Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204120/Gau-15990.inp" -scrdir="/scratch/8204120/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 15995. 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-p258.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 0.74682 2.60697 -0.25897 6 -0.29265 2.33286 -0.05484 1 -0.53821 2.65623 0.96304 1 -0.94352 2.86515 -0.75467 6 -0.48092 0.82386 -0.20602 1 -0.2883 0.52317 -1.24146 6 0.40354 0.0285 0.77511 1 0.12556 0.32889 1.79459 6 1.87868 0.17779 0.58808 1 2.48301 0.02434 1.47981 6 2.57327 0.15137 -0.73412 1 2.05655 0.74059 -1.50217 1 2.634 -0.87871 -1.12384 1 3.5975 0.53226 -0.64771 8 -1.88096 0.6184 0.05997 8 -2.29592 -0.68185 -0.45513 1 -2.33333 -1.19188 0.37692 8 0.00722 -1.38154 0.82333 8 0.24353 -1.98948 -0.47684 1 -0.62247 -1.81747 -0.90538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5282 estimate D2E/DX2 ! ! R5 R(5,6) 1.0953 estimate D2E/DX2 ! ! R6 R(5,7) 1.5419 estimate D2E/DX2 ! ! R7 R(5,15) 1.4398 estimate D2E/DX2 ! ! R8 R(7,8) 1.0986 estimate D2E/DX2 ! ! R9 R(7,9) 1.4944 estimate D2E/DX2 ! ! R10 R(7,18) 1.4655 estimate D2E/DX2 ! ! R11 R(9,10) 1.0881 estimate D2E/DX2 ! ! R12 R(9,11) 1.4938 estimate D2E/DX2 ! ! R13 R(11,12) 1.0973 estimate D2E/DX2 ! ! R14 R(11,13) 1.103 estimate D2E/DX2 ! ! R15 R(11,14) 1.0962 estimate D2E/DX2 ! ! R16 R(15,16) 1.4588 estimate D2E/DX2 ! ! R17 R(16,17) 0.9766 estimate D2E/DX2 ! ! R18 R(18,19) 1.4546 estimate D2E/DX2 ! ! R19 R(19,20) 0.9814 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1927 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9034 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2397 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4993 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8334 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1134 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0564 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.0697 estimate D2E/DX2 ! ! A9 A(2,5,15) 104.0299 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.042 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.8465 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.5062 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.717 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.788 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.2309 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.7915 estimate D2E/DX2 ! ! A17 A(8,7,18) 99.4466 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.542 estimate D2E/DX2 ! ! A19 A(7,9,10) 115.568 estimate D2E/DX2 ! ! A20 A(7,9,11) 124.6108 estimate D2E/DX2 ! ! A21 A(10,9,11) 117.6878 estimate D2E/DX2 ! ! A22 A(9,11,12) 113.0219 estimate D2E/DX2 ! ! A23 A(9,11,13) 110.785 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.0108 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.2658 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.9741 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.5121 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.7886 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.11 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.1957 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.0031 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.4982 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.5904 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -178.8081 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.7432 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.1682 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 61.4333 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.6839 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.2275 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -58.626 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.7308 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -63.5763 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 167.7273 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -176.7321 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.9607 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -68.7357 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -56.4323 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -179.7395 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 51.5641 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 161.9603 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 45.1003 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -77.0602 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 153.2096 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -43.8434 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 30.9972 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -166.0558 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -78.2465 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 84.7005 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 64.4953 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 177.7988 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -66.4342 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 43.9098 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -75.221 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 165.4016 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -153.4726 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 87.3966 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -31.9808 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 103.0851 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -89.9086 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 0.746819 2.606974 -0.258966 2 6 0 -0.292646 2.332856 -0.054843 3 1 0 -0.538205 2.656225 0.963038 4 1 0 -0.943522 2.865149 -0.754669 5 6 0 -0.480915 0.823863 -0.206023 6 1 0 -0.288298 0.523167 -1.241458 7 6 0 0.403539 0.028502 0.775110 8 1 0 0.125564 0.328886 1.794591 9 6 0 1.878677 0.177789 0.588079 10 1 0 2.483011 0.024343 1.479814 11 6 0 2.573266 0.151367 -0.734124 12 1 0 2.056552 0.740592 -1.502165 13 1 0 2.633997 -0.878707 -1.123843 14 1 0 3.597503 0.532260 -0.647705 15 8 0 -1.880964 0.618397 0.059968 16 8 0 -2.295925 -0.681852 -0.455129 17 1 0 -2.333329 -1.191882 0.376923 18 8 0 0.007221 -1.381539 0.823325 19 8 0 0.243525 -1.989481 -0.476835 20 1 0 -0.622469 -1.817472 -0.905382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094209 0.000000 3 H 1.773980 1.095878 0.000000 4 H 1.780345 1.093952 1.777202 0.000000 5 C 2.165553 1.528189 2.174290 2.163762 0.000000 6 H 2.525670 2.164035 3.077693 2.480154 1.095283 7 C 2.799227 2.546280 2.797700 3.493045 1.541908 8 H 3.129335 2.758841 2.559019 3.751573 2.148319 9 C 2.810610 3.126069 3.482034 4.121854 2.572097 10 H 3.564786 3.922840 4.040001 4.980384 3.502304 11 C 3.097045 3.665211 4.340037 4.442165 3.171618 12 H 2.596984 3.185714 4.059512 3.751391 2.850554 13 H 4.057022 4.474610 5.187840 5.191473 3.666581 14 H 3.547105 4.327458 4.920346 5.106341 4.112616 15 O 3.310801 2.339937 2.602168 2.567163 1.439828 16 O 4.484768 3.641678 4.030327 3.807878 2.371390 17 H 4.931833 4.095679 4.286482 4.435264 2.799016 18 O 4.198404 3.828554 4.076831 4.629075 2.482263 19 O 4.629057 4.375860 4.926147 5.005368 2.917714 20 H 4.676380 4.249403 4.848923 4.696033 2.736017 6 7 8 9 10 6 H 0.000000 7 C 2.188579 0.000000 8 H 3.070280 1.098564 0.000000 9 C 2.856969 1.494423 2.133520 0.000000 10 H 3.915904 2.195639 2.397788 1.088098 0.000000 11 C 2.929876 2.645864 3.523799 1.493778 2.219415 12 H 2.369296 2.902672 3.842762 2.171982 3.096301 13 H 3.243284 3.066593 4.033333 2.148806 2.759950 14 H 3.930913 3.532645 4.249768 2.146433 2.454875 15 O 2.058971 2.465433 2.668124 3.822033 4.627433 16 O 2.470010 3.050442 3.456362 4.388003 5.203936 17 H 3.121330 3.022968 3.220042 4.434138 5.088487 18 O 2.824635 1.465472 1.970512 2.447283 2.921818 19 O 2.679717 2.380174 3.247786 2.916303 3.591554 20 H 2.388139 2.698956 3.529343 3.530896 4.327291 11 12 13 14 15 11 C 0.000000 12 H 1.097300 0.000000 13 H 1.103006 1.760312 0.000000 14 H 1.096179 1.774270 1.773663 0.000000 15 O 4.548501 4.237832 4.901796 5.524656 0.000000 16 O 4.947839 4.697200 4.978962 6.020270 1.458823 17 H 5.207055 5.151357 5.198529 6.260774 1.892671 18 O 3.370465 3.756475 3.308210 4.326278 2.854418 19 O 3.174448 3.433900 2.714184 4.199707 3.406265 20 H 3.757443 3.751932 3.396112 4.836921 2.906745 16 17 18 19 20 16 O 0.000000 17 H 0.976647 0.000000 18 O 2.725525 2.390276 0.000000 19 O 2.856426 2.829354 1.454596 0.000000 20 H 2.071911 2.227714 1.890760 0.981420 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 0.746818 2.606974 -0.258966 2 6 0 -0.292647 2.332856 -0.054843 3 1 0 -0.538206 2.656225 0.963038 4 1 0 -0.943523 2.865149 -0.754669 5 6 0 -0.480915 0.823863 -0.206023 6 1 0 -0.288298 0.523167 -1.241458 7 6 0 0.403539 0.028502 0.775110 8 1 0 0.125564 0.328886 1.794591 9 6 0 1.878677 0.177790 0.588079 10 1 0 2.483011 0.024344 1.479814 11 6 0 2.573266 0.151368 -0.734124 12 1 0 2.056552 0.740593 -1.502165 13 1 0 2.633997 -0.878706 -1.123843 14 1 0 3.597503 0.532261 -0.647705 15 8 0 -1.880964 0.618396 0.059968 16 8 0 -2.295925 -0.681853 -0.455129 17 1 0 -2.333329 -1.191883 0.376923 18 8 0 0.007221 -1.381539 0.823325 19 8 0 0.243526 -1.989481 -0.476835 20 1 0 -0.622468 -1.817472 -0.905382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456486 1.4150908 0.9763850 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.5766008929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.5639187818 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-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) = -497.835150781 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, 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 -- -19.32482 -19.32316 -19.31853 -19.30612 -10.35830 Alpha occ. eigenvalues -- -10.35550 -10.31072 -10.29530 -10.28936 -1.23458 Alpha occ. eigenvalues -- -1.21527 -1.03708 -1.00821 -0.89813 -0.85316 Alpha occ. eigenvalues -- -0.79017 -0.72734 -0.67015 -0.64386 -0.61536 Alpha occ. eigenvalues -- -0.58308 -0.57559 -0.55359 -0.54149 -0.52198 Alpha occ. eigenvalues -- -0.50817 -0.50329 -0.48800 -0.47847 -0.45940 Alpha occ. eigenvalues -- -0.45361 -0.43936 -0.40462 -0.39434 -0.38604 Alpha occ. eigenvalues -- -0.35566 -0.29250 Alpha virt. eigenvalues -- 0.02843 0.03457 0.03735 0.03817 0.05306 Alpha virt. eigenvalues -- 0.05470 0.05669 0.05929 0.06752 0.07578 Alpha virt. eigenvalues -- 0.07882 0.08545 0.09282 0.10577 0.11077 Alpha virt. eigenvalues -- 0.11248 0.11400 0.11726 0.12119 0.12370 Alpha virt. eigenvalues -- 0.12704 0.13023 0.14030 0.14338 0.14700 Alpha virt. eigenvalues -- 0.15609 0.15940 0.16442 0.16992 0.17928 Alpha virt. eigenvalues -- 0.18675 0.18688 0.18918 0.19180 0.19980 Alpha virt. eigenvalues -- 0.20378 0.20793 0.21536 0.22022 0.23345 Alpha virt. eigenvalues -- 0.23627 0.24594 0.24779 0.25151 0.25505 Alpha virt. eigenvalues -- 0.26113 0.26582 0.27349 0.27485 0.27928 Alpha virt. eigenvalues -- 0.28336 0.28672 0.28939 0.29409 0.29912 Alpha virt. eigenvalues -- 0.30791 0.31121 0.31750 0.32120 0.32748 Alpha virt. eigenvalues -- 0.33067 0.33757 0.34277 0.34697 0.35342 Alpha virt. eigenvalues -- 0.35838 0.36499 0.37287 0.37635 0.37687 Alpha virt. eigenvalues -- 0.38754 0.38814 0.39291 0.39594 0.40100 Alpha virt. eigenvalues -- 0.40676 0.41293 0.41570 0.41877 0.42734 Alpha virt. eigenvalues -- 0.42817 0.43440 0.44380 0.44823 0.45584 Alpha virt. eigenvalues -- 0.45606 0.46120 0.46946 0.47360 0.47849 Alpha virt. eigenvalues -- 0.48107 0.48403 0.49099 0.49562 0.49987 Alpha virt. eigenvalues -- 0.50653 0.50791 0.51530 0.51626 0.52141 Alpha virt. eigenvalues -- 0.53231 0.53311 0.53937 0.54719 0.55079 Alpha virt. eigenvalues -- 0.55776 0.56360 0.56574 0.57256 0.58571 Alpha virt. eigenvalues -- 0.58793 0.59501 0.60300 0.60755 0.61758 Alpha virt. eigenvalues -- 0.62419 0.63201 0.63691 0.64180 0.64530 Alpha virt. eigenvalues -- 0.65928 0.66293 0.66714 0.67156 0.67990 Alpha virt. eigenvalues -- 0.69219 0.69716 0.70636 0.71874 0.72986 Alpha virt. eigenvalues -- 0.73138 0.73746 0.74082 0.74832 0.75826 Alpha virt. eigenvalues -- 0.76971 0.77317 0.78099 0.79019 0.80106 Alpha virt. eigenvalues -- 0.80624 0.81143 0.81787 0.82661 0.83216 Alpha virt. eigenvalues -- 0.83297 0.83920 0.84797 0.85448 0.86331 Alpha virt. eigenvalues -- 0.86762 0.87686 0.88498 0.89518 0.89725 Alpha virt. eigenvalues -- 0.90462 0.90917 0.91438 0.92148 0.92529 Alpha virt. eigenvalues -- 0.92683 0.93638 0.94107 0.94746 0.94945 Alpha virt. eigenvalues -- 0.95828 0.96862 0.97300 0.98483 0.98684 Alpha virt. eigenvalues -- 0.99252 0.99682 1.00727 1.01078 1.01999 Alpha virt. eigenvalues -- 1.02697 1.03234 1.04055 1.04790 1.05145 Alpha virt. eigenvalues -- 1.05737 1.06333 1.06905 1.07528 1.07879 Alpha virt. eigenvalues -- 1.09009 1.09818 1.10602 1.11026 1.11718 Alpha virt. eigenvalues -- 1.12024 1.12322 1.13391 1.14471 1.15022 Alpha virt. eigenvalues -- 1.15723 1.16154 1.16445 1.17569 1.18829 Alpha virt. eigenvalues -- 1.19238 1.19764 1.20082 1.20899 1.21815 Alpha virt. eigenvalues -- 1.22781 1.23756 1.24964 1.25510 1.26166 Alpha virt. eigenvalues -- 1.26591 1.27710 1.28681 1.29377 1.30612 Alpha virt. eigenvalues -- 1.31544 1.31888 1.32787 1.33626 1.33867 Alpha virt. eigenvalues -- 1.34630 1.34780 1.35564 1.36527 1.37209 Alpha virt. eigenvalues -- 1.37806 1.38141 1.39576 1.40475 1.40985 Alpha virt. eigenvalues -- 1.41513 1.42735 1.43091 1.43450 1.44499 Alpha virt. eigenvalues -- 1.45825 1.46864 1.47979 1.48648 1.49119 Alpha virt. eigenvalues -- 1.50256 1.50864 1.51390 1.52155 1.53489 Alpha virt. eigenvalues -- 1.53983 1.54309 1.55797 1.56665 1.57024 Alpha virt. eigenvalues -- 1.57522 1.58471 1.58892 1.59640 1.61247 Alpha virt. eigenvalues -- 1.61617 1.62274 1.62543 1.62903 1.63669 Alpha virt. eigenvalues -- 1.64560 1.64807 1.66173 1.67037 1.68041 Alpha virt. eigenvalues -- 1.68814 1.69939 1.70857 1.71469 1.71946 Alpha virt. eigenvalues -- 1.72608 1.73357 1.74079 1.75134 1.75425 Alpha virt. eigenvalues -- 1.77842 1.78191 1.78651 1.79769 1.80399 Alpha virt. eigenvalues -- 1.81816 1.83244 1.84058 1.84414 1.84735 Alpha virt. eigenvalues -- 1.85278 1.85962 1.88884 1.89512 1.89785 Alpha virt. eigenvalues -- 1.90593 1.90803 1.92126 1.92782 1.93567 Alpha virt. eigenvalues -- 1.94667 1.95716 1.96832 1.97921 1.99991 Alpha virt. eigenvalues -- 2.01307 2.01945 2.02699 2.04052 2.04883 Alpha virt. eigenvalues -- 2.06377 2.07976 2.09236 2.09727 2.10345 Alpha virt. eigenvalues -- 2.10531 2.11793 2.13085 2.14466 2.14997 Alpha virt. eigenvalues -- 2.15568 2.17214 2.18868 2.19520 2.19934 Alpha virt. eigenvalues -- 2.21441 2.22951 2.23364 2.23670 2.24466 Alpha virt. eigenvalues -- 2.26557 2.28385 2.29165 2.29714 2.30544 Alpha virt. eigenvalues -- 2.31873 2.32565 2.33543 2.34887 2.36430 Alpha virt. eigenvalues -- 2.37426 2.39864 2.40233 2.41109 2.43443 Alpha virt. eigenvalues -- 2.45810 2.46704 2.49538 2.50286 2.51289 Alpha virt. eigenvalues -- 2.53477 2.54337 2.56124 2.58547 2.60622 Alpha virt. eigenvalues -- 2.61531 2.62515 2.65520 2.67256 2.68065 Alpha virt. eigenvalues -- 2.68958 2.69372 2.73091 2.75037 2.76996 Alpha virt. eigenvalues -- 2.78155 2.79072 2.80000 2.80815 2.81259 Alpha virt. eigenvalues -- 2.83639 2.86755 2.87013 2.90771 2.92894 Alpha virt. eigenvalues -- 2.93881 2.95186 2.95726 3.00333 3.01812 Alpha virt. eigenvalues -- 3.02909 3.03504 3.06205 3.08530 3.11665 Alpha virt. eigenvalues -- 3.12478 3.13511 3.14998 3.17561 3.18609 Alpha virt. eigenvalues -- 3.20330 3.21764 3.22420 3.24358 3.25884 Alpha virt. eigenvalues -- 3.27013 3.28242 3.29849 3.31249 3.32112 Alpha virt. eigenvalues -- 3.34841 3.36335 3.38815 3.39674 3.42874 Alpha virt. eigenvalues -- 3.43268 3.43642 3.44785 3.46014 3.46656 Alpha virt. eigenvalues -- 3.46997 3.47520 3.48968 3.50922 3.51777 Alpha virt. eigenvalues -- 3.53119 3.54137 3.57727 3.58380 3.59597 Alpha virt. eigenvalues -- 3.60463 3.61240 3.62494 3.65168 3.65943 Alpha virt. eigenvalues -- 3.67289 3.68022 3.70653 3.70936 3.72504 Alpha virt. eigenvalues -- 3.73840 3.74089 3.75874 3.76256 3.76538 Alpha virt. eigenvalues -- 3.79006 3.80266 3.81780 3.82665 3.84126 Alpha virt. eigenvalues -- 3.86151 3.87488 3.89823 3.91135 3.91854 Alpha virt. eigenvalues -- 3.94573 3.95096 3.95295 3.97797 3.97971 Alpha virt. eigenvalues -- 4.00080 4.02188 4.03058 4.04110 4.04816 Alpha virt. eigenvalues -- 4.04983 4.06353 4.07270 4.08980 4.11044 Alpha virt. eigenvalues -- 4.11899 4.12429 4.13546 4.16038 4.17206 Alpha virt. eigenvalues -- 4.17931 4.19144 4.21025 4.22845 4.23302 Alpha virt. eigenvalues -- 4.24488 4.25378 4.27335 4.28471 4.30102 Alpha virt. eigenvalues -- 4.31697 4.34319 4.35785 4.36438 4.37229 Alpha virt. eigenvalues -- 4.39617 4.40539 4.42540 4.44430 4.46743 Alpha virt. eigenvalues -- 4.47715 4.50775 4.50872 4.53584 4.54204 Alpha virt. eigenvalues -- 4.55370 4.56494 4.57335 4.58389 4.59192 Alpha virt. eigenvalues -- 4.60984 4.62490 4.64407 4.65831 4.66798 Alpha virt. eigenvalues -- 4.67519 4.69293 4.69634 4.72848 4.76031 Alpha virt. eigenvalues -- 4.77526 4.79333 4.81517 4.82240 4.84335 Alpha virt. eigenvalues -- 4.85325 4.88030 4.88600 4.92381 4.93731 Alpha virt. eigenvalues -- 4.94595 4.96415 4.97377 4.99492 5.00786 Alpha virt. eigenvalues -- 5.01770 5.02972 5.04109 5.05756 5.08112 Alpha virt. eigenvalues -- 5.09502 5.10928 5.13518 5.13767 5.16441 Alpha virt. eigenvalues -- 5.17288 5.18172 5.19056 5.20168 5.21219 Alpha virt. eigenvalues -- 5.25301 5.26108 5.27229 5.28686 5.29542 Alpha virt. eigenvalues -- 5.30761 5.33048 5.34905 5.38305 5.40255 Alpha virt. eigenvalues -- 5.41634 5.44501 5.47651 5.49224 5.52733 Alpha virt. eigenvalues -- 5.54456 5.55648 5.60348 5.61999 5.62747 Alpha virt. eigenvalues -- 5.70186 5.72421 5.75671 5.80377 5.82975 Alpha virt. eigenvalues -- 5.85593 5.89591 5.90758 5.93321 5.95844 Alpha virt. eigenvalues -- 5.98697 6.00863 6.05674 6.06675 6.13571 Alpha virt. eigenvalues -- 6.15685 6.26446 6.31787 6.32904 6.38259 Alpha virt. eigenvalues -- 6.40135 6.47071 6.48580 6.49857 6.52396 Alpha virt. eigenvalues -- 6.53734 6.56052 6.57046 6.57249 6.58484 Alpha virt. eigenvalues -- 6.62218 6.62620 6.66235 6.66443 6.70288 Alpha virt. eigenvalues -- 6.73871 6.75126 6.80874 6.82452 6.85388 Alpha virt. eigenvalues -- 6.88093 6.91672 6.93406 6.94567 6.96896 Alpha virt. eigenvalues -- 6.97303 6.98919 7.02976 7.03969 7.04601 Alpha virt. eigenvalues -- 7.08146 7.08931 7.10005 7.12033 7.15364 Alpha virt. eigenvalues -- 7.26519 7.28496 7.32967 7.39663 7.42501 Alpha virt. eigenvalues -- 7.44414 7.59588 7.65440 7.68178 7.72698 Alpha virt. eigenvalues -- 7.79319 7.82707 8.16834 8.17819 8.34021 Alpha virt. eigenvalues -- 8.38434 14.83459 15.11114 15.33072 15.84684 Alpha virt. eigenvalues -- 15.97560 16.88853 17.49419 18.27233 19.28528 Beta occ. eigenvalues -- -19.32477 -19.32316 -19.31628 -19.30619 -10.35819 Beta occ. eigenvalues -- -10.35629 -10.29971 -10.29522 -10.29001 -1.23393 Beta occ. eigenvalues -- -1.21296 -1.03644 -1.00532 -0.88557 -0.84530 Beta occ. eigenvalues -- -0.78763 -0.71876 -0.66145 -0.64117 -0.61253 Beta occ. eigenvalues -- -0.57762 -0.57077 -0.55185 -0.53798 -0.51906 Beta occ. eigenvalues -- -0.50498 -0.49186 -0.48309 -0.47627 -0.45562 Beta occ. eigenvalues -- -0.45265 -0.43659 -0.40431 -0.39065 -0.38172 Beta occ. eigenvalues -- -0.35261 Beta virt. eigenvalues -- -0.00317 0.03113 0.03671 0.03852 0.03947 Beta virt. eigenvalues -- 0.05468 0.05676 0.05883 0.06158 0.06947 Beta virt. eigenvalues -- 0.07663 0.08022 0.08716 0.09544 0.10841 Beta virt. eigenvalues -- 0.11303 0.11460 0.11623 0.11952 0.12341 Beta virt. eigenvalues -- 0.12543 0.12987 0.13144 0.14253 0.14449 Beta virt. eigenvalues -- 0.14806 0.15749 0.16144 0.16583 0.17195 Beta virt. eigenvalues -- 0.18107 0.18769 0.18855 0.19020 0.19329 Beta virt. eigenvalues -- 0.20220 0.20540 0.20903 0.21746 0.22215 Beta virt. eigenvalues -- 0.23487 0.23686 0.24633 0.24909 0.25470 Beta virt. eigenvalues -- 0.25652 0.26297 0.26993 0.27430 0.27740 Beta virt. eigenvalues -- 0.28034 0.28407 0.28767 0.29049 0.29797 Beta virt. eigenvalues -- 0.30227 0.31006 0.31273 0.31885 0.32358 Beta virt. eigenvalues -- 0.32957 0.33203 0.33985 0.34476 0.35099 Beta virt. eigenvalues -- 0.35346 0.35978 0.36697 0.37383 0.37762 Beta virt. eigenvalues -- 0.37997 0.38844 0.38978 0.39332 0.39667 Beta virt. eigenvalues -- 0.40321 0.40943 0.41447 0.41781 0.42219 Beta virt. eigenvalues -- 0.42839 0.43037 0.43477 0.44489 0.44855 Beta virt. eigenvalues -- 0.45535 0.45699 0.46237 0.47050 0.47479 Beta virt. eigenvalues -- 0.47958 0.48400 0.48525 0.49216 0.49804 Beta virt. eigenvalues -- 0.50017 0.50699 0.50890 0.51565 0.51787 Beta virt. eigenvalues -- 0.52235 0.53344 0.53450 0.54052 0.54786 Beta virt. eigenvalues -- 0.55137 0.55880 0.56328 0.56787 0.57637 Beta virt. eigenvalues -- 0.58686 0.58840 0.59524 0.60469 0.60883 Beta virt. eigenvalues -- 0.61867 0.62526 0.63202 0.63832 0.64236 Beta virt. eigenvalues -- 0.64528 0.65877 0.66446 0.66708 0.67240 Beta virt. eigenvalues -- 0.68051 0.69282 0.69763 0.70656 0.72013 Beta virt. eigenvalues -- 0.72963 0.73244 0.73888 0.74181 0.74950 Beta virt. eigenvalues -- 0.75990 0.77050 0.77617 0.78092 0.79040 Beta virt. eigenvalues -- 0.80096 0.80673 0.81272 0.81875 0.82791 Beta virt. eigenvalues -- 0.83193 0.83414 0.84022 0.84885 0.85494 Beta virt. eigenvalues -- 0.86419 0.86781 0.87717 0.88524 0.89562 Beta virt. eigenvalues -- 0.89829 0.90514 0.90950 0.91470 0.92256 Beta virt. eigenvalues -- 0.92594 0.92722 0.93877 0.94173 0.94663 Beta virt. eigenvalues -- 0.95078 0.95822 0.96969 0.97359 0.98557 Beta virt. eigenvalues -- 0.98748 0.99304 0.99740 1.00812 1.01210 Beta virt. eigenvalues -- 1.02072 1.02796 1.03264 1.04029 1.04815 Beta virt. eigenvalues -- 1.05234 1.05799 1.06476 1.06940 1.07620 Beta virt. eigenvalues -- 1.07907 1.09057 1.09826 1.10601 1.11070 Beta virt. eigenvalues -- 1.11745 1.12139 1.12324 1.13422 1.14523 Beta virt. eigenvalues -- 1.15102 1.15852 1.16130 1.16561 1.17649 Beta virt. eigenvalues -- 1.18826 1.19262 1.19826 1.20072 1.20871 Beta virt. eigenvalues -- 1.21830 1.22777 1.24081 1.24990 1.25661 Beta virt. eigenvalues -- 1.26249 1.26609 1.27849 1.28701 1.29441 Beta virt. eigenvalues -- 1.30727 1.31535 1.31946 1.32766 1.33569 Beta virt. eigenvalues -- 1.33953 1.34641 1.34915 1.35635 1.36541 Beta virt. eigenvalues -- 1.37263 1.37841 1.38145 1.39632 1.40467 Beta virt. eigenvalues -- 1.41057 1.41564 1.42741 1.43186 1.43504 Beta virt. eigenvalues -- 1.44575 1.45845 1.47019 1.48110 1.48745 Beta virt. eigenvalues -- 1.49178 1.50500 1.50935 1.51408 1.52491 Beta virt. eigenvalues -- 1.53600 1.54131 1.54384 1.55860 1.56756 Beta virt. eigenvalues -- 1.57233 1.57734 1.58589 1.58974 1.59744 Beta virt. eigenvalues -- 1.61336 1.61637 1.62340 1.62705 1.63095 Beta virt. eigenvalues -- 1.63823 1.64648 1.64873 1.66320 1.67127 Beta virt. eigenvalues -- 1.68165 1.68984 1.70082 1.71132 1.71655 Beta virt. eigenvalues -- 1.72068 1.72797 1.73457 1.74171 1.75199 Beta virt. eigenvalues -- 1.75811 1.77948 1.78346 1.78839 1.79986 Beta virt. eigenvalues -- 1.80626 1.81964 1.83516 1.84226 1.84680 Beta virt. eigenvalues -- 1.84924 1.85582 1.86254 1.89198 1.89693 Beta virt. eigenvalues -- 1.89824 1.90663 1.90881 1.92257 1.92844 Beta virt. eigenvalues -- 1.93760 1.94850 1.95899 1.97148 1.98053 Beta virt. eigenvalues -- 2.00054 2.01563 2.02050 2.02882 2.04158 Beta virt. eigenvalues -- 2.04964 2.06480 2.08035 2.09446 2.09813 Beta virt. eigenvalues -- 2.10671 2.10797 2.11909 2.13222 2.14674 Beta virt. eigenvalues -- 2.15291 2.15904 2.17315 2.19178 2.19663 Beta virt. eigenvalues -- 2.20039 2.21734 2.23059 2.23561 2.23855 Beta virt. eigenvalues -- 2.24525 2.26644 2.28439 2.29332 2.29757 Beta virt. eigenvalues -- 2.30660 2.31998 2.32633 2.33674 2.35100 Beta virt. eigenvalues -- 2.36741 2.37504 2.39982 2.40326 2.41235 Beta virt. eigenvalues -- 2.43624 2.46019 2.46854 2.49634 2.50346 Beta virt. eigenvalues -- 2.51513 2.53587 2.54443 2.56177 2.58679 Beta virt. eigenvalues -- 2.60729 2.61714 2.62779 2.65643 2.67419 Beta virt. eigenvalues -- 2.68213 2.69119 2.69711 2.73248 2.75151 Beta virt. eigenvalues -- 2.77052 2.78327 2.79266 2.80315 2.81114 Beta virt. eigenvalues -- 2.81394 2.83867 2.87053 2.87101 2.90952 Beta virt. eigenvalues -- 2.92949 2.94061 2.95589 2.95921 3.00661 Beta virt. eigenvalues -- 3.01873 3.03027 3.03769 3.06563 3.08988 Beta virt. eigenvalues -- 3.12001 3.12852 3.13662 3.15502 3.17936 Beta virt. eigenvalues -- 3.18734 3.20752 3.22146 3.22793 3.24585 Beta virt. eigenvalues -- 3.26491 3.27292 3.28771 3.30335 3.31464 Beta virt. eigenvalues -- 3.32766 3.35917 3.36683 3.39264 3.40340 Beta virt. eigenvalues -- 3.42983 3.43746 3.43973 3.45679 3.46357 Beta virt. eigenvalues -- 3.46971 3.47410 3.47934 3.49226 3.51116 Beta virt. eigenvalues -- 3.52219 3.53608 3.54577 3.58487 3.58988 Beta virt. eigenvalues -- 3.59904 3.61257 3.62098 3.62884 3.65590 Beta virt. eigenvalues -- 3.66473 3.67957 3.68188 3.70893 3.71332 Beta virt. eigenvalues -- 3.73182 3.74408 3.75107 3.76240 3.76888 Beta virt. eigenvalues -- 3.77068 3.79630 3.80770 3.82074 3.82983 Beta virt. eigenvalues -- 3.84752 3.86441 3.88218 3.90614 3.91791 Beta virt. eigenvalues -- 3.92293 3.94888 3.95719 3.96011 3.98014 Beta virt. eigenvalues -- 3.98722 4.00180 4.02371 4.03140 4.04314 Beta virt. eigenvalues -- 4.05034 4.05311 4.06490 4.07782 4.09289 Beta virt. eigenvalues -- 4.11211 4.12120 4.13087 4.13702 4.16546 Beta virt. eigenvalues -- 4.17373 4.18560 4.19450 4.21621 4.23038 Beta virt. eigenvalues -- 4.23458 4.24708 4.25618 4.27586 4.28765 Beta virt. eigenvalues -- 4.30380 4.32092 4.34598 4.36030 4.36846 Beta virt. eigenvalues -- 4.37466 4.39803 4.40820 4.42653 4.44790 Beta virt. eigenvalues -- 4.46989 4.48155 4.50995 4.51041 4.53769 Beta virt. eigenvalues -- 4.54447 4.55663 4.56851 4.57681 4.58754 Beta virt. eigenvalues -- 4.59581 4.61569 4.62742 4.64692 4.65994 Beta virt. eigenvalues -- 4.67029 4.67770 4.69443 4.69810 4.73075 Beta virt. eigenvalues -- 4.76242 4.77694 4.79458 4.81754 4.82529 Beta virt. eigenvalues -- 4.84779 4.85689 4.88179 4.88740 4.92743 Beta virt. eigenvalues -- 4.93870 4.94807 4.96639 4.97633 4.99772 Beta virt. eigenvalues -- 5.01148 5.01969 5.03262 5.04320 5.06001 Beta virt. eigenvalues -- 5.08176 5.09799 5.11532 5.13747 5.14048 Beta virt. eigenvalues -- 5.16644 5.17888 5.18474 5.19192 5.20298 Beta virt. eigenvalues -- 5.21379 5.25358 5.26346 5.27418 5.28893 Beta virt. eigenvalues -- 5.29803 5.30907 5.33308 5.35021 5.38429 Beta virt. eigenvalues -- 5.40375 5.41772 5.44730 5.47909 5.49357 Beta virt. eigenvalues -- 5.52869 5.54664 5.55810 5.60517 5.62224 Beta virt. eigenvalues -- 5.62859 5.70516 5.72718 5.75867 5.80568 Beta virt. eigenvalues -- 5.83353 5.85636 5.89896 5.90803 5.93491 Beta virt. eigenvalues -- 5.96054 5.99085 6.01076 6.05873 6.06813 Beta virt. eigenvalues -- 6.13626 6.15783 6.26546 6.31896 6.33272 Beta virt. eigenvalues -- 6.38333 6.40205 6.47131 6.48631 6.49933 Beta virt. eigenvalues -- 6.52453 6.53879 6.56085 6.57076 6.57299 Beta virt. eigenvalues -- 6.58621 6.62327 6.62652 6.66323 6.66579 Beta virt. eigenvalues -- 6.70456 6.73973 6.75220 6.81042 6.82596 Beta virt. eigenvalues -- 6.85432 6.88137 6.91746 6.93453 6.94633 Beta virt. eigenvalues -- 6.97087 6.97413 6.99224 7.03018 7.04232 Beta virt. eigenvalues -- 7.04643 7.08165 7.08993 7.10148 7.12114 Beta virt. eigenvalues -- 7.15423 7.26639 7.28551 7.32992 7.39980 Beta virt. eigenvalues -- 7.42990 7.44456 7.59641 7.65545 7.68418 Beta virt. eigenvalues -- 7.72766 7.79482 7.82852 8.16846 8.17961 Beta virt. eigenvalues -- 8.34109 8.38474 14.83516 15.11382 15.33156 Beta virt. eigenvalues -- 15.84825 15.98913 16.88973 17.49433 18.27310 Beta virt. eigenvalues -- 19.28819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360025 0.345883 -0.013646 -0.027021 -0.015596 0.007345 2 C 0.345883 6.420123 0.430151 0.504934 -0.390404 -0.183480 3 H -0.013646 0.430151 0.423346 -0.003509 -0.010805 0.004627 4 H -0.027021 0.504934 -0.003509 0.469235 -0.102939 -0.071813 5 C -0.015596 -0.390404 -0.010805 -0.102939 5.779918 0.407755 6 H 0.007345 -0.183480 0.004627 -0.071813 0.407755 0.747360 7 C -0.014635 0.035101 -0.053734 0.005539 -0.104870 -0.082046 8 H 0.009228 -0.081853 -0.035705 -0.008319 -0.094329 0.011184 9 C 0.001635 0.014491 0.005408 0.016186 0.045903 -0.089752 10 H 0.000351 0.015870 0.001613 0.000936 -0.004730 0.002657 11 C 0.001769 0.014031 -0.000207 -0.000085 -0.057092 -0.011684 12 H 0.006833 -0.011942 -0.002863 -0.002904 -0.008173 0.004227 13 H 0.000202 0.003264 0.000255 0.000447 0.000018 -0.005929 14 H -0.001674 -0.000419 0.000248 0.000050 0.004915 0.001272 15 O -0.005933 0.055432 0.009354 0.039398 -0.295084 -0.098490 16 O 0.003455 -0.008319 -0.006059 -0.007005 -0.114079 -0.005701 17 H 0.000508 0.000629 -0.000471 -0.000812 0.009081 0.011714 18 O 0.001057 -0.004965 0.008364 -0.002956 0.064261 0.043397 19 O -0.000209 0.004345 -0.000843 0.001864 -0.006536 -0.034096 20 H -0.000416 -0.002449 -0.000970 0.000867 -0.015180 -0.012701 7 8 9 10 11 12 1 H -0.014635 0.009228 0.001635 0.000351 0.001769 0.006833 2 C 0.035101 -0.081853 0.014491 0.015870 0.014031 -0.011942 3 H -0.053734 -0.035705 0.005408 0.001613 -0.000207 -0.002863 4 H 0.005539 -0.008319 0.016186 0.000936 -0.000085 -0.002904 5 C -0.104870 -0.094329 0.045903 -0.004730 -0.057092 -0.008173 6 H -0.082046 0.011184 -0.089752 0.002657 -0.011684 0.004227 7 C 5.872294 0.430743 -0.344544 -0.137433 0.060458 0.027022 8 H 0.430743 0.922489 -0.384832 -0.097092 0.018442 0.011692 9 C -0.344544 -0.384832 7.314603 0.312948 -0.173940 -0.019643 10 H -0.137433 -0.097092 0.312948 0.721054 -0.102321 -0.007392 11 C 0.060458 0.018442 -0.173940 -0.102321 5.832254 0.346925 12 H 0.027022 0.011692 -0.019643 -0.007392 0.346925 0.389168 13 H -0.015780 -0.001104 0.001311 -0.005598 0.373691 -0.009014 14 H 0.003870 0.004480 -0.057416 -0.037020 0.459263 -0.002513 15 O 0.089913 0.054764 0.010905 -0.001321 -0.000250 0.002372 16 O 0.015317 -0.004018 0.002961 0.001216 0.005371 0.000058 17 H -0.003240 -0.007025 0.001464 0.000865 -0.000265 -0.000218 18 O -0.245647 -0.011479 -0.017599 -0.014996 0.012991 -0.003451 19 O -0.085575 0.005443 0.041288 -0.002857 -0.005116 -0.003751 20 H 0.040881 0.008574 -0.008142 -0.002481 0.005844 0.000095 13 14 15 16 17 18 1 H 0.000202 -0.001674 -0.005933 0.003455 0.000508 0.001057 2 C 0.003264 -0.000419 0.055432 -0.008319 0.000629 -0.004965 3 H 0.000255 0.000248 0.009354 -0.006059 -0.000471 0.008364 4 H 0.000447 0.000050 0.039398 -0.007005 -0.000812 -0.002956 5 C 0.000018 0.004915 -0.295084 -0.114079 0.009081 0.064261 6 H -0.005929 0.001272 -0.098490 -0.005701 0.011714 0.043397 7 C -0.015780 0.003870 0.089913 0.015317 -0.003240 -0.245647 8 H -0.001104 0.004480 0.054764 -0.004018 -0.007025 -0.011479 9 C 0.001311 -0.057416 0.010905 0.002961 0.001464 -0.017599 10 H -0.005598 -0.037020 -0.001321 0.001216 0.000865 -0.014996 11 C 0.373691 0.459263 -0.000250 0.005371 -0.000265 0.012991 12 H -0.009014 -0.002513 0.002372 0.000058 -0.000218 -0.003451 13 H 0.336778 0.005122 0.000148 0.000515 -0.000137 0.003548 14 H 0.005122 0.416170 -0.000511 0.000354 -0.000037 0.002174 15 O 0.000148 -0.000511 8.820070 -0.134385 0.019727 -0.011226 16 O 0.000515 0.000354 -0.134385 8.476788 0.190485 -0.022535 17 H -0.000137 -0.000037 0.019727 0.190485 0.536152 0.005935 18 O 0.003548 0.002174 -0.011226 -0.022535 0.005935 8.814315 19 O 0.004605 0.000940 0.009479 -0.008080 0.005161 -0.167510 20 H 0.000309 0.000869 0.007469 -0.018203 -0.003757 0.023034 19 20 1 H -0.000209 -0.000416 2 C 0.004345 -0.002449 3 H -0.000843 -0.000970 4 H 0.001864 0.000867 5 C -0.006536 -0.015180 6 H -0.034096 -0.012701 7 C -0.085575 0.040881 8 H 0.005443 0.008574 9 C 0.041288 -0.008142 10 H -0.002857 -0.002481 11 C -0.005116 0.005844 12 H -0.003751 0.000095 13 H 0.004605 0.000309 14 H 0.000940 0.000869 15 O 0.009479 0.007469 16 O -0.008080 -0.018203 17 H 0.005161 -0.003757 18 O -0.167510 0.023034 19 O 8.477465 0.187736 20 H 0.187736 0.506512 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004887 -0.003255 0.000205 0.000176 0.001069 -0.000228 2 C -0.003255 0.025533 0.000110 -0.000470 -0.011250 0.000421 3 H 0.000205 0.000110 -0.000212 -0.001293 0.001075 -0.000065 4 H 0.000176 -0.000470 -0.001293 0.002000 -0.003591 0.000830 5 C 0.001069 -0.011250 0.001075 -0.003591 0.023299 0.013380 6 H -0.000228 0.000421 -0.000065 0.000830 0.013380 -0.002928 7 C 0.003411 0.012210 0.000070 -0.002039 -0.017985 -0.011813 8 H -0.000063 0.003279 -0.001022 0.000364 -0.001680 -0.003684 9 C -0.006184 -0.014448 -0.000753 0.004747 -0.019373 0.005781 10 H -0.000330 -0.002839 0.000140 0.000053 0.001815 0.001235 11 C 0.001670 0.003924 -0.000175 -0.000373 -0.005386 -0.004743 12 H -0.000054 0.000538 0.000100 -0.000025 -0.002361 -0.001514 13 H -0.000002 0.000038 -0.000021 0.000087 0.001048 0.000620 14 H 0.000146 0.000575 -0.000019 -0.000046 -0.000385 -0.000493 15 O -0.000285 -0.000110 -0.000236 0.000985 -0.000185 0.000965 16 O 0.000070 0.000224 0.000043 -0.000141 -0.001934 -0.001027 17 H -0.000007 -0.000061 -0.000017 0.000016 -0.000104 0.000340 18 O 0.000117 -0.000940 0.000217 -0.000033 0.014130 0.002458 19 O -0.000087 0.000067 -0.000024 0.000021 -0.005953 -0.001439 20 H 0.000016 0.000178 0.000032 -0.000060 -0.001167 -0.000398 7 8 9 10 11 12 1 H 0.003411 -0.000063 -0.006184 -0.000330 0.001670 -0.000054 2 C 0.012210 0.003279 -0.014448 -0.002839 0.003924 0.000538 3 H 0.000070 -0.001022 -0.000753 0.000140 -0.000175 0.000100 4 H -0.002039 0.000364 0.004747 0.000053 -0.000373 -0.000025 5 C -0.017985 -0.001680 -0.019373 0.001815 -0.005386 -0.002361 6 H -0.011813 -0.003684 0.005781 0.001235 -0.004743 -0.001514 7 C 0.041046 0.036400 -0.100555 -0.018236 0.033204 0.009128 8 H 0.036400 0.001594 -0.011624 -0.001236 -0.000070 0.000069 9 C -0.100555 -0.011624 1.374517 -0.026804 -0.098447 -0.029736 10 H -0.018236 -0.001236 -0.026804 -0.079156 -0.000404 -0.001495 11 C 0.033204 -0.000070 -0.098447 -0.000404 -0.015537 0.019104 12 H 0.009128 0.000069 -0.029736 -0.001495 0.019104 0.008374 13 H -0.004613 -0.000426 0.008768 0.002254 0.011939 -0.002884 14 H 0.006631 0.000309 -0.008359 -0.003646 0.007048 0.006389 15 O -0.006198 -0.001761 0.002965 0.000471 0.000132 -0.000025 16 O 0.004333 0.000611 -0.000898 -0.000198 0.000143 0.000000 17 H -0.000414 0.000144 0.000134 0.000037 0.000070 0.000008 18 O -0.041337 -0.013326 -0.016537 0.007452 -0.002089 -0.000181 19 O 0.010785 0.002176 0.004968 -0.001696 0.001850 0.000092 20 H 0.003003 0.000462 -0.000218 -0.000373 -0.000222 -0.000074 13 14 15 16 17 18 1 H -0.000002 0.000146 -0.000285 0.000070 -0.000007 0.000117 2 C 0.000038 0.000575 -0.000110 0.000224 -0.000061 -0.000940 3 H -0.000021 -0.000019 -0.000236 0.000043 -0.000017 0.000217 4 H 0.000087 -0.000046 0.000985 -0.000141 0.000016 -0.000033 5 C 0.001048 -0.000385 -0.000185 -0.001934 -0.000104 0.014130 6 H 0.000620 -0.000493 0.000965 -0.001027 0.000340 0.002458 7 C -0.004613 0.006631 -0.006198 0.004333 -0.000414 -0.041337 8 H -0.000426 0.000309 -0.001761 0.000611 0.000144 -0.013326 9 C 0.008768 -0.008359 0.002965 -0.000898 0.000134 -0.016537 10 H 0.002254 -0.003646 0.000471 -0.000198 0.000037 0.007452 11 C 0.011939 0.007048 0.000132 0.000143 0.000070 -0.002089 12 H -0.002884 0.006389 -0.000025 0.000000 0.000008 -0.000181 13 H 0.048475 -0.007229 0.000113 -0.000048 0.000016 0.001283 14 H -0.007229 0.012914 -0.000064 0.000025 -0.000002 -0.001286 15 O 0.000113 -0.000064 0.003257 -0.000588 0.000294 0.001743 16 O -0.000048 0.000025 -0.000588 0.000451 0.000204 -0.000249 17 H 0.000016 -0.000002 0.000294 0.000204 -0.000386 -0.000272 18 O 0.001283 -0.001286 0.001743 -0.000249 -0.000272 0.122754 19 O -0.001810 0.000677 -0.000577 0.000201 0.000042 -0.005480 20 H -0.000216 0.000116 -0.000523 0.000190 -0.000192 -0.000204 19 20 1 H -0.000087 0.000016 2 C 0.000067 0.000178 3 H -0.000024 0.000032 4 H 0.000021 -0.000060 5 C -0.005953 -0.001167 6 H -0.001439 -0.000398 7 C 0.010785 0.003003 8 H 0.002176 0.000462 9 C 0.004968 -0.000218 10 H -0.001696 -0.000373 11 C 0.001850 -0.000222 12 H 0.000092 -0.000074 13 H -0.001810 -0.000216 14 H 0.000677 0.000116 15 O -0.000577 -0.000523 16 O 0.000201 0.000190 17 H 0.000042 -0.000192 18 O -0.005480 -0.000204 19 O -0.002238 0.000556 20 H 0.000556 0.000040 Mulliken charges and spin densities: 1 2 1 H 0.340838 -0.008503 2 C -1.160423 0.013724 3 H 0.245447 -0.001844 4 H 0.187907 0.001209 5 C 0.907967 -0.015540 6 H 0.354155 -0.002302 7 C 0.506365 -0.042970 8 H 0.248718 0.010516 9 C -0.673234 1.067946 10 H 0.355729 -0.122956 11 C -0.780079 -0.048361 12 H 0.283472 0.005453 13 H 0.307351 0.057392 14 H 0.199864 0.013303 15 O -0.571830 0.000374 16 O -0.368136 0.001411 17 H 0.234241 -0.000149 18 O -0.476709 0.068219 19 O -0.423753 0.002132 20 H 0.282111 0.000947 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.386232 0.004587 5 C 1.262122 -0.017841 7 C 0.755083 -0.032454 9 C -0.317505 0.944990 11 C 0.010608 0.027786 15 O -0.571830 0.000374 16 O -0.133895 0.001261 18 O -0.476709 0.068219 19 O -0.141642 0.003078 Electronic spatial extent (au): = 1279.2694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0551 Y= 1.6044 Z= 0.0467 Tot= 1.9208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1497 YY= -56.5806 ZZ= -52.8974 XY= 4.5146 XZ= -1.5954 YZ= 0.5181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9405 YY= -1.3714 ZZ= 2.3118 XY= 4.5146 XZ= -1.5954 YZ= 0.5181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5163 YYY= -2.4864 ZZZ= 0.4232 XYY= -16.0607 XXY= -13.7284 XXZ= 6.8687 XZZ= -5.4112 YZZ= -3.4072 YYZ= -4.2727 XYZ= 1.3419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.6572 YYYY= -601.6486 ZZZZ= -186.9786 XXXY= 21.7808 XXXZ= -14.7445 YYYX= 12.6833 YYYZ= 3.9271 ZZZX= 6.0335 ZZZY= 5.8448 XXYY= -228.1333 XXZZ= -170.8499 YYZZ= -127.9210 XXYZ= -9.6058 YYXZ= -0.1740 ZZXY= 0.1045 N-N= 5.115639187818D+02 E-N=-2.190138686410D+03 KE= 4.946541062131D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00083 3.73006 1.33098 1.24421 2 C(13) 0.00361 4.06094 1.44904 1.35458 3 H(1) -0.00002 -0.10552 -0.03765 -0.03520 4 H(1) 0.00056 2.50846 0.89508 0.83673 5 C(13) 0.00344 3.86229 1.37816 1.28832 6 H(1) 0.00014 0.61369 0.21898 0.20471 7 C(13) -0.01477 -16.60879 -5.92643 -5.54010 8 H(1) 0.00314 14.04355 5.01109 4.68442 9 C(13) 0.04001 44.97615 16.04861 15.00243 10 H(1) -0.01265 -56.55068 -20.17869 -18.86328 11 C(13) -0.02577 -28.96682 -10.33608 -9.66229 12 H(1) 0.00861 38.49942 13.73755 12.84202 13 H(1) 0.02997 133.94166 47.79371 44.67813 14 H(1) 0.00529 23.63965 8.43521 7.88534 15 O(17) 0.00055 -0.33308 -0.11885 -0.11110 16 O(17) 0.00023 -0.14045 -0.05011 -0.04685 17 H(1) 0.00000 0.01433 0.00511 0.00478 18 O(17) 0.05439 -32.96933 -11.76428 -10.99739 19 O(17) 0.00235 -1.42166 -0.50728 -0.47422 20 H(1) 0.00000 -0.00323 -0.00115 -0.00108 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000934 0.006243 -0.005309 2 Atom 0.009316 -0.002295 -0.007021 3 Atom 0.002277 0.000913 -0.003190 4 Atom 0.000931 0.000279 -0.001210 5 Atom 0.008438 -0.008438 0.000000 6 Atom 0.003222 -0.004403 0.001181 7 Atom 0.018999 -0.012730 -0.006269 8 Atom 0.010871 -0.006238 -0.004633 9 Atom -0.549157 1.087936 -0.538780 10 Atom -0.025385 0.001320 0.024065 11 Atom -0.013715 0.009812 0.003903 12 Atom -0.007937 -0.007878 0.015815 13 Atom -0.006734 0.000373 0.006362 14 Atom 0.008503 -0.008011 -0.000492 15 Atom 0.001976 -0.003065 0.001089 16 Atom 0.002282 -0.000459 -0.001823 17 Atom 0.003591 -0.001577 -0.002014 18 Atom 0.107385 0.044485 -0.151870 19 Atom 0.001705 0.025777 -0.027482 20 Atom 0.000608 -0.000820 0.000211 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007396 0.003387 -0.006441 2 Atom -0.007377 0.002011 -0.002003 3 Atom -0.005228 -0.001041 0.000856 4 Atom -0.002794 0.001670 -0.001631 5 Atom -0.003492 0.009988 -0.002343 6 Atom -0.001156 0.006772 -0.000596 7 Atom -0.005318 -0.000773 -0.002161 8 Atom 0.000126 -0.013929 0.000851 9 Atom 0.016967 0.004386 0.124746 10 Atom -0.008375 0.066470 -0.007811 11 Atom -0.001622 -0.009968 0.008932 12 Atom 0.001225 -0.001306 -0.004741 13 Atom -0.003095 -0.007920 0.008997 14 Atom 0.001516 -0.012113 -0.002183 15 Atom -0.004574 0.009226 -0.005534 16 Atom 0.000482 0.000710 -0.000568 17 Atom 0.000893 0.000702 -0.000105 18 Atom 0.248136 -0.077244 -0.046513 19 Atom 0.017969 0.022873 0.006494 20 Atom 0.003522 0.003210 0.002712 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -4.368 -1.559 -1.457 -0.0227 0.3978 0.9172 1 H(1) Bbb -0.0055 -2.917 -1.041 -0.973 0.8731 0.4548 -0.1756 Bcc 0.0137 7.285 2.600 2.430 -0.4870 0.7968 -0.3577 Baa -0.0078 -1.048 -0.374 -0.350 0.0826 0.4360 0.8962 2 C(13) Bbb -0.0054 -0.731 -0.261 -0.244 0.4505 0.7858 -0.4238 Bcc 0.0133 1.779 0.635 0.593 0.8890 -0.4387 0.1315 Baa -0.0037 -1.965 -0.701 -0.656 0.6666 0.7333 0.1338 3 H(1) Bbb -0.0034 -1.794 -0.640 -0.598 0.0082 -0.1867 0.9824 Bcc 0.0070 3.759 1.341 1.254 0.7454 -0.6538 -0.1305 Baa -0.0023 -1.225 -0.437 -0.409 0.3148 0.7277 0.6094 4 H(1) Bbb -0.0021 -1.117 -0.399 -0.373 -0.6567 -0.2966 0.6934 Bcc 0.0044 2.342 0.836 0.781 0.6853 -0.6185 0.3845 Baa -0.0092 -1.230 -0.439 -0.410 0.1376 0.9852 0.1018 5 C(13) Bbb -0.0066 -0.889 -0.317 -0.296 -0.5540 -0.0087 0.8324 Bcc 0.0158 2.119 0.756 0.707 0.8210 -0.1710 0.5447 Baa -0.0049 -2.610 -0.931 -0.871 0.5496 0.6276 -0.5514 6 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 -0.3554 0.7730 0.5255 Bcc 0.0092 4.891 1.745 1.632 0.7560 -0.0928 0.6479 Baa -0.0142 -1.911 -0.682 -0.637 0.1582 0.9490 0.2728 7 C(13) Bbb -0.0056 -0.756 -0.270 -0.252 -0.0285 -0.2717 0.9620 Bcc 0.0199 2.667 0.952 0.890 0.9870 -0.1599 -0.0159 Baa -0.0129 -6.892 -2.459 -2.299 0.5022 -0.1186 0.8566 8 H(1) Bbb -0.0061 -3.280 -1.170 -1.094 0.0711 0.9929 0.0958 Bcc 0.0191 10.172 3.630 3.393 0.8618 -0.0128 -0.5070 Baa -0.5519 -74.065 -26.428 -24.706 0.7639 0.0411 -0.6440 9 C(13) Bbb -0.5457 -73.226 -26.129 -24.426 0.6452 -0.0648 0.7613 Bcc 1.0976 147.291 52.557 49.131 0.0105 0.9971 0.0760 Baa -0.0717 -38.235 -13.643 -12.754 0.8222 0.0335 -0.5682 10 H(1) Bbb -0.0004 -0.198 -0.071 -0.066 0.0617 0.9871 0.1476 Bcc 0.0720 38.433 13.714 12.820 0.5658 -0.1564 0.8096 Baa -0.0184 -2.469 -0.881 -0.824 0.8962 -0.0862 0.4351 11 C(13) Bbb 0.0004 0.052 0.018 0.017 0.3752 0.6707 -0.6398 Bcc 0.0180 2.417 0.863 0.806 -0.2367 0.7367 0.6335 Baa -0.0094 -5.035 -1.797 -1.680 -0.5600 0.8191 0.1248 12 H(1) Bbb -0.0074 -3.940 -1.406 -1.314 0.8263 0.5410 0.1571 Bcc 0.0168 8.975 3.202 2.994 -0.0611 -0.1911 0.9797 Baa -0.0106 -5.667 -2.022 -1.890 0.8623 -0.1524 0.4829 13 H(1) Bbb -0.0053 -2.803 -1.000 -0.935 0.3708 0.8394 -0.3973 Bcc 0.0159 8.470 3.022 2.825 -0.3448 0.5217 0.7804 Baa -0.0096 -5.104 -1.821 -1.702 0.4224 0.5736 0.7018 14 H(1) Bbb -0.0076 -4.059 -1.448 -1.354 -0.3967 0.8132 -0.4258 Bcc 0.0172 9.163 3.270 3.056 0.8150 0.0986 -0.5710 Baa -0.0080 0.581 0.207 0.194 -0.5439 0.3496 0.7629 15 O(17) Bbb -0.0058 0.417 0.149 0.139 0.5236 0.8518 -0.0171 Bcc 0.0138 -0.998 -0.356 -0.333 0.6558 -0.3901 0.6463 Baa -0.0022 0.158 0.056 0.053 -0.1839 0.3535 0.9172 16 O(17) Bbb -0.0003 0.019 0.007 0.006 -0.0717 0.9258 -0.3711 Bcc 0.0025 -0.177 -0.063 -0.059 0.9803 0.1340 0.1450 Baa -0.0022 -1.171 -0.418 -0.391 -0.1710 0.4000 0.9004 17 H(1) Bbb -0.0016 -0.867 -0.309 -0.289 -0.0982 0.9024 -0.4195 Bcc 0.0038 2.038 0.727 0.680 0.9804 0.1601 0.1150 Baa -0.1872 13.549 4.834 4.519 0.5924 -0.5091 0.6244 18 O(17) Bbb -0.1548 11.199 3.996 3.735 -0.3136 0.5682 0.7608 Bcc 0.3420 -24.747 -8.830 -8.255 0.7421 0.6466 -0.1770 Baa -0.0402 2.906 1.037 0.969 -0.4951 0.0495 0.8674 19 O(17) Bbb 0.0003 -0.025 -0.009 -0.008 0.6848 -0.5923 0.4246 Bcc 0.0398 -2.881 -1.028 -0.961 0.5348 0.8042 0.2593 Baa -0.0037 -1.975 -0.705 -0.659 -0.6110 0.7903 -0.0466 20 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 -0.4704 -0.3151 0.8243 Bcc 0.0064 3.393 1.211 1.132 0.6367 0.5255 0.5643 --------------------------------------------------------------------------------- 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 -0.003105913 -0.001499613 0.000587725 2 6 0.000452478 -0.001454084 0.000001416 3 1 0.000826146 -0.001793006 -0.003281539 4 1 0.002422213 -0.002339736 0.002366505 5 6 -0.005076902 0.000099670 0.001730314 6 1 0.000209406 0.000327107 0.002803742 7 6 -0.002581345 -0.006025620 -0.000747356 8 1 0.001065067 -0.000097270 -0.003256998 9 6 -0.000386056 -0.001470657 -0.001141522 10 1 -0.002320979 0.000785224 -0.003268682 11 6 -0.000635741 0.000209612 0.000295769 12 1 0.000961749 -0.001780663 0.003060894 13 1 -0.000595621 0.003725809 0.001971148 14 1 -0.004082393 -0.001411179 0.000039289 15 8 0.003634916 -0.013595672 -0.006581984 16 8 0.003986391 0.009838028 0.014795071 17 1 0.001268886 0.005998155 -0.009692391 18 8 0.006185962 0.002284513 -0.014927152 19 8 -0.012307868 0.009436921 0.010059145 20 1 0.010079603 -0.001237540 0.005186605 ------------------------------------------------------------------- Cartesian Forces: Max 0.014927152 RMS 0.005247008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017419566 RMS 0.004085462 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 0.00393 0.00517 0.00573 0.00826 Eigenvalues --- 0.00840 0.00848 0.00963 0.01165 0.03941 Eigenvalues --- 0.04124 0.04947 0.05133 0.05629 0.05675 Eigenvalues --- 0.07029 0.07295 0.07534 0.08615 0.15470 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16249 0.19069 Eigenvalues --- 0.19461 0.20600 0.22111 0.25000 0.25000 Eigenvalues --- 0.28351 0.29591 0.32970 0.33039 0.33352 Eigenvalues --- 0.33841 0.33983 0.34108 0.34142 0.34209 Eigenvalues --- 0.34331 0.34360 0.35033 0.36288 0.37112 Eigenvalues --- 0.37649 0.39609 0.51110 0.52041 RFO step: Lambda=-4.59966458D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06358503 RMS(Int)= 0.00244834 Iteration 2 RMS(Cart)= 0.00255022 RMS(Int)= 0.00002847 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00002743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06776 -0.00344 0.00000 -0.00988 -0.00988 2.05788 R2 2.07091 -0.00376 0.00000 -0.01088 -0.01088 2.06003 R3 2.06727 -0.00409 0.00000 -0.01175 -0.01175 2.05552 R4 2.88786 -0.00696 0.00000 -0.02315 -0.02315 2.86471 R5 2.06979 -0.00270 0.00000 -0.00780 -0.00780 2.06199 R6 2.91378 -0.00667 0.00000 -0.02314 -0.02314 2.89064 R7 2.72088 -0.00924 0.00000 -0.02305 -0.02305 2.69783 R8 2.07598 -0.00332 0.00000 -0.00967 -0.00967 2.06631 R9 2.82405 -0.00708 0.00000 -0.02118 -0.02118 2.80287 R10 2.76934 -0.01115 0.00000 -0.03033 -0.03033 2.73901 R11 2.05621 -0.00408 0.00000 -0.01149 -0.01149 2.04471 R12 2.82283 -0.00678 0.00000 -0.02025 -0.02025 2.80258 R13 2.07360 -0.00355 0.00000 -0.01031 -0.01031 2.06329 R14 2.08438 -0.00421 0.00000 -0.01245 -0.01245 2.07193 R15 2.07148 -0.00430 0.00000 -0.01245 -0.01245 2.05903 R16 2.75678 -0.01741 0.00000 -0.04635 -0.04635 2.71043 R17 1.84560 -0.01144 0.00000 -0.02178 -0.02178 1.82381 R18 2.74879 -0.01742 0.00000 -0.04571 -0.04571 2.70308 R19 1.85462 -0.01138 0.00000 -0.02206 -0.02206 1.83255 A1 1.88832 0.00066 0.00000 0.00286 0.00284 1.89116 A2 1.90072 0.00051 0.00000 0.00311 0.00311 1.90383 A3 1.92405 -0.00076 0.00000 -0.00518 -0.00519 1.91886 A4 1.89367 0.00065 0.00000 0.00504 0.00504 1.89871 A5 1.93441 -0.00078 0.00000 -0.00474 -0.00475 1.92966 A6 1.92184 -0.00022 0.00000 -0.00074 -0.00074 1.92110 A7 1.92085 0.00070 0.00000 -0.00053 -0.00063 1.92022 A8 1.95598 -0.00277 0.00000 -0.01684 -0.01687 1.93911 A9 1.81566 0.00100 0.00000 0.00539 0.00542 1.82109 A10 1.93805 0.00047 0.00000 -0.00120 -0.00130 1.93675 A11 1.88228 -0.00028 0.00000 0.00778 0.00776 1.89004 A12 1.94615 0.00099 0.00000 0.00667 0.00669 1.95284 A13 1.88002 0.00077 0.00000 0.00534 0.00528 1.88530 A14 2.02088 -0.00329 0.00000 -0.02049 -0.02051 2.00037 A15 1.94135 0.00163 0.00000 0.00556 0.00545 1.94680 A16 1.91622 0.00082 0.00000 0.00282 0.00282 1.91904 A17 1.73567 0.00000 0.00000 0.01279 0.01274 1.74841 A18 1.94677 0.00060 0.00000 -0.00062 -0.00066 1.94611 A19 2.01704 0.00141 0.00000 0.00801 0.00796 2.02500 A20 2.17487 -0.00309 0.00000 -0.01245 -0.01250 2.16236 A21 2.05404 0.00166 0.00000 0.00962 0.00957 2.06361 A22 1.97260 -0.00112 0.00000 -0.00726 -0.00728 1.96533 A23 1.93356 -0.00063 0.00000 -0.00399 -0.00401 1.92956 A24 1.93750 -0.00011 0.00000 -0.00008 -0.00008 1.93742 A25 1.85469 0.00073 0.00000 0.00332 0.00330 1.85799 A26 1.88450 0.00072 0.00000 0.00458 0.00457 1.88908 A27 1.87644 0.00056 0.00000 0.00429 0.00429 1.88073 A28 1.91617 -0.00169 0.00000 -0.00662 -0.00662 1.90955 A29 1.74725 -0.00052 0.00000 -0.00318 -0.00318 1.74407 A30 1.90582 -0.00327 0.00000 -0.01284 -0.01284 1.89299 A31 1.74538 -0.00095 0.00000 -0.00580 -0.00580 1.73958 D1 -1.10825 0.00038 0.00000 0.00525 0.00524 -1.10301 D2 1.05750 -0.00048 0.00000 -0.00875 -0.00873 1.04878 D3 -3.12079 -0.00014 0.00000 -0.00632 -0.00632 -3.12711 D4 3.08475 0.00055 0.00000 0.00809 0.00807 3.09282 D5 -1.03268 -0.00031 0.00000 -0.00591 -0.00590 -1.03857 D6 1.07221 0.00004 0.00000 -0.00348 -0.00349 1.06873 D7 0.98932 0.00038 0.00000 0.00533 0.00532 0.99464 D8 -3.12811 -0.00047 0.00000 -0.00866 -0.00864 -3.13675 D9 -1.02322 -0.00013 0.00000 -0.00623 -0.00624 -1.02945 D10 1.04250 -0.00009 0.00000 0.02423 0.02419 1.06669 D11 -1.10962 0.00052 0.00000 0.03065 0.03063 -1.07899 D12 2.92739 0.00105 0.00000 0.04448 0.04446 2.97186 D13 -3.08456 -0.00086 0.00000 0.01035 0.01035 -3.07421 D14 1.04651 -0.00025 0.00000 0.01677 0.01678 1.06330 D15 -1.19966 0.00029 0.00000 0.03060 0.03062 -1.16904 D16 -0.98493 -0.00022 0.00000 0.02392 0.02391 -0.96102 D17 -3.13705 0.00039 0.00000 0.03033 0.03035 -3.10670 D18 0.89996 0.00093 0.00000 0.04417 0.04419 0.94415 D19 2.82674 0.00029 0.00000 -0.04463 -0.04462 2.78212 D20 0.78715 -0.00087 0.00000 -0.05010 -0.05009 0.73706 D21 -1.34495 -0.00190 0.00000 -0.05798 -0.05800 -1.40295 D22 2.67401 -0.00013 0.00000 0.01006 0.01004 2.68405 D23 -0.76521 0.00018 0.00000 0.03221 0.03218 -0.73303 D24 0.54100 0.00059 0.00000 0.01566 0.01565 0.55665 D25 -2.89822 0.00090 0.00000 0.03781 0.03779 -2.86043 D26 -1.36566 -0.00017 0.00000 -0.00083 -0.00079 -1.36645 D27 1.47830 0.00014 0.00000 0.02132 0.02135 1.49965 D28 1.12565 -0.00132 0.00000 -0.01098 -0.01104 1.11462 D29 3.10317 0.00012 0.00000 0.00331 0.00333 3.10651 D30 -1.15950 0.00128 0.00000 0.01293 0.01297 -1.14653 D31 0.76637 -0.00026 0.00000 -0.01445 -0.01444 0.75193 D32 -1.31285 0.00000 0.00000 -0.01102 -0.01104 -1.32389 D33 2.88680 -0.00021 0.00000 -0.01373 -0.01373 2.87307 D34 -2.67860 0.00000 0.00000 0.00778 0.00779 -2.67081 D35 1.52536 0.00026 0.00000 0.01120 0.01120 1.53656 D36 -0.55817 0.00005 0.00000 0.00850 0.00850 -0.54967 D37 1.79917 -0.00142 0.00000 -0.14585 -0.14585 1.65332 D38 -1.56920 0.00109 0.00000 0.10561 0.10561 -1.46359 Item Value Threshold Converged? Maximum Force 0.017420 0.000450 NO RMS Force 0.004085 0.000300 NO Maximum Displacement 0.184321 0.001800 NO RMS Displacement 0.064126 0.001200 NO Predicted change in Energy=-2.448711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.797058 2.513265 -0.274709 2 6 0 -0.247316 2.282615 -0.069845 3 1 0 -0.482654 2.623152 0.938628 4 1 0 -0.875471 2.820213 -0.776649 5 6 0 -0.481623 0.790225 -0.196093 6 1 0 -0.291121 0.467548 -1.220891 7 6 0 0.386236 0.010820 0.793462 8 1 0 0.108391 0.321171 1.804453 9 6 0 1.847106 0.175601 0.596932 10 1 0 2.463404 0.031607 1.474543 11 6 0 2.507515 0.181359 -0.730962 12 1 0 1.959014 0.768902 -1.469924 13 1 0 2.574963 -0.836937 -1.131788 14 1 0 3.519576 0.579112 -0.662126 15 8 0 -1.873993 0.626832 0.073598 16 8 0 -2.321171 -0.623171 -0.469298 17 1 0 -2.236578 -1.183629 0.311848 18 8 0 0.011287 -1.388388 0.842969 19 8 0 0.263518 -1.970528 -0.439044 20 1 0 -0.554742 -1.720334 -0.895400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088983 0.000000 3 H 1.766897 1.090123 0.000000 4 H 1.772996 1.087732 1.770682 0.000000 5 C 2.147107 1.515938 2.155740 2.147792 0.000000 6 H 2.502868 2.149720 3.057260 2.464517 1.091156 7 C 2.751726 2.511522 2.756868 3.456854 1.529663 8 H 3.098782 2.736199 2.529447 3.724954 2.137829 9 C 2.706849 3.044783 3.396328 4.036474 2.535672 10 H 3.463411 3.847100 3.960122 4.898191 3.469828 11 C 2.927732 3.527244 4.206067 4.290715 3.097055 12 H 2.412774 3.019841 3.898859 3.566904 2.753144 13 H 3.888365 4.338731 5.060421 5.040472 3.586906 14 H 3.362015 4.176386 4.770572 4.934784 4.033776 15 O 3.288535 2.325570 2.582518 2.555560 1.427630 16 O 4.427013 3.592218 3.987608 3.747186 2.335865 17 H 4.818093 4.014686 4.238005 4.366714 2.689605 18 O 4.133949 3.791619 4.042967 4.595849 2.463527 19 O 4.518414 4.299591 4.853519 4.935835 2.869846 20 H 4.487313 4.098738 4.715371 4.553409 2.607160 6 7 8 9 10 6 H 0.000000 7 C 2.173713 0.000000 8 H 3.055118 1.093444 0.000000 9 C 2.821654 1.483213 2.121893 0.000000 10 H 3.878507 2.186077 2.395574 1.082016 0.000000 11 C 2.855573 2.617781 3.493376 1.483063 2.211024 12 H 2.283842 2.858537 3.787719 2.153236 3.076995 13 H 3.150247 3.035754 4.005834 2.131544 2.749505 14 H 3.853061 3.501358 4.217432 2.131948 2.445529 15 O 2.050990 2.450777 2.649365 3.784715 4.596733 16 O 2.423977 3.053941 3.458973 4.376005 5.205709 17 H 2.976656 2.921953 3.160882 4.313381 4.991842 18 O 2.792037 1.449420 1.963791 2.424217 2.903128 19 O 2.619757 2.336636 3.210799 2.861271 3.536928 20 H 2.227615 2.595108 3.449159 3.404483 4.218428 11 12 13 14 15 11 C 0.000000 12 H 1.091845 0.000000 13 H 1.096420 1.752840 0.000000 14 H 1.089593 1.767460 1.765806 0.000000 15 O 4.476983 4.134560 4.836195 5.443726 0.000000 16 O 4.902239 4.610759 4.945373 5.966321 1.434298 17 H 5.045500 4.958838 5.035395 6.098294 1.861719 18 O 3.342532 3.714433 3.282712 4.294701 2.864843 19 O 3.122716 3.382587 2.666027 4.141539 3.402651 20 H 3.608447 3.584039 3.260570 4.684222 2.861567 16 17 18 19 20 16 O 0.000000 17 H 0.965121 0.000000 18 O 2.783516 2.318817 0.000000 19 O 2.914944 2.726450 1.430407 0.000000 20 H 2.122640 2.138708 1.858092 0.969746 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 0.806949 2.513111 -0.241594 2 6 0 -0.236941 2.281748 -0.035073 3 1 0 -0.465747 2.604911 0.980594 4 1 0 -0.867427 2.833597 -0.728695 5 6 0 -0.476228 0.792500 -0.186571 6 1 0 -0.292295 0.487610 -1.217993 7 6 0 0.394818 -0.006822 0.784116 8 1 0 0.123433 0.286234 1.802000 9 6 0 1.855053 0.157380 0.582444 10 1 0 2.475753 -0.003941 1.453917 11 6 0 2.508160 0.184967 -0.748784 12 1 0 1.957292 0.787106 -1.474110 13 1 0 2.570474 -0.826208 -1.168045 14 1 0 3.521723 0.578619 -0.678496 15 8 0 -1.867557 0.628193 0.087895 16 8 0 -2.321306 -0.610690 -0.474681 17 1 0 -2.234028 -1.185213 0.295881 18 8 0 0.016127 -1.405644 0.810784 19 8 0 0.259626 -1.965543 -0.482772 20 1 0 -0.560410 -1.704985 -0.930051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9935176 1.4391593 1.0011134 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 517.0746969756 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 = 517.0617850751 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007932 -0.002378 0.002831 Ang= -1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 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) = -497.836804546 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 -0.000469843 0.000778575 0.000292255 2 6 0.001600800 0.000896231 -0.000822207 3 1 0.000008393 0.000021730 -0.000047971 4 1 0.000057415 0.000193499 0.000130966 5 6 -0.003609495 0.004046195 0.001690625 6 1 -0.000443671 0.000085640 -0.000090495 7 6 -0.001102002 -0.002698927 0.001828715 8 1 -0.000238451 0.000845087 -0.000293105 9 6 0.001935761 -0.000219692 0.000747939 10 1 0.000108399 0.000046609 -0.000131103 11 6 0.000578199 0.000459017 -0.000110964 12 1 0.000524057 -0.000208661 -0.000116584 13 1 0.000125832 0.000090758 -0.000095364 14 1 -0.000003846 -0.000027998 -0.000346657 15 8 0.001029565 -0.004780738 -0.003995912 16 8 0.003931518 0.003380317 0.004387287 17 1 -0.001906699 -0.001897633 0.000102773 18 8 0.000855019 0.000501733 -0.003711900 19 8 -0.004453056 0.001974812 0.003347798 20 1 0.001472105 -0.003486553 -0.002766097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780738 RMS 0.001917241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008128007 RMS 0.001802537 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= -1.65D-03 DEPred=-2.45D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6360D-01 Trust test= 6.75D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00393 0.00541 0.00676 0.00824 Eigenvalues --- 0.00843 0.00848 0.00946 0.01387 0.04119 Eigenvalues --- 0.04286 0.04989 0.05202 0.05669 0.05713 Eigenvalues --- 0.07082 0.07319 0.07357 0.08468 0.15004 Eigenvalues --- 0.15529 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.16208 0.18799 Eigenvalues --- 0.19672 0.20887 0.22336 0.23687 0.25068 Eigenvalues --- 0.28522 0.30034 0.31911 0.33100 0.33437 Eigenvalues --- 0.33862 0.34009 0.34125 0.34186 0.34247 Eigenvalues --- 0.34333 0.34611 0.34750 0.35118 0.36965 Eigenvalues --- 0.38381 0.39647 0.50504 0.52211 RFO step: Lambda=-2.25215506D-03 EMin= 2.34162178D-03 Quartic linear search produced a step of -0.22420. Iteration 1 RMS(Cart)= 0.05916297 RMS(Int)= 0.00561829 Iteration 2 RMS(Cart)= 0.00567766 RMS(Int)= 0.00004533 Iteration 3 RMS(Cart)= 0.00005238 RMS(Int)= 0.00003182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 -0.00034 0.00221 -0.00874 -0.00653 2.05135 R2 2.06003 -0.00004 0.00244 -0.00887 -0.00643 2.05360 R3 2.05552 -0.00002 0.00264 -0.00951 -0.00688 2.04864 R4 2.86471 0.00200 0.00519 -0.01333 -0.00814 2.85656 R5 2.06199 -0.00001 0.00175 -0.00632 -0.00457 2.05742 R6 2.89064 0.00023 0.00519 -0.01801 -0.01282 2.87783 R7 2.69783 -0.00251 0.00517 -0.02357 -0.01840 2.67943 R8 2.06631 0.00003 0.00217 -0.00772 -0.00555 2.06076 R9 2.80287 0.00324 0.00475 -0.00933 -0.00458 2.79828 R10 2.73901 0.00142 0.00680 -0.02137 -0.01457 2.72444 R11 2.04471 -0.00005 0.00258 -0.00937 -0.00680 2.03792 R12 2.80258 0.00113 0.00454 -0.01362 -0.00908 2.79350 R13 2.06329 -0.00030 0.00231 -0.00900 -0.00669 2.05660 R14 2.07193 -0.00004 0.00279 -0.01013 -0.00734 2.06459 R15 2.05903 -0.00003 0.00279 -0.01011 -0.00732 2.05171 R16 2.71043 -0.00362 0.01039 -0.04503 -0.03464 2.67579 R17 1.82381 0.00102 0.00488 -0.01601 -0.01113 1.81269 R18 2.70308 -0.00044 0.01025 -0.03775 -0.02750 2.67558 R19 1.83255 -0.00084 0.00495 -0.01908 -0.01413 1.81842 A1 1.89116 -0.00050 -0.00064 0.00005 -0.00058 1.89058 A2 1.90383 -0.00055 -0.00070 0.00099 0.00029 1.90412 A3 1.91886 0.00129 0.00116 0.00281 0.00397 1.92283 A4 1.89871 -0.00014 -0.00113 0.00201 0.00088 1.89959 A5 1.92966 -0.00025 0.00107 -0.00564 -0.00458 1.92508 A6 1.92110 0.00012 0.00017 -0.00015 0.00001 1.92111 A7 1.92022 -0.00092 0.00014 0.00383 0.00399 1.92421 A8 1.93911 0.00266 0.00378 0.00145 0.00532 1.94443 A9 1.82109 0.00212 -0.00122 0.01881 0.01763 1.83871 A10 1.93675 -0.00033 0.00029 -0.00747 -0.00724 1.92951 A11 1.89004 0.00037 -0.00174 -0.00076 -0.00269 1.88735 A12 1.95284 -0.00384 -0.00150 -0.01431 -0.01591 1.93693 A13 1.88530 -0.00119 -0.00118 -0.00744 -0.00862 1.87668 A14 2.00037 0.00265 0.00460 -0.00394 0.00066 2.00103 A15 1.94680 -0.00216 -0.00122 -0.00135 -0.00256 1.94424 A16 1.91904 -0.00074 -0.00063 -0.00126 -0.00192 1.91712 A17 1.74841 0.00060 -0.00286 0.00864 0.00578 1.75419 A18 1.94611 0.00048 0.00015 0.00643 0.00659 1.95270 A19 2.02500 -0.00064 -0.00178 0.00479 0.00297 2.02797 A20 2.16236 0.00165 0.00280 -0.00397 -0.00120 2.16117 A21 2.06361 -0.00096 -0.00215 0.00445 0.00227 2.06588 A22 1.96533 0.00061 0.00163 -0.00271 -0.00107 1.96425 A23 1.92956 0.00004 0.00090 -0.00309 -0.00219 1.92736 A24 1.93742 0.00030 0.00002 0.00126 0.00128 1.93869 A25 1.85799 -0.00028 -0.00074 0.00150 0.00077 1.85875 A26 1.88908 -0.00047 -0.00103 0.00154 0.00052 1.88960 A27 1.88073 -0.00027 -0.00096 0.00176 0.00080 1.88153 A28 1.90955 -0.00015 0.00148 -0.00581 -0.00432 1.90523 A29 1.74407 0.00377 0.00071 0.01584 0.01655 1.76063 A30 1.89299 0.00813 0.00288 0.01518 0.01806 1.91105 A31 1.73958 0.00799 0.00130 0.03434 0.03564 1.77522 D1 -1.10301 0.00005 -0.00117 0.00080 -0.00036 -1.10337 D2 1.04878 0.00083 0.00196 -0.00503 -0.00311 1.04567 D3 -3.12711 -0.00108 0.00142 -0.01005 -0.00862 -3.13573 D4 3.09282 0.00001 -0.00181 0.00251 0.00072 3.09354 D5 -1.03857 0.00079 0.00132 -0.00333 -0.00203 -1.04061 D6 1.06873 -0.00112 0.00078 -0.00834 -0.00754 1.06118 D7 0.99464 0.00026 -0.00119 0.00372 0.00254 0.99718 D8 -3.13675 0.00104 0.00194 -0.00212 -0.00021 -3.13696 D9 -1.02945 -0.00087 0.00140 -0.00713 -0.00572 -1.03518 D10 1.06669 0.00063 -0.00542 -0.00664 -0.01206 1.05463 D11 -1.07899 0.00067 -0.00687 0.00333 -0.00356 -1.08254 D12 2.97186 -0.00034 -0.00997 -0.00106 -0.01104 2.96082 D13 -3.07421 0.00109 -0.00232 -0.00597 -0.00833 -3.08254 D14 1.06330 0.00114 -0.00376 0.00399 0.00017 1.06347 D15 -1.16904 0.00012 -0.00687 -0.00040 -0.00731 -1.17635 D16 -0.96102 -0.00131 -0.00536 -0.02205 -0.02735 -0.98837 D17 -3.10670 -0.00126 -0.00680 -0.01208 -0.01884 -3.12554 D18 0.94415 -0.00227 -0.00991 -0.01647 -0.02632 0.91783 D19 2.78212 0.00143 0.01000 0.08637 0.09643 2.87854 D20 0.73706 0.00125 0.01123 0.07287 0.08411 0.82118 D21 -1.40295 0.00390 0.01300 0.09209 0.10502 -1.29793 D22 2.68405 0.00000 -0.00225 -0.00045 -0.00270 2.68134 D23 -0.73303 0.00006 -0.00721 0.02241 0.01521 -0.71783 D24 0.55665 0.00024 -0.00351 0.01307 0.00956 0.56621 D25 -2.86043 0.00030 -0.00847 0.03594 0.02747 -2.83296 D26 -1.36645 -0.00033 0.00018 -0.00001 0.00017 -1.36629 D27 1.49965 -0.00027 -0.00479 0.02286 0.01808 1.51773 D28 1.11462 0.00166 0.00247 0.02577 0.02827 1.14288 D29 3.10651 -0.00020 -0.00075 0.02123 0.02046 3.12697 D30 -1.14653 -0.00054 -0.00291 0.02689 0.02399 -1.12254 D31 0.75193 -0.00006 0.00324 -0.01493 -0.01170 0.74023 D32 -1.32389 -0.00013 0.00247 -0.01295 -0.01047 -1.33436 D33 2.87307 -0.00002 0.00308 -0.01394 -0.01086 2.86221 D34 -2.67081 0.00006 -0.00175 0.00841 0.00666 -2.66415 D35 1.53656 -0.00001 -0.00251 0.01040 0.00789 1.54445 D36 -0.54967 0.00010 -0.00191 0.00941 0.00750 -0.54217 D37 1.65332 0.00251 0.03270 0.14863 0.18133 1.83465 D38 -1.46359 -0.00271 -0.02368 -0.18356 -0.20723 -1.67083 Item Value Threshold Converged? Maximum Force 0.008128 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.339674 0.001800 NO RMS Displacement 0.058786 0.001200 NO Predicted change in Energy=-1.434691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.808833 2.528314 -0.252842 2 6 0 -0.235092 2.294148 -0.069096 3 1 0 -0.485565 2.617202 0.937811 4 1 0 -0.850630 2.839941 -0.775127 5 6 0 -0.469738 0.808153 -0.216684 6 1 0 -0.265054 0.494031 -1.238829 7 6 0 0.376644 0.011351 0.767141 8 1 0 0.090005 0.320877 1.772741 9 6 0 1.838707 0.166552 0.591037 10 1 0 2.443459 0.008548 1.469843 11 6 0 2.509553 0.204170 -0.725699 12 1 0 1.968831 0.807474 -1.452369 13 1 0 2.578742 -0.801356 -1.147318 14 1 0 3.517639 0.597968 -0.639238 15 8 0 -1.852426 0.619716 0.034478 16 8 0 -2.235296 -0.667258 -0.415053 17 1 0 -2.319164 -1.132909 0.419371 18 8 0 -0.016786 -1.375327 0.796691 19 8 0 0.260864 -1.972075 -0.456882 20 1 0 -0.590124 -1.900082 -0.900271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085530 0.000000 3 H 1.760972 1.086721 0.000000 4 H 1.767401 1.084092 1.765514 0.000000 5 C 2.143596 1.511629 2.146104 2.141285 0.000000 6 H 2.502740 2.146996 3.048645 2.461953 1.088737 7 C 2.749955 2.506925 2.750089 3.447566 1.522880 8 H 3.080987 2.718796 2.510278 3.704336 2.123337 9 C 2.711217 3.043532 3.395317 4.030626 2.528435 10 H 3.462494 3.842777 3.958196 4.889550 3.459835 11 C 2.918508 3.511725 4.190551 4.270897 3.082218 12 H 2.397030 2.996818 3.874549 3.541036 2.733777 13 H 3.875483 4.319996 5.042249 5.015791 3.570690 14 H 3.348607 4.157533 4.752897 4.911892 4.015209 15 O 3.287491 2.330283 2.583460 2.566799 1.417892 16 O 4.416414 3.590324 3.959731 3.787796 2.309412 17 H 4.862180 4.040629 4.206447 4.400791 2.755480 18 O 4.125721 3.776545 4.022431 4.575412 2.449424 19 O 4.538216 4.312425 4.854254 4.948959 2.884639 20 H 4.689022 4.290508 4.878045 4.748825 2.795768 6 7 8 9 10 6 H 0.000000 7 C 2.160710 0.000000 8 H 3.037368 1.090505 0.000000 9 C 2.807395 1.480787 2.116176 0.000000 10 H 3.861171 2.183008 2.393333 1.078420 0.000000 11 C 2.836506 2.610566 3.479948 1.478258 2.205231 12 H 2.265852 2.845188 3.764054 2.145513 3.066411 13 H 3.126272 3.029007 3.997495 2.122823 2.742951 14 H 3.831329 3.491113 4.200369 2.125679 2.439160 15 O 2.038838 2.423975 2.623719 3.760264 4.570386 16 O 2.430855 2.946238 3.342137 4.278430 5.089233 17 H 3.100957 2.949179 3.122371 4.359583 5.008892 18 O 2.774794 1.441713 1.959894 2.421268 2.901904 19 O 2.640021 2.333585 3.202818 2.856825 3.521202 20 H 2.439686 2.714494 3.541218 3.520539 4.296852 11 12 13 14 15 11 C 0.000000 12 H 1.088304 0.000000 13 H 1.092535 1.747393 0.000000 14 H 1.085721 1.761784 1.760052 0.000000 15 O 4.447181 4.104628 4.801181 5.412206 0.000000 16 O 4.834200 4.574445 4.871258 5.894686 1.415970 17 H 5.139600 5.065116 5.153050 6.179390 1.854099 18 O 3.345874 3.710197 3.293232 4.295107 2.816157 19 O 3.140846 3.410871 2.686976 4.152705 3.380061 20 H 3.750513 3.766154 3.363025 4.814780 2.969266 16 17 18 19 20 16 O 0.000000 17 H 0.959233 0.000000 18 O 2.625162 2.345652 0.000000 19 O 2.816933 2.851064 1.415855 0.000000 20 H 2.112317 2.306423 1.866485 0.962266 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 0.905654 2.495956 -0.213161 2 6 0 -0.147521 2.300810 -0.036766 3 1 0 -0.389435 2.619386 0.973655 4 1 0 -0.737856 2.880427 -0.737339 5 6 0 -0.440161 0.827503 -0.206322 6 1 0 -0.243579 0.519879 -1.232028 7 6 0 0.369676 -0.015950 0.769341 8 1 0 0.091095 0.290564 1.778124 9 6 0 1.837498 0.083616 0.601072 10 1 0 2.431649 -0.110550 1.479863 11 6 0 2.515093 0.113071 -0.712413 12 1 0 2.001881 0.747471 -1.432520 13 1 0 2.546272 -0.888396 -1.147987 14 1 0 3.537589 0.465339 -0.616502 15 8 0 -1.830317 0.690531 0.036831 16 8 0 -2.261857 -0.573820 -0.432382 17 1 0 -2.367764 -1.047438 0.395023 18 8 0 -0.078469 -1.386217 0.777703 19 8 0 0.180849 -1.975864 -0.483136 20 1 0 -0.664663 -1.863975 -0.928723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943872 1.4818763 1.0125233 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 520.2454691359 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 = 520.2326140473 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.001491 0.004994 0.017130 Ang= 2.05 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) = -497.836175284 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0054 = 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 0.001532815 0.000720895 -0.000344888 2 6 -0.000652650 -0.000033555 -0.000179857 3 1 -0.000520573 0.001223809 0.002076447 4 1 -0.001352330 0.001850831 -0.001433881 5 6 0.000604321 -0.000413640 -0.000191018 6 1 0.000272941 -0.000684954 -0.002084937 7 6 0.000449966 -0.000994180 -0.000312703 8 1 -0.000525910 0.000313268 0.002127988 9 6 0.001173136 0.000538256 0.001320783 10 1 0.001538560 -0.000528346 0.001881998 11 6 0.000422526 0.000411600 -0.000139455 12 1 -0.000422937 0.000918922 -0.001814833 13 1 0.000429765 -0.002244280 -0.001435207 14 1 0.002488028 0.000795227 -0.000218471 15 8 -0.001701930 0.005487661 0.000919959 16 8 -0.007961981 -0.001198559 -0.006772887 17 1 0.000709971 -0.003499850 0.002833250 18 8 0.001862032 -0.001926495 0.005599199 19 8 0.006711384 -0.003724815 -0.000496697 20 1 -0.005057134 0.002988203 -0.001334788 ------------------------------------------------------------------- Cartesian Forces: Max 0.007961981 RMS 0.002436686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011739172 RMS 0.003068391 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= 6.29D-04 DEPred=-1.43D-03 R=-4.39D-01 Trust test=-4.39D-01 RLast= 3.40D-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 -0.59721. Iteration 1 RMS(Cart)= 0.03392719 RMS(Int)= 0.00196852 Iteration 2 RMS(Cart)= 0.00207961 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05135 0.00169 0.00390 0.00000 0.00390 2.05525 R2 2.05360 0.00240 0.00384 0.00000 0.00384 2.05744 R3 2.04864 0.00264 0.00411 0.00000 0.00411 2.05275 R4 2.85656 0.00355 0.00486 0.00000 0.00486 2.86143 R5 2.05742 0.00221 0.00273 0.00000 0.00273 2.06015 R6 2.87783 0.01021 0.00765 0.00000 0.00765 2.88548 R7 2.67943 0.00809 0.01099 0.00000 0.01099 2.69042 R8 2.06076 0.00219 0.00332 0.00000 0.00332 2.06407 R9 2.79828 0.00560 0.00274 0.00000 0.00274 2.80102 R10 2.72444 0.00168 0.00870 0.00000 0.00870 2.73314 R11 2.03792 0.00248 0.00406 0.00000 0.00406 2.04198 R12 2.79350 0.00452 0.00542 0.00000 0.00542 2.79893 R13 2.05660 0.00193 0.00400 0.00000 0.00400 2.06059 R14 2.06459 0.00264 0.00438 0.00000 0.00438 2.06898 R15 2.05171 0.00258 0.00437 0.00000 0.00437 2.05608 R16 2.67579 0.00749 0.02068 0.00000 0.02068 2.69648 R17 1.81269 0.00410 0.00664 0.00000 0.00664 1.81933 R18 2.67558 0.00225 0.01642 0.00000 0.01642 2.69200 R19 1.81842 0.00531 0.00844 0.00000 0.00844 1.82686 A1 1.89058 -0.00038 0.00034 0.00000 0.00034 1.89092 A2 1.90412 -0.00049 -0.00017 0.00000 -0.00017 1.90395 A3 1.92283 0.00028 -0.00237 0.00000 -0.00237 1.92046 A4 1.89959 -0.00064 -0.00053 0.00000 -0.00053 1.89906 A5 1.92508 0.00055 0.00273 0.00000 0.00273 1.92781 A6 1.92111 0.00064 -0.00001 0.00000 -0.00001 1.92111 A7 1.92421 0.00128 -0.00238 0.00000 -0.00239 1.92183 A8 1.94443 -0.00343 -0.00317 0.00000 -0.00319 1.94124 A9 1.83871 -0.00433 -0.01053 0.00000 -0.01054 1.82818 A10 1.92951 0.00028 0.00432 0.00000 0.00434 1.93385 A11 1.88735 -0.00119 0.00161 0.00000 0.00165 1.88900 A12 1.93693 0.00731 0.00950 0.00000 0.00953 1.94646 A13 1.87668 -0.00116 0.00515 0.00000 0.00515 1.88183 A14 2.00103 0.00011 -0.00039 0.00000 -0.00039 2.00064 A15 1.94424 0.00495 0.00153 0.00000 0.00153 1.94577 A16 1.91712 0.00031 0.00115 0.00000 0.00116 1.91828 A17 1.75419 -0.00076 -0.00345 0.00000 -0.00345 1.75074 A18 1.95270 -0.00356 -0.00393 0.00000 -0.00393 1.94877 A19 2.02797 -0.00083 -0.00178 0.00000 -0.00176 2.02621 A20 2.16117 0.00205 0.00072 0.00000 0.00073 2.16189 A21 2.06588 -0.00122 -0.00135 0.00000 -0.00134 2.06454 A22 1.96425 0.00092 0.00064 0.00000 0.00064 1.96490 A23 1.92736 0.00045 0.00131 0.00000 0.00131 1.92867 A24 1.93869 0.00029 -0.00076 0.00000 -0.00076 1.93793 A25 1.85875 -0.00064 -0.00046 0.00000 -0.00046 1.85830 A26 1.88960 -0.00060 -0.00031 0.00000 -0.00031 1.88929 A27 1.88153 -0.00053 -0.00048 0.00000 -0.00048 1.88105 A28 1.90523 0.01174 0.00258 0.00000 0.00258 1.90781 A29 1.76063 0.00243 -0.00989 0.00000 -0.00989 1.75074 A30 1.91105 -0.00177 -0.01079 0.00000 -0.01079 1.90026 A31 1.77522 -0.00399 -0.02129 0.00000 -0.02129 1.75394 D1 -1.10337 -0.00062 0.00021 0.00000 0.00021 -1.10316 D2 1.04567 -0.00175 0.00186 0.00000 0.00186 1.04753 D3 -3.13573 0.00252 0.00515 0.00000 0.00515 -3.13058 D4 3.09354 -0.00067 -0.00043 0.00000 -0.00043 3.09310 D5 -1.04061 -0.00180 0.00121 0.00000 0.00122 -1.03939 D6 1.06118 0.00247 0.00451 0.00000 0.00450 1.06568 D7 0.99718 -0.00064 -0.00152 0.00000 -0.00152 0.99566 D8 -3.13696 -0.00177 0.00013 0.00000 0.00013 -3.13683 D9 -1.03518 0.00250 0.00342 0.00000 0.00342 -1.03176 D10 1.05463 -0.00110 0.00720 0.00000 0.00721 1.06184 D11 -1.08254 -0.00072 0.00212 0.00000 0.00213 -1.08042 D12 2.96082 -0.00027 0.00659 0.00000 0.00659 2.96741 D13 -3.08254 -0.00167 0.00498 0.00000 0.00499 -3.07756 D14 1.06347 -0.00128 -0.00010 0.00000 -0.00009 1.06338 D15 -1.17635 -0.00083 0.00436 0.00000 0.00437 -1.17198 D16 -0.98837 0.00181 0.01633 0.00000 0.01632 -0.97205 D17 -3.12554 0.00219 0.01125 0.00000 0.01124 -3.11430 D18 0.91783 0.00264 0.01572 0.00000 0.01571 0.93353 D19 2.87854 -0.00331 -0.05759 0.00000 -0.05760 2.82095 D20 0.82118 -0.00199 -0.05023 0.00000 -0.05024 0.77094 D21 -1.29793 -0.00607 -0.06272 0.00000 -0.06271 -1.36063 D22 2.68134 -0.00169 0.00162 0.00000 0.00162 2.68296 D23 -0.71783 -0.00188 -0.00908 0.00000 -0.00908 -0.72691 D24 0.56621 -0.00049 -0.00571 0.00000 -0.00571 0.56051 D25 -2.83296 -0.00069 -0.01641 0.00000 -0.01641 -2.84936 D26 -1.36629 0.00216 -0.00010 0.00000 -0.00010 -1.36638 D27 1.51773 0.00197 -0.01080 0.00000 -0.01080 1.50693 D28 1.14288 0.00043 -0.01688 0.00000 -0.01688 1.12600 D29 3.12697 0.00058 -0.01222 0.00000 -0.01221 3.11475 D30 -1.12254 -0.00093 -0.01432 0.00000 -0.01433 -1.13687 D31 0.74023 0.00009 0.00698 0.00000 0.00698 0.74721 D32 -1.33436 0.00000 0.00625 0.00000 0.00625 -1.32811 D33 2.86221 0.00018 0.00649 0.00000 0.00649 2.86869 D34 -2.66415 -0.00004 -0.00398 0.00000 -0.00398 -2.66813 D35 1.54445 -0.00013 -0.00471 0.00000 -0.00471 1.53974 D36 -0.54217 0.00005 -0.00448 0.00000 -0.00448 -0.54664 D37 1.83465 -0.00262 -0.10829 0.00000 -0.10829 1.72636 D38 -1.67083 0.00322 0.12376 0.00000 0.12376 -1.54706 Item Value Threshold Converged? Maximum Force 0.011739 0.000450 NO RMS Force 0.003068 0.000300 NO Maximum Displacement 0.203693 0.001800 NO RMS Displacement 0.034753 0.001200 NO Predicted change in Energy=-5.253956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.802107 2.519533 -0.265812 2 6 0 -0.242178 2.287454 -0.069682 3 1 0 -0.483803 2.620856 0.938208 4 1 0 -0.865082 2.828452 -0.776283 5 6 0 -0.476694 0.797631 -0.204723 6 1 0 -0.280280 0.478496 -1.228477 7 6 0 0.382271 0.011079 0.782715 8 1 0 0.100640 0.321021 1.791503 9 6 0 1.843709 0.171998 0.594763 10 1 0 2.455176 0.022267 1.473008 11 6 0 2.508591 0.190695 -0.728612 12 1 0 1.963413 0.784718 -1.462730 13 1 0 2.576737 -0.822483 -1.137920 14 1 0 3.519078 0.586837 -0.652430 15 8 0 -1.865289 0.624131 0.057280 16 8 0 -2.286311 -0.641952 -0.448547 17 1 0 -2.268907 -1.164830 0.359651 18 8 0 -0.000238 -1.383127 0.824009 19 8 0 0.262793 -1.971046 -0.446620 20 1 0 -0.572332 -1.792292 -0.899595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087592 0.000000 3 H 1.764509 1.088753 0.000000 4 H 1.770743 1.086266 1.768602 0.000000 5 C 2.145696 1.514202 2.151858 2.145172 0.000000 6 H 2.502822 2.148625 3.053793 2.463487 1.090182 7 C 2.751002 2.509661 2.754123 3.453108 1.526931 8 H 3.091610 2.729175 2.521691 3.716633 2.131992 9 C 2.708588 3.044268 3.395905 4.034113 2.532759 10 H 3.463015 3.845346 3.959327 4.894702 3.465810 11 C 2.923997 3.520982 4.199808 4.282722 3.091077 12 H 2.406414 3.010552 3.889057 3.556465 2.745336 13 H 3.883163 4.331180 5.053097 5.030530 3.580372 14 H 3.356594 4.168781 4.763446 4.925550 4.026297 15 O 3.288151 2.327500 2.582915 2.560131 1.423708 16 O 4.423427 3.592136 3.977190 3.764440 2.325202 17 H 4.837030 4.026192 4.225250 4.382621 2.716946 18 O 4.130644 3.785550 4.034694 4.587624 2.457846 19 O 4.526462 4.304870 4.853938 4.941252 2.875922 20 H 4.569748 4.176372 4.781342 4.631650 2.683224 6 7 8 9 10 6 H 0.000000 7 C 2.168489 0.000000 8 H 3.047979 1.092260 0.000000 9 C 2.815933 1.482236 2.119595 0.000000 10 H 3.871549 2.184850 2.394688 1.080567 0.000000 11 C 2.847894 2.614882 3.488006 1.481128 2.208699 12 H 2.276577 2.853165 3.778223 2.150124 3.072739 13 H 3.140588 3.033042 4.002521 2.128031 2.746876 14 H 3.844307 3.497242 4.210603 2.129423 2.442972 15 O 2.046126 2.440003 2.638993 3.774914 4.586169 16 O 2.426490 3.010612 3.412137 4.336828 5.158999 17 H 3.029407 2.930954 3.142087 4.330819 4.996572 18 O 2.785096 1.446316 1.962229 2.423037 2.902653 19 O 2.628020 2.335457 3.207656 2.859443 3.530554 20 H 2.312992 2.644538 3.487261 3.453809 4.252961 11 12 13 14 15 11 C 0.000000 12 H 1.090419 0.000000 13 H 1.094855 1.750647 0.000000 14 H 1.088033 1.765174 1.763489 0.000000 15 O 4.465010 4.122520 4.822114 5.431067 0.000000 16 O 4.874713 4.596097 4.914983 5.937511 1.426916 17 H 5.083921 5.003433 5.083324 6.131347 1.858687 18 O 3.343915 3.712769 3.286987 4.294906 2.845237 19 O 3.129897 3.393940 2.674216 4.145904 3.393758 20 H 3.667909 3.658976 3.303628 4.739302 2.902834 16 17 18 19 20 16 O 0.000000 17 H 0.962750 0.000000 18 O 2.719351 2.325971 0.000000 19 O 2.874791 2.776610 1.424546 0.000000 20 H 2.112924 2.204036 1.861590 0.966733 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 0.846633 2.506958 -0.230246 2 6 0 -0.201233 2.290028 -0.035889 3 1 0 -0.435316 2.611176 0.977744 4 1 0 -0.815725 2.853258 -0.732413 5 6 0 -0.462046 0.806928 -0.194634 6 1 0 -0.272943 0.501092 -1.223809 7 6 0 0.384630 -0.010481 0.778249 8 1 0 0.110139 0.287899 1.792476 9 6 0 1.848352 0.127877 0.590108 10 1 0 2.458549 -0.046788 1.464624 11 6 0 2.511276 0.156452 -0.734072 12 1 0 1.975382 0.771780 -1.457400 13 1 0 2.560980 -0.850975 -1.159898 14 1 0 3.528675 0.533563 -0.653426 15 8 0 -1.853034 0.653513 0.067204 16 8 0 -2.297013 -0.596619 -0.458286 17 1 0 -2.287443 -1.132791 0.341286 18 8 0 -0.022185 -1.398269 0.797653 19 8 0 0.228406 -1.969965 -0.482854 20 1 0 -0.604203 -1.769285 -0.931253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9935972 1.4563716 1.0057273 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 518.3320324759 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 = 518.3191314616 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000614 0.002023 0.006804 Ang= 0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000881 -0.002974 -0.010325 Ang= -1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837325340 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000332256 0.000734264 0.000027549 2 6 0.000650630 0.000524892 -0.000526233 3 1 -0.000191839 0.000524696 0.000800798 4 1 -0.000512844 0.000857445 -0.000497051 5 6 -0.001879741 0.002185723 0.000908822 6 1 -0.000159425 -0.000250258 -0.000846154 7 6 -0.000510689 -0.001947143 0.000939164 8 1 -0.000342363 0.000648680 0.000688932 9 6 0.001623420 0.000083120 0.000976129 10 1 0.000689233 -0.000175118 0.000673584 11 6 0.000513550 0.000441166 -0.000116566 12 1 0.000131916 0.000233139 -0.000799033 13 1 0.000238703 -0.000851969 -0.000620289 14 1 0.000995134 0.000304483 -0.000303703 15 8 0.000079040 -0.000885925 -0.002029505 16 8 -0.000892987 0.001775566 0.000113771 17 1 -0.000462349 -0.002636382 0.001024765 18 8 0.001066818 -0.000405124 -0.000259754 19 8 -0.000225205 -0.000652281 0.001924532 20 1 -0.001143259 -0.000508974 -0.002079760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636382 RMS 0.000968853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004161933 RMS 0.001210654 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00393 0.00539 0.00764 0.00837 Eigenvalues --- 0.00843 0.00848 0.00944 0.02436 0.04045 Eigenvalues --- 0.04294 0.05022 0.05218 0.05677 0.05705 Eigenvalues --- 0.07083 0.07333 0.07667 0.08509 0.14895 Eigenvalues --- 0.15552 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16063 0.17586 0.19186 Eigenvalues --- 0.20062 0.21464 0.22231 0.23766 0.27104 Eigenvalues --- 0.29818 0.30571 0.31901 0.33093 0.33432 Eigenvalues --- 0.33862 0.34011 0.34125 0.34184 0.34250 Eigenvalues --- 0.34337 0.34614 0.35065 0.36137 0.37267 Eigenvalues --- 0.38199 0.40967 0.51226 0.52363 RFO step: Lambda=-5.37105351D-04 EMin= 2.34458582D-03 Quartic linear search produced a step of -0.00190. Iteration 1 RMS(Cart)= 0.04328206 RMS(Int)= 0.00049703 Iteration 2 RMS(Cart)= 0.00081672 RMS(Int)= 0.00001934 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 0.00047 0.00000 0.00006 0.00006 2.05531 R2 2.05744 0.00094 0.00000 0.00125 0.00125 2.05870 R3 2.05275 0.00105 0.00001 0.00143 0.00143 2.05418 R4 2.86143 0.00262 0.00001 0.00573 0.00573 2.86716 R5 2.06015 0.00084 0.00000 0.00136 0.00136 2.06151 R6 2.88548 0.00385 0.00001 0.00993 0.00994 2.89542 R7 2.69042 0.00129 0.00001 0.00010 0.00012 2.69053 R8 2.06407 0.00091 0.00000 0.00134 0.00134 2.06542 R9 2.80102 0.00416 0.00000 0.00958 0.00959 2.81061 R10 2.73314 0.00158 0.00001 0.00060 0.00062 2.73376 R11 2.04198 0.00096 0.00001 0.00118 0.00118 2.04316 R12 2.79893 0.00247 0.00001 0.00467 0.00468 2.80360 R13 2.06059 0.00060 0.00001 0.00036 0.00036 2.06096 R14 2.06898 0.00103 0.00001 0.00138 0.00139 2.07037 R15 2.05608 0.00102 0.00001 0.00127 0.00128 2.05736 R16 2.69648 0.00077 0.00003 -0.00397 -0.00395 2.69253 R17 1.81933 0.00228 0.00001 0.00158 0.00159 1.82092 R18 2.69200 0.00036 0.00002 -0.00448 -0.00446 2.68754 R19 1.82686 0.00186 0.00001 0.00067 0.00068 1.82754 A1 1.89092 -0.00045 0.00000 -0.00211 -0.00211 1.88881 A2 1.90395 -0.00052 0.00000 -0.00194 -0.00195 1.90200 A3 1.92046 0.00085 0.00000 0.00518 0.00518 1.92563 A4 1.89906 -0.00035 0.00000 -0.00251 -0.00251 1.89656 A5 1.92781 0.00010 0.00000 -0.00050 -0.00050 1.92731 A6 1.92111 0.00033 0.00000 0.00172 0.00171 1.92282 A7 1.92183 -0.00016 0.00000 -0.00011 -0.00011 1.92171 A8 1.94124 0.00065 0.00000 0.00390 0.00389 1.94512 A9 1.82818 -0.00005 -0.00001 0.00246 0.00244 1.83061 A10 1.93385 -0.00012 0.00001 -0.00104 -0.00104 1.93281 A11 1.88900 -0.00021 0.00000 -0.00559 -0.00559 1.88341 A12 1.94646 -0.00013 0.00001 0.00032 0.00032 1.94678 A13 1.88183 -0.00103 0.00001 -0.01111 -0.01107 1.87076 A14 2.00064 0.00180 0.00000 0.01020 0.01014 2.01078 A15 1.94577 0.00002 0.00000 0.00563 0.00554 1.95131 A16 1.91828 -0.00043 0.00000 -0.00609 -0.00606 1.91222 A17 1.75074 0.00007 0.00000 -0.00434 -0.00433 1.74642 A18 1.94877 -0.00071 -0.00001 0.00274 0.00263 1.95139 A19 2.02621 -0.00070 0.00000 -0.00183 -0.00184 2.02437 A20 2.16189 0.00178 0.00000 0.00625 0.00625 2.16814 A21 2.06454 -0.00105 0.00000 -0.00386 -0.00386 2.06067 A22 1.96490 0.00072 0.00000 0.00373 0.00373 1.96863 A23 1.92867 0.00021 0.00000 0.00057 0.00057 1.92925 A24 1.93793 0.00030 0.00000 0.00163 0.00162 1.93956 A25 1.85830 -0.00043 0.00000 -0.00182 -0.00183 1.85647 A26 1.88929 -0.00051 0.00000 -0.00228 -0.00228 1.88701 A27 1.88105 -0.00037 0.00000 -0.00226 -0.00226 1.87879 A28 1.90781 0.00345 0.00000 0.01227 0.01228 1.92009 A29 1.75074 0.00315 -0.00001 0.01882 0.01881 1.76955 A30 1.90026 0.00400 -0.00001 0.01472 0.01471 1.91497 A31 1.75394 0.00281 -0.00003 0.01785 0.01782 1.77176 D1 -1.10316 -0.00020 0.00000 -0.00246 -0.00247 -1.10563 D2 1.04753 -0.00001 0.00000 -0.00118 -0.00118 1.04635 D3 -3.13058 0.00015 0.00001 0.00279 0.00279 -3.12779 D4 3.09310 -0.00024 0.00000 -0.00282 -0.00282 3.09028 D5 -1.03939 -0.00005 0.00000 -0.00154 -0.00154 -1.04092 D6 1.06568 0.00011 0.00001 0.00243 0.00244 1.06812 D7 0.99566 -0.00008 0.00000 -0.00049 -0.00049 0.99517 D8 -3.13683 0.00010 0.00000 0.00080 0.00080 -3.13603 D9 -1.03176 0.00026 0.00000 0.00476 0.00477 -1.02699 D10 1.06184 -0.00003 0.00001 -0.04271 -0.04271 1.01913 D11 -1.08042 0.00008 0.00000 -0.03340 -0.03337 -1.11378 D12 2.96741 -0.00049 0.00001 -0.05101 -0.05102 2.91639 D13 -3.07756 0.00014 0.00001 -0.04086 -0.04086 -3.11841 D14 1.06338 0.00025 0.00000 -0.03154 -0.03152 1.03186 D15 -1.17198 -0.00033 0.00001 -0.04915 -0.04917 -1.22115 D16 -0.97205 -0.00029 0.00002 -0.04845 -0.04843 -1.02048 D17 -3.11430 -0.00018 0.00001 -0.03913 -0.03909 3.12980 D18 0.93353 -0.00076 0.00002 -0.05674 -0.05675 0.87678 D19 2.82095 -0.00041 -0.00007 -0.01391 -0.01399 2.80696 D20 0.77094 -0.00010 -0.00006 -0.01241 -0.01247 0.75847 D21 -1.36063 0.00027 -0.00008 -0.00755 -0.00764 -1.36827 D22 2.68296 -0.00047 0.00000 -0.01165 -0.01167 2.67129 D23 -0.72691 -0.00051 -0.00001 -0.00995 -0.00997 -0.73688 D24 0.56051 -0.00007 -0.00001 0.00030 0.00029 0.56079 D25 -2.84936 -0.00011 -0.00002 0.00200 0.00199 -2.84738 D26 -1.36638 0.00047 0.00000 0.00745 0.00746 -1.35892 D27 1.50693 0.00043 -0.00001 0.00916 0.00916 1.51609 D28 1.12600 0.00099 -0.00002 0.01295 0.01293 1.13893 D29 3.11475 -0.00014 -0.00002 0.00019 0.00018 3.11493 D30 -1.13687 -0.00088 -0.00002 -0.00802 -0.00804 -1.14491 D31 0.74721 0.00000 0.00001 -0.00112 -0.00111 0.74610 D32 -1.32811 -0.00008 0.00001 -0.00165 -0.00165 -1.32975 D33 2.86869 0.00006 0.00001 -0.00025 -0.00024 2.86845 D34 -2.66813 0.00002 -0.00001 0.00095 0.00095 -2.66718 D35 1.53974 -0.00005 -0.00001 0.00042 0.00041 1.54015 D36 -0.54664 0.00008 -0.00001 0.00182 0.00182 -0.54483 D37 1.72636 -0.00004 -0.00014 -0.03199 -0.03213 1.69423 D38 -1.54706 -0.00032 0.00016 -0.02766 -0.02751 -1.57457 Item Value Threshold Converged? Maximum Force 0.004162 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.137427 0.001800 NO RMS Displacement 0.043386 0.001200 NO Predicted change in Energy=-2.749683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.770299 2.572598 -0.232004 2 6 0 -0.269498 2.313636 -0.045759 3 1 0 -0.522884 2.628062 0.966050 4 1 0 -0.899668 2.855382 -0.746486 5 6 0 -0.476854 0.818920 -0.203341 6 1 0 -0.271729 0.518224 -1.231725 7 6 0 0.393096 0.026135 0.777618 8 1 0 0.124931 0.354288 1.785085 9 6 0 1.860444 0.169155 0.581352 10 1 0 2.472427 0.023971 1.460769 11 6 0 2.529403 0.166308 -0.742871 12 1 0 1.994344 0.756401 -1.487812 13 1 0 2.589328 -0.852611 -1.141028 14 1 0 3.544700 0.552599 -0.670471 15 8 0 -1.863827 0.613922 0.044451 16 8 0 -2.275021 -0.640058 -0.492752 17 1 0 -2.231306 -1.204588 0.286927 18 8 0 -0.006691 -1.362322 0.849246 19 8 0 0.227202 -1.994261 -0.403174 20 1 0 -0.615297 -1.846324 -0.854368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087624 0.000000 3 H 1.763726 1.089416 0.000000 4 H 1.770155 1.087024 1.768168 0.000000 5 C 2.152115 1.517236 2.154667 2.149641 0.000000 6 H 2.511119 2.151748 3.056912 2.468212 1.090902 7 C 2.765157 2.519849 2.764879 3.463924 1.532189 8 H 3.066928 2.710463 2.502106 3.703259 2.128819 9 C 2.761612 3.086862 3.445936 4.073964 2.549687 10 H 3.501174 3.876899 3.999741 4.925433 3.478429 11 C 3.024180 3.595946 4.277511 4.357712 3.123232 12 H 2.524662 3.103140 3.982587 3.651109 2.785785 13 H 3.983372 4.404273 5.122571 5.106660 3.615902 14 H 3.459762 4.247307 4.850875 5.006096 4.057343 15 O 3.294156 2.332177 2.589254 2.565020 1.423769 16 O 4.434312 3.598087 3.984809 3.764848 2.333619 17 H 4.852428 4.041939 4.250779 4.395971 2.722691 18 O 4.154083 3.792461 4.025328 4.597042 2.467146 19 O 4.602223 4.351141 4.878860 4.990665 2.906822 20 H 4.672696 4.251904 4.831418 4.711534 2.747094 6 7 8 9 10 6 H 0.000000 7 C 2.172924 0.000000 8 H 3.047188 1.092972 0.000000 9 C 2.820507 1.487309 2.120202 0.000000 10 H 3.876107 2.188680 2.392703 1.081192 0.000000 11 C 2.865164 2.625898 3.493907 1.483604 2.208968 12 H 2.292902 2.868703 3.790549 2.155047 3.075573 13 H 3.173809 3.045790 4.011484 2.131167 2.747984 14 H 3.857631 3.508095 4.214724 2.133262 2.443645 15 O 2.042684 2.444735 2.655631 3.788968 4.599685 16 O 2.429172 3.029274 3.455002 4.348632 5.176431 17 H 3.018994 2.939888 3.197878 4.326232 5.001237 18 O 2.817292 1.446641 1.959558 2.429688 2.905476 19 O 2.692212 2.346015 3.211638 2.883945 3.548039 20 H 2.418993 2.680734 3.515301 3.500392 4.288578 11 12 13 14 15 11 C 0.000000 12 H 1.090612 0.000000 13 H 1.095590 1.750196 0.000000 14 H 1.088710 1.764422 1.763172 0.000000 15 O 4.485611 4.153747 4.835977 5.455918 0.000000 16 O 4.878040 4.600839 4.911958 5.943330 1.424828 17 H 5.060059 4.985108 5.039986 6.112820 1.871046 18 O 3.362041 3.735635 3.310636 4.311477 2.828814 19 O 3.175466 3.444615 2.725332 4.190911 3.372742 20 H 3.735272 3.739740 3.367382 4.805645 2.901640 16 17 18 19 20 16 O 0.000000 17 H 0.963589 0.000000 18 O 2.732754 2.299999 0.000000 19 O 2.846578 2.672842 1.422184 0.000000 20 H 2.083393 2.079871 1.872688 0.967091 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 0.791992 2.565723 -0.206269 2 6 0 -0.248547 2.312619 -0.016157 3 1 0 -0.492174 2.614963 1.001714 4 1 0 -0.879203 2.869159 -0.704748 5 6 0 -0.469258 0.821972 -0.192962 6 1 0 -0.273895 0.533979 -1.226867 7 6 0 0.401091 0.008581 0.770619 8 1 0 0.142768 0.324828 1.784446 9 6 0 1.868135 0.142435 0.565801 10 1 0 2.485121 -0.019936 1.438693 11 6 0 2.527651 0.152618 -0.763114 12 1 0 1.992184 0.757344 -1.495928 13 1 0 2.576401 -0.861108 -1.175788 14 1 0 3.546568 0.529629 -0.692670 15 8 0 -1.856075 0.624780 0.061938 16 8 0 -2.281328 -0.618225 -0.489635 17 1 0 -2.236721 -1.193896 0.281803 18 8 0 -0.009545 -1.377456 0.825855 19 8 0 0.210283 -1.993761 -0.436861 20 1 0 -0.634151 -1.832736 -0.879884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9676058 1.4477899 0.9970218 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 516.7762610712 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 = 516.7634955941 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003664 -0.001320 -0.003719 Ang= 0.62 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) = -497.837153897 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000731995 -0.000115407 -0.000165670 2 6 -0.000097976 -0.000604001 0.000156307 3 1 -0.000172175 0.000267792 0.000519465 4 1 -0.000278969 0.000235779 -0.000346302 5 6 0.000227302 -0.000519637 -0.001435314 6 1 0.000236435 -0.000358927 -0.000561692 7 6 -0.000024188 -0.000228415 0.000892010 8 1 0.000014168 -0.000089820 0.000628896 9 6 -0.000389099 0.000202759 -0.000449576 10 1 0.000198491 -0.000133054 0.000474312 11 6 -0.000376282 0.000214405 0.000254159 12 1 -0.000373715 0.000388675 -0.000372114 13 1 0.000087737 -0.000639165 -0.000319342 14 1 0.000525575 0.000112025 0.000037978 15 8 -0.000650967 -0.000198287 0.000725975 16 8 -0.000046704 0.000451417 -0.001716881 17 1 -0.000964234 0.000240025 0.003002827 18 8 -0.001495445 0.000319191 0.000058080 19 8 0.002939135 -0.001198722 -0.000127260 20 1 -0.000091087 0.001653364 -0.001255858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002827 RMS 0.000804168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005781036 RMS 0.001338095 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= 1.71D-04 DEPred=-2.75D-04 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.50D-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 -0.61964. Iteration 1 RMS(Cart)= 0.02693495 RMS(Int)= 0.00019163 Iteration 2 RMS(Cart)= 0.00031236 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00070 -0.00004 0.00000 -0.00004 2.05527 R2 2.05870 0.00059 -0.00078 0.00000 -0.00078 2.05792 R3 2.05418 0.00051 -0.00089 0.00000 -0.00089 2.05329 R4 2.86716 -0.00018 -0.00355 0.00000 -0.00355 2.86361 R5 2.06151 0.00067 -0.00084 0.00000 -0.00084 2.06066 R6 2.89542 0.00017 -0.00616 0.00000 -0.00616 2.88926 R7 2.69053 0.00190 -0.00007 0.00000 -0.00007 2.69046 R8 2.06542 0.00055 -0.00083 0.00000 -0.00083 2.06458 R9 2.81061 -0.00026 -0.00594 0.00000 -0.00594 2.80467 R10 2.73376 -0.00118 -0.00038 0.00000 -0.00038 2.73338 R11 2.04316 0.00052 -0.00073 0.00000 -0.00073 2.04243 R12 2.80360 0.00029 -0.00290 0.00000 -0.00290 2.80071 R13 2.06096 0.00065 -0.00023 0.00000 -0.00023 2.06073 R14 2.07037 0.00071 -0.00086 0.00000 -0.00086 2.06950 R15 2.05736 0.00053 -0.00079 0.00000 -0.00079 2.05657 R16 2.69253 -0.00080 0.00244 0.00000 0.00244 2.69498 R17 1.82092 0.00225 -0.00098 0.00000 -0.00098 1.81994 R18 2.68754 0.00148 0.00277 0.00000 0.00277 2.69030 R19 1.82754 0.00091 -0.00042 0.00000 -0.00042 1.82712 A1 1.88881 0.00012 0.00131 0.00000 0.00131 1.89012 A2 1.90200 0.00016 0.00121 0.00000 0.00121 1.90321 A3 1.92563 -0.00046 -0.00321 0.00000 -0.00321 1.92243 A4 1.89656 -0.00005 0.00155 0.00000 0.00155 1.89811 A5 1.92731 0.00023 0.00031 0.00000 0.00031 1.92762 A6 1.92282 0.00001 -0.00106 0.00000 -0.00106 1.92176 A7 1.92171 0.00005 0.00007 0.00000 0.00007 1.92178 A8 1.94512 0.00043 -0.00241 0.00000 -0.00241 1.94272 A9 1.83061 -0.00136 -0.00151 0.00000 -0.00151 1.82911 A10 1.93281 -0.00059 0.00064 0.00000 0.00065 1.93346 A11 1.88341 0.00110 0.00346 0.00000 0.00346 1.88688 A12 1.94678 0.00037 -0.00020 0.00000 -0.00019 1.94658 A13 1.87076 -0.00007 0.00686 0.00000 0.00685 1.87761 A14 2.01078 0.00082 -0.00628 0.00000 -0.00627 2.00451 A15 1.95131 -0.00138 -0.00343 0.00000 -0.00341 1.94790 A16 1.91222 -0.00016 0.00375 0.00000 0.00375 1.91596 A17 1.74642 0.00141 0.00268 0.00000 0.00268 1.74909 A18 1.95139 -0.00050 -0.00163 0.00000 -0.00160 1.94979 A19 2.02437 0.00012 0.00114 0.00000 0.00114 2.02551 A20 2.16814 -0.00051 -0.00387 0.00000 -0.00387 2.16427 A21 2.06067 0.00039 0.00239 0.00000 0.00239 2.06307 A22 1.96863 -0.00015 -0.00231 0.00000 -0.00231 1.96632 A23 1.92925 0.00013 -0.00036 0.00000 -0.00035 1.92889 A24 1.93956 0.00002 -0.00101 0.00000 -0.00100 1.93855 A25 1.85647 0.00002 0.00113 0.00000 0.00113 1.85760 A26 1.88701 0.00006 0.00141 0.00000 0.00141 1.88842 A27 1.87879 -0.00008 0.00140 0.00000 0.00140 1.88019 A28 1.92009 0.00488 -0.00761 0.00000 -0.00761 1.91248 A29 1.76955 -0.00280 -0.01166 0.00000 -0.01166 1.75790 A30 1.91497 -0.00578 -0.00911 0.00000 -0.00911 1.90586 A31 1.77176 0.00032 -0.01104 0.00000 -0.01104 1.76072 D1 -1.10563 0.00034 0.00153 0.00000 0.00153 -1.10410 D2 1.04635 -0.00008 0.00073 0.00000 0.00073 1.04708 D3 -3.12779 -0.00023 -0.00173 0.00000 -0.00173 -3.12952 D4 3.09028 0.00034 0.00175 0.00000 0.00175 3.09203 D5 -1.04092 -0.00008 0.00095 0.00000 0.00095 -1.03997 D6 1.06812 -0.00024 -0.00151 0.00000 -0.00151 1.06661 D7 0.99517 0.00025 0.00030 0.00000 0.00030 0.99548 D8 -3.13603 -0.00016 -0.00050 0.00000 -0.00050 -3.13653 D9 -1.02699 -0.00032 -0.00296 0.00000 -0.00296 -1.02995 D10 1.01913 0.00060 0.02646 0.00000 0.02646 1.04559 D11 -1.11378 0.00032 0.02067 0.00000 0.02067 -1.09311 D12 2.91639 0.00159 0.03162 0.00000 0.03162 2.94801 D13 -3.11841 0.00056 0.02532 0.00000 0.02532 -3.09310 D14 1.03186 0.00028 0.01953 0.00000 0.01952 1.05138 D15 -1.22115 0.00154 0.03047 0.00000 0.03048 -1.19067 D16 -1.02048 0.00179 0.03001 0.00000 0.03001 -0.99047 D17 3.12980 0.00151 0.02422 0.00000 0.02422 -3.12917 D18 0.87678 0.00278 0.03516 0.00000 0.03517 0.91195 D19 2.80696 0.00168 0.00867 0.00000 0.00867 2.81563 D20 0.75847 0.00179 0.00773 0.00000 0.00773 0.76619 D21 -1.36827 0.00156 0.00473 0.00000 0.00473 -1.36354 D22 2.67129 0.00076 0.00723 0.00000 0.00724 2.67853 D23 -0.73688 0.00081 0.00618 0.00000 0.00618 -0.73070 D24 0.56079 0.00041 -0.00018 0.00000 -0.00018 0.56062 D25 -2.84738 0.00045 -0.00123 0.00000 -0.00123 -2.84861 D26 -1.35892 -0.00093 -0.00462 0.00000 -0.00463 -1.36355 D27 1.51609 -0.00089 -0.00568 0.00000 -0.00568 1.51041 D28 1.13893 0.00203 -0.00801 0.00000 -0.00801 1.13092 D29 3.11493 0.00218 -0.00011 0.00000 -0.00011 3.11482 D30 -1.14491 0.00254 0.00498 0.00000 0.00498 -1.13993 D31 0.74610 0.00003 0.00069 0.00000 0.00069 0.74679 D32 -1.32975 0.00002 0.00102 0.00000 0.00102 -1.32873 D33 2.86845 0.00002 0.00015 0.00000 0.00015 2.86860 D34 -2.66718 0.00004 -0.00059 0.00000 -0.00059 -2.66776 D35 1.54015 0.00002 -0.00026 0.00000 -0.00026 1.53990 D36 -0.54483 0.00002 -0.00113 0.00000 -0.00113 -0.54595 D37 1.69423 0.00287 0.01991 0.00000 0.01991 1.71414 D38 -1.57457 0.00332 0.01704 0.00000 0.01704 -1.55753 Item Value Threshold Converged? Maximum Force 0.005781 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.085939 0.001800 NO RMS Displacement 0.026909 0.001200 NO Predicted change in Energy=-1.042854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.790097 2.539892 -0.253079 2 6 0 -0.252552 2.297551 -0.060629 3 1 0 -0.498672 2.623800 0.948786 4 1 0 -0.878229 2.838834 -0.765001 5 6 0 -0.476756 0.805764 -0.204193 6 1 0 -0.277009 0.493588 -1.229737 7 6 0 0.386383 0.016847 0.780810 8 1 0 0.109845 0.333749 1.789137 9 6 0 1.850107 0.170927 0.589708 10 1 0 2.461738 0.022890 1.468419 11 6 0 2.516593 0.181425 -0.734004 12 1 0 1.975310 0.774022 -1.472255 13 1 0 2.581582 -0.833958 -1.139089 14 1 0 3.528938 0.573785 -0.659249 15 8 0 -1.864813 0.620242 0.052497 16 8 0 -2.282086 -0.641347 -0.465283 17 1 0 -2.254742 -1.180281 0.332404 18 8 0 -0.002819 -1.375245 0.833630 19 8 0 0.249187 -1.980066 -0.430276 20 1 0 -0.588702 -1.812981 -0.882890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087604 0.000000 3 H 1.764212 1.089005 0.000000 4 H 1.770521 1.086554 1.768437 0.000000 5 C 2.148139 1.515356 2.152927 2.146872 0.000000 6 H 2.505980 2.149812 3.054979 2.465284 1.090456 7 C 2.756386 2.513536 2.758213 3.457223 1.528931 8 H 3.082281 2.722036 2.514123 3.711518 2.130789 9 C 2.728718 3.060497 3.415009 4.049294 2.539210 10 H 3.477532 3.857387 3.974767 4.906433 3.470629 11 C 2.962169 3.549590 4.229516 4.311335 3.103327 12 H 2.451411 3.045849 3.924755 3.592540 2.760728 13 H 3.921390 4.359099 5.079693 5.059609 3.593905 14 H 3.395851 4.198736 4.796872 4.956285 4.038127 15 O 3.290437 2.329280 2.585327 2.561991 1.423731 16 O 4.427598 3.594423 3.980119 3.764613 2.328416 17 H 4.842883 4.032189 4.234943 4.387752 2.719108 18 O 4.139800 3.788336 4.031313 4.591342 2.461400 19 O 4.555656 4.322775 4.863814 4.960333 2.887725 20 H 4.609257 4.205423 4.800851 4.662307 2.707580 6 7 8 9 10 6 H 0.000000 7 C 2.170177 0.000000 8 H 3.047754 1.092531 0.000000 9 C 2.817643 1.484165 2.119823 0.000000 10 H 3.873284 2.186307 2.393928 1.080805 0.000000 11 C 2.854366 2.619073 3.490255 1.482069 2.208803 12 H 2.282630 2.859074 3.782920 2.151997 3.073821 13 H 3.153116 3.037891 4.005938 2.129224 2.747299 14 H 3.849301 3.501371 4.212174 2.130884 2.443230 15 O 2.044819 2.441805 2.645236 3.780358 4.591373 16 O 2.427509 3.017731 3.428492 4.341407 5.165683 17 H 3.025483 2.934234 3.163168 4.329175 4.998333 18 O 2.797355 1.446440 1.961211 2.425588 2.903752 19 O 2.652354 2.339490 3.209198 2.868812 3.537267 20 H 2.353235 2.658376 3.498021 3.471632 4.266646 11 12 13 14 15 11 C 0.000000 12 H 1.090492 0.000000 13 H 1.095135 1.750476 0.000000 14 H 1.088291 1.764889 1.763369 0.000000 15 O 4.473015 4.134617 4.827526 5.440707 0.000000 16 O 4.876114 4.598117 4.913897 5.939880 1.426121 17 H 5.075146 4.996943 5.067077 6.124629 1.863405 18 O 3.350840 3.721484 3.296019 4.301245 2.838866 19 O 3.147288 3.413242 2.693705 4.163093 3.385804 20 H 3.693600 3.689728 3.327887 4.764623 2.902410 16 17 18 19 20 16 O 0.000000 17 H 0.963069 0.000000 18 O 2.724122 2.315253 0.000000 19 O 2.863693 2.736969 1.423648 0.000000 20 H 2.101111 2.157067 1.865828 0.966870 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 0.826465 2.529438 -0.221361 2 6 0 -0.218778 2.298881 -0.028501 3 1 0 -0.456463 2.613022 0.986759 4 1 0 -0.839377 2.859680 -0.722014 5 6 0 -0.464600 0.812783 -0.193989 6 1 0 -0.273144 0.513612 -1.224976 7 6 0 0.390987 -0.003252 0.775386 8 1 0 0.122750 0.301988 1.789537 9 6 0 1.856015 0.133110 0.580850 10 1 0 2.468788 -0.037008 1.454754 11 6 0 2.517605 0.154549 -0.745185 12 1 0 1.981989 0.765982 -1.472123 13 1 0 2.566701 -0.855307 -1.166019 14 1 0 3.535673 0.531414 -0.668457 15 8 0 -1.854168 0.642912 0.065345 16 8 0 -2.291190 -0.604573 -0.470021 17 1 0 -2.268476 -1.156027 0.319209 18 8 0 -0.017668 -1.390370 0.808439 19 8 0 0.221006 -1.979196 -0.465567 20 1 0 -0.616131 -1.793392 -0.912238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836302 1.4531553 1.0023603 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 517.7348201846 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 = 517.7219642043 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001404 -0.000528 -0.001327 Ang= 0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002259 0.000793 0.002392 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837428759 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000498128 0.000393637 -0.000055214 2 6 0.000366127 0.000093213 -0.000260586 3 1 -0.000185461 0.000426022 0.000694641 4 1 -0.000425776 0.000619893 -0.000437078 5 6 -0.001059683 0.001129251 0.000029062 6 1 -0.000007574 -0.000310691 -0.000742796 7 6 -0.000329970 -0.001275653 0.000917340 8 1 -0.000206951 0.000371337 0.000664381 9 6 0.000846282 0.000130133 0.000425791 10 1 0.000502259 -0.000159452 0.000597757 11 6 0.000153872 0.000365028 0.000035458 12 1 -0.000059971 0.000293127 -0.000635703 13 1 0.000180149 -0.000772913 -0.000511124 14 1 0.000815786 0.000227912 -0.000175044 15 8 -0.000200141 -0.000618324 -0.000981787 16 8 -0.000579333 0.001244607 -0.000583136 17 1 -0.000547183 -0.001572677 0.001760804 18 8 0.000053174 -0.000116608 -0.000173641 19 8 0.000984431 -0.000807545 0.001154272 20 1 -0.000798165 0.000339705 -0.001723397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760804 RMS 0.000687583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003715725 RMS 0.000846720 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 --- 0.00333 0.00393 0.00639 0.00806 0.00841 Eigenvalues --- 0.00848 0.00909 0.01032 0.02962 0.04271 Eigenvalues --- 0.04667 0.05059 0.05655 0.05688 0.06248 Eigenvalues --- 0.07071 0.07327 0.07803 0.08471 0.11897 Eigenvalues --- 0.15557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16489 0.17500 0.19194 Eigenvalues --- 0.19991 0.20781 0.22341 0.24345 0.29233 Eigenvalues --- 0.29430 0.31662 0.32046 0.33057 0.33409 Eigenvalues --- 0.33864 0.33999 0.34121 0.34169 0.34270 Eigenvalues --- 0.34336 0.34524 0.35085 0.35882 0.38157 Eigenvalues --- 0.38916 0.41733 0.51053 0.52517 RFO step: Lambda=-8.36670076D-04 EMin= 3.33238487D-03 Quartic linear search produced a step of 0.00263. Iteration 1 RMS(Cart)= 0.06222719 RMS(Int)= 0.00335956 Iteration 2 RMS(Cart)= 0.00330369 RMS(Int)= 0.00007446 Iteration 3 RMS(Cart)= 0.00002365 RMS(Int)= 0.00007298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05527 0.00058 0.00000 -0.00142 -0.00142 2.05385 R2 2.05792 0.00081 0.00000 0.00140 0.00140 2.05932 R3 2.05329 0.00084 0.00000 0.00158 0.00159 2.05488 R4 2.86361 0.00154 0.00001 0.00960 0.00960 2.87321 R5 2.06066 0.00079 0.00000 0.00250 0.00250 2.06316 R6 2.88926 0.00233 0.00001 0.02113 0.02114 2.91041 R7 2.69046 0.00145 0.00000 -0.00357 -0.00357 2.68689 R8 2.06458 0.00077 0.00000 0.00189 0.00189 2.06647 R9 2.80467 0.00245 0.00001 0.02027 0.02028 2.82495 R10 2.73338 0.00047 0.00000 -0.00675 -0.00675 2.72662 R11 2.04243 0.00079 0.00000 0.00097 0.00098 2.04340 R12 2.80071 0.00163 0.00000 0.00802 0.00802 2.80873 R13 2.06073 0.00062 0.00000 -0.00079 -0.00079 2.05994 R14 2.06950 0.00092 0.00000 0.00153 0.00153 2.07104 R15 2.05657 0.00083 0.00000 0.00104 0.00104 2.05761 R16 2.69498 0.00020 0.00000 -0.02182 -0.02183 2.67315 R17 1.81994 0.00232 0.00000 0.00058 0.00058 1.82052 R18 2.69030 0.00073 0.00000 -0.02167 -0.02168 2.66863 R19 1.82712 0.00155 0.00000 -0.00260 -0.00260 1.82452 A1 1.89012 -0.00022 0.00000 -0.00464 -0.00465 1.88548 A2 1.90321 -0.00025 0.00000 -0.00436 -0.00440 1.89880 A3 1.92243 0.00032 0.00001 0.01122 0.01120 1.93362 A4 1.89811 -0.00024 0.00000 -0.00535 -0.00534 1.89277 A5 1.92762 0.00015 0.00000 -0.00177 -0.00177 1.92586 A6 1.92176 0.00022 0.00000 0.00450 0.00448 1.92624 A7 1.92178 -0.00011 0.00000 -0.00079 -0.00077 1.92101 A8 1.94272 0.00060 0.00000 0.00527 0.00526 1.94798 A9 1.82911 -0.00040 0.00000 0.00476 0.00474 1.83385 A10 1.93346 -0.00028 0.00000 -0.00390 -0.00390 1.92956 A11 1.88688 0.00028 -0.00001 -0.00743 -0.00743 1.87945 A12 1.94658 -0.00010 0.00000 0.00217 0.00213 1.94871 A13 1.87761 -0.00060 -0.00001 -0.02561 -0.02548 1.85213 A14 2.00451 0.00144 0.00001 0.02092 0.02072 2.02523 A15 1.94790 -0.00071 0.00001 0.01072 0.01041 1.95831 A16 1.91596 -0.00036 -0.00001 -0.01343 -0.01330 1.90267 A17 1.74909 0.00058 0.00000 -0.00183 -0.00175 1.74735 A18 1.94979 -0.00050 0.00000 0.00365 0.00323 1.95302 A19 2.02551 -0.00038 0.00000 -0.00290 -0.00293 2.02259 A20 2.16427 0.00089 0.00001 0.01284 0.01283 2.17710 A21 2.06307 -0.00049 0.00000 -0.00731 -0.00734 2.05573 A22 1.96632 0.00039 0.00000 0.00790 0.00789 1.97421 A23 1.92889 0.00018 0.00000 0.00091 0.00091 1.92980 A24 1.93855 0.00019 0.00000 0.00431 0.00430 1.94285 A25 1.85760 -0.00026 0.00000 -0.00406 -0.00406 1.85354 A26 1.88842 -0.00029 0.00000 -0.00489 -0.00492 1.88350 A27 1.88019 -0.00026 0.00000 -0.00517 -0.00517 1.87502 A28 1.91248 0.00372 0.00001 0.03657 0.03659 1.94907 A29 1.75790 0.00089 0.00002 0.04365 0.04367 1.80157 A30 1.90586 0.00021 0.00001 0.02800 0.02802 1.93387 A31 1.76072 0.00177 0.00002 0.04494 0.04496 1.80568 D1 -1.10410 0.00002 0.00000 -0.00389 -0.00390 -1.10800 D2 1.04708 0.00000 0.00000 -0.00577 -0.00579 1.04130 D3 -3.12952 -0.00004 0.00000 0.00258 0.00258 -3.12694 D4 3.09203 -0.00001 0.00000 -0.00415 -0.00415 3.08788 D5 -1.03997 -0.00002 0.00000 -0.00603 -0.00604 -1.04601 D6 1.06661 -0.00007 0.00000 0.00232 0.00233 1.06894 D7 0.99548 0.00005 0.00000 0.00074 0.00075 0.99623 D8 -3.13653 0.00004 0.00000 -0.00114 -0.00113 -3.13766 D9 -1.02995 -0.00001 0.00000 0.00721 0.00724 -1.02271 D10 1.04559 0.00024 -0.00004 0.02770 0.02765 1.07324 D11 -1.09311 0.00019 -0.00003 0.05022 0.05030 -1.04281 D12 2.94801 0.00028 -0.00005 0.01708 0.01693 2.96494 D13 -3.09310 0.00033 -0.00004 0.02763 0.02758 -3.06551 D14 1.05138 0.00028 -0.00003 0.05015 0.05023 1.10162 D15 -1.19067 0.00037 -0.00005 0.01702 0.01686 -1.17382 D16 -0.99047 0.00043 -0.00005 0.01702 0.01696 -0.97351 D17 -3.12917 0.00037 -0.00004 0.03954 0.03961 -3.08956 D18 0.91195 0.00046 -0.00006 0.00640 0.00623 0.91819 D19 2.81563 0.00039 -0.00001 -0.00606 -0.00608 2.80955 D20 0.76619 0.00058 -0.00001 -0.00409 -0.00409 0.76210 D21 -1.36354 0.00080 -0.00001 0.00438 0.00437 -1.35917 D22 2.67853 0.00007 -0.00001 -0.01962 -0.01969 2.65883 D23 -0.73070 0.00007 -0.00001 -0.00958 -0.00963 -0.74033 D24 0.56062 0.00012 0.00000 0.00937 0.00937 0.56998 D25 -2.84861 0.00011 0.00000 0.01941 0.01943 -2.82918 D26 -1.36355 -0.00012 0.00001 0.01711 0.01715 -1.34640 D27 1.51041 -0.00012 0.00001 0.02715 0.02721 1.53762 D28 1.13092 0.00131 0.00001 0.09624 0.09623 1.22715 D29 3.11482 0.00066 0.00000 0.07015 0.07015 -3.09822 D30 -1.13993 0.00036 -0.00001 0.05522 0.05524 -1.08469 D31 0.74679 0.00001 0.00000 -0.00518 -0.00518 0.74161 D32 -1.32873 -0.00004 0.00000 -0.00586 -0.00586 -1.33459 D33 2.86860 0.00004 0.00000 -0.00278 -0.00276 2.86584 D34 -2.66776 0.00003 0.00000 0.00577 0.00576 -2.66200 D35 1.53990 -0.00002 0.00000 0.00509 0.00508 1.54498 D36 -0.54595 0.00006 0.00000 0.00817 0.00818 -0.53778 D37 1.71414 0.00087 -0.00003 0.00198 0.00194 1.71608 D38 -1.55753 0.00108 -0.00003 0.12795 0.12792 -1.42961 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.293431 0.001800 NO RMS Displacement 0.063621 0.001200 NO Predicted change in Energy=-4.413408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.783129 2.536790 -0.296431 2 6 0 -0.254815 2.302330 -0.075191 3 1 0 -0.467115 2.636644 0.940048 4 1 0 -0.892669 2.855825 -0.760180 5 6 0 -0.510051 0.809031 -0.204194 6 1 0 -0.348630 0.489135 -1.235500 7 6 0 0.375891 -0.003126 0.758863 8 1 0 0.101074 0.317479 1.767575 9 6 0 1.852045 0.154247 0.583002 10 1 0 2.452274 -0.001704 1.468812 11 6 0 2.549557 0.190759 -0.728972 12 1 0 2.028407 0.791976 -1.474089 13 1 0 2.629159 -0.817564 -1.150931 14 1 0 3.560269 0.583275 -0.629129 15 8 0 -1.891630 0.643482 0.088153 16 8 0 -2.384131 -0.590536 -0.397289 17 1 0 -2.365024 -1.157158 0.381601 18 8 0 -0.013978 -1.391018 0.819043 19 8 0 0.303065 -2.053775 -0.386976 20 1 0 -0.433426 -1.826654 -0.968507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086851 0.000000 3 H 1.761238 1.089747 0.000000 4 H 1.767808 1.087393 1.766328 0.000000 5 C 2.160087 1.520437 2.156688 2.155199 0.000000 6 H 2.521036 2.154714 3.059223 2.474496 1.091780 7 C 2.780406 2.531513 2.777025 3.477115 1.540120 8 H 3.106552 2.731680 2.527086 3.717562 2.122020 9 C 2.755448 3.079989 3.415886 4.078739 2.574474 10 H 3.513699 3.875674 3.970302 4.931787 3.497373 11 C 2.968371 3.570807 4.227090 4.353444 3.165257 12 H 2.445807 3.074278 3.931728 3.647167 2.838432 13 H 3.922969 4.382722 5.088286 5.103895 3.660159 14 H 3.411659 4.221002 4.785234 5.001032 4.098663 15 O 3.299524 2.336156 2.593775 2.571391 1.421842 16 O 4.452176 3.606439 3.984735 3.772737 2.346965 17 H 4.900597 4.077952 4.278651 4.424423 2.765859 18 O 4.160209 3.807686 4.054878 4.615378 2.476554 19 O 4.616486 4.402736 4.934997 5.066876 2.981648 20 H 4.579447 4.228288 4.854353 4.709555 2.745338 6 7 8 9 10 6 H 0.000000 7 C 2.178241 0.000000 8 H 3.041408 1.093531 0.000000 9 C 2.874382 1.494899 2.120319 0.000000 10 H 3.924194 2.194402 2.391501 1.081321 0.000000 11 C 2.957210 2.641224 3.499124 1.486315 2.208339 12 H 2.408100 2.889476 3.801071 2.160885 3.077378 13 H 3.252974 3.063958 4.024576 2.134209 2.749540 14 H 3.956772 3.522876 4.216736 2.138073 2.443606 15 O 2.038806 2.451450 2.626330 3.807799 4.603476 16 O 2.451846 3.049501 3.418679 4.411446 5.217267 17 H 3.064497 2.997788 3.190159 4.420861 5.071831 18 O 2.805016 1.442867 1.957527 2.434256 2.904272 19 O 2.758820 2.350194 3.210254 2.866279 3.503433 20 H 2.332671 2.638950 3.516979 3.399195 4.195025 11 12 13 14 15 11 C 0.000000 12 H 1.090073 0.000000 13 H 1.095947 1.748128 0.000000 14 H 1.088842 1.761849 1.761133 0.000000 15 O 4.538369 4.222481 4.909941 5.499211 0.000000 16 O 5.006167 4.747771 5.074701 6.063618 1.414570 17 H 5.215684 5.152179 5.235059 6.257777 1.884812 18 O 3.386750 3.767659 3.346015 4.332468 2.863384 19 O 3.193996 3.500988 2.742728 4.197861 3.509648 20 H 3.609088 3.629526 3.229701 4.676808 3.056871 16 17 18 19 20 16 O 0.000000 17 H 0.963377 0.000000 18 O 2.781701 2.402803 0.000000 19 O 3.059771 2.917762 1.412177 0.000000 20 H 2.378976 2.449916 1.887074 0.965496 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 0.726302 2.565496 -0.229932 2 6 0 -0.306927 2.296498 -0.026650 3 1 0 -0.538554 2.595694 0.995299 4 1 0 -0.952945 2.851710 -0.702537 5 6 0 -0.519470 0.801079 -0.200650 6 1 0 -0.338938 0.515357 -1.238800 7 6 0 0.378894 -0.013763 0.748531 8 1 0 0.085222 0.270211 1.762892 9 6 0 1.851820 0.188897 0.593160 10 1 0 2.447225 0.024141 1.480630 11 6 0 2.561169 0.281998 -0.709641 12 1 0 2.031089 0.889809 -1.443016 13 1 0 2.672846 -0.711283 -1.159108 14 1 0 3.559590 0.698997 -0.587805 15 8 0 -1.898804 0.589503 0.071945 16 8 0 -2.352105 -0.643130 -0.453550 17 1 0 -2.325145 -1.231071 0.309138 18 8 0 0.026966 -1.412954 0.765157 19 8 0 0.374285 -2.032011 -0.455654 20 1 0 -0.362340 -1.808576 -1.038443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9626254 1.4089064 0.9672704 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 513.3751509269 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 = 513.3622804474 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.004558 0.003647 -0.019230 Ang= -2.30 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) = -497.835901666 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.001071278 -0.000812868 -0.000364832 2 6 -0.001472077 -0.001519713 0.000917787 3 1 -0.000195292 -0.000056983 0.000480919 4 1 -0.000486303 -0.000417083 -0.000323432 5 6 0.003691320 -0.005294070 -0.002883325 6 1 0.000902808 0.000137905 -0.001408339 7 6 0.002304399 0.003593256 0.000939584 8 1 0.000213164 -0.000764022 0.000742007 9 6 -0.002902133 0.000668501 -0.002186107 10 1 -0.000278984 -0.000318780 0.000562976 11 6 -0.001235116 -0.000711290 0.000684135 12 1 -0.001299374 0.000782035 -0.000312915 13 1 0.000020711 -0.000716751 0.000080870 14 1 0.000354094 0.000225672 0.000544884 15 8 -0.001764697 0.005873815 0.007138056 16 8 0.001971519 -0.003917393 -0.007741701 17 1 0.002709855 0.001573116 0.002446957 18 8 -0.004515438 0.001755803 0.004370481 19 8 0.005072914 -0.000563747 -0.005602143 20 1 -0.004162646 0.000482597 0.001914136 ------------------------------------------------------------------- Cartesian Forces: Max 0.007741701 RMS 0.002601046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017519184 RMS 0.002744386 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 DE= 1.53D-03 DEPred=-4.41D-04 R=-3.46D+00 Trust test=-3.46D+00 RLast= 2.35D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83981. Iteration 1 RMS(Cart)= 0.05344739 RMS(Int)= 0.00241229 Iteration 2 RMS(Cart)= 0.00212313 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 0.00092 0.00120 0.00000 0.00120 2.05505 R2 2.05932 0.00047 -0.00118 0.00000 -0.00118 2.05815 R3 2.05488 0.00028 -0.00133 0.00000 -0.00133 2.05354 R4 2.87321 -0.00288 -0.00806 0.00000 -0.00806 2.86515 R5 2.06316 0.00142 -0.00210 0.00000 -0.00210 2.06106 R6 2.91041 -0.00494 -0.01776 0.00000 -0.01776 2.89265 R7 2.68689 -0.00287 0.00300 0.00000 0.00300 2.68989 R8 2.06647 0.00041 -0.00159 0.00000 -0.00159 2.06489 R9 2.82495 -0.00521 -0.01704 0.00000 -0.01704 2.80792 R10 2.72662 -0.00061 0.00567 0.00000 0.00567 2.73229 R11 2.04340 0.00035 -0.00082 0.00000 -0.00082 2.04258 R12 2.80873 -0.00191 -0.00674 0.00000 -0.00674 2.80199 R13 2.05994 0.00127 0.00067 0.00000 0.00067 2.06060 R14 2.07104 0.00063 -0.00129 0.00000 -0.00129 2.06975 R15 2.05761 0.00046 -0.00087 0.00000 -0.00087 2.05674 R16 2.67315 0.00224 0.01833 0.00000 0.01833 2.69148 R17 1.82052 0.00111 -0.00049 0.00000 -0.00049 1.82003 R18 2.66863 0.00339 0.01820 0.00000 0.01820 2.68683 R19 1.82452 0.00213 0.00218 0.00000 0.00218 1.82670 A1 1.88548 0.00066 0.00390 0.00000 0.00390 1.88938 A2 1.89880 0.00092 0.00370 0.00000 0.00370 1.90251 A3 1.93362 -0.00132 -0.00940 0.00000 -0.00940 1.92422 A4 1.89277 0.00040 0.00449 0.00000 0.00449 1.89725 A5 1.92586 0.00009 0.00148 0.00000 0.00148 1.92734 A6 1.92624 -0.00067 -0.00376 0.00000 -0.00376 1.92248 A7 1.92101 -0.00038 0.00065 0.00000 0.00065 1.92166 A8 1.94798 0.00044 -0.00442 0.00000 -0.00441 1.94356 A9 1.83385 0.00180 -0.00398 0.00000 -0.00398 1.82987 A10 1.92956 0.00056 0.00327 0.00000 0.00327 1.93283 A11 1.87945 0.00009 0.00624 0.00000 0.00624 1.88569 A12 1.94871 -0.00248 -0.00179 0.00000 -0.00178 1.94693 A13 1.85213 0.00334 0.02140 0.00000 0.02138 1.87351 A14 2.02523 -0.00365 -0.01740 0.00000 -0.01737 2.00785 A15 1.95831 -0.00254 -0.00875 0.00000 -0.00870 1.94961 A16 1.90267 0.00038 0.01117 0.00000 0.01115 1.91382 A17 1.74735 -0.00102 0.00147 0.00000 0.00146 1.74880 A18 1.95302 0.00400 -0.00271 0.00000 -0.00265 1.95037 A19 2.02259 0.00075 0.00246 0.00000 0.00246 2.02504 A20 2.17710 -0.00268 -0.01077 0.00000 -0.01077 2.16633 A21 2.05573 0.00186 0.00616 0.00000 0.00617 2.06190 A22 1.97421 -0.00107 -0.00663 0.00000 -0.00662 1.96758 A23 1.92980 -0.00013 -0.00076 0.00000 -0.00076 1.92904 A24 1.94285 -0.00043 -0.00361 0.00000 -0.00361 1.93924 A25 1.85354 0.00062 0.00341 0.00000 0.00341 1.85695 A26 1.88350 0.00077 0.00413 0.00000 0.00413 1.88764 A27 1.87502 0.00037 0.00434 0.00000 0.00434 1.87936 A28 1.94907 -0.01752 -0.03072 0.00000 -0.03072 1.91834 A29 1.80157 -0.00637 -0.03668 0.00000 -0.03668 1.76489 A30 1.93387 -0.00426 -0.02353 0.00000 -0.02353 1.91035 A31 1.80568 -0.00618 -0.03776 0.00000 -0.03776 1.76792 D1 -1.10800 0.00011 0.00328 0.00000 0.00328 -1.10472 D2 1.04130 0.00086 0.00486 0.00000 0.00486 1.04616 D3 -3.12694 -0.00077 -0.00217 0.00000 -0.00217 -3.12911 D4 3.08788 0.00008 0.00349 0.00000 0.00349 3.09137 D5 -1.04601 0.00083 0.00507 0.00000 0.00507 -1.04094 D6 1.06894 -0.00080 -0.00196 0.00000 -0.00196 1.06698 D7 0.99623 -0.00004 -0.00063 0.00000 -0.00063 0.99559 D8 -3.13766 0.00071 0.00095 0.00000 0.00095 -3.13671 D9 -1.02271 -0.00092 -0.00608 0.00000 -0.00608 -1.02879 D10 1.07324 -0.00038 -0.02322 0.00000 -0.02322 1.05002 D11 -1.04281 -0.00105 -0.04224 0.00000 -0.04226 -1.08507 D12 2.96494 -0.00093 -0.01421 0.00000 -0.01420 2.95074 D13 -3.06551 -0.00016 -0.02316 0.00000 -0.02316 -3.08868 D14 1.10162 -0.00082 -0.04219 0.00000 -0.04220 1.05942 D15 -1.17382 -0.00071 -0.01416 0.00000 -0.01414 -1.18796 D16 -0.97351 -0.00131 -0.01424 0.00000 -0.01424 -0.98775 D17 -3.08956 -0.00198 -0.03326 0.00000 -0.03328 -3.12284 D18 0.91819 -0.00186 -0.00524 0.00000 -0.00522 0.91297 D19 2.80955 -0.00032 0.00511 0.00000 0.00511 2.81465 D20 0.76210 -0.00083 0.00344 0.00000 0.00344 0.76554 D21 -1.35917 -0.00004 -0.00367 0.00000 -0.00367 -1.36284 D22 2.65883 0.00183 0.01654 0.00000 0.01655 2.67538 D23 -0.74033 0.00180 0.00809 0.00000 0.00809 -0.73223 D24 0.56998 -0.00033 -0.00787 0.00000 -0.00787 0.56212 D25 -2.82918 -0.00037 -0.01632 0.00000 -0.01632 -2.84550 D26 -1.34640 -0.00137 -0.01440 0.00000 -0.01440 -1.36081 D27 1.53762 -0.00141 -0.02285 0.00000 -0.02286 1.51476 D28 1.22715 -0.00491 -0.08082 0.00000 -0.08082 1.14634 D29 -3.09822 -0.00254 -0.05891 0.00000 -0.05891 3.12606 D30 -1.08469 -0.00110 -0.04639 0.00000 -0.04639 -1.13108 D31 0.74161 0.00004 0.00435 0.00000 0.00435 0.74596 D32 -1.33459 0.00005 0.00492 0.00000 0.00492 -1.32967 D33 2.86584 -0.00005 0.00232 0.00000 0.00232 2.86816 D34 -2.66200 -0.00017 -0.00484 0.00000 -0.00484 -2.66684 D35 1.54498 -0.00015 -0.00427 0.00000 -0.00427 1.54071 D36 -0.53778 -0.00025 -0.00687 0.00000 -0.00687 -0.54464 D37 1.71608 -0.00270 -0.00163 0.00000 -0.00163 1.71445 D38 -1.42961 -0.00405 -0.10743 0.00000 -0.10743 -1.53703 Item Value Threshold Converged? Maximum Force 0.017519 0.000450 NO RMS Force 0.002744 0.000300 NO Maximum Displacement 0.249059 0.001800 NO RMS Displacement 0.053515 0.001200 NO Predicted change in Energy=-7.929905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.789112 2.539344 -0.260059 2 6 0 -0.252843 2.298291 -0.062967 3 1 0 -0.493563 2.625945 0.947422 4 1 0 -0.880524 2.841470 -0.764299 5 6 0 -0.482064 0.806214 -0.204156 6 1 0 -0.288434 0.492679 -1.230684 7 6 0 0.384799 0.013676 0.777449 8 1 0 0.108535 0.331265 1.785809 9 6 0 1.850511 0.168376 0.588744 10 1 0 2.460340 0.019218 1.468618 11 6 0 2.521973 0.182958 -0.733175 12 1 0 1.983842 0.776793 -1.472635 13 1 0 2.589361 -0.831356 -1.140889 14 1 0 3.534056 0.575462 -0.654451 15 8 0 -1.869165 0.623928 0.058275 16 8 0 -2.298729 -0.633495 -0.454471 17 1 0 -2.272418 -1.176959 0.340231 18 8 0 -0.004466 -1.377752 0.831613 19 8 0 0.258297 -1.992193 -0.423361 20 1 0 -0.565222 -1.814425 -0.897308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087484 0.000000 3 H 1.763736 1.089124 0.000000 4 H 1.770091 1.086689 1.768100 0.000000 5 C 2.150059 1.516170 2.153529 2.148208 0.000000 6 H 2.508397 2.150596 3.055659 2.466760 1.090668 7 C 2.760233 2.516416 2.761224 3.460411 1.530723 8 H 3.086159 2.723557 2.516142 3.712468 2.129400 9 C 2.732860 3.063554 3.415110 4.053974 2.544883 10 H 3.483154 3.860219 3.973942 4.910438 3.474950 11 C 2.962972 3.552945 4.229191 4.318060 3.113286 12 H 2.450369 3.050390 3.926013 3.601281 2.773193 13 H 3.921527 4.362881 5.081181 5.066712 3.604546 14 H 3.398102 4.202213 4.795017 4.963404 4.047867 15 O 3.291898 2.330384 2.586685 2.563500 1.423428 16 O 4.431644 3.596429 3.980940 3.765990 2.331458 17 H 4.852239 4.039631 4.242062 4.393760 2.726665 18 O 4.143085 3.791471 4.035123 4.595241 2.463863 19 O 4.565441 4.335827 4.875607 4.977695 2.902975 20 H 4.603869 4.208104 4.808851 4.668454 2.712033 6 7 8 9 10 6 H 0.000000 7 C 2.171470 0.000000 8 H 3.046780 1.092691 0.000000 9 C 2.826760 1.485885 2.119900 0.000000 10 H 3.881515 2.187606 2.393527 1.080888 0.000000 11 C 2.870859 2.622624 3.491699 1.482750 2.208733 12 H 2.302716 2.863943 3.785860 2.153424 3.074401 13 H 3.169043 3.042071 4.008958 2.130022 2.747663 14 H 3.866565 3.504820 4.212920 2.132036 2.443296 15 O 2.043858 2.443352 2.642220 3.784827 4.593404 16 O 2.431474 3.022876 3.427031 4.352871 5.174268 17 H 3.031775 2.944413 3.167550 4.343987 5.010299 18 O 2.798610 1.445867 1.960611 2.427022 2.903889 19 O 2.669320 2.341252 3.209567 2.868372 3.531905 20 H 2.347441 2.655052 3.501007 3.460580 4.256040 11 12 13 14 15 11 C 0.000000 12 H 1.090425 0.000000 13 H 1.095265 1.750101 0.000000 14 H 1.088379 1.764405 1.763012 0.000000 15 O 4.483631 4.148822 4.840899 5.450241 0.000000 16 O 4.897290 4.622336 4.940015 5.960114 1.424271 17 H 5.097819 5.021890 5.094119 6.146179 1.866898 18 O 3.356676 3.728940 3.304127 4.306341 2.842864 19 O 3.154599 3.427209 2.701156 4.168555 3.406194 20 H 3.680659 3.680101 3.313178 4.751276 2.925572 16 17 18 19 20 16 O 0.000000 17 H 0.963118 0.000000 18 O 2.733418 2.329244 0.000000 19 O 2.895758 2.766261 1.421810 0.000000 20 H 2.143769 2.202812 1.869304 0.966649 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 0.809989 2.535614 -0.222737 2 6 0 -0.233391 2.298684 -0.028203 3 1 0 -0.470237 2.610396 0.988128 4 1 0 -0.858159 2.858526 -0.718953 5 6 0 -0.473619 0.810989 -0.195007 6 1 0 -0.283783 0.514015 -1.227153 7 6 0 0.388933 -0.004780 0.771243 8 1 0 0.116469 0.297159 1.785427 9 6 0 1.855446 0.142608 0.582910 10 1 0 2.465481 -0.026267 1.459071 11 6 0 2.525040 0.175398 -0.739630 12 1 0 1.990130 0.785905 -1.467764 13 1 0 2.584478 -0.832112 -1.165068 14 1 0 3.540054 0.559158 -0.655702 15 8 0 -1.861614 0.634166 0.066434 16 8 0 -2.301031 -0.610992 -0.467459 17 1 0 -2.277479 -1.168409 0.317607 18 8 0 -0.010317 -1.394097 0.801773 19 8 0 0.246134 -1.988438 -0.464140 20 1 0 -0.576777 -1.796495 -0.933593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9800029 1.4459525 0.9965825 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 517.0087338497 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 = 516.9958648537 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000723 0.000597 -0.003208 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.003835 -0.003050 0.016022 Ang= 1.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837488980 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000591397 0.000199454 -0.000104572 2 6 0.000078079 -0.000175696 -0.000085775 3 1 -0.000186166 0.000345808 0.000659432 4 1 -0.000433882 0.000452659 -0.000418480 5 6 -0.000267434 0.000084573 -0.000385659 6 1 0.000159583 -0.000237198 -0.000861420 7 6 0.000087037 -0.000479487 0.000863682 8 1 -0.000145485 0.000179341 0.000677271 9 6 0.000204984 0.000200554 -0.000006704 10 1 0.000375975 -0.000184092 0.000595232 11 6 -0.000077872 0.000190786 0.000148288 12 1 -0.000296201 0.000371141 -0.000576973 13 1 0.000182962 -0.000739279 -0.000408399 14 1 0.000744477 0.000231093 -0.000057023 15 8 -0.000527777 0.000386162 0.000297737 16 8 0.000130808 0.000405405 -0.001719116 17 1 0.000019861 -0.001086815 0.001806842 18 8 -0.000611784 0.000096884 0.000585877 19 8 0.001382635 -0.000497286 -0.000024128 20 1 -0.001411196 0.000255994 -0.000986111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806842 RMS 0.000588167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102155 RMS 0.000524741 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 Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 ITU= 0 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00393 0.00653 0.00786 0.00838 Eigenvalues --- 0.00848 0.00940 0.02117 0.04083 0.04300 Eigenvalues --- 0.04667 0.05053 0.05668 0.05679 0.07057 Eigenvalues --- 0.07181 0.07324 0.07821 0.08685 0.15514 Eigenvalues --- 0.15633 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16121 0.16652 0.17772 0.19560 Eigenvalues --- 0.20416 0.22121 0.22437 0.26561 0.29161 Eigenvalues --- 0.29544 0.31486 0.33047 0.33370 0.33853 Eigenvalues --- 0.33991 0.34119 0.34155 0.34265 0.34329 Eigenvalues --- 0.34410 0.35053 0.35359 0.37346 0.38650 Eigenvalues --- 0.40037 0.47394 0.51149 0.52459 RFO step: Lambda=-9.78392226D-05 EMin= 3.33449847D-03 Quartic linear search produced a step of -0.05913. Iteration 1 RMS(Cart)= 0.01577724 RMS(Int)= 0.00013065 Iteration 2 RMS(Cart)= 0.00014447 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 0.00063 0.00001 0.00170 0.00171 2.05676 R2 2.05815 0.00075 -0.00001 0.00218 0.00217 2.06031 R3 2.05354 0.00075 -0.00002 0.00219 0.00217 2.05572 R4 2.86515 0.00082 -0.00009 0.00305 0.00296 2.86811 R5 2.06106 0.00091 -0.00002 0.00261 0.00258 2.06365 R6 2.89265 0.00098 -0.00020 0.00483 0.00463 2.89728 R7 2.68989 0.00047 0.00003 0.00148 0.00152 2.69141 R8 2.06489 0.00072 -0.00002 0.00211 0.00209 2.06698 R9 2.80792 0.00116 -0.00019 0.00426 0.00407 2.81198 R10 2.73229 0.00030 0.00006 0.00052 0.00058 2.73287 R11 2.04258 0.00072 -0.00001 0.00205 0.00204 2.04462 R12 2.80199 0.00103 -0.00008 0.00340 0.00332 2.80531 R13 2.06060 0.00073 0.00001 0.00203 0.00204 2.06264 R14 2.06975 0.00085 -0.00001 0.00251 0.00249 2.07225 R15 2.05674 0.00077 -0.00001 0.00224 0.00223 2.05896 R16 2.69148 0.00053 0.00021 0.00102 0.00123 2.69271 R17 1.82003 0.00210 -0.00001 0.00375 0.00375 1.82378 R18 2.68683 0.00099 0.00021 0.00152 0.00173 2.68856 R19 1.82670 0.00173 0.00002 0.00320 0.00322 1.82992 A1 1.88938 -0.00008 0.00004 -0.00047 -0.00042 1.88895 A2 1.90251 -0.00006 0.00004 -0.00057 -0.00053 1.90198 A3 1.92422 0.00005 -0.00011 0.00075 0.00064 1.92487 A4 1.89725 -0.00013 0.00005 -0.00119 -0.00114 1.89611 A5 1.92734 0.00014 0.00002 0.00081 0.00082 1.92816 A6 1.92248 0.00007 -0.00004 0.00061 0.00057 1.92305 A7 1.92166 -0.00019 0.00001 0.00052 0.00052 1.92218 A8 1.94356 0.00066 -0.00005 0.00289 0.00284 1.94641 A9 1.82987 0.00020 -0.00005 0.00080 0.00076 1.83062 A10 1.93283 -0.00013 0.00004 -0.00105 -0.00101 1.93182 A11 1.88569 0.00018 0.00007 -0.00044 -0.00038 1.88531 A12 1.94693 -0.00071 -0.00002 -0.00270 -0.00272 1.94421 A13 1.87351 0.00023 0.00024 0.00168 0.00192 1.87544 A14 2.00785 0.00045 -0.00020 0.00189 0.00169 2.00954 A15 1.94961 -0.00121 -0.00010 -0.00567 -0.00576 1.94384 A16 1.91382 -0.00025 0.00013 0.00047 0.00059 1.91441 A17 1.74880 0.00021 0.00002 0.00101 0.00103 1.74983 A18 1.95037 0.00053 -0.00003 0.00069 0.00065 1.95102 A19 2.02504 -0.00018 0.00003 -0.00093 -0.00090 2.02414 A20 2.16633 0.00028 -0.00012 0.00179 0.00167 2.16800 A21 2.06190 -0.00009 0.00007 -0.00067 -0.00060 2.06129 A22 1.96758 0.00011 -0.00007 0.00113 0.00106 1.96864 A23 1.92904 0.00016 -0.00001 0.00092 0.00091 1.92995 A24 1.93924 0.00009 -0.00004 0.00062 0.00057 1.93982 A25 1.85695 -0.00011 0.00004 -0.00068 -0.00064 1.85631 A26 1.88764 -0.00010 0.00005 -0.00075 -0.00071 1.88693 A27 1.87936 -0.00017 0.00005 -0.00143 -0.00138 1.87798 A28 1.91834 -0.00059 -0.00035 0.00046 0.00011 1.91845 A29 1.76489 -0.00019 -0.00041 0.00084 0.00043 1.76532 A30 1.91035 -0.00035 -0.00027 -0.00071 -0.00097 1.90937 A31 1.76792 0.00030 -0.00043 0.00193 0.00150 1.76942 D1 -1.10472 0.00003 0.00004 -0.00057 -0.00053 -1.10525 D2 1.04616 0.00018 0.00005 0.00047 0.00052 1.04668 D3 -3.12911 -0.00020 -0.00002 -0.00072 -0.00075 -3.12985 D4 3.09137 0.00001 0.00004 -0.00098 -0.00094 3.09043 D5 -1.04094 0.00016 0.00006 0.00006 0.00011 -1.04082 D6 1.06698 -0.00022 -0.00002 -0.00113 -0.00115 1.06583 D7 0.99559 0.00003 -0.00001 -0.00040 -0.00041 0.99518 D8 -3.13671 0.00019 0.00001 0.00063 0.00064 -3.13607 D9 -1.02879 -0.00020 -0.00007 -0.00056 -0.00063 -1.02942 D10 1.05002 0.00013 -0.00026 -0.00054 -0.00080 1.04922 D11 -1.08507 -0.00002 -0.00048 -0.00367 -0.00415 -1.08922 D12 2.95074 -0.00006 -0.00016 -0.00111 -0.00128 2.94946 D13 -3.08868 0.00026 -0.00026 0.00141 0.00115 -3.08753 D14 1.05942 0.00011 -0.00047 -0.00172 -0.00220 1.05722 D15 -1.18796 0.00007 -0.00016 0.00084 0.00068 -1.18728 D16 -0.98775 -0.00008 -0.00016 -0.00167 -0.00183 -0.98958 D17 -3.12284 -0.00023 -0.00037 -0.00480 -0.00517 -3.12802 D18 0.91297 -0.00027 -0.00006 -0.00224 -0.00230 0.91067 D19 2.81465 0.00022 0.00006 0.01704 0.01709 2.83175 D20 0.76554 0.00026 0.00004 0.01625 0.01629 0.78182 D21 -1.36284 0.00075 -0.00004 0.01955 0.01951 -1.34333 D22 2.67538 0.00044 0.00019 0.00640 0.00658 2.68196 D23 -0.73223 0.00045 0.00009 0.00710 0.00719 -0.72504 D24 0.56212 0.00001 -0.00009 0.00252 0.00243 0.56454 D25 -2.84550 0.00002 -0.00018 0.00322 0.00304 -2.84246 D26 -1.36081 -0.00039 -0.00016 0.00068 0.00052 -1.36029 D27 1.51476 -0.00038 -0.00026 0.00139 0.00113 1.51589 D28 1.14634 -0.00010 -0.00091 -0.01545 -0.01636 1.12998 D29 3.12606 -0.00018 -0.00066 -0.01510 -0.01577 3.11029 D30 -1.13108 -0.00014 -0.00052 -0.01375 -0.01428 -1.14536 D31 0.74596 -0.00001 0.00005 -0.00182 -0.00177 0.74419 D32 -1.32967 -0.00005 0.00006 -0.00233 -0.00227 -1.33194 D33 2.86816 0.00001 0.00003 -0.00154 -0.00151 2.86665 D34 -2.66684 -0.00001 -0.00005 -0.00112 -0.00118 -2.66802 D35 1.54071 -0.00005 -0.00005 -0.00164 -0.00168 1.53903 D36 -0.54464 0.00001 -0.00008 -0.00085 -0.00092 -0.54557 D37 1.71445 0.00013 -0.00002 -0.01435 -0.01437 1.70008 D38 -1.53703 0.00003 -0.00121 0.03175 0.03054 -1.50650 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.076509 0.001800 NO RMS Displacement 0.015773 0.001200 NO Predicted change in Energy=-4.931459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.784911 2.544533 -0.264308 2 6 0 -0.257445 2.299838 -0.068841 3 1 0 -0.501753 2.630263 0.941023 4 1 0 -0.885822 2.840630 -0.773171 5 6 0 -0.482011 0.805209 -0.207321 6 1 0 -0.285636 0.489139 -1.234004 7 6 0 0.384373 0.012579 0.778447 8 1 0 0.106685 0.329693 1.787764 9 6 0 1.852975 0.163152 0.591921 10 1 0 2.460968 0.008107 1.473371 11 6 0 2.529075 0.181625 -0.729559 12 1 0 1.994482 0.779695 -1.469761 13 1 0 2.596724 -0.832147 -1.142096 14 1 0 3.542932 0.572000 -0.646877 15 8 0 -1.869567 0.617954 0.053564 16 8 0 -2.288741 -0.652344 -0.437387 17 1 0 -2.248771 -1.185358 0.366180 18 8 0 -0.010671 -1.377729 0.827488 19 8 0 0.234323 -1.983463 -0.436320 20 1 0 -0.583631 -1.773938 -0.910409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088388 0.000000 3 H 1.765128 1.090272 0.000000 4 H 1.771430 1.087840 1.769244 0.000000 5 C 2.152577 1.517736 2.156364 2.150858 0.000000 6 H 2.512175 2.153376 3.059716 2.470243 1.092036 7 C 2.767410 2.522177 2.768379 3.466812 1.533174 8 H 3.094593 2.731490 2.525824 3.721325 2.133785 9 C 2.746792 3.075045 3.428302 4.066125 2.550134 10 H 3.501736 3.875592 3.992093 4.926575 3.481555 11 C 2.973534 3.562031 4.239409 4.328248 3.119011 12 H 2.455775 3.056891 3.932896 3.609548 2.779824 13 H 3.931304 4.371211 5.091977 5.074793 3.610173 14 H 3.412320 4.214548 4.808050 4.977599 4.055584 15 O 3.295300 2.332950 2.589959 2.567399 1.424232 16 O 4.438166 3.602412 3.983573 3.779127 2.332738 17 H 4.849003 4.037476 4.235738 4.400492 2.722627 18 O 4.148387 3.793257 4.039561 4.595928 2.461343 19 O 4.564591 4.327071 4.870867 4.963876 2.888298 20 H 4.575975 4.172563 4.778231 4.626488 2.675193 6 7 8 9 10 6 H 0.000000 7 C 2.173932 0.000000 8 H 3.051298 1.093797 0.000000 9 C 2.830888 1.488037 2.123041 0.000000 10 H 3.886528 2.189791 2.396854 1.081965 0.000000 11 C 2.876044 2.627243 3.496686 1.484507 2.210802 12 H 2.310615 2.869731 3.791800 2.156544 3.078146 13 H 3.172104 3.049023 4.016746 2.133213 2.750478 14 H 3.874212 3.510127 4.218291 2.134885 2.446236 15 O 2.045303 2.443805 2.645017 3.788666 4.597967 16 O 2.439265 3.010966 3.413760 4.344919 5.162066 17 H 3.036187 2.922065 3.140773 4.323628 4.983159 18 O 2.794737 1.446175 1.962445 2.429605 2.906322 19 O 2.649607 2.341443 3.211468 2.878415 3.545592 20 H 2.305436 2.642141 3.490263 3.456350 4.257661 11 12 13 14 15 11 C 0.000000 12 H 1.091502 0.000000 13 H 1.096585 1.751598 0.000000 14 H 1.089557 1.765778 1.764138 0.000000 15 O 4.489067 4.156628 4.845633 5.457827 0.000000 16 O 4.898186 4.632767 4.939303 5.962492 1.424920 17 H 5.088920 5.023675 5.087089 6.136645 1.869079 18 O 3.362483 3.735301 3.312919 4.313153 2.834996 19 O 3.168515 3.435289 2.721138 4.185884 3.381377 20 H 3.680472 3.671592 3.324952 4.754092 2.881670 16 17 18 19 20 16 O 0.000000 17 H 0.965101 0.000000 18 O 2.704754 2.293230 0.000000 19 O 2.852670 2.728870 1.422725 0.000000 20 H 2.095024 2.179174 1.872311 0.968353 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 0.839742 2.532641 -0.224150 2 6 0 -0.207264 2.305180 -0.032759 3 1 0 -0.445017 2.622267 0.982928 4 1 0 -0.824780 2.870819 -0.727109 5 6 0 -0.461384 0.818007 -0.197870 6 1 0 -0.271269 0.516521 -1.230102 7 6 0 0.389094 -0.009127 0.773293 8 1 0 0.117703 0.295324 1.788207 9 6 0 1.860397 0.115644 0.589025 10 1 0 2.465167 -0.067149 1.467369 11 6 0 2.536780 0.144352 -0.732127 12 1 0 2.014165 0.766034 -1.461348 13 1 0 2.584352 -0.863022 -1.162746 14 1 0 3.558167 0.513031 -0.642800 15 8 0 -1.852387 0.653633 0.060064 16 8 0 -2.296620 -0.599132 -0.453388 17 1 0 -2.267246 -1.147118 0.340507 18 8 0 -0.033412 -1.391993 0.797594 19 8 0 0.199584 -1.979763 -0.476920 20 1 0 -0.614041 -1.745636 -0.946928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9829630 1.4478117 0.9978939 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 517.1820872008 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 = 517.1692513741 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000330 0.000326 0.006247 Ang= -0.72 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) = -497.837487432 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000057587 -0.000111519 -0.000036790 2 6 -0.000189147 -0.000310893 0.000062910 3 1 -0.000015664 -0.000035143 -0.000009986 4 1 -0.000010360 -0.000016896 -0.000003176 5 6 0.000197985 0.000121890 0.000031777 6 1 0.000176146 0.000245354 -0.000059922 7 6 0.000366715 0.000122513 0.000206501 8 1 0.000070454 0.000089545 -0.000085466 9 6 -0.000180496 0.000146921 -0.000220752 10 1 -0.000055557 -0.000083401 -0.000005512 11 6 -0.000208607 -0.000026932 0.000124814 12 1 -0.000057336 0.000022955 0.000016793 13 1 0.000007878 -0.000047043 0.000004520 14 1 -0.000004444 -0.000009618 0.000036583 15 8 -0.000227386 0.000390918 0.000282569 16 8 -0.000555132 0.000328361 -0.000601025 17 1 -0.000002154 -0.000047426 0.000207647 18 8 -0.000083502 -0.000136979 -0.000116682 19 8 0.001414259 -0.000354347 -0.000011211 20 1 -0.000701240 -0.000288259 0.000176409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414259 RMS 0.000276179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030680 RMS 0.000490113 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 7 6 8 9 DE= 1.55D-06 DEPred=-4.93D-05 R=-3.14D-02 Trust test=-3.14D-02 RLast= 5.65D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00341 0.00393 0.00642 0.00821 0.00848 Eigenvalues --- 0.00941 0.01649 0.01910 0.03996 0.04318 Eigenvalues --- 0.04813 0.05066 0.05654 0.05670 0.06724 Eigenvalues --- 0.07050 0.07316 0.07964 0.08642 0.15424 Eigenvalues --- 0.15682 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16118 0.17012 0.17780 0.19616 Eigenvalues --- 0.20385 0.22218 0.22912 0.28092 0.29111 Eigenvalues --- 0.30748 0.31695 0.32767 0.33126 0.33500 Eigenvalues --- 0.33874 0.34027 0.34126 0.34192 0.34332 Eigenvalues --- 0.34347 0.34978 0.36142 0.37254 0.38106 Eigenvalues --- 0.40121 0.48948 0.50352 0.52494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.94696345D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46149 0.53851 Iteration 1 RMS(Cart)= 0.01752625 RMS(Int)= 0.00034504 Iteration 2 RMS(Cart)= 0.00034756 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00004 -0.00092 0.00178 0.00086 2.05761 R2 2.06031 -0.00002 -0.00117 0.00221 0.00104 2.06135 R3 2.05572 0.00000 -0.00117 0.00221 0.00104 2.05676 R4 2.86811 -0.00049 -0.00159 0.00210 0.00051 2.86861 R5 2.06365 0.00002 -0.00139 0.00284 0.00145 2.06510 R6 2.89728 0.00070 -0.00249 0.00548 0.00299 2.90027 R7 2.69141 0.00066 -0.00082 0.00165 0.00083 2.69224 R8 2.06698 -0.00007 -0.00113 0.00209 0.00096 2.06794 R9 2.81198 -0.00049 -0.00219 0.00346 0.00127 2.81325 R10 2.73287 0.00058 -0.00031 0.00055 0.00024 2.73311 R11 2.04462 -0.00002 -0.00110 0.00203 0.00093 2.04555 R12 2.80531 -0.00028 -0.00179 0.00292 0.00113 2.80644 R13 2.06264 0.00003 -0.00110 0.00215 0.00105 2.06369 R14 2.07225 0.00004 -0.00134 0.00262 0.00127 2.07352 R15 2.05896 0.00000 -0.00120 0.00225 0.00105 2.06001 R16 2.69271 0.00005 -0.00066 0.00019 -0.00047 2.69224 R17 1.82378 0.00020 -0.00202 0.00397 0.00195 1.82573 R18 2.68856 0.00025 -0.00093 0.00115 0.00021 2.68877 R19 1.82992 0.00044 -0.00173 0.00352 0.00179 1.83171 A1 1.88895 0.00009 0.00023 -0.00019 0.00004 1.88899 A2 1.90198 0.00007 0.00029 -0.00036 -0.00007 1.90190 A3 1.92487 -0.00017 -0.00035 0.00013 -0.00022 1.92465 A4 1.89611 0.00002 0.00061 -0.00106 -0.00044 1.89567 A5 1.92816 -0.00001 -0.00044 0.00081 0.00037 1.92853 A6 1.92305 0.00000 -0.00031 0.00062 0.00031 1.92336 A7 1.92218 0.00015 -0.00028 -0.00092 -0.00120 1.92098 A8 1.94641 -0.00082 -0.00153 0.00071 -0.00082 1.94558 A9 1.83062 -0.00071 -0.00041 -0.00090 -0.00131 1.82931 A10 1.93182 0.00015 0.00055 -0.00017 0.00038 1.93220 A11 1.88531 -0.00006 0.00020 0.00129 0.00149 1.88680 A12 1.94421 0.00126 0.00146 -0.00003 0.00143 1.94564 A13 1.87544 -0.00034 -0.00104 0.00115 0.00011 1.87555 A14 2.00954 -0.00081 -0.00091 -0.00012 -0.00103 2.00851 A15 1.94384 0.00203 0.00310 -0.00204 0.00107 1.94491 A16 1.91441 0.00044 -0.00032 0.00026 -0.00006 1.91435 A17 1.74983 -0.00020 -0.00055 0.00175 0.00119 1.75102 A18 1.95102 -0.00103 -0.00035 -0.00060 -0.00095 1.95007 A19 2.02414 0.00008 0.00049 -0.00085 -0.00036 2.02378 A20 2.16800 -0.00027 -0.00090 0.00096 0.00005 2.16806 A21 2.06129 0.00018 0.00032 -0.00015 0.00017 2.06147 A22 1.96864 -0.00006 -0.00057 0.00082 0.00025 1.96889 A23 1.92995 -0.00001 -0.00049 0.00094 0.00045 1.93040 A24 1.93982 -0.00003 -0.00031 0.00057 0.00026 1.94007 A25 1.85631 0.00004 0.00035 -0.00052 -0.00017 1.85613 A26 1.88693 0.00005 0.00038 -0.00053 -0.00015 1.88678 A27 1.87798 0.00002 0.00074 -0.00145 -0.00071 1.87727 A28 1.91845 0.00122 -0.00006 0.00110 0.00104 1.91950 A29 1.76532 -0.00013 -0.00023 -0.00009 -0.00032 1.76500 A30 1.90937 0.00118 0.00052 0.00060 0.00112 1.91050 A31 1.76942 -0.00045 -0.00081 0.00061 -0.00019 1.76923 D1 -1.10525 -0.00003 0.00029 -0.00002 0.00026 -1.10499 D2 1.04668 -0.00030 -0.00028 -0.00040 -0.00068 1.04600 D3 -3.12985 0.00034 0.00040 -0.00061 -0.00021 -3.13006 D4 3.09043 -0.00002 0.00050 -0.00039 0.00012 3.09055 D5 -1.04082 -0.00029 -0.00006 -0.00076 -0.00082 -1.04165 D6 1.06583 0.00035 0.00062 -0.00097 -0.00035 1.06548 D7 0.99518 -0.00005 0.00022 0.00001 0.00023 0.99541 D8 -3.13607 -0.00032 -0.00034 -0.00037 -0.00071 -3.13678 D9 -1.02942 0.00033 0.00034 -0.00058 -0.00024 -1.02966 D10 1.04922 -0.00025 0.00043 0.01363 0.01406 1.06328 D11 -1.08922 -0.00003 0.00223 0.01251 0.01474 -1.07448 D12 2.94946 0.00028 0.00069 0.01532 0.01601 2.96547 D13 -3.08753 -0.00053 -0.00062 0.01282 0.01220 -3.07532 D14 1.05722 -0.00030 0.00118 0.01171 0.01289 1.07011 D15 -1.18728 0.00000 -0.00036 0.01452 0.01415 -1.17313 D16 -0.98958 0.00034 0.00098 0.01432 0.01530 -0.97427 D17 -3.12802 0.00057 0.00279 0.01321 0.01599 -3.11203 D18 0.91067 0.00087 0.00124 0.01601 0.01725 0.92792 D19 2.83175 -0.00027 -0.00921 0.00590 -0.00330 2.82845 D20 0.78182 -0.00006 -0.00877 0.00681 -0.00196 0.77987 D21 -1.34333 -0.00100 -0.01050 0.00618 -0.00432 -1.34765 D22 2.68196 -0.00060 -0.00354 0.00721 0.00366 2.68562 D23 -0.72504 -0.00064 -0.00387 0.00697 0.00310 -0.72194 D24 0.56454 0.00007 -0.00131 0.00560 0.00429 0.56883 D25 -2.84246 0.00004 -0.00164 0.00536 0.00372 -2.83874 D26 -1.36029 0.00062 -0.00028 0.00367 0.00339 -1.35689 D27 1.51589 0.00058 -0.00061 0.00344 0.00283 1.51872 D28 1.12998 0.00030 0.00881 0.00082 0.00963 1.13961 D29 3.11029 0.00056 0.00849 0.00226 0.01075 3.12104 D30 -1.14536 0.00055 0.00769 0.00325 0.01094 -1.13442 D31 0.74419 0.00002 0.00095 -0.00197 -0.00102 0.74317 D32 -1.33194 0.00002 0.00122 -0.00250 -0.00127 -1.33322 D33 2.86665 0.00002 0.00081 -0.00166 -0.00085 2.86580 D34 -2.66802 -0.00003 0.00063 -0.00231 -0.00167 -2.66969 D35 1.53903 -0.00003 0.00091 -0.00283 -0.00192 1.53710 D36 -0.54557 -0.00003 0.00050 -0.00200 -0.00150 -0.54706 D37 1.70008 0.00006 0.00774 -0.01485 -0.00711 1.69297 D38 -1.50650 -0.00106 -0.01645 -0.04541 -0.06186 -1.56835 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.107758 0.001800 NO RMS Displacement 0.017636 0.001200 NO Predicted change in Energy=-5.898735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.795043 2.533414 -0.274742 2 6 0 -0.248796 2.297400 -0.074053 3 1 0 -0.486391 2.632952 0.936315 4 1 0 -0.876173 2.841703 -0.777417 5 6 0 -0.485470 0.803915 -0.207572 6 1 0 -0.295234 0.484576 -1.235213 7 6 0 0.381103 0.007472 0.777418 8 1 0 0.100427 0.319294 1.788107 9 6 0 1.850243 0.163552 0.594322 10 1 0 2.457298 0.002216 1.475894 11 6 0 2.528650 0.194695 -0.726411 12 1 0 1.993014 0.796820 -1.463384 13 1 0 2.601092 -0.816072 -1.147215 14 1 0 3.541580 0.588043 -0.639271 15 8 0 -1.873844 0.629786 0.060350 16 8 0 -2.308912 -0.635777 -0.428270 17 1 0 -2.263603 -1.171236 0.374630 18 8 0 -0.008549 -1.384757 0.818048 19 8 0 0.254100 -1.987599 -0.443723 20 1 0 -0.582175 -1.830961 -0.908108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088842 0.000000 3 H 1.765967 1.090821 0.000000 4 H 1.772199 1.088388 1.769854 0.000000 5 C 2.152996 1.518005 2.157280 2.151733 0.000000 6 H 2.511761 2.153318 3.060653 2.470449 1.092801 7 C 2.767448 2.523003 2.769646 3.468591 1.534756 8 H 3.104861 2.739069 2.534348 3.728030 2.135618 9 C 2.735867 3.066920 3.416835 4.060481 2.551206 10 H 3.497826 3.872099 3.984624 4.924645 3.483772 11 C 2.946015 3.544170 4.219031 4.313012 3.118535 12 H 2.421521 3.034418 3.908630 3.589476 2.778489 13 H 3.904111 4.355140 5.076359 5.060380 3.610284 14 H 3.385383 4.196227 4.784212 4.961312 4.055872 15 O 3.295307 2.332335 2.589405 2.567057 1.424670 16 O 4.438680 3.601816 3.983499 3.777237 2.333744 17 H 4.847827 4.036360 4.236251 4.399529 2.720650 18 O 4.146325 3.796293 4.047754 4.600135 2.463663 19 O 4.556394 4.330216 4.878763 4.971019 2.897461 20 H 4.620136 4.224945 4.830900 4.683728 2.728127 6 7 8 9 10 6 H 0.000000 7 C 2.176177 0.000000 8 H 3.053577 1.094305 0.000000 9 C 2.837838 1.488710 2.123967 0.000000 10 H 3.893483 2.190544 2.398512 1.082458 0.000000 11 C 2.883961 2.628405 3.497798 1.485106 2.211851 12 H 2.320698 2.870979 3.792376 2.157676 3.079986 13 H 3.176182 3.051359 4.019764 2.134570 2.751541 14 H 3.884198 3.511793 4.219707 2.136016 2.448017 15 O 2.047335 2.446681 2.641836 3.790953 4.599609 16 O 2.441567 3.017223 3.410191 4.356970 5.172005 17 H 3.034433 2.923365 3.131810 4.330548 4.987653 18 O 2.791501 1.446299 1.963844 2.429490 2.904627 19 O 2.653276 2.342568 3.213477 2.872744 3.535304 20 H 2.356066 2.673713 3.515554 3.485977 4.275792 11 12 13 14 15 11 C 0.000000 12 H 1.092057 0.000000 13 H 1.097258 1.752467 0.000000 14 H 1.090112 1.766581 1.764671 0.000000 15 O 4.493356 4.159598 4.855283 5.460589 0.000000 16 O 4.917375 4.650846 4.965634 5.980846 1.424669 17 H 5.103307 5.036897 5.109541 6.150058 1.869321 18 O 3.364134 3.737708 3.316005 4.314990 2.848124 19 O 3.164790 3.437516 2.715832 4.180872 3.410709 20 H 3.716656 3.720909 3.349680 4.788445 2.943059 16 17 18 19 20 16 O 0.000000 17 H 0.966135 0.000000 18 O 2.721387 2.308133 0.000000 19 O 2.897705 2.770375 1.422838 0.000000 20 H 2.154143 2.215368 1.872901 0.969301 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 0.838259 2.523763 -0.231209 2 6 0 -0.209307 2.299744 -0.036275 3 1 0 -0.443379 2.619845 0.979912 4 1 0 -0.827378 2.866492 -0.730085 5 6 0 -0.468155 0.812747 -0.198068 6 1 0 -0.281168 0.509890 -1.231281 7 6 0 0.384874 -0.014938 0.772887 8 1 0 0.107370 0.282081 1.788897 9 6 0 1.856466 0.122449 0.594570 10 1 0 2.459692 -0.064475 1.473714 11 6 0 2.537272 0.168128 -0.724504 12 1 0 2.011851 0.791932 -1.450721 13 1 0 2.595183 -0.835555 -1.164098 14 1 0 3.555855 0.544509 -0.628749 15 8 0 -1.859391 0.654512 0.064820 16 8 0 -2.312651 -0.594995 -0.447984 17 1 0 -2.276601 -1.146020 0.344789 18 8 0 -0.025681 -1.401671 0.786920 19 8 0 0.229814 -1.984652 -0.485607 20 1 0 -0.603310 -1.806795 -0.948009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9810717 1.4417149 0.9934395 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 516.4585036784 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 = 516.4456412626 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001325 0.000360 -0.002182 Ang= -0.30 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) = -497.837499096 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 -0.000337584 -0.000051260 0.000072777 2 6 -0.000140858 0.000029772 0.000207868 3 1 0.000081614 -0.000138119 -0.000312668 4 1 0.000169503 -0.000242624 0.000218748 5 6 0.000465557 0.000018766 -0.000051295 6 1 -0.000009103 0.000002453 0.000575353 7 6 0.000056283 0.000517773 -0.000886576 8 1 0.000089574 -0.000132150 -0.000397561 9 6 -0.000135061 0.000007957 -0.000174373 10 1 -0.000203251 -0.000028752 -0.000289092 11 6 -0.000103267 -0.000157609 -0.000032379 12 1 0.000106353 -0.000236401 0.000296394 13 1 -0.000078630 0.000319682 0.000214241 14 1 -0.000346379 -0.000104312 0.000066112 15 8 0.000353942 0.000226014 0.000183173 16 8 0.000046183 -0.000811591 0.000522756 17 1 -0.000028334 0.000508214 -0.000771273 18 8 -0.000034925 -0.000084333 0.000581703 19 8 -0.000715334 -0.000000291 -0.000574287 20 1 0.000763718 0.000356812 0.000550378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886576 RMS 0.000343793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034569 RMS 0.000309534 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 7 6 8 9 10 DE= -1.17D-05 DEPred=-5.90D-05 R= 1.98D-01 Trust test= 1.98D-01 RLast= 7.97D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00393 0.00489 0.00658 0.00835 0.00860 Eigenvalues --- 0.00957 0.01764 0.02281 0.03930 0.04352 Eigenvalues --- 0.04803 0.05073 0.05648 0.05669 0.06982 Eigenvalues --- 0.07079 0.07315 0.07968 0.08608 0.15535 Eigenvalues --- 0.15954 0.15980 0.16000 0.16000 0.16003 Eigenvalues --- 0.16035 0.16195 0.17288 0.17800 0.19489 Eigenvalues --- 0.20431 0.22253 0.24181 0.27883 0.28909 Eigenvalues --- 0.30413 0.32647 0.33176 0.33237 0.33856 Eigenvalues --- 0.33884 0.34023 0.34128 0.34280 0.34343 Eigenvalues --- 0.34375 0.34991 0.36286 0.37184 0.38085 Eigenvalues --- 0.40551 0.49082 0.51276 0.53021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.75585602D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41520 0.29490 0.28990 Iteration 1 RMS(Cart)= 0.01534357 RMS(Int)= 0.00009263 Iteration 2 RMS(Cart)= 0.00011030 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 -0.00035 -0.00100 0.00038 -0.00062 2.05699 R2 2.06135 -0.00036 -0.00124 0.00044 -0.00080 2.06055 R3 2.05676 -0.00036 -0.00124 0.00045 -0.00079 2.05597 R4 2.86861 -0.00042 -0.00116 -0.00001 -0.00117 2.86744 R5 2.06510 -0.00054 -0.00160 0.00042 -0.00117 2.06392 R6 2.90027 -0.00097 -0.00309 0.00069 -0.00240 2.89787 R7 2.69224 -0.00037 -0.00092 0.00070 -0.00022 2.69202 R8 2.06794 -0.00043 -0.00117 0.00027 -0.00089 2.06704 R9 2.81325 -0.00078 -0.00192 -0.00009 -0.00201 2.81124 R10 2.73311 -0.00025 -0.00031 0.00056 0.00026 2.73337 R11 2.04555 -0.00034 -0.00114 0.00041 -0.00073 2.04482 R12 2.80644 -0.00070 -0.00162 0.00012 -0.00150 2.80494 R13 2.06369 -0.00039 -0.00120 0.00044 -0.00077 2.06292 R14 2.07352 -0.00038 -0.00147 0.00058 -0.00089 2.07263 R15 2.06001 -0.00035 -0.00126 0.00048 -0.00078 2.05923 R16 2.69224 0.00036 -0.00008 0.00110 0.00102 2.69326 R17 1.82573 -0.00093 -0.00223 0.00102 -0.00121 1.82452 R18 2.68877 -0.00013 -0.00063 0.00121 0.00059 2.68936 R19 1.83171 -0.00087 -0.00198 0.00096 -0.00102 1.83069 A1 1.88899 0.00000 0.00010 0.00012 0.00022 1.88921 A2 1.90190 0.00003 0.00020 0.00006 0.00026 1.90216 A3 1.92465 0.00007 -0.00006 -0.00011 -0.00016 1.92448 A4 1.89567 0.00006 0.00059 -0.00020 0.00039 1.89606 A5 1.92853 -0.00003 -0.00045 0.00028 -0.00017 1.92836 A6 1.92336 -0.00012 -0.00035 -0.00015 -0.00050 1.92286 A7 1.92098 0.00013 0.00055 0.00016 0.00071 1.92169 A8 1.94558 0.00013 -0.00034 -0.00004 -0.00039 1.94520 A9 1.82931 0.00000 0.00055 -0.00115 -0.00060 1.82871 A10 1.93220 -0.00012 0.00007 -0.00009 -0.00001 1.93218 A11 1.88680 -0.00002 -0.00076 0.00081 0.00004 1.88685 A12 1.94564 -0.00012 -0.00005 0.00030 0.00025 1.94589 A13 1.87555 0.00000 -0.00062 0.00032 -0.00031 1.87524 A14 2.00851 0.00010 0.00011 -0.00045 -0.00033 2.00818 A15 1.94491 -0.00016 0.00105 0.00010 0.00115 1.94605 A16 1.91435 0.00004 -0.00014 0.00064 0.00051 1.91486 A17 1.75102 -0.00005 -0.00099 0.00038 -0.00062 1.75040 A18 1.95007 0.00006 0.00036 -0.00079 -0.00042 1.94965 A19 2.02378 0.00010 0.00047 -0.00042 0.00006 2.02383 A20 2.16806 -0.00022 -0.00052 -0.00055 -0.00107 2.16699 A21 2.06147 0.00010 0.00007 0.00000 0.00007 2.06154 A22 1.96889 -0.00006 -0.00045 -0.00001 -0.00046 1.96843 A23 1.93040 -0.00011 -0.00053 0.00009 -0.00044 1.92996 A24 1.94007 -0.00010 -0.00032 -0.00011 -0.00043 1.93964 A25 1.85613 0.00007 0.00029 0.00003 0.00032 1.85645 A26 1.88678 0.00011 0.00029 0.00020 0.00050 1.88727 A27 1.87727 0.00011 0.00081 -0.00020 0.00062 1.87789 A28 1.91950 -0.00044 -0.00064 -0.00003 -0.00067 1.91883 A29 1.76500 0.00000 0.00006 -0.00101 -0.00094 1.76406 A30 1.91050 -0.00103 -0.00038 -0.00105 -0.00142 1.90907 A31 1.76923 -0.00061 -0.00032 -0.00193 -0.00225 1.76697 D1 -1.10499 0.00001 0.00000 0.00037 0.00037 -1.10462 D2 1.04600 0.00004 0.00025 0.00034 0.00058 1.04658 D3 -3.13006 -0.00003 0.00034 -0.00003 0.00031 -3.12975 D4 3.09055 -0.00001 0.00020 0.00011 0.00031 3.09086 D5 -1.04165 0.00002 0.00045 0.00008 0.00052 -1.04112 D6 1.06548 -0.00005 0.00054 -0.00029 0.00025 1.06573 D7 0.99541 0.00002 -0.00002 0.00027 0.00026 0.99567 D8 -3.13678 0.00005 0.00023 0.00024 0.00047 -3.13631 D9 -1.02966 -0.00003 0.00032 -0.00012 0.00020 -1.02946 D10 1.06328 -0.00013 -0.00799 -0.00879 -0.01678 1.04649 D11 -1.07448 -0.00025 -0.00742 -0.00956 -0.01698 -1.09145 D12 2.96547 -0.00027 -0.00899 -0.00814 -0.01713 2.94834 D13 -3.07532 0.00004 -0.00747 -0.00868 -0.01615 -3.09148 D14 1.07011 -0.00007 -0.00690 -0.00945 -0.01635 1.05376 D15 -1.17313 -0.00010 -0.00847 -0.00803 -0.01651 -1.18963 D16 -0.97427 -0.00014 -0.00842 -0.00752 -0.01594 -0.99022 D17 -3.11203 -0.00025 -0.00785 -0.00829 -0.01614 -3.12817 D18 0.92792 -0.00028 -0.00942 -0.00687 -0.01629 0.91163 D19 2.82845 -0.00006 -0.00302 -0.00004 -0.00307 2.82538 D20 0.77987 -0.00021 -0.00358 -0.00002 -0.00360 0.77627 D21 -1.34765 0.00002 -0.00313 -0.00064 -0.00376 -1.35142 D22 2.68562 0.00005 -0.00405 0.00227 -0.00178 2.68385 D23 -0.72194 -0.00004 -0.00390 -0.00193 -0.00583 -0.72778 D24 0.56883 -0.00005 -0.00321 0.00169 -0.00153 0.56731 D25 -2.83874 -0.00013 -0.00306 -0.00252 -0.00558 -2.84432 D26 -1.35689 -0.00003 -0.00213 0.00129 -0.00084 -1.35774 D27 1.51872 -0.00012 -0.00198 -0.00291 -0.00490 1.51383 D28 1.13961 -0.00010 -0.00089 0.00506 0.00417 1.14378 D29 3.12104 -0.00019 -0.00172 0.00564 0.00393 3.12497 D30 -1.13442 -0.00015 -0.00226 0.00627 0.00401 -1.13041 D31 0.74317 0.00001 0.00111 0.00056 0.00167 0.74484 D32 -1.33322 0.00003 0.00140 0.00047 0.00188 -1.33134 D33 2.86580 0.00003 0.00093 0.00073 0.00167 2.86746 D34 -2.66969 -0.00008 0.00132 -0.00379 -0.00247 -2.67216 D35 1.53710 -0.00005 0.00161 -0.00388 -0.00227 1.53484 D36 -0.54706 -0.00006 0.00114 -0.00362 -0.00248 -0.54954 D37 1.69297 -0.00003 0.00832 0.01129 0.01962 1.71259 D38 -1.56835 0.00070 0.02732 -0.00051 0.02681 -1.54155 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.041753 0.001800 NO RMS Displacement 0.015356 0.001200 NO Predicted change in Energy=-2.886697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.785363 2.546631 -0.258440 2 6 0 -0.257357 2.301888 -0.064283 3 1 0 -0.502637 2.630250 0.946155 4 1 0 -0.885204 2.844214 -0.768109 5 6 0 -0.481799 0.807935 -0.206375 6 1 0 -0.283845 0.494603 -1.233749 7 6 0 0.384760 0.014414 0.779006 8 1 0 0.107985 0.332028 1.788454 9 6 0 1.852648 0.165312 0.590252 10 1 0 2.461977 0.008381 1.470577 11 6 0 2.525608 0.180674 -0.732648 12 1 0 1.989100 0.777182 -1.472946 13 1 0 2.592315 -0.834248 -1.143044 14 1 0 3.539839 0.571101 -0.652992 15 8 0 -1.870194 0.622767 0.053286 16 8 0 -2.293910 -0.642371 -0.447832 17 1 0 -2.266364 -1.178385 0.354731 18 8 0 -0.007962 -1.376787 0.829064 19 8 0 0.254820 -1.987288 -0.429342 20 1 0 -0.571740 -1.808867 -0.902058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088514 0.000000 3 H 1.765498 1.090398 0.000000 4 H 1.771754 1.087971 1.769418 0.000000 5 C 2.152086 1.517386 2.156291 2.150514 0.000000 6 H 2.511027 2.152820 3.059549 2.469641 1.092181 7 C 2.765664 2.521108 2.767311 3.466142 1.533485 8 H 3.090806 2.728820 2.522727 3.719344 2.133934 9 C 2.744094 3.073352 3.427820 4.064172 2.548965 10 H 3.499035 3.874370 3.992261 4.925168 3.480987 11 C 2.975076 3.562465 4.241352 4.327741 3.116876 12 H 2.460683 3.058698 3.936326 3.609853 2.776777 13 H 3.934202 4.372609 5.093744 5.075903 3.608919 14 H 3.412554 4.214368 4.810299 4.976072 4.053286 15 O 3.293996 2.331205 2.587937 2.565098 1.424553 16 O 4.437063 3.600461 3.982701 3.774030 2.333545 17 H 4.854355 4.040295 4.238658 4.398827 2.728549 18 O 4.147920 3.793800 4.039154 4.597539 2.463670 19 O 4.568053 4.335046 4.877232 4.975724 2.899240 20 H 4.607205 4.207019 4.808994 4.665551 2.709191 6 7 8 9 10 6 H 0.000000 7 C 2.174579 0.000000 8 H 3.051830 1.093832 0.000000 9 C 2.828430 1.487647 2.123047 0.000000 10 H 3.884498 2.189324 2.397305 1.082073 0.000000 11 C 2.871007 2.626018 3.496250 1.484310 2.210867 12 H 2.302900 2.868276 3.791238 2.156337 3.078798 13 H 3.169601 3.047590 4.015691 2.133200 2.749186 14 H 3.868293 3.509279 4.218463 2.134698 2.447036 15 O 2.046799 2.445726 2.647362 3.789083 4.599335 16 O 2.439412 3.018570 3.423379 4.350162 5.169355 17 H 3.041798 2.937897 3.158234 4.339038 5.001074 18 O 2.798822 1.446436 1.963140 2.428367 2.903589 19 O 2.664021 2.341752 3.212383 2.868155 3.530429 20 H 2.344968 2.658048 3.504897 3.464394 4.258547 11 12 13 14 15 11 C 0.000000 12 H 1.091651 0.000000 13 H 1.096787 1.751973 0.000000 14 H 1.089698 1.766234 1.764357 0.000000 15 O 4.487339 4.152997 4.844387 5.456185 0.000000 16 O 4.897578 4.627111 4.939163 5.962149 1.425211 17 H 5.098278 5.027288 5.095932 6.147211 1.868680 18 O 3.359108 3.731901 3.308322 4.310179 2.840414 19 O 3.154130 3.426241 2.702361 4.169739 3.400147 20 H 3.685178 3.683946 3.319518 4.757242 2.917449 16 17 18 19 20 16 O 0.000000 17 H 0.965493 0.000000 18 O 2.719446 2.316190 0.000000 19 O 2.881868 2.761424 1.423148 0.000000 20 H 2.129062 2.201994 1.871181 0.968759 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 0.808676 2.542528 -0.220546 2 6 0 -0.235822 2.302854 -0.029648 3 1 0 -0.477666 2.615807 0.986491 4 1 0 -0.859849 2.862173 -0.723502 5 6 0 -0.472357 0.813401 -0.197104 6 1 0 -0.277731 0.516145 -1.229876 7 6 0 0.388579 -0.003805 0.773740 8 1 0 0.115154 0.298670 1.788735 9 6 0 1.857482 0.138542 0.586245 10 1 0 2.466223 -0.038327 1.463190 11 6 0 2.529505 0.171181 -0.736819 12 1 0 1.997220 0.784565 -1.466295 13 1 0 2.587744 -0.837061 -1.164601 14 1 0 3.546899 0.552049 -0.651422 15 8 0 -1.861989 0.634937 0.060628 16 8 0 -2.296237 -0.617993 -0.461697 17 1 0 -2.272364 -1.167884 0.331541 18 8 0 -0.015254 -1.392470 0.800322 19 8 0 0.241632 -1.983401 -0.468599 20 1 0 -0.583840 -1.790291 -0.937426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9792206 1.4455437 0.9962863 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 516.7930337008 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 = 516.7801832082 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001762 -0.000299 -0.003824 Ang= 0.48 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) = -497.837524851 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 -0.000007643 -0.000048987 -0.000002419 2 6 0.000003856 -0.000005730 0.000009732 3 1 0.000019507 -0.000047604 -0.000076692 4 1 0.000058173 -0.000043019 0.000055558 5 6 -0.000011947 -0.000068444 0.000010515 6 1 -0.000062753 0.000010755 0.000121810 7 6 -0.000035398 -0.000042103 -0.000083045 8 1 0.000033145 -0.000038666 -0.000089128 9 6 0.000010951 0.000065969 -0.000029848 10 1 -0.000038360 -0.000026492 -0.000068163 11 6 -0.000000338 0.000038795 -0.000017908 12 1 0.000034092 -0.000033466 0.000079827 13 1 0.000009247 0.000110557 0.000063234 14 1 -0.000082504 -0.000004133 0.000001635 15 8 0.000089651 0.000070696 0.000007817 16 8 -0.000031339 -0.000185902 0.000173697 17 1 0.000075166 0.000156615 -0.000242030 18 8 0.000129200 0.000065761 0.000153648 19 8 -0.000263980 0.000012382 -0.000121788 20 1 0.000071274 0.000013017 0.000053550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263980 RMS 0.000083118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288948 RMS 0.000091189 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 7 6 8 9 10 11 DE= -2.58D-05 DEPred=-2.89D-05 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 8.4090D-02 1.8481D-01 Trust test= 8.92D-01 RLast= 6.16D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00393 0.00620 0.00647 0.00827 0.00888 Eigenvalues --- 0.01271 0.01826 0.02371 0.04013 0.04388 Eigenvalues --- 0.04915 0.05089 0.05669 0.05673 0.07051 Eigenvalues --- 0.07162 0.07314 0.08006 0.08820 0.15513 Eigenvalues --- 0.15854 0.15989 0.16000 0.16001 0.16022 Eigenvalues --- 0.16040 0.16146 0.17270 0.17726 0.19981 Eigenvalues --- 0.21209 0.22422 0.23626 0.28113 0.28782 Eigenvalues --- 0.30544 0.33001 0.33188 0.33696 0.33879 Eigenvalues --- 0.34015 0.34057 0.34165 0.34267 0.34357 Eigenvalues --- 0.34379 0.34996 0.36684 0.37744 0.38397 Eigenvalues --- 0.40359 0.50180 0.51911 0.54043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.81055396D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.47030 0.18924 0.17033 0.17012 Iteration 1 RMS(Cart)= 0.00448107 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 -0.00002 -0.00025 0.00013 -0.00012 2.05687 R2 2.06055 -0.00010 -0.00030 0.00004 -0.00026 2.06030 R3 2.05597 -0.00009 -0.00031 0.00007 -0.00024 2.05573 R4 2.86744 -0.00014 -0.00006 -0.00025 -0.00031 2.86713 R5 2.06392 -0.00013 -0.00031 -0.00007 -0.00038 2.06354 R6 2.89787 -0.00017 -0.00053 -0.00001 -0.00055 2.89732 R7 2.69202 -0.00015 -0.00042 0.00029 -0.00014 2.69188 R8 2.06704 -0.00010 -0.00021 -0.00007 -0.00028 2.06676 R9 2.81124 -0.00005 -0.00006 -0.00022 -0.00028 2.81096 R10 2.73337 -0.00007 -0.00032 0.00043 0.00011 2.73348 R11 2.04482 -0.00007 -0.00028 0.00007 -0.00020 2.04462 R12 2.80494 -0.00015 -0.00015 -0.00024 -0.00039 2.80455 R13 2.06292 -0.00010 -0.00030 0.00004 -0.00026 2.06266 R14 2.07263 -0.00013 -0.00039 0.00007 -0.00032 2.07231 R15 2.05923 -0.00008 -0.00032 0.00010 -0.00022 2.05901 R16 2.69326 0.00004 -0.00059 0.00085 0.00026 2.69352 R17 1.82452 -0.00029 -0.00066 0.00025 -0.00041 1.82411 R18 2.68936 0.00001 -0.00068 0.00091 0.00023 2.68960 R19 1.83069 -0.00009 -0.00061 0.00039 -0.00022 1.83046 A1 1.88921 0.00004 -0.00006 0.00014 0.00009 1.88930 A2 1.90216 0.00002 -0.00002 0.00007 0.00005 1.90221 A3 1.92448 -0.00007 0.00005 -0.00024 -0.00019 1.92429 A4 1.89606 0.00001 0.00014 0.00000 0.00013 1.89619 A5 1.92836 -0.00001 -0.00017 0.00012 -0.00006 1.92830 A6 1.92286 0.00001 0.00006 -0.00007 -0.00001 1.92285 A7 1.92169 0.00000 -0.00005 -0.00002 -0.00008 1.92161 A8 1.94520 -0.00011 0.00000 -0.00023 -0.00023 1.94497 A9 1.82871 0.00012 0.00064 -0.00032 0.00032 1.82903 A10 1.93218 0.00004 0.00005 -0.00010 -0.00005 1.93213 A11 1.88685 -0.00006 -0.00047 0.00031 -0.00015 1.88669 A12 1.94589 0.00001 -0.00016 0.00037 0.00021 1.94610 A13 1.87524 0.00014 -0.00020 0.00004 -0.00017 1.87508 A14 2.00818 -0.00015 0.00024 -0.00032 -0.00008 2.00809 A15 1.94605 -0.00009 0.00001 0.00043 0.00044 1.94649 A16 1.91486 -0.00008 -0.00035 -0.00031 -0.00065 1.91420 A17 1.75040 -0.00008 -0.00025 -0.00019 -0.00045 1.74996 A18 1.94965 0.00028 0.00044 0.00034 0.00078 1.95043 A19 2.02383 -0.00007 0.00025 -0.00025 0.00000 2.02383 A20 2.16699 0.00013 0.00026 0.00004 0.00031 2.16729 A21 2.06154 -0.00005 0.00001 0.00001 0.00002 2.06156 A22 1.96843 -0.00002 -0.00002 -0.00006 -0.00008 1.96834 A23 1.92996 0.00000 -0.00007 0.00003 -0.00005 1.92991 A24 1.93964 -0.00003 0.00004 -0.00021 -0.00017 1.93948 A25 1.85645 0.00003 0.00000 0.00018 0.00019 1.85663 A26 1.88727 0.00001 -0.00009 0.00011 0.00002 1.88729 A27 1.87789 0.00001 0.00015 -0.00003 0.00012 1.87801 A28 1.91883 -0.00022 -0.00002 -0.00011 -0.00013 1.91870 A29 1.76406 -0.00004 0.00054 -0.00057 -0.00003 1.76402 A30 1.90907 0.00006 0.00054 -0.00024 0.00029 1.90937 A31 1.76697 -0.00004 0.00100 -0.00100 0.00001 1.76698 D1 -1.10462 0.00001 -0.00019 -0.00003 -0.00022 -1.10484 D2 1.04658 -0.00002 -0.00017 -0.00033 -0.00050 1.04608 D3 -3.12975 0.00001 0.00004 -0.00021 -0.00017 -3.12993 D4 3.09086 0.00001 -0.00004 -0.00012 -0.00017 3.09069 D5 -1.04112 -0.00001 -0.00002 -0.00043 -0.00045 -1.04157 D6 1.06573 0.00001 0.00018 -0.00031 -0.00012 1.06560 D7 0.99567 0.00000 -0.00015 -0.00014 -0.00029 0.99538 D8 -3.13631 -0.00003 -0.00012 -0.00045 -0.00057 -3.13688 D9 -1.02946 0.00000 0.00008 -0.00033 -0.00025 -1.02970 D10 1.04649 0.00004 0.00424 -0.00039 0.00385 1.05034 D11 -1.09145 0.00015 0.00468 0.00019 0.00487 -1.08659 D12 2.94834 -0.00002 0.00384 -0.00040 0.00344 2.95178 D13 -3.09148 -0.00001 0.00421 -0.00066 0.00355 -3.08793 D14 1.05376 0.00010 0.00465 -0.00007 0.00457 1.05833 D15 -1.18963 -0.00007 0.00381 -0.00067 0.00314 -1.18649 D16 -0.99022 -0.00004 0.00355 -0.00009 0.00346 -0.98676 D17 -3.12817 0.00007 0.00398 0.00050 0.00448 -3.12368 D18 0.91163 -0.00010 0.00315 -0.00009 0.00305 0.91468 D19 2.82538 -0.00001 -0.00016 -0.00058 -0.00074 2.82464 D20 0.77627 -0.00005 -0.00020 -0.00054 -0.00074 0.77553 D21 -1.35142 -0.00007 0.00015 -0.00086 -0.00071 -1.35213 D22 2.68385 0.00003 -0.00143 0.00197 0.00054 2.68439 D23 -0.72778 0.00007 0.00081 0.00112 0.00193 -0.72584 D24 0.56731 0.00002 -0.00106 0.00238 0.00131 0.56862 D25 -2.84432 0.00007 0.00117 0.00154 0.00271 -2.84161 D26 -1.35774 0.00002 -0.00080 0.00260 0.00180 -1.35594 D27 1.51383 0.00006 0.00144 0.00175 0.00319 1.51702 D28 1.14378 -0.00022 -0.00270 -0.00256 -0.00527 1.13851 D29 3.12497 -0.00014 -0.00306 -0.00246 -0.00552 3.11945 D30 -1.13041 -0.00017 -0.00342 -0.00278 -0.00620 -1.13660 D31 0.74484 -0.00002 -0.00024 -0.00101 -0.00124 0.74360 D32 -1.33134 -0.00004 -0.00017 -0.00121 -0.00139 -1.33273 D33 2.86746 -0.00004 -0.00034 -0.00106 -0.00140 2.86607 D34 -2.67216 0.00002 0.00208 -0.00190 0.00018 -2.67199 D35 1.53484 0.00000 0.00214 -0.00211 0.00003 1.53487 D36 -0.54954 0.00000 0.00198 -0.00196 0.00002 -0.54952 D37 1.71259 -0.00014 -0.00553 0.00394 -0.00159 1.71100 D38 -1.54155 0.00003 0.00166 0.00040 0.00207 -1.53948 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013510 0.001800 NO RMS Displacement 0.004481 0.001200 NO Predicted change in Energy=-3.455108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788667 2.541321 -0.262686 2 6 0 -0.254295 2.299172 -0.066938 3 1 0 -0.497673 2.629385 0.943209 4 1 0 -0.881751 2.841657 -0.770797 5 6 0 -0.481878 0.805630 -0.206579 6 1 0 -0.285983 0.490581 -1.233609 7 6 0 0.384725 0.012217 0.778399 8 1 0 0.107328 0.329085 1.787750 9 6 0 1.852404 0.165339 0.591006 10 1 0 2.461230 0.007688 1.471418 11 6 0 2.526436 0.185627 -0.731049 12 1 0 1.989265 0.782783 -1.470139 13 1 0 2.595895 -0.827962 -1.143829 14 1 0 3.539526 0.578250 -0.649313 15 8 0 -1.870175 0.623163 0.055120 16 8 0 -2.296754 -0.641680 -0.444705 17 1 0 -2.267617 -1.177469 0.357691 18 8 0 -0.007006 -1.379333 0.828288 19 8 0 0.249630 -1.988165 -0.432333 20 1 0 -0.578569 -1.807853 -0.901200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088450 0.000000 3 H 1.765392 1.090261 0.000000 4 H 1.771631 1.087846 1.769291 0.000000 5 C 2.151757 1.517222 2.156002 2.150268 0.000000 6 H 2.510597 2.152470 3.059057 2.469148 1.091980 7 C 2.764669 2.520537 2.766832 3.465502 1.533195 8 H 3.092329 2.729813 2.524016 3.719874 2.133450 9 C 2.739638 3.069904 3.423219 4.061132 2.548526 10 H 3.496267 3.871888 3.988410 4.922848 3.480556 11 C 2.964540 3.555359 4.233241 4.321090 3.115995 12 H 2.447822 3.049913 3.926709 3.601496 2.775545 13 H 3.923590 4.366033 5.087154 5.069446 3.608288 14 H 3.401522 4.206401 4.800235 4.968447 4.052086 15 O 3.293899 2.331302 2.587931 2.565315 1.424482 16 O 4.436716 3.600410 3.982821 3.773885 2.333492 17 H 4.853364 4.039902 4.238829 4.398578 2.727626 18 O 4.146667 3.793940 4.040270 4.597718 2.463841 19 O 4.564602 4.332287 4.875689 4.972099 2.896784 20 H 4.603515 4.203427 4.805982 4.661209 2.705945 6 7 8 9 10 6 H 0.000000 7 C 2.174134 0.000000 8 H 3.051129 1.093684 0.000000 9 C 2.829789 1.487496 2.122333 0.000000 10 H 3.885555 2.189103 2.396709 1.081965 0.000000 11 C 2.873198 2.625915 3.495284 1.484103 2.210605 12 H 2.306097 2.867794 3.789640 2.155989 3.078357 13 H 3.170463 3.047972 4.015704 2.132857 2.748811 14 H 3.870867 3.508778 4.216793 2.134307 2.446582 15 O 2.046476 2.445600 2.645564 3.788716 4.598454 16 O 2.438767 3.018922 3.421382 4.351952 5.170263 17 H 3.039984 2.937221 3.155177 4.339602 5.000698 18 O 2.797468 1.446497 1.962736 2.428934 2.903383 19 O 2.659532 2.342146 3.212269 2.872923 3.535374 20 H 2.340705 2.657375 3.502487 3.468400 4.262145 11 12 13 14 15 11 C 0.000000 12 H 1.091514 0.000000 13 H 1.096620 1.751850 0.000000 14 H 1.089580 1.766040 1.764205 0.000000 15 O 4.487726 4.152971 4.846547 5.455557 0.000000 16 O 4.901998 4.631476 4.945855 5.965925 1.425350 17 H 5.101601 5.030367 5.102006 6.149758 1.868632 18 O 3.361393 3.733981 3.311850 4.311998 2.842389 19 O 3.162032 3.432423 2.712426 4.178155 3.398561 20 H 3.693774 3.691728 3.331107 4.766093 2.914212 16 17 18 19 20 16 O 0.000000 17 H 0.965276 0.000000 18 O 2.721688 2.317881 0.000000 19 O 2.880494 2.760055 1.423273 0.000000 20 H 2.126148 2.198880 1.871215 0.968640 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 0.826059 2.533419 -0.222628 2 6 0 -0.219933 2.301781 -0.030358 3 1 0 -0.458215 2.616964 0.985788 4 1 0 -0.840502 2.865228 -0.723778 5 6 0 -0.467622 0.814183 -0.196684 6 1 0 -0.276627 0.515102 -1.229395 7 6 0 0.388885 -0.008400 0.773077 8 1 0 0.116409 0.293912 1.788217 9 6 0 1.858367 0.128391 0.587184 10 1 0 2.465584 -0.053252 1.464077 11 6 0 2.531768 0.163471 -0.734883 12 1 0 2.002186 0.781000 -1.462622 13 1 0 2.587358 -0.843352 -1.165918 14 1 0 3.550086 0.540943 -0.646978 15 8 0 -1.858075 0.645652 0.062906 16 8 0 -2.301904 -0.604144 -0.459251 17 1 0 -2.279447 -1.154652 0.333336 18 8 0 -0.021448 -1.395247 0.798233 19 8 0 0.226193 -1.984641 -0.473378 20 1 0 -0.599811 -1.784822 -0.938192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799790 1.4450575 0.9960193 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 516.7908038736 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 = 516.7779498296 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000617 -0.000163 0.002802 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837528177 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 -0.000013137 0.000006810 0.000008206 2 6 -0.000001461 0.000011115 0.000005397 3 1 0.000004600 -0.000002937 0.000000867 4 1 0.000005824 0.000006801 0.000011968 5 6 -0.000006858 -0.000048746 -0.000002241 6 1 -0.000016752 -0.000001396 0.000001985 7 6 -0.000050243 -0.000074393 0.000036105 8 1 -0.000006767 0.000007704 0.000014404 9 6 -0.000004996 0.000003212 -0.000033393 10 1 -0.000003178 -0.000051576 -0.000008302 11 6 -0.000020058 0.000022020 -0.000009908 12 1 0.000002594 -0.000015191 0.000002144 13 1 0.000017361 -0.000005112 -0.000002394 14 1 0.000000135 -0.000001333 -0.000017668 15 8 0.000008962 0.000004227 -0.000007549 16 8 0.000022526 -0.000017886 0.000058996 17 1 0.000049946 0.000022796 -0.000028039 18 8 0.000009035 0.000089235 -0.000014881 19 8 0.000017002 0.000030314 -0.000004263 20 1 -0.000014534 0.000014337 -0.000011436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089235 RMS 0.000024884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172208 RMS 0.000039156 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 7 6 8 9 10 11 12 DE= -3.33D-06 DEPred=-3.46D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.4142D-01 4.9908D-02 Trust test= 9.63D-01 RLast= 1.66D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00392 0.00596 0.00731 0.00807 0.00880 Eigenvalues --- 0.01302 0.01949 0.02428 0.04029 0.04418 Eigenvalues --- 0.05006 0.05090 0.05671 0.05673 0.07069 Eigenvalues --- 0.07191 0.07299 0.08000 0.08847 0.15507 Eigenvalues --- 0.15766 0.15990 0.15998 0.16000 0.16035 Eigenvalues --- 0.16043 0.16129 0.17240 0.17882 0.19976 Eigenvalues --- 0.21819 0.23127 0.23807 0.28295 0.29234 Eigenvalues --- 0.30583 0.32978 0.33239 0.33703 0.33847 Eigenvalues --- 0.33998 0.34123 0.34208 0.34273 0.34363 Eigenvalues --- 0.34400 0.35007 0.36900 0.37635 0.38187 Eigenvalues --- 0.40741 0.49887 0.51337 0.54341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.99052185D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.57179 0.15823 0.09408 0.10060 0.07529 Iteration 1 RMS(Cart)= 0.00158467 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05687 -0.00001 -0.00006 0.00002 -0.00004 2.05684 R2 2.06030 -0.00001 -0.00002 -0.00002 -0.00004 2.06025 R3 2.05573 0.00000 -0.00003 0.00000 -0.00003 2.05570 R4 2.86713 0.00002 0.00014 -0.00015 -0.00002 2.86712 R5 2.06354 0.00000 0.00003 -0.00008 -0.00005 2.06349 R6 2.89732 -0.00004 0.00001 -0.00008 -0.00007 2.89725 R7 2.69188 -0.00008 -0.00014 0.00005 -0.00010 2.69178 R8 2.06676 0.00002 0.00003 -0.00004 -0.00001 2.06676 R9 2.81096 0.00000 0.00013 -0.00017 -0.00004 2.81092 R10 2.73348 -0.00013 -0.00020 0.00003 -0.00018 2.73330 R11 2.04462 0.00000 -0.00003 0.00001 -0.00002 2.04459 R12 2.80455 0.00000 0.00012 -0.00018 -0.00005 2.80450 R13 2.06266 -0.00002 -0.00002 -0.00005 -0.00007 2.06260 R14 2.07231 0.00001 -0.00004 0.00001 -0.00002 2.07229 R15 2.05901 0.00000 -0.00005 0.00002 -0.00003 2.05898 R16 2.69352 -0.00003 -0.00040 0.00034 -0.00005 2.69347 R17 1.82411 -0.00004 -0.00012 0.00005 -0.00007 1.82403 R18 2.68960 -0.00001 -0.00043 0.00043 0.00001 2.68960 R19 1.83046 0.00002 -0.00018 0.00019 0.00001 1.83047 A1 1.88930 -0.00001 -0.00007 0.00006 -0.00001 1.88929 A2 1.90221 -0.00001 -0.00004 0.00000 -0.00003 1.90218 A3 1.92429 0.00001 0.00012 -0.00009 0.00003 1.92432 A4 1.89619 0.00000 0.00000 -0.00001 -0.00001 1.89618 A5 1.92830 0.00000 -0.00006 0.00004 -0.00001 1.92829 A6 1.92285 0.00001 0.00004 -0.00001 0.00003 1.92289 A7 1.92161 -0.00002 0.00001 0.00007 0.00008 1.92169 A8 1.94497 0.00007 0.00013 0.00000 0.00013 1.94510 A9 1.82903 0.00004 0.00020 -0.00014 0.00006 1.82909 A10 1.93213 0.00000 0.00004 -0.00004 -0.00001 1.93212 A11 1.88669 0.00001 -0.00018 0.00017 -0.00001 1.88668 A12 1.94610 -0.00010 -0.00021 -0.00005 -0.00026 1.94584 A13 1.87508 0.00000 -0.00001 -0.00002 -0.00003 1.87505 A14 2.00809 0.00007 0.00018 -0.00008 0.00010 2.00819 A15 1.94649 -0.00008 -0.00025 0.00014 -0.00011 1.94638 A16 1.91420 0.00000 0.00011 0.00000 0.00011 1.91431 A17 1.74996 0.00003 0.00007 0.00006 0.00013 1.75009 A18 1.95043 -0.00001 -0.00010 -0.00008 -0.00018 1.95025 A19 2.02383 -0.00002 0.00012 -0.00028 -0.00017 2.02367 A20 2.16729 0.00002 0.00002 0.00002 0.00004 2.16734 A21 2.06156 -0.00001 -0.00001 -0.00009 -0.00010 2.06145 A22 1.96834 0.00001 0.00004 0.00001 0.00005 1.96839 A23 1.92991 0.00000 -0.00001 -0.00003 -0.00004 1.92987 A24 1.93948 0.00001 0.00010 -0.00009 0.00001 1.93949 A25 1.85663 0.00000 -0.00009 0.00012 0.00004 1.85667 A26 1.88729 0.00000 -0.00006 0.00008 0.00001 1.88731 A27 1.87801 -0.00001 0.00001 -0.00009 -0.00008 1.87793 A28 1.91870 -0.00017 0.00005 -0.00022 -0.00017 1.91852 A29 1.76402 -0.00003 0.00029 -0.00035 -0.00005 1.76397 A30 1.90937 -0.00011 0.00013 -0.00026 -0.00012 1.90924 A31 1.76698 -0.00001 0.00053 -0.00048 0.00004 1.76703 D1 -1.10484 0.00000 -0.00001 -0.00021 -0.00022 -1.10507 D2 1.04608 0.00003 0.00014 -0.00022 -0.00008 1.04600 D3 -3.12993 -0.00003 0.00008 -0.00037 -0.00028 -3.13021 D4 3.09069 0.00000 0.00004 -0.00026 -0.00022 3.09047 D5 -1.04157 0.00003 0.00019 -0.00027 -0.00008 -1.04165 D6 1.06560 -0.00003 0.00013 -0.00041 -0.00028 1.06532 D7 0.99538 0.00000 0.00004 -0.00027 -0.00023 0.99516 D8 -3.13688 0.00003 0.00019 -0.00028 -0.00008 -3.13696 D9 -1.02970 -0.00003 0.00014 -0.00042 -0.00028 -1.02999 D10 1.05034 0.00001 0.00047 -0.00019 0.00029 1.05063 D11 -1.08659 -0.00003 0.00022 -0.00011 0.00010 -1.08648 D12 2.95178 0.00000 0.00043 -0.00006 0.00038 2.95215 D13 -3.08793 0.00003 0.00061 -0.00013 0.00048 -3.08745 D14 1.05833 -0.00001 0.00035 -0.00006 0.00030 1.05863 D15 -1.18649 0.00003 0.00057 0.00000 0.00057 -1.18592 D16 -0.98676 -0.00002 0.00027 0.00002 0.00029 -0.98647 D17 -3.12368 -0.00006 0.00001 0.00009 0.00011 -3.12358 D18 0.91468 -0.00003 0.00023 0.00015 0.00038 0.91506 D19 2.82464 0.00001 0.00044 0.00082 0.00126 2.82590 D20 0.77553 0.00001 0.00041 0.00074 0.00114 0.77667 D21 -1.35213 0.00007 0.00061 0.00071 0.00132 -1.35080 D22 2.68439 0.00005 -0.00089 0.00194 0.00105 2.68544 D23 -0.72584 0.00003 -0.00034 0.00039 0.00005 -0.72579 D24 0.56862 0.00001 -0.00109 0.00202 0.00094 0.56956 D25 -2.84161 -0.00001 -0.00054 0.00047 -0.00006 -2.84167 D26 -1.35594 -0.00002 -0.00118 0.00199 0.00081 -1.35512 D27 1.51702 -0.00004 -0.00063 0.00044 -0.00019 1.51683 D28 1.13851 0.00000 0.00067 0.00039 0.00106 1.13957 D29 3.11945 -0.00001 0.00060 0.00046 0.00105 3.12051 D30 -1.13660 -0.00001 0.00072 0.00045 0.00118 -1.13543 D31 0.74360 0.00000 0.00039 -0.00071 -0.00032 0.74328 D32 -1.33273 -0.00001 0.00048 -0.00086 -0.00038 -1.33311 D33 2.86607 0.00001 0.00041 -0.00067 -0.00026 2.86581 D34 -2.67199 -0.00002 0.00097 -0.00232 -0.00135 -2.67333 D35 1.53487 -0.00002 0.00106 -0.00247 -0.00140 1.53346 D36 -0.54952 -0.00001 0.00099 -0.00228 -0.00129 -0.55080 D37 1.71100 -0.00008 -0.00228 -0.00484 -0.00712 1.70388 D38 -1.53948 0.00002 0.00046 -0.00022 0.00023 -1.53924 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012026 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-6.424415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788617 2.541418 -0.262897 2 6 0 -0.254403 2.299544 -0.067223 3 1 0 -0.497782 2.629924 0.942844 4 1 0 -0.881628 2.842134 -0.771183 5 6 0 -0.482364 0.806054 -0.206704 6 1 0 -0.286704 0.490792 -1.233685 7 6 0 0.383926 0.012370 0.778272 8 1 0 0.106395 0.329151 1.787610 9 6 0 1.851666 0.164999 0.591104 10 1 0 2.460227 0.006074 1.471455 11 6 0 2.525937 0.185186 -0.730800 12 1 0 1.988999 0.782312 -1.470032 13 1 0 2.595446 -0.828436 -1.143459 14 1 0 3.539047 0.577686 -0.648894 15 8 0 -1.870597 0.623859 0.055246 16 8 0 -2.296879 -0.641674 -0.443001 17 1 0 -2.261254 -1.178013 0.358719 18 8 0 -0.008048 -1.379030 0.827688 19 8 0 0.250140 -1.987768 -0.432666 20 1 0 -0.577340 -1.807146 -0.902690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088431 0.000000 3 H 1.765352 1.090238 0.000000 4 H 1.771581 1.087830 1.769253 0.000000 5 C 2.151753 1.517213 2.155968 2.150273 0.000000 6 H 2.510739 2.152501 3.059038 2.469140 1.091953 7 C 2.764759 2.520614 2.766963 3.465545 1.533157 8 H 3.092593 2.730024 2.524325 3.720040 2.133392 9 C 2.739847 3.070050 3.423373 4.061253 2.548558 10 H 3.497175 3.872565 3.989215 4.923480 3.480665 11 C 2.964632 3.555438 4.233285 4.321169 3.116092 12 H 2.447968 3.050036 3.926795 3.601632 2.775644 13 H 3.923766 4.366255 5.087334 5.069686 3.608598 14 H 3.401486 4.206353 4.800136 4.968405 4.052090 15 O 3.293883 2.331309 2.587807 2.565500 1.424430 16 O 4.436756 3.600512 3.982546 3.774595 2.333285 17 H 4.849977 4.037608 4.236911 4.397912 2.724091 18 O 4.146561 3.793873 4.040398 4.597582 2.463643 19 O 4.564242 4.332339 4.875909 4.972268 2.897078 20 H 4.602736 4.203236 4.806236 4.661082 2.705961 6 7 8 9 10 6 H 0.000000 7 C 2.174075 0.000000 8 H 3.051045 1.093681 0.000000 9 C 2.829951 1.487477 2.122391 0.000000 10 H 3.885662 2.188965 2.396843 1.081953 0.000000 11 C 2.873541 2.625904 3.495325 1.484075 2.210503 12 H 2.306441 2.867741 3.789694 2.155973 3.078465 13 H 3.171008 3.048085 4.015787 2.132799 2.748175 14 H 3.871163 3.508728 4.216802 2.134282 2.446727 15 O 2.046403 2.445313 2.645077 3.788527 4.598189 16 O 2.438947 3.017615 3.419628 4.350922 5.168634 17 H 3.036364 2.930872 3.149450 4.332873 4.993258 18 O 2.796988 1.446403 1.962761 2.428690 2.902643 19 O 2.659529 2.341969 3.212227 2.871829 3.533493 20 H 2.339774 2.657123 3.502709 3.467109 4.260416 11 12 13 14 15 11 C 0.000000 12 H 1.091479 0.000000 13 H 1.096608 1.751838 0.000000 14 H 1.089567 1.766010 1.764131 0.000000 15 O 4.487740 4.153078 4.846812 5.455474 0.000000 16 O 4.901641 4.631552 4.945742 5.965506 1.425322 17 H 5.095347 5.025122 5.095711 6.143391 1.868542 18 O 3.361063 3.733513 3.311610 4.311719 2.842062 19 O 3.160676 3.431196 2.711040 4.176748 3.399438 20 H 3.691783 3.689616 3.329026 4.764082 2.915465 16 17 18 19 20 16 O 0.000000 17 H 0.965238 0.000000 18 O 2.719759 2.310254 0.000000 19 O 2.880864 2.754830 1.423277 0.000000 20 H 2.127545 2.196025 1.871252 0.968643 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 0.824291 2.534046 -0.222659 2 6 0 -0.221621 2.301832 -0.030759 3 1 0 -0.460450 2.616981 0.985243 4 1 0 -0.842218 2.864881 -0.724451 5 6 0 -0.468428 0.814088 -0.197005 6 1 0 -0.277131 0.514958 -1.229618 7 6 0 0.388156 -0.008071 0.772989 8 1 0 0.115007 0.293926 1.788038 9 6 0 1.857633 0.129420 0.587733 10 1 0 2.464466 -0.053003 1.464715 11 6 0 2.531622 0.164952 -0.733991 12 1 0 2.001978 0.782023 -1.462021 13 1 0 2.588205 -0.841858 -1.164897 14 1 0 3.549626 0.543127 -0.645624 15 8 0 -1.858750 0.644688 0.062441 16 8 0 -2.301122 -0.606188 -0.458286 17 1 0 -2.271962 -1.157302 0.333614 18 8 0 -0.021297 -1.395092 0.797548 19 8 0 0.228742 -1.984205 -0.473729 20 1 0 -0.596569 -1.784734 -0.939929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9802258 1.4455021 0.9961533 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 516.8359961177 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 = 516.8231419278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000105 -0.000380 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837528449 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000000718 0.000009349 0.000004306 2 6 0.000011781 -0.000000730 0.000006438 3 1 0.000000847 -0.000000325 0.000014637 4 1 -0.000004130 0.000007055 0.000004906 5 6 -0.000019738 -0.000010992 0.000009892 6 1 -0.000005865 0.000001933 -0.000023716 7 6 0.000002605 0.000014606 0.000018765 8 1 -0.000003868 0.000004344 0.000019727 9 6 0.000005428 -0.000006944 -0.000010893 10 1 0.000008732 -0.000041352 0.000003491 11 6 -0.000012309 0.000027053 -0.000014033 12 1 -0.000008089 -0.000005292 -0.000008395 13 1 0.000017797 -0.000010318 -0.000004587 14 1 0.000009557 0.000008261 -0.000013262 15 8 0.000004682 -0.000027481 -0.000013446 16 8 0.000019637 0.000026468 -0.000008851 17 1 -0.000025791 -0.000015121 0.000032422 18 8 0.000031289 0.000002807 0.000016913 19 8 -0.000023448 0.000020148 -0.000005753 20 1 -0.000009833 -0.000003471 -0.000028559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041352 RMS 0.000015313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048845 RMS 0.000014490 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 7 6 8 9 10 11 12 13 DE= -2.72D-07 DEPred=-6.42D-07 R= 4.23D-01 Trust test= 4.23D-01 RLast= 8.33D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00391 0.00558 0.00638 0.00880 0.01236 Eigenvalues --- 0.01467 0.02036 0.02547 0.03969 0.04441 Eigenvalues --- 0.05023 0.05091 0.05672 0.05682 0.07068 Eigenvalues --- 0.07211 0.07282 0.08010 0.08813 0.15507 Eigenvalues --- 0.15938 0.15984 0.16000 0.16002 0.16036 Eigenvalues --- 0.16075 0.16418 0.17261 0.17855 0.19936 Eigenvalues --- 0.21740 0.22966 0.23906 0.28196 0.29350 Eigenvalues --- 0.30513 0.32990 0.33224 0.33705 0.33847 Eigenvalues --- 0.33994 0.34120 0.34269 0.34354 0.34388 Eigenvalues --- 0.34677 0.35091 0.37154 0.37652 0.38593 Eigenvalues --- 0.40405 0.50540 0.52325 0.55617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.23319053D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70260 0.25789 -0.00272 0.01356 0.02866 Iteration 1 RMS(Cart)= 0.00067935 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00000 0.00002 -0.00002 0.00000 2.05683 R2 2.06025 0.00001 0.00003 -0.00002 0.00001 2.06026 R3 2.05570 0.00001 0.00002 -0.00001 0.00002 2.05572 R4 2.86712 0.00002 0.00005 -0.00005 0.00000 2.86711 R5 2.06349 0.00002 0.00004 0.00001 0.00005 2.06354 R6 2.89725 0.00002 0.00006 0.00005 0.00010 2.89735 R7 2.69178 0.00000 0.00002 -0.00003 -0.00001 2.69177 R8 2.06676 0.00002 0.00002 0.00003 0.00005 2.06681 R9 2.81092 0.00002 0.00007 -0.00003 0.00004 2.81096 R10 2.73330 -0.00002 0.00003 -0.00016 -0.00013 2.73317 R11 2.04459 0.00002 0.00002 0.00001 0.00003 2.04463 R12 2.80450 0.00002 0.00006 -0.00005 0.00001 2.80451 R13 2.06260 0.00000 0.00003 -0.00005 -0.00002 2.06258 R14 2.07229 0.00001 0.00002 0.00001 0.00003 2.07232 R15 2.05898 0.00001 0.00002 0.00001 0.00003 2.05901 R16 2.69347 -0.00001 -0.00002 -0.00005 -0.00007 2.69340 R17 1.82403 0.00003 0.00003 0.00000 0.00004 1.82407 R18 2.68960 0.00001 -0.00004 0.00003 -0.00001 2.68959 R19 1.83047 0.00002 0.00000 0.00006 0.00006 1.83053 A1 1.88929 0.00000 -0.00001 0.00001 0.00000 1.88929 A2 1.90218 -0.00001 0.00000 -0.00004 -0.00004 1.90214 A3 1.92432 0.00001 0.00001 0.00005 0.00006 1.92437 A4 1.89618 0.00000 -0.00001 -0.00002 -0.00003 1.89615 A5 1.92829 0.00000 0.00000 -0.00001 -0.00001 1.92828 A6 1.92289 0.00000 0.00000 0.00001 0.00001 1.92290 A7 1.92169 0.00000 -0.00002 -0.00001 -0.00003 1.92167 A8 1.94510 0.00000 0.00001 -0.00002 -0.00001 1.94509 A9 1.82909 0.00000 0.00003 -0.00012 -0.00008 1.82901 A10 1.93212 0.00000 -0.00001 0.00003 0.00002 1.93214 A11 1.88668 0.00000 -0.00004 0.00002 -0.00001 1.88667 A12 1.94584 0.00001 0.00002 0.00009 0.00010 1.94595 A13 1.87505 0.00001 0.00003 0.00005 0.00008 1.87512 A14 2.00819 0.00002 0.00002 0.00001 0.00002 2.00822 A15 1.94638 -0.00003 -0.00006 0.00000 -0.00006 1.94632 A16 1.91431 -0.00001 -0.00003 0.00009 0.00006 1.91437 A17 1.75009 0.00001 -0.00003 0.00013 0.00010 1.75019 A18 1.95025 0.00000 0.00007 -0.00025 -0.00018 1.95007 A19 2.02367 -0.00002 0.00006 -0.00021 -0.00016 2.02351 A20 2.16734 0.00003 0.00002 0.00007 0.00009 2.16742 A21 2.06145 -0.00001 0.00002 -0.00010 -0.00008 2.06137 A22 1.96839 0.00000 0.00000 0.00006 0.00006 1.96845 A23 1.92987 0.00000 0.00002 -0.00004 -0.00002 1.92985 A24 1.93949 0.00001 0.00001 0.00001 0.00002 1.93951 A25 1.85667 0.00000 -0.00003 0.00007 0.00005 1.85672 A26 1.88731 0.00000 -0.00002 0.00004 0.00002 1.88733 A27 1.87793 -0.00001 0.00001 -0.00014 -0.00013 1.87780 A28 1.91852 0.00004 0.00006 0.00009 0.00015 1.91867 A29 1.76397 0.00001 0.00007 -0.00003 0.00003 1.76400 A30 1.90924 -0.00003 0.00005 -0.00018 -0.00013 1.90911 A31 1.76703 0.00004 0.00009 -0.00003 0.00006 1.76709 D1 -1.10507 0.00000 0.00005 -0.00018 -0.00013 -1.10520 D2 1.04600 0.00000 0.00004 -0.00017 -0.00013 1.04587 D3 -3.13021 0.00001 0.00008 -0.00014 -0.00006 -3.13027 D4 3.09047 0.00000 0.00006 -0.00022 -0.00016 3.09030 D5 -1.04165 0.00000 0.00004 -0.00021 -0.00016 -1.04182 D6 1.06532 0.00000 0.00009 -0.00018 -0.00009 1.06523 D7 0.99516 0.00000 0.00006 -0.00019 -0.00013 0.99503 D8 -3.13696 0.00000 0.00005 -0.00018 -0.00013 -3.13709 D9 -1.02999 0.00001 0.00009 -0.00015 -0.00006 -1.03005 D10 1.05063 0.00000 0.00007 -0.00024 -0.00017 1.05046 D11 -1.08648 -0.00001 0.00007 -0.00039 -0.00032 -1.08680 D12 2.95215 0.00000 0.00002 -0.00005 -0.00003 2.95212 D13 -3.08745 0.00000 0.00005 -0.00024 -0.00019 -3.08764 D14 1.05863 -0.00001 0.00005 -0.00039 -0.00034 1.05829 D15 -1.18592 0.00000 0.00000 -0.00006 -0.00006 -1.18598 D16 -0.98647 0.00000 0.00001 -0.00014 -0.00012 -0.98659 D17 -3.12358 -0.00001 0.00001 -0.00029 -0.00027 -3.12385 D18 0.91506 0.00000 -0.00004 0.00005 0.00001 0.91507 D19 2.82590 0.00001 -0.00012 0.00021 0.00009 2.82599 D20 0.77667 0.00001 -0.00010 0.00027 0.00017 0.77684 D21 -1.35080 0.00001 -0.00008 0.00017 0.00009 -1.35072 D22 2.68544 0.00002 -0.00036 0.00175 0.00139 2.68683 D23 -0.72579 0.00002 0.00007 0.00067 0.00074 -0.72505 D24 0.56956 0.00000 -0.00039 0.00162 0.00123 0.57079 D25 -2.84167 0.00000 0.00004 0.00054 0.00058 -2.84110 D26 -1.35512 0.00000 -0.00037 0.00154 0.00116 -1.35396 D27 1.51683 0.00000 0.00006 0.00046 0.00051 1.51734 D28 1.13957 -0.00002 -0.00056 -0.00047 -0.00103 1.13854 D29 3.12051 -0.00002 -0.00057 -0.00035 -0.00092 3.11959 D30 -1.13543 -0.00002 -0.00059 -0.00027 -0.00086 -1.13629 D31 0.74328 -0.00001 0.00010 -0.00127 -0.00117 0.74211 D32 -1.33311 -0.00002 0.00012 -0.00138 -0.00125 -1.33436 D33 2.86581 -0.00001 0.00009 -0.00118 -0.00109 2.86472 D34 -2.67333 -0.00001 0.00055 -0.00239 -0.00184 -2.67518 D35 1.53346 -0.00002 0.00057 -0.00250 -0.00193 1.53153 D36 -0.55080 -0.00001 0.00053 -0.00229 -0.00177 -0.55257 D37 1.70388 0.00005 0.00156 0.00014 0.00169 1.70557 D38 -1.53924 0.00000 0.00049 -0.00048 0.00001 -1.53923 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002797 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-1.838711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788599 2.541436 -0.262808 2 6 0 -0.254423 2.299384 -0.067371 3 1 0 -0.498123 2.629826 0.942602 4 1 0 -0.881550 2.841840 -0.771534 5 6 0 -0.482156 0.805851 -0.206766 6 1 0 -0.286325 0.490561 -1.233732 7 6 0 0.384173 0.012346 0.778406 8 1 0 0.106652 0.329248 1.787737 9 6 0 1.851936 0.164825 0.591147 10 1 0 2.460485 0.004736 1.471318 11 6 0 2.526181 0.185538 -0.730768 12 1 0 1.988760 0.782133 -1.470066 13 1 0 2.596646 -0.828079 -1.143325 14 1 0 3.538991 0.578863 -0.648897 15 8 0 -1.870416 0.623608 0.054966 16 8 0 -2.296700 -0.641978 -0.443039 17 1 0 -2.262734 -1.177791 0.359128 18 8 0 -0.007674 -1.379016 0.827861 19 8 0 0.249489 -1.987298 -0.432915 20 1 0 -0.578409 -1.806598 -0.902238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088430 0.000000 3 H 1.765356 1.090242 0.000000 4 H 1.771565 1.087838 1.769245 0.000000 5 C 2.151793 1.517212 2.155965 2.150286 0.000000 6 H 2.510825 2.152499 3.059043 2.469095 1.091978 7 C 2.764776 2.520652 2.767058 3.465603 1.533212 8 H 3.092502 2.730062 2.524415 3.720153 2.133515 9 C 2.740111 3.070299 3.423818 4.061436 2.548640 10 H 3.498178 3.873461 3.990489 4.924301 3.480932 11 C 2.964530 3.555306 4.233336 4.320907 3.116000 12 H 2.448061 3.049831 3.926770 3.601253 2.775232 13 H 3.924025 4.366611 5.087808 5.069949 3.609140 14 H 3.400796 4.205752 4.799751 4.967624 4.051743 15 O 3.293843 2.331227 2.587662 2.565445 1.424423 16 O 4.436855 3.600504 3.982409 3.774593 2.333368 17 H 4.850782 4.038064 4.237009 4.398125 2.724983 18 O 4.146511 3.793804 4.040361 4.597537 2.463580 19 O 4.563882 4.331650 4.875327 4.971367 2.896227 20 H 4.602498 4.202506 4.805387 4.660146 2.705150 6 7 8 9 10 6 H 0.000000 7 C 2.174156 0.000000 8 H 3.051185 1.093707 0.000000 9 C 2.829920 1.487497 2.122470 0.000000 10 H 3.885651 2.188894 2.397073 1.081971 0.000000 11 C 2.873361 2.625986 3.495375 1.484081 2.210472 12 H 2.305836 2.867559 3.789553 2.156012 3.078734 13 H 3.171515 3.048672 4.016292 2.132802 2.747449 14 H 3.870771 3.508705 4.216686 2.134312 2.447061 15 O 2.046408 2.445440 2.645362 3.788651 4.598452 16 O 2.439149 3.017805 3.419904 4.351053 5.168541 17 H 3.037563 2.932292 3.150568 4.334393 4.994410 18 O 2.796985 1.446333 1.962803 2.428504 2.901830 19 O 2.658607 2.341798 3.212178 2.871964 3.533102 20 H 2.339261 2.657007 3.502444 3.467461 4.260232 11 12 13 14 15 11 C 0.000000 12 H 1.091470 0.000000 13 H 1.096625 1.751875 0.000000 14 H 1.089583 1.766027 1.764074 0.000000 15 O 4.487688 4.152600 4.847467 5.455190 0.000000 16 O 4.901812 4.631204 4.946703 5.965578 1.425285 17 H 5.097082 5.026176 5.098356 6.145076 1.868547 18 O 3.361187 3.733200 3.312339 4.311953 2.842125 19 O 3.161212 3.430815 2.712493 4.177637 3.398361 20 H 3.692762 3.689758 3.331156 4.765248 2.914005 16 17 18 19 20 16 O 0.000000 17 H 0.965257 0.000000 18 O 2.719936 2.312032 0.000000 19 O 2.879769 2.755703 1.423270 0.000000 20 H 2.125965 2.196222 1.871311 0.968675 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 0.825383 2.533721 -0.222295 2 6 0 -0.220630 2.301804 -0.030586 3 1 0 -0.459556 2.617015 0.985379 4 1 0 -0.840916 2.865096 -0.724372 5 6 0 -0.467925 0.814149 -0.196903 6 1 0 -0.276673 0.515020 -1.229550 7 6 0 0.388382 -0.008353 0.773132 8 1 0 0.115461 0.293774 1.788232 9 6 0 1.857932 0.128316 0.587691 10 1 0 2.464715 -0.055657 1.464406 11 6 0 2.531822 0.164211 -0.734080 12 1 0 2.001927 0.781094 -1.462073 13 1 0 2.588855 -0.842585 -1.165006 14 1 0 3.549721 0.542724 -0.645762 15 8 0 -1.858335 0.645333 0.062405 16 8 0 -2.301340 -0.605330 -0.458195 17 1 0 -2.274034 -1.156013 0.334095 18 8 0 -0.021597 -1.395147 0.797596 19 8 0 0.227052 -1.983753 -0.474180 20 1 0 -0.598615 -1.783767 -0.939594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804847 1.4454155 0.9962151 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 516.8421605671 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 = 516.8293070350 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 -0.000034 0.000226 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837528751 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000002490 0.000002749 0.000005304 2 6 0.000003597 0.000010577 0.000005391 3 1 0.000003135 -0.000001634 0.000013028 4 1 -0.000002135 0.000003668 0.000007466 5 6 0.000006032 -0.000012415 0.000010132 6 1 -0.000004114 0.000004401 -0.000001477 7 6 -0.000011687 0.000028286 -0.000011270 8 1 0.000001871 0.000001755 0.000005033 9 6 0.000005075 0.000002770 -0.000004421 10 1 0.000007537 -0.000033523 -0.000003135 11 6 -0.000010183 0.000018042 -0.000017612 12 1 -0.000005176 -0.000006971 -0.000003949 13 1 0.000008503 -0.000007446 -0.000003434 14 1 0.000005309 0.000009396 -0.000009594 15 8 -0.000006580 0.000007020 0.000013930 16 8 0.000003580 -0.000003758 0.000000505 17 1 -0.000005548 -0.000004189 0.000009452 18 8 -0.000008536 -0.000009663 -0.000000610 19 8 -0.000000465 -0.000008219 -0.000015616 20 1 0.000007294 -0.000000846 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033523 RMS 0.000009385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018792 RMS 0.000007187 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 7 6 8 9 10 11 12 13 14 DE= -3.02D-07 DEPred=-1.84D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.16D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00237 0.00396 0.00638 0.00891 0.01237 Eigenvalues --- 0.01466 0.02387 0.02560 0.04317 0.04475 Eigenvalues --- 0.05062 0.05209 0.05672 0.05688 0.07065 Eigenvalues --- 0.07245 0.07424 0.08015 0.08919 0.15522 Eigenvalues --- 0.15968 0.15977 0.16001 0.16010 0.16036 Eigenvalues --- 0.16090 0.16659 0.17263 0.17874 0.19961 Eigenvalues --- 0.21573 0.23472 0.24188 0.28494 0.29701 Eigenvalues --- 0.30678 0.32999 0.33327 0.33650 0.33847 Eigenvalues --- 0.33990 0.34117 0.34249 0.34345 0.34387 Eigenvalues --- 0.34683 0.35101 0.36738 0.37428 0.38607 Eigenvalues --- 0.42465 0.50604 0.52275 0.57050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.05826837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66433 -0.47322 -0.20196 0.00822 0.00264 Iteration 1 RMS(Cart)= 0.00104512 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R2 2.06026 0.00000 0.00000 0.00001 0.00001 2.06027 R3 2.05572 0.00000 0.00001 0.00001 0.00002 2.05573 R4 2.86711 0.00002 0.00000 0.00001 0.00002 2.86713 R5 2.06354 0.00000 0.00003 0.00000 0.00002 2.06356 R6 2.89735 -0.00001 0.00007 -0.00006 0.00000 2.89735 R7 2.69177 0.00001 -0.00003 0.00001 -0.00001 2.69175 R8 2.06681 0.00001 0.00004 0.00001 0.00005 2.06685 R9 2.81096 0.00001 0.00003 0.00003 0.00006 2.81102 R10 2.73317 0.00002 -0.00012 0.00004 -0.00008 2.73309 R11 2.04463 0.00001 0.00002 0.00004 0.00006 2.04469 R12 2.80451 0.00001 0.00001 -0.00001 -0.00001 2.80450 R13 2.06258 0.00000 -0.00002 -0.00004 -0.00006 2.06252 R14 2.07232 0.00001 0.00002 0.00003 0.00005 2.07237 R15 2.05901 0.00001 0.00002 0.00004 0.00006 2.05908 R16 2.69340 0.00001 -0.00006 0.00005 -0.00001 2.69339 R17 1.82407 0.00001 0.00002 0.00001 0.00003 1.82410 R18 2.68959 0.00001 -0.00001 0.00007 0.00006 2.68965 R19 1.83053 -0.00001 0.00005 -0.00001 0.00004 1.83057 A1 1.88929 0.00000 0.00000 0.00001 0.00000 1.88930 A2 1.90214 0.00000 -0.00003 0.00000 -0.00003 1.90211 A3 1.92437 0.00000 0.00005 0.00000 0.00005 1.92442 A4 1.89615 0.00000 -0.00002 0.00001 -0.00002 1.89614 A5 1.92828 0.00000 -0.00001 -0.00001 -0.00002 1.92827 A6 1.92290 0.00000 0.00002 0.00000 0.00002 1.92291 A7 1.92167 0.00000 0.00000 0.00001 0.00001 1.92167 A8 1.94509 0.00000 0.00002 -0.00002 0.00001 1.94510 A9 1.82901 0.00000 -0.00005 0.00000 -0.00005 1.82896 A10 1.93214 0.00000 0.00001 0.00001 0.00002 1.93216 A11 1.88667 0.00000 -0.00001 0.00003 0.00002 1.88669 A12 1.94595 -0.00001 0.00002 -0.00003 -0.00001 1.94594 A13 1.87512 -0.00001 0.00005 -0.00010 -0.00006 1.87507 A14 2.00822 0.00002 0.00004 0.00009 0.00012 2.00834 A15 1.94632 0.00000 -0.00007 0.00011 0.00004 1.94636 A16 1.91437 0.00000 0.00007 -0.00006 0.00001 1.91438 A17 1.75019 0.00000 0.00010 -0.00004 0.00007 1.75026 A18 1.95007 -0.00002 -0.00016 -0.00002 -0.00018 1.94989 A19 2.02351 -0.00001 -0.00014 -0.00016 -0.00029 2.02322 A20 2.16742 0.00001 0.00006 0.00010 0.00017 2.16759 A21 2.06137 -0.00001 -0.00007 -0.00011 -0.00019 2.06119 A22 1.96845 0.00000 0.00005 0.00006 0.00011 1.96857 A23 1.92985 -0.00001 -0.00002 -0.00007 -0.00009 1.92976 A24 1.93951 0.00000 0.00002 -0.00002 0.00000 1.93951 A25 1.85672 0.00000 0.00004 0.00008 0.00012 1.85684 A26 1.88733 0.00000 0.00001 0.00004 0.00005 1.88738 A27 1.87780 0.00000 -0.00010 -0.00009 -0.00020 1.87760 A28 1.91867 0.00000 0.00007 -0.00007 0.00000 1.91867 A29 1.76400 0.00000 0.00001 0.00001 0.00002 1.76402 A30 1.90911 0.00001 -0.00011 0.00004 -0.00007 1.90904 A31 1.76709 0.00000 0.00005 -0.00012 -0.00006 1.76702 D1 -1.10520 0.00000 -0.00013 -0.00014 -0.00027 -1.10547 D2 1.04587 0.00000 -0.00010 -0.00014 -0.00024 1.04564 D3 -3.13027 0.00000 -0.00009 -0.00018 -0.00028 -3.13055 D4 3.09030 0.00000 -0.00015 -0.00015 -0.00030 3.09000 D5 -1.04182 0.00000 -0.00012 -0.00014 -0.00026 -1.04208 D6 1.06523 0.00000 -0.00012 -0.00019 -0.00030 1.06493 D7 0.99503 0.00000 -0.00013 -0.00015 -0.00027 0.99475 D8 -3.13709 0.00000 -0.00010 -0.00014 -0.00024 -3.13733 D9 -1.03005 0.00000 -0.00009 -0.00019 -0.00028 -1.03033 D10 1.05046 0.00000 -0.00005 -0.00024 -0.00030 1.05016 D11 -1.08680 0.00000 -0.00020 -0.00015 -0.00035 -1.08714 D12 2.95212 0.00000 0.00006 -0.00029 -0.00023 2.95189 D13 -3.08764 0.00000 -0.00003 -0.00023 -0.00026 -3.08791 D14 1.05829 0.00000 -0.00018 -0.00014 -0.00032 1.05797 D15 -1.18598 0.00000 0.00008 -0.00028 -0.00020 -1.18618 D16 -0.98659 0.00000 -0.00002 -0.00021 -0.00023 -0.98682 D17 -3.12385 0.00000 -0.00017 -0.00012 -0.00028 -3.12413 D18 0.91507 0.00000 0.00009 -0.00026 -0.00017 0.91490 D19 2.82599 0.00000 0.00032 0.00015 0.00047 2.82646 D20 0.77684 0.00001 0.00035 0.00012 0.00047 0.77731 D21 -1.35072 0.00001 0.00033 0.00011 0.00044 -1.35028 D22 2.68683 0.00000 0.00112 0.00160 0.00272 2.68955 D23 -0.72505 0.00000 0.00049 0.00086 0.00136 -0.72370 D24 0.57079 0.00000 0.00099 0.00172 0.00270 0.57349 D25 -2.84110 0.00000 0.00036 0.00098 0.00134 -2.83976 D26 -1.35396 0.00001 0.00091 0.00181 0.00272 -1.35124 D27 1.51734 0.00001 0.00028 0.00107 0.00135 1.51869 D28 1.13854 0.00002 -0.00044 0.00056 0.00013 1.13867 D29 3.11959 0.00001 -0.00036 0.00047 0.00011 3.11970 D30 -1.13629 0.00001 -0.00029 0.00037 0.00008 -1.13621 D31 0.74211 -0.00001 -0.00083 -0.00204 -0.00287 0.73924 D32 -1.33436 -0.00001 -0.00089 -0.00214 -0.00303 -1.33739 D33 2.86472 -0.00001 -0.00076 -0.00196 -0.00272 2.86200 D34 -2.67518 -0.00001 -0.00148 -0.00280 -0.00428 -2.67946 D35 1.53153 -0.00001 -0.00154 -0.00290 -0.00444 1.52709 D36 -0.55257 -0.00001 -0.00141 -0.00272 -0.00413 -0.55670 D37 1.70557 0.00001 -0.00027 0.00007 -0.00020 1.70537 D38 -1.53923 0.00000 -0.00004 0.00018 0.00014 -1.53909 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006106 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-1.416083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788796 2.541407 -0.262688 2 6 0 -0.254306 2.299413 -0.067582 3 1 0 -0.498339 2.629955 0.942284 4 1 0 -0.881149 2.841883 -0.772000 5 6 0 -0.482126 0.805881 -0.206923 6 1 0 -0.286251 0.490518 -1.233872 7 6 0 0.384048 0.012355 0.778370 8 1 0 0.106619 0.329589 1.787650 9 6 0 1.851903 0.164247 0.591090 10 1 0 2.460325 0.001505 1.470901 11 6 0 2.526215 0.186073 -0.730770 12 1 0 1.987754 0.781396 -1.470288 13 1 0 2.598864 -0.827559 -1.142982 14 1 0 3.538303 0.581333 -0.648860 15 8 0 -1.870412 0.623806 0.054745 16 8 0 -2.296666 -0.642020 -0.442661 17 1 0 -2.262627 -1.177495 0.359746 18 8 0 -0.008052 -1.378880 0.828112 19 8 0 0.249155 -1.987436 -0.432558 20 1 0 -0.578651 -1.806534 -0.902008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088434 0.000000 3 H 1.765366 1.090248 0.000000 4 H 1.771553 1.087847 1.769245 0.000000 5 C 2.151837 1.517220 2.155965 2.150311 0.000000 6 H 2.510989 2.152522 3.059056 2.469038 1.091991 7 C 2.764728 2.520667 2.767183 3.465631 1.533214 8 H 3.092149 2.729901 2.524342 3.720096 2.133494 9 C 2.740442 3.070651 3.424426 4.061690 2.548767 10 H 3.500063 3.875117 3.992728 4.925830 3.481398 11 C 2.964004 3.554901 4.233154 4.320319 3.115878 12 H 2.448150 3.049393 3.926619 3.600531 2.774347 13 H 3.924436 4.367496 5.088753 5.070792 3.610656 14 H 3.398648 4.203994 4.798237 4.965562 4.050875 15 O 3.293834 2.331185 2.587459 2.565544 1.424415 16 O 4.436966 3.600548 3.982195 3.774882 2.333355 17 H 4.850653 4.037926 4.236595 4.398264 2.724899 18 O 4.146499 3.793777 4.040318 4.597553 2.463580 19 O 4.564042 4.331715 4.875370 4.971431 2.896257 20 H 4.602524 4.202412 4.805236 4.660063 2.705027 6 7 8 9 10 6 H 0.000000 7 C 2.174180 0.000000 8 H 3.051203 1.093733 0.000000 9 C 2.829954 1.487528 2.122524 0.000000 10 H 3.885693 2.188753 2.397478 1.082002 0.000000 11 C 2.873284 2.626130 3.495351 1.484078 2.210376 12 H 2.304692 2.867012 3.789058 2.156064 3.079310 13 H 3.173245 3.049993 4.017322 2.132753 2.745710 14 H 3.870104 3.508567 4.216208 2.134335 2.447780 15 O 2.046427 2.445424 2.645407 3.788732 4.598700 16 O 2.439349 3.017508 3.419663 4.350785 5.167670 17 H 3.037753 2.931874 3.150165 4.333953 4.993094 18 O 2.797110 1.446289 1.962837 2.428343 2.900262 19 O 2.658763 2.341732 3.212202 2.871654 3.531050 20 H 2.339247 2.656843 3.502410 3.467118 4.258530 11 12 13 14 15 11 C 0.000000 12 H 1.091438 0.000000 13 H 1.096652 1.751948 0.000000 14 H 1.089616 1.766061 1.763995 0.000000 15 O 4.487646 4.151627 4.849272 5.454454 0.000000 16 O 4.901931 4.630161 4.948848 5.965399 1.425279 17 H 5.097210 5.025139 5.100465 6.145043 1.868567 18 O 3.361800 3.732650 3.314389 4.312832 2.842047 19 O 3.161973 3.430166 2.714986 4.178978 3.398325 20 H 3.693236 3.688734 3.333626 4.766057 2.913859 16 17 18 19 20 16 O 0.000000 17 H 0.965271 0.000000 18 O 2.719482 2.311501 0.000000 19 O 2.879488 2.755504 1.423301 0.000000 20 H 2.125716 2.196244 1.871306 0.968696 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 0.826084 2.533597 -0.221396 2 6 0 -0.220058 2.301865 -0.030148 3 1 0 -0.459322 2.616913 0.985794 4 1 0 -0.839924 2.865489 -0.724054 5 6 0 -0.467683 0.814304 -0.196881 6 1 0 -0.276378 0.515384 -1.229592 7 6 0 0.388274 -0.008660 0.773074 8 1 0 0.115441 0.293535 1.788205 9 6 0 1.857941 0.127229 0.587729 10 1 0 2.464480 -0.059758 1.464015 11 6 0 2.531996 0.164524 -0.733916 12 1 0 2.001192 0.780465 -1.461995 13 1 0 2.591068 -0.842201 -1.164802 14 1 0 3.549259 0.544780 -0.645348 15 8 0 -1.858160 0.645814 0.062234 16 8 0 -2.301319 -0.604866 -0.458179 17 1 0 -2.274077 -1.155462 0.334191 18 8 0 -0.022192 -1.395267 0.797381 19 8 0 0.226471 -1.983803 -0.474459 20 1 0 -0.599040 -1.783332 -0.939984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804356 1.4454780 0.9962039 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 516.8441229826 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 = 516.8312699603 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 0.000027 0.000103 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837529011 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000001070 -0.000001689 0.000006137 2 6 0.000003315 0.000014780 0.000002056 3 1 0.000005379 -0.000004314 0.000010249 4 1 -0.000000971 -0.000000549 0.000010982 5 6 0.000014889 -0.000009767 0.000009465 6 1 -0.000008501 0.000004932 0.000006022 7 6 0.000003711 0.000048728 -0.000015767 8 1 0.000007162 -0.000009080 -0.000000529 9 6 -0.000005468 -0.000007235 0.000008479 10 1 0.000005819 -0.000016456 -0.000012357 11 6 -0.000002984 0.000008986 -0.000020021 12 1 -0.000001639 -0.000005832 -0.000001055 13 1 -0.000005628 -0.000005929 -0.000002508 14 1 -0.000001499 0.000008156 -0.000007767 15 8 -0.000006411 0.000005333 0.000019222 16 8 -0.000010592 -0.000007105 0.000000037 17 1 -0.000003146 0.000003557 -0.000004412 18 8 -0.000008567 -0.000027451 -0.000006528 19 8 -0.000006877 0.000009486 -0.000009958 20 1 0.000020940 -0.000008552 0.000008253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048728 RMS 0.000011204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031131 RMS 0.000009843 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 7 6 8 9 10 11 12 13 14 15 DE= -2.60D-07 DEPred=-1.42D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.05D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 1 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00143 0.00395 0.00636 0.00897 0.01240 Eigenvalues --- 0.01473 0.02501 0.02600 0.04316 0.04498 Eigenvalues --- 0.05045 0.05165 0.05674 0.05687 0.07063 Eigenvalues --- 0.07243 0.07386 0.08019 0.08898 0.15554 Eigenvalues --- 0.15962 0.15982 0.16002 0.16019 0.16039 Eigenvalues --- 0.16177 0.16728 0.17280 0.17978 0.19945 Eigenvalues --- 0.21487 0.23385 0.24827 0.28237 0.29780 Eigenvalues --- 0.30627 0.33023 0.33233 0.33597 0.33855 Eigenvalues --- 0.33987 0.34117 0.34258 0.34356 0.34393 Eigenvalues --- 0.34846 0.35267 0.36943 0.37778 0.38691 Eigenvalues --- 0.43081 0.50689 0.52532 0.57255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.88307621D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57966 -0.77540 0.13073 0.02193 0.04309 Iteration 1 RMS(Cart)= 0.00082927 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00000 0.00001 -0.00001 0.00000 2.05684 R2 2.06027 0.00000 0.00002 -0.00002 -0.00001 2.06026 R3 2.05573 0.00000 0.00002 -0.00003 -0.00001 2.05572 R4 2.86713 0.00001 0.00002 0.00001 0.00003 2.86716 R5 2.06356 -0.00001 0.00002 -0.00004 -0.00002 2.06355 R6 2.89735 0.00000 0.00001 -0.00009 -0.00008 2.89728 R7 2.69175 0.00002 0.00001 -0.00001 0.00000 2.69175 R8 2.06685 0.00000 0.00003 -0.00002 0.00001 2.06687 R9 2.81102 -0.00001 0.00004 -0.00005 -0.00001 2.81101 R10 2.73309 0.00002 -0.00002 0.00000 -0.00001 2.73308 R11 2.04469 0.00000 0.00004 -0.00002 0.00002 2.04471 R12 2.80450 0.00000 0.00002 -0.00002 -0.00001 2.80450 R13 2.06252 -0.00001 -0.00002 -0.00006 -0.00008 2.06244 R14 2.07237 0.00000 0.00004 -0.00001 0.00003 2.07240 R15 2.05908 0.00000 0.00004 0.00000 0.00004 2.05911 R16 2.69339 0.00001 0.00000 0.00004 0.00004 2.69343 R17 1.82410 -0.00001 0.00003 -0.00006 -0.00003 1.82407 R18 2.68965 0.00000 0.00003 0.00001 0.00004 2.68969 R19 1.83057 -0.00003 0.00002 -0.00007 -0.00005 1.83052 A1 1.88930 0.00000 0.00000 0.00000 0.00000 1.88929 A2 1.90211 0.00000 -0.00001 0.00002 0.00001 1.90212 A3 1.92442 0.00000 0.00002 -0.00001 0.00001 1.92443 A4 1.89614 0.00000 -0.00001 0.00003 0.00002 1.89615 A5 1.92827 0.00000 0.00000 -0.00003 -0.00004 1.92823 A6 1.92291 0.00000 0.00001 0.00000 0.00000 1.92292 A7 1.92167 0.00000 0.00001 0.00000 0.00001 1.92168 A8 1.94510 -0.00002 0.00001 -0.00003 -0.00003 1.94508 A9 1.82896 0.00000 -0.00003 0.00010 0.00007 1.82903 A10 1.93216 0.00001 0.00001 0.00005 0.00006 1.93222 A11 1.88669 -0.00001 0.00002 -0.00014 -0.00011 1.88658 A12 1.94594 0.00001 -0.00002 0.00001 -0.00001 1.94593 A13 1.87507 -0.00001 -0.00004 0.00008 0.00004 1.87511 A14 2.00834 0.00000 0.00006 0.00004 0.00010 2.00844 A15 1.94636 0.00003 0.00002 -0.00003 0.00000 1.94636 A16 1.91438 0.00001 0.00001 0.00005 0.00006 1.91444 A17 1.75026 0.00000 0.00003 -0.00001 0.00002 1.75027 A18 1.94989 -0.00003 -0.00009 -0.00012 -0.00021 1.94967 A19 2.02322 0.00001 -0.00013 -0.00003 -0.00016 2.02305 A20 2.16759 -0.00001 0.00007 -0.00001 0.00005 2.16764 A21 2.06119 0.00000 -0.00009 -0.00009 -0.00018 2.06101 A22 1.96857 0.00000 0.00006 0.00005 0.00010 1.96867 A23 1.92976 -0.00001 -0.00005 -0.00014 -0.00018 1.92958 A24 1.93951 0.00000 0.00000 0.00001 0.00001 1.93952 A25 1.85684 0.00000 0.00005 0.00004 0.00009 1.85693 A26 1.88738 0.00000 0.00003 0.00001 0.00004 1.88741 A27 1.87760 0.00001 -0.00009 0.00003 -0.00006 1.87754 A28 1.91867 0.00002 -0.00001 -0.00004 -0.00005 1.91861 A29 1.76402 0.00000 0.00001 0.00001 0.00002 1.76404 A30 1.90904 0.00000 -0.00002 -0.00014 -0.00016 1.90889 A31 1.76702 0.00001 -0.00005 0.00015 0.00010 1.76713 D1 -1.10547 0.00000 -0.00011 -0.00006 -0.00017 -1.10563 D2 1.04564 0.00000 -0.00008 -0.00002 -0.00010 1.04554 D3 -3.13055 0.00000 -0.00012 0.00005 -0.00008 -3.13062 D4 3.09000 0.00000 -0.00012 -0.00003 -0.00014 3.08986 D5 -1.04208 0.00000 -0.00009 0.00002 -0.00008 -1.04216 D6 1.06493 0.00001 -0.00013 0.00008 -0.00005 1.06487 D7 0.99475 0.00000 -0.00011 -0.00004 -0.00015 0.99461 D8 -3.13733 0.00000 -0.00008 0.00000 -0.00008 -3.13741 D9 -1.03033 0.00000 -0.00012 0.00007 -0.00006 -1.03038 D10 1.05016 0.00000 -0.00032 0.00023 -0.00010 1.05007 D11 -1.08714 0.00000 -0.00036 0.00008 -0.00027 -1.08742 D12 2.95189 0.00001 -0.00030 0.00024 -0.00006 2.95183 D13 -3.08791 0.00000 -0.00030 0.00024 -0.00006 -3.08797 D14 1.05797 -0.00001 -0.00033 0.00009 -0.00024 1.05773 D15 -1.18618 0.00001 -0.00028 0.00025 -0.00003 -1.18620 D16 -0.98682 0.00000 -0.00028 0.00011 -0.00017 -0.98700 D17 -3.12413 0.00000 -0.00031 -0.00004 -0.00035 -3.12448 D18 0.91490 0.00001 -0.00026 0.00012 -0.00013 0.91477 D19 2.82646 -0.00001 0.00020 -0.00056 -0.00036 2.82609 D20 0.77731 -0.00001 0.00020 -0.00055 -0.00035 0.77695 D21 -1.35028 -0.00002 0.00018 -0.00053 -0.00035 -1.35063 D22 2.68955 -0.00001 0.00121 0.00074 0.00195 2.69150 D23 -0.72370 -0.00001 0.00055 0.00014 0.00070 -0.72300 D24 0.57349 0.00000 0.00121 0.00057 0.00178 0.57527 D25 -2.83976 -0.00001 0.00055 -0.00002 0.00053 -2.83924 D26 -1.35124 0.00001 0.00122 0.00063 0.00184 -1.34940 D27 1.51869 0.00001 0.00056 0.00003 0.00059 1.51928 D28 1.13867 0.00002 0.00043 0.00019 0.00062 1.13929 D29 3.11970 0.00002 0.00041 0.00026 0.00067 3.12037 D30 -1.13621 0.00002 0.00041 0.00026 0.00067 -1.13554 D31 0.73924 0.00000 -0.00136 -0.00099 -0.00235 0.73689 D32 -1.33739 0.00000 -0.00143 -0.00098 -0.00240 -1.33980 D33 2.86200 0.00000 -0.00129 -0.00093 -0.00222 2.85978 D34 -2.67946 -0.00001 -0.00204 -0.00159 -0.00363 -2.68309 D35 1.52709 -0.00001 -0.00211 -0.00158 -0.00368 1.52341 D36 -0.55670 -0.00001 -0.00197 -0.00153 -0.00349 -0.56020 D37 1.70537 0.00001 0.00008 0.00008 0.00017 1.70554 D38 -1.53909 -0.00001 -0.00003 -0.00037 -0.00040 -1.53949 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004027 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-7.211745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788893 2.541491 -0.262595 2 6 0 -0.254239 2.299582 -0.067548 3 1 0 -0.498306 2.630168 0.942292 4 1 0 -0.881000 2.842057 -0.772028 5 6 0 -0.482170 0.806041 -0.206809 6 1 0 -0.286413 0.490619 -1.233752 7 6 0 0.383968 0.012559 0.778488 8 1 0 0.106683 0.329925 1.787773 9 6 0 1.851846 0.163976 0.591044 10 1 0 2.460295 -0.000626 1.470501 11 6 0 2.526021 0.186164 -0.730877 12 1 0 1.986589 0.780074 -1.470761 13 1 0 2.600335 -0.827685 -1.142304 14 1 0 3.537505 0.583086 -0.649270 15 8 0 -1.870457 0.623975 0.054859 16 8 0 -2.296749 -0.641702 -0.442957 17 1 0 -2.262862 -1.177407 0.359285 18 8 0 -0.008257 -1.378627 0.828395 19 8 0 0.249668 -1.987359 -0.432068 20 1 0 -0.577948 -1.806874 -0.901960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088433 0.000000 3 H 1.765361 1.090245 0.000000 4 H 1.771554 1.087842 1.769250 0.000000 5 C 2.151859 1.517238 2.155953 2.150325 0.000000 6 H 2.511076 2.152537 3.059042 2.469004 1.091982 7 C 2.764654 2.520627 2.767149 3.465588 1.533173 8 H 3.091997 2.729841 2.524275 3.720067 2.133493 9 C 2.740647 3.070855 3.424718 4.061838 2.548813 10 H 3.501366 3.876242 3.994171 4.926869 3.481692 11 C 2.963860 3.554770 4.233108 4.320099 3.115784 12 H 2.448821 3.049462 3.926878 3.600426 2.773629 13 H 3.925118 4.368465 5.089583 5.071863 3.611931 14 H 3.397018 4.202627 4.797018 4.963990 4.050094 15 O 3.293901 2.331266 2.587497 2.565668 1.424415 16 O 4.436940 3.600546 3.982266 3.774812 2.333329 17 H 4.850788 4.038095 4.236883 4.398352 2.724957 18 O 4.146448 3.793737 4.040242 4.597521 2.463537 19 O 4.563985 4.331820 4.875437 4.971643 2.896448 20 H 4.602750 4.202857 4.805720 4.660609 2.705500 6 7 8 9 10 6 H 0.000000 7 C 2.174181 0.000000 8 H 3.051223 1.093739 0.000000 9 C 2.829970 1.487524 2.122568 0.000000 10 H 3.885707 2.188650 2.397794 1.082012 0.000000 11 C 2.873215 2.626159 3.495349 1.484075 2.210266 12 H 2.303583 2.866460 3.788763 2.156101 3.079759 13 H 3.174839 3.050858 4.017924 2.132632 2.744156 14 H 3.869434 3.508388 4.215899 2.134356 2.448373 15 O 2.046338 2.445384 2.645474 3.788751 4.598867 16 O 2.439049 3.017653 3.420044 4.350760 5.167376 17 H 3.037503 2.932143 3.150773 4.334033 4.992777 18 O 2.797124 1.446281 1.962847 2.428156 2.899127 19 O 2.659032 2.341613 3.212155 2.870884 3.528987 20 H 2.339562 2.656976 3.502754 3.466584 4.256996 11 12 13 14 15 11 C 0.000000 12 H 1.091396 0.000000 13 H 1.096669 1.751987 0.000000 14 H 1.089636 1.766067 1.763985 0.000000 15 O 4.487547 4.150745 4.850618 5.453762 0.000000 16 O 4.901772 4.628695 4.950264 5.964997 1.425302 17 H 5.097173 5.023807 5.101741 6.144979 1.868592 18 O 3.361914 3.731691 3.315410 4.313263 2.841929 19 O 3.161529 3.428478 2.715679 4.179023 3.398690 20 H 3.692707 3.686825 3.334375 4.765785 2.914637 16 17 18 19 20 16 O 0.000000 17 H 0.965256 0.000000 18 O 2.719667 2.311665 0.000000 19 O 2.880130 2.755915 1.423322 0.000000 20 H 2.126638 2.196794 1.871381 0.968669 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 0.825183 2.533930 -0.221065 2 6 0 -0.220898 2.301848 -0.029910 3 1 0 -0.460328 2.616726 0.986041 4 1 0 -0.840899 2.865312 -0.723817 5 6 0 -0.468043 0.814199 -0.196739 6 1 0 -0.276730 0.515418 -1.229479 7 6 0 0.388196 -0.008496 0.773132 8 1 0 0.115380 0.293603 1.788303 9 6 0 1.857828 0.127525 0.587642 10 1 0 2.464436 -0.061177 1.463524 11 6 0 2.531747 0.165606 -0.734047 12 1 0 1.999715 0.780030 -1.462450 13 1 0 2.592883 -0.841296 -1.164271 14 1 0 3.548274 0.547931 -0.645698 15 8 0 -1.858457 0.645137 0.062346 16 8 0 -2.301152 -0.605501 -0.458625 17 1 0 -2.273853 -1.156404 0.333512 18 8 0 -0.021846 -1.395220 0.797439 19 8 0 0.227777 -1.983697 -0.474265 20 1 0 -0.597625 -1.783910 -0.940223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804129 1.4454667 0.9962152 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 516.8428426896 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 = 516.8299895122 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-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-p258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000015 -0.000191 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.837529103 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.000002663 -0.000003905 0.000004988 2 6 -0.000001432 0.000001957 0.000002901 3 1 0.000004618 -0.000001011 0.000011507 4 1 -0.000002911 0.000001609 0.000009925 5 6 0.000007325 0.000006218 -0.000001101 6 1 -0.000000488 0.000003944 0.000004721 7 6 0.000011193 0.000031010 -0.000009648 8 1 0.000007951 -0.000008028 -0.000001082 9 6 -0.000004743 -0.000005903 0.000009645 10 1 0.000007358 -0.000002828 -0.000008693 11 6 0.000001844 0.000000171 -0.000013738 12 1 -0.000004308 0.000001147 -0.000004104 13 1 -0.000004989 -0.000000223 -0.000007167 14 1 -0.000001395 0.000004375 -0.000006594 15 8 -0.000009514 -0.000005953 0.000020646 16 8 -0.000001203 0.000008126 -0.000007186 17 1 0.000000990 0.000000927 0.000009020 18 8 -0.000012724 -0.000033124 -0.000025618 19 8 0.000000809 -0.000003220 0.000003882 20 1 -0.000001043 0.000004711 0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033124 RMS 0.000009312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034233 RMS 0.000005714 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 7 6 8 9 10 11 12 13 14 15 16 DE= -9.19D-08 DEPred=-7.21D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.32D-03 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 1 0 -1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00136 0.00394 0.00640 0.00908 0.01222 Eigenvalues --- 0.01415 0.02266 0.02541 0.04299 0.04483 Eigenvalues --- 0.05065 0.05255 0.05672 0.05692 0.07061 Eigenvalues --- 0.07262 0.07352 0.08013 0.08903 0.15541 Eigenvalues --- 0.15929 0.15989 0.16003 0.16017 0.16049 Eigenvalues --- 0.16138 0.16985 0.17270 0.18065 0.19951 Eigenvalues --- 0.21806 0.23381 0.24469 0.28286 0.29887 Eigenvalues --- 0.30984 0.33052 0.33286 0.33750 0.33864 Eigenvalues --- 0.33984 0.34118 0.34269 0.34384 0.34414 Eigenvalues --- 0.34903 0.35474 0.37524 0.38528 0.38847 Eigenvalues --- 0.43355 0.50411 0.52741 0.55807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.73107192D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10715 0.01819 -0.36831 0.15792 0.08505 Iteration 1 RMS(Cart)= 0.00025823 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R2 2.06026 0.00000 0.00000 0.00000 0.00001 2.06027 R3 2.05572 0.00000 0.00000 0.00000 0.00000 2.05572 R4 2.86716 0.00000 0.00001 -0.00001 0.00000 2.86716 R5 2.06355 0.00000 -0.00001 0.00000 -0.00001 2.06354 R6 2.89728 0.00000 -0.00003 0.00000 -0.00003 2.89725 R7 2.69175 0.00001 0.00001 0.00001 0.00002 2.69177 R8 2.06687 0.00000 0.00000 0.00000 -0.00001 2.06686 R9 2.81101 0.00000 0.00000 -0.00001 -0.00001 2.81100 R10 2.73308 0.00003 0.00004 0.00005 0.00008 2.73316 R11 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 R12 2.80450 0.00000 0.00000 0.00001 0.00001 2.80451 R13 2.06244 0.00000 -0.00001 -0.00001 -0.00001 2.06243 R14 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 R15 2.05911 0.00000 0.00001 0.00000 0.00001 2.05912 R16 2.69343 0.00000 0.00002 -0.00003 0.00000 2.69343 R17 1.82407 0.00000 0.00000 0.00000 0.00000 1.82407 R18 2.68969 -0.00002 0.00001 -0.00005 -0.00003 2.68966 R19 1.83052 -0.00001 -0.00002 0.00000 -0.00002 1.83050 A1 1.88929 0.00000 0.00000 0.00000 0.00000 1.88929 A2 1.90212 0.00000 0.00001 0.00002 0.00003 1.90214 A3 1.92443 -0.00001 -0.00001 -0.00003 -0.00004 1.92439 A4 1.89615 0.00000 0.00001 0.00001 0.00001 1.89617 A5 1.92823 0.00000 0.00000 0.00001 0.00001 1.92824 A6 1.92292 0.00000 0.00000 0.00000 0.00000 1.92291 A7 1.92168 0.00000 0.00000 -0.00001 -0.00001 1.92168 A8 1.94508 0.00000 -0.00001 0.00002 0.00001 1.94509 A9 1.82903 0.00000 0.00002 0.00002 0.00003 1.82907 A10 1.93222 0.00000 0.00000 0.00001 0.00001 1.93223 A11 1.88658 0.00000 -0.00001 0.00000 0.00000 1.88658 A12 1.94593 0.00000 -0.00001 -0.00004 -0.00005 1.94588 A13 1.87511 0.00000 -0.00002 0.00001 -0.00001 1.87510 A14 2.00844 0.00000 0.00001 0.00004 0.00005 2.00849 A15 1.94636 0.00000 0.00003 -0.00004 -0.00001 1.94635 A16 1.91444 0.00000 -0.00002 -0.00001 -0.00003 1.91441 A17 1.75027 0.00000 -0.00003 0.00000 -0.00003 1.75024 A18 1.94967 0.00000 0.00001 0.00000 0.00001 1.94968 A19 2.02305 0.00001 0.00000 0.00003 0.00002 2.02308 A20 2.16764 0.00000 0.00000 0.00000 0.00001 2.16765 A21 2.06101 0.00000 -0.00001 -0.00003 -0.00004 2.06097 A22 1.96867 0.00000 0.00001 0.00002 0.00002 1.96869 A23 1.92958 0.00000 -0.00002 -0.00003 -0.00005 1.92952 A24 1.93952 0.00000 0.00000 0.00000 -0.00001 1.93951 A25 1.85693 0.00000 0.00001 0.00000 0.00001 1.85694 A26 1.88741 0.00000 0.00000 0.00000 0.00000 1.88742 A27 1.87754 0.00000 0.00001 0.00001 0.00002 1.87756 A28 1.91861 0.00000 -0.00003 -0.00003 -0.00005 1.91856 A29 1.76404 -0.00001 0.00000 -0.00006 -0.00006 1.76399 A30 1.90889 0.00002 0.00002 0.00001 0.00002 1.90891 A31 1.76713 -0.00002 -0.00002 -0.00006 -0.00007 1.76705 D1 -1.10563 0.00000 0.00000 0.00006 0.00006 -1.10558 D2 1.04554 0.00000 0.00000 0.00008 0.00008 1.04561 D3 -3.13062 0.00000 0.00000 0.00005 0.00005 -3.13058 D4 3.08986 0.00000 0.00001 0.00007 0.00008 3.08994 D5 -1.04216 0.00000 0.00001 0.00009 0.00010 -1.04206 D6 1.06487 0.00000 0.00000 0.00007 0.00007 1.06494 D7 0.99461 0.00000 0.00000 0.00006 0.00006 0.99467 D8 -3.13741 0.00000 0.00000 0.00008 0.00008 -3.13733 D9 -1.03038 0.00000 0.00000 0.00005 0.00005 -1.03033 D10 1.05007 0.00000 -0.00003 0.00007 0.00004 1.05011 D11 -1.08742 0.00000 0.00000 0.00005 0.00004 -1.08738 D12 2.95183 0.00000 -0.00006 0.00005 0.00000 2.95183 D13 -3.08797 0.00000 -0.00003 0.00008 0.00005 -3.08792 D14 1.05773 0.00000 -0.00001 0.00006 0.00005 1.05778 D15 -1.18620 0.00000 -0.00006 0.00007 0.00000 -1.18620 D16 -0.98700 0.00000 -0.00004 0.00006 0.00002 -0.98697 D17 -3.12448 0.00000 -0.00002 0.00004 0.00002 -3.12446 D18 0.91477 0.00000 -0.00007 0.00005 -0.00002 0.91475 D19 2.82609 0.00000 -0.00011 -0.00015 -0.00025 2.82584 D20 0.77695 0.00000 -0.00012 -0.00015 -0.00026 0.77669 D21 -1.35063 -0.00001 -0.00012 -0.00013 -0.00025 -1.35087 D22 2.69150 -0.00001 0.00012 -0.00017 -0.00005 2.69146 D23 -0.72300 -0.00001 0.00006 -0.00017 -0.00011 -0.72311 D24 0.57527 0.00000 0.00015 -0.00021 -0.00006 0.57522 D25 -2.83924 0.00000 0.00009 -0.00020 -0.00011 -2.83935 D26 -1.34940 0.00000 0.00019 -0.00020 -0.00001 -1.34941 D27 1.51928 0.00000 0.00012 -0.00019 -0.00007 1.51921 D28 1.13929 0.00001 0.00024 -0.00003 0.00022 1.13951 D29 3.12037 0.00000 0.00022 -0.00003 0.00019 3.12057 D30 -1.13554 0.00000 0.00019 -0.00004 0.00015 -1.13539 D31 0.73689 0.00000 -0.00030 -0.00032 -0.00062 0.73627 D32 -1.33980 0.00000 -0.00030 -0.00032 -0.00062 -1.34042 D33 2.85978 0.00000 -0.00029 -0.00031 -0.00060 2.85918 D34 -2.68309 0.00000 -0.00036 -0.00031 -0.00067 -2.68376 D35 1.52341 0.00000 -0.00036 -0.00030 -0.00067 1.52274 D36 -0.56020 0.00000 -0.00035 -0.00030 -0.00065 -0.56085 D37 1.70554 0.00000 0.00019 0.00007 0.00026 1.70580 D38 -1.53949 0.00000 -0.00005 -0.00002 -0.00007 -1.53956 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.044255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4244 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4875 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4463 -DE/DX = 0.0 ! ! R11 R(9,10) 1.082 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4841 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0914 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0967 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4253 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9653 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4233 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9687 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2485 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9832 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2618 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6416 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4795 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.175 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1043 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.4448 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.796 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.7082 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.0931 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.4935 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.4356 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.0752 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.5181 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6892 -DE/DX = 0.0 ! ! A17 A(8,7,18) 100.2833 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.708 -DE/DX = 0.0 ! ! A19 A(7,9,10) 115.9125 -DE/DX = 0.0 ! ! A20 A(7,9,11) 124.1968 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.0871 -DE/DX = 0.0 ! ! A22 A(9,11,12) 112.7965 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5565 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.1264 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.394 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.1409 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.575 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9283 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0723 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.3713 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.2489 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.3481 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.9049 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.3714 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.036 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.7111 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 61.0127 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.9867 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.7603 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.0366 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.1644 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.3045 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 169.1275 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.9276 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.6035 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -67.9644 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -56.5507 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -179.0196 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 52.4125 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 161.9233 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 44.5162 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -77.3852 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 154.2118 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -41.4251 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 32.9607 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -162.6762 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -77.3147 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 87.0484 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 65.2765 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 178.7843 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -65.0618 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 42.2208 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -76.7647 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 163.8534 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -153.7295 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 87.2849 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -32.0969 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 97.7202 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -88.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788893 2.541491 -0.262595 2 6 0 -0.254239 2.299582 -0.067548 3 1 0 -0.498306 2.630168 0.942292 4 1 0 -0.881000 2.842057 -0.772028 5 6 0 -0.482170 0.806041 -0.206809 6 1 0 -0.286413 0.490619 -1.233752 7 6 0 0.383968 0.012559 0.778488 8 1 0 0.106683 0.329925 1.787773 9 6 0 1.851846 0.163976 0.591044 10 1 0 2.460295 -0.000626 1.470501 11 6 0 2.526021 0.186164 -0.730877 12 1 0 1.986589 0.780074 -1.470761 13 1 0 2.600335 -0.827685 -1.142304 14 1 0 3.537505 0.583086 -0.649270 15 8 0 -1.870457 0.623975 0.054859 16 8 0 -2.296749 -0.641702 -0.442957 17 1 0 -2.262862 -1.177407 0.359285 18 8 0 -0.008257 -1.378627 0.828395 19 8 0 0.249668 -1.987359 -0.432068 20 1 0 -0.577948 -1.806874 -0.901960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088433 0.000000 3 H 1.765361 1.090245 0.000000 4 H 1.771554 1.087842 1.769250 0.000000 5 C 2.151859 1.517238 2.155953 2.150325 0.000000 6 H 2.511076 2.152537 3.059042 2.469004 1.091982 7 C 2.764654 2.520627 2.767149 3.465588 1.533173 8 H 3.091997 2.729841 2.524275 3.720067 2.133493 9 C 2.740647 3.070855 3.424718 4.061838 2.548813 10 H 3.501366 3.876242 3.994171 4.926869 3.481692 11 C 2.963860 3.554770 4.233108 4.320099 3.115784 12 H 2.448821 3.049462 3.926878 3.600426 2.773629 13 H 3.925118 4.368465 5.089583 5.071863 3.611931 14 H 3.397018 4.202627 4.797018 4.963990 4.050094 15 O 3.293901 2.331266 2.587497 2.565668 1.424415 16 O 4.436940 3.600546 3.982266 3.774812 2.333329 17 H 4.850788 4.038095 4.236883 4.398352 2.724957 18 O 4.146448 3.793737 4.040242 4.597521 2.463537 19 O 4.563985 4.331820 4.875437 4.971643 2.896448 20 H 4.602750 4.202857 4.805720 4.660609 2.705500 6 7 8 9 10 6 H 0.000000 7 C 2.174181 0.000000 8 H 3.051223 1.093739 0.000000 9 C 2.829970 1.487524 2.122568 0.000000 10 H 3.885707 2.188650 2.397794 1.082012 0.000000 11 C 2.873215 2.626159 3.495349 1.484075 2.210266 12 H 2.303583 2.866460 3.788763 2.156101 3.079759 13 H 3.174839 3.050858 4.017924 2.132632 2.744156 14 H 3.869434 3.508388 4.215899 2.134356 2.448373 15 O 2.046338 2.445384 2.645474 3.788751 4.598867 16 O 2.439049 3.017653 3.420044 4.350760 5.167376 17 H 3.037503 2.932143 3.150773 4.334033 4.992777 18 O 2.797124 1.446281 1.962847 2.428156 2.899127 19 O 2.659032 2.341613 3.212155 2.870884 3.528987 20 H 2.339562 2.656976 3.502754 3.466584 4.256996 11 12 13 14 15 11 C 0.000000 12 H 1.091396 0.000000 13 H 1.096669 1.751987 0.000000 14 H 1.089636 1.766067 1.763985 0.000000 15 O 4.487547 4.150745 4.850618 5.453762 0.000000 16 O 4.901772 4.628695 4.950264 5.964997 1.425302 17 H 5.097173 5.023807 5.101741 6.144979 1.868592 18 O 3.361914 3.731691 3.315410 4.313263 2.841929 19 O 3.161529 3.428478 2.715679 4.179023 3.398690 20 H 3.692707 3.686825 3.334375 4.765785 2.914637 16 17 18 19 20 16 O 0.000000 17 H 0.965256 0.000000 18 O 2.719667 2.311665 0.000000 19 O 2.880130 2.755915 1.423322 0.000000 20 H 2.126638 2.196794 1.871381 0.968669 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 0.825183 2.533930 -0.221065 2 6 0 -0.220898 2.301848 -0.029910 3 1 0 -0.460328 2.616726 0.986041 4 1 0 -0.840899 2.865312 -0.723817 5 6 0 -0.468043 0.814199 -0.196739 6 1 0 -0.276730 0.515418 -1.229479 7 6 0 0.388196 -0.008496 0.773132 8 1 0 0.115380 0.293603 1.788303 9 6 0 1.857828 0.127525 0.587642 10 1 0 2.464436 -0.061177 1.463524 11 6 0 2.531747 0.165606 -0.734047 12 1 0 1.999715 0.780030 -1.462450 13 1 0 2.592883 -0.841296 -1.164271 14 1 0 3.548274 0.547931 -0.645698 15 8 0 -1.858457 0.645137 0.062346 16 8 0 -2.301152 -0.605501 -0.458625 17 1 0 -2.273853 -1.156404 0.333512 18 8 0 -0.021846 -1.395220 0.797439 19 8 0 0.227777 -1.983697 -0.474265 20 1 0 -0.597625 -1.783910 -0.940223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804129 1.4454667 0.9962152 ********************************************************************** 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 -- -19.32262 -19.32078 -19.32012 -19.30814 -10.35389 Alpha occ. eigenvalues -- -10.35184 -10.30752 -10.29147 -10.28691 -1.25145 Alpha occ. eigenvalues -- -1.23404 -1.03861 -1.01186 -0.90210 -0.85515 Alpha occ. eigenvalues -- -0.79265 -0.73048 -0.67583 -0.65356 -0.62317 Alpha occ. eigenvalues -- -0.58970 -0.58147 -0.55695 -0.54406 -0.52797 Alpha occ. eigenvalues -- -0.51274 -0.50716 -0.48882 -0.47929 -0.46094 Alpha occ. eigenvalues -- -0.45472 -0.44003 -0.40043 -0.39598 -0.38666 Alpha occ. eigenvalues -- -0.35358 -0.29161 Alpha virt. eigenvalues -- 0.02847 0.03446 0.03812 0.03853 0.05385 Alpha virt. eigenvalues -- 0.05497 0.05688 0.05991 0.06771 0.07924 Alpha virt. eigenvalues -- 0.08097 0.09438 0.09994 0.10631 0.11173 Alpha virt. eigenvalues -- 0.11281 0.11649 0.11765 0.12215 0.12378 Alpha virt. eigenvalues -- 0.12870 0.13042 0.14087 0.14496 0.14719 Alpha virt. eigenvalues -- 0.15745 0.16038 0.16474 0.17046 0.18039 Alpha virt. eigenvalues -- 0.18708 0.19045 0.19184 0.19241 0.20131 Alpha virt. eigenvalues -- 0.20652 0.21003 0.21714 0.22147 0.23518 Alpha virt. eigenvalues -- 0.23769 0.24746 0.24899 0.25466 0.25750 Alpha virt. eigenvalues -- 0.26210 0.26706 0.27443 0.27661 0.27975 Alpha virt. eigenvalues -- 0.28306 0.28808 0.29158 0.29558 0.30174 Alpha virt. eigenvalues -- 0.30934 0.31355 0.31805 0.32224 0.33031 Alpha virt. eigenvalues -- 0.33115 0.33745 0.34519 0.34750 0.35681 Alpha virt. eigenvalues -- 0.35954 0.36717 0.37534 0.37854 0.38064 Alpha virt. eigenvalues -- 0.38693 0.38964 0.39489 0.39895 0.40368 Alpha virt. eigenvalues -- 0.40957 0.41466 0.41844 0.42207 0.43000 Alpha virt. eigenvalues -- 0.43264 0.43821 0.44593 0.45090 0.45868 Alpha virt. eigenvalues -- 0.46065 0.46465 0.47196 0.47441 0.48283 Alpha virt. eigenvalues -- 0.48354 0.48833 0.49361 0.49833 0.50305 Alpha virt. eigenvalues -- 0.50701 0.51338 0.51828 0.52051 0.52236 Alpha virt. eigenvalues -- 0.53363 0.53608 0.53996 0.54850 0.55355 Alpha virt. eigenvalues -- 0.55961 0.56665 0.56906 0.57685 0.58817 Alpha virt. eigenvalues -- 0.59173 0.59650 0.60523 0.61078 0.62313 Alpha virt. eigenvalues -- 0.62771 0.63519 0.64254 0.64469 0.64539 Alpha virt. eigenvalues -- 0.65956 0.66629 0.67178 0.67550 0.68300 Alpha virt. eigenvalues -- 0.69597 0.70186 0.70890 0.71999 0.73183 Alpha virt. eigenvalues -- 0.73435 0.74159 0.74432 0.75047 0.76089 Alpha virt. eigenvalues -- 0.77442 0.77981 0.78624 0.79271 0.80280 Alpha virt. eigenvalues -- 0.81009 0.81465 0.81875 0.82626 0.83280 Alpha virt. eigenvalues -- 0.83506 0.84076 0.85078 0.85753 0.86290 Alpha virt. eigenvalues -- 0.87073 0.88183 0.88703 0.89564 0.90078 Alpha virt. eigenvalues -- 0.90662 0.91112 0.91750 0.92361 0.92823 Alpha virt. eigenvalues -- 0.93562 0.93983 0.94735 0.95192 0.95830 Alpha virt. eigenvalues -- 0.96228 0.97166 0.97572 0.98611 0.99161 Alpha virt. eigenvalues -- 0.99740 0.99995 1.01030 1.01864 1.02505 Alpha virt. eigenvalues -- 1.03010 1.03765 1.04549 1.05237 1.05312 Alpha virt. eigenvalues -- 1.06139 1.07035 1.07077 1.08202 1.08536 Alpha virt. eigenvalues -- 1.08932 1.10103 1.10957 1.11392 1.12308 Alpha virt. eigenvalues -- 1.12483 1.13276 1.14247 1.15390 1.15568 Alpha virt. eigenvalues -- 1.16079 1.16877 1.17071 1.18173 1.19353 Alpha virt. eigenvalues -- 1.19816 1.20265 1.20969 1.21263 1.22308 Alpha virt. eigenvalues -- 1.22945 1.24305 1.25458 1.26392 1.26572 Alpha virt. eigenvalues -- 1.27561 1.28340 1.28838 1.29776 1.31174 Alpha virt. eigenvalues -- 1.31859 1.33126 1.33351 1.34196 1.34665 Alpha virt. eigenvalues -- 1.35329 1.36089 1.36732 1.37365 1.38254 Alpha virt. eigenvalues -- 1.38572 1.39045 1.40564 1.41702 1.42051 Alpha virt. eigenvalues -- 1.42604 1.43402 1.44029 1.44561 1.45298 Alpha virt. eigenvalues -- 1.46216 1.47237 1.48691 1.49387 1.49853 Alpha virt. eigenvalues -- 1.51210 1.51808 1.51866 1.52933 1.54078 Alpha virt. eigenvalues -- 1.54679 1.55322 1.56611 1.57226 1.57538 Alpha virt. eigenvalues -- 1.58676 1.59392 1.59560 1.60944 1.61613 Alpha virt. eigenvalues -- 1.62457 1.62736 1.63590 1.63856 1.64632 Alpha virt. eigenvalues -- 1.65676 1.65924 1.66720 1.67764 1.68596 Alpha virt. eigenvalues -- 1.69825 1.70566 1.71187 1.72491 1.72642 Alpha virt. eigenvalues -- 1.73014 1.74017 1.75342 1.75473 1.76474 Alpha virt. eigenvalues -- 1.78345 1.78784 1.79725 1.80862 1.81435 Alpha virt. eigenvalues -- 1.82533 1.84316 1.84747 1.85475 1.86281 Alpha virt. eigenvalues -- 1.86616 1.87137 1.89721 1.90214 1.91164 Alpha virt. eigenvalues -- 1.91587 1.92384 1.93334 1.93533 1.94512 Alpha virt. eigenvalues -- 1.95760 1.96396 1.97754 1.99045 2.01533 Alpha virt. eigenvalues -- 2.02235 2.03139 2.03301 2.04978 2.06236 Alpha virt. eigenvalues -- 2.07187 2.09521 2.09774 2.10629 2.11098 Alpha virt. eigenvalues -- 2.11655 2.12594 2.14885 2.15322 2.16027 Alpha virt. eigenvalues -- 2.16394 2.17827 2.19393 2.20246 2.21004 Alpha virt. eigenvalues -- 2.22385 2.23675 2.24858 2.25174 2.25676 Alpha virt. eigenvalues -- 2.27804 2.28926 2.30082 2.30977 2.31627 Alpha virt. eigenvalues -- 2.33039 2.33617 2.34987 2.36307 2.37001 Alpha virt. eigenvalues -- 2.38747 2.40974 2.41423 2.42099 2.44719 Alpha virt. eigenvalues -- 2.47657 2.48274 2.50583 2.51649 2.52468 Alpha virt. eigenvalues -- 2.55085 2.55476 2.58462 2.60348 2.61547 Alpha virt. eigenvalues -- 2.61762 2.63641 2.67886 2.68899 2.69482 Alpha virt. eigenvalues -- 2.70189 2.71418 2.73710 2.76498 2.77340 Alpha virt. eigenvalues -- 2.79012 2.80325 2.81201 2.82190 2.82736 Alpha virt. eigenvalues -- 2.83965 2.88141 2.88222 2.91734 2.95010 Alpha virt. eigenvalues -- 2.95587 2.96458 2.97547 3.02586 3.03338 Alpha virt. eigenvalues -- 3.04471 3.05329 3.07694 3.09885 3.12730 Alpha virt. eigenvalues -- 3.13720 3.15546 3.16556 3.18985 3.19742 Alpha virt. eigenvalues -- 3.21686 3.23377 3.23898 3.25539 3.26552 Alpha virt. eigenvalues -- 3.28330 3.29176 3.31360 3.31892 3.33931 Alpha virt. eigenvalues -- 3.36453 3.37442 3.40226 3.40652 3.44067 Alpha virt. eigenvalues -- 3.44153 3.44589 3.45653 3.46892 3.47573 Alpha virt. eigenvalues -- 3.48027 3.48338 3.50309 3.52223 3.52586 Alpha virt. eigenvalues -- 3.54020 3.55463 3.57976 3.58869 3.60249 Alpha virt. eigenvalues -- 3.60524 3.62473 3.64020 3.65912 3.67420 Alpha virt. eigenvalues -- 3.67910 3.69173 3.71915 3.72443 3.73486 Alpha virt. eigenvalues -- 3.74649 3.74868 3.77114 3.77804 3.78196 Alpha virt. eigenvalues -- 3.80470 3.81645 3.83204 3.83378 3.86175 Alpha virt. eigenvalues -- 3.88196 3.88817 3.92041 3.93022 3.93317 Alpha virt. eigenvalues -- 3.95870 3.96851 3.97554 3.98970 3.99832 Alpha virt. eigenvalues -- 4.01690 4.03609 4.04221 4.05425 4.06099 Alpha virt. eigenvalues -- 4.06348 4.08349 4.08932 4.11298 4.13001 Alpha virt. eigenvalues -- 4.14007 4.14654 4.14800 4.17984 4.18609 Alpha virt. eigenvalues -- 4.19476 4.20906 4.22688 4.23854 4.25698 Alpha virt. eigenvalues -- 4.26737 4.27353 4.28873 4.30817 4.32517 Alpha virt. eigenvalues -- 4.33754 4.35480 4.38162 4.38724 4.39532 Alpha virt. eigenvalues -- 4.41363 4.43602 4.45091 4.46069 4.48367 Alpha virt. eigenvalues -- 4.49564 4.52802 4.53646 4.54885 4.56945 Alpha virt. eigenvalues -- 4.57737 4.59108 4.59513 4.60242 4.60630 Alpha virt. eigenvalues -- 4.63069 4.64776 4.66640 4.68198 4.69768 Alpha virt. eigenvalues -- 4.70149 4.71131 4.71750 4.74888 4.77088 Alpha virt. eigenvalues -- 4.79770 4.81614 4.83490 4.84599 4.85983 Alpha virt. eigenvalues -- 4.88551 4.90268 4.90527 4.94433 4.95858 Alpha virt. eigenvalues -- 4.97061 4.98888 5.00051 5.02168 5.03302 Alpha virt. eigenvalues -- 5.04636 5.05501 5.08011 5.08944 5.10546 Alpha virt. eigenvalues -- 5.11991 5.13150 5.15417 5.16761 5.18554 Alpha virt. eigenvalues -- 5.19859 5.20582 5.21238 5.22964 5.24028 Alpha virt. eigenvalues -- 5.26740 5.27790 5.29286 5.31138 5.32248 Alpha virt. eigenvalues -- 5.33121 5.35211 5.37620 5.41154 5.42423 Alpha virt. eigenvalues -- 5.44699 5.47538 5.50113 5.52496 5.56078 Alpha virt. eigenvalues -- 5.56868 5.59111 5.63797 5.65292 5.68123 Alpha virt. eigenvalues -- 5.73804 5.76306 5.79366 5.83738 5.87083 Alpha virt. eigenvalues -- 5.89224 5.92824 5.94510 5.96672 5.98771 Alpha virt. eigenvalues -- 6.01899 6.04084 6.08470 6.09262 6.16110 Alpha virt. eigenvalues -- 6.17154 6.27352 6.31704 6.34524 6.37255 Alpha virt. eigenvalues -- 6.40374 6.45539 6.48312 6.50009 6.52114 Alpha virt. eigenvalues -- 6.53818 6.56622 6.56784 6.58390 6.60011 Alpha virt. eigenvalues -- 6.62821 6.63974 6.67044 6.67571 6.71640 Alpha virt. eigenvalues -- 6.75302 6.77551 6.83119 6.83847 6.90074 Alpha virt. eigenvalues -- 6.92259 6.95501 6.96915 6.97776 6.99987 Alpha virt. eigenvalues -- 7.01280 7.03609 7.04970 7.06636 7.07483 Alpha virt. eigenvalues -- 7.11109 7.12064 7.13518 7.14791 7.19378 Alpha virt. eigenvalues -- 7.30444 7.32100 7.36230 7.42779 7.45243 Alpha virt. eigenvalues -- 7.47193 7.63931 7.70512 7.72497 7.77063 Alpha virt. eigenvalues -- 7.82472 7.85440 8.23891 8.25014 8.38814 Alpha virt. eigenvalues -- 8.42214 15.17397 15.37541 15.59185 15.98557 Alpha virt. eigenvalues -- 16.25540 17.14990 17.74588 18.50877 19.51784 Beta occ. eigenvalues -- -19.32256 -19.32078 -19.31802 -19.30819 -10.35380 Beta occ. eigenvalues -- -10.35262 -10.29651 -10.29138 -10.28756 -1.25067 Beta occ. eigenvalues -- -1.23203 -1.03779 -1.00923 -0.88954 -0.84739 Beta occ. eigenvalues -- -0.79012 -0.72206 -0.66800 -0.65045 -0.61967 Beta occ. eigenvalues -- -0.58377 -0.57674 -0.55541 -0.54146 -0.52476 Beta occ. eigenvalues -- -0.50912 -0.49579 -0.48362 -0.47710 -0.45706 Beta occ. eigenvalues -- -0.45392 -0.43722 -0.40000 -0.39326 -0.38189 Beta occ. eigenvalues -- -0.35066 Beta virt. eigenvalues -- -0.00147 0.03125 0.03682 0.03959 0.03975 Beta virt. eigenvalues -- 0.05562 0.05711 0.05909 0.06210 0.06961 Beta virt. eigenvalues -- 0.08077 0.08274 0.09512 0.10226 0.10903 Beta virt. eigenvalues -- 0.11371 0.11642 0.11776 0.12033 0.12422 Beta virt. eigenvalues -- 0.12580 0.13112 0.13176 0.14325 0.14616 Beta virt. eigenvalues -- 0.14834 0.15904 0.16243 0.16621 0.17254 Beta virt. eigenvalues -- 0.18221 0.18827 0.19208 0.19254 0.19401 Beta virt. eigenvalues -- 0.20328 0.20827 0.21105 0.21927 0.22344 Beta virt. eigenvalues -- 0.23673 0.23849 0.24827 0.25007 0.25727 Beta virt. eigenvalues -- 0.25909 0.26354 0.27068 0.27530 0.27899 Beta virt. eigenvalues -- 0.28128 0.28382 0.28925 0.29234 0.30029 Beta virt. eigenvalues -- 0.30447 0.31156 0.31495 0.32049 0.32390 Beta virt. eigenvalues -- 0.33191 0.33310 0.33959 0.34692 0.35283 Beta virt. eigenvalues -- 0.35706 0.36082 0.36901 0.37640 0.37982 Beta virt. eigenvalues -- 0.38401 0.38897 0.38998 0.39534 0.39939 Beta virt. eigenvalues -- 0.40566 0.41304 0.41635 0.42022 0.42481 Beta virt. eigenvalues -- 0.43169 0.43475 0.43877 0.44733 0.45117 Beta virt. eigenvalues -- 0.45826 0.46172 0.46543 0.47307 0.47616 Beta virt. eigenvalues -- 0.48366 0.48692 0.48918 0.49506 0.50094 Beta virt. eigenvalues -- 0.50326 0.50815 0.51371 0.51983 0.52110 Beta virt. eigenvalues -- 0.52355 0.53530 0.53691 0.54118 0.54937 Beta virt. eigenvalues -- 0.55392 0.56054 0.56771 0.57033 0.58048 Beta virt. eigenvalues -- 0.58903 0.59260 0.59673 0.60727 0.61187 Beta virt. eigenvalues -- 0.62470 0.62879 0.63512 0.64364 0.64462 Beta virt. eigenvalues -- 0.64592 0.65951 0.66780 0.67161 0.67670 Beta virt. eigenvalues -- 0.68352 0.69659 0.70228 0.70915 0.72137 Beta virt. eigenvalues -- 0.73290 0.73422 0.74368 0.74578 0.75103 Beta virt. eigenvalues -- 0.76264 0.77531 0.78249 0.78622 0.79322 Beta virt. eigenvalues -- 0.80276 0.81032 0.81595 0.81989 0.82702 Beta virt. eigenvalues -- 0.83272 0.83652 0.84205 0.85166 0.85851 Beta virt. eigenvalues -- 0.86367 0.87067 0.88231 0.88726 0.89583 Beta virt. eigenvalues -- 0.90207 0.90714 0.91140 0.91795 0.92497 Beta virt. eigenvalues -- 0.92927 0.93591 0.94222 0.94721 0.95218 Beta virt. eigenvalues -- 0.95905 0.96262 0.97228 0.97681 0.98687 Beta virt. eigenvalues -- 0.99221 0.99789 1.00071 1.01079 1.02002 Beta virt. eigenvalues -- 1.02556 1.03131 1.03805 1.04550 1.05277 Beta virt. eigenvalues -- 1.05355 1.06170 1.07113 1.07242 1.08276 Beta virt. eigenvalues -- 1.08587 1.08951 1.10099 1.10966 1.11462 Beta virt. eigenvalues -- 1.12406 1.12529 1.13276 1.14271 1.15450 Beta virt. eigenvalues -- 1.15583 1.16262 1.16863 1.17200 1.18277 Beta virt. eigenvalues -- 1.19374 1.19794 1.20259 1.20971 1.21274 Beta virt. eigenvalues -- 1.22271 1.22960 1.24594 1.25508 1.26442 Beta virt. eigenvalues -- 1.26723 1.27622 1.28462 1.28864 1.29900 Beta virt. eigenvalues -- 1.31236 1.31871 1.33200 1.33308 1.34231 Beta virt. eigenvalues -- 1.34622 1.35384 1.36220 1.36807 1.37402 Beta virt. eigenvalues -- 1.38254 1.38605 1.39064 1.40578 1.41759 Beta virt. eigenvalues -- 1.42098 1.42740 1.43441 1.44053 1.44643 Beta virt. eigenvalues -- 1.45333 1.46252 1.47434 1.48772 1.49424 Beta virt. eigenvalues -- 1.50000 1.51482 1.51853 1.51881 1.53273 Beta virt. eigenvalues -- 1.54226 1.54816 1.55420 1.56695 1.57297 Beta virt. eigenvalues -- 1.57847 1.58810 1.59467 1.59692 1.61017 Beta virt. eigenvalues -- 1.61674 1.62587 1.62838 1.63703 1.64035 Beta virt. eigenvalues -- 1.64730 1.65794 1.66051 1.66845 1.67854 Beta virt. eigenvalues -- 1.68731 1.70032 1.70688 1.71520 1.72664 Beta virt. eigenvalues -- 1.72826 1.73170 1.74112 1.75431 1.75541 Beta virt. eigenvalues -- 1.76839 1.78540 1.78857 1.79872 1.81070 Beta virt. eigenvalues -- 1.81715 1.82611 1.84548 1.85097 1.85606 Beta virt. eigenvalues -- 1.86452 1.86919 1.87545 1.89855 1.90420 Beta virt. eigenvalues -- 1.91267 1.91713 1.92478 1.93443 1.93695 Beta virt. eigenvalues -- 1.94669 1.95983 1.96544 1.98030 1.99191 Beta virt. eigenvalues -- 2.01644 2.02321 2.03269 2.03419 2.05150 Beta virt. eigenvalues -- 2.06351 2.07246 2.09586 2.09998 2.10701 Beta virt. eigenvalues -- 2.11335 2.12032 2.12749 2.15060 2.15456 Beta virt. eigenvalues -- 2.16329 2.16754 2.17951 2.19641 2.20343 Beta virt. eigenvalues -- 2.21136 2.22644 2.23765 2.25129 2.25307 Beta virt. eigenvalues -- 2.25888 2.27938 2.29020 2.30224 2.31017 Beta virt. eigenvalues -- 2.31701 2.33132 2.33691 2.35091 2.36498 Beta virt. eigenvalues -- 2.37344 2.38833 2.41104 2.41501 2.42195 Beta virt. eigenvalues -- 2.44893 2.47831 2.48496 2.50693 2.51747 Beta virt. eigenvalues -- 2.52651 2.55223 2.55581 2.58508 2.60451 Beta virt. eigenvalues -- 2.61712 2.61832 2.63947 2.68046 2.69027 Beta virt. eigenvalues -- 2.69690 2.70329 2.71598 2.73856 2.76588 Beta virt. eigenvalues -- 2.77513 2.79133 2.80737 2.81418 2.82607 Beta virt. eigenvalues -- 2.82855 2.84184 2.88300 2.88368 2.91897 Beta virt. eigenvalues -- 2.95117 2.95761 2.96892 2.97755 3.02762 Beta virt. eigenvalues -- 3.03487 3.04610 3.05513 3.08110 3.10249 Beta virt. eigenvalues -- 3.13057 3.14075 3.16080 3.16844 3.19151 Beta virt. eigenvalues -- 3.20184 3.22054 3.23703 3.24314 3.25977 Beta virt. eigenvalues -- 3.26860 3.28735 3.29721 3.31754 3.32132 Beta virt. eigenvalues -- 3.34390 3.37331 3.37786 3.40803 3.41231 Beta virt. eigenvalues -- 3.44232 3.44681 3.45287 3.46125 3.47259 Beta virt. eigenvalues -- 3.47779 3.48524 3.48855 3.50568 3.52494 Beta virt. eigenvalues -- 3.53174 3.54479 3.55886 3.58734 3.59624 Beta virt. eigenvalues -- 3.60578 3.61183 3.63308 3.64277 3.66489 Beta virt. eigenvalues -- 3.67910 3.68688 3.69381 3.72153 3.72808 Beta virt. eigenvalues -- 3.74471 3.74979 3.75666 3.77768 3.78213 Beta virt. eigenvalues -- 3.78525 3.81104 3.82068 3.83597 3.83766 Beta virt. eigenvalues -- 3.86806 3.88615 3.89506 3.92808 3.93518 Beta virt. eigenvalues -- 3.93975 3.96536 3.97290 3.98203 3.99542 Beta virt. eigenvalues -- 4.00120 4.01820 4.03811 4.04300 4.05592 Beta virt. eigenvalues -- 4.06401 4.06735 4.08503 4.09309 4.11651 Beta virt. eigenvalues -- 4.13137 4.14188 4.14901 4.15387 4.18611 Beta virt. eigenvalues -- 4.18754 4.20116 4.21184 4.23139 4.24109 Beta virt. eigenvalues -- 4.26028 4.26891 4.27605 4.29071 4.31066 Beta virt. eigenvalues -- 4.32761 4.34106 4.35866 4.38432 4.39082 Beta virt. eigenvalues -- 4.39839 4.41590 4.43791 4.45215 4.46393 Beta virt. eigenvalues -- 4.48636 4.49997 4.52981 4.53877 4.55075 Beta virt. eigenvalues -- 4.57184 4.58106 4.59371 4.59895 4.60678 Beta virt. eigenvalues -- 4.60990 4.63618 4.65082 4.66825 4.68408 Beta virt. eigenvalues -- 4.69968 4.70402 4.71295 4.71923 4.75153 Beta virt. eigenvalues -- 4.77332 4.79948 4.81726 4.83889 4.84776 Beta virt. eigenvalues -- 4.86389 4.88894 4.90364 4.90774 4.94900 Beta virt. eigenvalues -- 4.95974 4.97304 4.99051 5.00312 5.02413 Beta virt. eigenvalues -- 5.03586 5.04795 5.05865 5.08297 5.09195 Beta virt. eigenvalues -- 5.10637 5.12201 5.13840 5.15656 5.17032 Beta virt. eigenvalues -- 5.18856 5.20333 5.20938 5.21317 5.23111 Beta virt. eigenvalues -- 5.24145 5.26816 5.28006 5.29495 5.31349 Beta virt. eigenvalues -- 5.32491 5.33400 5.35399 5.37744 5.41273 Beta virt. eigenvalues -- 5.42561 5.44835 5.47802 5.50373 5.52626 Beta virt. eigenvalues -- 5.56230 5.57063 5.59280 5.63907 5.65484 Beta virt. eigenvalues -- 5.68324 5.74126 5.76593 5.79538 5.83916 Beta virt. eigenvalues -- 5.87480 5.89277 5.93149 5.94558 5.96835 Beta virt. eigenvalues -- 5.98998 6.02268 6.04310 6.08626 6.09409 Beta virt. eigenvalues -- 6.16215 6.17230 6.27421 6.31720 6.34958 Beta virt. eigenvalues -- 6.37353 6.40457 6.45595 6.48403 6.50057 Beta virt. eigenvalues -- 6.52173 6.53962 6.56685 6.56828 6.58452 Beta virt. eigenvalues -- 6.60149 6.62897 6.64009 6.67147 6.67659 Beta virt. eigenvalues -- 6.71811 6.75392 6.77661 6.83361 6.83908 Beta virt. eigenvalues -- 6.90094 6.92289 6.95544 6.96970 6.97855 Beta virt. eigenvalues -- 7.00106 7.01446 7.03885 7.04999 7.06749 Beta virt. eigenvalues -- 7.07634 7.11165 7.12080 7.13603 7.14994 Beta virt. eigenvalues -- 7.19411 7.30525 7.32204 7.36250 7.43023 Beta virt. eigenvalues -- 7.45646 7.47309 7.64000 7.70630 7.72690 Beta virt. eigenvalues -- 7.77163 7.82554 7.85600 8.23906 8.25110 Beta virt. eigenvalues -- 8.38938 8.42230 15.17527 15.37721 15.59269 Beta virt. eigenvalues -- 15.98639 16.26928 17.15101 17.74602 18.50956 Beta virt. eigenvalues -- 19.52083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376835 0.338533 -0.016725 -0.036012 -0.021174 0.009266 2 C 0.338533 6.464864 0.441073 0.517167 -0.469782 -0.180216 3 H -0.016725 0.441073 0.429531 0.001393 -0.019059 0.004465 4 H -0.036012 0.517167 0.001393 0.487840 -0.113575 -0.075048 5 C -0.021174 -0.469782 -0.019059 -0.113575 5.887786 0.415326 6 H 0.009266 -0.180216 0.004465 -0.075048 0.415326 0.767491 7 C -0.016878 0.075660 -0.051544 0.005000 -0.166753 -0.108390 8 H 0.010959 -0.089381 -0.041156 -0.010125 -0.092656 0.014356 9 C 0.010459 0.009091 0.003863 0.018457 0.067168 -0.094944 10 H -0.000376 0.016915 0.002304 0.001140 -0.005162 0.001955 11 C -0.000523 0.014739 0.000582 0.000361 -0.061079 -0.013331 12 H 0.008427 -0.015479 -0.003309 -0.004352 -0.004140 0.000273 13 H 0.000365 0.003929 0.000369 0.000538 -0.000479 -0.006878 14 H -0.002714 -0.000469 0.000263 0.000044 0.004777 0.002867 15 O -0.006312 0.065936 0.009114 0.042968 -0.316613 -0.107102 16 O 0.003583 -0.012569 -0.006921 -0.008067 -0.127040 -0.011573 17 H 0.000611 0.001563 -0.000346 -0.000921 0.015929 0.015051 18 O 0.001732 -0.008126 0.008444 -0.003458 0.059089 0.049772 19 O -0.000511 0.003987 -0.000887 0.001917 -0.004741 -0.035052 20 H -0.000690 -0.003223 -0.001040 0.001139 -0.021513 -0.011882 7 8 9 10 11 12 1 H -0.016878 0.010959 0.010459 -0.000376 -0.000523 0.008427 2 C 0.075660 -0.089381 0.009091 0.016915 0.014739 -0.015479 3 H -0.051544 -0.041156 0.003863 0.002304 0.000582 -0.003309 4 H 0.005000 -0.010125 0.018457 0.001140 0.000361 -0.004352 5 C -0.166753 -0.092656 0.067168 -0.005162 -0.061079 -0.004140 6 H -0.108390 0.014356 -0.094944 0.001955 -0.013331 0.000273 7 C 5.935025 0.423036 -0.357694 -0.144202 0.083034 0.034561 8 H 0.423036 0.938065 -0.416097 -0.100472 0.012998 0.011792 9 C -0.357694 -0.416097 7.423911 0.329006 -0.231682 -0.024289 10 H -0.144202 -0.100472 0.329006 0.718680 -0.101304 -0.007973 11 C 0.083034 0.012998 -0.231682 -0.101304 5.879025 0.334200 12 H 0.034561 0.011792 -0.024289 -0.007973 0.334200 0.402187 13 H -0.014363 -0.001961 0.001387 -0.004457 0.378390 -0.011691 14 H 0.008352 0.005785 -0.073321 -0.041196 0.468232 -0.003269 15 O 0.087106 0.061027 0.007823 -0.001715 -0.001093 0.002288 16 O 0.024501 -0.001888 0.003091 0.001041 0.006350 0.000977 17 H -0.008438 -0.009998 0.002925 0.001081 -0.000079 -0.000160 18 O -0.278544 -0.003599 -0.018158 -0.012551 0.010812 -0.003696 19 O -0.080056 0.006888 0.039626 -0.005533 -0.009905 -0.004883 20 H 0.050598 0.007287 -0.008775 -0.002540 0.007461 -0.000408 13 14 15 16 17 18 1 H 0.000365 -0.002714 -0.006312 0.003583 0.000611 0.001732 2 C 0.003929 -0.000469 0.065936 -0.012569 0.001563 -0.008126 3 H 0.000369 0.000263 0.009114 -0.006921 -0.000346 0.008444 4 H 0.000538 0.000044 0.042968 -0.008067 -0.000921 -0.003458 5 C -0.000479 0.004777 -0.316613 -0.127040 0.015929 0.059089 6 H -0.006878 0.002867 -0.107102 -0.011573 0.015051 0.049772 7 C -0.014363 0.008352 0.087106 0.024501 -0.008438 -0.278544 8 H -0.001961 0.005785 0.061027 -0.001888 -0.009998 -0.003599 9 C 0.001387 -0.073321 0.007823 0.003091 0.002925 -0.018158 10 H -0.004457 -0.041196 -0.001715 0.001041 0.001081 -0.012551 11 C 0.378390 0.468232 -0.001093 0.006350 -0.000079 0.010812 12 H -0.011691 -0.003269 0.002288 0.000977 -0.000160 -0.003696 13 H 0.338838 0.004477 0.000233 0.000539 -0.000140 0.003140 14 H 0.004477 0.432085 -0.000551 0.000367 -0.000052 0.001584 15 O 0.000233 -0.000551 8.886690 -0.172870 0.017640 -0.009909 16 O 0.000539 0.000367 -0.172870 8.542311 0.174186 -0.022701 17 H -0.000140 -0.000052 0.017640 0.174186 0.559217 0.006967 18 O 0.003140 0.001584 -0.009909 -0.022701 0.006967 8.896452 19 O 0.005924 0.001753 0.008452 -0.003701 0.004608 -0.220880 20 H 0.000201 0.000897 0.007028 -0.016608 -0.003470 0.027873 19 20 1 H -0.000511 -0.000690 2 C 0.003987 -0.003223 3 H -0.000887 -0.001040 4 H 0.001917 0.001139 5 C -0.004741 -0.021513 6 H -0.035052 -0.011882 7 C -0.080056 0.050598 8 H 0.006888 0.007287 9 C 0.039626 -0.008775 10 H -0.005533 -0.002540 11 C -0.009905 0.007461 12 H -0.004883 -0.000408 13 H 0.005924 0.000201 14 H 0.001753 0.000897 15 O 0.008452 0.007028 16 O -0.003701 -0.016608 17 H 0.004608 -0.003470 18 O -0.220880 0.027873 19 O 8.517710 0.176445 20 H 0.176445 0.536004 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.006942 -0.004831 0.000691 0.000066 0.001960 0.000156 2 C -0.004831 0.028215 0.001011 -0.001151 -0.013621 0.001195 3 H 0.000691 0.001011 0.000048 -0.001538 0.000077 -0.000150 4 H 0.000066 -0.001151 -0.001538 0.002549 -0.002822 0.000981 5 C 0.001960 -0.013621 0.000077 -0.002822 0.028312 0.016224 6 H 0.000156 0.001195 -0.000150 0.000981 0.016224 -0.005196 7 C 0.003753 0.015266 0.000869 -0.002487 -0.029810 -0.011669 8 H 0.000060 0.004702 -0.001091 0.000425 -0.003376 -0.004649 9 C -0.007359 -0.018973 -0.001855 0.005139 -0.011153 0.006621 10 H -0.000410 -0.003337 0.000074 0.000070 0.003206 0.001384 11 C 0.001866 0.005107 -0.000095 -0.000444 -0.007832 -0.005026 12 H -0.000243 0.000947 0.000118 -0.000053 -0.003179 -0.001737 13 H 0.000059 0.000074 -0.000030 0.000104 0.001349 0.000577 14 H 0.000291 0.000784 -0.000008 -0.000067 -0.000922 -0.000549 15 O -0.000435 -0.000460 -0.000201 0.000886 0.000761 0.000752 16 O 0.000051 0.000265 0.000071 -0.000169 -0.003073 -0.000962 17 H -0.000011 -0.000135 -0.000029 0.000020 0.000410 0.000460 18 O 0.000334 -0.000950 0.000210 0.000001 0.016769 0.001996 19 O -0.000154 0.000067 -0.000014 0.000016 -0.006973 -0.001255 20 H 0.000003 0.000229 0.000047 -0.000075 -0.001943 -0.000353 7 8 9 10 11 12 1 H 0.003753 0.000060 -0.007359 -0.000410 0.001866 -0.000243 2 C 0.015266 0.004702 -0.018973 -0.003337 0.005107 0.000947 3 H 0.000869 -0.001091 -0.001855 0.000074 -0.000095 0.000118 4 H -0.002487 0.000425 0.005139 0.000070 -0.000444 -0.000053 5 C -0.029810 -0.003376 -0.011153 0.003206 -0.007832 -0.003179 6 H -0.011669 -0.004649 0.006621 0.001384 -0.005026 -0.001737 7 C 0.048072 0.042137 -0.109530 -0.020175 0.034925 0.009690 8 H 0.042137 0.001476 -0.010964 -0.001712 0.000382 0.000025 9 C -0.109530 -0.010964 1.390247 -0.032332 -0.100158 -0.030030 10 H -0.020175 -0.001712 -0.032332 -0.079760 -0.001433 -0.001744 11 C 0.034925 0.000382 -0.100158 -0.001433 -0.010369 0.019434 12 H 0.009690 0.000025 -0.030030 -0.001744 0.019434 0.007792 13 H -0.004283 -0.000363 0.010446 0.002279 0.012179 -0.002634 14 H 0.006953 0.000348 -0.008460 -0.004163 0.007361 0.006875 15 O -0.005738 -0.001921 0.002372 0.000484 0.000295 0.000039 16 O 0.005386 0.000956 -0.001125 -0.000257 0.000238 -0.000004 17 H -0.001069 0.000072 0.000185 0.000059 0.000076 0.000018 18 O -0.040785 -0.015487 -0.017034 0.008310 -0.002290 -0.000341 19 O 0.010932 0.002684 0.006154 -0.002141 0.002083 0.000144 20 H 0.003800 0.000684 -0.000127 -0.000510 -0.000259 -0.000137 13 14 15 16 17 18 1 H 0.000059 0.000291 -0.000435 0.000051 -0.000011 0.000334 2 C 0.000074 0.000784 -0.000460 0.000265 -0.000135 -0.000950 3 H -0.000030 -0.000008 -0.000201 0.000071 -0.000029 0.000210 4 H 0.000104 -0.000067 0.000886 -0.000169 0.000020 0.000001 5 C 0.001349 -0.000922 0.000761 -0.003073 0.000410 0.016769 6 H 0.000577 -0.000549 0.000752 -0.000962 0.000460 0.001996 7 C -0.004283 0.006953 -0.005738 0.005386 -0.001069 -0.040785 8 H -0.000363 0.000348 -0.001921 0.000956 0.000072 -0.015487 9 C 0.010446 -0.008460 0.002372 -0.001125 0.000185 -0.017034 10 H 0.002279 -0.004163 0.000484 -0.000257 0.000059 0.008310 11 C 0.012179 0.007361 0.000295 0.000238 0.000076 -0.002290 12 H -0.002634 0.006875 0.000039 -0.000004 0.000018 -0.000341 13 H 0.047566 -0.007364 0.000099 -0.000045 0.000016 0.000949 14 H -0.007364 0.013756 -0.000059 0.000036 -0.000003 -0.001337 15 O 0.000099 -0.000059 0.003043 -0.000663 0.000439 0.001611 16 O -0.000045 0.000036 -0.000663 0.000762 -0.000002 -0.000507 17 H 0.000016 -0.000003 0.000439 -0.000002 -0.000234 -0.000192 18 O 0.000949 -0.001337 0.001611 -0.000507 -0.000192 0.117447 19 O -0.001683 0.000718 -0.000546 0.000261 0.000028 -0.005792 20 H -0.000221 0.000148 -0.000639 0.000298 -0.000311 -0.000338 19 20 1 H -0.000154 0.000003 2 C 0.000067 0.000229 3 H -0.000014 0.000047 4 H 0.000016 -0.000075 5 C -0.006973 -0.001943 6 H -0.001255 -0.000353 7 C 0.010932 0.003800 8 H 0.002684 0.000684 9 C 0.006154 -0.000127 10 H -0.002141 -0.000510 11 C 0.002083 -0.000259 12 H 0.000144 -0.000137 13 H -0.001683 -0.000221 14 H 0.000718 0.000148 15 O -0.000546 -0.000639 16 O 0.000261 0.000298 17 H 0.000028 -0.000311 18 O -0.005792 -0.000338 19 O -0.001483 0.000764 20 H 0.000764 -0.000007 Mulliken charges and spin densities: 1 2 1 H 0.341146 -0.011099 2 C -1.174212 0.014404 3 H 0.239585 -0.001795 4 H 0.173594 0.001452 5 C 0.973690 -0.015636 6 H 0.363593 -0.001199 7 C 0.499987 -0.043764 8 H 0.275138 0.014389 9 C -0.691847 1.072061 10 H 0.355359 -0.132112 11 C -0.777190 -0.043959 12 H 0.288944 0.004981 13 H 0.301638 0.059074 14 H 0.190088 0.014337 15 O -0.580141 0.000118 16 O -0.373009 0.001515 17 H 0.223827 -0.000204 18 O -0.484241 0.062575 19 O -0.401165 0.003808 20 H 0.255216 0.001051 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.419887 0.002963 5 C 1.337283 -0.016835 7 C 0.775125 -0.029375 9 C -0.336488 0.939950 11 C 0.003479 0.034433 15 O -0.580141 0.000118 16 O -0.149182 0.001311 18 O -0.484241 0.062575 19 O -0.145948 0.004859 Electronic spatial extent (au): = 1255.6957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2312 Y= 1.4652 Z= -0.0178 Tot= 1.9139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6205 YY= -56.6784 ZZ= -52.8296 XY= 4.4135 XZ= -1.3774 YZ= 0.6103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2443 YY= -1.3023 ZZ= 2.5465 XY= 4.4135 XZ= -1.3774 YZ= 0.6103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5810 YYY= -2.1443 ZZZ= 0.1848 XYY= -15.0202 XXY= -13.2435 XXZ= 6.2556 XZZ= -5.2599 YZZ= -3.6456 YYZ= -4.4106 XYZ= 0.8274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.8290 YYYY= -591.8370 ZZZZ= -184.7493 XXXY= 19.7615 XXXZ= -12.8082 YYYX= 11.5404 YYYZ= 3.8949 ZZZX= 6.0392 ZZZY= 5.9776 XXYY= -224.1012 XXZZ= -167.9805 YYZZ= -125.3718 XXYZ= -8.7336 YYXZ= 0.7225 ZZXY= -0.6267 N-N= 5.168299895122D+02 E-N=-2.200786095181D+03 KE= 4.949943833605D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00091 4.05281 1.44614 1.35187 2 C(13) 0.00392 4.40169 1.57063 1.46825 3 H(1) -0.00004 -0.15981 -0.05702 -0.05331 4 H(1) 0.00067 3.00408 1.07193 1.00205 5 C(13) 0.00268 3.00883 1.07362 1.00364 6 H(1) 0.00014 0.62049 0.22141 0.20697 7 C(13) -0.01535 -17.26169 -6.15940 -5.75788 8 H(1) 0.00377 16.85525 6.01437 5.62230 9 C(13) 0.03738 42.02689 14.99624 14.01866 10 H(1) -0.01278 -57.11793 -20.38110 -19.05249 11 C(13) -0.02595 -29.17620 -10.41079 -9.73213 12 H(1) 0.00848 37.89078 13.52037 12.63900 13 H(1) 0.03055 136.55205 48.72516 45.54886 14 H(1) 0.00572 25.54570 9.11534 8.52113 15 O(17) 0.00063 -0.38087 -0.13590 -0.12704 16 O(17) 0.00031 -0.18648 -0.06654 -0.06220 17 H(1) 0.00001 0.05181 0.01849 0.01728 18 O(17) 0.05777 -35.01794 -12.49527 -11.68073 19 O(17) 0.00191 -1.15959 -0.41377 -0.38680 20 H(1) -0.00003 -0.13128 -0.04684 -0.04379 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001553 0.007133 -0.005580 2 Atom 0.009288 -0.001915 -0.007373 3 Atom 0.002125 0.001203 -0.003328 4 Atom 0.000769 0.000479 -0.001248 5 Atom 0.008576 -0.008325 -0.000251 6 Atom 0.003238 -0.004447 0.001210 7 Atom 0.018113 -0.010770 -0.007343 8 Atom 0.011092 -0.006561 -0.004530 9 Atom -0.551018 1.077673 -0.526655 10 Atom -0.025203 0.002761 0.022442 11 Atom -0.014375 0.008971 0.005404 12 Atom -0.008073 -0.007402 0.015474 13 Atom -0.007133 -0.000357 0.007490 14 Atom 0.008331 -0.007922 -0.000409 15 Atom 0.001002 -0.003216 0.002213 16 Atom 0.002196 -0.000198 -0.001998 17 Atom 0.003788 -0.001677 -0.002112 18 Atom 0.110659 0.037201 -0.147860 19 Atom -0.000006 0.021793 -0.021787 20 Atom 0.000855 -0.001108 0.000253 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007684 0.003454 -0.006986 2 Atom -0.008144 0.002229 -0.002170 3 Atom -0.005536 -0.001137 0.000953 4 Atom -0.002931 0.001677 -0.001768 5 Atom -0.003722 0.009667 -0.002083 6 Atom -0.001392 0.006888 -0.000769 7 Atom -0.003893 -0.001244 -0.002405 8 Atom 0.000131 -0.014001 0.001072 9 Atom 0.026965 0.006447 0.198610 10 Atom -0.011206 0.067073 -0.008845 11 Atom -0.000455 -0.010339 0.009268 12 Atom 0.001191 -0.000893 -0.005892 13 Atom -0.002810 -0.008150 0.008816 14 Atom 0.002221 -0.012224 -0.002722 15 Atom -0.004011 0.008626 -0.005636 16 Atom 0.000445 0.000721 -0.000535 17 Atom 0.000844 0.000815 -0.000111 18 Atom 0.233380 -0.059747 -0.034518 19 Atom 0.016144 0.020313 0.007945 20 Atom 0.003563 0.003445 0.002761 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.626 -1.651 -1.543 -0.0155 0.3980 0.9173 1 H(1) Bbb -0.0059 -3.171 -1.131 -1.058 0.8867 0.4295 -0.1713 Bcc 0.0146 7.797 2.782 2.601 -0.4622 0.8106 -0.3595 Baa -0.0082 -1.097 -0.392 -0.366 0.0783 0.4159 0.9060 2 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 0.4801 0.7807 -0.3999 Bcc 0.0140 1.877 0.670 0.626 0.8737 -0.4663 0.1385 Baa -0.0039 -2.083 -0.743 -0.695 0.6835 0.7074 0.1797 3 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 -0.0239 -0.2245 0.9742 Bcc 0.0074 3.961 1.413 1.321 0.7295 -0.6702 -0.1365 Baa -0.0024 -1.283 -0.458 -0.428 0.3596 0.7253 0.5870 4 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 -0.6560 -0.2508 0.7118 Bcc 0.0046 2.442 0.871 0.814 0.6635 -0.6411 0.3856 Baa -0.0091 -1.222 -0.436 -0.408 0.1990 0.9799 0.0133 5 C(13) Bbb -0.0064 -0.864 -0.308 -0.288 -0.5222 0.0945 0.8476 Bcc 0.0155 2.086 0.744 0.696 0.8293 -0.1756 0.5305 Baa -0.0050 -2.674 -0.954 -0.892 0.5539 0.6385 -0.5343 6 H(1) Bbb -0.0043 -2.321 -0.828 -0.774 -0.3536 0.7614 0.5433 Bcc 0.0094 4.995 1.782 1.666 0.7538 -0.1120 0.6475 Baa -0.0125 -1.683 -0.600 -0.561 0.1306 0.8875 0.4420 7 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 -0.0251 -0.4427 0.8963 Bcc 0.0187 2.504 0.894 0.835 0.9911 -0.1282 -0.0356 Baa -0.0129 -6.886 -2.457 -2.297 0.4985 -0.1544 0.8530 8 H(1) Bbb -0.0064 -3.422 -1.221 -1.142 0.0924 0.9879 0.1248 Bcc 0.0193 10.308 3.678 3.439 0.8619 -0.0166 -0.5067 Baa -0.5543 -74.385 -26.543 -24.812 0.7399 0.0692 -0.6691 9 C(13) Bbb -0.5480 -73.540 -26.241 -24.530 0.6725 -0.1007 0.7332 Bcc 1.1024 147.925 52.783 49.343 0.0167 0.9925 0.1211 Baa -0.0728 -38.832 -13.856 -12.953 0.8187 0.0545 -0.5716 10 H(1) Bbb 0.0003 0.155 0.055 0.052 0.0668 0.9797 0.1891 Bcc 0.0725 38.677 13.801 12.901 0.5703 -0.1929 0.7984 Baa -0.0192 -2.576 -0.919 -0.859 0.8970 -0.1250 0.4240 11 C(13) Bbb 0.0010 0.128 0.046 0.043 0.3798 0.7089 -0.5944 Bcc 0.0182 2.448 0.874 0.817 -0.2263 0.6942 0.6833 Baa -0.0095 -5.062 -1.806 -1.689 -0.5700 0.8040 0.1694 12 H(1) Bbb -0.0075 -3.985 -1.422 -1.329 0.8203 0.5454 0.1720 Bcc 0.0170 9.047 3.228 3.018 -0.0459 -0.2370 0.9704 Baa -0.0109 -5.830 -2.080 -1.945 0.8754 -0.1504 0.4594 13 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.3442 0.8612 -0.3740 Bcc 0.0162 8.663 3.091 2.890 -0.3394 0.4855 0.8057 Baa -0.0097 -5.170 -1.845 -1.724 0.4092 0.5757 0.7079 14 H(1) Bbb -0.0077 -4.111 -1.467 -1.371 -0.4248 0.8068 -0.4107 Bcc 0.0174 9.281 3.312 3.096 0.8075 0.1326 -0.5747 Baa -0.0075 0.545 0.195 0.182 -0.5086 0.4696 0.7217 15 O(17) Bbb -0.0056 0.406 0.145 0.135 0.6018 0.7933 -0.0921 Bcc 0.0131 -0.951 -0.339 -0.317 0.6157 -0.3875 0.6861 Baa -0.0023 0.166 0.059 0.055 -0.1791 0.2790 0.9434 16 O(17) Bbb -0.0001 0.005 0.002 0.002 -0.0914 0.9501 -0.2983 Bcc 0.0024 -0.171 -0.061 -0.057 0.9796 0.1397 0.1446 Baa -0.0023 -1.236 -0.441 -0.412 -0.1745 0.3874 0.9053 17 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.0799 0.9108 -0.4051 Bcc 0.0040 2.144 0.765 0.715 0.9814 0.1430 0.1280 Baa -0.1727 12.495 4.459 4.168 0.5673 -0.5267 0.6330 18 O(17) Bbb -0.1473 10.662 3.804 3.556 -0.3296 0.5592 0.7607 Bcc 0.3200 -23.157 -8.263 -7.724 0.7546 0.6402 -0.1436 Baa -0.0340 2.459 0.878 0.820 -0.5233 0.0302 0.8516 19 O(17) Bbb -0.0016 0.114 0.041 0.038 0.6669 -0.6075 0.4314 Bcc 0.0356 -2.573 -0.918 -0.858 0.5304 0.7937 0.2978 Baa -0.0038 -2.044 -0.729 -0.682 -0.5684 0.8194 -0.0744 20 H(1) Bbb -0.0028 -1.492 -0.532 -0.498 -0.5039 -0.2752 0.8187 Bcc 0.0066 3.535 1.261 1.179 0.6504 0.5029 0.5693 --------------------------------------------------------------------------------- 1\1\GINC-NODE346\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.78889305 89,2.5414905302,-0.2625953859\C,-0.2542387558,2.2995822976,-0.06754817 39\H,-0.4983060283,2.6301675928,0.9422922171\H,-0.8809998998,2.8420566 881,-0.772028012\C,-0.4821700758,0.8060408989,-0.2068091129\H,-0.28641 32521,0.4906189023,-1.2337524835\C,0.383968304,0.0125589075,0.77848789 58\H,0.1066825749,0.3299249952,1.7877726724\C,1.851845957,0.1639757439 ,0.5910435816\H,2.4602948795,-0.0006260901,1.4705014769\C,2.5260208985 ,0.1861635779,-0.730877112\H,1.9865887495,0.7800743583,-1.4707611811\H ,2.6003349428,-0.827684585,-1.1423042439\H,3.5375045344,0.5830859329,- 0.6492703014\O,-1.8704568258,0.6239754803,0.0548594589\O,-2.2967493151 ,-0.6417020321,-0.4429567942\H,-2.262862005,-1.1774068531,0.3592847554 \O,-0.0082570999,-1.3786269059,0.8283946324\O,0.2496679298,-1.98735873 01,-0.4320683636\H,-0.5779475718,-1.8068737094,-0.9019595262\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8375291\S2=0.755019\S2-1=0.\S2A=0.7 50019\RMSD=6.180e-09\RMSF=9.312e-06\Dipole=0.476967,0.5824037,-0.01751 41\Quadrupole=-1.0080684,-0.8665847,1.8746531,3.2608155,-1.0922848,0.4 937746\PG=C01 [X(C5H11O4)]\\@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 3 days 2 hours 45 minutes 33.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 07:51:03 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-p258.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.7888930589,2.5414905302,-0.2625953859 C,0,-0.2542387558,2.2995822976,-0.0675481739 H,0,-0.4983060283,2.6301675928,0.9422922171 H,0,-0.8809998998,2.8420566881,-0.772028012 C,0,-0.4821700758,0.8060408989,-0.2068091129 H,0,-0.2864132521,0.4906189023,-1.2337524835 C,0,0.383968304,0.0125589075,0.7784878958 H,0,0.1066825749,0.3299249952,1.7877726724 C,0,1.851845957,0.1639757439,0.5910435816 H,0,2.4602948795,-0.0006260901,1.4705014769 C,0,2.5260208985,0.1861635779,-0.730877112 H,0,1.9865887495,0.7800743583,-1.4707611811 H,0,2.6003349428,-0.827684585,-1.1423042439 H,0,3.5375045344,0.5830859329,-0.6492703014 O,0,-1.8704568258,0.6239754803,0.0548594589 O,0,-2.2967493151,-0.6417020321,-0.4429567942 H,0,-2.262862005,-1.1774068531,0.3592847554 O,0,-0.0082570999,-1.3786269059,0.8283946324 O,0,0.2496679298,-1.9873587301,-0.4320683636 H,0,-0.5779475718,-1.8068737094,-0.9019595262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5172 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5332 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4244 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4875 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4463 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4841 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4253 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9653 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4233 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9687 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2485 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9832 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2618 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6416 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4795 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.175 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1043 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.4448 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.796 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.7082 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.0931 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.4935 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.4356 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.0752 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.5181 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6892 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 100.2833 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.708 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 115.9125 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 124.1968 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.0871 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 112.7965 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5565 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.1264 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.394 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.1409 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.575 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9283 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0723 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.3713 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.2489 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.3481 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.9049 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.3714 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.036 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.7111 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 61.0127 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.9867 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.7603 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -59.0366 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 60.1644 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -62.3045 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 169.1275 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.9276 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 60.6035 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -67.9644 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -56.5507 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -179.0196 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 52.4125 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 161.9233 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 44.5162 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -77.3852 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 154.2118 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -41.4251 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 32.9607 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -162.6762 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -77.3147 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 87.0484 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 65.2765 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 178.7843 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -65.0618 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 42.2208 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -76.7647 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 163.8534 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -153.7295 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 87.2849 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -32.0969 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 97.7202 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -88.2063 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 0.788893 2.541491 -0.262595 2 6 0 -0.254239 2.299582 -0.067548 3 1 0 -0.498306 2.630168 0.942292 4 1 0 -0.881000 2.842057 -0.772028 5 6 0 -0.482170 0.806041 -0.206809 6 1 0 -0.286413 0.490619 -1.233752 7 6 0 0.383968 0.012559 0.778488 8 1 0 0.106683 0.329925 1.787773 9 6 0 1.851846 0.163976 0.591044 10 1 0 2.460295 -0.000626 1.470501 11 6 0 2.526021 0.186164 -0.730877 12 1 0 1.986589 0.780074 -1.470761 13 1 0 2.600335 -0.827685 -1.142304 14 1 0 3.537505 0.583086 -0.649270 15 8 0 -1.870457 0.623975 0.054859 16 8 0 -2.296749 -0.641702 -0.442957 17 1 0 -2.262862 -1.177407 0.359285 18 8 0 -0.008257 -1.378627 0.828395 19 8 0 0.249668 -1.987359 -0.432068 20 1 0 -0.577948 -1.806874 -0.901960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088433 0.000000 3 H 1.765361 1.090245 0.000000 4 H 1.771554 1.087842 1.769250 0.000000 5 C 2.151859 1.517238 2.155953 2.150325 0.000000 6 H 2.511076 2.152537 3.059042 2.469004 1.091982 7 C 2.764654 2.520627 2.767149 3.465588 1.533173 8 H 3.091997 2.729841 2.524275 3.720067 2.133493 9 C 2.740647 3.070855 3.424718 4.061838 2.548813 10 H 3.501366 3.876242 3.994171 4.926869 3.481692 11 C 2.963860 3.554770 4.233108 4.320099 3.115784 12 H 2.448821 3.049462 3.926878 3.600426 2.773629 13 H 3.925118 4.368465 5.089583 5.071863 3.611931 14 H 3.397018 4.202627 4.797018 4.963990 4.050094 15 O 3.293901 2.331266 2.587497 2.565668 1.424415 16 O 4.436940 3.600546 3.982266 3.774812 2.333329 17 H 4.850788 4.038095 4.236883 4.398352 2.724957 18 O 4.146448 3.793737 4.040242 4.597521 2.463537 19 O 4.563985 4.331820 4.875437 4.971643 2.896448 20 H 4.602750 4.202857 4.805720 4.660609 2.705500 6 7 8 9 10 6 H 0.000000 7 C 2.174181 0.000000 8 H 3.051223 1.093739 0.000000 9 C 2.829970 1.487524 2.122568 0.000000 10 H 3.885707 2.188650 2.397794 1.082012 0.000000 11 C 2.873215 2.626159 3.495349 1.484075 2.210266 12 H 2.303583 2.866460 3.788763 2.156101 3.079759 13 H 3.174839 3.050858 4.017924 2.132632 2.744156 14 H 3.869434 3.508388 4.215899 2.134356 2.448373 15 O 2.046338 2.445384 2.645474 3.788751 4.598867 16 O 2.439049 3.017653 3.420044 4.350760 5.167376 17 H 3.037503 2.932143 3.150773 4.334033 4.992777 18 O 2.797124 1.446281 1.962847 2.428156 2.899127 19 O 2.659032 2.341613 3.212155 2.870884 3.528987 20 H 2.339562 2.656976 3.502754 3.466584 4.256996 11 12 13 14 15 11 C 0.000000 12 H 1.091396 0.000000 13 H 1.096669 1.751987 0.000000 14 H 1.089636 1.766067 1.763985 0.000000 15 O 4.487547 4.150745 4.850618 5.453762 0.000000 16 O 4.901772 4.628695 4.950264 5.964997 1.425302 17 H 5.097173 5.023807 5.101741 6.144979 1.868592 18 O 3.361914 3.731691 3.315410 4.313263 2.841929 19 O 3.161529 3.428478 2.715679 4.179023 3.398690 20 H 3.692707 3.686825 3.334375 4.765785 2.914637 16 17 18 19 20 16 O 0.000000 17 H 0.965256 0.000000 18 O 2.719667 2.311665 0.000000 19 O 2.880130 2.755915 1.423322 0.000000 20 H 2.126638 2.196794 1.871381 0.968669 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 0.825183 2.533930 -0.221065 2 6 0 -0.220898 2.301848 -0.029910 3 1 0 -0.460328 2.616726 0.986041 4 1 0 -0.840899 2.865312 -0.723817 5 6 0 -0.468043 0.814199 -0.196739 6 1 0 -0.276730 0.515418 -1.229479 7 6 0 0.388196 -0.008496 0.773132 8 1 0 0.115380 0.293603 1.788303 9 6 0 1.857828 0.127525 0.587642 10 1 0 2.464436 -0.061177 1.463524 11 6 0 2.531747 0.165606 -0.734047 12 1 0 1.999715 0.780030 -1.462450 13 1 0 2.592883 -0.841296 -1.164271 14 1 0 3.548274 0.547931 -0.645698 15 8 0 -1.858457 0.645137 0.062346 16 8 0 -2.301152 -0.605501 -0.458625 17 1 0 -2.273853 -1.156404 0.333512 18 8 0 -0.021846 -1.395220 0.797439 19 8 0 0.227777 -1.983697 -0.474265 20 1 0 -0.597625 -1.783910 -0.940223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804129 1.4454667 0.9962152 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 516.8428426896 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 = 516.8299895122 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-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-p258.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 = 0.7550 S= 0.5025 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) = -497.837529103 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.70097369D+02 **** Warning!!: The largest beta MO coefficient is 0.71747864D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D+01 1.22D+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= 7.59D+00 2.44D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.73D-01 8.76D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.85D-03 9.35D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.81D-05 8.18D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.03D-07 1.08D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-08 1.02D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-10 8.19D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-12 7.54D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-14 8.68D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.54D-15 4.49D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 485 with 63 vectors. Isotropic polarizability for W= 0.000000 82.67 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 -- -19.32262 -19.32078 -19.32012 -19.30814 -10.35389 Alpha occ. eigenvalues -- -10.35184 -10.30752 -10.29147 -10.28691 -1.25145 Alpha occ. eigenvalues -- -1.23404 -1.03861 -1.01186 -0.90210 -0.85515 Alpha occ. eigenvalues -- -0.79265 -0.73048 -0.67583 -0.65356 -0.62317 Alpha occ. eigenvalues -- -0.58970 -0.58147 -0.55695 -0.54406 -0.52797 Alpha occ. eigenvalues -- -0.51274 -0.50716 -0.48882 -0.47929 -0.46094 Alpha occ. eigenvalues -- -0.45472 -0.44003 -0.40043 -0.39598 -0.38666 Alpha occ. eigenvalues -- -0.35358 -0.29161 Alpha virt. eigenvalues -- 0.02847 0.03446 0.03812 0.03853 0.05385 Alpha virt. eigenvalues -- 0.05497 0.05688 0.05991 0.06771 0.07924 Alpha virt. eigenvalues -- 0.08097 0.09438 0.09994 0.10631 0.11173 Alpha virt. eigenvalues -- 0.11281 0.11649 0.11765 0.12215 0.12378 Alpha virt. eigenvalues -- 0.12870 0.13042 0.14087 0.14496 0.14719 Alpha virt. eigenvalues -- 0.15745 0.16038 0.16474 0.17046 0.18039 Alpha virt. eigenvalues -- 0.18708 0.19045 0.19184 0.19241 0.20131 Alpha virt. eigenvalues -- 0.20652 0.21003 0.21714 0.22147 0.23518 Alpha virt. eigenvalues -- 0.23769 0.24746 0.24899 0.25466 0.25750 Alpha virt. eigenvalues -- 0.26210 0.26706 0.27443 0.27661 0.27975 Alpha virt. eigenvalues -- 0.28306 0.28808 0.29158 0.29558 0.30174 Alpha virt. eigenvalues -- 0.30934 0.31355 0.31805 0.32224 0.33031 Alpha virt. eigenvalues -- 0.33115 0.33745 0.34519 0.34750 0.35681 Alpha virt. eigenvalues -- 0.35954 0.36717 0.37534 0.37854 0.38064 Alpha virt. eigenvalues -- 0.38693 0.38964 0.39489 0.39895 0.40368 Alpha virt. eigenvalues -- 0.40957 0.41466 0.41844 0.42207 0.43000 Alpha virt. eigenvalues -- 0.43264 0.43821 0.44593 0.45090 0.45868 Alpha virt. eigenvalues -- 0.46065 0.46465 0.47196 0.47441 0.48283 Alpha virt. eigenvalues -- 0.48354 0.48833 0.49361 0.49833 0.50305 Alpha virt. eigenvalues -- 0.50701 0.51338 0.51828 0.52051 0.52236 Alpha virt. eigenvalues -- 0.53363 0.53608 0.53996 0.54850 0.55355 Alpha virt. eigenvalues -- 0.55961 0.56665 0.56906 0.57685 0.58817 Alpha virt. eigenvalues -- 0.59173 0.59650 0.60523 0.61078 0.62313 Alpha virt. eigenvalues -- 0.62771 0.63519 0.64254 0.64469 0.64539 Alpha virt. eigenvalues -- 0.65956 0.66629 0.67178 0.67550 0.68300 Alpha virt. eigenvalues -- 0.69597 0.70186 0.70890 0.71999 0.73183 Alpha virt. eigenvalues -- 0.73435 0.74159 0.74432 0.75047 0.76089 Alpha virt. eigenvalues -- 0.77442 0.77981 0.78624 0.79271 0.80280 Alpha virt. eigenvalues -- 0.81009 0.81465 0.81875 0.82626 0.83280 Alpha virt. eigenvalues -- 0.83506 0.84076 0.85078 0.85753 0.86290 Alpha virt. eigenvalues -- 0.87073 0.88183 0.88703 0.89564 0.90078 Alpha virt. eigenvalues -- 0.90662 0.91112 0.91750 0.92361 0.92823 Alpha virt. eigenvalues -- 0.93562 0.93983 0.94735 0.95192 0.95830 Alpha virt. eigenvalues -- 0.96228 0.97166 0.97572 0.98611 0.99161 Alpha virt. eigenvalues -- 0.99740 0.99995 1.01030 1.01864 1.02505 Alpha virt. eigenvalues -- 1.03010 1.03765 1.04549 1.05237 1.05312 Alpha virt. eigenvalues -- 1.06139 1.07035 1.07077 1.08202 1.08536 Alpha virt. eigenvalues -- 1.08932 1.10103 1.10957 1.11392 1.12308 Alpha virt. eigenvalues -- 1.12483 1.13276 1.14247 1.15390 1.15568 Alpha virt. eigenvalues -- 1.16079 1.16877 1.17071 1.18173 1.19353 Alpha virt. eigenvalues -- 1.19816 1.20265 1.20969 1.21263 1.22308 Alpha virt. eigenvalues -- 1.22945 1.24305 1.25458 1.26392 1.26572 Alpha virt. eigenvalues -- 1.27561 1.28340 1.28838 1.29776 1.31174 Alpha virt. eigenvalues -- 1.31859 1.33126 1.33351 1.34196 1.34665 Alpha virt. eigenvalues -- 1.35329 1.36089 1.36732 1.37365 1.38254 Alpha virt. eigenvalues -- 1.38572 1.39045 1.40564 1.41702 1.42051 Alpha virt. eigenvalues -- 1.42604 1.43402 1.44029 1.44561 1.45298 Alpha virt. eigenvalues -- 1.46216 1.47237 1.48691 1.49387 1.49853 Alpha virt. eigenvalues -- 1.51210 1.51808 1.51866 1.52933 1.54078 Alpha virt. eigenvalues -- 1.54679 1.55322 1.56611 1.57226 1.57538 Alpha virt. eigenvalues -- 1.58676 1.59392 1.59560 1.60944 1.61613 Alpha virt. eigenvalues -- 1.62457 1.62736 1.63590 1.63856 1.64632 Alpha virt. eigenvalues -- 1.65676 1.65924 1.66720 1.67764 1.68596 Alpha virt. eigenvalues -- 1.69825 1.70566 1.71187 1.72491 1.72642 Alpha virt. eigenvalues -- 1.73014 1.74017 1.75342 1.75473 1.76474 Alpha virt. eigenvalues -- 1.78345 1.78784 1.79725 1.80862 1.81436 Alpha virt. eigenvalues -- 1.82533 1.84316 1.84747 1.85475 1.86281 Alpha virt. eigenvalues -- 1.86616 1.87137 1.89721 1.90214 1.91164 Alpha virt. eigenvalues -- 1.91587 1.92384 1.93334 1.93533 1.94512 Alpha virt. eigenvalues -- 1.95760 1.96396 1.97754 1.99045 2.01533 Alpha virt. eigenvalues -- 2.02235 2.03139 2.03301 2.04978 2.06236 Alpha virt. eigenvalues -- 2.07187 2.09521 2.09774 2.10629 2.11098 Alpha virt. eigenvalues -- 2.11655 2.12594 2.14885 2.15322 2.16027 Alpha virt. eigenvalues -- 2.16394 2.17827 2.19393 2.20246 2.21004 Alpha virt. eigenvalues -- 2.22385 2.23675 2.24858 2.25174 2.25676 Alpha virt. eigenvalues -- 2.27804 2.28926 2.30082 2.30977 2.31627 Alpha virt. eigenvalues -- 2.33039 2.33617 2.34987 2.36307 2.37001 Alpha virt. eigenvalues -- 2.38747 2.40974 2.41423 2.42099 2.44719 Alpha virt. eigenvalues -- 2.47657 2.48274 2.50583 2.51649 2.52468 Alpha virt. eigenvalues -- 2.55085 2.55476 2.58462 2.60348 2.61547 Alpha virt. eigenvalues -- 2.61762 2.63641 2.67886 2.68899 2.69482 Alpha virt. eigenvalues -- 2.70189 2.71418 2.73710 2.76498 2.77340 Alpha virt. eigenvalues -- 2.79012 2.80325 2.81201 2.82190 2.82736 Alpha virt. eigenvalues -- 2.83965 2.88141 2.88222 2.91734 2.95010 Alpha virt. eigenvalues -- 2.95587 2.96458 2.97547 3.02586 3.03338 Alpha virt. eigenvalues -- 3.04471 3.05329 3.07694 3.09885 3.12730 Alpha virt. eigenvalues -- 3.13720 3.15546 3.16557 3.18985 3.19742 Alpha virt. eigenvalues -- 3.21686 3.23377 3.23898 3.25539 3.26552 Alpha virt. eigenvalues -- 3.28330 3.29176 3.31360 3.31892 3.33931 Alpha virt. eigenvalues -- 3.36454 3.37442 3.40226 3.40652 3.44067 Alpha virt. eigenvalues -- 3.44153 3.44589 3.45653 3.46892 3.47573 Alpha virt. eigenvalues -- 3.48027 3.48338 3.50309 3.52223 3.52586 Alpha virt. eigenvalues -- 3.54020 3.55463 3.57976 3.58869 3.60249 Alpha virt. eigenvalues -- 3.60524 3.62473 3.64020 3.65912 3.67420 Alpha virt. eigenvalues -- 3.67910 3.69173 3.71915 3.72443 3.73486 Alpha virt. eigenvalues -- 3.74649 3.74868 3.77114 3.77804 3.78196 Alpha virt. eigenvalues -- 3.80470 3.81645 3.83204 3.83378 3.86175 Alpha virt. eigenvalues -- 3.88196 3.88817 3.92041 3.93022 3.93317 Alpha virt. eigenvalues -- 3.95870 3.96851 3.97554 3.98970 3.99832 Alpha virt. eigenvalues -- 4.01690 4.03609 4.04221 4.05425 4.06099 Alpha virt. eigenvalues -- 4.06348 4.08349 4.08932 4.11298 4.13001 Alpha virt. eigenvalues -- 4.14007 4.14654 4.14800 4.17984 4.18609 Alpha virt. eigenvalues -- 4.19476 4.20906 4.22688 4.23854 4.25698 Alpha virt. eigenvalues -- 4.26737 4.27353 4.28873 4.30817 4.32517 Alpha virt. eigenvalues -- 4.33754 4.35480 4.38162 4.38724 4.39532 Alpha virt. eigenvalues -- 4.41363 4.43602 4.45091 4.46069 4.48367 Alpha virt. eigenvalues -- 4.49564 4.52802 4.53646 4.54885 4.56945 Alpha virt. eigenvalues -- 4.57737 4.59108 4.59513 4.60242 4.60630 Alpha virt. eigenvalues -- 4.63069 4.64776 4.66640 4.68198 4.69768 Alpha virt. eigenvalues -- 4.70149 4.71131 4.71750 4.74888 4.77088 Alpha virt. eigenvalues -- 4.79770 4.81614 4.83490 4.84599 4.85983 Alpha virt. eigenvalues -- 4.88551 4.90268 4.90527 4.94433 4.95858 Alpha virt. eigenvalues -- 4.97061 4.98888 5.00051 5.02168 5.03302 Alpha virt. eigenvalues -- 5.04636 5.05501 5.08011 5.08944 5.10546 Alpha virt. eigenvalues -- 5.11991 5.13150 5.15417 5.16761 5.18554 Alpha virt. eigenvalues -- 5.19859 5.20582 5.21238 5.22964 5.24028 Alpha virt. eigenvalues -- 5.26740 5.27790 5.29286 5.31138 5.32248 Alpha virt. eigenvalues -- 5.33121 5.35211 5.37620 5.41154 5.42423 Alpha virt. eigenvalues -- 5.44699 5.47538 5.50113 5.52496 5.56078 Alpha virt. eigenvalues -- 5.56868 5.59111 5.63797 5.65292 5.68123 Alpha virt. eigenvalues -- 5.73804 5.76306 5.79366 5.83738 5.87083 Alpha virt. eigenvalues -- 5.89224 5.92824 5.94510 5.96672 5.98771 Alpha virt. eigenvalues -- 6.01899 6.04084 6.08470 6.09262 6.16110 Alpha virt. eigenvalues -- 6.17154 6.27352 6.31704 6.34524 6.37255 Alpha virt. eigenvalues -- 6.40374 6.45539 6.48312 6.50009 6.52114 Alpha virt. eigenvalues -- 6.53818 6.56622 6.56784 6.58390 6.60011 Alpha virt. eigenvalues -- 6.62821 6.63974 6.67044 6.67571 6.71640 Alpha virt. eigenvalues -- 6.75302 6.77551 6.83119 6.83847 6.90074 Alpha virt. eigenvalues -- 6.92259 6.95501 6.96915 6.97776 6.99987 Alpha virt. eigenvalues -- 7.01280 7.03609 7.04970 7.06636 7.07483 Alpha virt. eigenvalues -- 7.11109 7.12064 7.13518 7.14791 7.19378 Alpha virt. eigenvalues -- 7.30444 7.32100 7.36230 7.42779 7.45243 Alpha virt. eigenvalues -- 7.47193 7.63931 7.70512 7.72497 7.77063 Alpha virt. eigenvalues -- 7.82472 7.85440 8.23891 8.25014 8.38814 Alpha virt. eigenvalues -- 8.42214 15.17397 15.37541 15.59185 15.98557 Alpha virt. eigenvalues -- 16.25540 17.14990 17.74589 18.50877 19.51784 Beta occ. eigenvalues -- -19.32257 -19.32078 -19.31802 -19.30819 -10.35380 Beta occ. eigenvalues -- -10.35262 -10.29650 -10.29138 -10.28756 -1.25067 Beta occ. eigenvalues -- -1.23203 -1.03779 -1.00923 -0.88954 -0.84739 Beta occ. eigenvalues -- -0.79012 -0.72206 -0.66800 -0.65045 -0.61967 Beta occ. eigenvalues -- -0.58377 -0.57674 -0.55541 -0.54146 -0.52476 Beta occ. eigenvalues -- -0.50912 -0.49579 -0.48362 -0.47710 -0.45706 Beta occ. eigenvalues -- -0.45392 -0.43722 -0.40000 -0.39326 -0.38189 Beta occ. eigenvalues -- -0.35066 Beta virt. eigenvalues -- -0.00147 0.03125 0.03682 0.03959 0.03975 Beta virt. eigenvalues -- 0.05562 0.05711 0.05909 0.06210 0.06961 Beta virt. eigenvalues -- 0.08077 0.08274 0.09512 0.10226 0.10903 Beta virt. eigenvalues -- 0.11371 0.11642 0.11776 0.12033 0.12422 Beta virt. eigenvalues -- 0.12580 0.13112 0.13176 0.14325 0.14616 Beta virt. eigenvalues -- 0.14834 0.15904 0.16243 0.16621 0.17254 Beta virt. eigenvalues -- 0.18221 0.18827 0.19208 0.19254 0.19401 Beta virt. eigenvalues -- 0.20328 0.20828 0.21105 0.21927 0.22344 Beta virt. eigenvalues -- 0.23673 0.23849 0.24827 0.25007 0.25727 Beta virt. eigenvalues -- 0.25909 0.26354 0.27068 0.27530 0.27899 Beta virt. eigenvalues -- 0.28128 0.28382 0.28925 0.29234 0.30029 Beta virt. eigenvalues -- 0.30447 0.31156 0.31495 0.32049 0.32390 Beta virt. eigenvalues -- 0.33191 0.33310 0.33959 0.34692 0.35283 Beta virt. eigenvalues -- 0.35706 0.36082 0.36901 0.37640 0.37982 Beta virt. eigenvalues -- 0.38401 0.38897 0.38998 0.39534 0.39939 Beta virt. eigenvalues -- 0.40566 0.41304 0.41635 0.42022 0.42481 Beta virt. eigenvalues -- 0.43169 0.43475 0.43877 0.44733 0.45117 Beta virt. eigenvalues -- 0.45826 0.46172 0.46543 0.47307 0.47616 Beta virt. eigenvalues -- 0.48366 0.48692 0.48918 0.49506 0.50094 Beta virt. eigenvalues -- 0.50326 0.50815 0.51371 0.51983 0.52110 Beta virt. eigenvalues -- 0.52355 0.53531 0.53691 0.54118 0.54937 Beta virt. eigenvalues -- 0.55392 0.56054 0.56771 0.57033 0.58048 Beta virt. eigenvalues -- 0.58903 0.59260 0.59673 0.60727 0.61187 Beta virt. eigenvalues -- 0.62470 0.62879 0.63512 0.64364 0.64462 Beta virt. eigenvalues -- 0.64592 0.65951 0.66780 0.67161 0.67670 Beta virt. eigenvalues -- 0.68352 0.69659 0.70228 0.70915 0.72137 Beta virt. eigenvalues -- 0.73290 0.73422 0.74368 0.74578 0.75103 Beta virt. eigenvalues -- 0.76264 0.77531 0.78249 0.78622 0.79322 Beta virt. eigenvalues -- 0.80276 0.81032 0.81595 0.81989 0.82702 Beta virt. eigenvalues -- 0.83272 0.83652 0.84205 0.85166 0.85851 Beta virt. eigenvalues -- 0.86367 0.87067 0.88231 0.88726 0.89583 Beta virt. eigenvalues -- 0.90207 0.90714 0.91140 0.91795 0.92497 Beta virt. eigenvalues -- 0.92927 0.93591 0.94222 0.94721 0.95218 Beta virt. eigenvalues -- 0.95905 0.96262 0.97228 0.97681 0.98687 Beta virt. eigenvalues -- 0.99221 0.99789 1.00071 1.01079 1.02002 Beta virt. eigenvalues -- 1.02556 1.03131 1.03805 1.04550 1.05277 Beta virt. eigenvalues -- 1.05355 1.06170 1.07113 1.07242 1.08276 Beta virt. eigenvalues -- 1.08587 1.08951 1.10099 1.10966 1.11462 Beta virt. eigenvalues -- 1.12406 1.12529 1.13276 1.14271 1.15450 Beta virt. eigenvalues -- 1.15583 1.16262 1.16863 1.17200 1.18277 Beta virt. eigenvalues -- 1.19374 1.19794 1.20259 1.20971 1.21274 Beta virt. eigenvalues -- 1.22271 1.22960 1.24594 1.25508 1.26442 Beta virt. eigenvalues -- 1.26723 1.27622 1.28462 1.28864 1.29900 Beta virt. eigenvalues -- 1.31236 1.31871 1.33200 1.33308 1.34231 Beta virt. eigenvalues -- 1.34622 1.35384 1.36220 1.36807 1.37402 Beta virt. eigenvalues -- 1.38254 1.38605 1.39064 1.40578 1.41759 Beta virt. eigenvalues -- 1.42098 1.42740 1.43441 1.44053 1.44643 Beta virt. eigenvalues -- 1.45333 1.46252 1.47434 1.48772 1.49424 Beta virt. eigenvalues -- 1.50000 1.51482 1.51853 1.51881 1.53273 Beta virt. eigenvalues -- 1.54226 1.54816 1.55420 1.56695 1.57297 Beta virt. eigenvalues -- 1.57847 1.58810 1.59467 1.59692 1.61017 Beta virt. eigenvalues -- 1.61674 1.62587 1.62838 1.63703 1.64035 Beta virt. eigenvalues -- 1.64730 1.65794 1.66051 1.66845 1.67854 Beta virt. eigenvalues -- 1.68731 1.70032 1.70688 1.71520 1.72664 Beta virt. eigenvalues -- 1.72826 1.73170 1.74112 1.75431 1.75541 Beta virt. eigenvalues -- 1.76839 1.78540 1.78857 1.79872 1.81070 Beta virt. eigenvalues -- 1.81715 1.82611 1.84548 1.85097 1.85606 Beta virt. eigenvalues -- 1.86452 1.86919 1.87545 1.89855 1.90420 Beta virt. eigenvalues -- 1.91267 1.91713 1.92478 1.93443 1.93695 Beta virt. eigenvalues -- 1.94669 1.95983 1.96544 1.98030 1.99191 Beta virt. eigenvalues -- 2.01644 2.02321 2.03269 2.03419 2.05150 Beta virt. eigenvalues -- 2.06351 2.07246 2.09586 2.09998 2.10701 Beta virt. eigenvalues -- 2.11335 2.12032 2.12749 2.15060 2.15456 Beta virt. eigenvalues -- 2.16329 2.16754 2.17951 2.19641 2.20343 Beta virt. eigenvalues -- 2.21136 2.22644 2.23765 2.25129 2.25307 Beta virt. eigenvalues -- 2.25888 2.27938 2.29020 2.30224 2.31017 Beta virt. eigenvalues -- 2.31701 2.33132 2.33691 2.35091 2.36498 Beta virt. eigenvalues -- 2.37344 2.38833 2.41104 2.41501 2.42195 Beta virt. eigenvalues -- 2.44893 2.47831 2.48496 2.50693 2.51747 Beta virt. eigenvalues -- 2.52651 2.55223 2.55581 2.58508 2.60451 Beta virt. eigenvalues -- 2.61712 2.61832 2.63947 2.68046 2.69027 Beta virt. eigenvalues -- 2.69690 2.70329 2.71598 2.73856 2.76588 Beta virt. eigenvalues -- 2.77513 2.79133 2.80737 2.81418 2.82607 Beta virt. eigenvalues -- 2.82855 2.84184 2.88300 2.88368 2.91897 Beta virt. eigenvalues -- 2.95117 2.95761 2.96892 2.97755 3.02762 Beta virt. eigenvalues -- 3.03487 3.04610 3.05513 3.08110 3.10249 Beta virt. eigenvalues -- 3.13057 3.14075 3.16080 3.16844 3.19151 Beta virt. eigenvalues -- 3.20184 3.22054 3.23703 3.24314 3.25977 Beta virt. eigenvalues -- 3.26860 3.28735 3.29721 3.31754 3.32132 Beta virt. eigenvalues -- 3.34390 3.37331 3.37786 3.40803 3.41231 Beta virt. eigenvalues -- 3.44232 3.44681 3.45287 3.46125 3.47259 Beta virt. eigenvalues -- 3.47779 3.48524 3.48855 3.50568 3.52494 Beta virt. eigenvalues -- 3.53174 3.54479 3.55886 3.58734 3.59624 Beta virt. eigenvalues -- 3.60578 3.61183 3.63308 3.64277 3.66489 Beta virt. eigenvalues -- 3.67910 3.68688 3.69381 3.72153 3.72808 Beta virt. eigenvalues -- 3.74471 3.74979 3.75666 3.77768 3.78213 Beta virt. eigenvalues -- 3.78525 3.81104 3.82068 3.83597 3.83766 Beta virt. eigenvalues -- 3.86806 3.88615 3.89506 3.92808 3.93518 Beta virt. eigenvalues -- 3.93975 3.96536 3.97290 3.98203 3.99542 Beta virt. eigenvalues -- 4.00120 4.01820 4.03811 4.04300 4.05592 Beta virt. eigenvalues -- 4.06401 4.06735 4.08503 4.09309 4.11651 Beta virt. eigenvalues -- 4.13137 4.14188 4.14901 4.15387 4.18611 Beta virt. eigenvalues -- 4.18754 4.20116 4.21184 4.23139 4.24109 Beta virt. eigenvalues -- 4.26028 4.26891 4.27605 4.29071 4.31066 Beta virt. eigenvalues -- 4.32761 4.34106 4.35866 4.38432 4.39082 Beta virt. eigenvalues -- 4.39839 4.41590 4.43791 4.45215 4.46393 Beta virt. eigenvalues -- 4.48636 4.49997 4.52981 4.53877 4.55075 Beta virt. eigenvalues -- 4.57184 4.58106 4.59371 4.59895 4.60678 Beta virt. eigenvalues -- 4.60990 4.63618 4.65082 4.66825 4.68408 Beta virt. eigenvalues -- 4.69968 4.70402 4.71295 4.71923 4.75153 Beta virt. eigenvalues -- 4.77332 4.79948 4.81726 4.83889 4.84776 Beta virt. eigenvalues -- 4.86389 4.88894 4.90364 4.90774 4.94900 Beta virt. eigenvalues -- 4.95974 4.97304 4.99051 5.00312 5.02413 Beta virt. eigenvalues -- 5.03586 5.04795 5.05865 5.08297 5.09195 Beta virt. eigenvalues -- 5.10637 5.12201 5.13840 5.15656 5.17032 Beta virt. eigenvalues -- 5.18856 5.20333 5.20938 5.21317 5.23111 Beta virt. eigenvalues -- 5.24145 5.26816 5.28006 5.29495 5.31349 Beta virt. eigenvalues -- 5.32491 5.33400 5.35399 5.37744 5.41273 Beta virt. eigenvalues -- 5.42561 5.44835 5.47802 5.50373 5.52626 Beta virt. eigenvalues -- 5.56230 5.57063 5.59280 5.63907 5.65484 Beta virt. eigenvalues -- 5.68324 5.74126 5.76593 5.79538 5.83916 Beta virt. eigenvalues -- 5.87480 5.89277 5.93149 5.94558 5.96835 Beta virt. eigenvalues -- 5.98998 6.02268 6.04310 6.08626 6.09409 Beta virt. eigenvalues -- 6.16215 6.17230 6.27421 6.31720 6.34958 Beta virt. eigenvalues -- 6.37353 6.40457 6.45595 6.48403 6.50057 Beta virt. eigenvalues -- 6.52173 6.53962 6.56685 6.56828 6.58452 Beta virt. eigenvalues -- 6.60149 6.62897 6.64009 6.67147 6.67659 Beta virt. eigenvalues -- 6.71811 6.75392 6.77661 6.83361 6.83908 Beta virt. eigenvalues -- 6.90094 6.92289 6.95544 6.96970 6.97855 Beta virt. eigenvalues -- 7.00106 7.01446 7.03885 7.04999 7.06749 Beta virt. eigenvalues -- 7.07634 7.11165 7.12080 7.13603 7.14994 Beta virt. eigenvalues -- 7.19411 7.30525 7.32204 7.36250 7.43023 Beta virt. eigenvalues -- 7.45646 7.47309 7.64000 7.70630 7.72690 Beta virt. eigenvalues -- 7.77163 7.82554 7.85600 8.23906 8.25110 Beta virt. eigenvalues -- 8.38938 8.42230 15.17527 15.37721 15.59268 Beta virt. eigenvalues -- 15.98639 16.26928 17.15101 17.74602 18.50956 Beta virt. eigenvalues -- 19.52083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376835 0.338533 -0.016725 -0.036012 -0.021174 0.009266 2 C 0.338533 6.464864 0.441073 0.517167 -0.469782 -0.180216 3 H -0.016725 0.441073 0.429531 0.001393 -0.019059 0.004465 4 H -0.036012 0.517167 0.001393 0.487840 -0.113575 -0.075048 5 C -0.021174 -0.469782 -0.019059 -0.113575 5.887786 0.415326 6 H 0.009266 -0.180216 0.004465 -0.075048 0.415326 0.767491 7 C -0.016878 0.075660 -0.051544 0.005000 -0.166753 -0.108390 8 H 0.010959 -0.089381 -0.041156 -0.010125 -0.092656 0.014356 9 C 0.010459 0.009091 0.003863 0.018457 0.067168 -0.094944 10 H -0.000376 0.016915 0.002304 0.001140 -0.005162 0.001955 11 C -0.000523 0.014739 0.000582 0.000361 -0.061079 -0.013331 12 H 0.008427 -0.015479 -0.003309 -0.004352 -0.004140 0.000273 13 H 0.000365 0.003929 0.000369 0.000538 -0.000479 -0.006878 14 H -0.002714 -0.000469 0.000263 0.000044 0.004777 0.002867 15 O -0.006312 0.065936 0.009114 0.042968 -0.316613 -0.107102 16 O 0.003583 -0.012569 -0.006921 -0.008067 -0.127040 -0.011573 17 H 0.000611 0.001563 -0.000346 -0.000921 0.015929 0.015051 18 O 0.001732 -0.008126 0.008444 -0.003458 0.059089 0.049772 19 O -0.000511 0.003987 -0.000887 0.001917 -0.004741 -0.035052 20 H -0.000690 -0.003223 -0.001040 0.001139 -0.021513 -0.011882 7 8 9 10 11 12 1 H -0.016878 0.010959 0.010459 -0.000376 -0.000523 0.008427 2 C 0.075660 -0.089381 0.009091 0.016915 0.014739 -0.015479 3 H -0.051544 -0.041156 0.003863 0.002304 0.000582 -0.003309 4 H 0.005000 -0.010125 0.018457 0.001140 0.000361 -0.004352 5 C -0.166753 -0.092656 0.067168 -0.005162 -0.061079 -0.004140 6 H -0.108390 0.014356 -0.094944 0.001955 -0.013331 0.000273 7 C 5.935024 0.423036 -0.357694 -0.144202 0.083035 0.034561 8 H 0.423036 0.938066 -0.416097 -0.100472 0.012998 0.011792 9 C -0.357694 -0.416097 7.423910 0.329006 -0.231682 -0.024289 10 H -0.144202 -0.100472 0.329006 0.718680 -0.101305 -0.007973 11 C 0.083035 0.012998 -0.231682 -0.101305 5.879024 0.334200 12 H 0.034561 0.011792 -0.024289 -0.007973 0.334200 0.402188 13 H -0.014363 -0.001961 0.001387 -0.004457 0.378390 -0.011691 14 H 0.008352 0.005785 -0.073321 -0.041196 0.468232 -0.003269 15 O 0.087106 0.061027 0.007823 -0.001715 -0.001093 0.002288 16 O 0.024501 -0.001888 0.003091 0.001041 0.006350 0.000977 17 H -0.008438 -0.009998 0.002925 0.001081 -0.000079 -0.000160 18 O -0.278545 -0.003599 -0.018158 -0.012551 0.010812 -0.003696 19 O -0.080056 0.006888 0.039626 -0.005533 -0.009905 -0.004883 20 H 0.050598 0.007287 -0.008775 -0.002540 0.007461 -0.000408 13 14 15 16 17 18 1 H 0.000365 -0.002714 -0.006312 0.003583 0.000611 0.001732 2 C 0.003929 -0.000469 0.065936 -0.012569 0.001563 -0.008126 3 H 0.000369 0.000263 0.009114 -0.006921 -0.000346 0.008444 4 H 0.000538 0.000044 0.042968 -0.008067 -0.000921 -0.003458 5 C -0.000479 0.004777 -0.316613 -0.127040 0.015929 0.059089 6 H -0.006878 0.002867 -0.107102 -0.011573 0.015051 0.049772 7 C -0.014363 0.008352 0.087106 0.024501 -0.008438 -0.278545 8 H -0.001961 0.005785 0.061027 -0.001888 -0.009998 -0.003599 9 C 0.001387 -0.073321 0.007823 0.003091 0.002925 -0.018158 10 H -0.004457 -0.041196 -0.001715 0.001041 0.001081 -0.012551 11 C 0.378390 0.468232 -0.001093 0.006350 -0.000079 0.010812 12 H -0.011691 -0.003269 0.002288 0.000977 -0.000160 -0.003696 13 H 0.338838 0.004476 0.000233 0.000539 -0.000140 0.003140 14 H 0.004476 0.432085 -0.000551 0.000367 -0.000052 0.001584 15 O 0.000233 -0.000551 8.886690 -0.172870 0.017640 -0.009909 16 O 0.000539 0.000367 -0.172870 8.542311 0.174186 -0.022701 17 H -0.000140 -0.000052 0.017640 0.174186 0.559217 0.006967 18 O 0.003140 0.001584 -0.009909 -0.022701 0.006967 8.896452 19 O 0.005924 0.001753 0.008452 -0.003701 0.004608 -0.220880 20 H 0.000201 0.000897 0.007028 -0.016608 -0.003470 0.027873 19 20 1 H -0.000511 -0.000690 2 C 0.003987 -0.003223 3 H -0.000887 -0.001040 4 H 0.001917 0.001139 5 C -0.004741 -0.021513 6 H -0.035052 -0.011882 7 C -0.080056 0.050598 8 H 0.006888 0.007287 9 C 0.039626 -0.008775 10 H -0.005533 -0.002540 11 C -0.009905 0.007461 12 H -0.004883 -0.000408 13 H 0.005924 0.000201 14 H 0.001753 0.000897 15 O 0.008452 0.007028 16 O -0.003701 -0.016608 17 H 0.004608 -0.003470 18 O -0.220880 0.027873 19 O 8.517710 0.176445 20 H 0.176445 0.536004 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.006942 -0.004831 0.000691 0.000066 0.001960 0.000156 2 C -0.004831 0.028215 0.001011 -0.001151 -0.013621 0.001195 3 H 0.000691 0.001011 0.000048 -0.001538 0.000077 -0.000150 4 H 0.000066 -0.001151 -0.001538 0.002550 -0.002822 0.000981 5 C 0.001960 -0.013621 0.000077 -0.002822 0.028312 0.016224 6 H 0.000156 0.001195 -0.000150 0.000981 0.016224 -0.005196 7 C 0.003753 0.015266 0.000869 -0.002487 -0.029810 -0.011669 8 H 0.000060 0.004702 -0.001091 0.000425 -0.003376 -0.004649 9 C -0.007359 -0.018973 -0.001855 0.005139 -0.011153 0.006621 10 H -0.000410 -0.003337 0.000074 0.000070 0.003206 0.001384 11 C 0.001866 0.005107 -0.000095 -0.000444 -0.007832 -0.005026 12 H -0.000243 0.000947 0.000118 -0.000053 -0.003179 -0.001737 13 H 0.000059 0.000074 -0.000030 0.000104 0.001349 0.000577 14 H 0.000291 0.000784 -0.000008 -0.000067 -0.000922 -0.000549 15 O -0.000435 -0.000460 -0.000201 0.000886 0.000761 0.000752 16 O 0.000051 0.000265 0.000071 -0.000169 -0.003073 -0.000962 17 H -0.000011 -0.000135 -0.000029 0.000020 0.000410 0.000460 18 O 0.000334 -0.000950 0.000210 0.000001 0.016769 0.001996 19 O -0.000154 0.000067 -0.000014 0.000016 -0.006973 -0.001255 20 H 0.000003 0.000229 0.000047 -0.000075 -0.001943 -0.000353 7 8 9 10 11 12 1 H 0.003753 0.000060 -0.007359 -0.000410 0.001866 -0.000243 2 C 0.015266 0.004702 -0.018973 -0.003337 0.005107 0.000947 3 H 0.000869 -0.001091 -0.001855 0.000074 -0.000095 0.000118 4 H -0.002487 0.000425 0.005139 0.000070 -0.000444 -0.000053 5 C -0.029810 -0.003376 -0.011153 0.003206 -0.007832 -0.003179 6 H -0.011669 -0.004649 0.006621 0.001384 -0.005026 -0.001737 7 C 0.048072 0.042137 -0.109530 -0.020175 0.034925 0.009690 8 H 0.042137 0.001476 -0.010964 -0.001712 0.000382 0.000026 9 C -0.109530 -0.010964 1.390246 -0.032332 -0.100158 -0.030030 10 H -0.020175 -0.001712 -0.032332 -0.079760 -0.001433 -0.001744 11 C 0.034925 0.000382 -0.100158 -0.001433 -0.010368 0.019434 12 H 0.009690 0.000026 -0.030030 -0.001744 0.019434 0.007792 13 H -0.004283 -0.000363 0.010446 0.002279 0.012179 -0.002634 14 H 0.006953 0.000348 -0.008460 -0.004163 0.007361 0.006875 15 O -0.005738 -0.001921 0.002372 0.000484 0.000295 0.000039 16 O 0.005386 0.000956 -0.001125 -0.000257 0.000238 -0.000004 17 H -0.001069 0.000072 0.000185 0.000059 0.000076 0.000018 18 O -0.040785 -0.015487 -0.017034 0.008310 -0.002290 -0.000341 19 O 0.010932 0.002684 0.006154 -0.002141 0.002083 0.000144 20 H 0.003800 0.000684 -0.000127 -0.000510 -0.000259 -0.000137 13 14 15 16 17 18 1 H 0.000059 0.000291 -0.000435 0.000051 -0.000011 0.000334 2 C 0.000074 0.000784 -0.000460 0.000265 -0.000135 -0.000950 3 H -0.000030 -0.000008 -0.000201 0.000071 -0.000029 0.000210 4 H 0.000104 -0.000067 0.000886 -0.000169 0.000020 0.000001 5 C 0.001349 -0.000922 0.000761 -0.003073 0.000410 0.016769 6 H 0.000577 -0.000549 0.000752 -0.000962 0.000460 0.001996 7 C -0.004283 0.006953 -0.005738 0.005386 -0.001069 -0.040785 8 H -0.000363 0.000348 -0.001921 0.000956 0.000072 -0.015487 9 C 0.010446 -0.008460 0.002372 -0.001125 0.000185 -0.017034 10 H 0.002279 -0.004163 0.000484 -0.000257 0.000059 0.008310 11 C 0.012179 0.007361 0.000295 0.000238 0.000076 -0.002290 12 H -0.002634 0.006875 0.000039 -0.000004 0.000018 -0.000341 13 H 0.047567 -0.007364 0.000099 -0.000045 0.000016 0.000949 14 H -0.007364 0.013756 -0.000059 0.000036 -0.000003 -0.001337 15 O 0.000099 -0.000059 0.003042 -0.000663 0.000439 0.001611 16 O -0.000045 0.000036 -0.000663 0.000762 -0.000002 -0.000507 17 H 0.000016 -0.000003 0.000439 -0.000002 -0.000234 -0.000192 18 O 0.000949 -0.001337 0.001611 -0.000507 -0.000192 0.117447 19 O -0.001683 0.000718 -0.000546 0.000261 0.000028 -0.005792 20 H -0.000221 0.000148 -0.000639 0.000298 -0.000311 -0.000337 19 20 1 H -0.000154 0.000003 2 C 0.000067 0.000229 3 H -0.000014 0.000047 4 H 0.000016 -0.000075 5 C -0.006973 -0.001943 6 H -0.001255 -0.000353 7 C 0.010932 0.003800 8 H 0.002684 0.000684 9 C 0.006154 -0.000127 10 H -0.002141 -0.000510 11 C 0.002083 -0.000259 12 H 0.000144 -0.000137 13 H -0.001683 -0.000221 14 H 0.000718 0.000148 15 O -0.000546 -0.000639 16 O 0.000261 0.000298 17 H 0.000028 -0.000311 18 O -0.005792 -0.000337 19 O -0.001483 0.000764 20 H 0.000764 -0.000007 Mulliken charges and spin densities: 1 2 1 H 0.341146 -0.011099 2 C -1.174212 0.014404 3 H 0.239585 -0.001795 4 H 0.173594 0.001452 5 C 0.973690 -0.015636 6 H 0.363593 -0.001199 7 C 0.499987 -0.043764 8 H 0.275138 0.014389 9 C -0.691847 1.072061 10 H 0.355359 -0.132111 11 C -0.777190 -0.043959 12 H 0.288944 0.004981 13 H 0.301638 0.059074 14 H 0.190088 0.014337 15 O -0.580141 0.000118 16 O -0.373009 0.001515 17 H 0.223827 -0.000204 18 O -0.484241 0.062575 19 O -0.401165 0.003808 20 H 0.255216 0.001051 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.419887 0.002963 5 C 1.337283 -0.016835 7 C 0.775125 -0.029374 9 C -0.336487 0.939949 11 C 0.003479 0.034433 15 O -0.580141 0.000118 16 O -0.149182 0.001311 18 O -0.484241 0.062575 19 O -0.145949 0.004859 APT charges: 1 1 H 0.011014 2 C 0.018781 3 H 0.005216 4 H 0.003042 5 C 0.370203 6 H -0.024132 7 C 0.389175 8 H -0.025156 9 C -0.015124 10 H -0.004623 11 C 0.018432 12 H -0.002539 13 H 0.015079 14 H -0.002953 15 O -0.304596 16 O -0.336694 17 H 0.271690 18 O -0.361718 19 O -0.302623 20 H 0.277525 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.038054 5 C 0.346071 7 C 0.364019 9 C -0.019747 11 C 0.028019 15 O -0.304596 16 O -0.065003 18 O -0.361718 19 O -0.025098 Electronic spatial extent (au): = 1255.6958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2312 Y= 1.4652 Z= -0.0178 Tot= 1.9139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6205 YY= -56.6784 ZZ= -52.8296 XY= 4.4135 XZ= -1.3774 YZ= 0.6103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2443 YY= -1.3023 ZZ= 2.5465 XY= 4.4135 XZ= -1.3774 YZ= 0.6103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5809 YYY= -2.1443 ZZZ= 0.1848 XYY= -15.0202 XXY= -13.2435 XXZ= 6.2556 XZZ= -5.2599 YZZ= -3.6456 YYZ= -4.4106 XYZ= 0.8274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.8291 YYYY= -591.8370 ZZZZ= -184.7493 XXXY= 19.7615 XXXZ= -12.8082 YYYX= 11.5404 YYYZ= 3.8949 ZZZX= 6.0392 ZZZY= 5.9776 XXYY= -224.1012 XXZZ= -167.9805 YYZZ= -125.3718 XXYZ= -8.7336 YYXZ= 0.7225 ZZXY= -0.6267 N-N= 5.168299895122D+02 E-N=-2.200786094633D+03 KE= 4.949943850953D+02 Exact polarizability: 87.635 3.556 85.715 -0.940 3.079 74.655 Approx polarizability: 86.316 3.640 90.134 -0.649 4.976 88.156 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00091 4.05279 1.44614 1.35187 2 C(13) 0.00392 4.40171 1.57064 1.46825 3 H(1) -0.00004 -0.15982 -0.05703 -0.05331 4 H(1) 0.00067 3.00410 1.07194 1.00206 5 C(13) 0.00268 3.00876 1.07360 1.00361 6 H(1) 0.00014 0.62051 0.22141 0.20698 7 C(13) -0.01535 -17.26166 -6.15939 -5.75787 8 H(1) 0.00377 16.85521 6.01436 5.62229 9 C(13) 0.03738 42.02680 14.99621 14.01863 10 H(1) -0.01278 -57.11796 -20.38111 -19.05250 11 C(13) -0.02595 -29.17618 -10.41079 -9.73213 12 H(1) 0.00848 37.89079 13.52038 12.63901 13 H(1) 0.03055 136.55207 48.72517 45.54887 14 H(1) 0.00572 25.54558 9.11530 8.52109 15 O(17) 0.00063 -0.38087 -0.13590 -0.12704 16 O(17) 0.00031 -0.18648 -0.06654 -0.06220 17 H(1) 0.00001 0.05179 0.01848 0.01728 18 O(17) 0.05777 -35.01809 -12.49533 -11.68078 19 O(17) 0.00191 -1.15964 -0.41379 -0.38681 20 H(1) -0.00003 -0.13128 -0.04684 -0.04379 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001553 0.007133 -0.005580 2 Atom 0.009288 -0.001915 -0.007373 3 Atom 0.002125 0.001203 -0.003328 4 Atom 0.000769 0.000479 -0.001248 5 Atom 0.008576 -0.008325 -0.000252 6 Atom 0.003238 -0.004447 0.001210 7 Atom 0.018113 -0.010770 -0.007344 8 Atom 0.011092 -0.006561 -0.004530 9 Atom -0.551018 1.077673 -0.526655 10 Atom -0.025203 0.002761 0.022442 11 Atom -0.014375 0.008971 0.005404 12 Atom -0.008073 -0.007402 0.015474 13 Atom -0.007133 -0.000357 0.007490 14 Atom 0.008331 -0.007922 -0.000409 15 Atom 0.001002 -0.003216 0.002213 16 Atom 0.002196 -0.000198 -0.001998 17 Atom 0.003788 -0.001677 -0.002112 18 Atom 0.110660 0.037201 -0.147861 19 Atom -0.000006 0.021793 -0.021787 20 Atom 0.000855 -0.001108 0.000253 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007684 0.003454 -0.006986 2 Atom -0.008144 0.002229 -0.002170 3 Atom -0.005536 -0.001137 0.000953 4 Atom -0.002931 0.001677 -0.001768 5 Atom -0.003722 0.009667 -0.002083 6 Atom -0.001392 0.006888 -0.000769 7 Atom -0.003893 -0.001244 -0.002405 8 Atom 0.000131 -0.014001 0.001072 9 Atom 0.026965 0.006447 0.198610 10 Atom -0.011206 0.067073 -0.008845 11 Atom -0.000455 -0.010339 0.009268 12 Atom 0.001191 -0.000893 -0.005892 13 Atom -0.002810 -0.008150 0.008816 14 Atom 0.002221 -0.012224 -0.002722 15 Atom -0.004011 0.008625 -0.005636 16 Atom 0.000445 0.000721 -0.000535 17 Atom 0.000844 0.000815 -0.000111 18 Atom 0.233381 -0.059747 -0.034517 19 Atom 0.016145 0.020313 0.007945 20 Atom 0.003563 0.003445 0.002761 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.626 -1.651 -1.543 -0.0155 0.3980 0.9173 1 H(1) Bbb -0.0059 -3.171 -1.131 -1.058 0.8867 0.4295 -0.1713 Bcc 0.0146 7.797 2.782 2.601 -0.4622 0.8106 -0.3595 Baa -0.0082 -1.097 -0.392 -0.366 0.0783 0.4159 0.9060 2 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 0.4801 0.7808 -0.3999 Bcc 0.0140 1.877 0.670 0.626 0.8737 -0.4663 0.1385 Baa -0.0039 -2.083 -0.743 -0.695 0.6835 0.7074 0.1797 3 H(1) Bbb -0.0035 -1.878 -0.670 -0.626 -0.0239 -0.2245 0.9742 Bcc 0.0074 3.961 1.413 1.321 0.7295 -0.6702 -0.1365 Baa -0.0024 -1.283 -0.458 -0.428 0.3596 0.7253 0.5870 4 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 -0.6560 -0.2508 0.7118 Bcc 0.0046 2.442 0.871 0.814 0.6635 -0.6411 0.3856 Baa -0.0091 -1.222 -0.436 -0.408 0.1990 0.9799 0.0133 5 C(13) Bbb -0.0064 -0.864 -0.308 -0.288 -0.5222 0.0945 0.8476 Bcc 0.0155 2.086 0.744 0.696 0.8293 -0.1756 0.5305 Baa -0.0050 -2.674 -0.954 -0.892 0.5539 0.6385 -0.5344 6 H(1) Bbb -0.0043 -2.321 -0.828 -0.774 -0.3535 0.7614 0.5433 Bcc 0.0094 4.995 1.782 1.666 0.7538 -0.1120 0.6475 Baa -0.0125 -1.683 -0.600 -0.561 0.1307 0.8875 0.4420 7 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 -0.0251 -0.4427 0.8963 Bcc 0.0187 2.504 0.894 0.835 0.9911 -0.1282 -0.0356 Baa -0.0129 -6.886 -2.457 -2.297 0.4985 -0.1544 0.8530 8 H(1) Bbb -0.0064 -3.422 -1.221 -1.142 0.0924 0.9879 0.1248 Bcc 0.0193 10.308 3.678 3.439 0.8619 -0.0166 -0.5067 Baa -0.5543 -74.385 -26.543 -24.812 0.7399 0.0692 -0.6691 9 C(13) Bbb -0.5480 -73.540 -26.241 -24.530 0.6725 -0.1007 0.7332 Bcc 1.1024 147.925 52.783 49.343 0.0167 0.9925 0.1211 Baa -0.0728 -38.832 -13.856 -12.953 0.8187 0.0545 -0.5716 10 H(1) Bbb 0.0003 0.155 0.055 0.052 0.0668 0.9797 0.1891 Bcc 0.0725 38.677 13.801 12.901 0.5703 -0.1929 0.7984 Baa -0.0192 -2.576 -0.919 -0.859 0.8970 -0.1250 0.4240 11 C(13) Bbb 0.0010 0.128 0.046 0.043 0.3798 0.7089 -0.5944 Bcc 0.0182 2.448 0.874 0.817 -0.2263 0.6942 0.6833 Baa -0.0095 -5.062 -1.806 -1.689 -0.5700 0.8040 0.1694 12 H(1) Bbb -0.0075 -3.985 -1.422 -1.329 0.8203 0.5454 0.1720 Bcc 0.0170 9.047 3.228 3.018 -0.0459 -0.2370 0.9704 Baa -0.0109 -5.830 -2.080 -1.945 0.8754 -0.1504 0.4594 13 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.3442 0.8612 -0.3740 Bcc 0.0162 8.663 3.091 2.890 -0.3394 0.4855 0.8057 Baa -0.0097 -5.170 -1.845 -1.724 0.4092 0.5757 0.7079 14 H(1) Bbb -0.0077 -4.111 -1.467 -1.371 -0.4248 0.8068 -0.4107 Bcc 0.0174 9.281 3.312 3.096 0.8075 0.1326 -0.5747 Baa -0.0075 0.545 0.195 0.182 -0.5086 0.4697 0.7217 15 O(17) Bbb -0.0056 0.406 0.145 0.135 0.6019 0.7933 -0.0921 Bcc 0.0131 -0.951 -0.339 -0.317 0.6157 -0.3875 0.6861 Baa -0.0023 0.166 0.059 0.055 -0.1791 0.2790 0.9435 16 O(17) Bbb -0.0001 0.005 0.002 0.002 -0.0914 0.9501 -0.2983 Bcc 0.0024 -0.171 -0.061 -0.057 0.9796 0.1397 0.1446 Baa -0.0023 -1.236 -0.441 -0.412 -0.1745 0.3874 0.9053 17 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.0799 0.9108 -0.4051 Bcc 0.0040 2.144 0.765 0.715 0.9814 0.1430 0.1280 Baa -0.1727 12.495 4.459 4.168 0.5673 -0.5267 0.6330 18 O(17) Bbb -0.1473 10.662 3.804 3.556 -0.3297 0.5592 0.7607 Bcc 0.3200 -23.157 -8.263 -7.724 0.7546 0.6402 -0.1436 Baa -0.0340 2.459 0.878 0.820 -0.5234 0.0302 0.8516 19 O(17) Bbb -0.0016 0.114 0.041 0.038 0.6669 -0.6075 0.4314 Bcc 0.0356 -2.573 -0.918 -0.858 0.5304 0.7937 0.2978 Baa -0.0038 -2.044 -0.729 -0.682 -0.5684 0.8194 -0.0744 20 H(1) Bbb -0.0028 -1.492 -0.532 -0.498 -0.5039 -0.2752 0.8187 Bcc 0.0066 3.535 1.261 1.179 0.6504 0.5029 0.5693 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0005 0.0008 8.9414 9.2974 12.6555 Low frequencies --- 76.9047 107.8240 152.4622 Diagonal vibrational polarizability: 43.7149932 20.7940044 10.4655804 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 -- 76.8717 107.8042 152.3398 Red. masses -- 2.5716 2.5327 2.0324 Frc consts -- 0.0090 0.0173 0.0278 IR Inten -- 0.6205 0.3614 7.3582 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 0.23 -0.07 0.08 0.16 -0.05 0.07 0.19 2 6 0.00 0.01 0.09 -0.07 0.05 0.15 -0.07 0.02 0.04 3 1 -0.14 -0.03 0.07 -0.07 -0.02 0.17 -0.23 -0.01 0.01 4 1 0.07 0.03 0.04 -0.08 0.08 0.18 0.00 0.01 -0.04 5 6 0.03 0.01 0.01 -0.02 0.05 0.05 0.02 0.01 -0.01 6 1 0.08 0.05 0.01 0.01 0.12 0.03 0.07 0.05 -0.01 7 6 0.02 0.00 0.01 0.01 0.04 0.02 0.03 0.03 0.00 8 1 0.08 0.05 0.01 0.06 0.05 0.03 0.02 0.04 -0.01 9 6 0.02 -0.10 -0.07 0.00 0.05 -0.06 0.03 0.05 0.02 10 1 0.06 -0.36 -0.15 0.05 0.29 -0.04 0.01 0.17 0.06 11 6 -0.07 0.13 -0.11 -0.04 -0.20 -0.09 0.05 -0.09 0.02 12 1 0.03 0.48 0.11 -0.19 -0.53 -0.25 0.32 0.25 0.11 13 1 -0.34 0.24 -0.41 0.15 -0.32 0.21 -0.41 -0.06 -0.12 14 1 0.03 -0.13 -0.07 -0.12 0.02 -0.23 0.22 -0.55 0.07 15 8 0.03 -0.01 -0.05 -0.01 -0.03 0.00 0.01 -0.03 -0.06 16 8 0.06 0.00 -0.12 0.07 -0.01 -0.14 0.06 -0.09 0.05 17 1 -0.02 -0.01 -0.12 -0.02 -0.05 -0.17 0.00 0.00 0.12 18 8 -0.06 0.03 0.09 0.01 0.05 0.04 0.05 0.03 0.00 19 8 -0.03 -0.08 0.14 0.03 0.02 0.05 -0.14 0.07 -0.06 20 1 0.02 -0.02 0.07 0.07 0.06 0.01 -0.19 0.12 0.06 4 5 6 A A A Frequencies -- 188.3641 192.5273 200.6744 Red. masses -- 1.8007 1.5429 2.4145 Frc consts -- 0.0376 0.0337 0.0573 IR Inten -- 4.2190 2.0074 6.4191 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.06 -0.49 -0.06 0.06 -0.42 -0.05 0.03 -0.32 2 6 -0.04 0.00 -0.07 0.04 0.01 0.08 0.01 -0.02 -0.04 3 1 0.35 0.02 0.01 0.55 -0.14 0.24 0.27 -0.01 0.02 4 1 -0.34 -0.05 0.16 -0.32 0.09 0.47 -0.19 -0.05 0.12 5 6 -0.02 -0.01 0.03 0.00 0.02 -0.03 0.04 -0.03 0.02 6 1 -0.10 -0.04 0.02 0.04 0.08 -0.04 0.05 -0.04 0.02 7 6 0.02 0.01 0.00 -0.03 -0.01 -0.03 0.04 0.00 0.03 8 1 0.03 0.01 0.00 -0.06 -0.01 -0.03 0.07 0.03 0.03 9 6 0.03 0.01 0.01 -0.04 0.03 0.00 0.04 -0.03 0.01 10 1 0.01 0.05 0.03 -0.04 0.09 0.01 0.06 -0.15 -0.03 11 6 0.04 -0.03 0.02 -0.02 0.01 0.00 0.04 0.09 0.01 12 1 0.22 0.22 0.09 0.02 0.04 0.00 -0.18 -0.19 -0.06 13 1 -0.26 0.00 -0.11 -0.08 0.01 -0.01 0.41 0.06 0.13 14 1 0.15 -0.34 0.06 0.00 -0.05 0.02 -0.10 0.47 -0.02 15 8 0.00 -0.06 0.14 -0.02 0.05 -0.11 0.04 -0.07 0.01 16 8 -0.04 0.06 -0.12 0.04 -0.04 0.06 0.07 -0.06 -0.06 17 1 -0.13 -0.08 -0.21 0.11 0.05 0.12 -0.12 -0.04 -0.03 18 8 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.05 19 8 0.02 0.00 0.01 0.01 -0.06 0.02 -0.23 0.08 -0.02 20 1 0.04 0.01 -0.02 0.02 -0.05 0.00 -0.27 0.20 0.10 7 8 9 A A A Frequencies -- 211.4547 231.3326 285.5027 Red. masses -- 2.8106 3.5788 4.2730 Frc consts -- 0.0740 0.1128 0.2052 IR Inten -- 8.7854 1.0973 17.9523 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.17 0.02 -0.02 -0.01 0.27 0.05 0.06 0.04 2 6 0.14 -0.08 -0.02 -0.04 -0.03 0.11 0.02 0.10 -0.07 3 1 0.11 -0.01 -0.05 -0.16 -0.17 0.12 -0.10 0.19 -0.12 4 1 0.21 -0.07 -0.08 0.04 0.05 0.11 0.12 0.05 -0.20 5 6 0.03 -0.07 0.05 -0.02 -0.02 -0.06 0.01 0.09 0.01 6 1 0.06 -0.13 0.07 -0.07 0.06 -0.09 -0.09 0.08 -0.01 7 6 0.00 -0.05 0.09 0.04 -0.02 -0.11 -0.03 0.00 -0.06 8 1 -0.05 -0.09 0.09 0.06 0.01 -0.12 -0.09 -0.09 -0.05 9 6 -0.03 0.18 0.05 0.05 0.12 -0.07 -0.05 0.10 0.03 10 1 0.07 0.60 0.06 0.00 0.41 0.03 -0.04 0.49 0.10 11 6 -0.17 0.05 -0.03 0.23 0.07 0.02 -0.05 0.04 0.04 12 1 -0.19 0.09 0.01 0.28 -0.02 -0.11 -0.06 0.00 0.01 13 1 -0.36 0.03 -0.02 0.35 0.04 0.10 -0.06 0.02 0.08 14 1 -0.12 -0.07 -0.17 0.19 0.15 0.14 -0.05 0.04 0.00 15 8 0.01 0.02 -0.03 -0.02 0.02 0.00 0.06 -0.02 0.16 16 8 -0.02 0.05 -0.08 -0.15 0.08 -0.03 0.23 -0.01 0.02 17 1 -0.23 0.06 -0.06 -0.26 0.07 -0.03 0.50 -0.15 -0.09 18 8 0.12 -0.09 0.04 0.07 -0.02 0.02 -0.14 -0.01 -0.12 19 8 -0.05 0.00 -0.03 -0.11 -0.19 0.07 -0.10 -0.24 0.00 20 1 -0.12 0.02 0.10 -0.13 -0.16 0.11 0.08 0.02 -0.21 10 11 12 A A A Frequencies -- 327.1315 370.3031 407.0855 Red. masses -- 3.0512 2.9232 2.8669 Frc consts -- 0.1924 0.2362 0.2799 IR Inten -- 7.0354 19.4475 7.7466 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.38 0.15 -0.15 0.21 -0.01 -0.06 0.00 -0.16 2 6 0.21 -0.10 0.06 -0.09 -0.04 0.02 -0.04 0.02 -0.05 3 1 0.26 -0.12 0.08 -0.14 -0.16 0.05 -0.01 0.24 -0.11 4 1 0.42 0.14 0.07 -0.26 -0.15 0.08 -0.08 -0.15 -0.16 5 6 -0.06 -0.03 -0.03 0.15 -0.07 -0.03 -0.05 0.00 0.17 6 1 -0.12 -0.02 -0.05 0.22 -0.07 -0.01 0.04 -0.05 0.20 7 6 -0.05 0.03 -0.05 0.08 -0.04 0.04 -0.02 -0.10 0.11 8 1 -0.01 0.12 -0.06 0.06 -0.01 0.03 0.17 -0.16 0.18 9 6 -0.04 0.04 -0.08 0.08 -0.01 0.03 -0.02 -0.06 -0.12 10 1 -0.05 0.34 0.00 0.17 0.67 0.11 0.06 0.56 -0.04 11 6 0.08 0.02 -0.03 -0.03 0.02 -0.02 0.14 0.02 -0.07 12 1 0.20 0.10 -0.06 -0.14 0.02 0.05 0.27 0.09 -0.11 13 1 0.03 0.04 -0.06 -0.05 0.04 -0.07 0.21 0.06 -0.16 14 1 0.10 -0.07 0.10 -0.04 0.07 -0.13 0.12 0.01 0.15 15 8 -0.05 -0.10 0.06 0.15 -0.04 -0.05 -0.10 0.10 -0.06 16 8 -0.02 -0.10 -0.01 -0.12 0.03 0.05 0.08 0.01 0.00 17 1 0.12 -0.16 -0.05 0.14 -0.02 0.01 0.09 0.06 0.03 18 8 -0.15 0.10 0.00 -0.19 0.04 -0.04 -0.06 -0.11 0.05 19 8 0.03 0.12 0.03 0.03 0.04 0.01 0.02 0.04 0.00 20 1 0.08 0.09 -0.07 0.09 -0.04 -0.12 0.07 0.14 -0.05 13 14 15 A A A Frequencies -- 471.5640 485.7587 535.7262 Red. masses -- 1.5428 2.3530 2.2038 Frc consts -- 0.2021 0.3271 0.3727 IR Inten -- 150.8968 18.1859 22.4109 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.05 -0.03 -0.09 0.03 0.08 -0.05 -0.03 -0.01 2 6 0.03 0.02 0.00 -0.07 -0.12 0.00 -0.03 -0.11 0.01 3 1 0.07 0.09 -0.02 -0.15 -0.31 0.04 -0.06 -0.09 0.00 4 1 0.05 0.01 -0.03 -0.13 -0.09 0.08 -0.09 -0.20 -0.01 5 6 -0.01 0.01 0.05 -0.01 -0.07 -0.13 0.04 -0.08 0.07 6 1 0.04 0.01 0.06 -0.11 -0.05 -0.15 0.10 -0.15 0.10 7 6 0.05 0.03 0.05 -0.06 -0.03 -0.06 -0.03 0.01 0.06 8 1 0.06 -0.03 0.07 -0.11 0.11 -0.12 0.00 -0.07 0.09 9 6 0.06 0.03 0.03 -0.08 -0.02 -0.03 -0.03 0.23 -0.04 10 1 0.08 -0.19 -0.03 -0.12 0.06 0.01 -0.03 -0.70 -0.23 11 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.04 0.01 -0.04 12 1 -0.03 -0.02 0.00 0.05 0.02 -0.01 0.22 -0.08 -0.24 13 1 -0.03 -0.02 0.04 0.03 0.01 -0.01 -0.04 -0.11 0.23 14 1 0.02 -0.02 -0.08 -0.02 0.00 0.10 0.10 -0.15 0.01 15 8 -0.06 -0.01 -0.05 0.06 0.05 0.05 0.04 0.02 -0.01 16 8 -0.11 -0.02 -0.01 0.07 0.11 0.01 0.04 0.04 0.02 17 1 0.72 -0.23 -0.18 0.59 -0.09 -0.15 -0.07 0.06 0.04 18 8 0.03 0.01 -0.01 0.06 -0.06 0.09 -0.09 0.01 -0.04 19 8 -0.04 -0.05 0.00 -0.02 0.08 0.02 0.01 -0.01 -0.01 20 1 0.19 0.43 -0.21 0.13 0.47 -0.08 0.03 -0.05 -0.06 16 17 18 A A A Frequencies -- 582.5490 596.7336 687.0048 Red. masses -- 2.4466 1.2908 4.4280 Frc consts -- 0.4892 0.2708 1.2313 IR Inten -- 15.0308 67.2325 5.0326 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.19 0.02 0.01 0.08 -0.01 -0.02 -0.13 -0.03 2 6 -0.04 -0.14 -0.01 0.02 0.07 0.00 -0.01 -0.14 0.02 3 1 -0.02 -0.19 0.01 0.01 0.09 -0.01 0.00 -0.06 0.00 4 1 0.00 -0.06 0.03 0.01 0.04 -0.02 -0.05 -0.23 -0.02 5 6 -0.09 -0.05 -0.01 0.04 0.02 -0.01 0.05 -0.05 0.14 6 1 -0.20 -0.07 -0.02 0.07 0.11 -0.04 0.23 -0.19 0.21 7 6 0.08 0.00 -0.03 -0.03 -0.03 -0.01 -0.05 0.21 0.09 8 1 0.07 0.01 -0.04 -0.04 0.00 -0.02 0.02 0.04 0.15 9 6 0.15 -0.03 0.09 -0.06 0.02 -0.03 -0.19 -0.16 -0.10 10 1 0.14 0.06 0.12 -0.05 -0.03 -0.04 -0.18 0.31 -0.01 11 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.03 0.03 12 1 -0.21 0.00 0.16 0.07 0.00 -0.06 0.14 0.10 -0.01 13 1 -0.10 0.02 -0.04 0.02 -0.01 0.03 0.24 0.08 -0.17 14 1 0.00 0.04 -0.24 0.00 -0.02 0.07 -0.12 0.08 0.44 15 8 -0.12 0.08 -0.01 0.05 -0.04 0.00 0.06 -0.01 -0.03 16 8 0.10 0.02 0.01 -0.04 -0.03 0.02 -0.01 0.02 0.01 17 1 -0.43 0.17 0.13 -0.49 0.07 0.10 -0.04 0.02 0.01 18 8 -0.03 0.09 -0.06 0.00 -0.04 0.01 0.14 0.22 -0.12 19 8 0.00 -0.04 0.01 0.01 -0.02 0.02 -0.03 -0.11 -0.02 20 1 0.25 0.48 -0.22 0.33 0.71 -0.25 0.06 0.10 -0.09 19 20 21 A A A Frequencies -- 840.7545 899.8261 926.4657 Red. masses -- 3.2096 2.0271 2.4876 Frc consts -- 1.3367 0.9670 1.2580 IR Inten -- 15.8770 9.6992 16.9881 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.01 0.18 0.00 0.67 0.18 0.01 -0.17 0.03 2 6 -0.01 0.02 -0.05 0.10 0.04 -0.04 -0.03 -0.01 -0.02 3 1 0.02 -0.44 0.10 -0.24 -0.39 0.02 0.06 -0.08 0.03 4 1 0.06 0.44 0.23 -0.21 -0.05 0.15 0.08 0.18 0.04 5 6 -0.04 0.02 -0.13 0.13 -0.03 -0.04 -0.03 0.01 0.00 6 1 0.01 -0.30 -0.02 -0.07 -0.31 0.02 -0.06 -0.02 0.00 7 6 -0.05 0.24 0.23 0.03 -0.05 0.03 0.22 0.07 -0.03 8 1 -0.20 0.21 0.19 0.04 -0.06 0.03 0.55 0.14 0.03 9 6 0.04 -0.02 0.05 -0.02 0.00 -0.02 -0.02 -0.02 -0.13 10 1 0.16 0.04 -0.02 0.04 0.00 -0.07 0.09 0.04 -0.20 11 6 0.06 -0.01 -0.09 -0.03 0.00 0.01 -0.13 0.05 0.14 12 1 0.07 0.05 -0.05 0.08 0.00 -0.06 0.12 -0.07 -0.12 13 1 0.13 0.03 -0.17 0.04 -0.02 0.06 -0.10 -0.08 0.41 14 1 0.04 0.05 -0.04 -0.03 -0.03 0.15 -0.08 -0.15 0.40 15 8 0.00 -0.02 0.02 -0.13 0.08 0.07 -0.01 0.00 -0.01 16 8 0.02 0.01 0.01 -0.01 -0.08 -0.04 0.01 0.01 0.00 17 1 -0.13 0.02 0.02 0.01 -0.05 -0.01 -0.03 0.03 0.02 18 8 -0.05 -0.11 0.06 0.01 0.03 -0.03 -0.06 -0.05 0.07 19 8 0.01 -0.07 -0.11 -0.01 0.00 0.02 0.02 -0.02 -0.07 20 1 0.02 0.02 -0.07 0.01 0.02 0.00 0.00 -0.02 -0.02 22 23 24 A A A Frequencies -- 953.2544 1006.7324 1011.1594 Red. masses -- 2.3275 1.6655 6.3752 Frc consts -- 1.2461 0.9946 3.8405 IR Inten -- 20.3420 0.9297 13.3797 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.22 0.12 0.00 -0.02 -0.02 -0.03 -0.28 -0.09 2 6 -0.06 0.07 -0.06 0.00 0.00 0.00 -0.04 -0.14 0.02 3 1 0.12 -0.23 0.08 -0.01 0.02 0.00 0.01 0.00 -0.02 4 1 0.14 0.56 0.16 -0.01 -0.02 -0.01 -0.01 -0.25 -0.10 5 6 -0.07 -0.01 -0.06 0.00 0.01 -0.01 0.05 0.12 0.00 6 1 -0.03 -0.19 0.00 0.02 0.04 -0.02 0.06 0.27 -0.04 7 6 0.02 -0.14 0.10 -0.06 -0.05 0.03 0.03 0.25 0.00 8 1 0.01 -0.39 0.17 -0.15 0.01 0.00 -0.14 0.01 0.00 9 6 0.00 -0.01 0.00 0.00 -0.11 0.03 0.00 -0.09 0.00 10 1 0.21 0.00 -0.14 0.09 0.11 0.01 0.02 0.10 0.03 11 6 -0.04 0.02 -0.01 0.02 0.14 -0.03 0.01 0.09 -0.01 12 1 0.17 0.00 -0.17 0.13 -0.25 -0.42 0.06 -0.15 -0.24 13 1 0.06 -0.03 0.10 -0.30 -0.15 0.57 -0.19 -0.09 0.35 14 1 -0.02 -0.07 0.21 0.20 -0.29 -0.29 0.12 -0.17 -0.17 15 8 0.03 -0.05 -0.03 0.00 0.01 0.01 0.06 0.18 0.08 16 8 0.02 0.05 0.02 0.00 -0.01 0.00 -0.06 -0.17 -0.08 17 1 0.03 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.06 18 8 0.05 0.04 -0.14 0.02 0.08 0.05 0.02 -0.26 -0.24 19 8 -0.03 0.05 0.13 0.01 -0.03 -0.06 -0.05 0.11 0.24 20 1 0.01 -0.02 0.02 -0.02 0.02 0.01 0.05 -0.07 0.00 25 26 27 A A A Frequencies -- 1019.2366 1043.9494 1117.2893 Red. masses -- 3.4325 1.6695 2.8199 Frc consts -- 2.1010 1.0720 2.0740 IR Inten -- 0.9033 2.8124 8.5247 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.41 -0.07 0.03 -0.04 0.13 0.01 -0.28 0.07 2 6 -0.09 -0.05 0.00 -0.03 0.05 -0.05 -0.05 -0.14 -0.09 3 1 0.12 0.06 0.01 0.05 -0.21 0.05 0.04 -0.46 0.03 4 1 0.11 0.09 -0.06 0.03 0.33 0.13 0.03 0.10 0.04 5 6 -0.01 0.06 -0.05 -0.05 -0.05 0.07 0.17 0.27 -0.01 6 1 -0.05 0.27 -0.12 -0.01 -0.30 0.15 0.34 0.37 -0.01 7 6 0.00 -0.13 0.06 -0.01 -0.01 -0.03 0.00 -0.07 0.03 8 1 -0.14 -0.05 0.01 0.29 -0.08 0.07 0.22 -0.22 0.13 9 6 0.03 0.05 0.04 -0.06 0.00 -0.05 -0.07 0.02 -0.02 10 1 0.26 -0.04 -0.13 -0.36 -0.03 0.15 -0.20 -0.03 0.06 11 6 -0.06 -0.06 -0.04 0.08 0.00 0.04 0.05 -0.01 0.02 12 1 0.19 0.15 -0.05 -0.29 -0.07 0.24 -0.14 -0.03 0.13 13 1 0.28 0.06 -0.23 -0.22 0.01 -0.01 -0.10 0.03 -0.08 14 1 -0.14 0.08 0.41 0.10 0.04 -0.42 0.03 0.07 -0.22 15 8 0.11 0.20 0.08 0.09 0.08 0.01 -0.10 -0.06 0.02 16 8 -0.06 -0.18 -0.08 -0.03 -0.07 -0.03 0.00 0.03 0.02 17 1 0.07 0.01 0.05 0.03 0.02 0.03 -0.02 -0.05 -0.04 18 8 0.00 0.10 0.08 0.00 0.02 0.02 0.00 0.01 0.03 19 8 0.02 -0.04 -0.08 0.00 0.00 -0.01 0.01 -0.01 -0.01 20 1 -0.04 0.02 0.04 0.01 0.03 -0.01 -0.03 0.01 0.06 28 29 30 A A A Frequencies -- 1165.8031 1181.9306 1206.7915 Red. masses -- 2.2266 2.5886 1.9916 Frc consts -- 1.7830 2.1306 1.7089 IR Inten -- 21.7300 16.3820 0.4679 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.24 0.08 -0.05 -0.32 -0.18 -0.02 0.17 -0.11 2 6 -0.07 0.04 -0.03 -0.10 0.06 0.10 0.05 -0.02 0.04 3 1 0.17 -0.04 0.06 0.26 0.53 0.03 -0.13 0.14 -0.05 4 1 0.12 0.31 0.03 0.26 0.10 -0.19 -0.05 -0.23 -0.05 5 6 0.11 -0.06 0.09 0.16 -0.14 -0.16 -0.09 0.01 -0.11 6 1 0.12 -0.24 0.14 0.18 -0.16 -0.15 -0.22 0.21 -0.20 7 6 0.07 0.02 -0.13 0.03 -0.01 0.10 0.14 -0.02 0.10 8 1 -0.05 0.11 -0.19 -0.04 0.15 0.02 0.49 -0.15 0.24 9 6 -0.04 -0.01 0.16 -0.06 0.01 -0.07 -0.12 0.00 0.09 10 1 -0.36 -0.02 0.39 -0.09 -0.02 -0.07 -0.44 -0.05 0.31 11 6 -0.04 0.01 -0.14 0.05 0.00 0.05 0.03 0.01 -0.09 12 1 0.28 0.07 -0.33 -0.17 -0.05 0.17 0.08 0.01 -0.13 13 1 0.19 -0.02 -0.02 -0.15 0.02 -0.03 0.03 0.00 -0.06 14 1 -0.03 -0.04 0.14 0.04 0.06 -0.21 0.03 0.01 -0.08 15 8 -0.05 0.01 0.00 -0.11 0.03 0.05 0.02 0.00 0.00 16 8 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.06 0.00 0.04 0.03 18 8 -0.01 -0.02 0.02 0.00 0.01 -0.03 0.00 0.02 -0.02 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 1307.7201 1339.4508 1363.0997 Red. masses -- 1.4264 1.2314 1.2971 Frc consts -- 1.4372 1.3016 1.4200 IR Inten -- 1.2270 8.7404 0.6337 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 -0.13 0.01 0.04 0.06 0.01 0.17 0.10 2 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.01 0.00 -0.05 3 1 -0.03 0.09 0.01 0.00 -0.04 -0.01 0.01 0.00 -0.04 4 1 0.03 -0.13 -0.08 -0.02 0.10 0.06 0.00 0.17 0.10 5 6 -0.03 0.03 -0.08 -0.01 -0.04 0.01 -0.05 -0.12 0.00 6 1 0.50 -0.40 0.13 0.21 0.30 -0.05 0.58 0.60 -0.09 7 6 -0.11 0.03 -0.07 -0.09 -0.05 0.03 0.03 0.04 0.00 8 1 0.51 -0.38 0.21 0.52 0.73 -0.04 -0.20 -0.34 0.05 9 6 0.07 0.00 0.02 0.03 0.01 0.02 0.03 -0.01 -0.03 10 1 0.03 0.01 0.06 0.04 0.00 0.02 -0.13 0.00 0.08 11 6 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 12 1 0.10 0.05 -0.06 0.06 0.02 -0.05 -0.01 0.04 0.03 13 1 0.09 0.00 0.03 0.06 0.01 -0.01 -0.01 -0.03 0.08 14 1 -0.03 -0.02 0.04 0.00 -0.02 -0.02 -0.02 0.02 0.04 15 8 0.00 0.01 0.03 0.00 0.01 0.01 -0.02 0.02 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.02 -0.04 -0.02 0.00 -0.03 -0.02 -0.02 -0.05 -0.03 18 8 0.00 0.00 0.02 0.02 -0.01 -0.05 -0.01 0.01 0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 0.03 -0.03 0.01 -0.05 -0.05 -0.01 -0.03 0.01 34 35 36 A A A Frequencies -- 1393.9356 1406.5191 1420.6587 Red. masses -- 1.4193 1.3684 1.1799 Frc consts -- 1.6248 1.5950 1.4030 IR Inten -- 3.3453 2.6781 61.4039 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.04 -0.05 0.14 -0.08 0.10 -0.37 -0.09 2 6 0.02 0.01 0.00 0.02 -0.05 0.02 0.03 0.09 0.01 3 1 -0.09 -0.03 -0.01 -0.09 0.15 -0.07 -0.17 -0.31 0.08 4 1 -0.04 -0.01 0.03 0.03 0.06 0.08 -0.20 -0.29 -0.09 5 6 -0.05 -0.01 0.00 -0.08 0.08 -0.03 -0.03 0.00 -0.01 6 1 0.35 -0.04 0.08 0.51 -0.34 0.20 0.13 -0.03 0.03 7 6 0.07 0.00 -0.04 0.08 -0.07 0.03 0.03 -0.02 0.01 8 1 -0.04 0.04 -0.09 -0.29 0.36 -0.20 -0.10 0.10 -0.06 9 6 -0.13 0.00 0.08 -0.01 0.00 -0.02 -0.01 0.00 -0.01 10 1 0.44 0.01 -0.32 -0.15 -0.02 0.07 -0.04 -0.01 0.02 11 6 0.02 -0.01 0.07 0.02 -0.01 -0.04 0.01 0.00 -0.02 12 1 0.17 -0.21 -0.24 -0.09 0.11 0.15 -0.05 0.03 0.05 13 1 0.03 0.19 -0.42 -0.12 -0.11 0.21 -0.09 -0.04 0.07 14 1 0.06 0.01 -0.40 -0.04 0.10 0.15 -0.03 0.07 0.09 15 8 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 17 1 0.01 0.03 0.02 0.07 0.19 0.11 -0.22 -0.55 -0.33 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.04 -0.11 -0.14 37 38 39 A A A Frequencies -- 1423.4320 1425.0134 1454.2316 Red. masses -- 1.3513 1.2534 1.1069 Frc consts -- 1.6131 1.4996 1.3792 IR Inten -- 5.1192 16.0015 47.2054 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.27 0.06 -0.10 0.31 -0.01 0.00 -0.01 0.02 2 6 -0.02 -0.06 -0.01 -0.01 -0.09 0.00 -0.01 0.00 0.00 3 1 0.11 0.21 -0.06 0.03 0.26 -0.09 0.04 -0.01 0.01 4 1 0.14 0.20 0.06 0.16 0.24 0.10 0.00 -0.01 -0.02 5 6 0.01 0.00 0.01 -0.01 0.05 0.00 0.01 0.00 0.00 6 1 -0.08 0.01 -0.01 -0.06 -0.10 0.03 -0.04 0.03 -0.02 7 6 -0.01 0.02 -0.05 0.01 -0.02 0.02 0.00 0.00 0.00 8 1 0.19 -0.08 0.03 -0.11 0.04 -0.03 -0.02 -0.04 0.01 9 6 -0.08 -0.01 0.07 0.04 0.01 -0.04 0.00 0.00 0.00 10 1 0.39 0.03 -0.24 -0.21 -0.02 0.13 -0.02 0.00 0.01 11 6 0.07 -0.02 -0.07 -0.05 0.02 0.05 -0.01 0.00 0.01 12 1 -0.10 0.16 0.21 0.09 -0.12 -0.16 0.02 0.01 -0.01 13 1 -0.26 -0.16 0.25 0.22 0.12 -0.20 0.04 0.01 -0.01 14 1 -0.06 0.25 0.15 0.06 -0.20 -0.16 0.01 -0.02 -0.04 15 8 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 8 0.00 0.00 0.02 0.01 0.00 0.03 0.00 0.00 -0.01 17 1 -0.13 -0.32 -0.19 -0.20 -0.50 -0.30 0.02 0.20 0.12 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.04 19 8 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.05 0.03 0.01 20 1 0.04 -0.07 -0.11 0.03 -0.07 -0.09 0.30 -0.44 -0.80 40 41 42 A A A Frequencies -- 1486.6854 1490.1513 1493.5595 Red. masses -- 1.0542 1.0586 1.0744 Frc consts -- 1.3728 1.3850 1.4120 IR Inten -- 4.7357 8.0155 4.2619 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 0.37 0.11 -0.08 0.50 0.06 -0.08 0.23 2 6 -0.01 0.01 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.02 3 1 0.25 0.13 0.01 0.28 0.26 -0.03 0.04 0.20 -0.06 4 1 -0.21 -0.18 0.03 -0.32 -0.17 0.13 -0.20 -0.02 0.16 5 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.05 0.01 0.08 -0.07 0.01 -0.06 -0.04 -0.01 7 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 -0.04 0.01 -0.01 0.04 0.00 0.01 -0.01 -0.01 0.01 9 6 -0.02 -0.01 -0.01 -0.01 0.01 0.02 0.05 -0.01 -0.02 10 1 0.03 0.02 -0.04 0.03 -0.01 -0.01 -0.12 -0.02 0.10 11 6 -0.04 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.03 0.04 12 1 0.25 0.43 0.19 -0.35 -0.29 -0.01 0.37 -0.06 -0.28 13 1 0.34 -0.10 0.28 -0.01 0.08 -0.16 -0.48 0.02 -0.12 14 1 0.01 0.01 -0.44 0.10 -0.27 0.31 -0.21 0.53 -0.01 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 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 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 -0.01 0.02 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1508.3893 3009.5272 3059.2934 Red. masses -- 1.0561 1.0481 1.0833 Frc consts -- 1.4157 5.5929 5.9738 IR Inten -- 2.1655 10.1394 2.1291 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.33 0.15 0.01 0.00 0.00 -0.03 -0.01 0.01 2 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.53 -0.30 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.28 -0.25 -0.48 0.00 0.00 0.00 0.02 -0.02 0.03 5 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 6 1 0.07 0.00 0.02 0.00 -0.01 -0.02 0.07 -0.12 -0.40 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.07 8 1 -0.03 0.06 -0.02 0.00 0.00 0.01 -0.22 0.25 0.83 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.02 0.01 -0.04 11 6 0.00 0.00 0.01 0.01 -0.04 -0.04 0.00 0.01 0.00 12 1 0.05 -0.07 -0.09 0.16 -0.20 0.20 0.04 -0.04 0.05 13 1 -0.12 0.02 -0.07 -0.04 0.83 0.34 0.00 -0.05 -0.02 14 1 -0.04 0.09 0.03 -0.28 -0.12 -0.03 -0.02 -0.01 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.4476 3073.7187 3079.8215 Red. masses -- 1.0374 1.0842 1.0834 Frc consts -- 5.7363 6.0353 6.0549 IR Inten -- 10.3559 17.6138 20.2173 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 0.10 -0.09 0.11 0.02 -0.02 0.05 0.01 -0.01 2 6 0.00 -0.05 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 3 1 -0.15 0.19 0.65 0.00 0.01 0.01 0.00 0.00 -0.02 4 1 -0.28 0.25 -0.33 -0.07 0.06 -0.08 -0.03 0.03 -0.03 5 6 0.00 0.00 0.01 0.01 -0.02 -0.06 0.01 -0.01 -0.03 6 1 0.02 -0.04 -0.12 -0.13 0.21 0.74 -0.07 0.11 0.39 7 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.01 8 1 0.01 -0.01 -0.02 -0.10 0.12 0.39 -0.02 0.03 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.07 -0.02 12 1 0.01 -0.01 0.01 -0.18 0.19 -0.23 0.35 -0.38 0.46 13 1 0.00 -0.01 -0.01 -0.01 0.16 0.07 0.02 -0.33 -0.15 14 1 0.00 0.00 0.00 0.16 0.05 0.02 -0.41 -0.14 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.3259 3140.6793 3155.2201 Red. masses -- 1.1010 1.1010 1.1031 Frc consts -- 6.3201 6.3985 6.4703 IR Inten -- 19.8670 16.4059 12.9297 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 -0.01 -0.54 -0.12 0.08 0.62 0.14 -0.12 2 6 0.00 0.00 0.00 0.04 0.01 -0.08 -0.08 0.02 -0.04 3 1 0.01 -0.01 -0.03 -0.15 0.21 0.66 -0.03 0.02 0.06 4 1 0.00 0.00 0.00 0.24 -0.21 0.25 0.42 -0.39 0.49 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 0.04 -0.02 0.04 0.12 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.08 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.31 0.35 0.01 -0.02 0.02 0.00 0.01 -0.01 13 1 -0.03 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.77 0.29 0.07 0.02 0.01 0.00 -0.01 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 -- 3190.4737 3725.7231 3795.2309 Red. masses -- 1.0881 1.0674 1.0674 Frc consts -- 6.5259 8.7301 9.0587 IR Inten -- 16.9583 71.7601 48.0889 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 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 0.00 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 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.56 -0.17 0.80 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 17 1 0.00 0.00 0.00 0.00 -0.05 0.07 -0.02 0.56 -0.82 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 0.05 -0.01 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.85 0.20 -0.48 -0.08 0.02 -0.04 ------------------- - 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 -- 911.295411248.552631811.59780 X 0.99915 0.03755 -0.01728 Y -0.03752 0.99929 0.00239 Z 0.01735 -0.00174 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09504 0.06937 0.04781 Rotational constants (GHZ): 1.98041 1.44547 0.99622 Zero-point vibrational energy 433115.3 (Joules/Mol) 103.51705 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.60 155.11 219.18 271.01 277.00 (Kelvin) 288.73 304.24 332.84 410.77 470.67 532.78 585.70 678.47 698.90 770.79 838.16 858.57 988.45 1209.66 1294.65 1332.98 1371.52 1448.46 1454.83 1466.45 1502.01 1607.53 1677.33 1700.53 1736.30 1881.52 1927.17 1961.19 2005.56 2023.66 2044.01 2048.00 2050.27 2092.31 2139.01 2143.99 2148.90 2170.23 4330.03 4401.64 4407.61 4422.39 4431.17 4490.89 4518.73 4539.65 4590.37 5360.48 5460.48 Zero-point correction= 0.164965 (Hartree/Particle) Thermal correction to Energy= 0.175819 Thermal correction to Enthalpy= 0.176763 Thermal correction to Gibbs Free Energy= 0.128843 Sum of electronic and zero-point Energies= -497.672564 Sum of electronic and thermal Energies= -497.661710 Sum of electronic and thermal Enthalpies= -497.660766 Sum of electronic and thermal Free Energies= -497.708686 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.328 39.579 100.857 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.112 Vibrational 108.551 33.617 29.753 Vibration 1 0.599 1.965 3.969 Vibration 2 0.606 1.943 3.308 Vibration 3 0.619 1.900 2.643 Vibration 4 0.633 1.856 2.244 Vibration 5 0.635 1.850 2.203 Vibration 6 0.638 1.839 2.127 Vibration 7 0.643 1.823 2.031 Vibration 8 0.653 1.793 1.869 Vibration 9 0.683 1.701 1.500 Vibration 10 0.711 1.621 1.274 Vibration 11 0.742 1.533 1.079 Vibration 12 0.772 1.455 0.937 Vibration 13 0.829 1.313 0.733 Vibration 14 0.842 1.282 0.695 Vibration 15 0.891 1.171 0.575 Vibration 16 0.939 1.069 0.481 Vibration 17 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.545009D-59 -59.263597 -136.459474 Total V=0 0.411942D+17 16.614836 38.257074 Vib (Bot) 0.859390D-73 -73.065810 -168.240245 Vib (Bot) 1 0.268033D+01 0.428188 0.985939 Vib (Bot) 2 0.190073D+01 0.278920 0.642237 Vib (Bot) 3 0.133013D+01 0.123893 0.285273 Vib (Bot) 4 0.106315D+01 0.026594 0.061235 Vib (Bot) 5 0.103858D+01 0.016441 0.037856 Vib (Bot) 6 0.993370D+00 -0.002889 -0.006652 Vib (Bot) 7 0.938736D+00 -0.027456 -0.063221 Vib (Bot) 8 0.850910D+00 -0.070116 -0.161449 Vib (Bot) 9 0.671445D+00 -0.172989 -0.398323 Vib (Bot) 10 0.572170D+00 -0.242475 -0.558319 Vib (Bot) 11 0.491547D+00 -0.308435 -0.710198 Vib (Bot) 12 0.435553D+00 -0.360959 -0.831139 Vib (Bot) 13 0.357220D+00 -0.447065 -1.029405 Vib (Bot) 14 0.342595D+00 -0.465219 -1.071206 Vib (Bot) 15 0.296933D+00 -0.527342 -1.214250 Vib (Bot) 16 0.260910D+00 -0.583509 -1.343579 Vib (Bot) 17 0.251069D+00 -0.600207 -1.382028 Vib (V=0) 0.649565D+03 2.812623 6.476303 Vib (V=0) 1 0.322656D+01 0.508740 1.171418 Vib (V=0) 2 0.246539D+01 0.391886 0.902351 Vib (V=0) 3 0.192100D+01 0.283527 0.652845 Vib (V=0) 4 0.167486D+01 0.223977 0.515727 Vib (V=0) 5 0.165267D+01 0.218187 0.502393 Vib (V=0) 6 0.161211D+01 0.207394 0.477542 Vib (V=0) 7 0.156359D+01 0.194123 0.446985 Vib (V=0) 8 0.148694D+01 0.172293 0.396720 Vib (V=0) 9 0.133716D+01 0.126184 0.290549 Vib (V=0) 10 0.125985D+01 0.100320 0.230996 Vib (V=0) 11 0.120116D+01 0.079599 0.183284 Vib (V=0) 12 0.116310D+01 0.065618 0.151092 Vib (V=0) 13 0.111450D+01 0.047079 0.108403 Vib (V=0) 14 0.110611D+01 0.043799 0.100851 Vib (V=0) 15 0.108152D+01 0.034036 0.078370 Vib (V=0) 16 0.106398D+01 0.026934 0.062017 Vib (V=0) 17 0.105950D+01 0.025099 0.057793 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.513938D+06 5.710910 13.149857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002643 -0.000003900 0.000004986 2 6 -0.000001362 0.000001922 0.000002940 3 1 0.000004616 -0.000000998 0.000011510 4 1 -0.000002915 0.000001621 0.000009913 5 6 0.000007440 0.000006104 -0.000001125 6 1 -0.000000534 0.000003948 0.000004762 7 6 0.000011154 0.000031142 -0.000009653 8 1 0.000007922 -0.000008062 -0.000001151 9 6 -0.000004700 -0.000005981 0.000009674 10 1 0.000007334 -0.000002815 -0.000008731 11 6 0.000001856 0.000000178 -0.000013733 12 1 -0.000004289 0.000001144 -0.000004095 13 1 -0.000005000 -0.000000166 -0.000007150 14 1 -0.000001440 0.000004345 -0.000006601 15 8 -0.000009539 -0.000005995 0.000020615 16 8 -0.000001233 0.000008100 -0.000007130 17 1 0.000001003 0.000000981 0.000008976 18 8 -0.000012648 -0.000033116 -0.000025635 19 8 0.000000716 -0.000003121 0.000003941 20 1 -0.000001026 0.000004670 0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033116 RMS 0.000009316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034171 RMS 0.000005708 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 --- 0.00136 0.00158 0.00237 0.00694 0.01182 Eigenvalues --- 0.01277 0.02114 0.02700 0.03964 0.04441 Eigenvalues --- 0.04469 0.04798 0.04936 0.05532 0.05674 Eigenvalues --- 0.05930 0.06756 0.07471 0.08199 0.11067 Eigenvalues --- 0.12018 0.12466 0.13565 0.13909 0.14855 Eigenvalues --- 0.15172 0.17430 0.18866 0.18975 0.19226 Eigenvalues --- 0.20193 0.21714 0.23039 0.26075 0.29194 Eigenvalues --- 0.29557 0.31241 0.31518 0.32874 0.33274 Eigenvalues --- 0.33883 0.34178 0.34306 0.34603 0.34786 Eigenvalues --- 0.35068 0.35667 0.36156 0.36995 0.37968 Eigenvalues --- 0.46116 0.49968 0.51769 0.57312 Angle between quadratic step and forces= 78.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080176 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R2 2.06026 0.00000 0.00000 0.00001 0.00001 2.06027 R3 2.05572 0.00000 0.00000 0.00000 0.00000 2.05573 R4 2.86716 0.00000 0.00000 -0.00002 -0.00002 2.86714 R5 2.06355 0.00000 0.00000 -0.00001 -0.00001 2.06353 R6 2.89728 0.00000 0.00000 -0.00002 -0.00002 2.89726 R7 2.69175 0.00001 0.00000 0.00003 0.00003 2.69178 R8 2.06687 0.00000 0.00000 -0.00002 -0.00002 2.06684 R9 2.81101 0.00000 0.00000 -0.00005 -0.00005 2.81096 R10 2.73308 0.00003 0.00000 0.00015 0.00015 2.73323 R11 2.04471 0.00000 0.00000 0.00000 0.00000 2.04470 R12 2.80450 0.00000 0.00000 0.00002 0.00002 2.80451 R13 2.06244 0.00000 0.00000 -0.00002 -0.00002 2.06242 R14 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 R15 2.05911 0.00000 0.00000 0.00002 0.00002 2.05913 R16 2.69343 0.00000 0.00000 0.00000 0.00000 2.69343 R17 1.82407 0.00000 0.00000 0.00001 0.00001 1.82408 R18 2.68969 -0.00002 0.00000 -0.00006 -0.00006 2.68963 R19 1.83052 -0.00001 0.00000 -0.00002 -0.00002 1.83050 A1 1.88929 0.00000 0.00000 0.00001 0.00001 1.88930 A2 1.90212 0.00000 0.00000 0.00003 0.00003 1.90215 A3 1.92443 -0.00001 0.00000 -0.00009 -0.00009 1.92434 A4 1.89615 0.00000 0.00000 0.00002 0.00002 1.89617 A5 1.92823 0.00000 0.00000 0.00006 0.00006 1.92829 A6 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92290 A7 1.92168 0.00000 0.00000 -0.00004 -0.00004 1.92164 A8 1.94508 0.00000 0.00000 0.00003 0.00003 1.94510 A9 1.82903 0.00000 0.00000 0.00011 0.00011 1.82915 A10 1.93222 0.00000 0.00000 0.00001 0.00001 1.93223 A11 1.88658 0.00000 0.00000 -0.00001 -0.00001 1.88657 A12 1.94593 0.00000 0.00000 -0.00009 -0.00009 1.94584 A13 1.87511 0.00000 0.00000 0.00000 0.00000 1.87510 A14 2.00844 0.00000 0.00000 0.00005 0.00005 2.00849 A15 1.94636 0.00000 0.00000 -0.00007 -0.00007 1.94629 A16 1.91444 0.00000 0.00000 -0.00002 -0.00002 1.91442 A17 1.75027 0.00000 0.00000 -0.00004 -0.00004 1.75023 A18 1.94967 0.00000 0.00000 0.00006 0.00006 1.94973 A19 2.02305 0.00001 0.00000 0.00013 0.00013 2.02318 A20 2.16764 0.00000 0.00000 -0.00002 -0.00002 2.16762 A21 2.06101 0.00000 0.00000 -0.00005 -0.00005 2.06096 A22 1.96867 0.00000 0.00000 0.00001 0.00001 1.96868 A23 1.92958 0.00000 0.00000 -0.00004 -0.00004 1.92953 A24 1.93952 0.00000 0.00000 -0.00001 -0.00001 1.93951 A25 1.85693 0.00000 0.00000 0.00000 0.00000 1.85692 A26 1.88741 0.00000 0.00000 0.00003 0.00003 1.88744 A27 1.87754 0.00000 0.00000 0.00001 0.00001 1.87755 A28 1.91861 0.00000 0.00000 -0.00007 -0.00007 1.91854 A29 1.76404 -0.00001 0.00000 -0.00003 -0.00003 1.76401 A30 1.90889 0.00002 0.00000 0.00004 0.00004 1.90893 A31 1.76713 -0.00002 0.00000 -0.00004 -0.00004 1.76709 D1 -1.10563 0.00000 0.00000 0.00040 0.00040 -1.10523 D2 1.04554 0.00000 0.00000 0.00040 0.00040 1.04594 D3 -3.13062 0.00000 0.00000 0.00037 0.00037 -3.13025 D4 3.08986 0.00000 0.00000 0.00042 0.00042 3.09028 D5 -1.04216 0.00000 0.00000 0.00042 0.00042 -1.04174 D6 1.06487 0.00000 0.00000 0.00039 0.00039 1.06526 D7 0.99461 0.00000 0.00000 0.00037 0.00037 0.99497 D8 -3.13741 0.00000 0.00000 0.00037 0.00037 -3.13704 D9 -1.03038 0.00000 0.00000 0.00034 0.00034 -1.03004 D10 1.05007 0.00000 0.00000 0.00037 0.00037 1.05044 D11 -1.08742 0.00000 0.00000 0.00036 0.00036 -1.08706 D12 2.95183 0.00000 0.00000 0.00029 0.00029 2.95212 D13 -3.08797 0.00000 0.00000 0.00034 0.00034 -3.08762 D14 1.05773 0.00000 0.00000 0.00033 0.00033 1.05806 D15 -1.18620 0.00000 0.00000 0.00027 0.00027 -1.18594 D16 -0.98700 0.00000 0.00000 0.00027 0.00027 -0.98673 D17 -3.12448 0.00000 0.00000 0.00026 0.00026 -3.12422 D18 0.91477 0.00000 0.00000 0.00019 0.00019 0.91496 D19 2.82609 0.00000 0.00000 -0.00039 -0.00039 2.82571 D20 0.77695 0.00000 0.00000 -0.00039 -0.00039 0.77656 D21 -1.35063 -0.00001 0.00000 -0.00033 -0.00033 -1.35096 D22 2.69150 -0.00001 0.00000 -0.00105 -0.00105 2.69046 D23 -0.72300 -0.00001 0.00000 -0.00082 -0.00082 -0.72382 D24 0.57527 0.00000 0.00000 -0.00107 -0.00107 0.57420 D25 -2.83924 0.00000 0.00000 -0.00084 -0.00084 -2.84008 D26 -1.34940 0.00000 0.00000 -0.00104 -0.00104 -1.35044 D27 1.51928 0.00000 0.00000 -0.00081 -0.00081 1.51847 D28 1.13929 0.00001 0.00000 0.00015 0.00015 1.13944 D29 3.12037 0.00000 0.00000 0.00010 0.00010 3.12048 D30 -1.13554 0.00000 0.00000 0.00009 0.00009 -1.13546 D31 0.73689 0.00000 0.00000 -0.00143 -0.00143 0.73547 D32 -1.33980 0.00000 0.00000 -0.00140 -0.00140 -1.34120 D33 2.85978 0.00000 0.00000 -0.00139 -0.00139 2.85840 D34 -2.68309 0.00000 0.00000 -0.00117 -0.00117 -2.68426 D35 1.52341 0.00000 0.00000 -0.00115 -0.00115 1.52226 D36 -0.56020 0.00000 0.00000 -0.00113 -0.00113 -0.56133 D37 1.70554 0.00000 0.00000 0.00009 0.00009 1.70563 D38 -1.53949 0.00000 0.00000 -0.00013 -0.00013 -1.53962 Item Value Threshold Converged? 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