 1.12309 D3 -3.09400 0.00000 -0.00011 -0.00010 -0.00022 -3.09421 D4 -3.09523 0.00000 -0.00022 -0.00025 -0.00047 -3.09570 D5 -0.97317 0.00000 -0.00014 -0.00016 -0.00030 -0.97347 D6 1.09259 0.00000 -0.00009 -0.00009 -0.00018 1.09241 D7 1.09384 0.00000 -0.00027 -0.00024 -0.00051 1.09333 D8 -3.06729 0.00001 -0.00019 -0.00016 -0.00034 -3.06763 D9 -1.00154 0.00000 -0.00014 -0.00008 -0.00022 -1.00175 D10 1.02501 0.00000 0.00044 -0.00027 0.00017 1.02518 D11 -1.12315 -0.00001 0.00031 -0.00047 -0.00016 -1.12331 D12 3.08064 -0.00001 0.00030 -0.00043 -0.00013 3.08051 D13 -3.10797 0.00001 0.00049 -0.00020 0.00029 -3.10768 D14 1.02706 0.00000 0.00036 -0.00040 -0.00004 1.02702 D15 -1.05234 -0.00001 0.00035 -0.00036 -0.00001 -1.05235 D16 -1.09788 0.00000 0.00057 -0.00027 0.00030 -1.09758 D17 3.03715 -0.00001 0.00044 -0.00047 -0.00003 3.03712 D18 0.95775 -0.00001 0.00043 -0.00042 0.00000 0.95776 D19 1.21821 -0.00001 0.00034 0.00001 0.00035 1.21856 D20 -0.90938 0.00000 0.00040 0.00009 0.00049 -0.90888 D21 -2.92261 0.00000 0.00019 0.00008 0.00027 -2.92234 D22 -0.39747 0.00000 0.00065 -0.00090 -0.00025 -0.39772 D23 2.96735 0.00000 -0.00055 -0.00110 -0.00165 2.96570 D24 -2.53848 -0.00001 0.00049 -0.00109 -0.00059 -2.53908 D25 0.82634 -0.00001 -0.00070 -0.00129 -0.00200 0.82434 D26 1.72226 -0.00002 0.00069 -0.00091 -0.00022 1.72204 D27 -1.19610 -0.00002 -0.00051 -0.00112 -0.00162 -1.19773 D28 -1.53514 0.00001 -0.00006 0.00022 0.00016 -1.53498 D29 0.55171 0.00000 -0.00006 0.00018 0.00012 0.55183 D30 2.61654 0.00000 -0.00012 0.00015 0.00003 2.61657 D31 1.37760 -0.00002 -0.00134 -0.00283 -0.00417 1.37343 D32 -0.68838 -0.00002 -0.00126 -0.00273 -0.00398 -0.69237 D33 -2.81490 -0.00001 -0.00122 -0.00269 -0.00391 -2.81880 D34 -1.53911 -0.00002 -0.00253 -0.00302 -0.00554 -1.54465 D35 2.67810 -0.00001 -0.00245 -0.00291 -0.00536 2.67273 D36 0.55158 -0.00001 -0.00241 -0.00288 -0.00528 0.54630 D37 1.72734 0.00000 -0.00019 0.00028 0.00009 1.72743 D38 1.26910 -0.00001 -0.00002 0.00012 0.00010 1.26919 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010957 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-2.585824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.213000 -2.698149 0.091178 2 6 0 0.929696 -1.967082 0.463226 3 1 0 0.809955 -1.881057 1.543534 4 1 0 1.933291 -2.328633 0.250283 5 6 0 0.709870 -0.620800 -0.197383 6 1 0 0.781380 -0.702113 -1.287062 7 6 0 -0.647442 -0.003303 0.145668 8 1 0 -0.734209 0.122837 1.230694 9 6 0 -1.773492 -0.817964 -0.374993 10 1 0 -1.591781 -1.486852 -1.206724 11 6 0 -3.166188 -0.522289 0.033268 12 1 0 -3.564342 0.335443 -0.521950 13 1 0 -3.222522 -0.258470 1.091292 14 1 0 -3.827658 -1.367474 -0.153870 15 8 0 1.683807 0.332193 0.235591 16 8 0 2.946892 -0.028895 -0.305343 17 1 0 3.008865 0.557460 -1.067269 18 8 0 -0.775221 1.303648 -0.436169 19 8 0 -0.246170 2.276969 0.458997 20 1 0 0.704677 2.117338 0.383686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089280 0.000000 3 H 1.770123 1.090323 0.000000 4 H 1.766708 1.087781 1.770511 0.000000 5 C 2.155348 1.515653 2.151525 2.147989 0.000000 6 H 2.491337 2.164637 3.066431 2.517120 1.095046 7 C 2.829404 2.538629 2.757535 3.475383 1.530125 8 H 3.186482 2.779452 2.549099 3.753195 2.162815 9 C 2.774628 3.054556 3.388970 4.051337 2.497500 10 H 2.531605 3.062221 3.672554 3.906097 2.658272 11 C 4.019531 4.364465 4.465072 5.414301 3.884164 12 H 4.883331 5.144762 5.321050 6.157728 4.391883 13 H 4.330713 4.533734 4.370147 5.619189 4.153995 14 H 4.261181 4.834538 4.965119 5.854545 4.598758 15 O 3.371514 2.430467 2.715292 2.672537 1.429761 16 O 3.841394 2.901094 3.378661 2.573889 2.316522 17 H 4.444980 3.610910 4.194980 3.349975 2.725871 18 O 4.155605 3.796489 4.071161 4.582654 2.442543 19 O 5.009783 4.403935 4.425019 5.099527 3.121204 20 H 4.849353 4.091388 4.164552 4.614537 2.799120 6 7 8 9 10 6 H 0.000000 7 C 2.140697 0.000000 8 H 3.052319 1.095775 0.000000 9 C 2.715264 1.484167 2.131537 0.000000 10 H 2.500832 2.218481 3.044263 1.082684 0.000000 11 C 4.166401 2.574114 2.786492 1.481115 2.224122 12 H 4.532904 3.011440 3.335658 2.135202 2.771403 13 H 4.678100 2.755060 2.521216 2.136051 3.073942 14 H 4.792709 3.473394 3.702360 2.137862 2.474247 15 O 2.050034 2.356982 2.623140 3.694401 4.014807 16 O 2.471121 3.622609 3.991608 4.786388 4.851564 17 H 2.568370 3.892846 4.413631 5.024140 5.036328 18 O 2.677704 1.436308 2.043142 2.345533 3.007892 19 O 3.602709 2.336414 2.339654 3.550615 4.330317 20 H 3.278200 2.526261 2.601125 3.915727 4.559968 11 12 13 14 15 11 C 0.000000 12 H 1.096585 0.000000 13 H 1.091874 1.752747 0.000000 14 H 1.089450 1.762028 1.773840 0.000000 15 O 4.928846 5.302542 5.015294 5.780727 0.000000 16 O 6.142299 6.525016 6.329689 6.907189 1.420696 17 H 6.364614 6.599524 6.644947 7.160846 1.871889 18 O 3.044854 2.953638 3.280645 4.065951 2.727968 19 O 4.067382 3.967625 3.960671 5.146322 2.748977 20 H 4.698300 4.713794 4.644143 5.742382 2.041414 16 17 18 19 20 16 O 0.000000 17 H 0.963423 0.000000 18 O 3.955617 3.908246 0.000000 19 O 4.012090 3.985154 1.424280 0.000000 20 H 3.179403 3.138116 1.877326 0.967090 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 0.229308 -2.695091 0.102435 2 6 0 0.942808 -1.958498 0.469695 3 1 0 0.823003 -1.866296 1.549487 4 1 0 1.947961 -2.316835 0.258675 5 6 0 0.716710 -0.617357 -0.199201 6 1 0 0.788260 -0.705122 -1.288377 7 6 0 -0.643272 -0.003867 0.140447 8 1 0 -0.730284 0.128626 1.224696 9 6 0 -1.765790 -0.826824 -0.374770 10 1 0 -1.581310 -1.500045 -1.202384 11 6 0 -3.159684 -0.534902 0.032100 12 1 0 -3.561872 0.317555 -0.528310 13 1 0 -3.216892 -0.264763 1.088482 14 1 0 -3.817388 -1.384210 -0.149562 15 8 0 1.686465 0.342696 0.227520 16 8 0 2.951005 -0.016047 -0.311572 17 1 0 3.010103 0.565830 -1.077149 18 8 0 -0.777124 1.298849 -0.449464 19 8 0 -0.252203 2.280096 0.439460 20 1 0 0.699332 2.124292 0.364831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2614571 1.1137081 0.8023239 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 501.7809875960 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 = 501.7698077522 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000014 0.000070 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835936469 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000008649 0.000010877 -0.000006336 2 6 -0.000005507 -0.000007948 -0.000016153 3 1 0.000003731 -0.000001663 0.000005247 4 1 0.000007173 0.000013377 -0.000000833 5 6 0.000032210 -0.000034858 0.000037761 6 1 -0.000012340 -0.000008988 -0.000027033 7 6 -0.000037192 0.000078221 0.000007567 8 1 0.000001173 -0.000002561 -0.000004042 9 6 0.000013280 -0.000028653 0.000021790 10 1 -0.000003324 0.000004443 -0.000011378 11 6 0.000016011 -0.000006676 -0.000009317 12 1 0.000006670 0.000017990 0.000008202 13 1 -0.000002378 -0.000010588 0.000013240 14 1 -0.000000185 0.000003157 -0.000009494 15 8 0.000000761 -0.000000486 -0.000029409 16 8 -0.000048116 -0.000015525 0.000066038 17 1 0.000002891 0.000032180 -0.000039878 18 8 -0.000002350 -0.000073011 -0.000063429 19 8 -0.000029230 0.000047748 0.000062482 20 1 0.000065371 -0.000017035 -0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078221 RMS 0.000028089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067948 RMS 0.000020825 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= -4.17D-07 DEPred=-2.59D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.22D-02 DXMaxT set to 2.77D-01 ITU= 0 0 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00081 0.00185 0.00430 0.00513 0.00761 Eigenvalues --- 0.01047 0.01135 0.01492 0.03195 0.04432 Eigenvalues --- 0.04889 0.05382 0.05678 0.05730 0.06061 Eigenvalues --- 0.07138 0.07287 0.07750 0.08796 0.15576 Eigenvalues --- 0.15994 0.15999 0.16005 0.16040 0.16065 Eigenvalues --- 0.16330 0.16886 0.17087 0.17743 0.19498 Eigenvalues --- 0.20398 0.22308 0.24900 0.26566 0.29466 Eigenvalues --- 0.30746 0.32898 0.33349 0.33744 0.33903 Eigenvalues --- 0.33976 0.34087 0.34188 0.34333 0.34488 Eigenvalues --- 0.34746 0.35215 0.35643 0.37926 0.40172 Eigenvalues --- 0.42236 0.47958 0.52599 0.66954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.34880383D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05569 -0.96298 -0.17628 0.07249 0.01108 Iteration 1 RMS(Cart)= 0.00378707 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 0.00000 0.00002 0.00002 0.00004 2.05848 R2 2.06041 0.00001 -0.00001 0.00001 0.00001 2.06042 R3 2.05561 0.00000 0.00001 0.00000 0.00001 2.05562 R4 2.86417 -0.00002 0.00011 0.00002 0.00013 2.86430 R5 2.06934 0.00003 -0.00011 0.00005 -0.00007 2.06927 R6 2.89152 -0.00002 -0.00016 -0.00005 -0.00020 2.89131 R7 2.70186 -0.00002 0.00011 0.00003 0.00014 2.70199 R8 2.07071 0.00000 -0.00002 0.00000 -0.00003 2.07069 R9 2.80467 -0.00001 -0.00012 0.00000 -0.00012 2.80455 R10 2.71423 -0.00004 0.00050 0.00007 0.00058 2.71481 R11 2.04598 0.00001 -0.00003 0.00001 -0.00001 2.04596 R12 2.79890 -0.00002 -0.00001 0.00002 0.00001 2.79891 R13 2.07224 0.00001 0.00000 0.00001 0.00001 2.07226 R14 2.06334 0.00001 0.00007 0.00007 0.00015 2.06349 R15 2.05876 0.00000 -0.00006 -0.00004 -0.00011 2.05866 R16 2.68473 -0.00005 0.00022 -0.00007 0.00016 2.68488 R17 1.82060 0.00005 -0.00006 0.00003 -0.00003 1.82058 R18 2.69150 0.00007 -0.00032 0.00008 -0.00024 2.69126 R19 1.82754 0.00007 -0.00007 0.00002 -0.00005 1.82749 A1 1.89559 0.00001 -0.00002 0.00001 -0.00002 1.89557 A2 1.89346 0.00002 -0.00012 0.00004 -0.00008 1.89339 A3 1.93034 -0.00002 0.00010 -0.00001 0.00009 1.93043 A4 1.89812 0.00000 0.00003 0.00000 0.00003 1.89814 A5 1.92393 0.00001 -0.00012 0.00001 -0.00011 1.92383 A6 1.92167 -0.00002 0.00013 -0.00004 0.00009 1.92176 A7 1.93724 -0.00002 0.00007 -0.00001 0.00005 1.93729 A8 1.97078 0.00004 -0.00011 -0.00003 -0.00015 1.97063 A9 1.94042 0.00003 -0.00023 0.00009 -0.00013 1.94029 A10 1.88703 0.00000 0.00020 -0.00006 0.00014 1.88717 A11 1.88216 0.00001 -0.00018 0.00010 -0.00008 1.88208 A12 1.84146 -0.00006 0.00026 -0.00008 0.00018 1.84164 A13 1.91633 0.00000 0.00016 0.00003 0.00019 1.91652 A14 1.95288 0.00000 0.00014 -0.00005 0.00009 1.95297 A15 1.93404 -0.00004 -0.00004 -0.00010 -0.00014 1.93390 A16 1.92888 0.00000 0.00013 0.00005 0.00018 1.92906 A17 1.86432 0.00001 -0.00032 0.00000 -0.00031 1.86401 A18 1.86487 0.00003 -0.00010 0.00007 -0.00004 1.86484 A19 2.07290 0.00001 -0.00012 -0.00004 -0.00016 2.07274 A20 2.10266 -0.00002 0.00022 -0.00007 0.00015 2.10281 A21 2.08622 0.00001 0.00015 0.00011 0.00025 2.08647 A22 1.93692 0.00000 0.00003 -0.00004 -0.00001 1.93691 A23 1.94319 0.00000 -0.00004 -0.00002 -0.00005 1.94314 A24 1.94840 0.00000 0.00003 0.00007 0.00010 1.94850 A25 1.85761 0.00000 -0.00012 -0.00011 -0.00023 1.85737 A26 1.87485 0.00001 0.00016 0.00015 0.00031 1.87516 A27 1.89924 0.00000 -0.00006 -0.00006 -0.00012 1.89912 A28 1.89748 0.00002 -0.00025 0.00000 -0.00025 1.89723 A29 1.77585 0.00000 -0.00014 -0.00002 -0.00016 1.77569 A30 1.91153 -0.00006 0.00003 -0.00002 0.00001 1.91154 A31 1.77570 -0.00001 0.00009 0.00018 0.00028 1.77597 D1 -0.99913 0.00000 -0.00057 -0.00011 -0.00068 -0.99981 D2 1.12309 0.00001 -0.00035 -0.00022 -0.00056 1.12253 D3 -3.09421 -0.00002 -0.00024 -0.00028 -0.00052 -3.09474 D4 -3.09570 0.00000 -0.00053 -0.00011 -0.00064 -3.09634 D5 -0.97347 0.00001 -0.00031 -0.00022 -0.00053 -0.97401 D6 1.09241 -0.00002 -0.00020 -0.00029 -0.00049 1.09191 D7 1.09333 0.00001 -0.00057 -0.00009 -0.00066 1.09267 D8 -3.06763 0.00002 -0.00035 -0.00020 -0.00055 -3.06818 D9 -1.00175 -0.00002 -0.00025 -0.00026 -0.00051 -1.00226 D10 1.02518 0.00001 0.00005 0.00026 0.00031 1.02548 D11 -1.12331 0.00000 -0.00033 0.00020 -0.00013 -1.12343 D12 3.08051 -0.00001 -0.00026 0.00022 -0.00004 3.08047 D13 -3.10768 0.00001 0.00020 0.00018 0.00038 -3.10730 D14 1.02702 0.00000 -0.00018 0.00012 -0.00006 1.02696 D15 -1.05235 -0.00001 -0.00011 0.00014 0.00003 -1.05232 D16 -1.09758 -0.00001 0.00022 0.00022 0.00044 -1.09714 D17 3.03712 -0.00001 -0.00016 0.00016 0.00000 3.03713 D18 0.95776 -0.00002 -0.00010 0.00018 0.00009 0.95784 D19 1.21856 -0.00001 0.00030 0.00015 0.00045 1.21901 D20 -0.90888 -0.00001 0.00047 0.00004 0.00052 -0.90837 D21 -2.92234 0.00001 0.00020 0.00011 0.00031 -2.92203 D22 -0.39772 0.00000 -0.00101 -0.00099 -0.00200 -0.39971 D23 2.96570 0.00001 -0.00227 -0.00096 -0.00324 2.96247 D24 -2.53908 -0.00001 -0.00141 -0.00103 -0.00244 -2.54151 D25 0.82434 0.00000 -0.00267 -0.00100 -0.00368 0.82066 D26 1.72204 -0.00003 -0.00104 -0.00110 -0.00214 1.71990 D27 -1.19773 -0.00002 -0.00231 -0.00107 -0.00338 -1.20111 D28 -1.53498 0.00001 0.00020 0.00001 0.00022 -1.53477 D29 0.55183 0.00000 0.00018 0.00000 0.00018 0.55201 D30 2.61657 0.00002 0.00012 0.00009 0.00022 2.61678 D31 1.37343 -0.00002 -0.00415 -0.00415 -0.00830 1.36513 D32 -0.69237 -0.00002 -0.00400 -0.00397 -0.00797 -0.70034 D33 -2.81880 -0.00002 -0.00392 -0.00394 -0.00785 -2.82666 D34 -1.54465 -0.00001 -0.00540 -0.00411 -0.00950 -1.55416 D35 2.67273 -0.00001 -0.00525 -0.00392 -0.00917 2.66356 D36 0.54630 -0.00001 -0.00516 -0.00389 -0.00905 0.53725 D37 1.72743 0.00000 -0.00036 0.00034 -0.00002 1.72741 D38 1.26919 0.00000 0.00004 -0.00039 -0.00036 1.26884 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.021582 0.001800 NO RMS Displacement 0.003787 0.001200 NO Predicted change in Energy=-3.408536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.211882 -2.697580 0.092877 2 6 0 0.928899 -1.966510 0.464357 3 1 0 0.809055 -1.879459 1.544575 4 1 0 1.932317 -2.328822 0.251846 5 6 0 0.709819 -0.620575 -0.197367 6 1 0 0.782045 -0.702599 -1.286910 7 6 0 -0.647479 -0.002688 0.144555 8 1 0 -0.734854 0.124539 1.229391 9 6 0 -1.773423 -0.817303 -0.376236 10 1 0 -1.591725 -1.485241 -1.208723 11 6 0 -3.165939 -0.523800 0.034213 12 1 0 -3.562696 0.339826 -0.512823 13 1 0 -3.222355 -0.269891 1.094735 14 1 0 -3.828376 -1.366324 -0.161004 15 8 0 1.683923 0.332364 0.235593 16 8 0 2.946996 -0.029525 -0.305050 17 1 0 3.009203 0.556549 -1.067155 18 8 0 -0.774574 1.304189 -0.438354 19 8 0 -0.245568 2.277852 0.456264 20 1 0 0.705255 2.117801 0.381869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.770131 1.090327 0.000000 4 H 1.766678 1.087786 1.770535 0.000000 5 C 2.155489 1.515723 2.151511 2.148116 0.000000 6 H 2.491756 2.164710 3.066437 2.517041 1.095010 7 C 2.829066 2.538471 2.757502 3.475307 1.530017 8 H 3.186271 2.779539 2.549315 3.753448 2.162849 9 C 2.774337 3.054475 3.389231 4.051134 2.497436 10 H 2.533165 3.063390 3.674208 3.906886 2.658494 11 C 4.017267 4.362813 4.463136 5.412733 3.883876 12 H 4.882637 5.142810 5.316985 6.156425 4.390475 13 H 4.323352 4.528665 4.364096 5.614295 4.153854 14 H 4.261500 4.835594 4.967703 5.855120 4.599204 15 O 3.371621 2.430476 2.714957 2.672803 1.429833 16 O 3.841577 2.901140 3.378486 2.574195 2.316441 17 H 4.445226 3.610958 4.194749 3.350346 2.725677 18 O 4.155653 3.796601 4.071303 4.582838 2.442583 19 O 5.009614 4.403867 4.424917 5.099649 3.121038 20 H 4.849209 4.091261 4.164223 4.614656 2.798971 6 7 8 9 10 6 H 0.000000 7 C 2.140679 0.000000 8 H 3.052361 1.095760 0.000000 9 C 2.715309 1.484106 2.131603 0.000000 10 H 2.500685 2.218316 3.044671 1.082677 0.000000 11 C 4.167003 2.574174 2.785492 1.481119 2.224277 12 H 4.534605 3.007982 3.328416 2.135205 2.774865 13 H 4.679176 2.757577 2.522176 2.136076 3.072775 14 H 4.792095 3.474331 3.704828 2.137892 2.472744 15 O 2.050011 2.357112 2.623224 3.694496 4.014922 16 O 2.470646 3.622584 3.991775 4.786232 4.851363 17 H 2.567874 3.892596 4.413470 5.023778 5.035622 18 O 2.677743 1.436615 2.043165 2.345694 3.007012 19 O 3.602462 2.336570 2.339633 3.550687 4.329571 20 H 3.278014 2.526397 2.601019 3.915789 4.559388 11 12 13 14 15 11 C 0.000000 12 H 1.096592 0.000000 13 H 1.091952 1.752663 0.000000 14 H 1.089394 1.762189 1.773783 0.000000 15 O 4.928968 5.299735 5.017210 5.781718 0.000000 16 O 6.142262 6.523472 6.330724 6.907492 1.420779 17 H 6.364946 6.598796 6.647487 7.160379 1.871838 18 O 3.046881 2.951129 3.289334 4.066235 2.728159 19 O 4.068900 3.962123 3.969874 5.147577 2.748919 20 H 4.699475 4.709255 4.651384 5.743488 2.041317 16 17 18 19 20 16 O 0.000000 17 H 0.963409 0.000000 18 O 3.955585 3.907854 0.000000 19 O 4.011988 3.984623 1.424152 0.000000 20 H 3.179350 3.137730 1.877399 0.967065 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 0.227001 -2.694833 0.102065 2 6 0 0.941148 -1.958871 0.469391 3 1 0 0.821351 -1.866603 1.549181 4 1 0 1.945966 -2.318179 0.258401 5 6 0 0.716292 -0.617365 -0.199352 6 1 0 0.788447 -0.704852 -1.288474 7 6 0 -0.643405 -0.003258 0.139836 8 1 0 -0.730896 0.129344 1.224019 9 6 0 -1.766188 -0.825232 -0.376196 10 1 0 -1.582058 -1.496811 -1.205211 11 6 0 -3.159744 -0.535283 0.033248 12 1 0 -3.560251 0.323801 -0.518189 13 1 0 -3.216806 -0.276004 1.092435 14 1 0 -3.818787 -1.381541 -0.157251 15 8 0 1.686634 0.341841 0.228179 16 8 0 2.950982 -0.017711 -0.311043 17 1 0 3.010494 0.564576 -1.076260 18 8 0 -0.776087 1.299985 -0.449923 19 8 0 -0.250750 2.280530 0.439327 20 1 0 0.700694 2.123994 0.365403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2607172 1.1138077 0.8023237 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 501.7699433578 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 = 501.7587635673 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 0.000021 0.000229 Ang= -0.03 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) = -497.835937090 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000008355 0.000027003 -0.000008518 2 6 -0.000007112 -0.000003205 -0.000032328 3 1 0.000005826 -0.000005176 0.000002394 4 1 0.000007702 0.000024174 0.000003126 5 6 0.000074115 -0.000074433 0.000092500 6 1 -0.000023972 -0.000011995 -0.000042423 7 6 -0.000074904 0.000262637 -0.000012629 8 1 0.000005823 -0.000026562 -0.000003285 9 6 0.000012111 -0.000073265 0.000021857 10 1 -0.000008906 0.000013924 -0.000017515 11 6 0.000018363 0.000010704 -0.000006450 12 1 0.000012961 0.000013508 0.000006534 13 1 0.000000779 -0.000011315 0.000007259 14 1 0.000002840 0.000003558 -0.000006399 15 8 0.000008784 -0.000052616 -0.000070314 16 8 -0.000085269 0.000010694 0.000096772 17 1 0.000018045 0.000036814 -0.000052360 18 8 0.000004975 -0.000214867 -0.000077687 19 8 -0.000047929 0.000106518 0.000125671 20 1 0.000084120 -0.000036103 -0.000026206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262637 RMS 0.000061603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140929 RMS 0.000034554 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= -6.21D-07 DEPred=-3.41D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 2.25D-02 DXMaxT set to 2.77D-01 ITU= 0 0 0 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00052 0.00130 0.00431 0.00518 0.00761 Eigenvalues --- 0.01046 0.01147 0.01506 0.03181 0.04454 Eigenvalues --- 0.04948 0.05407 0.05677 0.05729 0.06181 Eigenvalues --- 0.07136 0.07288 0.07757 0.08781 0.15593 Eigenvalues --- 0.15992 0.16003 0.16005 0.16039 0.16079 Eigenvalues --- 0.16350 0.16955 0.17219 0.17946 0.19549 Eigenvalues --- 0.20427 0.22651 0.24858 0.26449 0.30136 Eigenvalues --- 0.30986 0.33032 0.33345 0.33837 0.33902 Eigenvalues --- 0.33981 0.34094 0.34193 0.34325 0.34452 Eigenvalues --- 0.34813 0.35355 0.35660 0.38275 0.40307 Eigenvalues --- 0.43035 0.50127 0.52788 0.74254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.47752221D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.49744 -1.45638 -0.61175 0.52025 0.05043 Iteration 1 RMS(Cart)= 0.00721934 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00005941 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 -0.00001 0.00005 -0.00002 0.00003 2.05851 R2 2.06042 0.00000 0.00002 0.00000 0.00002 2.06043 R3 2.05562 0.00000 0.00002 0.00000 0.00002 2.05563 R4 2.86430 -0.00005 0.00014 -0.00008 0.00006 2.86436 R5 2.06927 0.00004 -0.00004 0.00002 -0.00001 2.06926 R6 2.89131 0.00001 -0.00022 0.00007 -0.00014 2.89117 R7 2.70199 -0.00005 0.00016 -0.00011 0.00005 2.70204 R8 2.07069 -0.00001 -0.00006 -0.00002 -0.00008 2.07061 R9 2.80455 -0.00001 -0.00018 0.00008 -0.00009 2.80446 R10 2.71481 -0.00014 0.00067 -0.00013 0.00054 2.71535 R11 2.04596 0.00000 -0.00001 0.00000 0.00000 2.04596 R12 2.79891 -0.00003 -0.00001 -0.00001 -0.00002 2.79889 R13 2.07226 0.00000 0.00004 -0.00001 0.00003 2.07229 R14 2.06349 0.00000 0.00019 0.00006 0.00025 2.06374 R15 2.05866 0.00000 -0.00012 -0.00007 -0.00019 2.05847 R16 2.68488 -0.00009 0.00015 -0.00011 0.00004 2.68493 R17 1.82058 0.00007 0.00003 -0.00001 0.00002 1.82060 R18 2.69126 0.00012 -0.00016 -0.00003 -0.00018 2.69108 R19 1.82749 0.00009 0.00004 -0.00003 0.00002 1.82750 A1 1.89557 0.00001 0.00001 0.00001 0.00002 1.89559 A2 1.89339 0.00003 -0.00001 0.00005 0.00003 1.89342 A3 1.93043 -0.00003 0.00004 -0.00010 -0.00006 1.93037 A4 1.89814 0.00000 0.00001 0.00000 0.00001 1.89815 A5 1.92383 0.00002 -0.00010 0.00003 -0.00008 1.92375 A6 1.92176 -0.00002 0.00006 0.00002 0.00008 1.92184 A7 1.93729 -0.00003 0.00003 -0.00003 0.00000 1.93729 A8 1.97063 0.00006 -0.00008 0.00003 -0.00005 1.97058 A9 1.94029 0.00003 -0.00006 -0.00003 -0.00009 1.94020 A10 1.88717 -0.00001 0.00009 0.00000 0.00009 1.88727 A11 1.88208 0.00002 -0.00006 -0.00001 -0.00007 1.88201 A12 1.84164 -0.00007 0.00008 0.00004 0.00012 1.84176 A13 1.91652 0.00000 0.00022 -0.00001 0.00022 1.91674 A14 1.95297 -0.00001 0.00008 -0.00006 0.00002 1.95299 A15 1.93390 -0.00004 -0.00025 -0.00004 -0.00029 1.93361 A16 1.92906 0.00000 0.00026 -0.00004 0.00022 1.92928 A17 1.86401 0.00002 -0.00031 0.00012 -0.00019 1.86382 A18 1.86484 0.00003 -0.00003 0.00004 0.00000 1.86484 A19 2.07274 0.00003 -0.00027 -0.00007 -0.00033 2.07241 A20 2.10281 -0.00005 0.00012 -0.00012 0.00001 2.10282 A21 2.08647 0.00002 0.00026 0.00011 0.00037 2.08684 A22 1.93691 -0.00001 -0.00003 -0.00010 -0.00013 1.93678 A23 1.94314 0.00000 -0.00006 -0.00004 -0.00010 1.94304 A24 1.94850 0.00000 0.00013 0.00008 0.00021 1.94871 A25 1.85737 0.00000 -0.00028 -0.00008 -0.00035 1.85702 A26 1.87516 0.00001 0.00038 0.00020 0.00058 1.87573 A27 1.89912 0.00000 -0.00015 -0.00007 -0.00021 1.89891 A28 1.89723 0.00007 -0.00022 0.00014 -0.00008 1.89716 A29 1.77569 0.00003 -0.00015 0.00014 0.00000 1.77569 A30 1.91154 -0.00007 -0.00017 0.00012 -0.00006 1.91149 A31 1.77597 -0.00006 0.00013 -0.00012 0.00001 1.77598 D1 -0.99981 0.00001 -0.00079 0.00004 -0.00075 -1.00055 D2 1.12253 0.00002 -0.00070 0.00004 -0.00066 1.12187 D3 -3.09474 -0.00002 -0.00069 0.00010 -0.00060 -3.09533 D4 -3.09634 0.00001 -0.00076 0.00008 -0.00068 -3.09702 D5 -0.97401 0.00001 -0.00067 0.00008 -0.00060 -0.97460 D6 1.09191 -0.00002 -0.00066 0.00013 -0.00053 1.09138 D7 1.09267 0.00001 -0.00075 0.00005 -0.00070 1.09197 D8 -3.06818 0.00002 -0.00066 0.00005 -0.00061 -3.06879 D9 -1.00226 -0.00002 -0.00065 0.00010 -0.00055 -1.00281 D10 1.02548 0.00000 0.00008 0.00004 0.00012 1.02560 D11 -1.12343 0.00001 -0.00046 0.00013 -0.00033 -1.12376 D12 3.08047 0.00000 -0.00031 0.00016 -0.00015 3.08031 D13 -3.10730 0.00000 0.00013 0.00002 0.00015 -3.10716 D14 1.02696 0.00000 -0.00041 0.00012 -0.00030 1.02667 D15 -1.05232 0.00000 -0.00026 0.00014 -0.00012 -1.05244 D16 -1.09714 -0.00002 0.00015 0.00002 0.00017 -1.09697 D17 3.03713 -0.00001 -0.00040 0.00012 -0.00027 3.03685 D18 0.95784 -0.00002 -0.00024 0.00014 -0.00010 0.95775 D19 1.21901 -0.00002 0.00036 -0.00034 0.00002 1.21903 D20 -0.90837 -0.00002 0.00041 -0.00028 0.00013 -0.90824 D21 -2.92203 0.00002 0.00029 -0.00030 -0.00001 -2.92204 D22 -0.39971 -0.00001 -0.00391 -0.00204 -0.00596 -0.40567 D23 2.96247 0.00001 -0.00457 -0.00169 -0.00626 2.95620 D24 -2.54151 0.00000 -0.00444 -0.00197 -0.00641 -2.54792 D25 0.82066 0.00002 -0.00510 -0.00161 -0.00671 0.81395 D26 1.71990 -0.00004 -0.00419 -0.00211 -0.00630 1.71359 D27 -1.20111 -0.00002 -0.00485 -0.00176 -0.00661 -1.20772 D28 -1.53477 0.00000 0.00043 -0.00019 0.00024 -1.53453 D29 0.55201 -0.00001 0.00037 -0.00015 0.00023 0.55224 D30 2.61678 0.00002 0.00050 -0.00012 0.00039 2.61717 D31 1.36513 -0.00002 -0.01114 -0.00451 -0.01566 1.34947 D32 -0.70034 -0.00002 -0.01073 -0.00433 -0.01506 -0.71541 D33 -2.82666 -0.00002 -0.01059 -0.00428 -0.01487 -2.84153 D34 -1.55416 -0.00001 -0.01174 -0.00413 -0.01587 -1.57003 D35 2.66356 0.00000 -0.01133 -0.00395 -0.01528 2.64828 D36 0.53725 0.00000 -0.01119 -0.00390 -0.01509 0.52216 D37 1.72741 0.00001 0.00035 -0.00060 -0.00025 1.72716 D38 1.26884 0.00000 -0.00064 0.00044 -0.00020 1.26864 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.040833 0.001800 NO RMS Displacement 0.007221 0.001200 NO Predicted change in Energy=-3.726670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.210213 -2.696500 0.095950 2 6 0 0.927610 -1.965364 0.466606 3 1 0 0.807344 -1.876490 1.546638 4 1 0 1.930878 -2.328712 0.255115 5 6 0 0.709653 -0.620286 -0.197299 6 1 0 0.782977 -0.703908 -1.286640 7 6 0 -0.647693 -0.001490 0.142449 8 1 0 -0.736208 0.127522 1.226941 9 6 0 -1.773390 -0.816201 -0.378585 10 1 0 -1.592078 -1.480916 -1.213730 11 6 0 -3.165436 -0.526675 0.036217 12 1 0 -3.559455 0.347877 -0.495248 13 1 0 -3.221789 -0.291499 1.101186 14 1 0 -3.829859 -1.363871 -0.174031 15 8 0 1.683813 0.332830 0.235226 16 8 0 2.947189 -0.030476 -0.303819 17 1 0 3.010252 0.554337 -1.066835 18 8 0 -0.773374 1.304896 -0.442565 19 8 0 -0.244505 2.279347 0.451124 20 1 0 0.706268 2.118383 0.377957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089314 0.000000 3 H 1.770163 1.090335 0.000000 4 H 1.766717 1.087795 1.770555 0.000000 5 C 2.155482 1.515754 2.151490 2.148207 0.000000 6 H 2.491995 2.164731 3.066432 2.516878 1.095003 7 C 2.828647 2.538397 2.757626 3.475297 1.529942 8 H 3.185900 2.779671 2.549671 3.753783 2.162912 9 C 2.774057 3.054558 3.389821 4.051034 2.497349 10 H 2.537944 3.067091 3.678768 3.909921 2.659282 11 C 4.013318 4.359827 4.459412 5.409961 3.883247 12 H 4.881409 5.139067 5.309053 6.153937 4.387641 13 H 4.309660 4.519074 4.352532 5.605003 4.153360 14 H 4.262743 4.837947 4.972638 5.856721 4.600069 15 O 3.371608 2.430448 2.714608 2.673060 1.429858 16 O 3.841684 2.901042 3.378002 2.574332 2.316417 17 H 4.445248 3.610780 4.194278 3.350309 2.725544 18 O 4.155552 3.796648 4.071463 4.582886 2.442509 19 O 5.009189 4.403597 4.424649 5.099502 3.120695 20 H 4.848578 4.090702 4.163538 4.614263 2.798435 6 7 8 9 10 6 H 0.000000 7 C 2.140678 0.000000 8 H 3.052423 1.095720 0.000000 9 C 2.715178 1.484057 2.131684 0.000000 10 H 2.499989 2.218059 3.045728 1.082676 0.000000 11 C 4.167893 2.574128 2.783334 1.481107 2.224500 12 H 4.537541 3.001179 3.314395 2.135115 2.780517 13 H 4.680806 2.762110 2.523788 2.136093 3.070750 14 H 4.790795 3.475978 3.709132 2.137955 2.470291 15 O 2.049976 2.357180 2.623385 3.694495 4.015047 16 O 2.470477 3.622592 3.991942 4.786107 4.851459 17 H 2.567537 3.892541 4.413563 5.023475 5.034409 18 O 2.677682 1.436900 2.043243 2.345886 3.004284 19 O 3.602131 2.336677 2.339661 3.550820 4.327501 20 H 3.277513 2.526368 2.600969 3.915718 4.557501 11 12 13 14 15 11 C 0.000000 12 H 1.096607 0.000000 13 H 1.092082 1.752547 0.000000 14 H 1.089294 1.762493 1.773672 0.000000 15 O 4.928850 5.293928 5.020418 5.783327 0.000000 16 O 6.142151 6.520446 6.332335 6.908196 1.420803 17 H 6.365880 6.597756 6.652375 7.159871 1.871862 18 O 3.050548 2.946338 3.305508 4.066514 2.728017 19 O 4.071577 3.951593 3.986984 5.149623 2.748445 20 H 4.701405 4.700380 4.664785 5.745193 2.040629 16 17 18 19 20 16 O 0.000000 17 H 0.963419 0.000000 18 O 3.955383 3.907541 0.000000 19 O 4.011500 3.984131 1.424056 0.000000 20 H 3.178702 3.137198 1.877327 0.967074 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 0.223072 -2.694328 0.101062 2 6 0 0.938244 -1.959529 0.468764 3 1 0 0.818281 -1.867290 1.548547 4 1 0 1.942595 -2.320282 0.257973 5 6 0 0.715456 -0.617503 -0.199700 6 1 0 0.788454 -0.704677 -1.288783 7 6 0 -0.643748 -0.002033 0.138658 8 1 0 -0.732091 0.130464 1.222744 9 6 0 -1.767024 -0.822285 -0.378899 10 1 0 -1.583968 -1.489301 -1.211825 11 6 0 -3.159793 -0.535933 0.035678 12 1 0 -3.557007 0.335449 -0.498607 13 1 0 -3.216337 -0.297235 1.099853 14 1 0 -3.821550 -1.376057 -0.171276 15 8 0 1.686686 0.340341 0.228952 16 8 0 2.950962 -0.020649 -0.309538 17 1 0 3.011662 0.561707 -1.074622 18 8 0 -0.774088 1.301882 -0.450832 19 8 0 -0.247962 2.281191 0.439158 20 1 0 0.703299 2.123128 0.366015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2596330 1.1140162 0.8023653 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 501.7635636731 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 = 501.7523841584 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000341 0.000035 0.000425 Ang= -0.06 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) = -497.835938149 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000007466 0.000031036 -0.000009233 2 6 -0.000014585 0.000000758 -0.000040431 3 1 0.000005701 -0.000009219 -0.000002642 4 1 0.000001289 0.000029585 0.000005592 5 6 0.000111913 -0.000114110 0.000117150 6 1 -0.000037278 -0.000012697 -0.000047153 7 6 -0.000083416 0.000416660 -0.000034561 8 1 0.000009560 -0.000048429 -0.000001951 9 6 0.000013027 -0.000108828 0.000005456 10 1 -0.000009822 0.000018567 -0.000015268 11 6 0.000010253 0.000030167 -0.000000846 12 1 0.000018567 0.000004998 0.000005983 13 1 0.000003260 -0.000011559 0.000000313 14 1 0.000005378 0.000003874 -0.000001002 15 8 0.000019670 -0.000066039 -0.000085651 16 8 -0.000094612 0.000024966 0.000096507 17 1 0.000018876 0.000032862 -0.000044448 18 8 -0.000019625 -0.000337807 -0.000083880 19 8 -0.000031485 0.000145564 0.000159992 20 1 0.000080795 -0.000030348 -0.000023925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416660 RMS 0.000087300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223234 RMS 0.000043182 Search for a local minimum. Step number 16 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 16 DE= -1.06D-06 DEPred=-3.73D-07 R= 2.84D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 4.6542D-01 1.2210D-01 Trust test= 2.84D+00 RLast= 4.07D-02 DXMaxT set to 2.77D-01 ITU= 1 0 0 0 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00029 0.00120 0.00433 0.00516 0.00761 Eigenvalues --- 0.01033 0.01123 0.01512 0.03176 0.04460 Eigenvalues --- 0.05001 0.05417 0.05678 0.05728 0.06261 Eigenvalues --- 0.07134 0.07290 0.07788 0.08776 0.15594 Eigenvalues --- 0.15990 0.16002 0.16005 0.16042 0.16089 Eigenvalues --- 0.16322 0.16924 0.17266 0.17929 0.19565 Eigenvalues --- 0.20363 0.22698 0.24684 0.26587 0.30027 Eigenvalues --- 0.30964 0.33139 0.33343 0.33864 0.33912 Eigenvalues --- 0.33991 0.34095 0.34198 0.34317 0.34418 Eigenvalues --- 0.34895 0.35454 0.35944 0.38264 0.40357 Eigenvalues --- 0.43360 0.51514 0.53127 0.70269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.23212285D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.24600 -3.21060 -0.47279 1.85821 -0.42083 Iteration 1 RMS(Cart)= 0.01159737 RMS(Int)= 0.00014665 Iteration 2 RMS(Cart)= 0.00015447 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 -0.00001 0.00001 0.00000 0.00001 2.05851 R2 2.06043 0.00000 0.00004 -0.00003 0.00001 2.06045 R3 2.05563 -0.00001 0.00002 -0.00003 -0.00001 2.05563 R4 2.86436 -0.00007 -0.00015 0.00005 -0.00009 2.86427 R5 2.06926 0.00005 0.00014 -0.00003 0.00011 2.06936 R6 2.89117 0.00004 0.00001 0.00006 0.00007 2.89124 R7 2.70204 -0.00005 -0.00016 0.00004 -0.00011 2.70193 R8 2.07061 -0.00001 -0.00012 -0.00002 -0.00014 2.07048 R9 2.80446 0.00001 0.00004 0.00004 0.00008 2.80454 R10 2.71535 -0.00022 0.00017 -0.00025 -0.00008 2.71527 R11 2.04596 0.00000 0.00005 -0.00007 -0.00002 2.04594 R12 2.79889 -0.00003 -0.00005 0.00002 -0.00004 2.79885 R13 2.07229 -0.00001 0.00005 -0.00005 0.00001 2.07230 R14 2.06374 0.00000 0.00033 0.00005 0.00038 2.06411 R15 2.05847 -0.00001 -0.00025 -0.00007 -0.00032 2.05815 R16 2.68493 -0.00010 -0.00028 0.00004 -0.00024 2.68469 R17 1.82060 0.00006 0.00012 -0.00004 0.00008 1.82068 R18 2.69108 0.00018 0.00018 0.00008 0.00026 2.69134 R19 1.82750 0.00009 0.00014 -0.00001 0.00013 1.82764 A1 1.89559 0.00001 0.00009 -0.00004 0.00006 1.89565 A2 1.89342 0.00003 0.00026 -0.00006 0.00021 1.89362 A3 1.93037 -0.00004 -0.00035 0.00006 -0.00029 1.93008 A4 1.89815 0.00000 -0.00002 -0.00002 -0.00004 1.89811 A5 1.92375 0.00002 0.00005 0.00001 0.00006 1.92381 A6 1.92184 -0.00003 -0.00003 0.00004 0.00001 1.92185 A7 1.93729 -0.00003 -0.00011 0.00000 -0.00012 1.93717 A8 1.97058 0.00005 0.00010 0.00002 0.00012 1.97070 A9 1.94020 0.00004 0.00010 0.00019 0.00029 1.94049 A10 1.88727 -0.00002 -0.00004 -0.00019 -0.00023 1.88703 A11 1.88201 0.00002 0.00010 0.00003 0.00013 1.88214 A12 1.84176 -0.00007 -0.00015 -0.00006 -0.00020 1.84156 A13 1.91674 0.00000 0.00018 -0.00011 0.00007 1.91681 A14 1.95299 -0.00003 -0.00024 -0.00007 -0.00031 1.95267 A15 1.93361 0.00000 -0.00050 0.00025 -0.00025 1.93336 A16 1.92928 0.00000 0.00019 -0.00012 0.00007 1.92934 A17 1.86382 0.00002 0.00021 0.00016 0.00037 1.86419 A18 1.86484 0.00001 0.00019 -0.00010 0.00009 1.86493 A19 2.07241 0.00004 -0.00047 0.00004 -0.00043 2.07198 A20 2.10282 -0.00007 -0.00031 -0.00021 -0.00052 2.10229 A21 2.08684 0.00003 0.00043 0.00025 0.00068 2.08752 A22 1.93678 -0.00002 -0.00031 -0.00005 -0.00035 1.93643 A23 1.94304 0.00000 -0.00012 -0.00010 -0.00022 1.94281 A24 1.94871 0.00000 0.00033 0.00009 0.00041 1.94913 A25 1.85702 0.00001 -0.00042 -0.00009 -0.00052 1.85650 A26 1.87573 0.00001 0.00082 0.00024 0.00106 1.87679 A27 1.89891 0.00000 -0.00030 -0.00008 -0.00038 1.89853 A28 1.89716 0.00010 0.00023 0.00000 0.00023 1.89738 A29 1.77569 0.00003 0.00017 -0.00008 0.00009 1.77578 A30 1.91149 -0.00005 -0.00003 -0.00014 -0.00017 1.91132 A31 1.77598 -0.00005 -0.00016 0.00004 -0.00012 1.77586 D1 -1.00055 0.00001 -0.00048 0.00042 -0.00005 -1.00061 D2 1.12187 0.00001 -0.00054 0.00018 -0.00036 1.12151 D3 -3.09533 -0.00002 -0.00060 0.00026 -0.00034 -3.09567 D4 -3.09702 0.00001 -0.00040 0.00042 0.00002 -3.09700 D5 -0.97460 0.00001 -0.00047 0.00018 -0.00028 -0.97489 D6 1.09138 -0.00002 -0.00052 0.00026 -0.00026 1.09112 D7 1.09197 0.00002 -0.00039 0.00041 0.00003 1.09199 D8 -3.06879 0.00001 -0.00046 0.00018 -0.00028 -3.06907 D9 -1.00281 -0.00002 -0.00051 0.00025 -0.00026 -1.00307 D10 1.02560 0.00000 -0.00010 0.00033 0.00024 1.02584 D11 -1.12376 0.00002 -0.00029 0.00061 0.00032 -1.12345 D12 3.08031 0.00002 -0.00003 0.00061 0.00058 3.08089 D13 -3.10716 -0.00001 -0.00020 0.00020 0.00000 -3.10716 D14 1.02667 0.00001 -0.00040 0.00048 0.00008 1.02675 D15 -1.05244 0.00001 -0.00014 0.00049 0.00034 -1.05210 D16 -1.09697 -0.00003 -0.00018 0.00012 -0.00006 -1.09702 D17 3.03685 -0.00001 -0.00038 0.00040 0.00002 3.03688 D18 0.95775 -0.00001 -0.00012 0.00040 0.00029 0.95803 D19 1.21903 -0.00001 -0.00069 0.00029 -0.00041 1.21862 D20 -0.90824 -0.00002 -0.00068 0.00015 -0.00053 -0.90877 D21 -2.92204 0.00002 -0.00061 0.00038 -0.00022 -2.92227 D22 -0.40567 -0.00002 -0.01062 0.00000 -0.01062 -0.41629 D23 2.95620 0.00000 -0.00889 -0.00042 -0.00931 2.94689 D24 -2.54792 0.00001 -0.01082 0.00028 -0.01054 -2.55846 D25 0.81395 0.00003 -0.00909 -0.00014 -0.00923 0.80472 D26 1.71359 -0.00003 -0.01126 0.00020 -0.01106 1.70254 D27 -1.20772 -0.00001 -0.00953 -0.00022 -0.00975 -1.21747 D28 -1.53453 -0.00002 0.00005 -0.00038 -0.00033 -1.53486 D29 0.55224 -0.00001 0.00011 -0.00027 -0.00016 0.55207 D30 2.61717 0.00001 0.00053 -0.00038 0.00015 2.61732 D31 1.34947 -0.00002 -0.02214 -0.00446 -0.02660 1.32287 D32 -0.71541 -0.00002 -0.02133 -0.00425 -0.02558 -0.74099 D33 -2.84153 -0.00001 -0.02109 -0.00413 -0.02522 -2.86675 D34 -1.57003 0.00000 -0.02028 -0.00486 -0.02514 -1.59517 D35 2.64828 0.00000 -0.01947 -0.00465 -0.02412 2.62416 D36 0.52216 0.00000 -0.01924 -0.00453 -0.02377 0.49839 D37 1.72716 0.00001 -0.00115 0.00066 -0.00049 1.72667 D38 1.26864 0.00001 -0.00018 0.00003 -0.00015 1.26849 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.065171 0.001800 NO RMS Displacement 0.011601 0.001200 NO Predicted change in Energy=-1.454392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.207931 -2.694962 0.099862 2 6 0 0.925579 -1.963787 0.469970 3 1 0 0.804002 -1.872518 1.549662 4 1 0 1.928840 -2.328360 0.260580 5 6 0 0.709499 -0.620049 -0.197146 6 1 0 0.784169 -0.706250 -1.286251 7 6 0 -0.647971 0.000487 0.139081 8 1 0 -0.738091 0.132196 1.223045 9 6 0 -1.773163 -0.815115 -0.381768 10 1 0 -1.592716 -1.474428 -1.221358 11 6 0 -3.164305 -0.530936 0.039637 12 1 0 -3.552857 0.360936 -0.466473 13 1 0 -3.220597 -0.325985 1.111041 14 1 0 -3.832594 -1.358411 -0.194602 15 8 0 1.683394 0.333627 0.234541 16 8 0 2.947516 -0.031480 -0.301197 17 1 0 3.012072 0.551020 -1.065911 18 8 0 -0.771742 1.305281 -0.449773 19 8 0 -0.243691 2.281792 0.442371 20 1 0 0.707132 2.119746 0.371345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089319 0.000000 3 H 1.770208 1.090342 0.000000 4 H 1.766849 1.087792 1.770532 0.000000 5 C 2.155238 1.515706 2.151498 2.148170 0.000000 6 H 2.491653 2.164649 3.066427 2.516784 1.095061 7 C 2.828348 2.538487 2.757917 3.475377 1.529980 8 H 3.185800 2.779939 2.550217 3.754091 2.162945 9 C 2.773180 3.054196 3.389734 4.050599 2.497148 10 H 2.545124 3.072763 3.685279 3.914933 2.660671 11 C 4.007320 4.354928 4.452805 5.405523 3.882057 12 H 4.878809 5.132022 5.294840 6.148978 4.382071 13 H 4.288280 4.503792 4.333769 5.590125 4.152527 14 H 4.266019 4.842349 4.980440 5.860214 4.601716 15 O 3.371570 2.430601 2.714765 2.673406 1.429798 16 O 3.841915 2.901162 3.377833 2.574676 2.316454 17 H 4.445068 3.610629 4.194083 3.350194 2.725435 18 O 4.154973 3.796528 4.071745 4.582695 2.442292 19 O 5.008928 4.403736 4.425160 5.099651 3.120614 20 H 4.848126 4.090561 4.163651 4.614162 2.798154 6 7 8 9 10 6 H 0.000000 7 C 2.140578 0.000000 8 H 3.052349 1.095648 0.000000 9 C 2.714754 1.484098 2.131712 0.000000 10 H 2.498778 2.217817 3.047413 1.082666 0.000000 11 C 4.168833 2.573760 2.779697 1.481087 2.224899 12 H 4.541004 2.989145 3.290851 2.134849 2.789366 13 H 4.682923 2.769422 2.526918 2.136070 3.067409 14 H 4.788686 3.478473 3.715856 2.138097 2.466726 15 O 2.050063 2.356981 2.623224 3.694216 4.015171 16 O 2.470976 3.622485 3.991716 4.785957 4.852062 17 H 2.567651 3.892429 4.413440 5.023231 5.032959 18 O 2.677090 1.436856 2.043423 2.345964 2.999353 19 O 3.601809 2.336617 2.339795 3.550960 4.324008 20 H 3.277166 2.526165 2.600849 3.915667 4.554568 11 12 13 14 15 11 C 0.000000 12 H 1.096611 0.000000 13 H 1.092282 1.752372 0.000000 14 H 1.089124 1.763043 1.773456 0.000000 15 O 4.928047 5.283039 5.025184 5.785610 0.000000 16 O 6.141660 6.514304 6.334570 6.909559 1.420677 17 H 6.367142 6.594979 6.659912 7.159229 1.871849 18 O 3.055417 2.937119 3.330775 4.065610 2.727653 19 O 4.074754 3.932717 4.013676 5.151411 2.748127 20 H 4.703634 4.684320 4.685703 5.746911 2.040105 16 17 18 19 20 16 O 0.000000 17 H 0.963464 0.000000 18 O 3.954982 3.907145 0.000000 19 O 4.010976 3.983777 1.424195 0.000000 20 H 3.177957 3.136775 1.877407 0.967144 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 0.217541 -2.693636 0.098101 2 6 0 0.933921 -1.960741 0.467261 3 1 0 0.813060 -1.869229 1.547012 4 1 0 1.937790 -2.323246 0.257192 5 6 0 0.714378 -0.617784 -0.200298 6 1 0 0.788313 -0.704334 -1.289426 7 6 0 -0.644144 -0.000023 0.136789 8 1 0 -0.733631 0.131999 1.220766 9 6 0 -1.768012 -0.818294 -0.382729 10 1 0 -1.586853 -1.477609 -1.222163 11 6 0 -3.159408 -0.536922 0.039721 12 1 0 -3.550312 0.353873 -0.466475 13 1 0 -3.215237 -0.331592 1.111077 14 1 0 -3.826107 -1.365947 -0.193566 15 8 0 1.686577 0.338193 0.230120 16 8 0 2.951031 -0.024435 -0.306517 17 1 0 3.013682 0.557845 -1.071557 18 8 0 -0.771229 1.304225 -0.452569 19 8 0 -0.244534 2.282291 0.438673 20 1 0 0.706577 2.122265 0.366917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2580178 1.1144769 0.8024702 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 501.7661395739 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 = 501.7549595363 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000550 0.000068 0.000582 Ang= -0.09 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) = -497.835939614 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000000100 0.000020281 -0.000007574 2 6 -0.000010585 0.000016779 -0.000022811 3 1 0.000001869 -0.000009759 -0.000004581 4 1 -0.000001452 0.000017815 0.000002487 5 6 0.000074864 -0.000081148 0.000070176 6 1 -0.000021874 -0.000004954 -0.000023732 7 6 -0.000044094 0.000326498 -0.000035708 8 1 0.000005800 -0.000037895 0.000001488 9 6 -0.000005242 -0.000078784 -0.000020439 10 1 -0.000004804 0.000010676 -0.000005296 11 6 -0.000003137 0.000031995 0.000005539 12 1 0.000013380 -0.000006030 0.000003319 13 1 0.000003136 -0.000007957 -0.000003898 14 1 0.000000852 0.000001618 0.000003777 15 8 -0.000003921 -0.000049092 -0.000043080 16 8 -0.000030661 0.000021969 0.000029497 17 1 0.000015950 0.000007599 -0.000011942 18 8 -0.000012012 -0.000267665 -0.000025091 19 8 -0.000000235 0.000108476 0.000105808 20 1 0.000022265 -0.000020421 -0.000017937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326498 RMS 0.000063660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186779 RMS 0.000029675 Search for a local minimum. Step number 17 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 16 17 DE= -1.46D-06 DEPred=-1.45D-07 R= 1.01D+01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 4.6542D-01 1.9892D-01 Trust test= 1.01D+01 RLast= 6.63D-02 DXMaxT set to 2.77D-01 ITU= 1 1 0 0 0 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00026 0.00120 0.00435 0.00519 0.00763 Eigenvalues --- 0.00987 0.01107 0.01503 0.03155 0.04463 Eigenvalues --- 0.04983 0.05409 0.05680 0.05728 0.06076 Eigenvalues --- 0.07131 0.07293 0.07779 0.08770 0.15589 Eigenvalues --- 0.15988 0.15998 0.16006 0.16043 0.16079 Eigenvalues --- 0.16252 0.16932 0.17237 0.17838 0.19596 Eigenvalues --- 0.20156 0.22093 0.24577 0.26536 0.29258 Eigenvalues --- 0.30906 0.33155 0.33348 0.33816 0.33918 Eigenvalues --- 0.33996 0.34087 0.34200 0.34311 0.34410 Eigenvalues --- 0.34928 0.35468 0.35971 0.38598 0.40373 Eigenvalues --- 0.42960 0.49383 0.52140 0.54250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.15816024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82727 -1.52467 -0.13380 1.40407 -0.57287 Iteration 1 RMS(Cart)= 0.00281976 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 -0.00001 -0.00003 0.00000 -0.00003 2.05848 R2 2.06045 0.00000 -0.00001 0.00001 0.00000 2.06045 R3 2.05563 -0.00001 -0.00002 0.00000 -0.00002 2.05561 R4 2.86427 -0.00005 -0.00015 -0.00007 -0.00022 2.86404 R5 2.06936 0.00002 0.00009 0.00001 0.00010 2.06947 R6 2.89124 0.00005 0.00025 0.00002 0.00027 2.89151 R7 2.70193 -0.00003 -0.00018 0.00001 -0.00017 2.70176 R8 2.07048 0.00000 -0.00004 0.00002 -0.00003 2.07045 R9 2.80454 0.00003 0.00017 0.00010 0.00027 2.80480 R10 2.71527 -0.00019 -0.00067 -0.00012 -0.00079 2.71447 R11 2.04594 0.00000 -0.00002 0.00001 -0.00001 2.04593 R12 2.79885 -0.00001 -0.00002 0.00004 0.00002 2.79887 R13 2.07230 -0.00001 -0.00003 -0.00001 -0.00004 2.07225 R14 2.06411 -0.00001 0.00006 0.00002 0.00008 2.06419 R15 2.05815 0.00000 -0.00008 0.00001 -0.00007 2.05807 R16 2.68469 -0.00003 -0.00024 0.00011 -0.00013 2.68456 R17 1.82068 0.00001 0.00004 -0.00001 0.00003 1.82072 R18 2.69134 0.00012 0.00035 0.00010 0.00045 2.69179 R19 1.82764 0.00003 0.00009 -0.00003 0.00006 1.82770 A1 1.89565 0.00000 0.00003 0.00001 0.00004 1.89569 A2 1.89362 0.00002 0.00014 -0.00001 0.00014 1.89376 A3 1.93008 -0.00002 -0.00020 -0.00002 -0.00022 1.92986 A4 1.89811 0.00000 -0.00005 0.00001 -0.00003 1.89808 A5 1.92381 0.00002 0.00013 0.00007 0.00020 1.92401 A6 1.92185 -0.00002 -0.00005 -0.00006 -0.00011 1.92174 A7 1.93717 -0.00001 -0.00010 0.00002 -0.00008 1.93709 A8 1.97070 0.00002 0.00019 -0.00006 0.00013 1.97083 A9 1.94049 0.00001 0.00030 -0.00008 0.00022 1.94071 A10 1.88703 -0.00001 -0.00029 0.00007 -0.00022 1.88681 A11 1.88214 0.00001 0.00013 0.00002 0.00016 1.88230 A12 1.84156 -0.00002 -0.00025 0.00004 -0.00022 1.84134 A13 1.91681 0.00000 -0.00018 0.00000 -0.00018 1.91663 A14 1.95267 -0.00003 -0.00025 -0.00004 -0.00029 1.95238 A15 1.93336 0.00002 0.00011 -0.00001 0.00010 1.93346 A16 1.92934 0.00000 -0.00019 0.00000 -0.00019 1.92916 A17 1.86419 0.00001 0.00052 0.00003 0.00054 1.86473 A18 1.86493 0.00000 0.00004 0.00001 0.00005 1.86499 A19 2.07198 0.00003 -0.00003 0.00004 0.00001 2.07199 A20 2.10229 -0.00005 -0.00046 -0.00004 -0.00050 2.10179 A21 2.08752 0.00002 0.00019 0.00008 0.00026 2.08778 A22 1.93643 -0.00001 -0.00018 0.00000 -0.00018 1.93624 A23 1.94281 0.00000 -0.00010 -0.00001 -0.00011 1.94271 A24 1.94913 0.00001 0.00014 0.00004 0.00017 1.94930 A25 1.85650 0.00001 -0.00007 0.00000 -0.00007 1.85644 A26 1.87679 0.00001 0.00031 0.00002 0.00033 1.87712 A27 1.89853 0.00000 -0.00010 -0.00004 -0.00014 1.89838 A28 1.89738 0.00006 0.00034 -0.00007 0.00026 1.89765 A29 1.77578 0.00003 0.00017 -0.00001 0.00016 1.77594 A30 1.91132 0.00000 -0.00010 0.00010 0.00000 1.91132 A31 1.77586 -0.00004 -0.00030 -0.00005 -0.00034 1.77552 D1 -1.00061 0.00001 0.00075 0.00029 0.00104 -0.99957 D2 1.12151 0.00000 0.00044 0.00035 0.00079 1.12230 D3 -3.09567 0.00000 0.00045 0.00030 0.00075 -3.09492 D4 -3.09700 0.00001 0.00076 0.00025 0.00101 -3.09599 D5 -0.97489 0.00000 0.00045 0.00031 0.00076 -0.97413 D6 1.09112 0.00000 0.00046 0.00026 0.00072 1.09184 D7 1.09199 0.00001 0.00077 0.00023 0.00100 1.09299 D8 -3.06907 0.00000 0.00046 0.00029 0.00075 -3.06833 D9 -1.00307 0.00000 0.00047 0.00024 0.00071 -1.00236 D10 1.02584 -0.00001 -0.00004 -0.00013 -0.00017 1.02567 D11 -1.12345 0.00001 0.00051 -0.00011 0.00040 -1.12305 D12 3.08089 0.00002 0.00055 -0.00010 0.00045 3.08135 D13 -3.10716 -0.00001 -0.00025 -0.00009 -0.00034 -3.10750 D14 1.02675 0.00000 0.00030 -0.00007 0.00023 1.02697 D15 -1.05210 0.00001 0.00034 -0.00006 0.00028 -1.05182 D16 -1.09702 -0.00002 -0.00036 -0.00001 -0.00037 -1.09740 D17 3.03688 0.00000 0.00019 0.00000 0.00020 3.03708 D18 0.95803 0.00001 0.00023 0.00002 0.00025 0.95828 D19 1.21862 -0.00001 -0.00053 -0.00013 -0.00066 1.21796 D20 -0.90877 -0.00001 -0.00067 -0.00012 -0.00080 -0.90957 D21 -2.92227 0.00001 -0.00028 -0.00023 -0.00051 -2.92278 D22 -0.41629 -0.00001 -0.00311 0.00025 -0.00286 -0.41915 D23 2.94689 -0.00001 -0.00159 -0.00017 -0.00176 2.94513 D24 -2.55846 0.00001 -0.00256 0.00027 -0.00230 -2.56076 D25 0.80472 0.00002 -0.00104 -0.00015 -0.00119 0.80353 D26 1.70254 -0.00001 -0.00310 0.00023 -0.00288 1.69966 D27 -1.21747 0.00000 -0.00158 -0.00019 -0.00177 -1.21924 D28 -1.53486 -0.00002 -0.00053 0.00015 -0.00038 -1.53524 D29 0.55207 -0.00001 -0.00037 0.00017 -0.00021 0.55187 D30 2.61732 0.00000 -0.00031 0.00019 -0.00012 2.61720 D31 1.32287 -0.00001 -0.00657 -0.00056 -0.00713 1.31574 D32 -0.74099 -0.00001 -0.00631 -0.00055 -0.00686 -0.74785 D33 -2.86675 0.00000 -0.00621 -0.00052 -0.00672 -2.87347 D34 -1.59517 0.00000 -0.00501 -0.00098 -0.00598 -1.60116 D35 2.62416 0.00000 -0.00475 -0.00097 -0.00571 2.61844 D36 0.49839 0.00000 -0.00464 -0.00093 -0.00557 0.49282 D37 1.72667 0.00001 -0.00016 0.00054 0.00038 1.72705 D38 1.26849 0.00001 0.00037 -0.00018 0.00019 1.26868 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015127 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-3.430147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.207980 -2.694713 0.099909 2 6 0 0.925192 -1.963425 0.470585 3 1 0 0.802615 -1.871988 1.550149 4 1 0 1.928734 -2.327777 0.262209 5 6 0 0.709493 -0.620085 -0.197183 6 1 0 0.784219 -0.706959 -1.286287 7 6 0 -0.648070 0.001007 0.138291 8 1 0 -0.738411 0.133080 1.222178 9 6 0 -1.773118 -0.815252 -0.382240 10 1 0 -1.593008 -1.473292 -1.222890 11 6 0 -3.163961 -0.531701 0.040613 12 1 0 -3.550607 0.364396 -0.459408 13 1 0 -3.220196 -0.333990 1.113422 14 1 0 -3.833596 -1.356404 -0.199299 15 8 0 1.683175 0.333840 0.234138 16 8 0 2.947705 -0.031712 -0.300150 17 1 0 3.013160 0.550223 -1.065241 18 8 0 -0.771674 1.304898 -0.451571 19 8 0 -0.244040 2.282399 0.440120 20 1 0 0.706816 2.120259 0.369309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.770216 1.090342 0.000000 4 H 1.766912 1.087782 1.770502 0.000000 5 C 2.154962 1.515587 2.151535 2.147977 0.000000 6 H 2.490935 2.164528 3.066432 2.516905 1.095115 7 C 2.828640 2.538615 2.757887 3.475415 1.530122 8 H 3.186151 2.779892 2.550025 3.753801 2.162930 9 C 2.773011 3.053930 3.388985 4.050526 2.497137 10 H 2.546610 3.073991 3.686152 3.916419 2.661118 11 C 4.006510 4.353835 4.450708 5.404678 3.881753 12 H 4.878315 5.129953 5.290584 6.147496 4.380230 13 H 4.283995 4.500282 4.328878 5.586702 4.152348 14 H 4.267896 4.843891 4.982053 5.861826 4.602372 15 O 3.371402 2.430612 2.715318 2.673068 1.429708 16 O 3.841577 2.901053 3.378111 2.574192 2.316544 17 H 4.444797 3.610651 4.194506 3.349775 2.725808 18 O 4.154605 3.796270 4.071594 4.582360 2.442156 19 O 5.009163 4.403982 4.425673 5.099640 3.120864 20 H 4.848234 4.090773 4.164325 4.614064 2.798287 6 7 8 9 10 6 H 0.000000 7 C 2.140581 0.000000 8 H 3.052287 1.095634 0.000000 9 C 2.714590 1.484239 2.131691 0.000000 10 H 2.498498 2.217946 3.047806 1.082658 0.000000 11 C 4.168873 2.573524 2.778726 1.481098 2.225068 12 H 4.541172 2.985635 3.284765 2.134711 2.791451 13 H 4.683273 2.771090 2.527695 2.136037 3.066611 14 H 4.788270 3.479097 3.717436 2.138197 2.466097 15 O 2.050140 2.356834 2.623091 3.694089 4.015225 16 O 2.471658 3.622554 3.991502 4.786109 4.852595 17 H 2.568569 3.892908 4.413680 5.023889 5.033513 18 O 2.676774 1.436436 2.043453 2.345791 2.997977 19 O 3.601951 2.336469 2.339998 3.551027 4.323255 20 H 3.277217 2.525929 2.600952 3.915626 4.553889 11 12 13 14 15 11 C 0.000000 12 H 1.096588 0.000000 13 H 1.092323 1.752343 0.000000 14 H 1.089085 1.763205 1.773366 0.000000 15 O 4.927610 5.279622 5.026151 5.786152 0.000000 16 O 6.141544 6.512320 6.335027 6.910212 1.420608 17 H 6.367911 6.594285 6.662067 7.159829 1.871915 18 O 3.055876 2.933782 3.336229 4.064670 2.727533 19 O 4.074886 3.926992 4.019494 5.151180 2.748358 20 H 4.703600 4.679261 4.690253 5.746812 2.040305 16 17 18 19 20 16 O 0.000000 17 H 0.963481 0.000000 18 O 3.955152 3.907824 0.000000 19 O 4.011277 3.984457 1.424435 0.000000 20 H 3.178166 3.137223 1.877389 0.967177 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 0.217245 -2.693505 0.096491 2 6 0 0.933316 -1.960868 0.466710 3 1 0 0.811528 -1.869956 1.546408 4 1 0 1.937402 -2.323144 0.257336 5 6 0 0.714309 -0.617794 -0.200516 6 1 0 0.788228 -0.704237 -1.289709 7 6 0 -0.644199 0.000475 0.136341 8 1 0 -0.733830 0.132087 1.220343 9 6 0 -1.768069 -0.817915 -0.383388 10 1 0 -1.587392 -1.475376 -1.224370 11 6 0 -3.159099 -0.537276 0.040791 12 1 0 -3.548000 0.358168 -0.458650 13 1 0 -3.214766 -0.339955 1.113701 14 1 0 -3.827287 -1.363266 -0.198732 15 8 0 1.686455 0.337980 0.230174 16 8 0 2.951237 -0.024885 -0.305347 17 1 0 3.014830 0.557377 -1.070345 18 8 0 -0.770962 1.304266 -0.453072 19 8 0 -0.244495 2.282599 0.438396 20 1 0 0.706622 2.122394 0.366687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578656 1.1145770 0.8024865 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 501.7717291295 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 = 501.7605487658 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-p165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000025 0.000051 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835939985 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000001183 -0.000001152 -0.000002543 2 6 -0.000003259 -0.000000805 -0.000001567 3 1 -0.000000715 -0.000003320 -0.000003360 4 1 -0.000000816 -0.000000621 -0.000001120 5 6 0.000009431 -0.000013373 0.000006046 6 1 -0.000003090 0.000002016 0.000000267 7 6 0.000004741 0.000062088 -0.000010566 8 1 0.000000492 -0.000009318 0.000001530 9 6 -0.000006704 -0.000014038 -0.000003783 10 1 0.000000356 0.000004557 0.000000406 11 6 0.000000013 0.000001972 0.000001794 12 1 -0.000000324 0.000000507 0.000000762 13 1 0.000001170 -0.000001486 -0.000000582 14 1 0.000000987 0.000002348 0.000000002 15 8 -0.000004230 0.000003650 -0.000004060 16 8 0.000006294 0.000000756 -0.000003902 17 1 -0.000001800 -0.000000738 0.000003751 18 8 -0.000010658 -0.000039200 0.000003682 19 8 0.000007666 0.000005550 0.000009695 20 1 -0.000000737 0.000000607 0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062088 RMS 0.000010585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033723 RMS 0.000004720 Search for a local minimum. Step number 18 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 16 17 18 DE= -3.72D-07 DEPred=-3.43D-08 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.68D-02 DXMaxT set to 2.77D-01 ITU= 0 1 1 0 0 0 1 1 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00030 0.00132 0.00415 0.00521 0.00767 Eigenvalues --- 0.00929 0.01107 0.01505 0.03148 0.04453 Eigenvalues --- 0.04621 0.05372 0.05677 0.05719 0.05781 Eigenvalues --- 0.07125 0.07297 0.07752 0.08758 0.15562 Eigenvalues --- 0.15639 0.15991 0.16003 0.16010 0.16045 Eigenvalues --- 0.16245 0.16827 0.17145 0.17422 0.19475 Eigenvalues --- 0.19681 0.20982 0.24753 0.26496 0.27222 Eigenvalues --- 0.30459 0.31589 0.33356 0.33492 0.33889 Eigenvalues --- 0.33930 0.34018 0.34104 0.34214 0.34416 Eigenvalues --- 0.34424 0.34998 0.35574 0.37194 0.39011 Eigenvalues --- 0.40690 0.43682 0.52368 0.54312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.20887612D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10950 -0.05869 -0.21708 0.25146 -0.08518 Iteration 1 RMS(Cart)= 0.00012465 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R2 2.06045 0.00000 0.00000 0.00000 -0.00001 2.06044 R3 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R4 2.86404 0.00000 -0.00003 0.00002 -0.00001 2.86404 R5 2.06947 0.00000 0.00001 -0.00001 0.00000 2.06947 R6 2.89151 0.00001 0.00004 0.00001 0.00005 2.89156 R7 2.70176 0.00000 -0.00002 0.00001 -0.00001 2.70175 R8 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R9 2.80480 0.00001 0.00004 0.00002 0.00005 2.80486 R10 2.71447 -0.00003 -0.00013 -0.00003 -0.00016 2.71431 R11 2.04593 0.00000 0.00000 -0.00001 -0.00001 2.04592 R12 2.79887 0.00000 0.00000 -0.00001 0.00000 2.79887 R13 2.07225 0.00000 -0.00001 0.00001 0.00000 2.07225 R14 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R15 2.05807 0.00000 0.00000 0.00000 -0.00001 2.05807 R16 2.68456 0.00000 -0.00002 0.00003 0.00001 2.68457 R17 1.82072 0.00000 0.00000 -0.00001 -0.00001 1.82071 R18 2.69179 0.00001 0.00007 -0.00001 0.00006 2.69186 R19 1.82770 0.00000 0.00001 -0.00001 0.00000 1.82770 A1 1.89569 0.00000 0.00000 -0.00001 -0.00001 1.89568 A2 1.89376 0.00000 0.00001 -0.00002 -0.00001 1.89375 A3 1.92986 0.00000 -0.00002 0.00001 -0.00001 1.92986 A4 1.89808 0.00000 -0.00001 0.00000 -0.00001 1.89807 A5 1.92401 0.00000 0.00003 0.00000 0.00003 1.92404 A6 1.92174 0.00000 -0.00002 0.00002 0.00000 1.92173 A7 1.93709 0.00000 -0.00001 0.00000 -0.00001 1.93708 A8 1.97083 0.00000 0.00001 -0.00001 0.00001 1.97084 A9 1.94071 0.00001 0.00004 0.00002 0.00006 1.94078 A10 1.88681 0.00000 -0.00004 0.00000 -0.00004 1.88678 A11 1.88230 0.00000 0.00003 -0.00003 0.00000 1.88229 A12 1.84134 0.00000 -0.00004 0.00001 -0.00003 1.84132 A13 1.91663 0.00000 -0.00004 -0.00002 -0.00005 1.91658 A14 1.95238 -0.00001 -0.00004 -0.00002 -0.00007 1.95232 A15 1.93346 0.00001 0.00003 0.00005 0.00008 1.93354 A16 1.92916 0.00000 -0.00004 -0.00002 -0.00006 1.92910 A17 1.86473 0.00000 0.00008 0.00003 0.00011 1.86485 A18 1.86499 0.00000 0.00001 -0.00001 -0.00001 1.86498 A19 2.07199 0.00000 0.00002 -0.00003 -0.00001 2.07198 A20 2.10179 0.00000 -0.00007 0.00002 -0.00005 2.10174 A21 2.08778 0.00000 0.00002 0.00000 0.00002 2.08780 A22 1.93624 0.00000 -0.00002 0.00001 -0.00001 1.93624 A23 1.94271 0.00000 -0.00001 0.00000 -0.00001 1.94269 A24 1.94930 0.00000 0.00001 -0.00001 0.00001 1.94931 A25 1.85644 0.00000 0.00001 0.00001 0.00001 1.85645 A26 1.87712 0.00000 0.00002 -0.00001 0.00001 1.87713 A27 1.89838 0.00000 -0.00001 0.00000 -0.00001 1.89838 A28 1.89765 0.00000 0.00003 0.00000 0.00003 1.89768 A29 1.77594 0.00000 0.00001 -0.00003 -0.00002 1.77592 A30 1.91132 0.00000 0.00000 -0.00002 -0.00002 1.91130 A31 1.77552 0.00000 -0.00002 0.00001 -0.00001 1.77551 D1 -0.99957 0.00000 0.00018 0.00012 0.00030 -0.99927 D2 1.12230 0.00000 0.00013 0.00012 0.00025 1.12255 D3 -3.09492 0.00000 0.00012 0.00014 0.00026 -3.09466 D4 -3.09599 0.00000 0.00017 0.00012 0.00029 -3.09570 D5 -0.97413 0.00000 0.00012 0.00012 0.00024 -0.97389 D6 1.09184 0.00000 0.00011 0.00014 0.00026 1.09209 D7 1.09299 0.00000 0.00017 0.00011 0.00028 1.09327 D8 -3.06833 0.00000 0.00012 0.00011 0.00023 -3.06809 D9 -1.00236 0.00000 0.00011 0.00013 0.00025 -1.00211 D10 1.02567 0.00000 0.00000 -0.00009 -0.00009 1.02557 D11 -1.12305 0.00000 0.00010 -0.00004 0.00006 -1.12298 D12 3.08135 0.00000 0.00010 -0.00004 0.00006 3.08141 D13 -3.10750 0.00000 -0.00003 -0.00009 -0.00012 -3.10762 D14 1.02697 0.00000 0.00007 -0.00004 0.00004 1.02701 D15 -1.05182 0.00000 0.00007 -0.00004 0.00003 -1.05179 D16 -1.09740 -0.00001 -0.00004 -0.00012 -0.00016 -1.09755 D17 3.03708 0.00000 0.00007 -0.00007 0.00000 3.03708 D18 0.95828 0.00000 0.00007 -0.00007 0.00000 0.95828 D19 1.21796 0.00000 -0.00006 0.00001 -0.00005 1.21791 D20 -0.90957 0.00000 -0.00009 0.00001 -0.00008 -0.90965 D21 -2.92278 0.00000 -0.00004 0.00002 -0.00002 -2.92280 D22 -0.41915 0.00000 -0.00003 -0.00023 -0.00027 -0.41942 D23 2.94513 0.00000 0.00010 -0.00017 -0.00007 2.94507 D24 -2.56076 0.00000 0.00007 -0.00018 -0.00011 -2.56087 D25 0.80353 0.00000 0.00020 -0.00012 0.00009 0.80362 D26 1.69966 0.00000 -0.00001 -0.00020 -0.00021 1.69945 D27 -1.21924 0.00000 0.00012 -0.00013 -0.00001 -1.21925 D28 -1.53524 0.00000 -0.00008 0.00012 0.00004 -1.53520 D29 0.55187 0.00000 -0.00005 0.00015 0.00009 0.55196 D30 2.61720 0.00000 -0.00005 0.00013 0.00008 2.61727 D31 1.31574 0.00000 -0.00024 0.00002 -0.00021 1.31552 D32 -0.74785 0.00000 -0.00023 0.00001 -0.00022 -0.74807 D33 -2.87347 0.00000 -0.00021 0.00001 -0.00021 -2.87368 D34 -1.60116 0.00000 -0.00010 0.00009 -0.00001 -1.60116 D35 2.61844 0.00000 -0.00009 0.00008 -0.00001 2.61843 D36 0.49282 0.00000 -0.00008 0.00008 0.00000 0.49282 D37 1.72705 0.00000 0.00006 -0.00003 0.00003 1.72708 D38 1.26868 0.00000 0.00002 -0.00008 -0.00006 1.26862 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.437780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5156 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5301 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4297 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4842 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4364 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0827 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4206 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9635 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6148 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5043 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5731 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7519 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2377 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1073 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.9871 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.9202 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.1948 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1065 -DE/DX = 0.0 ! ! A11 A(6,5,15) 107.8476 -DE/DX = 0.0 ! ! A12 A(7,5,15) 105.5012 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.8149 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.8632 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.7792 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5325 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.8414 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.8559 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.7163 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.4239 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.6212 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.9385 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3089 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6865 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.366 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5511 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7693 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.7271 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.7539 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.5106 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.7295 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.2709 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.3031 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -177.3258 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.3874 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8134 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 62.5577 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.6239 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.8022 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -57.431 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.7664 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.3458 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 176.5481 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.0466 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.8412 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.2649 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -62.8762 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 174.0116 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 54.9055 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 69.7841 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -52.1146 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -167.463 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -24.0156 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 168.7437 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -146.7205 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 46.0389 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 97.3833 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -69.8573 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -87.9627 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 31.6198 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 149.9544 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 75.3862 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -42.8486 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -164.6379 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -91.7395 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 150.0257 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 28.2364 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 98.9529 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 72.6899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.207980 -2.694713 0.099909 2 6 0 0.925192 -1.963425 0.470585 3 1 0 0.802615 -1.871988 1.550149 4 1 0 1.928734 -2.327777 0.262209 5 6 0 0.709493 -0.620085 -0.197183 6 1 0 0.784219 -0.706959 -1.286287 7 6 0 -0.648070 0.001007 0.138291 8 1 0 -0.738411 0.133080 1.222178 9 6 0 -1.773118 -0.815252 -0.382240 10 1 0 -1.593008 -1.473292 -1.222890 11 6 0 -3.163961 -0.531701 0.040613 12 1 0 -3.550607 0.364396 -0.459408 13 1 0 -3.220196 -0.333990 1.113422 14 1 0 -3.833596 -1.356404 -0.199299 15 8 0 1.683175 0.333840 0.234138 16 8 0 2.947705 -0.031712 -0.300150 17 1 0 3.013160 0.550223 -1.065241 18 8 0 -0.771674 1.304898 -0.451571 19 8 0 -0.244040 2.282399 0.440120 20 1 0 0.706816 2.120259 0.369309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.770216 1.090342 0.000000 4 H 1.766912 1.087782 1.770502 0.000000 5 C 2.154962 1.515587 2.151535 2.147977 0.000000 6 H 2.490935 2.164528 3.066432 2.516905 1.095115 7 C 2.828640 2.538615 2.757887 3.475415 1.530122 8 H 3.186151 2.779892 2.550025 3.753801 2.162930 9 C 2.773011 3.053930 3.388985 4.050526 2.497137 10 H 2.546610 3.073991 3.686152 3.916419 2.661118 11 C 4.006510 4.353835 4.450708 5.404678 3.881753 12 H 4.878315 5.129953 5.290584 6.147496 4.380230 13 H 4.283995 4.500282 4.328878 5.586702 4.152348 14 H 4.267896 4.843891 4.982053 5.861826 4.602372 15 O 3.371402 2.430612 2.715318 2.673068 1.429708 16 O 3.841577 2.901053 3.378111 2.574192 2.316544 17 H 4.444797 3.610651 4.194506 3.349775 2.725808 18 O 4.154605 3.796270 4.071594 4.582360 2.442156 19 O 5.009163 4.403982 4.425673 5.099640 3.120864 20 H 4.848234 4.090773 4.164325 4.614064 2.798287 6 7 8 9 10 6 H 0.000000 7 C 2.140581 0.000000 8 H 3.052287 1.095634 0.000000 9 C 2.714590 1.484239 2.131691 0.000000 10 H 2.498498 2.217946 3.047806 1.082658 0.000000 11 C 4.168873 2.573524 2.778726 1.481098 2.225068 12 H 4.541172 2.985635 3.284765 2.134711 2.791451 13 H 4.683273 2.771090 2.527695 2.136037 3.066611 14 H 4.788270 3.479097 3.717436 2.138197 2.466097 15 O 2.050140 2.356834 2.623091 3.694089 4.015225 16 O 2.471658 3.622554 3.991502 4.786109 4.852595 17 H 2.568569 3.892908 4.413680 5.023889 5.033513 18 O 2.676774 1.436436 2.043453 2.345791 2.997977 19 O 3.601951 2.336469 2.339998 3.551027 4.323255 20 H 3.277217 2.525929 2.600952 3.915626 4.553889 11 12 13 14 15 11 C 0.000000 12 H 1.096588 0.000000 13 H 1.092323 1.752343 0.000000 14 H 1.089085 1.763205 1.773366 0.000000 15 O 4.927610 5.279622 5.026151 5.786152 0.000000 16 O 6.141544 6.512320 6.335027 6.910212 1.420608 17 H 6.367911 6.594285 6.662067 7.159829 1.871915 18 O 3.055876 2.933782 3.336229 4.064670 2.727533 19 O 4.074886 3.926992 4.019494 5.151180 2.748358 20 H 4.703600 4.679261 4.690253 5.746812 2.040305 16 17 18 19 20 16 O 0.000000 17 H 0.963481 0.000000 18 O 3.955152 3.907824 0.000000 19 O 4.011277 3.984457 1.424435 0.000000 20 H 3.178166 3.137223 1.877389 0.967177 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 0.217245 -2.693505 0.096491 2 6 0 0.933316 -1.960868 0.466710 3 1 0 0.811528 -1.869956 1.546408 4 1 0 1.937402 -2.323144 0.257336 5 6 0 0.714309 -0.617794 -0.200516 6 1 0 0.788228 -0.704237 -1.289709 7 6 0 -0.644199 0.000475 0.136341 8 1 0 -0.733830 0.132087 1.220343 9 6 0 -1.768069 -0.817915 -0.383388 10 1 0 -1.587392 -1.475376 -1.224370 11 6 0 -3.159099 -0.537276 0.040791 12 1 0 -3.548000 0.358168 -0.458650 13 1 0 -3.214766 -0.339955 1.113701 14 1 0 -3.827287 -1.363266 -0.198732 15 8 0 1.686455 0.337980 0.230174 16 8 0 2.951237 -0.024885 -0.305347 17 1 0 3.014830 0.557377 -1.070345 18 8 0 -0.770962 1.304266 -0.453072 19 8 0 -0.244495 2.282599 0.438396 20 1 0 0.706622 2.122394 0.366687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578656 1.1145770 0.8024865 ********************************************************************** 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 -- -19.33017 -19.32562 -19.30942 -19.29719 -10.35431 Alpha occ. eigenvalues -- -10.35113 -10.31263 -10.28657 -10.28416 -1.25510 Alpha occ. eigenvalues -- -1.22799 -1.03861 -1.00976 -0.89730 -0.85963 Alpha occ. eigenvalues -- -0.79048 -0.72364 -0.68459 -0.63777 -0.63341 Alpha occ. eigenvalues -- -0.59709 -0.58407 -0.55261 -0.53475 -0.51539 Alpha occ. eigenvalues -- -0.51042 -0.50385 -0.48610 -0.48212 -0.47629 Alpha occ. eigenvalues -- -0.44604 -0.44273 -0.40190 -0.38462 -0.37476 Alpha occ. eigenvalues -- -0.35570 -0.29555 Alpha virt. eigenvalues -- 0.02728 0.03132 0.03879 0.04006 0.05338 Alpha virt. eigenvalues -- 0.05434 0.05684 0.06210 0.06928 0.07294 Alpha virt. eigenvalues -- 0.08290 0.09452 0.10112 0.10274 0.11094 Alpha virt. eigenvalues -- 0.11488 0.11760 0.12127 0.12350 0.12395 Alpha virt. eigenvalues -- 0.13260 0.13917 0.14386 0.14819 0.15123 Alpha virt. eigenvalues -- 0.15461 0.15889 0.16480 0.16831 0.18040 Alpha virt. eigenvalues -- 0.18430 0.19352 0.19743 0.20412 0.20658 Alpha virt. eigenvalues -- 0.21284 0.21670 0.21951 0.22550 0.22612 Alpha virt. eigenvalues -- 0.22977 0.23845 0.23992 0.24469 0.25011 Alpha virt. eigenvalues -- 0.26201 0.26263 0.26614 0.27308 0.27998 Alpha virt. eigenvalues -- 0.28677 0.28939 0.29639 0.29873 0.31123 Alpha virt. eigenvalues -- 0.31292 0.32131 0.32175 0.32597 0.32904 Alpha virt. eigenvalues -- 0.33347 0.34401 0.34696 0.34879 0.35520 Alpha virt. eigenvalues -- 0.36221 0.36674 0.37082 0.37412 0.38119 Alpha virt. eigenvalues -- 0.38310 0.39095 0.39508 0.39677 0.39982 Alpha virt. eigenvalues -- 0.40571 0.41053 0.41469 0.41863 0.42527 Alpha virt. eigenvalues -- 0.43187 0.43816 0.44107 0.44257 0.44752 Alpha virt. eigenvalues -- 0.45076 0.45509 0.46198 0.46677 0.47138 Alpha virt. eigenvalues -- 0.47617 0.48061 0.48402 0.48877 0.49405 Alpha virt. eigenvalues -- 0.49796 0.51110 0.51555 0.51719 0.51918 Alpha virt. eigenvalues -- 0.52700 0.53333 0.53624 0.54064 0.54768 Alpha virt. eigenvalues -- 0.55408 0.56095 0.56716 0.57197 0.58004 Alpha virt. eigenvalues -- 0.58655 0.59598 0.60187 0.60932 0.61171 Alpha virt. eigenvalues -- 0.61753 0.62392 0.63100 0.64130 0.64819 Alpha virt. eigenvalues -- 0.65322 0.65937 0.67142 0.67871 0.68698 Alpha virt. eigenvalues -- 0.69133 0.70625 0.70892 0.72462 0.72989 Alpha virt. eigenvalues -- 0.74382 0.75042 0.75856 0.76212 0.76616 Alpha virt. eigenvalues -- 0.76951 0.77246 0.78742 0.78882 0.79294 Alpha virt. eigenvalues -- 0.80251 0.80337 0.82247 0.82783 0.83564 Alpha virt. eigenvalues -- 0.83795 0.83972 0.85309 0.85716 0.86059 Alpha virt. eigenvalues -- 0.86700 0.87121 0.87525 0.88464 0.88896 Alpha virt. eigenvalues -- 0.89797 0.89980 0.90508 0.91367 0.91593 Alpha virt. eigenvalues -- 0.92255 0.93469 0.93924 0.94007 0.94592 Alpha virt. eigenvalues -- 0.95875 0.96379 0.96684 0.96742 0.98280 Alpha virt. eigenvalues -- 0.99098 0.99479 1.00313 1.00713 1.01439 Alpha virt. eigenvalues -- 1.01746 1.02458 1.03317 1.03784 1.04447 Alpha virt. eigenvalues -- 1.04634 1.05339 1.05455 1.06075 1.06914 Alpha virt. eigenvalues -- 1.07219 1.08190 1.08857 1.09521 1.09906 Alpha virt. eigenvalues -- 1.10603 1.11264 1.12279 1.13425 1.14229 Alpha virt. eigenvalues -- 1.14991 1.15270 1.16429 1.17070 1.17200 Alpha virt. eigenvalues -- 1.18680 1.19016 1.20109 1.20329 1.20628 Alpha virt. eigenvalues -- 1.21190 1.22412 1.23152 1.24106 1.25005 Alpha virt. eigenvalues -- 1.25682 1.26833 1.26931 1.27271 1.28492 Alpha virt. eigenvalues -- 1.29483 1.30161 1.31109 1.31565 1.31923 Alpha virt. eigenvalues -- 1.33905 1.34284 1.35257 1.35880 1.37243 Alpha virt. eigenvalues -- 1.38432 1.38905 1.39209 1.39526 1.41414 Alpha virt. eigenvalues -- 1.41638 1.42293 1.42935 1.44161 1.44445 Alpha virt. eigenvalues -- 1.45562 1.45859 1.46188 1.47597 1.48258 Alpha virt. eigenvalues -- 1.49289 1.51299 1.51560 1.52229 1.52646 Alpha virt. eigenvalues -- 1.53606 1.54048 1.54213 1.55778 1.56498 Alpha virt. eigenvalues -- 1.57208 1.57500 1.58103 1.59014 1.59420 Alpha virt. eigenvalues -- 1.59637 1.61047 1.61772 1.62547 1.62835 Alpha virt. eigenvalues -- 1.64263 1.64699 1.65326 1.66319 1.67042 Alpha virt. eigenvalues -- 1.67619 1.68779 1.69561 1.70513 1.70898 Alpha virt. eigenvalues -- 1.71984 1.72921 1.74120 1.74641 1.75995 Alpha virt. eigenvalues -- 1.76691 1.77259 1.77605 1.78598 1.79478 Alpha virt. eigenvalues -- 1.80367 1.80754 1.81752 1.83296 1.83424 Alpha virt. eigenvalues -- 1.84118 1.85413 1.86676 1.87800 1.88448 Alpha virt. eigenvalues -- 1.89339 1.89603 1.91086 1.92150 1.93167 Alpha virt. eigenvalues -- 1.95132 1.96080 1.98026 1.98354 1.99250 Alpha virt. eigenvalues -- 1.99721 2.02031 2.02375 2.03286 2.04859 Alpha virt. eigenvalues -- 2.06117 2.06710 2.07979 2.09649 2.09972 Alpha virt. eigenvalues -- 2.10074 2.12412 2.12853 2.13881 2.14264 Alpha virt. eigenvalues -- 2.15851 2.16850 2.17315 2.18323 2.20105 Alpha virt. eigenvalues -- 2.20888 2.21090 2.22922 2.23397 2.24932 Alpha virt. eigenvalues -- 2.26350 2.27321 2.28702 2.29260 2.29983 Alpha virt. eigenvalues -- 2.31650 2.33079 2.34455 2.34810 2.36668 Alpha virt. eigenvalues -- 2.39054 2.39861 2.40594 2.42494 2.43848 Alpha virt. eigenvalues -- 2.46104 2.47980 2.49260 2.50709 2.51681 Alpha virt. eigenvalues -- 2.52888 2.53101 2.53938 2.54820 2.58244 Alpha virt. eigenvalues -- 2.60026 2.62239 2.62512 2.64562 2.65992 Alpha virt. eigenvalues -- 2.68402 2.69548 2.70784 2.71313 2.74556 Alpha virt. eigenvalues -- 2.74778 2.76882 2.77663 2.79935 2.82123 Alpha virt. eigenvalues -- 2.83026 2.86033 2.86585 2.89802 2.90567 Alpha virt. eigenvalues -- 2.92450 2.94146 2.97168 2.99932 3.01785 Alpha virt. eigenvalues -- 3.02521 3.04506 3.06184 3.07249 3.08735 Alpha virt. eigenvalues -- 3.11256 3.12932 3.16158 3.16358 3.17746 Alpha virt. eigenvalues -- 3.19857 3.22102 3.22194 3.23601 3.24586 Alpha virt. eigenvalues -- 3.27507 3.28628 3.29442 3.31594 3.32735 Alpha virt. eigenvalues -- 3.34132 3.35101 3.36905 3.38153 3.39496 Alpha virt. eigenvalues -- 3.40930 3.42579 3.44593 3.45656 3.46409 Alpha virt. eigenvalues -- 3.46695 3.47452 3.48192 3.50719 3.52001 Alpha virt. eigenvalues -- 3.52633 3.54515 3.56078 3.57540 3.58359 Alpha virt. eigenvalues -- 3.59764 3.62003 3.63082 3.64105 3.66853 Alpha virt. eigenvalues -- 3.67300 3.67952 3.70438 3.71642 3.72349 Alpha virt. eigenvalues -- 3.73142 3.74209 3.75882 3.76194 3.77753 Alpha virt. eigenvalues -- 3.78718 3.81407 3.81657 3.83920 3.84955 Alpha virt. eigenvalues -- 3.85463 3.86577 3.88530 3.91103 3.91985 Alpha virt. eigenvalues -- 3.93007 3.94100 3.95266 3.96887 3.97985 Alpha virt. eigenvalues -- 3.99928 4.01173 4.02688 4.03617 4.05214 Alpha virt. eigenvalues -- 4.07041 4.07589 4.07846 4.10195 4.10984 Alpha virt. eigenvalues -- 4.12476 4.13461 4.14462 4.16171 4.16903 Alpha virt. eigenvalues -- 4.18341 4.19095 4.19739 4.22287 4.24425 Alpha virt. eigenvalues -- 4.24941 4.26006 4.26887 4.29841 4.31111 Alpha virt. eigenvalues -- 4.33901 4.36075 4.37362 4.38246 4.39340 Alpha virt. eigenvalues -- 4.40092 4.42713 4.43577 4.45739 4.45953 Alpha virt. eigenvalues -- 4.48079 4.49664 4.50588 4.51581 4.53336 Alpha virt. eigenvalues -- 4.54057 4.55310 4.58256 4.58454 4.62115 Alpha virt. eigenvalues -- 4.62407 4.62941 4.64311 4.67025 4.68374 Alpha virt. eigenvalues -- 4.70298 4.72204 4.72845 4.74492 4.75276 Alpha virt. eigenvalues -- 4.76207 4.79045 4.80404 4.83066 4.84571 Alpha virt. eigenvalues -- 4.86194 4.88614 4.90021 4.91980 4.94435 Alpha virt. eigenvalues -- 4.94909 4.96787 4.97795 4.99006 5.00161 Alpha virt. eigenvalues -- 5.01927 5.02660 5.05430 5.05801 5.07161 Alpha virt. eigenvalues -- 5.08729 5.11434 5.12453 5.12546 5.13649 Alpha virt. eigenvalues -- 5.17089 5.17240 5.20597 5.21079 5.22225 Alpha virt. eigenvalues -- 5.23445 5.25288 5.27060 5.28256 5.28957 Alpha virt. eigenvalues -- 5.29679 5.32980 5.36359 5.36421 5.41669 Alpha virt. eigenvalues -- 5.43766 5.45793 5.48960 5.51923 5.52703 Alpha virt. eigenvalues -- 5.57258 5.59937 5.61279 5.63852 5.67985 Alpha virt. eigenvalues -- 5.72202 5.73827 5.78380 5.81454 5.85845 Alpha virt. eigenvalues -- 5.87181 5.90734 5.95174 5.96732 5.98879 Alpha virt. eigenvalues -- 5.99967 6.01448 6.04497 6.10459 6.13171 Alpha virt. eigenvalues -- 6.15097 6.27197 6.29693 6.33175 6.36718 Alpha virt. eigenvalues -- 6.37644 6.41398 6.43535 6.45386 6.46816 Alpha virt. eigenvalues -- 6.50458 6.52913 6.55240 6.57305 6.58453 Alpha virt. eigenvalues -- 6.60807 6.63933 6.66320 6.69292 6.71829 Alpha virt. eigenvalues -- 6.74740 6.78111 6.80745 6.83593 6.89720 Alpha virt. eigenvalues -- 6.90205 6.92048 6.92939 6.97842 6.98763 Alpha virt. eigenvalues -- 7.00421 7.02146 7.03260 7.04960 7.07797 Alpha virt. eigenvalues -- 7.10560 7.13277 7.13783 7.20628 7.23625 Alpha virt. eigenvalues -- 7.26590 7.31262 7.35164 7.43016 7.45529 Alpha virt. eigenvalues -- 7.47541 7.63567 7.68223 7.75084 7.78002 Alpha virt. eigenvalues -- 7.79177 7.84638 8.20147 8.23374 8.34686 Alpha virt. eigenvalues -- 8.37933 14.84379 14.96168 15.58002 15.68434 Alpha virt. eigenvalues -- 16.54912 17.08144 17.62553 18.45861 19.41181 Beta occ. eigenvalues -- -19.33018 -19.32561 -19.30798 -19.29681 -10.35427 Beta occ. eigenvalues -- -10.35191 -10.30163 -10.28724 -10.28403 -1.25499 Beta occ. eigenvalues -- -1.22556 -1.03798 -1.00605 -0.88451 -0.85249 Beta occ. eigenvalues -- -0.78822 -0.71724 -0.67241 -0.63520 -0.62884 Beta occ. eigenvalues -- -0.59443 -0.58210 -0.54818 -0.52784 -0.51475 Beta occ. eigenvalues -- -0.50880 -0.49112 -0.48354 -0.48000 -0.47138 Beta occ. eigenvalues -- -0.44470 -0.43757 -0.40163 -0.38393 -0.37358 Beta occ. eigenvalues -- -0.35208 Beta virt. eigenvalues -- -0.00704 0.02817 0.03308 0.04047 0.04185 Beta virt. eigenvalues -- 0.05512 0.05693 0.05917 0.06357 0.07073 Beta virt. eigenvalues -- 0.07446 0.08478 0.09581 0.10271 0.10350 Beta virt. eigenvalues -- 0.11218 0.11677 0.11941 0.12335 0.12451 Beta virt. eigenvalues -- 0.12840 0.13377 0.14133 0.14535 0.15037 Beta virt. eigenvalues -- 0.15206 0.15592 0.15979 0.16722 0.17186 Beta virt. eigenvalues -- 0.18274 0.18567 0.19418 0.19889 0.20553 Beta virt. eigenvalues -- 0.20749 0.21421 0.21817 0.22180 0.22704 Beta virt. eigenvalues -- 0.22769 0.23116 0.23996 0.24221 0.24590 Beta virt. eigenvalues -- 0.25108 0.26250 0.26352 0.26747 0.27526 Beta virt. eigenvalues -- 0.28171 0.28838 0.29171 0.29761 0.30059 Beta virt. eigenvalues -- 0.31245 0.31503 0.32248 0.32347 0.32864 Beta virt. eigenvalues -- 0.33028 0.33395 0.34605 0.34902 0.35024 Beta virt. eigenvalues -- 0.35610 0.36510 0.36718 0.37273 0.37566 Beta virt. eigenvalues -- 0.38354 0.38488 0.39212 0.39668 0.39826 Beta virt. eigenvalues -- 0.40033 0.40838 0.41163 0.41558 0.42066 Beta virt. eigenvalues -- 0.42603 0.43451 0.43936 0.44137 0.44507 Beta virt. eigenvalues -- 0.44868 0.45141 0.45601 0.46302 0.46748 Beta virt. eigenvalues -- 0.47403 0.47689 0.48142 0.48446 0.49021 Beta virt. eigenvalues -- 0.49561 0.49931 0.51215 0.51557 0.51787 Beta virt. eigenvalues -- 0.52000 0.52805 0.53378 0.53702 0.54017 Beta virt. eigenvalues -- 0.54857 0.55597 0.56133 0.56789 0.57472 Beta virt. eigenvalues -- 0.58062 0.58757 0.59680 0.60256 0.60941 Beta virt. eigenvalues -- 0.61297 0.61883 0.62386 0.63105 0.64157 Beta virt. eigenvalues -- 0.64918 0.65312 0.65964 0.67351 0.67828 Beta virt. eigenvalues -- 0.68805 0.69302 0.70664 0.70989 0.72452 Beta virt. eigenvalues -- 0.73033 0.74345 0.75225 0.76000 0.76312 Beta virt. eigenvalues -- 0.76684 0.77159 0.77263 0.78814 0.78896 Beta virt. eigenvalues -- 0.79341 0.80319 0.80393 0.82377 0.82878 Beta virt. eigenvalues -- 0.83587 0.83824 0.84014 0.85438 0.85785 Beta virt. eigenvalues -- 0.86097 0.86783 0.87128 0.87660 0.88568 Beta virt. eigenvalues -- 0.89050 0.89851 0.89995 0.90566 0.91364 Beta virt. eigenvalues -- 0.91798 0.92289 0.93545 0.94035 0.94143 Beta virt. eigenvalues -- 0.94642 0.95973 0.96392 0.96676 0.96966 Beta virt. eigenvalues -- 0.98307 0.99145 0.99530 1.00427 1.00803 Beta virt. eigenvalues -- 1.01474 1.01760 1.02453 1.03344 1.03820 Beta virt. eigenvalues -- 1.04577 1.04661 1.05360 1.05513 1.06167 Beta virt. eigenvalues -- 1.06918 1.07283 1.08214 1.08834 1.09570 Beta virt. eigenvalues -- 1.09929 1.10761 1.11341 1.12283 1.13393 Beta virt. eigenvalues -- 1.14270 1.15051 1.15303 1.16460 1.17083 Beta virt. eigenvalues -- 1.17264 1.18736 1.19036 1.20179 1.20309 Beta virt. eigenvalues -- 1.20722 1.21250 1.22468 1.23167 1.24125 Beta virt. eigenvalues -- 1.24980 1.25701 1.26862 1.27046 1.27286 Beta virt. eigenvalues -- 1.28448 1.29534 1.30483 1.31138 1.31594 Beta virt. eigenvalues -- 1.31924 1.33831 1.34298 1.35344 1.35988 Beta virt. eigenvalues -- 1.37251 1.38449 1.38889 1.39245 1.39517 Beta virt. eigenvalues -- 1.41452 1.41665 1.42321 1.42977 1.44240 Beta virt. eigenvalues -- 1.44505 1.45616 1.45979 1.46255 1.47697 Beta virt. eigenvalues -- 1.48371 1.49521 1.51447 1.51625 1.52259 Beta virt. eigenvalues -- 1.52707 1.53779 1.54024 1.54361 1.55947 Beta virt. eigenvalues -- 1.56581 1.57290 1.57571 1.58275 1.59086 Beta virt. eigenvalues -- 1.59618 1.59880 1.61146 1.61816 1.62760 Beta virt. eigenvalues -- 1.62842 1.64349 1.64784 1.65504 1.66383 Beta virt. eigenvalues -- 1.67156 1.67720 1.68929 1.69652 1.70559 Beta virt. eigenvalues -- 1.71462 1.72109 1.73064 1.74213 1.74708 Beta virt. eigenvalues -- 1.76173 1.76805 1.77445 1.77955 1.78633 Beta virt. eigenvalues -- 1.79685 1.80511 1.81120 1.81840 1.83497 Beta virt. eigenvalues -- 1.83522 1.84289 1.85618 1.86855 1.87854 Beta virt. eigenvalues -- 1.88557 1.89475 1.89821 1.91285 1.92249 Beta virt. eigenvalues -- 1.93289 1.95354 1.96233 1.98147 1.98574 Beta virt. eigenvalues -- 1.99306 1.99881 2.02138 2.02486 2.03361 Beta virt. eigenvalues -- 2.04994 2.06352 2.07011 2.07988 2.09791 Beta virt. eigenvalues -- 2.10209 2.10397 2.12520 2.13086 2.14310 Beta virt. eigenvalues -- 2.14486 2.16002 2.17062 2.17477 2.18435 Beta virt. eigenvalues -- 2.20243 2.20954 2.21178 2.23116 2.23630 Beta virt. eigenvalues -- 2.25113 2.26597 2.27329 2.28749 2.29516 Beta virt. eigenvalues -- 2.30005 2.31810 2.33172 2.34629 2.35046 Beta virt. eigenvalues -- 2.36736 2.39329 2.39952 2.40664 2.42598 Beta virt. eigenvalues -- 2.44021 2.46309 2.48345 2.49556 2.50831 Beta virt. eigenvalues -- 2.51817 2.52952 2.53167 2.54033 2.54949 Beta virt. eigenvalues -- 2.58377 2.60296 2.62326 2.62630 2.64714 Beta virt. eigenvalues -- 2.66123 2.68529 2.69683 2.70831 2.71371 Beta virt. eigenvalues -- 2.74682 2.74797 2.76968 2.77723 2.80511 Beta virt. eigenvalues -- 2.82377 2.83187 2.86274 2.86774 2.90053 Beta virt. eigenvalues -- 2.90639 2.92847 2.94399 2.97339 3.00166 Beta virt. eigenvalues -- 3.02145 3.02875 3.05419 3.06452 3.07767 Beta virt. eigenvalues -- 3.09046 3.11775 3.13256 3.16621 3.16889 Beta virt. eigenvalues -- 3.18230 3.20138 3.22315 3.22555 3.23832 Beta virt. eigenvalues -- 3.25131 3.27817 3.29330 3.29796 3.32348 Beta virt. eigenvalues -- 3.32952 3.34389 3.35432 3.37317 3.38581 Beta virt. eigenvalues -- 3.39898 3.41507 3.43027 3.44759 3.46016 Beta virt. eigenvalues -- 3.46656 3.47021 3.47965 3.48825 3.51549 Beta virt. eigenvalues -- 3.52337 3.52999 3.54774 3.56547 3.58128 Beta virt. eigenvalues -- 3.58746 3.60026 3.62456 3.63471 3.64830 Beta virt. eigenvalues -- 3.66989 3.67561 3.68449 3.71173 3.72603 Beta virt. eigenvalues -- 3.72704 3.73522 3.75162 3.76375 3.76496 Beta virt. eigenvalues -- 3.78597 3.79145 3.81717 3.81967 3.84815 Beta virt. eigenvalues -- 3.85371 3.86501 3.86959 3.89240 3.91409 Beta virt. eigenvalues -- 3.92386 3.93249 3.94485 3.95532 3.97272 Beta virt. eigenvalues -- 3.98361 4.00400 4.01698 4.02974 4.03882 Beta virt. eigenvalues -- 4.05432 4.07191 4.07852 4.08079 4.10568 Beta virt. eigenvalues -- 4.11286 4.12603 4.13929 4.14609 4.16542 Beta virt. eigenvalues -- 4.17545 4.18683 4.19407 4.20046 4.22456 Beta virt. eigenvalues -- 4.25029 4.25086 4.26481 4.27387 4.30134 Beta virt. eigenvalues -- 4.31326 4.34200 4.36325 4.37793 4.38598 Beta virt. eigenvalues -- 4.39625 4.40427 4.42824 4.43885 4.45987 Beta virt. eigenvalues -- 4.46431 4.48668 4.50047 4.50807 4.51826 Beta virt. eigenvalues -- 4.53509 4.54305 4.55699 4.58395 4.58835 Beta virt. eigenvalues -- 4.62529 4.62622 4.63167 4.64688 4.67194 Beta virt. eigenvalues -- 4.68629 4.70524 4.72436 4.73155 4.74683 Beta virt. eigenvalues -- 4.75560 4.76446 4.79274 4.80709 4.83254 Beta virt. eigenvalues -- 4.84681 4.86502 4.88875 4.90133 4.92233 Beta virt. eigenvalues -- 4.94614 4.95172 4.97260 4.98081 4.99290 Beta virt. eigenvalues -- 5.00357 5.02411 5.02831 5.05612 5.05923 Beta virt. eigenvalues -- 5.07499 5.08910 5.11771 5.12744 5.13381 Beta virt. eigenvalues -- 5.13731 5.17270 5.17349 5.20758 5.21181 Beta virt. eigenvalues -- 5.22350 5.23768 5.25455 5.27249 5.28414 Beta virt. eigenvalues -- 5.29266 5.29830 5.33292 5.36530 5.36656 Beta virt. eigenvalues -- 5.41904 5.43887 5.46146 5.49231 5.52042 Beta virt. eigenvalues -- 5.53075 5.57475 5.60096 5.61372 5.64087 Beta virt. eigenvalues -- 5.68155 5.72328 5.73953 5.78866 5.81730 Beta virt. eigenvalues -- 5.85902 5.87525 5.91059 5.95278 5.96866 Beta virt. eigenvalues -- 5.99217 6.00146 6.01829 6.04720 6.10518 Beta virt. eigenvalues -- 6.13228 6.15224 6.27359 6.29725 6.33506 Beta virt. eigenvalues -- 6.36842 6.37740 6.41482 6.43565 6.45531 Beta virt. eigenvalues -- 6.46847 6.50686 6.53022 6.55286 6.57389 Beta virt. eigenvalues -- 6.58513 6.60852 6.63974 6.66416 6.69413 Beta virt. eigenvalues -- 6.71877 6.74884 6.78182 6.80761 6.83748 Beta virt. eigenvalues -- 6.89739 6.90228 6.92135 6.92959 6.97899 Beta virt. eigenvalues -- 6.98925 7.00465 7.02203 7.03314 7.05047 Beta virt. eigenvalues -- 7.07938 7.10764 7.13295 7.13882 7.20749 Beta virt. eigenvalues -- 7.23671 7.26666 7.31306 7.35187 7.43183 Beta virt. eigenvalues -- 7.45828 7.47613 7.63620 7.68321 7.75197 Beta virt. eigenvalues -- 7.78102 7.79289 7.84756 8.20303 8.23382 Beta virt. eigenvalues -- 8.34790 8.37970 14.84533 14.96354 15.58020 Beta virt. eigenvalues -- 15.68507 16.56300 17.08207 17.62567 18.45941 Beta virt. eigenvalues -- 19.41546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384989 0.342716 -0.004922 -0.040749 0.041103 0.009974 2 C 0.342716 6.203633 0.385628 0.462860 -0.327629 -0.225778 3 H -0.004922 0.385628 0.416998 -0.012646 -0.017007 0.001257 4 H -0.040749 0.462860 -0.012646 0.439855 -0.080871 -0.040156 5 C 0.041103 -0.327629 -0.017007 -0.080871 5.890058 0.417562 6 H 0.009974 -0.225778 0.001257 -0.040156 0.417562 0.734524 7 C -0.010983 0.075341 0.000351 0.006716 -0.103591 -0.157371 8 H 0.008654 -0.024633 -0.017980 -0.004458 -0.051816 0.009475 9 C -0.023938 0.036137 -0.014274 0.018255 0.023768 -0.046596 10 H -0.003086 0.011384 0.002317 0.003212 -0.023027 -0.015075 11 C 0.000997 -0.012779 0.000881 -0.003953 -0.047919 0.019736 12 H -0.000282 -0.000829 0.000027 -0.000058 -0.002765 0.000275 13 H -0.000445 -0.000936 0.001002 -0.000239 0.001272 0.001584 14 H 0.000769 0.000000 0.000070 -0.000336 0.003479 -0.000207 15 O -0.004306 0.082721 0.017668 0.015572 -0.094769 -0.035346 16 O 0.003148 0.044104 -0.002464 -0.024893 -0.141933 -0.005713 17 H -0.001244 -0.008651 -0.000052 -0.000691 0.004056 0.023715 18 O 0.002571 -0.000318 0.002847 -0.003457 0.069886 0.061339 19 O -0.000328 -0.003044 -0.000833 0.000458 -0.013028 -0.007472 20 H 0.000150 0.001767 -0.001326 0.000234 0.004770 -0.013207 7 8 9 10 11 12 1 H -0.010983 0.008654 -0.023938 -0.003086 0.000997 -0.000282 2 C 0.075341 -0.024633 0.036137 0.011384 -0.012779 -0.000829 3 H 0.000351 -0.017980 -0.014274 0.002317 0.000881 0.000027 4 H 0.006716 -0.004458 0.018255 0.003212 -0.003953 -0.000058 5 C -0.103591 -0.051816 0.023768 -0.023027 -0.047919 -0.002765 6 H -0.157371 0.009475 -0.046596 -0.015075 0.019736 0.000275 7 C 5.628269 0.363031 -0.393593 -0.016530 0.057728 0.004960 8 H 0.363031 0.609587 -0.220232 0.021784 -0.002119 -0.008040 9 C -0.393593 -0.220232 7.269726 0.161864 -0.128487 -0.015340 10 H -0.016530 0.021784 0.161864 0.553930 -0.071843 -0.002784 11 C 0.057728 -0.002119 -0.128487 -0.071843 5.991260 0.373552 12 H 0.004960 -0.008040 -0.015340 -0.002784 0.373552 0.339224 13 H -0.001921 -0.003676 0.015289 -0.003241 0.381992 0.012473 14 H -0.008777 0.000903 -0.022103 -0.013808 0.397903 -0.010013 15 O -0.071917 -0.007266 0.029869 -0.001844 0.000346 0.000285 16 O -0.020022 -0.005604 0.001354 0.002169 -0.000018 0.000049 17 H 0.000069 0.000358 0.001133 0.000272 0.000345 0.000010 18 O -0.127041 -0.092015 0.002379 -0.017127 0.011317 0.012592 19 O -0.077871 0.054529 -0.025077 0.001064 0.010389 -0.000904 20 H -0.020125 0.007134 0.010611 0.001225 -0.004298 -0.000520 13 14 15 16 17 18 1 H -0.000445 0.000769 -0.004306 0.003148 -0.001244 0.002571 2 C -0.000936 0.000000 0.082721 0.044104 -0.008651 -0.000318 3 H 0.001002 0.000070 0.017668 -0.002464 -0.000052 0.002847 4 H -0.000239 -0.000336 0.015572 -0.024893 -0.000691 -0.003457 5 C 0.001272 0.003479 -0.094769 -0.141933 0.004056 0.069886 6 H 0.001584 -0.000207 -0.035346 -0.005713 0.023715 0.061339 7 C -0.001921 -0.008777 -0.071917 -0.020022 0.000069 -0.127041 8 H -0.003676 0.000903 -0.007266 -0.005604 0.000358 -0.092015 9 C 0.015289 -0.022103 0.029869 0.001354 0.001133 0.002379 10 H -0.003241 -0.013808 -0.001844 0.002169 0.000272 -0.017127 11 C 0.381992 0.397903 0.000346 -0.000018 0.000345 0.011317 12 H 0.012473 -0.010013 0.000285 0.000049 0.000010 0.012592 13 H 0.356213 -0.010573 -0.000074 0.000026 0.000052 -0.007847 14 H -0.010573 0.400032 -0.000382 -0.000098 0.000009 0.003114 15 O -0.000074 -0.000382 8.694276 -0.194337 0.033251 -0.001250 16 O 0.000026 -0.000098 -0.194337 8.488501 0.195211 0.002783 17 H 0.000052 0.000009 0.033251 0.195211 0.574064 -0.002469 18 O -0.007847 0.003114 -0.001250 0.002783 -0.002469 8.764677 19 O 0.000092 -0.000570 -0.011528 0.003367 -0.000142 -0.216685 20 H -0.000637 -0.000043 0.013777 0.001035 0.000023 0.026474 19 20 1 H -0.000328 0.000150 2 C -0.003044 0.001767 3 H -0.000833 -0.001326 4 H 0.000458 0.000234 5 C -0.013028 0.004770 6 H -0.007472 -0.013207 7 C -0.077871 -0.020125 8 H 0.054529 0.007134 9 C -0.025077 0.010611 10 H 0.001064 0.001225 11 C 0.010389 -0.004298 12 H -0.000904 -0.000520 13 H 0.000092 -0.000637 14 H -0.000570 -0.000043 15 O -0.011528 0.013777 16 O 0.003367 0.001035 17 H -0.000142 0.000023 18 O -0.216685 0.026474 19 O 8.519837 0.177348 20 H 0.177348 0.548048 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006550 0.007633 0.001181 -0.007375 -0.000106 -0.001537 2 C 0.007633 0.025164 0.002729 -0.010322 -0.005286 0.000819 3 H 0.001181 0.002729 -0.002407 -0.001706 -0.000235 -0.000819 4 H -0.007375 -0.010322 -0.001706 0.015766 -0.000653 0.001567 5 C -0.000106 -0.005286 -0.000235 -0.000653 0.012920 -0.002486 6 H -0.001537 0.000819 -0.000819 0.001567 -0.002486 -0.005575 7 C 0.005856 0.010121 0.000720 -0.004758 0.000438 -0.000514 8 H 0.001500 0.002554 0.000118 -0.001419 -0.002218 0.002122 9 C -0.017401 -0.012046 -0.002093 0.011657 -0.018167 -0.000008 10 H -0.002155 -0.005536 -0.000632 0.000719 0.009102 0.001041 11 C 0.001409 0.001171 -0.000136 -0.000674 -0.001871 -0.001780 12 H -0.000344 -0.000299 -0.000008 0.000025 -0.000503 0.000131 13 H -0.000122 -0.000500 -0.000091 0.000025 0.000527 -0.000071 14 H 0.000653 0.000680 0.000034 -0.000077 0.000069 -0.000165 15 O -0.001134 -0.001521 -0.000824 0.002359 0.001327 0.000499 16 O 0.000144 -0.000209 0.000167 -0.000785 0.000332 -0.000059 17 H 0.000098 0.000212 0.000057 -0.000235 -0.000389 0.000054 18 O -0.000465 -0.001216 -0.000267 0.000192 0.005622 -0.000751 19 O 0.000275 0.000625 0.000169 -0.000150 -0.001548 0.000196 20 H 0.000099 0.000089 0.000069 -0.000123 0.000505 0.000146 7 8 9 10 11 12 1 H 0.005856 0.001500 -0.017401 -0.002155 0.001409 -0.000344 2 C 0.010121 0.002554 -0.012046 -0.005536 0.001171 -0.000299 3 H 0.000720 0.000118 -0.002093 -0.000632 -0.000136 -0.000008 4 H -0.004758 -0.001419 0.011657 0.000719 -0.000674 0.000025 5 C 0.000438 -0.002218 -0.018167 0.009102 -0.001871 -0.000503 6 H -0.000514 0.002122 -0.000008 0.001041 -0.001780 0.000131 7 C -0.053404 0.028094 -0.026431 0.005256 0.022290 -0.001815 8 H 0.028094 0.035607 -0.040959 -0.000526 0.003970 -0.000189 9 C -0.026431 -0.040959 1.314795 -0.042648 -0.089797 -0.004464 10 H 0.005256 -0.000526 -0.042648 -0.081526 0.007082 0.001667 11 C 0.022290 0.003970 -0.089797 0.007082 -0.028599 0.015255 12 H -0.001815 -0.000189 -0.004464 0.001667 0.015255 0.041393 13 H 0.002649 0.000915 -0.010419 0.001258 0.002457 0.000932 14 H 0.003910 0.000034 -0.005356 -0.001911 0.007751 -0.007498 15 O -0.004985 -0.002155 0.003114 -0.000038 -0.000219 0.000130 16 O 0.000164 0.000267 -0.000200 0.000025 -0.000010 -0.000002 17 H 0.000552 0.000081 -0.000234 -0.000044 -0.000009 -0.000008 18 O -0.019315 -0.014572 0.002034 -0.000052 0.002586 0.000117 19 O 0.006226 0.002761 -0.001619 -0.000408 0.000388 -0.000296 20 H -0.000610 -0.000336 -0.000158 -0.000079 0.000159 -0.000042 13 14 15 16 17 18 1 H -0.000122 0.000653 -0.001134 0.000144 0.000098 -0.000465 2 C -0.000500 0.000680 -0.001521 -0.000209 0.000212 -0.001216 3 H -0.000091 0.000034 -0.000824 0.000167 0.000057 -0.000267 4 H 0.000025 -0.000077 0.002359 -0.000785 -0.000235 0.000192 5 C 0.000527 0.000069 0.001327 0.000332 -0.000389 0.005622 6 H -0.000071 -0.000165 0.000499 -0.000059 0.000054 -0.000751 7 C 0.002649 0.003910 -0.004985 0.000164 0.000552 -0.019315 8 H 0.000915 0.000034 -0.002155 0.000267 0.000081 -0.014572 9 C -0.010419 -0.005356 0.003114 -0.000200 -0.000234 0.002034 10 H 0.001258 -0.001911 -0.000038 0.000025 -0.000044 -0.000052 11 C 0.002457 0.007751 -0.000219 -0.000010 -0.000009 0.002586 12 H 0.000932 -0.007498 0.000130 -0.000002 -0.000008 0.000117 13 H 0.000968 0.003462 -0.000037 0.000002 -0.000001 0.001024 14 H 0.003462 0.011931 -0.000064 0.000000 0.000003 -0.000397 15 O -0.000037 -0.000064 0.000645 -0.000144 -0.000240 0.000929 16 O 0.000002 0.000000 -0.000144 0.000335 0.000102 -0.000023 17 H -0.000001 0.000003 -0.000240 0.000102 -0.000020 0.000075 18 O 0.001024 -0.000397 0.000929 -0.000023 0.000075 0.069574 19 O -0.000123 0.000141 -0.000519 0.000097 -0.000005 -0.005218 20 H 0.000002 0.000031 0.000088 0.000003 -0.000031 0.000276 19 20 1 H 0.000275 0.000099 2 C 0.000625 0.000089 3 H 0.000169 0.000069 4 H -0.000150 -0.000123 5 C -0.001548 0.000505 6 H 0.000196 0.000146 7 C 0.006226 -0.000610 8 H 0.002761 -0.000336 9 C -0.001619 -0.000158 10 H -0.000408 -0.000079 11 C 0.000388 0.000159 12 H -0.000296 -0.000042 13 H -0.000123 0.000002 14 H 0.000141 0.000031 15 O -0.000519 0.000088 16 O 0.000097 0.000003 17 H -0.000005 -0.000031 18 O -0.005218 0.000276 19 O 0.018695 0.000544 20 H 0.000544 -0.000292 Mulliken charges and spin densities: 1 2 1 H 0.295212 -0.005241 2 C -1.041694 0.014864 3 H 0.242457 -0.003974 4 H 0.265343 0.004031 5 C 0.448400 -0.002620 6 H 0.267479 -0.007190 7 C 0.873279 -0.025559 8 H 0.362386 0.015649 9 C -0.680746 1.059600 10 H 0.409143 -0.109408 11 C -0.975028 -0.058579 12 H 0.298084 0.044183 13 H 0.259594 0.002855 14 H 0.260630 0.013232 15 O -0.464746 -0.002789 16 O -0.346666 0.000206 17 H 0.180681 0.000018 18 O -0.491770 0.040152 19 O -0.409599 0.020229 20 H 0.247560 0.000340 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.238681 0.009680 5 C 0.715878 -0.009811 7 C 1.235665 -0.009909 9 C -0.271603 0.950192 11 C -0.156720 0.001691 15 O -0.464746 -0.002789 16 O -0.165985 0.000224 18 O -0.491770 0.040152 19 O -0.162039 0.020569 Electronic spatial extent (au): = 1451.1089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1776 Y= -2.2418 Z= -1.1612 Tot= 2.5309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6717 YY= -58.0398 ZZ= -53.1395 XY= 5.9580 XZ= -4.4990 YZ= -0.3640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9453 YY= -3.4228 ZZ= 1.4775 XY= 5.9580 XZ= -4.4990 YZ= -0.3640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7465 YYY= 3.7813 ZZZ= -1.9900 XYY= 16.2348 XXY= 11.2355 XXZ= -14.3631 XZZ= 10.8138 YZZ= 3.6760 YYZ= -2.6728 XYZ= -4.8716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.0116 YYYY= -583.9535 ZZZZ= -122.4109 XXXY= 27.8676 XXXZ= -43.7290 YYYX= 19.5903 YYYZ= 3.8335 ZZZX= -13.6586 ZZZY= -0.2673 XXYY= -269.7989 XXZZ= -194.4122 YYZZ= -115.4184 XXYZ= -8.7983 YYXZ= 4.1524 ZZXY= 5.6708 N-N= 5.017605487658D+02 E-N=-2.170749004182D+03 KE= 4.949952928865D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00111 4.94888 1.76588 1.65077 2 C(13) 0.00624 7.01790 2.50416 2.34092 3 H(1) -0.00004 -0.17510 -0.06248 -0.05841 4 H(1) 0.00093 4.14275 1.47823 1.38187 5 C(13) -0.00026 -0.29656 -0.10582 -0.09892 6 H(1) -0.00007 -0.33218 -0.11853 -0.11080 7 C(13) -0.01838 -20.66740 -7.37464 -6.89390 8 H(1) 0.00920 41.11921 14.67235 13.71589 9 C(13) 0.03744 42.09503 15.02055 14.04139 10 H(1) -0.01294 -57.83691 -20.63765 -19.29232 11 C(13) -0.02609 -29.32480 -10.46382 -9.78170 12 H(1) 0.02968 132.66874 47.33950 44.25353 13 H(1) 0.01018 45.50738 16.23816 15.17963 14 H(1) 0.00475 21.24662 7.58132 7.08711 15 O(17) -0.00037 0.22558 0.08049 0.07524 16 O(17) 0.00113 -0.68302 -0.24372 -0.22783 17 H(1) 0.00003 0.13176 0.04702 0.04395 18 O(17) 0.10764 -65.25053 -23.28301 -21.76523 19 O(17) 0.00000 -0.00244 -0.00087 -0.00081 20 H(1) -0.00015 -0.64960 -0.23179 -0.21668 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006214 0.001966 -0.008181 2 Atom 0.012027 -0.006473 -0.005554 3 Atom 0.003221 -0.003237 0.000017 4 Atom 0.003667 -0.001481 -0.002186 5 Atom 0.012963 -0.008330 -0.004634 6 Atom 0.009245 -0.005731 -0.003514 7 Atom 0.007269 -0.001589 -0.005680 8 Atom -0.002953 -0.000743 0.003697 9 Atom -0.525254 0.327993 0.197260 10 Atom -0.068884 0.023791 0.045093 11 Atom 0.005510 0.000876 -0.006386 12 Atom 0.008790 0.000032 -0.008822 13 Atom 0.003685 -0.006049 0.002364 14 Atom 0.015614 -0.008203 -0.007411 15 Atom 0.003950 -0.000404 -0.003545 16 Atom 0.002832 -0.001506 -0.001326 17 Atom 0.001872 -0.000838 -0.001034 18 Atom -0.094917 0.046522 0.048394 19 Atom -0.021178 0.066483 -0.045305 20 Atom 0.003427 0.001005 -0.004432 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008469 0.002087 -0.000664 2 Atom -0.002000 0.007818 -0.000146 3 Atom -0.002402 0.004949 -0.001416 4 Atom -0.002350 0.000411 -0.000037 5 Atom 0.003128 -0.000282 -0.001471 6 Atom 0.000242 -0.005147 -0.000786 7 Atom 0.005591 0.008805 0.007802 8 Atom 0.007613 0.010989 0.008047 9 Atom -0.155089 0.142857 -0.809268 10 Atom -0.021282 -0.010625 0.032649 11 Atom -0.010330 -0.002587 -0.011976 12 Atom -0.011168 -0.000039 -0.002557 13 Atom -0.004104 -0.011975 0.005602 14 Atom 0.005632 -0.000817 -0.000504 15 Atom 0.000142 0.000714 -0.002888 16 Atom 0.002005 -0.000729 -0.000225 17 Atom 0.000732 -0.000465 -0.000174 18 Atom 0.021081 -0.035064 -0.128438 19 Atom 0.042645 0.010958 0.036248 20 Atom 0.002704 0.000542 0.001839 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.550 -1.623 -1.518 -0.1917 -0.0930 0.9770 1 H(1) Bbb -0.0045 -2.398 -0.856 -0.800 0.5860 0.7877 0.1899 Bcc 0.0130 6.947 2.479 2.317 0.7873 -0.6090 0.0966 Baa -0.0087 -1.166 -0.416 -0.389 -0.3627 -0.2685 0.8924 2 C(13) Bbb -0.0065 -0.870 -0.310 -0.290 -0.0156 0.9592 0.2823 Bcc 0.0152 2.036 0.726 0.679 0.9318 -0.0885 0.3521 Baa -0.0041 -2.180 -0.778 -0.727 0.4471 0.8610 -0.2422 3 H(1) Bbb -0.0034 -1.841 -0.657 -0.614 -0.4258 0.4430 0.7889 Bcc 0.0075 4.021 1.435 1.341 0.7866 -0.2496 0.5647 Baa -0.0024 -1.305 -0.466 -0.435 0.3489 0.8321 -0.4311 4 H(1) Bbb -0.0022 -1.150 -0.410 -0.384 0.1067 0.4217 0.9004 Bcc 0.0046 2.455 0.876 0.819 0.9311 -0.3601 0.0583 Baa -0.0092 -1.237 -0.441 -0.413 -0.1297 0.9464 0.2957 5 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 0.0683 -0.2890 0.9549 Bcc 0.0134 1.802 0.643 0.601 0.9892 0.1441 -0.0272 Baa -0.0062 -3.324 -1.186 -1.109 0.1756 0.8057 0.5658 6 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.2856 -0.5917 0.7539 Bcc 0.0111 5.910 2.109 1.971 0.9421 0.0292 -0.3339 Baa -0.0126 -1.689 -0.603 -0.564 -0.2404 -0.4773 0.8452 7 C(13) Bbb -0.0034 -0.460 -0.164 -0.154 -0.6041 0.7551 0.2546 Bcc 0.0160 2.150 0.767 0.717 0.7598 0.4494 0.4698 Baa -0.0114 -6.096 -2.175 -2.033 0.8414 -0.2321 -0.4880 8 H(1) Bbb -0.0068 -3.638 -1.298 -1.214 -0.0871 0.8330 -0.5464 Bcc 0.0182 9.734 3.473 3.247 0.5333 0.5023 0.6807 Baa -0.5526 -74.152 -26.459 -24.734 0.9906 0.1258 -0.0530 9 C(13) Bbb -0.5493 -73.707 -26.300 -24.586 -0.0459 0.6729 0.7383 Bcc 1.1019 147.858 52.760 49.320 -0.1285 0.7289 -0.6724 Baa -0.0736 -39.294 -14.021 -13.107 0.9786 0.2031 0.0317 10 H(1) Bbb 0.0017 0.887 0.316 0.296 -0.1408 0.7745 -0.6167 Bcc 0.0720 38.407 13.704 12.811 -0.1498 0.5991 0.7866 Baa -0.0183 -2.458 -0.877 -0.820 0.3464 0.6236 0.7008 11 C(13) Bbb 0.0028 0.370 0.132 0.123 0.6838 0.3436 -0.6437 Bcc 0.0156 2.089 0.745 0.697 -0.6422 0.7022 -0.3074 Baa -0.0105 -5.588 -1.994 -1.864 0.2998 0.5143 0.8035 12 H(1) Bbb -0.0060 -3.208 -1.145 -1.070 0.4841 0.6437 -0.5927 Bcc 0.0165 8.796 3.139 2.934 0.8220 -0.5667 0.0560 Baa -0.0098 -5.229 -1.866 -1.744 0.4558 -0.5483 0.7011 13 H(1) Bbb -0.0072 -3.865 -1.379 -1.289 0.5661 0.7865 0.2471 Bcc 0.0170 9.094 3.245 3.033 0.6869 -0.2843 -0.6688 Baa -0.0095 -5.077 -1.811 -1.693 -0.2116 0.9659 0.1492 14 H(1) Bbb -0.0074 -3.947 -1.408 -1.317 0.0687 -0.1376 0.9881 Bcc 0.0169 9.023 3.220 3.010 0.9749 0.2194 -0.0373 Baa -0.0053 0.384 0.137 0.128 -0.0740 0.5073 0.8586 15 O(17) Bbb 0.0013 -0.093 -0.033 -0.031 0.0885 0.8609 -0.5010 Bcc 0.0040 -0.291 -0.104 -0.097 0.9933 -0.0389 0.1086 Baa -0.0023 0.166 0.059 0.055 -0.3714 0.9263 -0.0641 16 O(17) Bbb -0.0014 0.104 0.037 0.035 0.1149 0.1144 0.9868 Bcc 0.0037 -0.270 -0.096 -0.090 0.9214 0.3591 -0.1489 Baa -0.0011 -0.607 -0.216 -0.202 0.0290 0.4486 0.8933 17 H(1) Bbb -0.0010 -0.532 -0.190 -0.178 -0.2877 0.8596 -0.4223 Bcc 0.0021 1.139 0.406 0.380 0.9573 0.2448 -0.1540 Baa -0.1046 7.567 2.700 2.524 0.9164 0.1772 0.3588 18 O(17) Bbb -0.0770 5.575 1.989 1.860 -0.3740 0.6982 0.6104 Bcc 0.1816 -13.142 -4.689 -4.384 -0.1424 -0.6936 0.7062 Baa -0.0562 4.063 1.450 1.355 0.0775 -0.3073 0.9485 19 O(17) Bbb -0.0379 2.740 0.978 0.914 0.9309 -0.3182 -0.1792 Bcc 0.0940 -6.803 -2.427 -2.269 0.3569 0.8968 0.2614 Baa -0.0050 -2.671 -0.953 -0.891 0.0377 -0.3078 0.9507 20 H(1) Bbb -0.0004 -0.210 -0.075 -0.070 -0.5813 0.7671 0.2714 Bcc 0.0054 2.881 1.028 0.961 0.8128 0.5629 0.1501 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.20797999 49,-2.6947131567,0.0999085716\C,0.9251918329,-1.9634254988,0.470585087 8\H,0.8026151865,-1.8719883972,1.5501493866\H,1.9287343661,-2.32777736 24,0.2622092029\C,0.7094929358,-0.6200848626,-0.1971830395\H,0.7842185 203,-0.7069585048,-1.2862867443\C,-0.6480696654,0.0010071654,0.1382914 711\H,-0.7384109867,0.1330797186,1.2221776407\C,-1.7731177578,-0.81525 16123,-0.3822400614\H,-1.5930081833,-1.4732922918,-1.222889881\C,-3.16 39608994,-0.5317006914,0.04061283\H,-3.550606786,0.3643960418,-0.45940 75601\H,-3.2201964863,-0.3339901998,1.1134216149\H,-3.8335961513,-1.35 64043121,-0.1992994147\O,1.683175073,0.3338395882,0.2341376168\O,2.947 704726,-0.0317116573,-0.300150417\H,3.0131597825,0.5502233927,-1.06524 07476\O,-0.7716736276,1.3048984617,-0.4515708301\O,-0.2440401742,2.282 3987978,0.4401199141\H,0.7068162999,2.1202593808,0.369309359\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.83594\S2=0.754877\S2-1=0.\S2A=0.750 018\RMSD=4.785e-09\RMSF=1.058e-05\Dipole=0.0684967,-0.8822546,-0.45655 46\Quadrupole=1.4701447,-2.5627147,1.09257,4.4208983,-3.3462752,-0.258 9427\PG=C01 [X(C5H11O4)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 4 days 3 hours 15 minutes 3.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 11:07:25 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-p165.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2079799949,-2.6947131567,0.0999085716 C,0,0.9251918329,-1.9634254988,0.4705850878 H,0,0.8026151865,-1.8719883972,1.5501493866 H,0,1.9287343661,-2.3277773624,0.2622092029 C,0,0.7094929358,-0.6200848626,-0.1971830395 H,0,0.7842185203,-0.7069585048,-1.2862867443 C,0,-0.6480696654,0.0010071654,0.1382914711 H,0,-0.7384109867,0.1330797186,1.2221776407 C,0,-1.7731177578,-0.8152516123,-0.3822400614 H,0,-1.5930081833,-1.4732922918,-1.222889881 C,0,-3.1639608994,-0.5317006914,0.04061283 H,0,-3.550606786,0.3643960418,-0.4594075601 H,0,-3.2201964863,-0.3339901998,1.1134216149 H,0,-3.8335961513,-1.3564043121,-0.1992994147 O,0,1.683175073,0.3338395882,0.2341376168 O,0,2.947704726,-0.0317116573,-0.300150417 H,0,3.0131597825,0.5502233927,-1.0652407476 O,0,-0.7716736276,1.3048984617,-0.4515708301 O,0,-0.2440401742,2.2823987978,0.4401199141 H,0,0.7068162999,2.1202593808,0.369309359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5156 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0951 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5301 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4297 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4842 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4364 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0827 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4811 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4206 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9635 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4244 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9672 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6148 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5043 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5731 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7519 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.2377 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1073 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.9871 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.9202 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 111.1948 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1065 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 107.8476 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 105.5012 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.8149 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.8632 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.7792 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5325 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.8414 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.8559 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.7163 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.4239 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.6212 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.9385 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3089 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.6865 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.366 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.5511 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7693 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 108.7271 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.7539 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.5106 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.7295 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.2709 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.3031 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -177.3258 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.3874 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.8134 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 62.5577 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.6239 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.8022 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -57.431 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.7664 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -64.3458 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 176.5481 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -178.0466 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 58.8412 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -60.2649 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -62.8762 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 174.0116 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 54.9055 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 69.7841 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) -52.1146 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -167.463 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -24.0156 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 168.7437 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -146.7205 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 46.0389 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 97.3833 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -69.8573 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -87.9627 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 31.6198 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 149.9544 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 75.3862 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -42.8486 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -164.6379 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -91.7395 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 150.0257 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 28.2364 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 98.9529 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 72.6899 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 0.207980 -2.694713 0.099909 2 6 0 0.925192 -1.963425 0.470585 3 1 0 0.802615 -1.871988 1.550149 4 1 0 1.928734 -2.327777 0.262209 5 6 0 0.709493 -0.620085 -0.197183 6 1 0 0.784219 -0.706959 -1.286287 7 6 0 -0.648070 0.001007 0.138291 8 1 0 -0.738411 0.133080 1.222178 9 6 0 -1.773118 -0.815252 -0.382240 10 1 0 -1.593008 -1.473292 -1.222890 11 6 0 -3.163961 -0.531701 0.040613 12 1 0 -3.550607 0.364396 -0.459408 13 1 0 -3.220196 -0.333990 1.113422 14 1 0 -3.833596 -1.356404 -0.199299 15 8 0 1.683175 0.333840 0.234138 16 8 0 2.947705 -0.031712 -0.300150 17 1 0 3.013160 0.550223 -1.065241 18 8 0 -0.771674 1.304898 -0.451571 19 8 0 -0.244040 2.282399 0.440120 20 1 0 0.706816 2.120259 0.369309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089300 0.000000 3 H 1.770216 1.090342 0.000000 4 H 1.766912 1.087782 1.770502 0.000000 5 C 2.154962 1.515587 2.151535 2.147977 0.000000 6 H 2.490935 2.164528 3.066432 2.516905 1.095115 7 C 2.828640 2.538615 2.757887 3.475415 1.530122 8 H 3.186151 2.779892 2.550025 3.753801 2.162930 9 C 2.773011 3.053930 3.388985 4.050526 2.497137 10 H 2.546610 3.073991 3.686152 3.916419 2.661118 11 C 4.006510 4.353835 4.450708 5.404678 3.881753 12 H 4.878315 5.129953 5.290584 6.147496 4.380230 13 H 4.283995 4.500282 4.328878 5.586702 4.152348 14 H 4.267896 4.843891 4.982053 5.861826 4.602372 15 O 3.371402 2.430612 2.715318 2.673068 1.429708 16 O 3.841577 2.901053 3.378111 2.574192 2.316544 17 H 4.444797 3.610651 4.194506 3.349775 2.725808 18 O 4.154605 3.796270 4.071594 4.582360 2.442156 19 O 5.009163 4.403982 4.425673 5.099640 3.120864 20 H 4.848234 4.090773 4.164325 4.614064 2.798287 6 7 8 9 10 6 H 0.000000 7 C 2.140581 0.000000 8 H 3.052287 1.095634 0.000000 9 C 2.714590 1.484239 2.131691 0.000000 10 H 2.498498 2.217946 3.047806 1.082658 0.000000 11 C 4.168873 2.573524 2.778726 1.481098 2.225068 12 H 4.541172 2.985635 3.284765 2.134711 2.791451 13 H 4.683273 2.771090 2.527695 2.136037 3.066611 14 H 4.788270 3.479097 3.717436 2.138197 2.466097 15 O 2.050140 2.356834 2.623091 3.694089 4.015225 16 O 2.471658 3.622554 3.991502 4.786109 4.852595 17 H 2.568569 3.892908 4.413680 5.023889 5.033513 18 O 2.676774 1.436436 2.043453 2.345791 2.997977 19 O 3.601951 2.336469 2.339998 3.551027 4.323255 20 H 3.277217 2.525929 2.600952 3.915626 4.553889 11 12 13 14 15 11 C 0.000000 12 H 1.096588 0.000000 13 H 1.092323 1.752343 0.000000 14 H 1.089085 1.763205 1.773366 0.000000 15 O 4.927610 5.279622 5.026151 5.786152 0.000000 16 O 6.141544 6.512320 6.335027 6.910212 1.420608 17 H 6.367911 6.594285 6.662067 7.159829 1.871915 18 O 3.055876 2.933782 3.336229 4.064670 2.727533 19 O 4.074886 3.926992 4.019494 5.151180 2.748358 20 H 4.703600 4.679261 4.690253 5.746812 2.040305 16 17 18 19 20 16 O 0.000000 17 H 0.963481 0.000000 18 O 3.955152 3.907824 0.000000 19 O 4.011277 3.984457 1.424435 0.000000 20 H 3.178166 3.137223 1.877389 0.967177 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 0.217245 -2.693505 0.096491 2 6 0 0.933316 -1.960868 0.466710 3 1 0 0.811528 -1.869956 1.546408 4 1 0 1.937402 -2.323144 0.257336 5 6 0 0.714309 -0.617794 -0.200516 6 1 0 0.788228 -0.704237 -1.289709 7 6 0 -0.644199 0.000475 0.136341 8 1 0 -0.733830 0.132087 1.220343 9 6 0 -1.768069 -0.817915 -0.383388 10 1 0 -1.587392 -1.475376 -1.224370 11 6 0 -3.159099 -0.537276 0.040791 12 1 0 -3.548000 0.358168 -0.458650 13 1 0 -3.214766 -0.339955 1.113701 14 1 0 -3.827287 -1.363266 -0.198732 15 8 0 1.686455 0.337980 0.230174 16 8 0 2.951237 -0.024885 -0.305347 17 1 0 3.014830 0.557377 -1.070345 18 8 0 -0.770962 1.304266 -0.453072 19 8 0 -0.244495 2.282599 0.438396 20 1 0 0.706622 2.122394 0.366687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578656 1.1145770 0.8024865 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 501.7717291295 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 = 501.7605487658 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-p165.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 = 0.7549 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) = -497.835939985 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.10116262D+03 **** Warning!!: The largest beta MO coefficient is 0.10214808D+03 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= 6.53D+01 1.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.89D+00 2.96D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-01 7.34D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.78D-03 1.10D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.89D-05 1.18D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 8.99D-07 1.11D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 9.11D-09 7.73D-06. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.26D-11 6.08D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.06D-13 5.94D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.89D-14 1.02D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 85.28 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 -- -19.33017 -19.32562 -19.30942 -19.29719 -10.35431 Alpha occ. eigenvalues -- -10.35113 -10.31263 -10.28657 -10.28416 -1.25510 Alpha occ. eigenvalues -- -1.22799 -1.03861 -1.00976 -0.89730 -0.85963 Alpha occ. eigenvalues -- -0.79048 -0.72364 -0.68459 -0.63777 -0.63341 Alpha occ. eigenvalues -- -0.59709 -0.58407 -0.55261 -0.53475 -0.51539 Alpha occ. eigenvalues -- -0.51042 -0.50385 -0.48610 -0.48212 -0.47629 Alpha occ. eigenvalues -- -0.44604 -0.44273 -0.40190 -0.38462 -0.37476 Alpha occ. eigenvalues -- -0.35570 -0.29555 Alpha virt. eigenvalues -- 0.02728 0.03132 0.03879 0.04006 0.05338 Alpha virt. eigenvalues -- 0.05434 0.05684 0.06210 0.06928 0.07294 Alpha virt. eigenvalues -- 0.08290 0.09452 0.10112 0.10274 0.11094 Alpha virt. eigenvalues -- 0.11488 0.11760 0.12127 0.12350 0.12395 Alpha virt. eigenvalues -- 0.13260 0.13917 0.14386 0.14819 0.15123 Alpha virt. eigenvalues -- 0.15461 0.15889 0.16480 0.16831 0.18040 Alpha virt. eigenvalues -- 0.18430 0.19352 0.19743 0.20412 0.20658 Alpha virt. eigenvalues -- 0.21284 0.21670 0.21951 0.22550 0.22612 Alpha virt. eigenvalues -- 0.22977 0.23845 0.23992 0.24469 0.25011 Alpha virt. eigenvalues -- 0.26201 0.26263 0.26614 0.27308 0.27998 Alpha virt. eigenvalues -- 0.28677 0.28939 0.29639 0.29873 0.31123 Alpha virt. eigenvalues -- 0.31292 0.32131 0.32175 0.32597 0.32904 Alpha virt. eigenvalues -- 0.33347 0.34401 0.34696 0.34879 0.35520 Alpha virt. eigenvalues -- 0.36221 0.36674 0.37082 0.37412 0.38119 Alpha virt. eigenvalues -- 0.38310 0.39095 0.39508 0.39677 0.39982 Alpha virt. eigenvalues -- 0.40571 0.41053 0.41469 0.41863 0.42527 Alpha virt. eigenvalues -- 0.43187 0.43816 0.44107 0.44257 0.44752 Alpha virt. eigenvalues -- 0.45076 0.45509 0.46198 0.46677 0.47138 Alpha virt. eigenvalues -- 0.47617 0.48061 0.48402 0.48877 0.49405 Alpha virt. eigenvalues -- 0.49796 0.51110 0.51555 0.51719 0.51918 Alpha virt. eigenvalues -- 0.52700 0.53333 0.53624 0.54064 0.54768 Alpha virt. eigenvalues -- 0.55408 0.56095 0.56716 0.57197 0.58004 Alpha virt. eigenvalues -- 0.58655 0.59598 0.60187 0.60932 0.61171 Alpha virt. eigenvalues -- 0.61753 0.62392 0.63100 0.64130 0.64819 Alpha virt. eigenvalues -- 0.65322 0.65937 0.67142 0.67871 0.68698 Alpha virt. eigenvalues -- 0.69133 0.70625 0.70892 0.72462 0.72989 Alpha virt. eigenvalues -- 0.74382 0.75042 0.75856 0.76212 0.76616 Alpha virt. eigenvalues -- 0.76951 0.77246 0.78742 0.78882 0.79294 Alpha virt. eigenvalues -- 0.80251 0.80337 0.82247 0.82783 0.83564 Alpha virt. eigenvalues -- 0.83795 0.83972 0.85309 0.85716 0.86059 Alpha virt. eigenvalues -- 0.86700 0.87121 0.87525 0.88464 0.88896 Alpha virt. eigenvalues -- 0.89797 0.89980 0.90508 0.91367 0.91593 Alpha virt. eigenvalues -- 0.92255 0.93469 0.93924 0.94007 0.94592 Alpha virt. eigenvalues -- 0.95875 0.96379 0.96684 0.96742 0.98280 Alpha virt. eigenvalues -- 0.99098 0.99479 1.00313 1.00713 1.01439 Alpha virt. eigenvalues -- 1.01746 1.02458 1.03317 1.03784 1.04447 Alpha virt. eigenvalues -- 1.04634 1.05339 1.05455 1.06075 1.06914 Alpha virt. eigenvalues -- 1.07219 1.08190 1.08857 1.09521 1.09906 Alpha virt. eigenvalues -- 1.10603 1.11264 1.12279 1.13425 1.14229 Alpha virt. eigenvalues -- 1.14991 1.15270 1.16429 1.17070 1.17200 Alpha virt. eigenvalues -- 1.18680 1.19016 1.20109 1.20329 1.20628 Alpha virt. eigenvalues -- 1.21190 1.22412 1.23152 1.24106 1.25005 Alpha virt. eigenvalues -- 1.25682 1.26833 1.26931 1.27271 1.28492 Alpha virt. eigenvalues -- 1.29483 1.30161 1.31109 1.31565 1.31923 Alpha virt. eigenvalues -- 1.33905 1.34284 1.35257 1.35880 1.37243 Alpha virt. eigenvalues -- 1.38432 1.38905 1.39209 1.39526 1.41414 Alpha virt. eigenvalues -- 1.41638 1.42293 1.42935 1.44161 1.44445 Alpha virt. eigenvalues -- 1.45562 1.45859 1.46188 1.47597 1.48258 Alpha virt. eigenvalues -- 1.49289 1.51299 1.51560 1.52229 1.52646 Alpha virt. eigenvalues -- 1.53606 1.54048 1.54213 1.55778 1.56498 Alpha virt. eigenvalues -- 1.57208 1.57500 1.58103 1.59014 1.59420 Alpha virt. eigenvalues -- 1.59637 1.61047 1.61772 1.62547 1.62835 Alpha virt. eigenvalues -- 1.64263 1.64699 1.65326 1.66319 1.67042 Alpha virt. eigenvalues -- 1.67619 1.68779 1.69561 1.70513 1.70898 Alpha virt. eigenvalues -- 1.71984 1.72921 1.74120 1.74641 1.75995 Alpha virt. eigenvalues -- 1.76691 1.77259 1.77605 1.78598 1.79478 Alpha virt. eigenvalues -- 1.80367 1.80754 1.81752 1.83296 1.83424 Alpha virt. eigenvalues -- 1.84118 1.85413 1.86676 1.87800 1.88448 Alpha virt. eigenvalues -- 1.89339 1.89603 1.91086 1.92150 1.93167 Alpha virt. eigenvalues -- 1.95132 1.96080 1.98026 1.98354 1.99250 Alpha virt. eigenvalues -- 1.99721 2.02031 2.02375 2.03286 2.04859 Alpha virt. eigenvalues -- 2.06117 2.06710 2.07979 2.09649 2.09972 Alpha virt. eigenvalues -- 2.10074 2.12412 2.12853 2.13881 2.14264 Alpha virt. eigenvalues -- 2.15851 2.16850 2.17315 2.18323 2.20105 Alpha virt. eigenvalues -- 2.20888 2.21090 2.22922 2.23397 2.24932 Alpha virt. eigenvalues -- 2.26350 2.27321 2.28702 2.29260 2.29983 Alpha virt. eigenvalues -- 2.31650 2.33079 2.34455 2.34810 2.36668 Alpha virt. eigenvalues -- 2.39054 2.39861 2.40594 2.42494 2.43848 Alpha virt. eigenvalues -- 2.46104 2.47980 2.49260 2.50709 2.51681 Alpha virt. eigenvalues -- 2.52888 2.53101 2.53938 2.54820 2.58244 Alpha virt. eigenvalues -- 2.60026 2.62239 2.62512 2.64562 2.65992 Alpha virt. eigenvalues -- 2.68402 2.69548 2.70784 2.71313 2.74556 Alpha virt. eigenvalues -- 2.74778 2.76882 2.77663 2.79935 2.82123 Alpha virt. eigenvalues -- 2.83026 2.86033 2.86585 2.89802 2.90567 Alpha virt. eigenvalues -- 2.92450 2.94146 2.97168 2.99932 3.01785 Alpha virt. eigenvalues -- 3.02521 3.04506 3.06184 3.07249 3.08735 Alpha virt. eigenvalues -- 3.11256 3.12932 3.16158 3.16358 3.17746 Alpha virt. eigenvalues -- 3.19857 3.22102 3.22194 3.23601 3.24586 Alpha virt. eigenvalues -- 3.27507 3.28628 3.29442 3.31594 3.32735 Alpha virt. eigenvalues -- 3.34132 3.35101 3.36905 3.38153 3.39496 Alpha virt. eigenvalues -- 3.40930 3.42579 3.44593 3.45656 3.46409 Alpha virt. eigenvalues -- 3.46695 3.47452 3.48192 3.50719 3.52001 Alpha virt. eigenvalues -- 3.52633 3.54515 3.56078 3.57540 3.58359 Alpha virt. eigenvalues -- 3.59764 3.62003 3.63082 3.64105 3.66853 Alpha virt. eigenvalues -- 3.67300 3.67952 3.70438 3.71642 3.72349 Alpha virt. eigenvalues -- 3.73142 3.74209 3.75882 3.76194 3.77753 Alpha virt. eigenvalues -- 3.78718 3.81407 3.81657 3.83920 3.84955 Alpha virt. eigenvalues -- 3.85463 3.86577 3.88530 3.91103 3.91985 Alpha virt. eigenvalues -- 3.93007 3.94100 3.95266 3.96887 3.97985 Alpha virt. eigenvalues -- 3.99928 4.01173 4.02688 4.03617 4.05214 Alpha virt. eigenvalues -- 4.07041 4.07589 4.07846 4.10195 4.10984 Alpha virt. eigenvalues -- 4.12476 4.13461 4.14462 4.16171 4.16903 Alpha virt. eigenvalues -- 4.18341 4.19095 4.19739 4.22287 4.24425 Alpha virt. eigenvalues -- 4.24941 4.26006 4.26887 4.29841 4.31111 Alpha virt. eigenvalues -- 4.33901 4.36075 4.37362 4.38246 4.39340 Alpha virt. eigenvalues -- 4.40092 4.42713 4.43577 4.45739 4.45953 Alpha virt. eigenvalues -- 4.48079 4.49664 4.50588 4.51581 4.53336 Alpha virt. eigenvalues -- 4.54057 4.55310 4.58256 4.58454 4.62115 Alpha virt. eigenvalues -- 4.62407 4.62941 4.64311 4.67025 4.68374 Alpha virt. eigenvalues -- 4.70298 4.72204 4.72845 4.74492 4.75276 Alpha virt. eigenvalues -- 4.76207 4.79045 4.80404 4.83066 4.84571 Alpha virt. eigenvalues -- 4.86194 4.88614 4.90021 4.91980 4.94435 Alpha virt. eigenvalues -- 4.94909 4.96787 4.97795 4.99006 5.00161 Alpha virt. eigenvalues -- 5.01927 5.02660 5.05430 5.05801 5.07161 Alpha virt. eigenvalues -- 5.08729 5.11434 5.12453 5.12546 5.13649 Alpha virt. eigenvalues -- 5.17089 5.17240 5.20597 5.21079 5.22225 Alpha virt. eigenvalues -- 5.23445 5.25288 5.27060 5.28256 5.28957 Alpha virt. eigenvalues -- 5.29679 5.32980 5.36359 5.36421 5.41669 Alpha virt. eigenvalues -- 5.43766 5.45793 5.48960 5.51923 5.52703 Alpha virt. eigenvalues -- 5.57258 5.59937 5.61279 5.63852 5.67985 Alpha virt. eigenvalues -- 5.72202 5.73827 5.78380 5.81454 5.85845 Alpha virt. eigenvalues -- 5.87181 5.90734 5.95174 5.96732 5.98879 Alpha virt. eigenvalues -- 5.99967 6.01448 6.04497 6.10459 6.13171 Alpha virt. eigenvalues -- 6.15097 6.27197 6.29693 6.33175 6.36718 Alpha virt. eigenvalues -- 6.37644 6.41398 6.43535 6.45386 6.46816 Alpha virt. eigenvalues -- 6.50458 6.52913 6.55240 6.57305 6.58453 Alpha virt. eigenvalues -- 6.60807 6.63933 6.66320 6.69292 6.71829 Alpha virt. eigenvalues -- 6.74740 6.78111 6.80745 6.83593 6.89720 Alpha virt. eigenvalues -- 6.90205 6.92048 6.92939 6.97842 6.98763 Alpha virt. eigenvalues -- 7.00421 7.02146 7.03260 7.04960 7.07797 Alpha virt. eigenvalues -- 7.10560 7.13277 7.13783 7.20628 7.23625 Alpha virt. eigenvalues -- 7.26590 7.31262 7.35164 7.43016 7.45529 Alpha virt. eigenvalues -- 7.47541 7.63567 7.68223 7.75084 7.78002 Alpha virt. eigenvalues -- 7.79177 7.84638 8.20147 8.23374 8.34686 Alpha virt. eigenvalues -- 8.37933 14.84379 14.96168 15.58002 15.68434 Alpha virt. eigenvalues -- 16.54912 17.08144 17.62553 18.45861 19.41181 Beta occ. eigenvalues -- -19.33018 -19.32561 -19.30798 -19.29681 -10.35427 Beta occ. eigenvalues -- -10.35191 -10.30163 -10.28724 -10.28403 -1.25499 Beta occ. eigenvalues -- -1.22556 -1.03798 -1.00605 -0.88451 -0.85249 Beta occ. eigenvalues -- -0.78822 -0.71724 -0.67241 -0.63520 -0.62884 Beta occ. eigenvalues -- -0.59443 -0.58210 -0.54818 -0.52784 -0.51475 Beta occ. eigenvalues -- -0.50880 -0.49112 -0.48354 -0.48000 -0.47138 Beta occ. eigenvalues -- -0.44470 -0.43757 -0.40163 -0.38393 -0.37358 Beta occ. eigenvalues -- -0.35208 Beta virt. eigenvalues -- -0.00704 0.02817 0.03308 0.04047 0.04185 Beta virt. eigenvalues -- 0.05512 0.05693 0.05917 0.06357 0.07073 Beta virt. eigenvalues -- 0.07446 0.08478 0.09581 0.10271 0.10350 Beta virt. eigenvalues -- 0.11218 0.11677 0.11941 0.12335 0.12451 Beta virt. eigenvalues -- 0.12840 0.13377 0.14133 0.14535 0.15037 Beta virt. eigenvalues -- 0.15206 0.15592 0.15979 0.16722 0.17186 Beta virt. eigenvalues -- 0.18274 0.18567 0.19418 0.19889 0.20553 Beta virt. eigenvalues -- 0.20749 0.21421 0.21817 0.22180 0.22704 Beta virt. eigenvalues -- 0.22769 0.23116 0.23996 0.24221 0.24590 Beta virt. eigenvalues -- 0.25108 0.26250 0.26352 0.26747 0.27526 Beta virt. eigenvalues -- 0.28171 0.28838 0.29171 0.29761 0.30059 Beta virt. eigenvalues -- 0.31245 0.31503 0.32248 0.32347 0.32864 Beta virt. eigenvalues -- 0.33028 0.33395 0.34605 0.34902 0.35024 Beta virt. eigenvalues -- 0.35610 0.36510 0.36718 0.37273 0.37566 Beta virt. eigenvalues -- 0.38354 0.38488 0.39212 0.39668 0.39826 Beta virt. eigenvalues -- 0.40033 0.40838 0.41163 0.41558 0.42066 Beta virt. eigenvalues -- 0.42603 0.43451 0.43936 0.44137 0.44507 Beta virt. eigenvalues -- 0.44868 0.45141 0.45601 0.46302 0.46748 Beta virt. eigenvalues -- 0.47403 0.47689 0.48142 0.48446 0.49021 Beta virt. eigenvalues -- 0.49561 0.49931 0.51215 0.51557 0.51787 Beta virt. eigenvalues -- 0.52000 0.52805 0.53378 0.53702 0.54017 Beta virt. eigenvalues -- 0.54857 0.55597 0.56133 0.56789 0.57472 Beta virt. eigenvalues -- 0.58062 0.58757 0.59680 0.60256 0.60941 Beta virt. eigenvalues -- 0.61297 0.61883 0.62386 0.63105 0.64157 Beta virt. eigenvalues -- 0.64918 0.65312 0.65964 0.67351 0.67828 Beta virt. eigenvalues -- 0.68805 0.69302 0.70664 0.70989 0.72452 Beta virt. eigenvalues -- 0.73033 0.74345 0.75225 0.76000 0.76312 Beta virt. eigenvalues -- 0.76684 0.77159 0.77263 0.78814 0.78896 Beta virt. eigenvalues -- 0.79341 0.80319 0.80393 0.82377 0.82878 Beta virt. eigenvalues -- 0.83587 0.83824 0.84014 0.85438 0.85785 Beta virt. eigenvalues -- 0.86097 0.86783 0.87128 0.87660 0.88568 Beta virt. eigenvalues -- 0.89050 0.89851 0.89995 0.90566 0.91364 Beta virt. eigenvalues -- 0.91798 0.92289 0.93545 0.94035 0.94143 Beta virt. eigenvalues -- 0.94642 0.95973 0.96392 0.96676 0.96966 Beta virt. eigenvalues -- 0.98307 0.99145 0.99530 1.00427 1.00803 Beta virt. eigenvalues -- 1.01474 1.01760 1.02453 1.03344 1.03820 Beta virt. eigenvalues -- 1.04577 1.04661 1.05360 1.05513 1.06167 Beta virt. eigenvalues -- 1.06918 1.07283 1.08214 1.08834 1.09570 Beta virt. eigenvalues -- 1.09929 1.10761 1.11341 1.12283 1.13393 Beta virt. eigenvalues -- 1.14270 1.15051 1.15303 1.16460 1.17083 Beta virt. eigenvalues -- 1.17264 1.18736 1.19036 1.20179 1.20309 Beta virt. eigenvalues -- 1.20722 1.21250 1.22468 1.23167 1.24125 Beta virt. eigenvalues -- 1.24980 1.25701 1.26862 1.27046 1.27286 Beta virt. eigenvalues -- 1.28448 1.29534 1.30483 1.31138 1.31594 Beta virt. eigenvalues -- 1.31924 1.33831 1.34298 1.35344 1.35988 Beta virt. eigenvalues -- 1.37251 1.38450 1.38889 1.39245 1.39517 Beta virt. eigenvalues -- 1.41452 1.41665 1.42321 1.42977 1.44240 Beta virt. eigenvalues -- 1.44505 1.45616 1.45979 1.46255 1.47697 Beta virt. eigenvalues -- 1.48371 1.49521 1.51447 1.51625 1.52259 Beta virt. eigenvalues -- 1.52707 1.53779 1.54024 1.54361 1.55947 Beta virt. eigenvalues -- 1.56581 1.57290 1.57571 1.58275 1.59086 Beta virt. eigenvalues -- 1.59618 1.59880 1.61146 1.61816 1.62760 Beta virt. eigenvalues -- 1.62842 1.64349 1.64784 1.65504 1.66383 Beta virt. eigenvalues -- 1.67156 1.67720 1.68929 1.69652 1.70559 Beta virt. eigenvalues -- 1.71462 1.72109 1.73064 1.74213 1.74708 Beta virt. eigenvalues -- 1.76173 1.76805 1.77445 1.77955 1.78633 Beta virt. eigenvalues -- 1.79685 1.80511 1.81120 1.81840 1.83497 Beta virt. eigenvalues -- 1.83522 1.84289 1.85618 1.86855 1.87854 Beta virt. eigenvalues -- 1.88557 1.89475 1.89821 1.91285 1.92249 Beta virt. eigenvalues -- 1.93289 1.95354 1.96233 1.98147 1.98574 Beta virt. eigenvalues -- 1.99306 1.99881 2.02138 2.02486 2.03361 Beta virt. eigenvalues -- 2.04994 2.06352 2.07011 2.07988 2.09791 Beta virt. eigenvalues -- 2.10209 2.10397 2.12520 2.13086 2.14310 Beta virt. eigenvalues -- 2.14486 2.16002 2.17062 2.17477 2.18435 Beta virt. eigenvalues -- 2.20243 2.20954 2.21178 2.23116 2.23630 Beta virt. eigenvalues -- 2.25113 2.26597 2.27329 2.28749 2.29516 Beta virt. eigenvalues -- 2.30005 2.31810 2.33172 2.34629 2.35046 Beta virt. eigenvalues -- 2.36736 2.39329 2.39952 2.40664 2.42598 Beta virt. eigenvalues -- 2.44021 2.46309 2.48345 2.49556 2.50831 Beta virt. eigenvalues -- 2.51817 2.52952 2.53167 2.54033 2.54949 Beta virt. eigenvalues -- 2.58377 2.60296 2.62326 2.62630 2.64714 Beta virt. eigenvalues -- 2.66123 2.68529 2.69683 2.70831 2.71371 Beta virt. eigenvalues -- 2.74682 2.74797 2.76968 2.77723 2.80511 Beta virt. eigenvalues -- 2.82377 2.83187 2.86274 2.86774 2.90053 Beta virt. eigenvalues -- 2.90639 2.92847 2.94399 2.97339 3.00166 Beta virt. eigenvalues -- 3.02145 3.02875 3.05419 3.06452 3.07767 Beta virt. eigenvalues -- 3.09046 3.11775 3.13256 3.16621 3.16889 Beta virt. eigenvalues -- 3.18230 3.20138 3.22315 3.22555 3.23832 Beta virt. eigenvalues -- 3.25131 3.27817 3.29330 3.29796 3.32348 Beta virt. eigenvalues -- 3.32952 3.34389 3.35432 3.37317 3.38581 Beta virt. eigenvalues -- 3.39898 3.41507 3.43027 3.44759 3.46016 Beta virt. eigenvalues -- 3.46656 3.47021 3.47965 3.48825 3.51549 Beta virt. eigenvalues -- 3.52337 3.52999 3.54774 3.56547 3.58128 Beta virt. eigenvalues -- 3.58746 3.60026 3.62456 3.63471 3.64830 Beta virt. eigenvalues -- 3.66989 3.67561 3.68449 3.71173 3.72603 Beta virt. eigenvalues -- 3.72704 3.73522 3.75162 3.76375 3.76496 Beta virt. eigenvalues -- 3.78597 3.79145 3.81717 3.81967 3.84815 Beta virt. eigenvalues -- 3.85371 3.86501 3.86959 3.89240 3.91409 Beta virt. eigenvalues -- 3.92386 3.93249 3.94485 3.95532 3.97272 Beta virt. eigenvalues -- 3.98361 4.00400 4.01698 4.02974 4.03882 Beta virt. eigenvalues -- 4.05432 4.07191 4.07852 4.08079 4.10568 Beta virt. eigenvalues -- 4.11286 4.12603 4.13929 4.14609 4.16542 Beta virt. eigenvalues -- 4.17545 4.18682 4.19407 4.20046 4.22456 Beta virt. eigenvalues -- 4.25029 4.25086 4.26481 4.27387 4.30134 Beta virt. eigenvalues -- 4.31326 4.34200 4.36325 4.37793 4.38598 Beta virt. eigenvalues -- 4.39625 4.40427 4.42824 4.43885 4.45987 Beta virt. eigenvalues -- 4.46431 4.48668 4.50047 4.50807 4.51826 Beta virt. eigenvalues -- 4.53509 4.54305 4.55699 4.58395 4.58835 Beta virt. eigenvalues -- 4.62529 4.62622 4.63167 4.64688 4.67194 Beta virt. eigenvalues -- 4.68629 4.70524 4.72436 4.73155 4.74683 Beta virt. eigenvalues -- 4.75560 4.76446 4.79274 4.80709 4.83254 Beta virt. eigenvalues -- 4.84681 4.86502 4.88875 4.90133 4.92233 Beta virt. eigenvalues -- 4.94614 4.95172 4.97260 4.98081 4.99290 Beta virt. eigenvalues -- 5.00357 5.02411 5.02831 5.05612 5.05923 Beta virt. eigenvalues -- 5.07499 5.08910 5.11771 5.12744 5.13381 Beta virt. eigenvalues -- 5.13731 5.17270 5.17349 5.20758 5.21181 Beta virt. eigenvalues -- 5.22350 5.23768 5.25455 5.27249 5.28413 Beta virt. eigenvalues -- 5.29266 5.29830 5.33292 5.36530 5.36656 Beta virt. eigenvalues -- 5.41904 5.43887 5.46146 5.49231 5.52042 Beta virt. eigenvalues -- 5.53075 5.57475 5.60096 5.61372 5.64087 Beta virt. eigenvalues -- 5.68155 5.72328 5.73953 5.78866 5.81730 Beta virt. eigenvalues -- 5.85902 5.87525 5.91059 5.95278 5.96866 Beta virt. eigenvalues -- 5.99217 6.00146 6.01829 6.04720 6.10518 Beta virt. eigenvalues -- 6.13228 6.15224 6.27359 6.29725 6.33506 Beta virt. eigenvalues -- 6.36842 6.37740 6.41482 6.43565 6.45531 Beta virt. eigenvalues -- 6.46847 6.50686 6.53022 6.55286 6.57389 Beta virt. eigenvalues -- 6.58513 6.60852 6.63974 6.66416 6.69413 Beta virt. eigenvalues -- 6.71877 6.74884 6.78182 6.80761 6.83748 Beta virt. eigenvalues -- 6.89739 6.90228 6.92135 6.92959 6.97899 Beta virt. eigenvalues -- 6.98925 7.00465 7.02203 7.03314 7.05047 Beta virt. eigenvalues -- 7.07938 7.10764 7.13295 7.13882 7.20749 Beta virt. eigenvalues -- 7.23671 7.26666 7.31306 7.35187 7.43183 Beta virt. eigenvalues -- 7.45828 7.47613 7.63620 7.68321 7.75197 Beta virt. eigenvalues -- 7.78102 7.79289 7.84756 8.20303 8.23382 Beta virt. eigenvalues -- 8.34790 8.37970 14.84533 14.96354 15.58020 Beta virt. eigenvalues -- 15.68507 16.56300 17.08207 17.62567 18.45941 Beta virt. eigenvalues -- 19.41546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384989 0.342716 -0.004922 -0.040749 0.041103 0.009974 2 C 0.342716 6.203633 0.385628 0.462860 -0.327629 -0.225778 3 H -0.004922 0.385628 0.416998 -0.012646 -0.017007 0.001257 4 H -0.040749 0.462860 -0.012646 0.439855 -0.080871 -0.040156 5 C 0.041103 -0.327629 -0.017007 -0.080871 5.890058 0.417562 6 H 0.009974 -0.225778 0.001257 -0.040156 0.417562 0.734524 7 C -0.010983 0.075341 0.000351 0.006716 -0.103591 -0.157371 8 H 0.008654 -0.024633 -0.017980 -0.004458 -0.051816 0.009475 9 C -0.023938 0.036137 -0.014274 0.018255 0.023768 -0.046596 10 H -0.003086 0.011384 0.002317 0.003212 -0.023027 -0.015075 11 C 0.000997 -0.012779 0.000881 -0.003953 -0.047919 0.019736 12 H -0.000282 -0.000829 0.000027 -0.000058 -0.002765 0.000275 13 H -0.000445 -0.000936 0.001002 -0.000239 0.001272 0.001584 14 H 0.000769 0.000000 0.000070 -0.000336 0.003479 -0.000207 15 O -0.004306 0.082721 0.017668 0.015572 -0.094769 -0.035346 16 O 0.003148 0.044104 -0.002464 -0.024893 -0.141933 -0.005713 17 H -0.001244 -0.008651 -0.000052 -0.000691 0.004056 0.023715 18 O 0.002571 -0.000318 0.002847 -0.003457 0.069887 0.061339 19 O -0.000328 -0.003044 -0.000833 0.000458 -0.013029 -0.007472 20 H 0.000150 0.001767 -0.001326 0.000234 0.004770 -0.013207 7 8 9 10 11 12 1 H -0.010983 0.008654 -0.023938 -0.003086 0.000997 -0.000282 2 C 0.075341 -0.024633 0.036137 0.011384 -0.012779 -0.000829 3 H 0.000351 -0.017980 -0.014274 0.002317 0.000881 0.000027 4 H 0.006716 -0.004458 0.018255 0.003212 -0.003953 -0.000058 5 C -0.103591 -0.051816 0.023768 -0.023027 -0.047919 -0.002765 6 H -0.157371 0.009475 -0.046596 -0.015075 0.019736 0.000275 7 C 5.628269 0.363031 -0.393593 -0.016530 0.057728 0.004960 8 H 0.363031 0.609587 -0.220232 0.021784 -0.002119 -0.008040 9 C -0.393593 -0.220232 7.269726 0.161864 -0.128487 -0.015340 10 H -0.016530 0.021784 0.161864 0.553930 -0.071844 -0.002784 11 C 0.057728 -0.002119 -0.128487 -0.071844 5.991260 0.373552 12 H 0.004960 -0.008040 -0.015340 -0.002784 0.373552 0.339224 13 H -0.001921 -0.003676 0.015289 -0.003241 0.381992 0.012473 14 H -0.008777 0.000903 -0.022103 -0.013808 0.397904 -0.010013 15 O -0.071917 -0.007266 0.029869 -0.001844 0.000346 0.000285 16 O -0.020023 -0.005604 0.001354 0.002169 -0.000018 0.000049 17 H 0.000069 0.000358 0.001133 0.000272 0.000345 0.000010 18 O -0.127041 -0.092015 0.002379 -0.017127 0.011317 0.012592 19 O -0.077871 0.054529 -0.025077 0.001064 0.010389 -0.000904 20 H -0.020125 0.007134 0.010611 0.001225 -0.004298 -0.000520 13 14 15 16 17 18 1 H -0.000445 0.000769 -0.004306 0.003148 -0.001244 0.002571 2 C -0.000936 0.000000 0.082721 0.044104 -0.008651 -0.000318 3 H 0.001002 0.000070 0.017668 -0.002464 -0.000052 0.002847 4 H -0.000239 -0.000336 0.015572 -0.024893 -0.000691 -0.003457 5 C 0.001272 0.003479 -0.094769 -0.141933 0.004056 0.069887 6 H 0.001584 -0.000207 -0.035346 -0.005713 0.023715 0.061339 7 C -0.001921 -0.008777 -0.071917 -0.020023 0.000069 -0.127041 8 H -0.003676 0.000903 -0.007266 -0.005604 0.000358 -0.092015 9 C 0.015289 -0.022103 0.029869 0.001354 0.001133 0.002379 10 H -0.003241 -0.013808 -0.001844 0.002169 0.000272 -0.017127 11 C 0.381992 0.397904 0.000346 -0.000018 0.000345 0.011317 12 H 0.012473 -0.010013 0.000285 0.000049 0.000010 0.012592 13 H 0.356213 -0.010573 -0.000074 0.000026 0.000052 -0.007847 14 H -0.010573 0.400032 -0.000382 -0.000098 0.000009 0.003114 15 O -0.000074 -0.000382 8.694276 -0.194337 0.033251 -0.001250 16 O 0.000026 -0.000098 -0.194337 8.488501 0.195211 0.002783 17 H 0.000052 0.000009 0.033251 0.195211 0.574064 -0.002469 18 O -0.007847 0.003114 -0.001250 0.002783 -0.002469 8.764677 19 O 0.000092 -0.000570 -0.011528 0.003367 -0.000142 -0.216685 20 H -0.000637 -0.000043 0.013777 0.001035 0.000023 0.026474 19 20 1 H -0.000328 0.000150 2 C -0.003044 0.001767 3 H -0.000833 -0.001326 4 H 0.000458 0.000234 5 C -0.013029 0.004770 6 H -0.007472 -0.013207 7 C -0.077871 -0.020125 8 H 0.054529 0.007134 9 C -0.025077 0.010611 10 H 0.001064 0.001225 11 C 0.010389 -0.004298 12 H -0.000904 -0.000520 13 H 0.000092 -0.000637 14 H -0.000570 -0.000043 15 O -0.011528 0.013777 16 O 0.003367 0.001035 17 H -0.000142 0.000023 18 O -0.216685 0.026474 19 O 8.519837 0.177348 20 H 0.177348 0.548048 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006550 0.007633 0.001181 -0.007375 -0.000106 -0.001537 2 C 0.007633 0.025164 0.002728 -0.010322 -0.005286 0.000819 3 H 0.001181 0.002728 -0.002407 -0.001706 -0.000235 -0.000819 4 H -0.007375 -0.010322 -0.001706 0.015766 -0.000653 0.001567 5 C -0.000106 -0.005286 -0.000235 -0.000653 0.012920 -0.002486 6 H -0.001537 0.000819 -0.000819 0.001567 -0.002486 -0.005575 7 C 0.005856 0.010121 0.000720 -0.004758 0.000438 -0.000514 8 H 0.001500 0.002554 0.000118 -0.001419 -0.002218 0.002122 9 C -0.017401 -0.012046 -0.002093 0.011657 -0.018167 -0.000008 10 H -0.002155 -0.005536 -0.000632 0.000719 0.009102 0.001041 11 C 0.001409 0.001171 -0.000136 -0.000674 -0.001871 -0.001780 12 H -0.000344 -0.000299 -0.000008 0.000025 -0.000503 0.000131 13 H -0.000122 -0.000500 -0.000091 0.000025 0.000527 -0.000071 14 H 0.000653 0.000680 0.000034 -0.000077 0.000069 -0.000165 15 O -0.001134 -0.001521 -0.000824 0.002359 0.001327 0.000499 16 O 0.000144 -0.000209 0.000167 -0.000785 0.000332 -0.000059 17 H 0.000098 0.000212 0.000057 -0.000235 -0.000389 0.000054 18 O -0.000465 -0.001216 -0.000267 0.000192 0.005622 -0.000751 19 O 0.000275 0.000625 0.000169 -0.000150 -0.001548 0.000196 20 H 0.000099 0.000089 0.000069 -0.000123 0.000505 0.000146 7 8 9 10 11 12 1 H 0.005856 0.001500 -0.017401 -0.002155 0.001409 -0.000344 2 C 0.010121 0.002554 -0.012046 -0.005536 0.001171 -0.000299 3 H 0.000720 0.000118 -0.002093 -0.000632 -0.000136 -0.000008 4 H -0.004758 -0.001419 0.011657 0.000719 -0.000674 0.000025 5 C 0.000438 -0.002218 -0.018167 0.009102 -0.001871 -0.000503 6 H -0.000514 0.002122 -0.000008 0.001041 -0.001780 0.000131 7 C -0.053404 0.028094 -0.026431 0.005256 0.022290 -0.001815 8 H 0.028094 0.035607 -0.040959 -0.000526 0.003970 -0.000189 9 C -0.026431 -0.040959 1.314795 -0.042648 -0.089797 -0.004464 10 H 0.005256 -0.000526 -0.042648 -0.081526 0.007082 0.001667 11 C 0.022290 0.003970 -0.089797 0.007082 -0.028599 0.015255 12 H -0.001815 -0.000189 -0.004464 0.001667 0.015255 0.041393 13 H 0.002649 0.000915 -0.010419 0.001258 0.002457 0.000932 14 H 0.003910 0.000034 -0.005356 -0.001911 0.007751 -0.007498 15 O -0.004985 -0.002155 0.003114 -0.000038 -0.000219 0.000130 16 O 0.000164 0.000267 -0.000200 0.000025 -0.000010 -0.000002 17 H 0.000552 0.000081 -0.000234 -0.000044 -0.000009 -0.000008 18 O -0.019315 -0.014572 0.002034 -0.000052 0.002586 0.000117 19 O 0.006226 0.002761 -0.001619 -0.000408 0.000388 -0.000296 20 H -0.000610 -0.000336 -0.000158 -0.000079 0.000159 -0.000042 13 14 15 16 17 18 1 H -0.000122 0.000653 -0.001134 0.000144 0.000098 -0.000465 2 C -0.000500 0.000680 -0.001521 -0.000209 0.000212 -0.001216 3 H -0.000091 0.000034 -0.000824 0.000167 0.000057 -0.000267 4 H 0.000025 -0.000077 0.002359 -0.000785 -0.000235 0.000192 5 C 0.000527 0.000069 0.001327 0.000332 -0.000389 0.005622 6 H -0.000071 -0.000165 0.000499 -0.000059 0.000054 -0.000751 7 C 0.002649 0.003910 -0.004985 0.000164 0.000552 -0.019315 8 H 0.000915 0.000034 -0.002155 0.000267 0.000081 -0.014572 9 C -0.010419 -0.005356 0.003114 -0.000200 -0.000234 0.002034 10 H 0.001258 -0.001911 -0.000038 0.000025 -0.000044 -0.000052 11 C 0.002457 0.007751 -0.000219 -0.000010 -0.000009 0.002586 12 H 0.000932 -0.007498 0.000130 -0.000002 -0.000008 0.000117 13 H 0.000968 0.003462 -0.000037 0.000002 -0.000001 0.001024 14 H 0.003462 0.011932 -0.000064 0.000000 0.000003 -0.000397 15 O -0.000037 -0.000064 0.000645 -0.000144 -0.000240 0.000929 16 O 0.000002 0.000000 -0.000144 0.000335 0.000102 -0.000023 17 H -0.000001 0.000003 -0.000240 0.000102 -0.000020 0.000075 18 O 0.001024 -0.000397 0.000929 -0.000023 0.000075 0.069574 19 O -0.000123 0.000141 -0.000519 0.000097 -0.000005 -0.005218 20 H 0.000002 0.000031 0.000088 0.000003 -0.000031 0.000276 19 20 1 H 0.000275 0.000099 2 C 0.000625 0.000089 3 H 0.000169 0.000069 4 H -0.000150 -0.000123 5 C -0.001548 0.000505 6 H 0.000196 0.000146 7 C 0.006226 -0.000610 8 H 0.002761 -0.000336 9 C -0.001619 -0.000158 10 H -0.000408 -0.000079 11 C 0.000388 0.000159 12 H -0.000296 -0.000042 13 H -0.000123 0.000002 14 H 0.000141 0.000031 15 O -0.000519 0.000088 16 O 0.000097 0.000003 17 H -0.000005 -0.000031 18 O -0.005218 0.000276 19 O 0.018696 0.000545 20 H 0.000545 -0.000292 Mulliken charges and spin densities: 1 2 1 H 0.295212 -0.005241 2 C -1.041694 0.014865 3 H 0.242457 -0.003974 4 H 0.265344 0.004031 5 C 0.448400 -0.002621 6 H 0.267478 -0.007190 7 C 0.873279 -0.025559 8 H 0.362386 0.015649 9 C -0.680746 1.059600 10 H 0.409143 -0.109408 11 C -0.975029 -0.058579 12 H 0.298084 0.044183 13 H 0.259594 0.002854 14 H 0.260630 0.013232 15 O -0.464746 -0.002789 16 O -0.346666 0.000206 17 H 0.180681 0.000018 18 O -0.491770 0.040152 19 O -0.409599 0.020230 20 H 0.247560 0.000340 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.238681 0.009680 5 C 0.715878 -0.009811 7 C 1.235665 -0.009909 9 C -0.271602 0.950192 11 C -0.156720 0.001691 15 O -0.464746 -0.002789 16 O -0.165985 0.000224 18 O -0.491770 0.040152 19 O -0.162039 0.020570 APT charges: 1 1 H 0.012807 2 C -0.027314 3 H 0.002846 4 H 0.013226 5 C 0.404722 6 H -0.052535 7 C 0.420454 8 H -0.021476 9 C -0.009552 10 H 0.001469 11 C 0.021884 12 H 0.008244 13 H -0.001133 14 H -0.007714 15 O -0.343295 16 O -0.295260 17 H 0.238326 18 O -0.309425 19 O -0.339476 20 H 0.283201 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.001565 5 C 0.352187 7 C 0.398979 9 C -0.008083 11 C 0.021281 15 O -0.343295 16 O -0.056934 18 O -0.309425 19 O -0.056275 Electronic spatial extent (au): = 1451.1089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1776 Y= -2.2418 Z= -1.1612 Tot= 2.5309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6717 YY= -58.0397 ZZ= -53.1395 XY= 5.9580 XZ= -4.4990 YZ= -0.3640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9453 YY= -3.4228 ZZ= 1.4775 XY= 5.9580 XZ= -4.4990 YZ= -0.3640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7465 YYY= 3.7813 ZZZ= -1.9900 XYY= 16.2348 XXY= 11.2355 XXZ= -14.3631 XZZ= 10.8138 YZZ= 3.6760 YYZ= -2.6727 XYZ= -4.8716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.0116 YYYY= -583.9535 ZZZZ= -122.4109 XXXY= 27.8676 XXXZ= -43.7290 YYYX= 19.5903 YYYZ= 3.8335 ZZZX= -13.6587 ZZZY= -0.2673 XXYY= -269.7989 XXZZ= -194.4122 YYZZ= -115.4184 XXYZ= -8.7983 YYXZ= 4.1524 ZZXY= 5.6708 N-N= 5.017605487658D+02 E-N=-2.170749006659D+03 KE= 4.949952940351D+02 Exact polarizability: 99.152 3.318 85.543 -1.496 1.936 71.152 Approx polarizability: 92.903 2.588 88.794 -0.900 3.932 83.598 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00111 4.94887 1.76588 1.65077 2 C(13) 0.00624 7.01791 2.50416 2.34092 3 H(1) -0.00004 -0.17510 -0.06248 -0.05841 4 H(1) 0.00093 4.14273 1.47823 1.38187 5 C(13) -0.00026 -0.29658 -0.10583 -0.09893 6 H(1) -0.00007 -0.33217 -0.11853 -0.11080 7 C(13) -0.01838 -20.66730 -7.37461 -6.89387 8 H(1) 0.00920 41.11907 14.67231 13.71585 9 C(13) 0.03744 42.09501 15.02054 14.04138 10 H(1) -0.01294 -57.83691 -20.63765 -19.29232 11 C(13) -0.02609 -29.32479 -10.46381 -9.78170 12 H(1) 0.02968 132.66893 47.33957 44.25359 13 H(1) 0.01018 45.50707 16.23805 15.17952 14 H(1) 0.00475 21.24678 7.58138 7.08716 15 O(17) -0.00037 0.22559 0.08050 0.07525 16 O(17) 0.00113 -0.68301 -0.24371 -0.22783 17 H(1) 0.00003 0.13176 0.04701 0.04395 18 O(17) 0.10764 -65.25063 -23.28305 -21.76527 19 O(17) 0.00000 -0.00234 -0.00083 -0.00078 20 H(1) -0.00015 -0.64968 -0.23182 -0.21671 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006214 0.001966 -0.008181 2 Atom 0.012027 -0.006473 -0.005554 3 Atom 0.003221 -0.003237 0.000017 4 Atom 0.003667 -0.001481 -0.002186 5 Atom 0.012963 -0.008330 -0.004634 6 Atom 0.009245 -0.005731 -0.003514 7 Atom 0.007269 -0.001589 -0.005680 8 Atom -0.002953 -0.000743 0.003697 9 Atom -0.525253 0.327994 0.197260 10 Atom -0.068884 0.023791 0.045093 11 Atom 0.005510 0.000876 -0.006386 12 Atom 0.008790 0.000032 -0.008822 13 Atom 0.003685 -0.006049 0.002364 14 Atom 0.015614 -0.008203 -0.007411 15 Atom 0.003950 -0.000404 -0.003545 16 Atom 0.002832 -0.001506 -0.001326 17 Atom 0.001872 -0.000838 -0.001034 18 Atom -0.094915 0.046523 0.048393 19 Atom -0.021179 0.066483 -0.045304 20 Atom 0.003427 0.001005 -0.004432 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008469 0.002087 -0.000664 2 Atom -0.002000 0.007818 -0.000146 3 Atom -0.002402 0.004949 -0.001416 4 Atom -0.002350 0.000411 -0.000037 5 Atom 0.003128 -0.000282 -0.001471 6 Atom 0.000242 -0.005147 -0.000786 7 Atom 0.005591 0.008804 0.007802 8 Atom 0.007613 0.010989 0.008047 9 Atom -0.155089 0.142857 -0.809268 10 Atom -0.021282 -0.010625 0.032649 11 Atom -0.010330 -0.002587 -0.011976 12 Atom -0.011168 -0.000039 -0.002557 13 Atom -0.004104 -0.011975 0.005602 14 Atom 0.005632 -0.000817 -0.000504 15 Atom 0.000142 0.000714 -0.002888 16 Atom 0.002005 -0.000729 -0.000225 17 Atom 0.000732 -0.000465 -0.000174 18 Atom 0.021081 -0.035064 -0.128439 19 Atom 0.042645 0.010958 0.036249 20 Atom 0.002704 0.000542 0.001839 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.550 -1.623 -1.518 -0.1917 -0.0930 0.9770 1 H(1) Bbb -0.0045 -2.398 -0.856 -0.800 0.5860 0.7877 0.1899 Bcc 0.0130 6.947 2.479 2.317 0.7873 -0.6090 0.0966 Baa -0.0087 -1.166 -0.416 -0.389 -0.3627 -0.2686 0.8924 2 C(13) Bbb -0.0065 -0.870 -0.310 -0.290 -0.0156 0.9592 0.2823 Bcc 0.0152 2.036 0.726 0.679 0.9318 -0.0885 0.3521 Baa -0.0041 -2.180 -0.778 -0.727 0.4471 0.8610 -0.2422 3 H(1) Bbb -0.0034 -1.841 -0.657 -0.614 -0.4258 0.4430 0.7889 Bcc 0.0075 4.021 1.435 1.341 0.7866 -0.2496 0.5647 Baa -0.0024 -1.305 -0.466 -0.435 0.3489 0.8321 -0.4311 4 H(1) Bbb -0.0022 -1.150 -0.410 -0.384 0.1067 0.4217 0.9004 Bcc 0.0046 2.455 0.876 0.819 0.9311 -0.3601 0.0583 Baa -0.0092 -1.237 -0.441 -0.413 -0.1297 0.9464 0.2957 5 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 0.0683 -0.2890 0.9549 Bcc 0.0134 1.802 0.643 0.601 0.9892 0.1441 -0.0272 Baa -0.0062 -3.324 -1.186 -1.109 0.1756 0.8057 0.5658 6 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.2856 -0.5917 0.7539 Bcc 0.0111 5.910 2.109 1.971 0.9421 0.0292 -0.3339 Baa -0.0126 -1.689 -0.603 -0.564 -0.2404 -0.4773 0.8452 7 C(13) Bbb -0.0034 -0.460 -0.164 -0.154 -0.6041 0.7551 0.2546 Bcc 0.0160 2.150 0.767 0.717 0.7598 0.4494 0.4698 Baa -0.0114 -6.096 -2.175 -2.033 0.8415 -0.2321 -0.4880 8 H(1) Bbb -0.0068 -3.638 -1.298 -1.214 -0.0871 0.8330 -0.5464 Bcc 0.0182 9.734 3.473 3.247 0.5333 0.5023 0.6807 Baa -0.5526 -74.152 -26.459 -24.734 0.9906 0.1258 -0.0530 9 C(13) Bbb -0.5493 -73.707 -26.300 -24.586 -0.0459 0.6729 0.7383 Bcc 1.1019 147.858 52.760 49.320 -0.1285 0.7289 -0.6724 Baa -0.0736 -39.294 -14.021 -13.107 0.9786 0.2031 0.0317 10 H(1) Bbb 0.0017 0.887 0.316 0.296 -0.1408 0.7745 -0.6167 Bcc 0.0720 38.407 13.704 12.811 -0.1498 0.5991 0.7866 Baa -0.0183 -2.458 -0.877 -0.820 0.3464 0.6236 0.7008 11 C(13) Bbb 0.0028 0.370 0.132 0.123 0.6838 0.3436 -0.6437 Bcc 0.0156 2.089 0.745 0.697 -0.6422 0.7022 -0.3074 Baa -0.0105 -5.588 -1.994 -1.864 0.2998 0.5143 0.8035 12 H(1) Bbb -0.0060 -3.208 -1.145 -1.070 0.4841 0.6437 -0.5927 Bcc 0.0165 8.796 3.139 2.934 0.8220 -0.5667 0.0560 Baa -0.0098 -5.229 -1.866 -1.744 0.4558 -0.5483 0.7011 13 H(1) Bbb -0.0072 -3.865 -1.379 -1.289 0.5661 0.7865 0.2471 Bcc 0.0170 9.094 3.245 3.033 0.6869 -0.2843 -0.6688 Baa -0.0095 -5.077 -1.811 -1.693 -0.2116 0.9659 0.1492 14 H(1) Bbb -0.0074 -3.947 -1.408 -1.317 0.0687 -0.1376 0.9881 Bcc 0.0169 9.023 3.220 3.010 0.9749 0.2194 -0.0373 Baa -0.0053 0.384 0.137 0.128 -0.0740 0.5073 0.8586 15 O(17) Bbb 0.0013 -0.093 -0.033 -0.031 0.0885 0.8609 -0.5010 Bcc 0.0040 -0.291 -0.104 -0.097 0.9933 -0.0389 0.1086 Baa -0.0023 0.166 0.059 0.055 -0.3713 0.9263 -0.0640 16 O(17) Bbb -0.0014 0.104 0.037 0.035 0.1149 0.1143 0.9868 Bcc 0.0037 -0.270 -0.096 -0.090 0.9214 0.3591 -0.1489 Baa -0.0011 -0.607 -0.216 -0.202 0.0290 0.4486 0.8932 17 H(1) Bbb -0.0010 -0.532 -0.190 -0.178 -0.2877 0.8596 -0.4224 Bcc 0.0021 1.139 0.406 0.380 0.9573 0.2448 -0.1540 Baa -0.1046 7.567 2.700 2.524 0.9164 0.1772 0.3589 18 O(17) Bbb -0.0770 5.575 1.989 1.860 -0.3740 0.6982 0.6104 Bcc 0.1816 -13.142 -4.689 -4.384 -0.1424 -0.6936 0.7062 Baa -0.0562 4.063 1.450 1.355 0.0775 -0.3073 0.9484 19 O(17) Bbb -0.0379 2.740 0.978 0.914 0.9309 -0.3182 -0.1792 Bcc 0.0940 -6.803 -2.428 -2.269 0.3569 0.8968 0.2614 Baa -0.0050 -2.671 -0.953 -0.891 0.0377 -0.3078 0.9507 20 H(1) Bbb -0.0004 -0.210 -0.075 -0.070 -0.5813 0.7671 0.2714 Bcc 0.0054 2.881 1.028 0.961 0.8128 0.5629 0.1501 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5510 -1.6236 -0.0009 -0.0006 0.0007 5.4842 Low frequencies --- 35.2525 67.2034 89.6483 Diagonal vibrational polarizability: 27.2505792 50.0570870 25.6514735 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 -- 35.0816 67.2020 89.6429 Red. masses -- 1.6377 2.4388 1.7563 Frc consts -- 0.0012 0.0065 0.0083 IR Inten -- 0.2405 0.5833 1.2783 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 0.05 -0.03 0.02 0.33 0.09 -0.06 -0.10 2 6 0.05 0.00 0.02 0.00 0.05 0.20 0.05 -0.04 -0.06 3 1 0.08 0.01 0.03 0.07 0.18 0.20 0.04 -0.10 -0.05 4 1 0.05 0.01 0.00 -0.02 0.00 0.19 0.07 0.00 -0.06 5 6 0.01 -0.02 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.00 6 1 -0.02 -0.03 0.01 -0.03 -0.14 0.07 0.02 0.02 -0.01 7 6 0.01 -0.03 0.04 -0.01 -0.01 0.02 0.01 -0.04 0.02 8 1 0.03 -0.03 0.04 -0.07 -0.04 0.02 0.05 0.00 0.01 9 6 0.00 -0.04 0.06 0.01 0.01 -0.07 -0.01 -0.05 0.08 10 1 0.03 -0.20 0.19 0.07 0.03 -0.08 -0.02 -0.22 0.21 11 6 -0.02 0.12 -0.12 -0.01 -0.02 -0.12 0.00 0.16 -0.01 12 1 -0.04 -0.14 -0.57 0.14 0.22 0.19 0.32 0.45 0.27 13 1 -0.07 0.63 -0.22 -0.11 -0.42 -0.05 -0.09 -0.20 0.06 14 1 0.02 -0.02 0.24 -0.06 0.14 -0.50 -0.18 0.42 -0.38 15 8 0.00 0.00 -0.02 0.01 0.01 -0.07 -0.01 -0.01 0.04 16 8 -0.01 0.03 -0.06 -0.03 0.00 -0.16 0.00 0.06 0.01 17 1 -0.05 0.03 -0.07 -0.11 -0.03 -0.20 -0.03 0.10 0.03 18 8 -0.02 -0.03 0.05 0.02 0.01 0.05 0.00 -0.06 -0.03 19 8 -0.02 -0.03 0.04 0.02 -0.03 0.10 -0.06 -0.02 -0.05 20 1 -0.02 -0.01 0.02 0.02 -0.02 0.07 -0.05 0.00 0.00 4 5 6 A A A Frequencies -- 113.7660 150.5058 173.9830 Red. masses -- 4.7167 4.3693 4.7051 Frc consts -- 0.0360 0.0583 0.0839 IR Inten -- 5.7350 7.3735 7.2425 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.09 -0.19 -0.02 -0.05 0.07 -0.03 0.03 -0.28 2 6 -0.08 -0.10 -0.01 -0.04 -0.04 0.09 -0.09 -0.02 -0.07 3 1 -0.23 -0.24 -0.01 -0.13 0.03 0.07 -0.25 -0.18 -0.08 4 1 -0.04 -0.05 0.09 -0.02 -0.07 0.20 -0.06 0.01 0.02 5 6 -0.02 -0.04 0.11 0.05 -0.07 -0.01 0.02 0.08 0.08 6 1 0.06 0.06 0.11 0.12 -0.14 0.00 -0.01 0.16 0.07 7 6 -0.01 0.00 0.02 0.06 -0.02 -0.12 0.04 0.10 0.10 8 1 -0.09 0.05 0.01 0.02 0.03 -0.13 0.04 0.15 0.10 9 6 -0.01 0.03 -0.02 0.00 0.06 -0.09 0.12 -0.02 0.11 10 1 -0.01 0.14 -0.11 -0.14 0.15 -0.19 0.26 -0.13 0.22 11 6 -0.02 -0.05 0.01 0.07 0.09 0.13 0.05 -0.09 -0.10 12 1 -0.12 -0.14 -0.08 -0.04 0.01 0.07 0.10 -0.07 -0.11 13 1 0.00 0.05 -0.01 0.27 0.24 0.11 -0.15 -0.17 -0.10 14 1 0.05 -0.14 0.11 0.03 0.05 0.37 0.12 -0.10 -0.28 15 8 -0.01 -0.10 0.25 0.02 -0.06 0.00 0.14 -0.08 0.11 16 8 -0.10 0.24 -0.19 0.02 0.02 -0.05 0.01 -0.18 -0.16 17 1 -0.39 0.47 -0.04 -0.03 0.08 -0.01 0.01 0.00 -0.02 18 8 0.11 -0.02 -0.05 0.18 -0.01 -0.14 -0.05 0.05 0.02 19 8 0.15 0.00 -0.09 -0.30 -0.01 0.13 -0.20 0.18 -0.03 20 1 0.13 -0.21 0.10 -0.24 0.24 0.35 -0.17 0.34 -0.04 7 8 9 A A A Frequencies -- 206.1558 258.6966 267.4844 Red. masses -- 1.0929 1.7265 2.0473 Frc consts -- 0.0274 0.0681 0.0863 IR Inten -- 2.6119 36.8858 6.1468 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.13 0.38 -0.16 0.09 0.10 -0.22 0.07 0.09 2 6 0.03 -0.02 -0.02 -0.09 0.04 0.04 -0.12 0.02 -0.01 3 1 0.59 0.09 0.03 -0.08 0.13 0.04 -0.05 0.11 -0.01 4 1 -0.16 -0.27 -0.49 -0.12 -0.08 0.08 -0.17 -0.11 -0.03 5 6 0.00 0.00 0.02 0.03 0.02 -0.03 -0.02 0.01 -0.07 6 1 -0.02 0.02 0.02 0.10 0.01 -0.02 0.00 -0.02 -0.06 7 6 0.00 0.00 0.02 0.01 -0.02 -0.04 0.01 0.05 -0.06 8 1 -0.02 0.01 0.02 0.01 -0.08 -0.03 0.08 0.12 -0.06 9 6 0.00 0.02 0.00 0.01 -0.03 -0.05 0.02 -0.07 0.12 10 1 0.00 0.08 -0.06 -0.03 0.00 -0.08 0.11 -0.56 0.52 11 6 -0.01 -0.01 -0.01 0.05 0.05 0.03 -0.02 -0.07 -0.01 12 1 -0.02 -0.02 -0.02 0.08 0.06 0.04 0.02 -0.06 -0.02 13 1 -0.02 -0.01 -0.01 0.14 0.07 0.03 -0.13 -0.09 -0.01 14 1 0.01 -0.02 -0.01 -0.01 0.08 0.09 0.01 -0.07 -0.09 15 8 0.00 -0.01 0.03 0.05 -0.02 0.03 -0.04 0.00 -0.05 16 8 -0.01 0.00 0.00 0.04 -0.01 -0.05 0.00 0.04 0.02 17 1 0.01 0.08 0.06 0.36 0.63 0.47 0.13 0.23 0.17 18 8 0.02 -0.01 -0.01 -0.13 -0.01 0.03 0.11 0.06 -0.06 19 8 -0.03 0.02 -0.02 0.01 -0.05 -0.01 0.04 -0.02 0.07 20 1 -0.02 0.04 0.02 -0.01 -0.10 -0.10 0.04 -0.06 0.17 10 11 12 A A A Frequencies -- 280.0433 324.4872 356.7828 Red. masses -- 1.7821 3.4776 5.2575 Frc consts -- 0.0823 0.2157 0.3943 IR Inten -- 51.5067 5.9630 4.7267 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.12 0.06 0.08 0.11 0.05 -0.01 0.00 -0.02 2 6 -0.16 -0.02 0.00 0.08 0.15 -0.03 -0.01 0.01 -0.02 3 1 -0.09 0.04 0.00 0.20 0.15 -0.02 0.03 -0.03 -0.02 4 1 -0.24 -0.23 -0.03 0.08 0.20 -0.13 -0.02 0.05 -0.09 5 6 0.03 0.00 -0.02 0.01 0.14 0.04 -0.08 0.02 0.02 6 1 0.04 -0.01 -0.02 0.12 0.23 0.04 -0.09 0.03 0.01 7 6 0.03 0.00 -0.02 -0.07 0.03 -0.12 0.03 -0.01 0.02 8 1 0.04 -0.05 -0.01 -0.17 0.07 -0.13 -0.03 -0.04 0.02 9 6 0.05 -0.04 -0.01 -0.05 -0.06 -0.05 0.22 -0.10 -0.06 10 1 0.04 -0.04 -0.01 -0.05 -0.37 0.20 0.26 -0.08 -0.07 11 6 0.08 0.02 0.01 -0.01 0.02 0.04 0.33 0.04 0.01 12 1 0.11 0.03 0.01 0.00 0.04 0.08 0.42 0.08 0.00 13 1 0.12 0.04 0.01 0.11 0.05 0.05 0.51 0.15 0.00 14 1 0.03 0.05 0.04 -0.08 0.05 0.13 0.16 0.14 0.16 15 8 0.03 -0.01 0.00 0.09 0.03 0.19 -0.22 0.06 -0.01 16 8 0.06 0.10 0.03 -0.05 -0.11 -0.05 -0.29 -0.09 0.01 17 1 -0.34 -0.54 -0.49 -0.26 -0.36 -0.25 -0.12 0.04 0.12 18 8 -0.08 -0.01 0.03 -0.03 0.03 -0.11 0.03 0.00 0.02 19 8 0.00 -0.02 0.00 0.02 -0.16 0.06 0.04 0.03 -0.01 20 1 -0.01 -0.01 -0.09 0.01 -0.22 0.06 0.03 0.02 0.00 13 14 15 A A A Frequencies -- 390.5405 470.4854 490.5770 Red. masses -- 2.7597 1.4460 1.5116 Frc consts -- 0.2480 0.1886 0.2143 IR Inten -- 8.6396 17.5396 94.5981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.22 -0.21 -0.08 0.05 -0.12 0.03 -0.01 0.13 2 6 -0.10 0.06 -0.05 -0.02 -0.06 -0.01 0.01 0.07 0.00 3 1 -0.18 -0.09 -0.05 -0.03 -0.21 0.01 -0.01 0.26 -0.02 4 1 -0.15 -0.07 -0.04 -0.06 -0.12 -0.06 0.03 0.07 0.09 5 6 0.00 0.10 0.07 0.03 0.01 0.08 0.01 0.00 -0.10 6 1 -0.08 0.14 0.06 0.03 -0.01 0.08 0.07 0.03 -0.10 7 6 0.00 -0.01 0.11 -0.01 -0.03 0.01 0.05 -0.02 -0.03 8 1 -0.03 0.09 0.09 -0.09 -0.04 0.01 0.18 -0.01 -0.03 9 6 0.01 -0.04 0.11 -0.03 0.05 -0.09 0.00 -0.04 0.08 10 1 -0.07 0.59 -0.42 0.03 -0.35 0.25 -0.08 0.29 -0.19 11 6 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.01 12 1 0.09 0.00 -0.11 -0.12 0.00 0.09 0.05 -0.01 -0.08 13 1 -0.15 0.03 -0.03 0.09 -0.03 0.02 -0.15 0.00 -0.02 14 1 -0.02 0.03 -0.10 0.00 -0.03 0.07 -0.01 0.00 -0.09 15 8 0.03 0.15 -0.04 0.01 0.09 -0.01 -0.03 -0.06 0.06 16 8 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.04 0.01 0.01 17 1 0.14 0.03 0.04 0.07 0.05 0.03 -0.11 0.00 0.00 18 8 0.10 -0.12 -0.07 0.03 -0.03 0.01 0.02 0.01 0.00 19 8 -0.01 -0.14 0.00 0.01 -0.03 0.02 0.01 -0.02 0.04 20 1 0.00 -0.10 0.07 0.04 0.52 -0.60 0.05 0.52 -0.60 16 17 18 A A A Frequencies -- 516.9303 552.1522 593.6792 Red. masses -- 3.5244 3.7764 3.1365 Frc consts -- 0.5549 0.6783 0.6513 IR Inten -- 8.9079 3.4552 20.5059 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.19 -0.05 0.05 -0.04 0.08 -0.13 0.10 -0.08 2 6 0.05 -0.16 0.03 0.00 0.06 -0.01 0.04 -0.12 0.04 3 1 0.17 -0.38 0.06 0.00 0.20 -0.02 -0.06 -0.19 0.03 4 1 0.08 0.02 -0.16 0.03 0.11 0.05 -0.05 -0.39 0.08 5 6 -0.06 -0.06 0.12 -0.03 0.00 -0.07 0.20 -0.03 -0.01 6 1 -0.12 -0.17 0.12 -0.11 0.05 -0.08 0.46 -0.12 0.02 7 6 -0.06 0.17 -0.03 0.10 0.08 0.10 0.15 -0.01 -0.13 8 1 -0.12 0.38 -0.07 0.23 0.14 0.11 0.32 -0.02 -0.12 9 6 0.07 -0.01 0.09 0.09 0.35 0.01 0.00 0.07 0.08 10 1 0.07 0.31 -0.16 0.26 -0.10 0.40 -0.11 0.13 0.00 11 6 0.07 0.00 0.00 0.05 0.02 -0.02 -0.07 0.00 0.01 12 1 0.16 0.01 -0.07 -0.29 -0.08 0.07 -0.12 -0.05 -0.04 13 1 -0.02 0.04 -0.02 -0.06 -0.15 0.01 -0.27 -0.06 0.00 14 1 0.06 0.03 -0.06 0.37 -0.21 -0.13 0.08 -0.08 -0.14 15 8 -0.01 -0.04 -0.06 -0.04 -0.08 0.00 -0.02 0.14 0.03 16 8 0.05 0.04 0.01 -0.03 0.01 0.02 -0.15 -0.06 -0.01 17 1 0.07 0.07 0.04 -0.07 0.00 0.01 -0.05 -0.06 0.00 18 8 -0.13 0.15 -0.15 -0.05 -0.11 -0.02 -0.09 0.04 -0.01 19 8 0.01 -0.13 0.08 -0.06 -0.18 -0.04 0.01 0.00 0.01 20 1 0.01 0.07 -0.36 -0.06 -0.19 -0.02 -0.02 -0.23 0.17 19 20 21 A A A Frequencies -- 887.4491 907.1368 949.5207 Red. masses -- 1.9240 2.3154 2.7540 Frc consts -- 0.8928 1.1226 1.4629 IR Inten -- 5.5221 7.5872 36.1146 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.34 -0.38 -0.21 0.42 -0.17 0.12 -0.22 0.07 2 6 -0.03 0.17 0.02 0.10 0.06 -0.02 -0.04 -0.05 0.03 3 1 0.10 -0.40 0.07 -0.22 0.10 -0.06 0.14 -0.12 0.05 4 1 -0.06 0.31 -0.40 -0.04 -0.44 0.23 0.02 0.20 -0.12 5 6 0.02 -0.01 0.12 0.17 0.02 0.03 -0.01 0.03 -0.02 6 1 0.09 -0.37 0.15 -0.08 0.06 0.00 0.10 -0.05 -0.01 7 6 0.07 -0.01 -0.09 -0.01 0.02 0.14 0.09 0.23 -0.04 8 1 0.05 -0.08 -0.08 -0.07 0.20 0.11 0.26 0.10 -0.01 9 6 0.01 -0.01 0.01 0.00 -0.04 -0.05 0.03 -0.07 -0.04 10 1 -0.12 -0.02 -0.01 0.20 -0.02 -0.02 0.29 0.04 -0.09 11 6 -0.01 0.01 0.02 -0.07 -0.01 -0.03 -0.14 -0.04 -0.03 12 1 -0.04 -0.03 -0.03 -0.05 0.08 0.13 0.01 0.13 0.16 13 1 -0.14 -0.02 0.01 0.25 0.02 -0.01 0.30 0.07 -0.02 14 1 0.07 -0.03 -0.07 -0.28 0.09 0.21 -0.51 0.17 0.31 15 8 -0.03 -0.10 -0.05 -0.02 -0.13 -0.07 0.03 0.00 -0.01 16 8 -0.01 0.02 0.01 -0.06 0.02 0.03 -0.04 0.01 0.01 17 1 -0.04 0.03 0.02 -0.06 0.02 0.03 0.01 0.00 0.01 18 8 -0.01 -0.03 0.03 -0.02 0.04 -0.06 0.06 -0.01 0.14 19 8 0.00 0.01 0.00 0.01 -0.01 0.02 -0.05 -0.09 -0.09 20 1 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.01 0.04 22 23 24 A A A Frequencies -- 973.6756 1004.7214 1021.0682 Red. masses -- 2.0159 1.9451 4.8052 Frc consts -- 1.1260 1.1569 2.9517 IR Inten -- 17.1945 5.2299 5.6631 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.18 -0.06 0.07 -0.13 0.05 0.08 -0.26 0.18 2 6 0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.07 0.00 3 1 -0.11 0.03 -0.02 0.07 0.00 0.01 0.06 0.08 0.00 4 1 -0.01 -0.27 0.13 0.01 0.17 -0.07 0.04 0.05 0.07 5 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.09 0.02 6 1 0.02 0.03 -0.01 -0.03 0.00 0.00 -0.15 0.19 -0.01 7 6 -0.10 0.07 -0.05 0.07 -0.02 0.05 -0.02 0.03 -0.04 8 1 -0.27 -0.08 -0.04 0.16 0.07 0.04 -0.35 -0.07 -0.05 9 6 -0.03 0.06 -0.02 0.01 0.08 -0.09 -0.01 -0.05 0.00 10 1 -0.16 -0.05 0.06 0.09 -0.07 0.05 -0.29 -0.06 -0.05 11 6 0.07 -0.07 0.08 -0.04 -0.11 0.08 0.04 0.07 0.02 12 1 0.53 -0.07 -0.32 0.59 0.01 -0.24 -0.23 -0.09 -0.03 13 1 -0.39 0.22 0.00 -0.25 0.31 -0.02 -0.21 -0.13 0.04 14 1 -0.03 0.11 -0.24 -0.43 0.25 -0.05 0.37 -0.15 -0.16 15 8 -0.02 -0.03 -0.01 0.05 0.01 -0.01 0.32 -0.10 -0.14 16 8 0.00 0.00 0.00 -0.04 0.01 0.02 -0.28 0.09 0.12 17 1 -0.02 0.01 0.00 0.02 -0.01 0.01 0.12 -0.02 0.07 18 8 0.06 0.04 0.11 -0.05 -0.07 -0.09 0.01 -0.04 0.02 19 8 -0.04 -0.07 -0.08 0.04 0.06 0.07 0.00 0.01 0.00 20 1 -0.02 0.03 0.01 0.01 -0.03 -0.02 0.01 0.05 -0.01 25 26 27 A A A Frequencies -- 1027.9905 1072.6479 1131.3010 Red. masses -- 7.3994 2.6000 2.5240 Frc consts -- 4.6071 1.7626 1.9032 IR Inten -- 30.5528 8.6493 5.3975 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.09 0.03 0.05 -0.25 0.21 0.09 0.03 -0.18 2 6 0.09 -0.05 0.00 -0.03 -0.06 -0.02 0.01 -0.06 0.18 3 1 -0.11 0.06 -0.03 0.05 0.17 -0.02 0.13 -0.69 0.24 4 1 0.02 -0.35 0.22 0.05 0.08 0.12 -0.06 -0.10 -0.17 5 6 0.04 0.07 0.00 0.05 0.14 0.09 0.01 0.24 -0.16 6 1 0.01 0.15 -0.02 -0.28 0.40 0.04 -0.08 0.23 -0.17 7 6 -0.10 0.36 -0.20 0.14 -0.01 0.01 -0.01 -0.03 0.05 8 1 -0.39 0.20 -0.19 -0.18 -0.06 -0.02 0.28 -0.08 0.08 9 6 -0.01 -0.03 0.05 0.11 -0.09 -0.11 -0.07 0.00 0.00 10 1 0.00 0.07 -0.03 -0.11 -0.16 -0.11 -0.17 -0.03 0.01 11 6 0.03 0.03 -0.01 -0.09 0.08 0.10 0.05 -0.02 -0.02 12 1 -0.12 -0.01 0.03 -0.20 -0.09 -0.10 0.05 -0.01 -0.02 13 1 0.03 -0.07 0.01 -0.51 -0.04 0.09 0.08 0.00 -0.02 14 1 0.13 -0.06 -0.01 0.12 -0.04 -0.14 0.05 -0.01 -0.03 15 8 -0.11 -0.03 0.01 -0.12 -0.04 -0.03 -0.03 -0.06 0.00 16 8 0.07 -0.02 -0.03 0.06 -0.01 -0.02 0.02 0.00 0.00 17 1 -0.04 0.01 -0.01 -0.05 0.03 0.00 -0.07 0.01 0.00 18 8 -0.05 -0.43 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 19 8 0.09 0.19 0.16 0.00 -0.02 -0.01 0.00 0.00 0.01 20 1 0.06 0.06 -0.05 0.00 -0.01 0.02 0.01 0.02 0.02 28 29 30 A A A Frequencies -- 1150.8329 1169.1840 1188.0760 Red. masses -- 2.3336 1.7319 2.4754 Frc consts -- 1.8209 1.3949 2.0586 IR Inten -- 16.1955 0.2063 1.7357 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.39 0.20 0.09 -0.12 -0.02 0.09 -0.06 -0.07 2 6 -0.11 -0.03 -0.06 -0.04 0.00 0.02 -0.05 0.03 0.01 3 1 0.21 0.24 -0.04 0.11 -0.11 0.05 0.10 -0.06 0.02 4 1 0.06 0.39 0.00 -0.02 0.13 -0.10 -0.02 0.17 -0.15 5 6 0.19 0.06 0.09 0.08 0.03 -0.06 0.09 -0.10 -0.11 6 1 0.40 0.11 0.10 0.37 -0.08 -0.03 0.42 -0.37 -0.06 7 6 -0.03 -0.01 0.02 -0.14 -0.06 -0.01 -0.05 0.14 0.18 8 1 -0.06 0.07 0.02 -0.42 -0.29 -0.01 0.08 0.28 0.18 9 6 -0.14 0.05 0.06 0.13 0.04 0.03 -0.03 -0.11 -0.13 10 1 -0.28 0.03 0.06 0.63 0.16 0.05 -0.18 -0.19 -0.11 11 6 0.08 -0.06 -0.07 -0.07 0.03 0.04 0.04 0.07 0.07 12 1 0.15 0.05 0.05 -0.05 0.02 0.02 -0.14 -0.13 -0.15 13 1 0.32 0.02 -0.07 -0.13 0.02 0.04 -0.32 -0.08 0.07 14 1 -0.02 0.00 0.04 -0.07 0.02 0.04 0.26 -0.05 -0.18 15 8 -0.07 -0.04 -0.05 -0.01 -0.01 -0.01 -0.01 0.04 0.03 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 17 1 -0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 20 1 0.00 0.01 0.02 0.00 0.02 -0.01 -0.01 -0.03 -0.03 31 32 33 A A A Frequencies -- 1282.3490 1323.4443 1369.5538 Red. masses -- 1.3849 1.2371 1.3063 Frc consts -- 1.3418 1.2767 1.4436 IR Inten -- 3.2551 1.7031 3.1420 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.12 0.06 -0.01 -0.10 0.01 0.10 -0.18 2 6 0.02 -0.01 -0.04 -0.03 0.01 0.03 -0.02 0.01 0.05 3 1 -0.06 0.06 -0.04 0.05 -0.04 0.04 0.04 0.03 0.05 4 1 0.03 -0.08 0.12 -0.03 0.08 -0.12 -0.01 0.14 -0.16 5 6 -0.05 0.06 0.08 0.06 -0.04 -0.03 0.05 -0.12 0.02 6 1 0.33 0.02 0.11 -0.26 0.22 -0.08 -0.10 0.73 -0.05 7 6 -0.08 -0.04 -0.03 -0.01 -0.08 -0.04 -0.02 0.05 -0.01 8 1 0.70 0.23 0.00 -0.15 0.85 -0.18 0.19 -0.34 0.06 9 6 -0.04 -0.02 -0.04 0.00 0.01 0.00 -0.05 -0.02 0.00 10 1 0.44 0.06 0.00 0.15 0.04 0.00 0.21 0.03 0.01 11 6 0.01 0.03 0.04 -0.01 0.01 0.01 0.01 0.01 0.01 12 1 -0.01 -0.07 -0.12 0.02 -0.01 -0.04 0.03 -0.03 -0.08 13 1 -0.07 -0.04 0.04 0.01 -0.02 0.01 0.03 -0.04 0.02 14 1 0.13 -0.02 -0.12 0.03 -0.01 -0.03 0.08 -0.02 -0.06 15 8 0.00 -0.03 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 17 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.27 -0.10 -0.07 18 8 0.01 -0.01 0.02 0.00 -0.01 0.05 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 20 1 0.01 0.02 0.02 0.02 0.07 0.06 -0.03 -0.10 -0.10 34 35 36 A A A Frequencies -- 1379.0647 1406.5324 1414.5842 Red. masses -- 1.2264 1.2349 1.2033 Frc consts -- 1.3742 1.4394 1.4187 IR Inten -- 1.5195 9.7280 42.7543 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.12 -0.01 -0.07 0.07 -0.01 0.22 -0.30 0.26 2 6 0.03 -0.01 0.02 0.02 -0.02 0.01 -0.02 0.10 -0.05 3 1 -0.13 0.00 0.00 -0.07 0.05 -0.01 0.10 -0.40 0.01 4 1 0.02 0.03 -0.08 0.03 0.05 -0.03 -0.12 -0.35 0.23 5 6 -0.09 -0.01 0.00 -0.04 0.02 -0.01 0.02 -0.01 0.01 6 1 0.66 0.35 0.03 0.18 -0.06 0.01 -0.09 -0.07 0.01 7 6 0.02 -0.02 0.02 0.06 0.00 0.02 0.00 0.00 0.00 8 1 -0.14 0.23 -0.02 -0.22 0.02 -0.01 0.01 0.02 -0.01 9 6 0.07 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.32 -0.07 -0.02 0.04 -0.01 0.01 -0.03 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.11 0.04 0.02 -0.01 0.00 0.00 12 1 -0.10 0.03 0.14 0.50 0.08 -0.33 0.03 0.01 -0.01 13 1 -0.11 0.07 -0.04 0.43 -0.25 0.09 0.02 -0.01 0.00 14 1 -0.14 0.06 0.09 0.36 -0.31 -0.03 0.02 -0.02 0.01 15 8 -0.01 -0.03 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.03 16 8 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.02 17 1 0.30 -0.11 -0.09 0.13 -0.05 -0.04 0.58 -0.21 -0.16 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.01 -0.02 -0.08 -0.06 37 38 39 A A A Frequencies -- 1422.0709 1440.4231 1444.7796 Red. masses -- 1.2313 1.6629 1.1738 Frc consts -- 1.4671 2.0329 1.4436 IR Inten -- 40.7621 6.1080 50.3048 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.21 -0.16 -0.01 0.05 -0.14 0.01 0.01 -0.04 2 6 0.01 -0.09 0.02 -0.02 -0.02 0.00 -0.01 0.00 0.00 3 1 -0.01 0.31 -0.02 0.14 0.13 0.01 0.04 0.01 0.01 4 1 0.12 0.28 -0.06 0.03 0.08 0.04 0.00 0.00 0.01 5 6 0.02 0.07 -0.01 0.05 0.00 0.01 0.01 -0.02 0.01 6 1 -0.20 -0.37 0.01 -0.21 -0.05 0.00 -0.05 0.05 0.00 7 6 0.00 -0.01 0.00 -0.14 -0.01 -0.02 -0.05 0.01 0.00 8 1 0.01 0.00 0.00 0.44 0.06 0.02 0.18 -0.08 0.03 9 6 -0.03 0.00 0.00 0.16 0.03 -0.01 0.05 0.01 0.00 10 1 0.12 0.02 0.01 -0.51 -0.11 -0.04 -0.18 -0.04 -0.02 11 6 0.03 -0.01 0.00 -0.08 0.00 -0.02 -0.03 0.00 0.00 12 1 -0.12 -0.04 0.04 0.22 0.15 0.05 0.09 0.06 0.01 13 1 -0.07 0.05 -0.01 0.02 -0.06 0.00 0.02 -0.02 0.00 14 1 -0.06 0.08 -0.03 0.07 -0.17 0.20 0.04 -0.07 0.06 15 8 -0.02 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 0.62 -0.22 -0.17 0.00 0.00 0.00 0.12 -0.04 -0.03 18 8 0.00 0.00 0.00 0.03 -0.01 0.01 -0.05 -0.01 -0.02 19 8 0.00 0.00 0.00 -0.02 0.02 0.01 0.04 -0.03 -0.02 20 1 0.00 -0.01 0.00 -0.10 -0.33 -0.29 0.20 0.69 0.59 40 41 42 A A A Frequencies -- 1479.4491 1486.5581 1492.4563 Red. masses -- 1.0916 1.0545 1.0698 Frc consts -- 1.4077 1.3730 1.4040 IR Inten -- 7.7024 7.3104 5.1892 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.05 0.00 0.11 -0.36 0.09 0.56 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.03 3 1 0.01 0.00 0.00 -0.11 -0.06 -0.01 -0.41 -0.39 -0.03 4 1 0.00 0.00 0.01 0.01 0.05 -0.06 0.15 0.39 -0.09 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.02 -0.01 6 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.11 0.03 -0.03 7 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.03 0.00 0.00 8 1 0.02 0.00 0.01 -0.02 0.01 0.00 0.04 -0.01 0.01 9 6 0.04 -0.01 0.00 -0.04 -0.02 -0.02 0.02 0.01 0.00 10 1 -0.08 -0.02 -0.01 0.16 0.03 -0.02 -0.06 -0.01 0.00 11 6 -0.05 -0.03 0.04 -0.01 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.18 -0.01 0.14 0.22 0.37 0.49 -0.03 -0.06 -0.08 13 1 0.42 0.54 -0.05 -0.31 0.38 -0.10 0.05 -0.07 0.02 14 1 0.14 0.03 -0.66 0.34 -0.34 0.16 -0.06 0.05 -0.02 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 -0.02 0.01 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.7138 3007.7057 3027.4607 Red. masses -- 1.0506 1.0472 1.0822 Frc consts -- 1.4034 5.5817 5.8439 IR Inten -- 7.9404 12.6841 1.9619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.27 -0.06 0.00 0.00 0.00 0.02 0.01 0.01 2 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.53 -0.24 0.06 0.00 0.00 0.00 0.00 0.00 0.02 4 1 0.20 0.22 0.62 0.00 0.00 0.00 -0.02 0.00 0.01 5 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 6 1 0.05 0.08 -0.02 0.00 0.00 0.01 0.04 -0.04 -0.57 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.07 8 1 -0.06 0.03 -0.01 0.00 0.00 -0.03 -0.07 0.10 0.81 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.04 -0.04 0.01 0.00 0.00 0.00 12 1 0.01 0.02 0.03 -0.30 0.72 -0.41 -0.01 0.03 -0.01 13 1 -0.03 0.02 -0.01 -0.01 0.05 0.36 0.00 0.00 0.00 14 1 0.02 -0.02 0.01 -0.17 -0.23 -0.06 -0.01 -0.01 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 -0.04 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3040.1540 3060.6362 3071.6162 Red. masses -- 1.0849 1.0364 1.0863 Frc consts -- 5.9080 5.7199 6.0384 IR Inten -- 33.3986 11.7648 14.9944 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.01 -0.37 -0.37 -0.20 -0.01 -0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.04 -0.03 0.00 0.00 0.00 3 1 0.01 -0.01 -0.09 -0.08 0.07 0.67 0.00 0.00 0.01 4 1 0.01 0.00 0.00 0.44 -0.15 -0.10 0.01 0.00 0.00 5 6 0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.06 0.81 0.00 0.00 0.03 0.00 0.00 0.00 7 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.07 0.56 0.00 0.00 0.03 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 0.01 -0.01 -0.02 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 0.01 0.04 -0.07 12 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.16 -0.36 0.18 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.16 0.81 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.27 -0.10 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 -0.01 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 -- 3126.1304 3137.4674 3153.0280 Red. masses -- 1.0997 1.1019 1.1019 Frc consts -- 6.3322 6.3906 6.4542 IR Inten -- 17.2109 16.3365 11.0647 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.48 0.48 0.24 0.26 0.28 0.15 2 6 0.00 0.00 0.00 -0.02 -0.05 -0.08 -0.09 0.00 0.02 3 1 0.00 0.00 0.01 -0.08 0.05 0.66 0.01 -0.02 -0.25 4 1 0.00 0.00 0.00 -0.14 0.04 0.01 0.80 -0.29 -0.17 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 0.00 0.08 0.00 0.00 -0.03 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.08 -0.10 0.01 -0.02 -0.03 0.00 -0.01 -0.01 11 6 -0.04 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.07 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.54 0.67 0.19 -0.01 -0.01 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 -- 3185.4700 3748.8396 3813.6858 Red. masses -- 1.0885 1.0674 1.0686 Frc consts -- 6.5078 8.8386 9.1569 IR Inten -- 15.5764 85.7809 34.0384 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.01 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 0.00 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 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.16 0.61 0.76 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.08 0.02 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 -0.04 0.05 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 0.61 -0.79 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 -0.98 0.16 0.08 -0.01 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 -- 799.312961619.216332248.93662 X 0.99986 0.01551 -0.00584 Y -0.01554 0.99986 -0.00564 Z 0.00575 0.00573 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10836 0.05349 0.03851 Rotational constants (GHZ): 2.25787 1.11458 0.80249 Zero-point vibrational energy 428508.2 (Joules/Mol) 102.41591 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.47 96.69 128.98 163.68 216.54 (Kelvin) 250.32 296.61 372.21 384.85 402.92 466.86 513.33 561.90 676.92 705.83 743.75 794.42 854.17 1276.84 1305.17 1366.15 1400.90 1445.57 1469.09 1479.05 1543.30 1627.69 1655.79 1682.19 1709.37 1845.01 1904.14 1970.48 1984.16 2023.68 2035.27 2046.04 2072.44 2078.71 2128.59 2138.82 2147.31 2166.38 4327.41 4355.84 4374.10 4403.57 4419.37 4497.80 4514.11 4536.50 4583.18 5393.74 5487.04 Zero-point correction= 0.163210 (Hartree/Particle) Thermal correction to Energy= 0.174952 Thermal correction to Enthalpy= 0.175897 Thermal correction to Gibbs Free Energy= 0.124710 Sum of electronic and zero-point Energies= -497.672730 Sum of electronic and thermal Energies= -497.660988 Sum of electronic and thermal Enthalpies= -497.660043 Sum of electronic and thermal Free Energies= -497.711230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.784 40.747 107.732 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.455 Vibrational 108.007 34.785 36.285 Vibration 1 0.594 1.982 5.519 Vibration 2 0.598 1.970 4.234 Vibration 3 0.602 1.957 3.668 Vibration 4 0.607 1.938 3.204 Vibration 5 0.618 1.902 2.666 Vibration 6 0.627 1.874 2.392 Vibration 7 0.641 1.831 2.077 Vibration 8 0.668 1.748 1.671 Vibration 9 0.673 1.733 1.612 Vibration 10 0.680 1.711 1.533 Vibration 11 0.709 1.626 1.287 Vibration 12 0.732 1.561 1.136 Vibration 13 0.758 1.490 0.998 Vibration 14 0.828 1.316 0.736 Vibration 15 0.846 1.271 0.682 Vibration 16 0.872 1.212 0.617 Vibration 17 0.907 1.135 0.540 Vibration 18 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.434126D-57 -57.362384 -132.081771 Total V=0 0.511577D+18 17.708911 40.776275 Vib (Bot) 0.576059D-71 -71.239533 -164.035087 Vib (Bot) 1 0.589989D+01 0.770844 1.774933 Vib (Bot) 2 0.307014D+01 0.487158 1.121723 Vib (Bot) 3 0.229374D+01 0.360545 0.830185 Vib (Bot) 4 0.179883D+01 0.254989 0.587134 Vib (Bot) 5 0.134705D+01 0.129385 0.297920 Vib (Bot) 6 0.115679D+01 0.063253 0.145647 Vib (Bot) 7 0.964900D+00 -0.015518 -0.035731 Vib (Bot) 8 0.751289D+00 -0.124193 -0.285964 Vib (Bot) 9 0.723438D+00 -0.140599 -0.323740 Vib (Bot) 10 0.686528D+00 -0.163342 -0.376109 Vib (Bot) 11 0.577760D+00 -0.238252 -0.548596 Vib (Bot) 12 0.514829D+00 -0.288337 -0.663921 Vib (Bot) 13 0.459521D+00 -0.337694 -0.777570 Vib (Bot) 14 0.358365D+00 -0.445675 -1.026205 Vib (Bot) 15 0.337811D+00 -0.471326 -1.085268 Vib (Bot) 16 0.313133D+00 -0.504272 -1.161128 Vib (Bot) 17 0.283632D+00 -0.547244 -1.260077 Vib (Bot) 18 0.253150D+00 -0.596623 -1.373775 Vib (V=0) 0.678832D+04 3.831763 8.822959 Vib (V=0) 1 0.642104D+01 0.807605 1.859579 Vib (V=0) 2 0.361059D+01 0.557578 1.283871 Vib (V=0) 3 0.284761D+01 0.454480 1.046479 Vib (V=0) 4 0.236702D+01 0.374202 0.861633 Vib (V=0) 5 0.193686D+01 0.287097 0.661066 Vib (V=0) 6 0.176022D+01 0.245567 0.565439 Vib (V=0) 7 0.158675D+01 0.200509 0.461690 Vib (V=0) 8 0.140246D+01 0.146891 0.338229 Vib (V=0) 9 0.137941D+01 0.139693 0.321656 Vib (V=0) 10 0.134931D+01 0.130110 0.299590 Vib (V=0) 11 0.126407D+01 0.101772 0.234339 Vib (V=0) 12 0.121767D+01 0.085529 0.196938 Vib (V=0) 13 0.117909D+01 0.071546 0.164741 Vib (V=0) 14 0.111516D+01 0.047338 0.109000 Vib (V=0) 15 0.110342D+01 0.042741 0.098415 Vib (V=0) 16 0.108996D+01 0.037410 0.086140 Vib (V=0) 17 0.107485D+01 0.031346 0.072177 Vib (V=0) 18 0.106043D+01 0.025483 0.058677 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.610725D+06 5.785846 13.322402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001190 -0.000001149 -0.000002544 2 6 -0.000003295 -0.000000799 -0.000001554 3 1 -0.000000713 -0.000003320 -0.000003370 4 1 -0.000000790 -0.000000627 -0.000001126 5 6 0.000009379 -0.000013404 0.000006100 6 1 -0.000003074 0.000002007 0.000000224 7 6 0.000004736 0.000062095 -0.000010525 8 1 0.000000509 -0.000009314 0.000001501 9 6 -0.000006731 -0.000014037 -0.000003800 10 1 0.000000347 0.000004577 0.000000404 11 6 0.000000081 0.000001936 0.000001856 12 1 -0.000000335 0.000000523 0.000000744 13 1 0.000001174 -0.000001491 -0.000000613 14 1 0.000000978 0.000002354 0.000000001 15 8 -0.000004222 0.000003668 -0.000004038 16 8 0.000006276 0.000000749 -0.000003906 17 1 -0.000001784 -0.000000725 0.000003730 18 8 -0.000010666 -0.000039193 0.000003679 19 8 0.000007657 0.000005537 0.000009687 20 1 -0.000000719 0.000000611 0.000003549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062095 RMS 0.000010585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033721 RMS 0.000004720 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 --- 0.00023 0.00109 0.00194 0.00463 0.00720 Eigenvalues --- 0.00780 0.00947 0.01220 0.03070 0.03976 Eigenvalues --- 0.04367 0.04443 0.04589 0.05472 0.05637 Eigenvalues --- 0.05694 0.05707 0.06776 0.07559 0.11110 Eigenvalues --- 0.12034 0.12384 0.12822 0.13366 0.13962 Eigenvalues --- 0.14549 0.15675 0.17078 0.18626 0.19001 Eigenvalues --- 0.19429 0.19744 0.22101 0.26193 0.27192 Eigenvalues --- 0.29240 0.30546 0.31410 0.32380 0.32447 Eigenvalues --- 0.33197 0.33820 0.34052 0.34153 0.34278 Eigenvalues --- 0.34763 0.35058 0.35168 0.35905 0.36562 Eigenvalues --- 0.41967 0.45577 0.50574 0.52146 Angle between quadratic step and forces= 72.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019009 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R2 2.06045 0.00000 0.00000 0.00000 0.00000 2.06044 R3 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R4 2.86404 0.00000 0.00000 0.00000 0.00000 2.86404 R5 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R6 2.89151 0.00001 0.00000 0.00006 0.00006 2.89157 R7 2.70176 0.00000 0.00000 -0.00001 -0.00001 2.70175 R8 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R9 2.80480 0.00001 0.00000 0.00008 0.00008 2.80488 R10 2.71447 -0.00003 0.00000 -0.00020 -0.00020 2.71427 R11 2.04593 0.00000 0.00000 -0.00001 -0.00001 2.04592 R12 2.79887 0.00000 0.00000 0.00000 0.00000 2.79887 R13 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R14 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R15 2.05807 0.00000 0.00000 -0.00001 -0.00001 2.05807 R16 2.68456 0.00000 0.00000 0.00002 0.00002 2.68458 R17 1.82072 0.00000 0.00000 -0.00001 -0.00001 1.82071 R18 2.69179 0.00001 0.00000 0.00006 0.00006 2.69185 R19 1.82770 0.00000 0.00000 0.00000 0.00000 1.82770 A1 1.89569 0.00000 0.00000 -0.00001 -0.00001 1.89568 A2 1.89376 0.00000 0.00000 -0.00002 -0.00002 1.89374 A3 1.92986 0.00000 0.00000 -0.00001 -0.00001 1.92986 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.92401 0.00000 0.00000 0.00004 0.00004 1.92405 A6 1.92174 0.00000 0.00000 -0.00001 -0.00001 1.92173 A7 1.93709 0.00000 0.00000 0.00000 0.00000 1.93709 A8 1.97083 0.00000 0.00000 -0.00001 -0.00001 1.97081 A9 1.94071 0.00001 0.00000 0.00006 0.00006 1.94077 A10 1.88681 0.00000 0.00000 -0.00002 -0.00002 1.88679 A11 1.88230 0.00000 0.00000 0.00000 0.00000 1.88229 A12 1.84134 0.00000 0.00000 -0.00001 -0.00001 1.84133 A13 1.91663 0.00000 0.00000 -0.00006 -0.00006 1.91657 A14 1.95238 -0.00001 0.00000 -0.00009 -0.00009 1.95229 A15 1.93346 0.00001 0.00000 0.00012 0.00012 1.93358 A16 1.92916 0.00000 0.00000 -0.00007 -0.00007 1.92909 A17 1.86473 0.00000 0.00000 0.00012 0.00012 1.86486 A18 1.86499 0.00000 0.00000 -0.00001 -0.00001 1.86498 A19 2.07199 0.00000 0.00000 -0.00003 -0.00003 2.07197 A20 2.10179 0.00000 0.00000 -0.00004 -0.00004 2.10176 A21 2.08778 0.00000 0.00000 0.00002 0.00002 2.08781 A22 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A23 1.94271 0.00000 0.00000 -0.00001 -0.00001 1.94270 A24 1.94930 0.00000 0.00000 0.00001 0.00001 1.94930 A25 1.85644 0.00000 0.00000 0.00001 0.00001 1.85645 A26 1.87712 0.00000 0.00000 0.00000 0.00000 1.87712 A27 1.89838 0.00000 0.00000 0.00000 0.00000 1.89838 A28 1.89765 0.00000 0.00000 0.00002 0.00002 1.89766 A29 1.77594 0.00000 0.00000 -0.00002 -0.00002 1.77592 A30 1.91132 -0.00001 0.00000 -0.00001 -0.00001 1.91131 A31 1.77552 0.00000 0.00000 0.00000 0.00000 1.77552 D1 -0.99957 0.00000 0.00000 0.00042 0.00042 -0.99915 D2 1.12230 0.00000 0.00000 0.00037 0.00037 1.12268 D3 -3.09492 0.00000 0.00000 0.00039 0.00039 -3.09453 D4 -3.09599 0.00000 0.00000 0.00041 0.00041 -3.09559 D5 -0.97413 0.00000 0.00000 0.00036 0.00036 -0.97376 D6 1.09184 0.00000 0.00000 0.00038 0.00038 1.09222 D7 1.09299 0.00000 0.00000 0.00039 0.00039 1.09339 D8 -3.06833 0.00000 0.00000 0.00035 0.00035 -3.06798 D9 -1.00236 0.00000 0.00000 0.00036 0.00036 -1.00200 D10 1.02567 0.00000 0.00000 -0.00015 -0.00015 1.02551 D11 -1.12305 0.00000 0.00000 0.00004 0.00004 -1.12301 D12 3.08135 0.00000 0.00000 0.00003 0.00003 3.08138 D13 -3.10750 0.00000 0.00000 -0.00019 -0.00019 -3.10768 D14 1.02697 0.00000 0.00000 0.00000 0.00000 1.02698 D15 -1.05182 0.00000 0.00000 0.00000 0.00000 -1.05182 D16 -1.09740 -0.00001 0.00000 -0.00021 -0.00021 -1.09760 D17 3.03708 0.00000 0.00000 -0.00002 -0.00002 3.03706 D18 0.95828 0.00000 0.00000 -0.00002 -0.00002 0.95826 D19 1.21796 0.00000 0.00000 -0.00003 -0.00003 1.21793 D20 -0.90957 0.00000 0.00000 -0.00006 -0.00006 -0.90963 D21 -2.92278 0.00000 0.00000 -0.00002 -0.00002 -2.92280 D22 -0.41915 0.00000 0.00000 -0.00036 -0.00036 -0.41951 D23 2.94513 0.00000 0.00000 -0.00015 -0.00015 2.94499 D24 -2.56076 0.00000 0.00000 -0.00017 -0.00017 -2.56093 D25 0.80353 0.00000 0.00000 0.00004 0.00004 0.80357 D26 1.69966 0.00000 0.00000 -0.00028 -0.00028 1.69938 D27 -1.21924 0.00000 0.00000 -0.00007 -0.00007 -1.21930 D28 -1.53524 0.00000 0.00000 0.00013 0.00013 -1.53511 D29 0.55187 0.00000 0.00000 0.00020 0.00020 0.55207 D30 2.61720 0.00000 0.00000 0.00018 0.00018 2.61738 D31 1.31574 0.00000 0.00000 -0.00022 -0.00022 1.31551 D32 -0.74785 0.00000 0.00000 -0.00023 -0.00023 -0.74808 D33 -2.87347 0.00000 0.00000 -0.00022 -0.00022 -2.87369 D34 -1.60116 0.00000 0.00000 -0.00001 -0.00001 -1.60116 D35 2.61844 0.00000 0.00000 -0.00001 -0.00001 2.61843 D36 0.49282 0.00000 0.00000 0.00000 0.00000 0.49282 D37 1.72705 0.00000 0.00000 0.00004 0.00004 1.72710 D38 1.26868 0.00000 0.00000 -0.00012 -0.00012 1.26856 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-9.436105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5156 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5301 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4297 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4842 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4364 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0827 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4206 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9635 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6148 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5043 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5731 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7519 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2377 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1073 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.9871 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.9202 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.1948 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1065 -DE/DX = 0.0 ! ! A11 A(6,5,15) 107.8476 -DE/DX = 0.0 ! ! A12 A(7,5,15) 105.5012 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.8149 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.8632 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.7792 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5325 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.8414 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.8559 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.7163 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.4239 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.6212 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.9385 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3089 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6865 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.366 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5511 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7693 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.7271 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.7539 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.5106 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.7295 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.2709 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.3031 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -177.3258 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.3874 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8134 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 62.5577 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.6239 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.8022 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -57.431 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.7664 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.3458 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 176.5481 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.0466 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.8412 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.2649 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -62.8762 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 174.0116 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 54.9055 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 69.7841 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -52.1146 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -167.463 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -24.0156 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 168.7437 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -146.7205 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 46.0389 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 97.3833 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -69.8573 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -87.9627 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 31.6198 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 149.9544 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 75.3862 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -42.8486 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -164.6379 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -91.7395 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 150.0257 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 28.2364 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 98.9529 -DE/DX = 0.0 ! ! 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 2 days 10 hours 54 minutes 16.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 18:28:58 2017.