Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204126/Gau-5115.inp" -scrdir="/scratch/8204126/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5133. 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-p673.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 -0.09308 -2.78423 0.10792 6 0.81511 -2.17864 0.20482 1 1.0188 -2.02359 1.26897 1 1.65266 -2.7347 -0.22827 6 0.66248 -0.83939 -0.51702 1 0.49494 -0.99933 -1.59116 6 -0.51693 -0.00872 0.02983 1 -0.40419 0.15103 1.11003 6 -1.84088 -0.623 -0.27616 1 -1.93531 -1.20262 -1.19281 6 -3.0798 -0.24947 0.46484 1 -3.57677 0.62292 0.0066 1 -2.86608 0.01618 1.5078 1 -3.81196 -1.06642 0.4587 8 1.8902 -0.10796 -0.54798 8 2.26279 0.25806 0.81137 1 1.91685 1.17453 0.82144 8 -0.58301 1.31179 -0.59315 8 0.37971 2.21327 0.05625 1 -0.23319 2.84029 0.48114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.529 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5427 estimate D2E/DX2 ! ! R7 R(5,15) 1.4294 estimate D2E/DX2 ! ! R8 R(7,8) 1.0978 estimate D2E/DX2 ! ! R9 R(7,9) 1.4912 estimate D2E/DX2 ! ! R10 R(7,18) 1.4616 estimate D2E/DX2 ! ! R11 R(9,10) 1.0886 estimate D2E/DX2 ! ! R12 R(9,11) 1.4912 estimate D2E/DX2 ! ! R13 R(11,12) 1.1036 estimate D2E/DX2 ! ! R14 R(11,13) 1.0973 estimate D2E/DX2 ! ! R15 R(11,14) 1.097 estimate D2E/DX2 ! ! R16 R(15,16) 1.4562 estimate D2E/DX2 ! ! R17 R(16,17) 0.9796 estimate D2E/DX2 ! ! R18 R(18,19) 1.4701 estimate D2E/DX2 ! ! R19 R(19,20) 0.9743 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5706 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5657 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0724 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3147 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7014 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5445 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.4396 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3698 estimate D2E/DX2 ! ! A9 A(2,5,15) 111.8803 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.9573 estimate D2E/DX2 ! ! A11 A(6,5,15) 100.618 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.8782 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.4043 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.5935 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.7121 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.673 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.0127 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.1566 estimate D2E/DX2 ! ! A19 A(7,9,10) 117.9762 estimate D2E/DX2 ! ! A20 A(7,9,11) 122.1736 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6677 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4579 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.7868 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.4187 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.9168 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.6064 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.3968 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.1561 estimate D2E/DX2 ! ! A29 A(15,16,17) 98.8808 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.6411 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.0971 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.3833 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.2257 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -172.5803 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.9221 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.4689 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 66.7251 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.5411 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.1501 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -52.6559 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 56.37 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -67.8776 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 175.3254 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 178.3997 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 54.1521 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -62.6449 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -71.2968 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 164.4556 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 47.6586 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.151 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 177.5797 estimate D2E/DX2 ! ! D21 D(7,5,15,16) 62.7724 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -30.9788 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 161.6219 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -155.078 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 37.5226 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 90.2332 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -77.1661 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -80.9108 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 40.0382 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 157.2918 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 87.4224 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -32.169 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -153.6274 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -79.8934 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 160.5152 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 39.0568 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -97.6676 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -113.1854 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 -0.093083 -2.784227 0.107922 2 6 0 0.815112 -2.178638 0.204815 3 1 0 1.018799 -2.023592 1.268967 4 1 0 1.652655 -2.734704 -0.228268 5 6 0 0.662475 -0.839393 -0.517023 6 1 0 0.494935 -0.999326 -1.591160 7 6 0 -0.516933 -0.008720 0.029827 8 1 0 -0.404194 0.151032 1.110025 9 6 0 -1.840877 -0.623003 -0.276161 10 1 0 -1.935305 -1.202620 -1.192812 11 6 0 -3.079799 -0.249470 0.464836 12 1 0 -3.576769 0.622919 0.006601 13 1 0 -2.866082 0.016184 1.507797 14 1 0 -3.811955 -1.066415 0.458699 15 8 0 1.890201 -0.107961 -0.547984 16 8 0 2.262785 0.258056 0.811373 17 1 0 1.916853 1.174527 0.821437 18 8 0 -0.583009 1.311794 -0.593154 19 8 0 0.379707 2.213271 0.056253 20 1 0 -0.233191 2.840287 0.481139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095876 0.000000 3 H 1.778447 1.094508 0.000000 4 H 1.778504 1.094645 1.774589 0.000000 5 C 2.178027 1.529028 2.172338 2.157786 0.000000 6 H 2.533479 2.172284 3.082836 2.491852 1.098826 7 C 2.808770 2.552158 2.820222 3.493525 1.542746 8 H 3.117170 2.780913 2.603682 3.788024 2.183119 9 C 2.805921 3.115384 3.539324 4.082443 2.524205 10 H 2.754482 3.235856 3.932058 4.018841 2.708706 11 C 3.933555 4.354266 4.537912 5.390074 3.913652 12 H 4.873908 5.213121 5.451315 6.218977 4.514834 13 H 4.182281 4.479531 4.394317 5.567790 4.157237 14 H 4.111439 4.765632 4.990882 5.754744 4.585204 15 O 3.395000 2.451576 2.780341 2.656770 1.429427 16 O 3.911578 2.898473 2.638714 3.226410 2.351600 17 H 4.496741 3.582984 3.351828 4.056324 2.724117 18 O 4.184367 3.843776 4.142232 4.637400 2.486892 19 O 5.020078 4.415939 4.453103 5.117011 3.118872 20 H 5.638624 5.134676 5.083844 5.927917 3.916451 6 7 8 9 10 6 H 0.000000 7 C 2.152388 0.000000 8 H 3.070530 1.097752 0.000000 9 C 2.706817 1.491241 2.141191 0.000000 10 H 2.471048 2.220816 3.078917 1.088633 0.000000 11 C 4.191435 2.610647 2.781283 1.491151 2.228488 12 H 4.665114 3.124437 3.391969 2.155365 2.732323 13 H 4.683079 2.775521 2.497459 2.154556 3.105659 14 H 4.770296 3.487093 3.676852 2.149833 2.503569 15 O 1.956915 2.477500 2.842590 3.776255 4.030952 16 O 3.237046 2.899796 2.685782 4.335786 4.875889 17 H 3.545153 2.819580 2.553054 4.307711 4.954508 18 O 2.738477 1.461584 2.068855 2.329411 2.917288 19 O 3.612205 2.396227 2.444947 3.617450 4.311352 20 H 4.423485 2.898454 2.767098 3.892626 4.695147 11 12 13 14 15 11 C 0.000000 12 H 1.103640 0.000000 13 H 1.097276 1.768274 0.000000 14 H 1.097037 1.764527 1.779692 0.000000 15 O 5.074123 5.543421 5.183037 5.869125 0.000000 16 O 5.377813 5.906029 5.181581 6.227445 1.456241 17 H 5.207827 5.581049 4.968834 6.162194 1.876379 18 O 3.129033 3.129993 3.362294 4.145885 2.852107 19 O 4.266171 4.264433 4.179631 5.337446 2.834574 20 H 4.201195 4.039978 3.995210 5.298148 3.776249 16 17 18 19 20 16 O 0.000000 17 H 0.979637 0.000000 18 O 3.343890 2.875625 0.000000 19 O 2.817633 2.006817 1.470106 0.000000 20 H 3.606504 2.741031 1.900729 0.974331 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 -0.093083 -2.784227 0.107922 2 6 0 0.815112 -2.178638 0.204815 3 1 0 1.018799 -2.023592 1.268967 4 1 0 1.652655 -2.734704 -0.228268 5 6 0 0.662475 -0.839393 -0.517023 6 1 0 0.494935 -0.999326 -1.591160 7 6 0 -0.516933 -0.008720 0.029827 8 1 0 -0.404194 0.151032 1.110025 9 6 0 -1.840877 -0.623003 -0.276161 10 1 0 -1.935305 -1.202620 -1.192812 11 6 0 -3.079799 -0.249470 0.464836 12 1 0 -3.576769 0.622919 0.006601 13 1 0 -2.866082 0.016184 1.507797 14 1 0 -3.811955 -1.066415 0.458699 15 8 0 1.890201 -0.107961 -0.547984 16 8 0 2.262785 0.258056 0.811373 17 1 0 1.916853 1.174527 0.821437 18 8 0 -0.583009 1.311794 -0.593154 19 8 0 0.379707 2.213271 0.056253 20 1 0 -0.233191 2.840287 0.481139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0280422 1.2530358 0.8779792 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 503.8848834022 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 = 503.8733711441 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-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) = -497.833529600 A.U. after 17 cycles NFock= 17 Conv=0.86D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, 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 -- -19.32536 -19.32488 -19.30346 -19.29307 -10.35577 Alpha occ. eigenvalues -- -10.34735 -10.32121 -10.29801 -10.27948 -1.22738 Alpha occ. eigenvalues -- -1.20638 -1.03718 -1.00127 -0.89979 -0.85144 Alpha occ. eigenvalues -- -0.78760 -0.71311 -0.68154 -0.63249 -0.60648 Alpha occ. eigenvalues -- -0.58944 -0.56946 -0.55133 -0.53878 -0.51543 Alpha occ. eigenvalues -- -0.50581 -0.49357 -0.48635 -0.47761 -0.46955 Alpha occ. eigenvalues -- -0.45031 -0.43334 -0.40440 -0.38147 -0.37081 Alpha occ. eigenvalues -- -0.34811 -0.30243 Alpha virt. eigenvalues -- 0.02404 0.03042 0.03856 0.03934 0.05014 Alpha virt. eigenvalues -- 0.05356 0.05741 0.05894 0.07130 0.07530 Alpha virt. eigenvalues -- 0.07707 0.08259 0.09624 0.10261 0.10663 Alpha virt. eigenvalues -- 0.10802 0.11480 0.12094 0.12405 0.13062 Alpha virt. eigenvalues -- 0.13281 0.13680 0.14060 0.14500 0.15026 Alpha virt. eigenvalues -- 0.15747 0.15973 0.16115 0.16994 0.17637 Alpha virt. eigenvalues -- 0.18078 0.18495 0.19096 0.19684 0.20246 Alpha virt. eigenvalues -- 0.20673 0.21771 0.22012 0.22403 0.22999 Alpha virt. eigenvalues -- 0.23553 0.23769 0.24529 0.24841 0.25057 Alpha virt. eigenvalues -- 0.25785 0.26827 0.27346 0.27548 0.28427 Alpha virt. eigenvalues -- 0.28733 0.29036 0.29704 0.29996 0.30661 Alpha virt. eigenvalues -- 0.30953 0.31134 0.32013 0.32332 0.32858 Alpha virt. eigenvalues -- 0.33523 0.33720 0.34595 0.35021 0.35415 Alpha virt. eigenvalues -- 0.35537 0.36164 0.36763 0.37009 0.37270 Alpha virt. eigenvalues -- 0.38172 0.38657 0.39315 0.39781 0.40033 Alpha virt. eigenvalues -- 0.40364 0.41134 0.41389 0.41628 0.42523 Alpha virt. eigenvalues -- 0.42770 0.43219 0.43477 0.44813 0.45058 Alpha virt. eigenvalues -- 0.45112 0.45501 0.45994 0.46276 0.46584 Alpha virt. eigenvalues -- 0.46794 0.47350 0.48045 0.48789 0.49359 Alpha virt. eigenvalues -- 0.49620 0.50337 0.50865 0.51646 0.52343 Alpha virt. eigenvalues -- 0.53161 0.53638 0.53991 0.54925 0.55188 Alpha virt. eigenvalues -- 0.55382 0.55924 0.56785 0.56988 0.57430 Alpha virt. eigenvalues -- 0.58761 0.59070 0.59506 0.59713 0.60656 Alpha virt. eigenvalues -- 0.60860 0.61859 0.62819 0.64148 0.64820 Alpha virt. eigenvalues -- 0.65499 0.66546 0.67267 0.67829 0.68879 Alpha virt. eigenvalues -- 0.69371 0.69834 0.71307 0.72306 0.72642 Alpha virt. eigenvalues -- 0.73105 0.73578 0.74283 0.75288 0.76777 Alpha virt. eigenvalues -- 0.77155 0.77845 0.78085 0.79336 0.79825 Alpha virt. eigenvalues -- 0.80384 0.81324 0.81442 0.81943 0.82622 Alpha virt. eigenvalues -- 0.83135 0.84055 0.84656 0.84867 0.85758 Alpha virt. eigenvalues -- 0.86271 0.87129 0.87552 0.88078 0.88933 Alpha virt. eigenvalues -- 0.89340 0.89689 0.90622 0.91450 0.92211 Alpha virt. eigenvalues -- 0.92636 0.93583 0.93752 0.94146 0.95402 Alpha virt. eigenvalues -- 0.95921 0.95971 0.97213 0.97393 0.97836 Alpha virt. eigenvalues -- 0.98717 0.99071 0.99824 1.01035 1.01398 Alpha virt. eigenvalues -- 1.02018 1.02361 1.03715 1.03847 1.04291 Alpha virt. eigenvalues -- 1.04747 1.05448 1.05909 1.06437 1.07761 Alpha virt. eigenvalues -- 1.08818 1.08898 1.09517 1.09757 1.10530 Alpha virt. eigenvalues -- 1.11050 1.11859 1.12386 1.12955 1.13729 Alpha virt. eigenvalues -- 1.14330 1.15144 1.15744 1.16336 1.17091 Alpha virt. eigenvalues -- 1.17671 1.18807 1.19190 1.20294 1.20540 Alpha virt. eigenvalues -- 1.21500 1.22248 1.22842 1.23893 1.24277 Alpha virt. eigenvalues -- 1.25244 1.25770 1.26370 1.27603 1.28838 Alpha virt. eigenvalues -- 1.29269 1.29733 1.30449 1.31743 1.32104 Alpha virt. eigenvalues -- 1.33041 1.34053 1.34381 1.34799 1.35993 Alpha virt. eigenvalues -- 1.36490 1.37337 1.37492 1.38298 1.39433 Alpha virt. eigenvalues -- 1.40398 1.41950 1.42686 1.42762 1.44921 Alpha virt. eigenvalues -- 1.46407 1.46906 1.47110 1.48346 1.48733 Alpha virt. eigenvalues -- 1.49813 1.50909 1.51844 1.52640 1.53662 Alpha virt. eigenvalues -- 1.54184 1.54740 1.55300 1.55946 1.56169 Alpha virt. eigenvalues -- 1.56635 1.57565 1.58004 1.58753 1.59876 Alpha virt. eigenvalues -- 1.60676 1.61557 1.62242 1.62625 1.64063 Alpha virt. eigenvalues -- 1.64648 1.64772 1.66490 1.67199 1.67414 Alpha virt. eigenvalues -- 1.68564 1.69076 1.69797 1.70297 1.71230 Alpha virt. eigenvalues -- 1.71830 1.73006 1.74364 1.74988 1.75336 Alpha virt. eigenvalues -- 1.75633 1.75835 1.76773 1.77931 1.78059 Alpha virt. eigenvalues -- 1.79279 1.80550 1.80927 1.81494 1.83045 Alpha virt. eigenvalues -- 1.84130 1.84462 1.85265 1.86792 1.88129 Alpha virt. eigenvalues -- 1.89862 1.90500 1.90603 1.91821 1.93241 Alpha virt. eigenvalues -- 1.93896 1.94756 1.96253 1.97275 1.98022 Alpha virt. eigenvalues -- 1.98920 2.00734 2.00965 2.02291 2.03648 Alpha virt. eigenvalues -- 2.05115 2.07062 2.07317 2.08175 2.09088 Alpha virt. eigenvalues -- 2.10111 2.11038 2.11800 2.12108 2.12865 Alpha virt. eigenvalues -- 2.14500 2.15378 2.15932 2.17699 2.19235 Alpha virt. eigenvalues -- 2.19966 2.21110 2.22247 2.23232 2.23859 Alpha virt. eigenvalues -- 2.24455 2.25327 2.27988 2.28264 2.29671 Alpha virt. eigenvalues -- 2.31652 2.32115 2.33588 2.35494 2.35945 Alpha virt. eigenvalues -- 2.37354 2.38454 2.40062 2.41314 2.42329 Alpha virt. eigenvalues -- 2.44083 2.44965 2.47980 2.48902 2.51452 Alpha virt. eigenvalues -- 2.52381 2.53878 2.54063 2.55611 2.56628 Alpha virt. eigenvalues -- 2.60179 2.61576 2.62357 2.64796 2.66638 Alpha virt. eigenvalues -- 2.68573 2.69912 2.71665 2.72531 2.73298 Alpha virt. eigenvalues -- 2.77064 2.79239 2.80642 2.82161 2.83794 Alpha virt. eigenvalues -- 2.87039 2.87664 2.89281 2.89973 2.90815 Alpha virt. eigenvalues -- 2.93067 2.93388 2.96341 2.98002 2.99640 Alpha virt. eigenvalues -- 3.02354 3.02665 3.05111 3.07166 3.08165 Alpha virt. eigenvalues -- 3.11560 3.13301 3.13733 3.15222 3.17297 Alpha virt. eigenvalues -- 3.17992 3.18685 3.20318 3.22610 3.24225 Alpha virt. eigenvalues -- 3.25333 3.27800 3.28624 3.30948 3.32743 Alpha virt. eigenvalues -- 3.34391 3.36249 3.37002 3.37610 3.38737 Alpha virt. eigenvalues -- 3.40672 3.42947 3.43098 3.43750 3.45038 Alpha virt. eigenvalues -- 3.45580 3.47311 3.49133 3.49271 3.49539 Alpha virt. eigenvalues -- 3.53363 3.54247 3.54766 3.56328 3.59587 Alpha virt. eigenvalues -- 3.60240 3.60639 3.62925 3.63665 3.65672 Alpha virt. eigenvalues -- 3.66709 3.67098 3.68072 3.70776 3.71817 Alpha virt. eigenvalues -- 3.73680 3.73984 3.75264 3.75621 3.76397 Alpha virt. eigenvalues -- 3.77655 3.79788 3.80720 3.81969 3.83329 Alpha virt. eigenvalues -- 3.84778 3.86104 3.89488 3.90099 3.91447 Alpha virt. eigenvalues -- 3.92357 3.93590 3.95713 3.96671 3.98304 Alpha virt. eigenvalues -- 4.00666 4.01628 4.02955 4.04056 4.04645 Alpha virt. eigenvalues -- 4.05016 4.07639 4.07934 4.09132 4.10099 Alpha virt. eigenvalues -- 4.11037 4.13131 4.14835 4.15155 4.17206 Alpha virt. eigenvalues -- 4.18211 4.19231 4.19575 4.20739 4.22631 Alpha virt. eigenvalues -- 4.23390 4.24601 4.27001 4.30192 4.31253 Alpha virt. eigenvalues -- 4.31677 4.34351 4.37402 4.38371 4.39962 Alpha virt. eigenvalues -- 4.40414 4.42339 4.43892 4.44391 4.44684 Alpha virt. eigenvalues -- 4.46558 4.48502 4.48826 4.51043 4.52128 Alpha virt. eigenvalues -- 4.53481 4.56146 4.56361 4.57766 4.58567 Alpha virt. eigenvalues -- 4.61032 4.62064 4.63080 4.64442 4.66044 Alpha virt. eigenvalues -- 4.68203 4.68650 4.70559 4.72711 4.73261 Alpha virt. eigenvalues -- 4.75871 4.76896 4.79352 4.79891 4.81053 Alpha virt. eigenvalues -- 4.84350 4.85390 4.88544 4.88901 4.90530 Alpha virt. eigenvalues -- 4.92232 4.93030 4.95195 4.97516 4.98747 Alpha virt. eigenvalues -- 4.99751 4.99942 5.02475 5.04365 5.05658 Alpha virt. eigenvalues -- 5.07845 5.10486 5.12291 5.12982 5.14517 Alpha virt. eigenvalues -- 5.16176 5.17304 5.18093 5.19527 5.21123 Alpha virt. eigenvalues -- 5.22073 5.23712 5.24893 5.26265 5.27067 Alpha virt. eigenvalues -- 5.31523 5.31935 5.33974 5.35548 5.38150 Alpha virt. eigenvalues -- 5.41250 5.42809 5.47238 5.48590 5.50613 Alpha virt. eigenvalues -- 5.54229 5.57448 5.59093 5.61019 5.62110 Alpha virt. eigenvalues -- 5.68037 5.72310 5.75446 5.79840 5.84412 Alpha virt. eigenvalues -- 5.86891 5.89282 5.91703 5.92606 5.96649 Alpha virt. eigenvalues -- 5.97227 6.01935 6.02825 6.09870 6.13396 Alpha virt. eigenvalues -- 6.16585 6.27870 6.29892 6.33025 6.34176 Alpha virt. eigenvalues -- 6.42021 6.42826 6.46461 6.47430 6.50745 Alpha virt. eigenvalues -- 6.52207 6.53386 6.54816 6.57393 6.60832 Alpha virt. eigenvalues -- 6.62199 6.64009 6.65166 6.66678 6.72337 Alpha virt. eigenvalues -- 6.74442 6.76079 6.78656 6.81307 6.83292 Alpha virt. eigenvalues -- 6.85725 6.90097 6.93145 6.95617 6.96057 Alpha virt. eigenvalues -- 6.99495 6.99623 7.01701 7.02970 7.06615 Alpha virt. eigenvalues -- 7.07090 7.09267 7.11276 7.14750 7.20131 Alpha virt. eigenvalues -- 7.22268 7.27115 7.31067 7.42255 7.43409 Alpha virt. eigenvalues -- 7.47271 7.57788 7.63347 7.69046 7.71250 Alpha virt. eigenvalues -- 7.78206 7.82066 8.11751 8.20132 8.32694 Alpha virt. eigenvalues -- 8.37361 14.50523 15.04712 15.28758 15.57809 Alpha virt. eigenvalues -- 16.12591 16.92600 17.36634 18.38819 19.30387 Beta occ. eigenvalues -- -19.32461 -19.32336 -19.30344 -19.29306 -10.35654 Beta occ. eigenvalues -- -10.34728 -10.31026 -10.29868 -10.27934 -1.22468 Beta occ. eigenvalues -- -1.20591 -1.03324 -1.00051 -0.88373 -0.84733 Beta occ. eigenvalues -- -0.78464 -0.70486 -0.67016 -0.62747 -0.60506 Beta occ. eigenvalues -- -0.58611 -0.56527 -0.54941 -0.53492 -0.50569 Beta occ. eigenvalues -- -0.49884 -0.49159 -0.48087 -0.47610 -0.46816 Beta occ. eigenvalues -- -0.44531 -0.43201 -0.40260 -0.37939 -0.36973 Beta occ. eigenvalues -- -0.34700 Beta virt. eigenvalues -- -0.01645 0.02582 0.03175 0.04009 0.04143 Beta virt. eigenvalues -- 0.05225 0.05575 0.05915 0.06031 0.07211 Beta virt. eigenvalues -- 0.07697 0.08050 0.08688 0.09838 0.10428 Beta virt. eigenvalues -- 0.10863 0.10959 0.11617 0.12397 0.12467 Beta virt. eigenvalues -- 0.13142 0.13392 0.13788 0.14168 0.14659 Beta virt. eigenvalues -- 0.15114 0.15846 0.16141 0.16268 0.17378 Beta virt. eigenvalues -- 0.17799 0.18226 0.18601 0.19221 0.19730 Beta virt. eigenvalues -- 0.20314 0.20802 0.21993 0.22144 0.22517 Beta virt. eigenvalues -- 0.23249 0.23840 0.23962 0.24646 0.25022 Beta virt. eigenvalues -- 0.25202 0.25929 0.27085 0.27395 0.27615 Beta virt. eigenvalues -- 0.28542 0.28815 0.29143 0.29791 0.30209 Beta virt. eigenvalues -- 0.30798 0.31084 0.31269 0.32028 0.32528 Beta virt. eigenvalues -- 0.33031 0.33654 0.34072 0.34778 0.35086 Beta virt. eigenvalues -- 0.35593 0.35669 0.36341 0.36854 0.37137 Beta virt. eigenvalues -- 0.37461 0.38405 0.38729 0.39527 0.39872 Beta virt. eigenvalues -- 0.40034 0.40481 0.41344 0.41531 0.41781 Beta virt. eigenvalues -- 0.42668 0.42943 0.43269 0.43667 0.44913 Beta virt. eigenvalues -- 0.45137 0.45166 0.45562 0.46086 0.46469 Beta virt. eigenvalues -- 0.46610 0.46999 0.47457 0.48041 0.48877 Beta virt. eigenvalues -- 0.49446 0.49739 0.50369 0.50845 0.51817 Beta virt. eigenvalues -- 0.52363 0.53246 0.53787 0.54103 0.55015 Beta virt. eigenvalues -- 0.55379 0.55396 0.56056 0.56798 0.57074 Beta virt. eigenvalues -- 0.57637 0.58923 0.59064 0.59553 0.59720 Beta virt. eigenvalues -- 0.60820 0.60928 0.61949 0.62916 0.64215 Beta virt. eigenvalues -- 0.64861 0.65610 0.66645 0.67274 0.67890 Beta virt. eigenvalues -- 0.68848 0.69455 0.69949 0.71300 0.72412 Beta virt. eigenvalues -- 0.72672 0.73188 0.73609 0.74381 0.75507 Beta virt. eigenvalues -- 0.76832 0.77397 0.77860 0.78197 0.79384 Beta virt. eigenvalues -- 0.79889 0.80427 0.81356 0.81513 0.82025 Beta virt. eigenvalues -- 0.82811 0.83209 0.84031 0.84735 0.84989 Beta virt. eigenvalues -- 0.85801 0.86358 0.87144 0.87651 0.88124 Beta virt. eigenvalues -- 0.88977 0.89345 0.89769 0.90663 0.91538 Beta virt. eigenvalues -- 0.92301 0.92570 0.93699 0.93788 0.94207 Beta virt. eigenvalues -- 0.95590 0.95979 0.96076 0.97231 0.97496 Beta virt. eigenvalues -- 0.97872 0.98758 0.99094 0.99931 1.01134 Beta virt. eigenvalues -- 1.01450 1.02032 1.02443 1.03710 1.03877 Beta virt. eigenvalues -- 1.04348 1.04760 1.05483 1.06031 1.06454 Beta virt. eigenvalues -- 1.07755 1.08865 1.09084 1.09544 1.09847 Beta virt. eigenvalues -- 1.10572 1.11148 1.11886 1.12438 1.13025 Beta virt. eigenvalues -- 1.13889 1.14350 1.15204 1.15755 1.16363 Beta virt. eigenvalues -- 1.17151 1.17664 1.19131 1.19228 1.20364 Beta virt. eigenvalues -- 1.20543 1.21560 1.22305 1.22811 1.23953 Beta virt. eigenvalues -- 1.24207 1.25305 1.25833 1.26354 1.27711 Beta virt. eigenvalues -- 1.28910 1.29322 1.29808 1.30503 1.31730 Beta virt. eigenvalues -- 1.32088 1.33150 1.34065 1.34319 1.34891 Beta virt. eigenvalues -- 1.36048 1.36498 1.37402 1.37556 1.38305 Beta virt. eigenvalues -- 1.39423 1.40713 1.42003 1.42693 1.42894 Beta virt. eigenvalues -- 1.44984 1.46399 1.46900 1.47227 1.48418 Beta virt. eigenvalues -- 1.48870 1.49986 1.51167 1.51918 1.52673 Beta virt. eigenvalues -- 1.53688 1.54199 1.54867 1.55390 1.55999 Beta virt. eigenvalues -- 1.56277 1.56891 1.57699 1.58064 1.58842 Beta virt. eigenvalues -- 1.60105 1.60728 1.61676 1.62352 1.62681 Beta virt. eigenvalues -- 1.64396 1.64781 1.64849 1.66592 1.67296 Beta virt. eigenvalues -- 1.67561 1.68626 1.69213 1.69866 1.70408 Beta virt. eigenvalues -- 1.71473 1.72245 1.73107 1.74529 1.75065 Beta virt. eigenvalues -- 1.75372 1.75711 1.76008 1.76989 1.78012 Beta virt. eigenvalues -- 1.78167 1.79456 1.80844 1.81067 1.81759 Beta virt. eigenvalues -- 1.83205 1.84282 1.84597 1.85364 1.86832 Beta virt. eigenvalues -- 1.88250 1.90154 1.90652 1.90818 1.91975 Beta virt. eigenvalues -- 1.93390 1.93976 1.94799 1.96285 1.97653 Beta virt. eigenvalues -- 1.98248 1.99065 2.00878 2.01300 2.02434 Beta virt. eigenvalues -- 2.03813 2.05350 2.07268 2.07478 2.08394 Beta virt. eigenvalues -- 2.09320 2.10174 2.11255 2.12075 2.12207 Beta virt. eigenvalues -- 2.12973 2.14784 2.15517 2.16175 2.17749 Beta virt. eigenvalues -- 2.19358 2.20115 2.21241 2.22352 2.23256 Beta virt. eigenvalues -- 2.23981 2.24638 2.25544 2.28009 2.28321 Beta virt. eigenvalues -- 2.29779 2.31784 2.32228 2.33758 2.35642 Beta virt. eigenvalues -- 2.36093 2.37549 2.38562 2.40556 2.41581 Beta virt. eigenvalues -- 2.42484 2.44269 2.45221 2.48148 2.49118 Beta virt. eigenvalues -- 2.51539 2.52583 2.54009 2.54125 2.55745 Beta virt. eigenvalues -- 2.56807 2.60202 2.61662 2.62492 2.65203 Beta virt. eigenvalues -- 2.66760 2.68724 2.70136 2.71711 2.72638 Beta virt. eigenvalues -- 2.73510 2.77258 2.79429 2.80722 2.82300 Beta virt. eigenvalues -- 2.83968 2.87191 2.87904 2.89595 2.90179 Beta virt. eigenvalues -- 2.90980 2.93312 2.93525 2.96802 2.98188 Beta virt. eigenvalues -- 2.99841 3.02764 3.03324 3.05462 3.07318 Beta virt. eigenvalues -- 3.08498 3.11814 3.13603 3.14157 3.15718 Beta virt. eigenvalues -- 3.17636 3.18553 3.19241 3.20687 3.22972 Beta virt. eigenvalues -- 3.24356 3.25998 3.28224 3.29033 3.31377 Beta virt. eigenvalues -- 3.33487 3.34637 3.36668 3.37921 3.38256 Beta virt. eigenvalues -- 3.39099 3.41270 3.43218 3.43573 3.44141 Beta virt. eigenvalues -- 3.45570 3.45894 3.47465 3.49311 3.49572 Beta virt. eigenvalues -- 3.50137 3.53550 3.54820 3.55490 3.56619 Beta virt. eigenvalues -- 3.60032 3.60954 3.61068 3.63301 3.64123 Beta virt. eigenvalues -- 3.66258 3.66903 3.67444 3.68447 3.71204 Beta virt. eigenvalues -- 3.72659 3.74192 3.74369 3.75799 3.76037 Beta virt. eigenvalues -- 3.77499 3.77978 3.80411 3.81119 3.82569 Beta virt. eigenvalues -- 3.84135 3.85184 3.86543 3.89838 3.90522 Beta virt. eigenvalues -- 3.92284 3.92595 3.93873 3.96078 3.97028 Beta virt. eigenvalues -- 3.98830 4.01104 4.02066 4.03362 4.04383 Beta virt. eigenvalues -- 4.04899 4.05225 4.07924 4.08239 4.09487 Beta virt. eigenvalues -- 4.10511 4.11194 4.13658 4.15151 4.15576 Beta virt. eigenvalues -- 4.17648 4.18447 4.19431 4.19716 4.21065 Beta virt. eigenvalues -- 4.22827 4.23874 4.24939 4.27183 4.30782 Beta virt. eigenvalues -- 4.31473 4.31863 4.34591 4.37740 4.38708 Beta virt. eigenvalues -- 4.40238 4.40671 4.42773 4.44116 4.44686 Beta virt. eigenvalues -- 4.45119 4.46769 4.48808 4.48984 4.51353 Beta virt. eigenvalues -- 4.52311 4.53698 4.56298 4.56742 4.58111 Beta virt. eigenvalues -- 4.59041 4.61461 4.62290 4.63282 4.64740 Beta virt. eigenvalues -- 4.66270 4.68473 4.69093 4.70832 4.72938 Beta virt. eigenvalues -- 4.73550 4.76111 4.77078 4.79589 4.80153 Beta virt. eigenvalues -- 4.81304 4.84470 4.85762 4.88791 4.89030 Beta virt. eigenvalues -- 4.90774 4.92464 4.93284 4.95444 4.97794 Beta virt. eigenvalues -- 4.98837 5.00076 5.00133 5.02699 5.04813 Beta virt. eigenvalues -- 5.06174 5.08079 5.10590 5.12602 5.13365 Beta virt. eigenvalues -- 5.14714 5.16325 5.17407 5.18380 5.19716 Beta virt. eigenvalues -- 5.21380 5.22286 5.23850 5.25043 5.26437 Beta virt. eigenvalues -- 5.27228 5.31730 5.32169 5.34101 5.35826 Beta virt. eigenvalues -- 5.38381 5.41380 5.42992 5.47564 5.48941 Beta virt. eigenvalues -- 5.50699 5.54452 5.57557 5.59165 5.61318 Beta virt. eigenvalues -- 5.62172 5.68147 5.72526 5.75929 5.80171 Beta virt. eigenvalues -- 5.84511 5.87164 5.89520 5.91861 5.92809 Beta virt. eigenvalues -- 5.96873 5.97411 6.02098 6.03186 6.09973 Beta virt. eigenvalues -- 6.13497 6.16645 6.28041 6.30188 6.33302 Beta virt. eigenvalues -- 6.34231 6.42078 6.42893 6.46585 6.47537 Beta virt. eigenvalues -- 6.50933 6.52305 6.53430 6.54923 6.57433 Beta virt. eigenvalues -- 6.60945 6.62245 6.64119 6.65349 6.66724 Beta virt. eigenvalues -- 6.72389 6.74629 6.76151 6.78737 6.81335 Beta virt. eigenvalues -- 6.83347 6.85845 6.90195 6.93246 6.95748 Beta virt. eigenvalues -- 6.96152 6.99626 6.99725 7.01799 7.03031 Beta virt. eigenvalues -- 7.06847 7.07203 7.09287 7.11350 7.14854 Beta virt. eigenvalues -- 7.20291 7.22348 7.27269 7.31253 7.42297 Beta virt. eigenvalues -- 7.43591 7.47299 7.57997 7.63512 7.69142 Beta virt. eigenvalues -- 7.71290 7.78290 7.82201 8.11936 8.20140 Beta virt. eigenvalues -- 8.32841 8.37393 14.50786 15.04723 15.28885 Beta virt. eigenvalues -- 15.57941 16.13976 16.92624 17.36650 18.38913 Beta virt. eigenvalues -- 19.30747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372771 0.330442 -0.016844 -0.025002 0.017668 0.004093 2 C 0.330442 6.116069 0.412440 0.454748 -0.261786 -0.161407 3 H -0.016844 0.412440 0.407088 -0.001417 -0.050563 0.007326 4 H -0.025002 0.454748 -0.001417 0.404236 -0.076019 -0.043258 5 C 0.017668 -0.261786 -0.050563 -0.076019 6.141754 0.409674 6 H 0.004093 -0.161407 0.007326 -0.043258 0.409674 0.682031 7 C -0.025028 0.088624 -0.005498 0.030554 -0.119071 -0.159560 8 H 0.010852 -0.032959 -0.021798 0.000273 -0.018351 -0.020884 9 C -0.010002 0.022889 -0.004810 0.010392 -0.084035 -0.055805 10 H 0.003298 0.008241 0.002015 0.001136 -0.024944 -0.025002 11 C 0.000613 0.001385 -0.000835 -0.001574 -0.039423 0.010317 12 H -0.000621 -0.001332 0.000040 -0.000010 -0.002212 0.000351 13 H -0.000241 0.000298 0.000487 -0.000232 0.007722 0.003493 14 H 0.000748 0.001570 0.000108 -0.000078 0.000880 0.000204 15 O -0.002060 0.079535 0.010265 0.007397 -0.348540 -0.048674 16 O 0.002893 0.012047 0.004083 0.001378 -0.075563 0.000687 17 H -0.000356 0.006450 0.001350 -0.000899 0.018598 0.006818 18 O 0.002154 0.003337 0.003782 -0.003915 0.086076 0.067922 19 O -0.000565 -0.007750 -0.000526 0.000493 0.064012 -0.006360 20 H 0.000156 0.000455 -0.000058 -0.000051 -0.021519 -0.002459 7 8 9 10 11 12 1 H -0.025028 0.010852 -0.010002 0.003298 0.000613 -0.000621 2 C 0.088624 -0.032959 0.022889 0.008241 0.001385 -0.001332 3 H -0.005498 -0.021798 -0.004810 0.002015 -0.000835 0.000040 4 H 0.030554 0.000273 0.010392 0.001136 -0.001574 -0.000010 5 C -0.119071 -0.018351 -0.084035 -0.024944 -0.039423 -0.002212 6 H -0.159560 -0.020884 -0.055805 -0.025002 0.010317 0.000351 7 C 5.677901 0.382049 -0.435669 -0.022021 -0.009928 -0.005730 8 H 0.382049 0.684457 -0.323946 0.036213 0.001326 -0.007578 9 C -0.435669 -0.323946 7.498054 0.168727 -0.069030 -0.005388 10 H -0.022021 0.036213 0.168727 0.560031 -0.055206 -0.007347 11 C -0.009928 0.001326 -0.069030 -0.055206 5.900553 0.384185 12 H -0.005730 -0.007578 -0.005388 -0.007347 0.384185 0.348949 13 H 0.000785 0.006144 0.019411 -0.000346 0.351404 -0.002739 14 H -0.013992 -0.007181 -0.052642 -0.029543 0.451813 0.001944 15 O 0.037672 0.026766 0.025756 0.004485 0.003574 0.000313 16 O -0.028599 -0.018832 0.006471 -0.000577 0.002234 0.000229 17 H -0.004076 -0.004847 -0.003636 -0.000673 0.001431 -0.000064 18 O -0.178643 -0.073532 -0.007619 -0.015163 0.020716 0.010574 19 O -0.154609 0.023606 0.012053 -0.000601 -0.002012 -0.000927 20 H 0.013786 0.026066 -0.004340 0.001311 0.002895 -0.000502 13 14 15 16 17 18 1 H -0.000241 0.000748 -0.002060 0.002893 -0.000356 0.002154 2 C 0.000298 0.001570 0.079535 0.012047 0.006450 0.003337 3 H 0.000487 0.000108 0.010265 0.004083 0.001350 0.003782 4 H -0.000232 -0.000078 0.007397 0.001378 -0.000899 -0.003915 5 C 0.007722 0.000880 -0.348540 -0.075563 0.018598 0.086076 6 H 0.003493 0.000204 -0.048674 0.000687 0.006818 0.067922 7 C 0.000785 -0.013992 0.037672 -0.028599 -0.004076 -0.178643 8 H 0.006144 -0.007181 0.026766 -0.018832 -0.004847 -0.073532 9 C 0.019411 -0.052642 0.025756 0.006471 -0.003636 -0.007619 10 H -0.000346 -0.029543 0.004485 -0.000577 -0.000673 -0.015163 11 C 0.351404 0.451813 0.003574 0.002234 0.001431 0.020716 12 H -0.002739 0.001944 0.000313 0.000229 -0.000064 0.010574 13 H 0.385003 -0.009476 -0.000366 0.001376 0.000609 -0.013816 14 H -0.009476 0.397697 -0.000337 0.000093 0.000122 0.003196 15 O -0.000366 -0.000337 8.846673 -0.148122 0.017142 -0.017187 16 O 0.001376 0.000093 -0.148122 8.517652 0.163903 0.009872 17 H 0.000609 0.000122 0.017142 0.163903 0.538183 0.002436 18 O -0.013816 0.003196 -0.017187 0.009872 0.002436 8.728447 19 O -0.002797 0.000174 -0.004017 -0.014640 -0.022014 -0.139560 20 H -0.000733 -0.000071 0.002731 0.001058 -0.004524 0.008230 19 20 1 H -0.000565 0.000156 2 C -0.007750 0.000455 3 H -0.000526 -0.000058 4 H 0.000493 -0.000051 5 C 0.064012 -0.021519 6 H -0.006360 -0.002459 7 C -0.154609 0.013786 8 H 0.023606 0.026066 9 C 0.012053 -0.004340 10 H -0.000601 0.001311 11 C -0.002012 0.002895 12 H -0.000927 -0.000502 13 H -0.002797 -0.000733 14 H 0.000174 -0.000071 15 O -0.004017 0.002731 16 O -0.014640 0.001058 17 H -0.022014 -0.004524 18 O -0.139560 0.008230 19 O 8.339297 0.187457 20 H 0.187457 0.633113 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003249 0.004722 -0.000733 -0.002970 0.002850 -0.002112 2 C 0.004722 0.015840 0.001906 -0.002279 -0.002820 0.002547 3 H -0.000733 0.001906 -0.002378 0.001101 -0.000900 -0.000859 4 H -0.002970 -0.002279 0.001101 0.004729 -0.004655 0.001980 5 C 0.002850 -0.002820 -0.000900 -0.004655 0.010202 -0.005831 6 H -0.002112 0.002547 -0.000859 0.001980 -0.005831 -0.003780 7 C 0.003233 0.005892 -0.001580 -0.000554 0.010103 -0.007862 8 H 0.000285 0.000587 -0.001032 -0.000650 0.009583 -0.000250 9 C -0.010249 -0.007464 0.003459 0.006369 -0.020040 0.009913 10 H -0.001675 -0.004425 -0.000073 0.000079 0.006460 0.000919 11 C 0.000754 0.000806 -0.000429 -0.000506 -0.002332 -0.001630 12 H -0.000296 -0.000040 0.000006 0.000036 -0.000955 0.000038 13 H -0.000012 -0.000518 -0.000049 -0.000048 0.000649 0.000023 14 H 0.000450 0.000413 -0.000014 -0.000054 -0.000076 -0.000170 15 O 0.000006 -0.000706 0.000304 -0.000288 0.002295 0.001662 16 O -0.000389 0.000438 0.000026 0.000559 -0.002085 0.000524 17 H 0.000132 0.000005 0.000034 -0.000122 0.000545 -0.000130 18 O -0.000817 -0.000376 0.000078 0.000225 0.002175 0.001288 19 O 0.000247 -0.000080 0.000039 -0.000108 0.000662 -0.000171 20 H 0.000046 0.000144 0.000006 -0.000011 0.000268 -0.000097 7 8 9 10 11 12 1 H 0.003233 0.000285 -0.010249 -0.001675 0.000754 -0.000296 2 C 0.005892 0.000587 -0.007464 -0.004425 0.000806 -0.000040 3 H -0.001580 -0.001032 0.003459 -0.000073 -0.000429 0.000006 4 H -0.000554 -0.000650 0.006369 0.000079 -0.000506 0.000036 5 C 0.010103 0.009583 -0.020040 0.006460 -0.002332 -0.000955 6 H -0.007862 -0.000250 0.009913 0.000919 -0.001630 0.000038 7 C -0.049798 0.034059 -0.040515 0.018132 0.014006 -0.002233 8 H 0.034059 0.029333 -0.032220 0.001580 0.003494 -0.000348 9 C -0.040515 -0.032220 1.287520 -0.072042 -0.066226 -0.006558 10 H 0.018132 0.001580 -0.072042 -0.071421 0.006088 0.000045 11 C 0.014006 0.003494 -0.066226 0.006088 -0.043976 0.019109 12 H -0.002233 -0.000348 -0.006558 0.000045 0.019109 0.041093 13 H 0.003160 0.001709 -0.012867 -0.000325 0.001914 0.001296 14 H 0.002108 0.000060 -0.002999 0.001284 0.008132 -0.005555 15 O 0.001627 -0.000591 -0.001890 -0.000751 0.000223 0.000013 16 O -0.001607 -0.002206 0.002298 0.000163 -0.000130 0.000032 17 H 0.000900 0.000892 -0.001291 -0.000029 0.000150 -0.000026 18 O -0.024133 -0.025964 0.003361 -0.000107 0.003441 0.000745 19 O 0.004156 0.005528 -0.001124 -0.000148 0.000014 -0.000437 20 H 0.000259 0.000002 0.000912 -0.000049 -0.000270 -0.000147 13 14 15 16 17 18 1 H -0.000012 0.000450 0.000006 -0.000389 0.000132 -0.000817 2 C -0.000518 0.000413 -0.000706 0.000438 0.000005 -0.000376 3 H -0.000049 -0.000014 0.000304 0.000026 0.000034 0.000078 4 H -0.000048 -0.000054 -0.000288 0.000559 -0.000122 0.000225 5 C 0.000649 -0.000076 0.002295 -0.002085 0.000545 0.002175 6 H 0.000023 -0.000170 0.001662 0.000524 -0.000130 0.001288 7 C 0.003160 0.002108 0.001627 -0.001607 0.000900 -0.024133 8 H 0.001709 0.000060 -0.000591 -0.002206 0.000892 -0.025964 9 C -0.012867 -0.002999 -0.001890 0.002298 -0.001291 0.003361 10 H -0.000325 0.001284 -0.000751 0.000163 -0.000029 -0.000107 11 C 0.001914 0.008132 0.000223 -0.000130 0.000150 0.003441 12 H 0.001296 -0.005555 0.000013 0.000032 -0.000026 0.000745 13 H -0.006348 0.004268 -0.000055 -0.000003 0.000002 0.001105 14 H 0.004268 0.011441 0.000033 -0.000030 0.000018 -0.000452 15 O -0.000055 0.000033 -0.000248 -0.000406 0.000045 0.000329 16 O -0.000003 -0.000030 -0.000406 0.001753 -0.000302 0.001599 17 H 0.000002 0.000018 0.000045 -0.000302 -0.000124 -0.000811 18 O 0.001105 -0.000452 0.000329 0.001599 -0.000811 0.088291 19 O -0.000094 0.000118 -0.000453 -0.000565 0.000023 -0.013732 20 H 0.000020 0.000037 0.000030 -0.000088 0.000103 -0.003575 19 20 1 H 0.000247 0.000046 2 C -0.000080 0.000144 3 H 0.000039 0.000006 4 H -0.000108 -0.000011 5 C 0.000662 0.000268 6 H -0.000171 -0.000097 7 C 0.004156 0.000259 8 H 0.005528 0.000002 9 C -0.001124 0.000912 10 H -0.000148 -0.000049 11 C 0.000014 -0.000270 12 H -0.000437 -0.000147 13 H -0.000094 0.000020 14 H 0.000118 0.000037 15 O -0.000453 0.000030 16 O -0.000565 -0.000088 17 H 0.000023 0.000103 18 O -0.013732 -0.003575 19 O 0.037509 0.004217 20 H 0.004217 -0.002568 Mulliken charges and spin densities: 1 2 1 H 0.335033 -0.003279 2 C -1.073296 0.014593 3 H 0.253366 -0.001087 4 H 0.241847 0.002833 5 C 0.375641 0.006100 6 H 0.330492 -0.003996 7 C 0.931051 -0.030646 8 H 0.332154 0.023852 9 C -0.706831 1.038345 10 H 0.395965 -0.116293 11 C -0.954439 -0.057366 12 H 0.287863 0.045819 13 H 0.254014 -0.006171 14 H 0.254771 0.019013 15 O -0.493007 0.001178 16 O -0.437644 -0.000418 17 H 0.284046 0.000014 18 O -0.497307 0.032670 19 O -0.270715 0.035601 20 H 0.156997 -0.000761 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.243051 0.013059 5 C 0.706133 0.002104 7 C 1.263205 -0.006794 9 C -0.310866 0.922051 11 C -0.157792 0.001295 15 O -0.493007 0.001178 16 O -0.153598 -0.000404 18 O -0.497307 0.032670 19 O -0.113718 0.034840 Electronic spatial extent (au): = 1378.2666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7347 Y= -0.0363 Z= 1.3433 Tot= 3.9691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0171 YY= -48.3997 ZZ= -54.6472 XY= -0.1378 XZ= -0.4747 YZ= 5.8777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9958 YY= 5.6217 ZZ= -0.6259 XY= -0.1378 XZ= -0.4747 YZ= 5.8777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3841 YYY= 34.9941 ZZZ= -0.1872 XYY= 4.3086 XXY= 4.9225 XXZ= -0.3987 XZZ= 3.0735 YZZ= 4.6068 YYZ= 8.8217 XYZ= 0.4639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.4329 YYYY= -519.0511 ZZZZ= -154.3513 XXXY= 13.3245 XXXZ= 0.9893 YYYX= -13.8255 YYYZ= 31.5538 ZZZX= 3.1531 ZZZY= 7.3734 XXYY= -249.8934 XXZZ= -199.2133 YYZZ= -121.5425 XXYZ= 7.0349 YYXZ= 3.8286 ZZXY= 2.5390 N-N= 5.038733711441D+02 E-N=-2.175029385466D+03 KE= 4.946527352365D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00125 5.60123 1.99866 1.86837 2 C(13) 0.00513 5.76293 2.05636 1.92231 3 H(1) 0.00005 0.21962 0.07837 0.07326 4 H(1) 0.00063 2.83669 1.01220 0.94622 5 C(13) 0.00215 2.42206 0.86425 0.80791 6 H(1) -0.00017 -0.76093 -0.27152 -0.25382 7 C(13) -0.01451 -16.31105 -5.82019 -5.44078 8 H(1) 0.00631 28.20800 10.06532 9.40918 9 C(13) 0.03792 42.63071 15.21170 14.22007 10 H(1) -0.01295 -57.88392 -20.65442 -19.30800 11 C(13) -0.02604 -29.26893 -10.44388 -9.76306 12 H(1) 0.02909 130.03827 46.40089 43.37610 13 H(1) 0.00524 23.43145 8.36092 7.81589 14 H(1) 0.00905 40.47248 14.44159 13.50017 15 O(17) -0.00077 0.46799 0.16699 0.15611 16 O(17) 0.00040 -0.24234 -0.08647 -0.08084 17 H(1) 0.00000 -0.00702 -0.00250 -0.00234 18 O(17) 0.14528 -88.06821 -31.42493 -29.37639 19 O(17) -0.00171 1.03868 0.37063 0.34647 20 H(1) -0.00049 -2.19740 -0.78409 -0.73297 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004573 0.004281 -0.008853 2 Atom 0.014987 -0.006068 -0.008920 3 Atom 0.003507 -0.002366 -0.001141 4 Atom 0.002740 -0.000539 -0.002201 5 Atom 0.012369 -0.008153 -0.004216 6 Atom 0.006549 -0.005146 -0.001403 7 Atom 0.011508 -0.004226 -0.007282 8 Atom 0.003287 -0.002822 -0.000465 9 Atom -0.501058 0.525536 -0.024478 10 Atom -0.068278 0.018621 0.049657 11 Atom 0.001026 0.005802 -0.006828 12 Atom 0.007296 -0.000552 -0.006743 13 Atom -0.002532 -0.004362 0.006894 14 Atom 0.014323 -0.008732 -0.005592 15 Atom 0.008110 -0.003892 -0.004218 16 Atom 0.003794 -0.001430 -0.002365 17 Atom 0.002616 -0.000830 -0.001786 18 Atom -0.140754 0.015717 0.125037 19 Atom 0.040017 0.050592 -0.090609 20 Atom -0.000147 0.005024 -0.004876 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008624 0.001037 -0.001127 2 Atom -0.002719 0.004604 -0.000274 3 Atom -0.002829 0.003556 -0.001167 4 Atom -0.002979 -0.000472 0.000532 5 Atom -0.001172 -0.005032 0.000606 6 Atom -0.002216 -0.007275 0.000530 7 Atom 0.003913 0.007191 0.004896 8 Atom 0.008116 0.012270 0.004764 9 Atom -0.228420 0.159812 -0.746306 10 Atom -0.002070 0.018702 0.032284 11 Atom -0.011492 -0.006733 -0.006996 12 Atom -0.011750 -0.002938 -0.000095 13 Atom -0.003545 -0.010136 0.006933 14 Atom 0.004393 -0.006784 -0.001081 15 Atom -0.001728 -0.001406 -0.000198 16 Atom 0.001996 0.001497 0.000383 17 Atom 0.001235 0.001521 0.000147 18 Atom -0.030181 -0.005373 -0.126342 19 Atom 0.114759 0.014363 0.017882 20 Atom 0.000326 -0.001795 0.004724 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0090 -4.781 -1.706 -1.595 -0.0382 0.0600 0.9975 1 H(1) Bbb -0.0042 -2.240 -0.799 -0.747 0.7020 0.7120 -0.0160 Bcc 0.0132 7.021 2.505 2.342 0.7111 -0.6996 0.0693 Baa -0.0098 -1.314 -0.469 -0.438 -0.1893 -0.0662 0.9797 2 C(13) Bbb -0.0064 -0.857 -0.306 -0.286 0.1071 0.9904 0.0877 Bcc 0.0162 2.171 0.775 0.724 0.9761 -0.1215 0.1804 Baa -0.0036 -1.915 -0.683 -0.639 0.4819 0.8197 -0.3096 3 H(1) Bbb -0.0029 -1.543 -0.550 -0.515 -0.2601 0.4712 0.8428 Bcc 0.0065 3.457 1.234 1.153 0.8367 -0.3256 0.4403 Baa -0.0025 -1.335 -0.476 -0.445 -0.3159 -0.6633 0.6784 4 H(1) Bbb -0.0021 -1.103 -0.394 -0.368 0.4114 0.5486 0.7279 Bcc 0.0046 2.438 0.870 0.813 0.8550 -0.5090 -0.0996 Baa -0.0083 -1.108 -0.395 -0.370 0.0289 0.9932 -0.1129 5 C(13) Bbb -0.0056 -0.751 -0.268 -0.250 0.2744 0.1007 0.9563 Bcc 0.0139 1.859 0.663 0.620 0.9612 -0.0586 -0.2697 Baa -0.0063 -3.340 -1.192 -1.114 0.4644 0.6253 0.6272 6 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 -0.2301 0.7691 -0.5963 Bcc 0.0112 5.952 2.124 1.985 0.8552 -0.1326 -0.5010 Baa -0.0116 -1.550 -0.553 -0.517 -0.1877 -0.4745 0.8600 7 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 -0.3909 0.8393 0.3778 Bcc 0.0154 2.066 0.737 0.689 0.9011 0.2653 0.3430 Baa -0.0115 -6.151 -2.195 -2.052 0.7004 -0.2980 -0.6485 8 H(1) Bbb -0.0064 -3.436 -1.226 -1.146 -0.0930 0.8628 -0.4970 Bcc 0.0180 9.587 3.421 3.198 0.7077 0.4084 0.5766 Baa -0.5498 -73.778 -26.326 -24.610 0.9812 0.0898 -0.1709 9 C(13) Bbb -0.5448 -73.106 -26.086 -24.386 0.0875 0.5823 0.8083 Bcc 1.0946 146.884 52.412 48.995 -0.1721 0.8080 -0.5634 Baa -0.0718 -38.290 -13.663 -12.772 0.9812 0.0845 -0.1736 10 H(1) Bbb 0.0002 0.124 0.044 0.041 -0.1612 0.8531 -0.4962 Bcc 0.0715 38.166 13.619 12.731 0.1062 0.5149 0.8507 Baa -0.0173 -2.316 -0.827 -0.773 0.5530 0.4817 0.6798 11 C(13) Bbb 0.0020 0.273 0.097 0.091 -0.5687 -0.3781 0.7305 Bcc 0.0152 2.044 0.729 0.682 -0.6090 0.7905 -0.0648 Baa -0.0101 -5.365 -1.914 -1.789 0.5420 0.6752 0.5004 12 H(1) Bbb -0.0059 -3.172 -1.132 -1.058 -0.2188 -0.4615 0.8597 Bcc 0.0160 8.536 3.046 2.847 0.8114 -0.5754 -0.1024 Baa -0.0092 -4.932 -1.760 -1.645 0.7376 -0.3136 0.5980 13 H(1) Bbb -0.0070 -3.751 -1.339 -1.251 0.4597 0.8819 -0.1045 Bcc 0.0163 8.683 3.098 2.896 -0.4947 0.3519 0.7946 Baa -0.0096 -5.097 -1.819 -1.700 -0.2023 0.9760 -0.0801 14 H(1) Bbb -0.0076 -4.080 -1.456 -1.361 0.2678 0.1338 0.9541 Bcc 0.0172 9.178 3.275 3.061 0.9420 0.1716 -0.2885 Baa -0.0047 0.337 0.120 0.112 0.1664 0.5818 0.7962 15 O(17) Bbb -0.0038 0.278 0.099 0.093 0.0459 0.8020 -0.5956 Bcc 0.0085 -0.615 -0.219 -0.205 0.9850 -0.1356 -0.1067 Baa -0.0027 0.197 0.070 0.066 -0.2542 0.1082 0.9611 16 O(17) Bbb -0.0021 0.151 0.054 0.050 -0.2751 0.9446 -0.1791 Bcc 0.0048 -0.347 -0.124 -0.116 0.9272 0.3099 0.2103 Baa -0.0023 -1.229 -0.439 -0.410 -0.3326 0.1867 0.9244 17 H(1) Bbb -0.0011 -0.607 -0.217 -0.202 -0.2034 0.9429 -0.2636 Bcc 0.0034 1.836 0.655 0.612 0.9209 0.2757 0.2757 Baa -0.1507 10.903 3.890 3.637 0.9469 0.2849 0.1490 18 O(17) Bbb -0.0578 4.181 1.492 1.395 -0.3196 0.7839 0.5323 Bcc 0.2085 -15.084 -5.382 -5.031 0.0349 -0.5517 0.8333 Baa -0.0928 6.718 2.397 2.241 -0.0014 -0.1226 0.9924 19 O(17) Bbb -0.0694 5.023 1.792 1.675 0.7264 -0.6822 -0.0833 Bcc 0.1623 -11.740 -4.189 -3.916 0.6873 0.7208 0.0900 Baa -0.0072 -3.853 -1.375 -1.285 0.2453 -0.3546 0.9023 20 H(1) Bbb 0.0003 0.152 0.054 0.051 0.9680 0.1407 -0.2079 Bcc 0.0069 3.701 1.320 1.234 -0.0532 0.9244 0.3778 --------------------------------------------------------------------------------- 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 0.002718852 0.002646156 0.000091262 2 6 -0.000217620 0.000952238 -0.000414856 3 1 -0.000889727 0.000168723 -0.003567640 4 1 -0.003121447 0.002350592 0.001351342 5 6 0.003976472 0.002819869 0.000331672 6 1 -0.000162376 0.000163657 0.003412509 7 6 -0.000478854 0.005376957 -0.002537647 8 1 0.000084645 -0.000959614 -0.002691522 9 6 0.000019327 0.000699071 0.000251230 10 1 0.000704504 0.001673951 0.003251652 11 6 0.000572363 0.000075584 0.000054723 12 1 0.002545651 -0.003267157 0.001318715 13 1 -0.000169446 -0.001011094 -0.003852600 14 1 0.003101654 0.002912585 -0.000219611 15 8 -0.003383698 -0.000228202 0.015805376 16 8 -0.008264485 0.005366999 -0.015318733 17 1 0.003014509 -0.010765375 -0.000251912 18 8 0.012222304 0.003305322 0.010821649 19 8 -0.019411247 -0.004069639 -0.002710704 20 1 0.007138622 -0.008210624 -0.005124904 ------------------------------------------------------------------- Cartesian Forces: Max 0.019411247 RMS 0.005376003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019032170 RMS 0.004106886 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 0.00367 0.00382 0.00551 0.00877 Eigenvalues --- 0.00882 0.00883 0.00950 0.01303 0.03728 Eigenvalues --- 0.04603 0.04663 0.05331 0.05553 0.05718 Eigenvalues --- 0.07133 0.07256 0.07608 0.08439 0.15676 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17503 0.17658 Eigenvalues --- 0.19502 0.20523 0.22056 0.25000 0.25000 Eigenvalues --- 0.28277 0.29513 0.33283 0.33314 0.33324 Eigenvalues --- 0.33812 0.33932 0.33985 0.34012 0.34142 Eigenvalues --- 0.34281 0.34297 0.34971 0.35728 0.36767 Eigenvalues --- 0.37439 0.41072 0.51455 0.52502 RFO step: Lambda=-4.47434511D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06162117 RMS(Int)= 0.00264450 Iteration 2 RMS(Cart)= 0.00246243 RMS(Int)= 0.00001681 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00001612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07091 -0.00373 0.00000 -0.01077 -0.01077 2.06014 R2 2.06832 -0.00361 0.00000 -0.01039 -0.01039 2.05793 R3 2.06858 -0.00412 0.00000 -0.01186 -0.01186 2.05672 R4 2.88944 -0.00671 0.00000 -0.02239 -0.02239 2.86705 R5 2.07648 -0.00334 0.00000 -0.00974 -0.00974 2.06674 R6 2.91537 -0.00723 0.00000 -0.02515 -0.02515 2.89021 R7 2.70123 -0.01030 0.00000 -0.02480 -0.02480 2.67642 R8 2.07445 -0.00278 0.00000 -0.00809 -0.00809 2.06636 R9 2.81804 -0.00662 0.00000 -0.01961 -0.01961 2.79843 R10 2.76199 -0.00938 0.00000 -0.02520 -0.02520 2.73680 R11 2.05722 -0.00369 0.00000 -0.01042 -0.01042 2.04680 R12 2.81787 -0.00670 0.00000 -0.01983 -0.01983 2.79804 R13 2.08558 -0.00428 0.00000 -0.01268 -0.01268 2.07290 R14 2.07355 -0.00394 0.00000 -0.01145 -0.01145 2.06210 R15 2.07310 -0.00424 0.00000 -0.01229 -0.01229 2.06081 R16 2.75190 -0.01723 0.00000 -0.04548 -0.04548 2.70641 R17 1.85125 -0.01114 0.00000 -0.02145 -0.02145 1.82979 R18 2.77810 -0.01903 0.00000 -0.05261 -0.05261 2.72549 R19 1.84122 -0.01201 0.00000 -0.02268 -0.02268 1.81854 A1 1.89491 0.00065 0.00000 0.00224 0.00222 1.89713 A2 1.89483 0.00059 0.00000 0.00425 0.00425 1.89908 A3 1.93858 -0.00083 0.00000 -0.00560 -0.00562 1.93296 A4 1.89045 0.00061 0.00000 0.00475 0.00476 1.89520 A5 1.93210 -0.00078 0.00000 -0.00510 -0.00512 1.92699 A6 1.91191 -0.00016 0.00000 -0.00008 -0.00008 1.91183 A7 1.92753 0.00033 0.00000 0.00238 0.00236 1.92990 A8 1.96122 -0.00160 0.00000 -0.01252 -0.01255 1.94867 A9 1.95268 0.00061 0.00000 0.00019 0.00011 1.95279 A10 1.88421 0.00037 0.00000 0.00172 0.00172 1.88593 A11 1.75612 0.00035 0.00000 0.01380 0.01379 1.76991 A12 1.97010 0.00018 0.00000 -0.00242 -0.00247 1.96762 A13 1.92692 0.00027 0.00000 -0.00068 -0.00074 1.92618 A14 1.96513 -0.00196 0.00000 -0.01220 -0.01222 1.95291 A15 1.94974 0.00060 0.00000 0.00376 0.00376 1.95351 A16 1.93161 0.00045 0.00000 -0.00076 -0.00081 1.93080 A17 1.86772 -0.00001 0.00000 0.00730 0.00729 1.87502 A18 1.81787 0.00077 0.00000 0.00380 0.00381 1.82169 A19 2.05907 0.00052 0.00000 0.00208 0.00208 2.06115 A20 2.13233 -0.00169 0.00000 -0.00732 -0.00732 2.12501 A21 2.07114 0.00116 0.00000 0.00605 0.00605 2.07719 A22 1.94531 -0.00090 0.00000 -0.00581 -0.00581 1.93949 A23 1.95105 -0.00060 0.00000 -0.00381 -0.00382 1.94723 A24 1.94462 -0.00025 0.00000 -0.00108 -0.00108 1.94354 A25 1.86605 0.00065 0.00000 0.00309 0.00308 1.86913 A26 1.86063 0.00066 0.00000 0.00432 0.00432 1.86495 A27 1.89188 0.00057 0.00000 0.00403 0.00402 1.89591 A28 1.90513 -0.00386 0.00000 -0.01518 -0.01518 1.88995 A29 1.72580 -0.00084 0.00000 -0.00513 -0.00513 1.72067 A30 1.91360 -0.00209 0.00000 -0.00821 -0.00821 1.90539 A31 1.74702 -0.00097 0.00000 -0.00592 -0.00592 1.74110 D1 -1.07134 0.00031 0.00000 0.00480 0.00481 -1.06653 D2 1.03368 -0.00006 0.00000 0.00019 0.00019 1.03387 D3 -3.01209 -0.00063 0.00000 -0.01341 -0.01340 -3.02549 D4 3.10533 0.00058 0.00000 0.00915 0.00914 3.11447 D5 -1.07284 0.00020 0.00000 0.00453 0.00452 -1.06832 D6 1.16457 -0.00037 0.00000 -0.00906 -0.00906 1.15551 D7 1.02173 0.00041 0.00000 0.00649 0.00649 1.02823 D8 3.12676 0.00004 0.00000 0.00188 0.00187 3.12863 D9 -0.91902 -0.00053 0.00000 -0.01172 -0.01171 -0.93073 D10 0.98384 -0.00016 0.00000 0.02530 0.02533 1.00917 D11 -1.18469 0.00048 0.00000 0.03576 0.03576 -1.14893 D12 3.06001 0.00039 0.00000 0.03644 0.03646 3.09647 D13 3.11366 -0.00051 0.00000 0.02147 0.02148 3.13514 D14 0.94513 0.00012 0.00000 0.03192 0.03192 0.97705 D15 -1.09336 0.00003 0.00000 0.03261 0.03262 -1.06074 D16 -1.24436 0.00021 0.00000 0.03774 0.03773 -1.20664 D17 2.87029 0.00084 0.00000 0.04819 0.04816 2.91845 D18 0.83180 0.00075 0.00000 0.04888 0.04886 0.88066 D19 -1.13710 0.00114 0.00000 0.03014 0.03017 -1.10693 D20 3.09935 0.00031 0.00000 0.01974 0.01973 3.11908 D21 1.09559 -0.00038 0.00000 0.01112 0.01110 1.10669 D22 -0.54068 -0.00015 0.00000 0.00634 0.00635 -0.53433 D23 2.82083 -0.00025 0.00000 0.00128 0.00129 2.82212 D24 -2.70662 0.00059 0.00000 0.01680 0.01679 -2.68983 D25 0.65489 0.00050 0.00000 0.01174 0.01174 0.66663 D26 1.57487 -0.00001 0.00000 0.00665 0.00665 1.58152 D27 -1.34680 -0.00010 0.00000 0.00159 0.00159 -1.34521 D28 -1.41216 -0.00103 0.00000 -0.02712 -0.02713 -1.43929 D29 0.69880 -0.00035 0.00000 -0.02100 -0.02099 0.67781 D30 2.74526 0.00052 0.00000 -0.01683 -0.01682 2.72844 D31 1.52581 -0.00011 0.00000 -0.00106 -0.00105 1.52476 D32 -0.56145 0.00009 0.00000 0.00155 0.00155 -0.55991 D33 -2.68130 -0.00004 0.00000 -0.00018 -0.00018 -2.68148 D34 -1.39440 -0.00013 0.00000 -0.00566 -0.00566 -1.40006 D35 2.80152 0.00007 0.00000 -0.00305 -0.00305 2.79846 D36 0.68167 -0.00006 0.00000 -0.00478 -0.00478 0.67689 D37 -1.70462 0.00161 0.00000 0.16140 0.16140 -1.54322 D38 -1.97546 0.00068 0.00000 0.08310 0.08310 -1.89236 Item Value Threshold Converged? Maximum Force 0.019032 0.000450 NO RMS Force 0.004107 0.000300 NO Maximum Displacement 0.279155 0.001800 NO RMS Displacement 0.061685 0.001200 NO Predicted change in Energy=-2.371633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.123468 -2.730352 0.085804 2 6 0 0.791356 -2.147154 0.192859 3 1 0 0.981918 -1.988134 1.253211 4 1 0 1.620035 -2.713955 -0.227357 5 6 0 0.668751 -0.817716 -0.527832 6 1 0 0.504703 -0.974216 -1.597747 7 6 0 -0.495930 0.012496 0.013868 8 1 0 -0.372791 0.186364 1.086383 9 6 0 -1.803951 -0.623452 -0.264730 10 1 0 -1.897729 -1.226284 -1.159689 11 6 0 -3.027641 -0.246888 0.478998 12 1 0 -3.531313 0.605062 0.005976 13 1 0 -2.799392 0.044965 1.505390 14 1 0 -3.746655 -1.066501 0.501619 15 8 0 1.892824 -0.105307 -0.533361 16 8 0 2.236752 0.207618 0.821226 17 1 0 1.769130 1.052040 0.897743 18 8 0 -0.581724 1.307633 -0.628542 19 8 0 0.344261 2.213268 0.005893 20 1 0 -0.276812 2.780514 0.473418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090177 0.000000 3 H 1.770765 1.089012 0.000000 4 H 1.771481 1.088372 1.768076 0.000000 5 C 2.159245 1.517180 2.154082 2.142650 0.000000 6 H 2.512559 2.159681 3.063286 2.479642 1.093673 7 C 2.768956 2.520562 2.778943 3.459629 1.529435 8 H 3.093632 2.756616 2.567394 3.756211 2.167644 9 C 2.717705 3.044121 3.453631 4.011892 2.494236 10 H 2.638461 3.147788 3.833389 3.931548 2.674508 11 C 3.841408 4.275235 4.439359 5.309073 3.873354 12 H 4.769148 5.127874 5.352524 6.132431 4.466519 13 H 4.108306 4.406994 4.300627 5.490482 4.111719 14 H 4.008589 4.675114 4.875829 5.660996 4.540648 15 O 3.367441 2.431001 2.750750 2.640662 1.416302 16 O 3.839681 2.833543 2.565647 3.164720 2.308656 17 H 4.306700 3.418735 3.160493 3.933293 2.595975 18 O 4.126210 3.807309 4.104637 4.602375 2.467982 19 O 4.966340 4.387269 4.428790 5.095049 3.094676 20 H 5.526609 5.049912 4.993243 5.854767 3.852771 6 7 8 9 10 6 H 0.000000 7 C 2.138263 0.000000 8 H 3.053113 1.093473 0.000000 9 C 2.688838 1.480866 2.128269 0.000000 10 H 2.455018 2.208360 3.060368 1.083121 0.000000 11 C 4.161651 2.587120 2.757690 1.480659 2.218381 12 H 4.621198 3.092693 3.364350 2.136893 2.716837 13 H 4.645991 2.744382 2.466567 2.137993 3.087348 14 H 4.742352 3.459675 3.646174 2.134874 2.490784 15 O 1.953151 2.453463 2.800296 3.742563 4.002145 16 O 3.201274 2.856125 2.623066 4.265824 4.803544 17 H 3.454267 2.644312 2.317932 4.114065 4.782222 18 O 2.706754 1.448250 2.059578 2.314149 2.904259 19 O 3.571758 2.355712 2.406234 3.568618 4.267976 20 H 4.358726 2.814449 2.667311 3.803157 4.620480 11 12 13 14 15 11 C 0.000000 12 H 1.096930 0.000000 13 H 1.091218 1.760017 0.000000 14 H 1.090531 1.756747 1.772067 0.000000 15 O 5.025524 5.496978 5.118200 5.813674 0.000000 16 O 5.295048 5.838936 5.085006 6.125903 1.432172 17 H 4.987142 5.393490 4.717503 5.921911 1.844671 18 O 3.102530 3.097789 3.326567 4.114677 2.851112 19 O 4.200705 4.195998 4.102753 5.266709 2.839829 20 H 4.090508 3.942445 3.861554 5.180746 3.748184 16 17 18 19 20 16 O 0.000000 17 H 0.968284 0.000000 18 O 3.354946 2.814496 0.000000 19 O 2.875574 2.043061 1.442265 0.000000 20 H 3.613692 2.711743 1.864582 0.962330 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 -0.071368 -2.733585 0.051750 2 6 0 0.831761 -2.134404 0.169332 3 1 0 1.017330 -1.987524 1.232317 4 1 0 1.672036 -2.678698 -0.257559 5 6 0 0.684614 -0.797010 -0.531781 6 1 0 0.525522 -0.940714 -1.604236 7 6 0 -0.496932 0.002287 0.019804 8 1 0 -0.379083 0.162521 1.095034 9 6 0 -1.791855 -0.654703 -0.270890 10 1 0 -1.872326 -1.245846 -1.174896 11 6 0 -3.023940 -0.313071 0.475841 12 1 0 -3.543238 0.535895 0.014495 13 1 0 -2.803212 -0.032161 1.506921 14 1 0 -3.726930 -1.146728 0.484811 15 8 0 1.894619 -0.060980 -0.524218 16 8 0 2.230017 0.238352 0.835570 17 1 0 1.745940 1.072309 0.923663 18 8 0 -0.606746 1.304938 -0.603470 19 8 0 0.300347 2.218822 0.046244 20 1 0 -0.332454 2.766885 0.520871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0533629 1.2837105 0.8998045 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.1746846435 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.1629750717 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.005086 0.001268 -0.009547 Ang= -1.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7553 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) = -497.835077488 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 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 0.000350174 -0.000138050 0.000088714 2 6 -0.000508569 -0.001412990 -0.000012460 3 1 -0.000091530 -0.000274022 -0.000204411 4 1 -0.000012701 -0.000219552 0.000226130 5 6 0.002028705 -0.000009959 -0.001764348 6 1 -0.000669381 -0.000043123 0.000150392 7 6 -0.002778292 0.002065712 -0.004383479 8 1 -0.000467286 -0.000274596 0.000535457 9 6 -0.001091333 -0.001527803 0.000607184 10 1 0.000137205 -0.000160403 0.000175011 11 6 -0.000248712 -0.000135847 -0.000113980 12 1 -0.000153982 0.000119095 0.000092189 13 1 -0.000074262 -0.000025988 0.000054646 14 1 -0.000215205 0.000247468 0.000111901 15 8 0.000674962 -0.000972209 0.004969590 16 8 -0.002829735 0.002038005 -0.005411360 17 1 0.003613040 0.002163908 0.001873030 18 8 0.005660448 0.000841676 0.003847653 19 8 -0.004996588 -0.003584000 -0.001399133 20 1 0.001673043 0.001302677 0.000557273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005660448 RMS 0.001946214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082130 RMS 0.001842271 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= -1.55D-03 DEPred=-2.37D-03 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3609D-01 Trust test= 6.53D-01 RLast= 2.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00370 0.00382 0.00791 0.00880 Eigenvalues --- 0.00883 0.00905 0.00949 0.01409 0.03904 Eigenvalues --- 0.04651 0.04727 0.05430 0.05614 0.05736 Eigenvalues --- 0.07164 0.07303 0.07496 0.08341 0.15163 Eigenvalues --- 0.15697 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.17281 0.17375 Eigenvalues --- 0.19312 0.20059 0.21735 0.22501 0.25107 Eigenvalues --- 0.28608 0.29851 0.31973 0.33296 0.33362 Eigenvalues --- 0.33811 0.33867 0.33982 0.34011 0.34149 Eigenvalues --- 0.34239 0.34303 0.34792 0.35164 0.36470 Eigenvalues --- 0.37273 0.42510 0.51269 0.52234 RFO step: Lambda=-3.92220849D-03 EMin= 2.44379213D-03 Quartic linear search produced a step of -0.23910. Iteration 1 RMS(Cart)= 0.09227056 RMS(Int)= 0.02369067 Iteration 2 RMS(Cart)= 0.03744797 RMS(Int)= 0.00412675 Iteration 3 RMS(Cart)= 0.00445071 RMS(Int)= 0.00004207 Iteration 4 RMS(Cart)= 0.00005618 RMS(Int)= 0.00002128 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00023 0.00258 -0.01402 -0.01144 2.04869 R2 2.05793 -0.00025 0.00248 -0.01358 -0.01110 2.04683 R3 2.05672 0.00002 0.00283 -0.01480 -0.01197 2.04476 R4 2.86705 0.00182 0.00535 -0.02309 -0.01774 2.84931 R5 2.06674 -0.00004 0.00233 -0.01229 -0.00996 2.05679 R6 2.89021 0.00135 0.00601 -0.02763 -0.02162 2.86860 R7 2.67642 0.00288 0.00593 -0.02549 -0.01956 2.65686 R8 2.06636 0.00043 0.00193 -0.00911 -0.00718 2.05918 R9 2.79843 0.00192 0.00469 -0.01994 -0.01525 2.78318 R10 2.73680 -0.00276 0.00602 -0.03753 -0.03150 2.70530 R11 2.04680 -0.00007 0.00249 -0.01319 -0.01070 2.03610 R12 2.79804 0.00069 0.00474 -0.02316 -0.01842 2.77962 R13 2.07290 0.00012 0.00303 -0.01558 -0.01254 2.06035 R14 2.06210 0.00003 0.00274 -0.01427 -0.01153 2.05058 R15 2.06081 -0.00004 0.00294 -0.01548 -0.01254 2.04826 R16 2.70641 -0.00224 0.01088 -0.06173 -0.05086 2.65555 R17 1.82979 0.00029 0.00513 -0.02647 -0.02134 1.80846 R18 2.72549 -0.00394 0.01258 -0.07466 -0.06208 2.66341 R19 1.81854 -0.00004 0.00542 -0.02852 -0.02310 1.79544 A1 1.89713 -0.00026 -0.00053 0.00161 0.00107 1.89820 A2 1.89908 -0.00033 -0.00102 0.00360 0.00258 1.90166 A3 1.93296 0.00030 0.00134 -0.00545 -0.00411 1.92885 A4 1.89520 -0.00028 -0.00114 0.00442 0.00329 1.89849 A5 1.92699 0.00021 0.00122 -0.00529 -0.00407 1.92292 A6 1.91183 0.00033 0.00002 0.00142 0.00144 1.91327 A7 1.92990 -0.00004 -0.00057 -0.00286 -0.00350 1.92640 A8 1.94867 -0.00105 0.00300 -0.01588 -0.01291 1.93576 A9 1.95279 0.00090 -0.00003 0.00888 0.00890 1.96169 A10 1.88593 0.00015 -0.00041 -0.00203 -0.00252 1.88340 A11 1.76991 -0.00084 -0.00330 0.00782 0.00453 1.77443 A12 1.96762 0.00090 0.00059 0.00586 0.00650 1.97412 A13 1.92618 0.00018 0.00018 -0.00612 -0.00598 1.92020 A14 1.95291 0.00056 0.00292 -0.00762 -0.00477 1.94814 A15 1.95351 -0.00152 -0.00090 0.00155 0.00062 1.95413 A16 1.93080 -0.00085 0.00019 -0.00588 -0.00572 1.92508 A17 1.87502 -0.00066 -0.00174 -0.00264 -0.00437 1.87064 A18 1.82169 0.00231 -0.00091 0.02215 0.02124 1.84292 A19 2.06115 -0.00010 -0.00050 0.00194 0.00144 2.06260 A20 2.12501 0.00004 0.00175 -0.00910 -0.00735 2.11765 A21 2.07719 0.00005 -0.00145 0.00762 0.00618 2.08337 A22 1.93949 0.00014 0.00139 -0.00657 -0.00518 1.93431 A23 1.94723 -0.00002 0.00091 -0.00491 -0.00401 1.94322 A24 1.94354 0.00044 0.00026 0.00091 0.00117 1.94472 A25 1.86913 -0.00013 -0.00074 0.00296 0.00221 1.87133 A26 1.86495 -0.00027 -0.00103 0.00419 0.00316 1.86811 A27 1.89591 -0.00020 -0.00096 0.00406 0.00310 1.89901 A28 1.88995 0.01108 0.00363 0.01619 0.01982 1.90977 A29 1.72067 0.00568 0.00123 0.02152 0.02275 1.74342 A30 1.90539 -0.00167 0.00196 -0.01553 -0.01357 1.89182 A31 1.74110 0.00395 0.00142 0.01205 0.01347 1.75457 D1 -1.06653 0.00005 -0.00115 0.01118 0.01001 -1.05652 D2 1.03387 -0.00049 -0.00004 -0.00393 -0.00395 1.02992 D3 -3.02549 0.00059 0.00320 -0.00173 0.00147 -3.02402 D4 3.11447 0.00004 -0.00219 0.01620 0.01399 3.12846 D5 -1.06832 -0.00050 -0.00108 0.00109 0.00003 -1.06828 D6 1.15551 0.00058 0.00217 0.00329 0.00545 1.16096 D7 1.02823 0.00005 -0.00155 0.01313 0.01156 1.03978 D8 3.12863 -0.00049 -0.00045 -0.00198 -0.00240 3.12622 D9 -0.93073 0.00059 0.00280 0.00022 0.00301 -0.92772 D10 1.00917 0.00025 -0.00606 -0.06043 -0.06650 0.94267 D11 -1.14893 0.00082 -0.00855 -0.04292 -0.05151 -1.20044 D12 3.09647 -0.00146 -0.00872 -0.06687 -0.07560 3.02087 D13 3.13514 -0.00036 -0.00514 -0.07535 -0.08047 3.05468 D14 0.97705 0.00021 -0.00763 -0.05785 -0.06548 0.91157 D15 -1.06074 -0.00207 -0.00780 -0.08179 -0.08957 -1.15031 D16 -1.20664 -0.00082 -0.00902 -0.06414 -0.07315 -1.27979 D17 2.91845 -0.00026 -0.01152 -0.04664 -0.05816 2.86029 D18 0.88066 -0.00254 -0.01168 -0.07059 -0.08225 0.79841 D19 -1.10693 -0.00190 -0.00721 -0.06088 -0.06811 -1.17504 D20 3.11908 -0.00177 -0.00472 -0.06585 -0.07057 3.04851 D21 1.10669 -0.00185 -0.00265 -0.07033 -0.07296 1.03373 D22 -0.53433 0.00016 -0.00152 0.00774 0.00622 -0.52812 D23 2.82212 0.00018 -0.00031 0.00430 0.00399 2.82611 D24 -2.68983 0.00014 -0.00402 0.02542 0.02139 -2.66844 D25 0.66663 0.00016 -0.00281 0.02198 0.01916 0.68579 D26 1.58152 0.00007 -0.00159 0.01931 0.01774 1.59926 D27 -1.34521 0.00009 -0.00038 0.01587 0.01551 -1.32970 D28 -1.43929 0.00092 0.00649 -0.01021 -0.00368 -1.44298 D29 0.67781 -0.00022 0.00502 -0.01860 -0.01358 0.66422 D30 2.72844 -0.00037 0.00402 -0.01572 -0.01174 2.71670 D31 1.52476 -0.00011 0.00025 -0.00604 -0.00579 1.51897 D32 -0.55991 -0.00004 -0.00037 -0.00209 -0.00247 -0.56238 D33 -2.68148 -0.00007 0.00004 -0.00451 -0.00446 -2.68595 D34 -1.40006 -0.00008 0.00135 -0.00881 -0.00745 -1.40751 D35 2.79846 0.00000 0.00073 -0.00486 -0.00414 2.79433 D36 0.67689 -0.00003 0.00114 -0.00727 -0.00613 0.67076 D37 -1.54322 -0.00614 -0.03859 -0.37542 -0.41401 -1.95723 D38 -1.89236 -0.00048 -0.01987 0.01873 -0.00114 -1.89350 Item Value Threshold Converged? Maximum Force 0.011082 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.582179 0.001800 NO RMS Displacement 0.116290 0.001200 NO Predicted change in Energy=-2.623310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.143851 -2.713974 0.142603 2 6 0 0.769286 -2.136332 0.231094 3 1 0 0.964141 -1.951370 1.280383 4 1 0 1.589498 -2.710298 -0.179546 5 6 0 0.642754 -0.830687 -0.512353 6 1 0 0.460056 -1.012876 -1.569733 7 6 0 -0.514972 -0.010171 0.026847 8 1 0 -0.411618 0.117934 1.104016 9 6 0 -1.813143 -0.628434 -0.291940 10 1 0 -1.891714 -1.209327 -1.195991 11 6 0 -3.036481 -0.256861 0.435361 12 1 0 -3.513307 0.608873 -0.024942 13 1 0 -2.818980 0.006059 1.465433 14 1 0 -3.762510 -1.061610 0.426004 15 8 0 1.853564 -0.117189 -0.551826 16 8 0 2.184876 0.313035 0.744279 17 1 0 2.077206 1.257816 0.636419 18 8 0 -0.559387 1.298293 -0.552266 19 8 0 0.341987 2.125284 0.147776 20 1 0 -0.265080 2.681837 0.621511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084121 0.000000 3 H 1.761747 1.083138 0.000000 4 H 1.763035 1.082040 1.760238 0.000000 5 C 2.143475 1.507792 2.138487 2.130734 0.000000 6 H 2.488078 2.144937 3.042702 2.467691 1.088404 7 C 2.731607 2.492307 2.743608 3.429588 1.517996 8 H 3.002618 2.690398 2.491152 3.694712 2.150403 9 C 2.706444 3.035829 3.454804 3.990584 2.474049 10 H 2.666613 3.158612 3.852138 3.924909 2.652218 11 C 3.806628 4.249470 4.426104 5.272300 3.842422 12 H 4.735252 5.093359 5.320363 6.089287 4.425239 13 H 4.037917 4.357646 4.263541 5.433160 4.073743 14 H 3.988147 4.661565 4.884964 5.632837 4.510010 15 O 3.348908 2.421893 2.740855 2.632971 1.405951 16 O 3.866234 2.875180 2.627763 3.216905 2.294639 17 H 4.577342 3.659944 3.457236 4.080391 2.781937 18 O 4.093140 3.765060 4.029895 4.563489 2.445258 19 O 4.863587 4.283795 4.276563 5.004626 3.043681 20 H 5.418378 4.943388 4.838564 5.758148 3.801004 6 7 8 9 10 6 H 0.000000 7 C 2.122537 0.000000 8 H 3.031086 1.089673 0.000000 9 C 2.635904 1.472794 2.114245 0.000000 10 H 2.389373 2.197436 3.040122 1.077459 0.000000 11 C 4.100943 2.566271 2.734497 1.470914 2.208844 12 H 4.561147 3.062011 3.337070 2.119616 2.703104 13 H 4.582853 2.716293 2.436910 2.121944 3.069228 14 H 4.670697 3.436765 3.616559 2.122055 2.480437 15 O 1.944287 2.440549 2.815697 3.711288 3.954090 16 O 3.176114 2.812179 2.628547 4.236068 4.764539 17 H 3.555042 2.949366 2.777089 4.422059 5.019647 18 O 2.723235 1.431581 2.039204 2.313429 2.911638 19 O 3.579362 2.304164 2.347716 3.524330 4.232584 20 H 4.356406 2.768209 2.613021 3.766801 4.592430 11 12 13 14 15 11 C 0.000000 12 H 1.090292 0.000000 13 H 1.085118 1.751197 0.000000 14 H 1.083895 1.748132 1.763683 0.000000 15 O 4.990650 5.441330 5.090894 5.778267 0.000000 16 O 5.261443 5.757475 5.064867 6.112475 1.405258 17 H 5.337084 5.666777 5.121211 6.286994 1.831006 18 O 3.087054 3.078801 3.293439 4.097091 2.797485 19 O 4.143834 4.146399 4.027288 5.203902 2.793385 20 H 4.043669 3.907181 3.793996 5.126757 3.701340 16 17 18 19 20 16 O 0.000000 17 H 0.956994 0.000000 18 O 3.191041 2.892444 0.000000 19 O 2.652603 2.000565 1.409414 0.000000 20 H 3.410070 2.741233 1.838086 0.950107 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 -0.196105 -2.703789 0.194478 2 6 0 0.730120 -2.145981 0.273700 3 1 0 0.926452 -1.943534 1.319480 4 1 0 1.537709 -2.747563 -0.122164 5 6 0 0.636318 -0.853710 -0.497450 6 1 0 0.452227 -1.053843 -1.551338 7 6 0 -0.503239 0.004927 0.020685 8 1 0 -0.399794 0.153281 1.095244 9 6 0 -1.814728 -0.589314 -0.289150 10 1 0 -1.904508 -1.187157 -1.181026 11 6 0 -3.030938 -0.173887 0.426280 12 1 0 -3.486040 0.692882 -0.053649 13 1 0 -2.810083 0.105543 1.451278 14 1 0 -3.775661 -0.961406 0.431546 15 8 0 1.863671 -0.169795 -0.548074 16 8 0 2.201527 0.279803 0.739740 17 1 0 2.116390 1.224361 0.611686 18 8 0 -0.515321 1.301558 -0.585965 19 8 0 0.403365 2.121776 0.099387 20 1 0 -0.191717 2.702286 0.559374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1341380 1.3092267 0.9175482 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 514.9210054080 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 = 514.9093877733 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.49D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.011715 0.000176 0.019717 Ang= 2.63 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) = -497.831606059 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002900132 -0.002636811 0.000151039 2 6 0.001214934 -0.001715025 0.000174303 3 1 0.000856264 -0.000030035 0.004287905 4 1 0.003127444 -0.003012115 -0.001055506 5 6 -0.000583645 0.000408678 -0.001032222 6 1 0.000023285 -0.000590679 -0.003497827 7 6 -0.002338499 -0.000651863 0.000351378 8 1 0.000703462 0.000239132 0.002976726 9 6 -0.000612449 -0.002645083 -0.000438000 10 1 -0.000700504 -0.002478925 -0.003152812 11 6 -0.000966615 -0.000302496 -0.000068300 12 1 -0.002747094 0.003680034 -0.001266843 13 1 0.000201837 0.001062681 0.004051491 14 1 -0.003577236 -0.002757424 0.000281673 15 8 0.002712937 -0.001487812 -0.012722862 16 8 0.011797257 -0.007436680 0.012308969 17 1 -0.004633494 0.005824948 0.001813361 18 8 -0.004705625 -0.002776114 -0.006769911 19 8 0.008391053 0.008444532 -0.003318530 20 1 -0.005263181 0.008861056 0.006925970 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722862 RMS 0.004345807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026034168 RMS 0.005567530 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.47D-03 DEPred=-2.62D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 5.00D-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 -0.74068. Iteration 1 RMS(Cart)= 0.06867276 RMS(Int)= 0.01310371 Iteration 2 RMS(Cart)= 0.02270552 RMS(Int)= 0.00135476 Iteration 3 RMS(Cart)= 0.00131775 RMS(Int)= 0.00000446 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000413 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04869 0.00384 0.00848 0.00000 0.00848 2.05717 R2 2.04683 0.00430 0.00822 0.00000 0.00822 2.05506 R3 2.04476 0.00437 0.00886 0.00000 0.00886 2.05362 R4 2.84931 0.00835 0.01314 0.00000 0.01314 2.86245 R5 2.05679 0.00349 0.00738 0.00000 0.00738 2.06416 R6 2.86860 0.01448 0.01601 0.00000 0.01601 2.88461 R7 2.65686 0.00689 0.01449 0.00000 0.01449 2.67135 R8 2.05918 0.00304 0.00532 0.00000 0.00532 2.06450 R9 2.78318 0.00898 0.01130 0.00000 0.01130 2.79448 R10 2.70530 0.01461 0.02333 0.00000 0.02333 2.72863 R11 2.03610 0.00403 0.00792 0.00000 0.00792 2.04403 R12 2.77962 0.00780 0.01364 0.00000 0.01364 2.79327 R13 2.06035 0.00466 0.00929 0.00000 0.00929 2.06964 R14 2.05058 0.00414 0.00854 0.00000 0.00854 2.05911 R15 2.04826 0.00444 0.00929 0.00000 0.00929 2.05755 R16 2.65555 0.01422 0.03767 0.00000 0.03767 2.69322 R17 1.80846 0.00607 0.01580 0.00000 0.01580 1.82426 R18 2.66341 0.01395 0.04598 0.00000 0.04598 2.70939 R19 1.79544 0.01201 0.01711 0.00000 0.01711 1.81255 A1 1.89820 -0.00081 -0.00079 0.00000 -0.00079 1.89741 A2 1.90166 -0.00091 -0.00191 0.00000 -0.00191 1.89975 A3 1.92885 0.00081 0.00304 0.00000 0.00304 1.93190 A4 1.89849 -0.00088 -0.00243 0.00000 -0.00243 1.89606 A5 1.92292 0.00073 0.00302 0.00000 0.00302 1.92593 A6 1.91327 0.00100 -0.00107 0.00000 -0.00107 1.91220 A7 1.92640 0.00092 0.00259 0.00000 0.00261 1.92901 A8 1.93576 0.00298 0.00956 0.00000 0.00957 1.94533 A9 1.96169 -0.00739 -0.00659 0.00000 -0.00660 1.95510 A10 1.88340 -0.00418 0.00187 0.00000 0.00189 1.88529 A11 1.77443 0.00114 -0.00335 0.00000 -0.00335 1.77108 A12 1.97412 0.00632 -0.00481 0.00000 -0.00482 1.96930 A13 1.92020 0.00011 0.00443 0.00000 0.00444 1.92464 A14 1.94814 -0.00271 0.00353 0.00000 0.00355 1.95169 A15 1.95413 0.00626 -0.00046 0.00000 -0.00045 1.95367 A16 1.92508 0.00052 0.00424 0.00000 0.00424 1.92933 A17 1.87064 0.00069 0.00324 0.00000 0.00324 1.87388 A18 1.84292 -0.00488 -0.01573 0.00000 -0.01573 1.82719 A19 2.06260 -0.00016 -0.00107 0.00000 -0.00107 2.06153 A20 2.11765 0.00128 0.00545 0.00000 0.00545 2.12310 A21 2.08337 -0.00111 -0.00458 0.00000 -0.00458 2.07879 A22 1.93431 0.00110 0.00384 0.00000 0.00384 1.93815 A23 1.94322 0.00048 0.00297 0.00000 0.00297 1.94619 A24 1.94472 0.00083 -0.00087 0.00000 -0.00087 1.94385 A25 1.87133 -0.00082 -0.00164 0.00000 -0.00163 1.86970 A26 1.86811 -0.00099 -0.00234 0.00000 -0.00234 1.86577 A27 1.89901 -0.00074 -0.00230 0.00000 -0.00230 1.89671 A28 1.90977 -0.00157 -0.01468 0.00000 -0.01468 1.89509 A29 1.74342 0.00243 -0.01685 0.00000 -0.01685 1.72657 A30 1.89182 0.02603 0.01005 0.00000 0.01005 1.90187 A31 1.75457 0.00563 -0.00998 0.00000 -0.00998 1.74459 D1 -1.05652 0.00010 -0.00742 0.00000 -0.00741 -1.06393 D2 1.02992 -0.00261 0.00292 0.00000 0.00292 1.03284 D3 -3.02402 0.00241 -0.00109 0.00000 -0.00109 -3.02511 D4 3.12846 0.00012 -0.01036 0.00000 -0.01036 3.11810 D5 -1.06828 -0.00259 -0.00002 0.00000 -0.00003 -1.06831 D6 1.16096 0.00242 -0.00404 0.00000 -0.00403 1.15692 D7 1.03978 0.00012 -0.00856 0.00000 -0.00856 1.03123 D8 3.12622 -0.00259 0.00178 0.00000 0.00177 3.12800 D9 -0.92772 0.00243 -0.00223 0.00000 -0.00223 -0.92995 D10 0.94267 -0.00078 0.04925 0.00000 0.04926 0.99193 D11 -1.20044 0.00034 0.03815 0.00000 0.03816 -1.16228 D12 3.02087 0.00417 0.05599 0.00000 0.05600 3.07686 D13 3.05468 -0.00052 0.05960 0.00000 0.05960 3.11427 D14 0.91157 0.00060 0.04850 0.00000 0.04850 0.96007 D15 -1.15031 0.00443 0.06634 0.00000 0.06634 -1.08397 D16 -1.27979 0.00166 0.05418 0.00000 0.05418 -1.22561 D17 2.86029 0.00278 0.04308 0.00000 0.04308 2.90337 D18 0.79841 0.00662 0.06092 0.00000 0.06092 0.85933 D19 -1.17504 0.00581 0.05045 0.00000 0.05045 -1.12459 D20 3.04851 0.00743 0.05227 0.00000 0.05227 3.10078 D21 1.03373 0.00894 0.05404 0.00000 0.05404 1.08776 D22 -0.52812 -0.00132 -0.00461 0.00000 -0.00461 -0.53272 D23 2.82611 -0.00125 -0.00295 0.00000 -0.00295 2.82316 D24 -2.66844 0.00005 -0.01585 0.00000 -0.01584 -2.68428 D25 0.68579 0.00011 -0.01419 0.00000 -0.01419 0.67160 D26 1.59926 0.00164 -0.01314 0.00000 -0.01314 1.58612 D27 -1.32970 0.00170 -0.01149 0.00000 -0.01149 -1.34119 D28 -1.44298 -0.00453 0.00273 0.00000 0.00272 -1.44026 D29 0.66422 -0.00019 0.01006 0.00000 0.01006 0.67428 D30 2.71670 -0.00167 0.00869 0.00000 0.00870 2.72540 D31 1.51897 -0.00006 0.00429 0.00000 0.00428 1.52325 D32 -0.56238 -0.00007 0.00183 0.00000 0.00183 -0.56055 D33 -2.68595 -0.00003 0.00331 0.00000 0.00331 -2.68264 D34 -1.40751 -0.00011 0.00552 0.00000 0.00552 -1.40199 D35 2.79433 -0.00012 0.00306 0.00000 0.00307 2.79739 D36 0.67076 -0.00008 0.00454 0.00000 0.00454 0.67530 D37 -1.95723 0.00798 0.30665 0.00000 0.30665 -1.65058 D38 -1.89350 -0.00082 0.00084 0.00000 0.00084 -1.89266 Item Value Threshold Converged? Maximum Force 0.026034 0.000450 NO RMS Force 0.005568 0.000300 NO Maximum Displacement 0.438424 0.001800 NO RMS Displacement 0.085403 0.001200 NO Predicted change in Energy=-2.189747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.129098 -2.727194 0.100078 2 6 0 0.785487 -2.145615 0.201871 3 1 0 0.977791 -1.980027 1.259335 4 1 0 1.611608 -2.714417 -0.216424 5 6 0 0.661761 -0.822174 -0.524524 6 1 0 0.492225 -0.985177 -1.591212 7 6 0 -0.500668 0.005683 0.017250 8 1 0 -0.382012 0.167508 1.091150 9 6 0 -1.806502 -0.625459 -0.271242 10 1 0 -1.896950 -1.222462 -1.168671 11 6 0 -3.029665 -0.250065 0.468912 12 1 0 -3.526429 0.605696 -0.000534 13 1 0 -2.803575 0.034099 1.496259 14 1 0 -3.750737 -1.065755 0.483474 15 8 0 1.882578 -0.109646 -0.539450 16 8 0 2.224122 0.234194 0.800809 17 1 0 1.845202 1.121628 0.828963 18 8 0 -0.575593 1.304746 -0.608648 19 8 0 0.344913 2.189889 0.043133 20 1 0 -0.272133 2.754550 0.512601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088606 0.000000 3 H 1.768429 1.087489 0.000000 4 H 1.769292 1.086730 1.766046 0.000000 5 C 2.155154 1.514745 2.150036 2.139561 0.000000 6 H 2.506218 2.155867 3.057960 2.476557 1.092307 7 C 2.759265 2.513237 2.769777 3.451849 1.526469 8 H 3.070096 2.739417 2.547402 3.740289 2.163177 9 C 2.714563 3.041894 3.453956 4.006274 2.489010 10 H 2.645609 3.150566 3.838393 3.929719 2.668737 11 C 3.832166 4.268466 4.435903 5.299446 3.865339 12 H 4.760267 5.118916 5.344271 6.121208 4.455818 13 H 4.089852 4.394082 4.290870 5.475533 4.101868 14 H 4.002955 4.671481 4.878200 5.653556 4.532718 15 O 3.362647 2.428648 2.748199 2.638674 1.413617 16 O 3.846881 2.844624 2.581930 3.178717 2.305080 17 H 4.386635 3.491577 3.249290 3.982793 2.647797 18 O 4.118033 3.796639 4.085597 4.592533 2.462094 19 O 4.940207 4.360722 4.389520 5.071894 3.081420 20 H 5.499105 5.022622 4.953397 5.830056 3.839367 6 7 8 9 10 6 H 0.000000 7 C 2.134195 0.000000 8 H 3.047628 1.092487 0.000000 9 C 2.675044 1.478773 2.124636 0.000000 10 H 2.437828 2.205528 3.055135 1.081653 0.000000 11 C 4.145866 2.581711 2.751656 1.478132 2.215914 12 H 4.605509 3.084731 3.357252 2.132411 2.713284 13 H 4.629654 2.737089 2.458836 2.133830 3.082656 14 H 4.723721 3.453736 3.638477 2.131550 2.488105 15 O 1.950856 2.450118 2.804290 3.734610 3.989877 16 O 3.195011 2.844410 2.623105 4.258430 4.794157 17 H 3.482301 2.721639 2.437123 4.194962 4.846546 18 O 2.710980 1.443927 2.054288 2.314017 2.906268 19 O 3.574049 2.342314 2.390981 3.557191 4.258939 20 H 4.358421 2.802476 2.653221 3.793832 4.613386 11 12 13 14 15 11 C 0.000000 12 H 1.095208 0.000000 13 H 1.089636 1.757734 0.000000 14 H 1.088810 1.754516 1.769895 0.000000 15 O 5.016637 5.482655 5.111243 5.804719 0.000000 16 O 5.286487 5.817990 5.079510 6.122868 1.425193 17 H 5.076958 5.459732 4.820698 6.018185 1.841192 18 O 3.098555 3.092881 3.317994 4.110176 2.836882 19 O 4.185982 4.183165 4.083134 5.250474 2.826956 20 H 4.078431 3.933360 3.844038 5.166843 3.735400 16 17 18 19 20 16 O 0.000000 17 H 0.965356 0.000000 18 O 3.312259 2.821437 0.000000 19 O 2.816069 2.002393 1.433746 0.000000 20 H 3.559010 2.692514 1.857746 0.959161 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 -0.106233 -2.727399 0.090778 2 6 0 0.803606 -2.139328 0.197686 3 1 0 0.991931 -1.977289 1.256416 4 1 0 1.635128 -2.699805 -0.221145 5 6 0 0.671600 -0.813444 -0.522772 6 1 0 0.506047 -0.972681 -1.590653 7 6 0 -0.498519 0.002919 0.019888 8 1 0 -0.383853 0.160553 1.094845 9 6 0 -1.798737 -0.636820 -0.274965 10 1 0 -1.882313 -1.230237 -1.175434 11 6 0 -3.026628 -0.274308 0.463778 12 1 0 -3.528734 0.579844 -0.002909 13 1 0 -2.805350 0.006705 1.493038 14 1 0 -3.741465 -1.095550 0.472619 15 8 0 1.886957 -0.091535 -0.531168 16 8 0 2.222428 0.248550 0.811581 17 1 0 1.836648 1.132916 0.842941 18 8 0 -0.581794 1.304323 -0.600063 19 8 0 0.330233 2.193382 0.058275 20 1 0 -0.292321 2.751074 0.528802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0738398 1.2905799 0.9044067 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6673740653 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6556707670 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003434 0.000036 0.005472 Ang= 0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.008305 -0.000148 -0.014257 Ang= -1.89 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) = -497.835646385 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000481668 -0.000793475 0.000100340 2 6 -0.000073512 -0.001420361 0.000027549 3 1 0.000146354 -0.000197165 0.000954225 4 1 0.000788168 -0.000931094 -0.000125470 5 6 0.001256290 0.000143704 -0.001495260 6 1 -0.000484548 -0.000185491 -0.000812799 7 6 -0.002596562 0.001208199 -0.002893596 8 1 0.000039802 -0.000113967 0.001087908 9 6 -0.000984142 -0.001760622 0.000287567 10 1 -0.000094964 -0.000777451 -0.000664158 11 6 -0.000415423 -0.000186543 -0.000105998 12 1 -0.000841091 0.001016257 -0.000263362 13 1 0.000007133 0.000268758 0.001072884 14 1 -0.001067800 -0.000525595 0.000180446 15 8 0.001189710 -0.000791882 0.000929209 16 8 0.001439260 -0.000203875 -0.001581776 17 1 0.000262630 0.002763778 0.001993451 18 8 0.003234961 -0.000052641 0.001371926 19 8 -0.001358535 -0.000592941 -0.002302753 20 1 0.000033935 0.003132405 0.002239667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234961 RMS 0.001236223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006403571 RMS 0.001509283 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 --- 0.00257 0.00371 0.00382 0.00877 0.00878 Eigenvalues --- 0.00883 0.00947 0.01048 0.03304 0.03935 Eigenvalues --- 0.04655 0.04735 0.05618 0.05737 0.05885 Eigenvalues --- 0.07169 0.07313 0.07464 0.08311 0.14794 Eigenvalues --- 0.15688 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16106 0.17289 0.17846 Eigenvalues --- 0.19570 0.20610 0.22021 0.23585 0.28381 Eigenvalues --- 0.29697 0.31205 0.32326 0.33295 0.33364 Eigenvalues --- 0.33820 0.33916 0.33988 0.34022 0.34160 Eigenvalues --- 0.34263 0.34300 0.34913 0.35812 0.37017 Eigenvalues --- 0.38487 0.42045 0.51795 0.52988 RFO step: Lambda=-8.08314772D-04 EMin= 2.57291655D-03 Quartic linear search produced a step of 0.02441. Iteration 1 RMS(Cart)= 0.04186645 RMS(Int)= 0.00085388 Iteration 2 RMS(Cart)= 0.00093015 RMS(Int)= 0.00001484 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 0.00082 -0.00007 0.00126 0.00118 2.05835 R2 2.05506 0.00093 -0.00007 0.00160 0.00153 2.05658 R3 2.05362 0.00113 -0.00008 0.00200 0.00192 2.05554 R4 2.86245 0.00341 -0.00011 0.00865 0.00854 2.87099 R5 2.06416 0.00090 -0.00006 0.00157 0.00151 2.06567 R6 2.88461 0.00395 -0.00014 0.01119 0.01105 2.89566 R7 2.67135 0.00337 -0.00012 0.00523 0.00511 2.67646 R8 2.06450 0.00106 -0.00005 0.00215 0.00210 2.06660 R9 2.79448 0.00374 -0.00010 0.00862 0.00852 2.80300 R10 2.72863 0.00157 -0.00020 0.00205 0.00185 2.73048 R11 2.04403 0.00099 -0.00007 0.00169 0.00162 2.04565 R12 2.79327 0.00250 -0.00012 0.00516 0.00505 2.79831 R13 2.06964 0.00129 -0.00008 0.00244 0.00236 2.07201 R14 2.05911 0.00108 -0.00007 0.00191 0.00184 2.06096 R15 2.05755 0.00110 -0.00008 0.00190 0.00182 2.05938 R16 2.69322 0.00142 -0.00032 -0.00049 -0.00081 2.69241 R17 1.82426 0.00250 -0.00014 0.00227 0.00214 1.82640 R18 2.70939 0.00069 -0.00039 -0.00300 -0.00340 2.70599 R19 1.81255 0.00292 -0.00015 0.00313 0.00298 1.81553 A1 1.89741 -0.00039 0.00001 -0.00207 -0.00206 1.89535 A2 1.89975 -0.00048 0.00002 -0.00232 -0.00230 1.89744 A3 1.93190 0.00046 -0.00003 0.00211 0.00208 1.93398 A4 1.89606 -0.00041 0.00002 -0.00197 -0.00195 1.89410 A5 1.92593 0.00029 -0.00003 0.00118 0.00115 1.92708 A6 1.91220 0.00050 0.00001 0.00291 0.00291 1.91512 A7 1.92901 -0.00010 -0.00002 -0.00552 -0.00555 1.92346 A8 1.94533 0.00040 -0.00008 0.00362 0.00348 1.94881 A9 1.95510 -0.00044 0.00006 0.00164 0.00162 1.95671 A10 1.88529 -0.00058 -0.00002 -0.00875 -0.00875 1.87654 A11 1.77108 -0.00012 0.00003 -0.00265 -0.00258 1.76850 A12 1.96930 0.00076 0.00004 0.01014 0.01015 1.97945 A13 1.92464 -0.00009 -0.00004 -0.00404 -0.00409 1.92055 A14 1.95169 0.00038 -0.00003 0.00217 0.00211 1.95380 A15 1.95367 -0.00042 0.00000 0.00253 0.00250 1.95617 A16 1.92933 -0.00053 -0.00004 -0.00634 -0.00637 1.92296 A17 1.87388 -0.00020 -0.00003 -0.00246 -0.00247 1.87141 A18 1.82719 0.00087 0.00013 0.00843 0.00854 1.83573 A19 2.06153 -0.00011 0.00001 -0.00022 -0.00021 2.06132 A20 2.12310 0.00037 -0.00005 0.00079 0.00074 2.12384 A21 2.07879 -0.00026 0.00004 -0.00078 -0.00074 2.07806 A22 1.93815 0.00039 -0.00003 0.00171 0.00168 1.93983 A23 1.94619 0.00010 -0.00003 0.00015 0.00012 1.94631 A24 1.94385 0.00054 0.00001 0.00312 0.00313 1.94698 A25 1.86970 -0.00030 0.00001 -0.00170 -0.00169 1.86802 A26 1.86577 -0.00046 0.00002 -0.00206 -0.00204 1.86373 A27 1.89671 -0.00034 0.00002 -0.00155 -0.00153 1.89518 A28 1.89509 0.00640 0.00013 0.02167 0.02180 1.91689 A29 1.72657 0.00410 0.00014 0.02302 0.02316 1.74973 A30 1.90187 0.00480 -0.00009 0.01877 0.01868 1.92055 A31 1.74459 0.00454 0.00009 0.02549 0.02557 1.77016 D1 -1.06393 0.00005 0.00006 0.00620 0.00627 -1.05767 D2 1.03284 -0.00049 -0.00003 -0.00615 -0.00617 1.02667 D3 -3.02511 0.00051 0.00001 0.01176 0.01177 -3.01334 D4 3.11810 0.00004 0.00009 0.00664 0.00673 3.12483 D5 -1.06831 -0.00049 0.00000 -0.00571 -0.00570 -1.07402 D6 1.15692 0.00051 0.00003 0.01220 0.01224 1.16916 D7 1.03123 0.00006 0.00007 0.00652 0.00660 1.03782 D8 3.12800 -0.00048 -0.00002 -0.00583 -0.00584 3.12216 D9 -0.92995 0.00052 0.00002 0.01208 0.01210 -0.91785 D10 0.99193 0.00017 -0.00042 0.03306 0.03266 1.02458 D11 -1.16228 0.00065 -0.00033 0.04262 0.04231 -1.11997 D12 3.07686 -0.00042 -0.00048 0.02890 0.02843 3.10530 D13 3.11427 -0.00009 -0.00051 0.02267 0.02217 3.13645 D14 0.96007 0.00039 -0.00041 0.03223 0.03182 0.99189 D15 -1.08397 -0.00068 -0.00057 0.01851 0.01795 -1.06602 D16 -1.22561 -0.00018 -0.00046 0.01964 0.01915 -1.20646 D17 2.90337 0.00030 -0.00037 0.02919 0.02880 2.93217 D18 0.85933 -0.00077 -0.00052 0.01547 0.01493 0.87425 D19 -1.12459 -0.00034 -0.00043 0.01675 0.01630 -1.10829 D20 3.10078 0.00004 -0.00045 0.02396 0.02351 3.12430 D21 1.08776 0.00047 -0.00046 0.03134 0.03089 1.11865 D22 -0.53272 -0.00004 0.00004 0.00717 0.00720 -0.52552 D23 2.82316 -0.00001 0.00003 0.00838 0.00840 2.83156 D24 -2.68428 0.00020 0.00014 0.01544 0.01556 -2.66872 D25 0.67160 0.00022 0.00012 0.01665 0.01676 0.68836 D26 1.58612 0.00021 0.00011 0.01672 0.01685 1.60297 D27 -1.34119 0.00024 0.00010 0.01794 0.01805 -1.32314 D28 -1.44026 0.00040 -0.00002 -0.00954 -0.00955 -1.44980 D29 0.67428 -0.00011 -0.00009 -0.01463 -0.01471 0.65957 D30 2.72540 -0.00038 -0.00007 -0.01888 -0.01897 2.70643 D31 1.52325 -0.00009 -0.00004 -0.00691 -0.00695 1.51630 D32 -0.56055 -0.00004 -0.00002 -0.00601 -0.00602 -0.56657 D33 -2.68264 -0.00005 -0.00003 -0.00632 -0.00634 -2.68899 D34 -1.40199 -0.00008 -0.00005 -0.00575 -0.00580 -1.40779 D35 2.79739 -0.00003 -0.00003 -0.00485 -0.00487 2.79252 D36 0.67530 -0.00004 -0.00004 -0.00516 -0.00520 0.67010 D37 -1.65058 -0.00116 -0.00262 -0.06905 -0.07167 -1.72225 D38 -1.89266 -0.00030 -0.00001 -0.04066 -0.04067 -1.93333 Item Value Threshold Converged? Maximum Force 0.006404 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.241042 0.001800 NO RMS Displacement 0.042025 0.001200 NO Predicted change in Energy=-4.131448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.138198 -2.733385 0.062832 2 6 0 0.776911 -2.155756 0.186719 3 1 0 0.955252 -2.012062 1.250644 4 1 0 1.606660 -2.722915 -0.229265 5 6 0 0.668068 -0.814365 -0.518255 6 1 0 0.505981 -0.962663 -1.589054 7 6 0 -0.506777 0.011635 0.016024 8 1 0 -0.388384 0.180549 1.089994 9 6 0 -1.811555 -0.638041 -0.258933 10 1 0 -1.897362 -1.255418 -1.143985 11 6 0 -3.040526 -0.255621 0.473300 12 1 0 -3.542181 0.590659 -0.010822 13 1 0 -2.818122 0.047966 1.496922 14 1 0 -3.760210 -1.073444 0.502147 15 8 0 1.897154 -0.110579 -0.517790 16 8 0 2.274770 0.201708 0.820058 17 1 0 1.972756 1.118177 0.874568 18 8 0 -0.589790 1.309036 -0.614550 19 8 0 0.302784 2.225378 0.028962 20 1 0 -0.314905 2.819142 0.463613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089233 0.000000 3 H 1.768287 1.088297 0.000000 4 H 1.769169 1.087748 1.766288 0.000000 5 C 2.161102 1.519264 2.155448 2.146399 0.000000 6 H 2.505823 2.156443 3.060551 2.481735 1.093104 7 C 2.770050 2.524793 2.785170 3.464758 1.532316 8 H 3.099784 2.762632 2.576569 3.761748 2.166197 9 C 2.700763 3.033517 3.438311 4.003970 2.499374 10 H 2.595275 3.119795 3.800549 3.907484 2.677218 11 C 3.838138 4.273812 4.433463 5.308246 3.879310 12 H 4.758339 5.122146 5.347183 6.126831 4.467413 13 H 4.120014 4.415573 4.306126 5.498745 4.118018 14 H 4.008412 4.675079 4.865885 5.662067 4.551701 15 O 3.370295 2.435986 2.762278 2.644226 1.416322 16 O 3.874348 2.863972 2.612912 3.178186 2.324861 17 H 4.466494 3.552719 3.312875 4.013285 2.716042 18 O 4.123584 3.809815 4.110450 4.607544 2.469881 19 O 4.978447 4.409537 4.458040 5.123707 3.110132 20 H 5.569776 5.100818 5.057001 5.906512 3.890074 6 7 8 9 10 6 H 0.000000 7 C 2.133357 0.000000 8 H 3.046986 1.093600 0.000000 9 C 2.691760 1.483282 2.124879 0.000000 10 H 2.461676 2.210152 3.054452 1.082512 0.000000 11 C 4.163042 2.588515 2.757610 1.480804 2.218564 12 H 4.614243 3.090253 3.365475 2.136897 2.719832 13 H 4.646965 2.745304 2.467143 2.137010 3.085611 14 H 4.752449 3.463890 3.645170 2.136837 2.492602 15 O 1.951671 2.465518 2.809521 3.754963 4.012621 16 O 3.207522 2.901656 2.676883 4.308997 4.836049 17 H 3.542705 2.847739 2.549615 4.323209 4.968533 18 O 2.703884 1.444909 2.054147 2.326001 2.926853 19 O 3.580904 2.357162 2.405167 3.571062 4.281634 20 H 4.380565 2.849429 2.712919 3.835903 4.657315 11 12 13 14 15 11 C 0.000000 12 H 1.096459 0.000000 13 H 1.090611 1.758429 0.000000 14 H 1.089776 1.754968 1.770499 0.000000 15 O 5.038251 5.507732 5.130110 5.828648 0.000000 16 O 5.346191 5.888851 5.139974 6.176411 1.424765 17 H 5.213572 5.610411 4.948250 6.148885 1.858552 18 O 3.104460 3.097929 3.318746 4.120046 2.865233 19 O 4.186945 4.178234 4.078735 5.254907 2.880564 20 H 4.108926 3.950510 3.874692 5.198445 3.799950 16 17 18 19 20 16 O 0.000000 17 H 0.966488 0.000000 18 O 3.389688 2.969940 0.000000 19 O 2.934247 2.174799 1.431950 0.000000 20 H 3.699248 2.880202 1.875745 0.960738 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 -0.084810 -2.734332 0.040543 2 6 0 0.819695 -2.141069 0.168367 3 1 0 0.996828 -2.003407 1.233290 4 1 0 1.659157 -2.689216 -0.253573 5 6 0 0.685237 -0.795808 -0.524712 6 1 0 0.524429 -0.937714 -1.596570 7 6 0 -0.503860 0.003747 0.018201 8 1 0 -0.387114 0.165432 1.093463 9 6 0 -1.796850 -0.667400 -0.260843 10 1 0 -1.872510 -1.278506 -1.151157 11 6 0 -3.031634 -0.314057 0.476202 12 1 0 -3.549430 0.527043 0.000113 13 1 0 -2.813440 -0.015373 1.502170 14 1 0 -3.736120 -1.145202 0.498768 15 8 0 1.901175 -0.069560 -0.519585 16 8 0 2.274827 0.237936 0.820484 17 1 0 1.956090 1.148183 0.883377 18 8 0 -0.611580 1.304852 -0.600897 19 8 0 0.264881 2.231811 0.049522 20 1 0 -0.363022 2.810296 0.490101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0432824 1.2705579 0.8887128 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 507.4792787673 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 = 507.4676319233 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002165 -0.001640 -0.005885 Ang= -0.74 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) = -497.835648637 A.U. after 13 cycles NFock= 13 Conv=0.64D-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 -0.000160971 -0.000183493 0.000020108 2 6 0.000202338 0.000212710 0.000168412 3 1 0.000026430 -0.000086952 0.000588460 4 1 0.000417713 -0.000160643 -0.000145470 5 6 -0.000524162 0.000014781 0.000042582 6 1 0.000426411 0.000124536 -0.000460664 7 6 0.000361902 0.001573366 0.000541202 8 1 0.000425736 0.000032662 0.000702091 9 6 0.000223966 -0.000106123 -0.000111688 10 1 -0.000067379 -0.000422791 -0.000226754 11 6 0.000079275 0.000172448 -0.000233550 12 1 -0.000204052 0.000425471 -0.000088013 13 1 0.000054512 0.000117035 0.000468350 14 1 -0.000281633 -0.000318838 -0.000023207 15 8 0.000056448 0.000630950 -0.000752966 16 8 -0.001491064 0.000268666 -0.000187007 17 1 -0.000889885 0.000005124 -0.000460950 18 8 0.000434493 0.000680490 0.000047099 19 8 0.002455226 -0.003114386 -0.000310519 20 1 -0.001545306 0.000134986 0.000422484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114386 RMS 0.000700290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006195714 RMS 0.001308618 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 4 5 DE= -2.25D-06 DEPred=-4.13D-04 R= 5.45D-03 Trust test= 5.45D-03 RLast= 1.45D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00378 0.00381 0.00833 0.00883 Eigenvalues --- 0.00912 0.00948 0.01194 0.03172 0.04082 Eigenvalues --- 0.04716 0.04854 0.05599 0.05713 0.06114 Eigenvalues --- 0.07151 0.07290 0.07459 0.08340 0.13730 Eigenvalues --- 0.15684 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16028 0.16046 0.17499 0.19036 Eigenvalues --- 0.19996 0.20748 0.22015 0.27286 0.28143 Eigenvalues --- 0.29806 0.31639 0.33263 0.33309 0.33435 Eigenvalues --- 0.33829 0.33968 0.34002 0.34105 0.34181 Eigenvalues --- 0.34293 0.34646 0.35140 0.35835 0.37204 Eigenvalues --- 0.41655 0.46371 0.51453 0.52951 RFO step: Lambda=-5.10871859D-04 EMin= 3.27901309D-03 Quartic linear search produced a step of -0.51032. Iteration 1 RMS(Cart)= 0.06877139 RMS(Int)= 0.00273564 Iteration 2 RMS(Cart)= 0.00293287 RMS(Int)= 0.00001545 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00001087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00023 -0.00060 0.00089 0.00029 2.05864 R2 2.05658 0.00057 -0.00078 0.00176 0.00098 2.05756 R3 2.05554 0.00046 -0.00098 0.00191 0.00093 2.05647 R4 2.87099 0.00052 -0.00436 0.00874 0.00439 2.87538 R5 2.06567 0.00037 -0.00077 0.00150 0.00073 2.06640 R6 2.89566 -0.00151 -0.00564 0.00881 0.00317 2.89883 R7 2.67646 -0.00157 -0.00261 0.00186 -0.00074 2.67572 R8 2.06660 0.00074 -0.00107 0.00267 0.00159 2.06820 R9 2.80300 0.00027 -0.00435 0.00865 0.00430 2.80730 R10 2.73048 -0.00221 -0.00095 -0.00149 -0.00244 2.72804 R11 2.04565 0.00043 -0.00083 0.00165 0.00082 2.04647 R12 2.79831 0.00046 -0.00258 0.00491 0.00234 2.80065 R13 2.07201 0.00046 -0.00121 0.00237 0.00116 2.07317 R14 2.06096 0.00048 -0.00094 0.00187 0.00093 2.06189 R15 2.05938 0.00043 -0.00093 0.00173 0.00080 2.06018 R16 2.69241 -0.00118 0.00041 -0.00567 -0.00525 2.68716 R17 1.82640 0.00026 -0.00109 0.00102 -0.00007 1.82632 R18 2.70599 -0.00129 0.00173 -0.00908 -0.00735 2.69864 R19 1.81553 0.00127 -0.00152 0.00274 0.00122 1.81675 A1 1.89535 -0.00015 0.00105 -0.00251 -0.00146 1.89389 A2 1.89744 0.00002 0.00118 -0.00225 -0.00107 1.89637 A3 1.93398 0.00010 -0.00106 0.00217 0.00111 1.93509 A4 1.89410 -0.00006 0.00100 -0.00202 -0.00102 1.89308 A5 1.92708 0.00023 -0.00059 0.00139 0.00081 1.92789 A6 1.91512 -0.00014 -0.00149 0.00301 0.00153 1.91664 A7 1.92346 -0.00062 0.00283 -0.00144 0.00139 1.92485 A8 1.94881 0.00112 -0.00178 0.00456 0.00281 1.95163 A9 1.95671 0.00201 -0.00083 0.00230 0.00151 1.95823 A10 1.87654 0.00116 0.00446 -0.00286 0.00159 1.87813 A11 1.76850 0.00009 0.00132 -0.00167 -0.00037 1.76813 A12 1.97945 -0.00386 -0.00518 -0.00187 -0.00704 1.97242 A13 1.92055 -0.00029 0.00208 -0.00731 -0.00524 1.91531 A14 1.95380 0.00173 -0.00108 0.00601 0.00496 1.95875 A15 1.95617 -0.00286 -0.00127 -0.00354 -0.00485 1.95133 A16 1.92296 -0.00030 0.00325 -0.00382 -0.00055 1.92240 A17 1.87141 0.00018 0.00126 -0.00474 -0.00352 1.86789 A18 1.83573 0.00155 -0.00436 0.01370 0.00936 1.84509 A19 2.06132 0.00023 0.00011 0.00038 0.00049 2.06180 A20 2.12384 -0.00031 -0.00038 -0.00037 -0.00075 2.12309 A21 2.07806 0.00007 0.00038 -0.00046 -0.00009 2.07797 A22 1.93983 0.00011 -0.00086 0.00178 0.00093 1.94075 A23 1.94631 0.00003 -0.00006 -0.00012 -0.00018 1.94613 A24 1.94698 -0.00004 -0.00160 0.00338 0.00178 1.94876 A25 1.86802 -0.00009 0.00086 -0.00195 -0.00109 1.86693 A26 1.86373 0.00000 0.00104 -0.00193 -0.00089 1.86284 A27 1.89518 -0.00001 0.00078 -0.00150 -0.00072 1.89446 A28 1.91689 -0.00439 -0.01112 0.01367 0.00255 1.91944 A29 1.74973 -0.00132 -0.01182 0.02093 0.00911 1.75884 A30 1.92055 -0.00620 -0.00953 0.01324 0.00371 1.92426 A31 1.77016 -0.00174 -0.01305 0.02425 0.01120 1.78137 D1 -1.05767 -0.00025 -0.00320 0.00475 0.00155 -1.05612 D2 1.02667 0.00152 0.00315 0.00316 0.00631 1.03297 D3 -3.01334 -0.00113 -0.00601 0.00633 0.00033 -3.01301 D4 3.12483 -0.00028 -0.00344 0.00556 0.00212 3.12695 D5 -1.07402 0.00149 0.00291 0.00397 0.00688 -1.06714 D6 1.16916 -0.00115 -0.00624 0.00714 0.00090 1.17006 D7 1.03782 -0.00026 -0.00337 0.00528 0.00191 1.03973 D8 3.12216 0.00151 0.00298 0.00369 0.00667 3.12882 D9 -0.91785 -0.00113 -0.00617 0.00686 0.00069 -0.91716 D10 1.02458 0.00019 -0.01667 -0.05566 -0.07234 0.95224 D11 -1.11997 -0.00041 -0.02159 -0.04971 -0.07131 -1.19128 D12 3.10530 -0.00163 -0.01451 -0.06878 -0.08329 3.02201 D13 3.13645 0.00086 -0.01132 -0.05653 -0.06786 3.06859 D14 0.99189 0.00026 -0.01624 -0.05058 -0.06683 0.92507 D15 -1.06602 -0.00095 -0.00916 -0.06966 -0.07881 -1.14483 D16 -1.20646 -0.00030 -0.00977 -0.06116 -0.07093 -1.27739 D17 2.93217 -0.00090 -0.01470 -0.05521 -0.06990 2.86228 D18 0.87425 -0.00212 -0.00762 -0.07429 -0.08187 0.79238 D19 -1.10829 -0.00146 -0.00832 -0.01097 -0.01929 -1.12757 D20 3.12430 -0.00167 -0.01200 -0.00937 -0.02136 3.10293 D21 1.11865 -0.00144 -0.01576 -0.00428 -0.02006 1.09860 D22 -0.52552 0.00079 -0.00367 0.01146 0.00778 -0.51775 D23 2.83156 0.00085 -0.00429 0.01391 0.00961 2.84116 D24 -2.66872 0.00018 -0.00794 0.01939 0.01145 -2.65726 D25 0.68836 0.00024 -0.00855 0.02183 0.01328 0.70165 D26 1.60297 -0.00072 -0.00860 0.01940 0.01081 1.61378 D27 -1.32314 -0.00066 -0.00921 0.02184 0.01264 -1.31050 D28 -1.44980 0.00184 0.00487 0.02464 0.02949 -1.42031 D29 0.65957 -0.00013 0.00751 0.01035 0.01787 0.67744 D30 2.70643 0.00037 0.00968 0.01047 0.02016 2.72659 D31 1.51630 -0.00010 0.00355 -0.00978 -0.00624 1.51007 D32 -0.56657 -0.00008 0.00307 -0.00843 -0.00536 -0.57193 D33 -2.68899 -0.00005 0.00324 -0.00880 -0.00556 -2.69454 D34 -1.40779 -0.00005 0.00296 -0.00742 -0.00446 -1.41225 D35 2.79252 -0.00003 0.00249 -0.00607 -0.00358 2.78894 D36 0.67010 -0.00001 0.00265 -0.00643 -0.00378 0.66632 D37 -1.72225 0.00115 0.03657 0.11506 0.15163 -1.57062 D38 -1.93333 0.00044 0.02075 0.03597 0.05673 -1.87660 Item Value Threshold Converged? Maximum Force 0.006196 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.275045 0.001800 NO RMS Displacement 0.068280 0.001200 NO Predicted change in Energy=-3.895437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092644 -2.751521 0.135656 2 6 0 0.813035 -2.151663 0.217351 3 1 0 1.015464 -1.973132 1.272180 4 1 0 1.643433 -2.716135 -0.202262 5 6 0 0.658461 -0.832619 -0.525247 6 1 0 0.470052 -1.015021 -1.586827 7 6 0 -0.513664 -0.005989 0.018758 8 1 0 -0.397803 0.133990 1.098011 9 6 0 -1.828013 -0.631610 -0.277837 10 1 0 -1.916171 -1.234448 -1.173149 11 6 0 -3.058156 -0.238153 0.449063 12 1 0 -3.538797 0.627182 -0.023961 13 1 0 -2.840569 0.042923 1.480645 14 1 0 -3.795266 -1.041360 0.456656 15 8 0 1.871350 -0.104071 -0.579749 16 8 0 2.266759 0.279823 0.731096 17 1 0 1.827208 1.137034 0.808623 18 8 0 -0.563606 1.308930 -0.574986 19 8 0 0.358856 2.181654 0.078293 20 1 0 -0.227605 2.754189 0.580813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089385 0.000000 3 H 1.767903 1.088814 0.000000 4 H 1.769012 1.088238 1.766459 0.000000 5 C 2.164056 1.521585 2.158463 2.149912 0.000000 6 H 2.509782 2.159780 3.064208 2.487495 1.093490 7 C 2.780085 2.530511 2.789077 3.470851 1.533993 8 H 3.057028 2.732380 2.543151 3.739059 2.164484 9 C 2.770651 3.087218 3.505367 4.049926 2.506825 10 H 2.709194 3.197396 3.888415 3.976028 2.685140 11 C 3.899936 4.324504 4.503559 5.354396 3.887919 12 H 4.828776 5.169009 5.402120 6.169689 4.472056 13 H 4.143550 4.445329 4.356251 5.527282 4.127153 14 H 4.091101 4.746207 4.967535 5.728743 4.565457 15 O 3.373140 2.438859 2.766871 2.649023 1.415928 16 O 3.887208 2.879128 2.633310 3.199291 2.324338 17 H 4.388574 3.491945 3.247606 3.987803 2.650417 18 O 4.148985 3.807708 4.083798 4.605550 2.466202 19 O 4.954125 4.359272 4.372498 5.071211 3.088667 20 H 5.525326 5.028163 4.936676 5.834247 3.856640 6 7 8 9 10 6 H 0.000000 7 C 2.136292 0.000000 8 H 3.046596 1.094443 0.000000 9 C 2.672370 1.485559 2.127111 0.000000 10 H 2.431736 2.212867 3.055524 1.082944 0.000000 11 C 4.146881 2.591043 2.763530 1.482040 2.219978 12 H 4.605459 3.090981 3.371632 2.139110 2.723823 13 H 4.635606 2.748453 2.474229 2.138346 3.086877 14 H 4.729636 3.468813 3.651786 2.139500 2.494904 15 O 1.951326 2.460919 2.832067 3.748965 3.996898 16 O 3.205861 2.884418 2.693656 4.314605 4.839016 17 H 3.494481 2.722144 2.457746 4.203468 4.854301 18 O 2.737338 1.443619 2.051071 2.335105 2.942108 19 O 3.606067 2.355974 2.409416 3.581016 4.290875 20 H 4.403673 2.831311 2.676174 3.842164 4.672993 11 12 13 14 15 11 C 0.000000 12 H 1.097075 0.000000 13 H 1.091105 1.758613 0.000000 14 H 1.090198 1.755221 1.770783 0.000000 15 O 5.037505 5.487561 5.144804 5.836368 0.000000 16 O 5.357477 5.864747 5.167470 6.210394 1.421984 17 H 5.087947 5.454096 4.841160 6.039992 1.862758 18 O 3.108845 3.101640 3.318576 4.126957 2.815245 19 O 4.203439 4.197444 4.095983 5.271405 2.818722 20 H 4.121103 3.981697 3.871465 5.210549 3.731242 16 17 18 19 20 16 O 0.000000 17 H 0.966449 0.000000 18 O 3.282663 2.767655 0.000000 19 O 2.771859 1.944395 1.428060 0.000000 20 H 3.516663 2.624757 1.880836 0.961384 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 -0.097178 -2.752205 0.162487 2 6 0 0.808472 -2.152683 0.246922 3 1 0 1.003068 -1.967066 1.302002 4 1 0 1.641450 -2.720852 -0.162461 5 6 0 0.660901 -0.838650 -0.505914 6 1 0 0.480371 -1.028198 -1.567612 7 6 0 -0.514469 -0.007135 0.023447 8 1 0 -0.406663 0.140183 1.102558 9 6 0 -1.827172 -0.633505 -0.278804 10 1 0 -1.909150 -1.242428 -1.170578 11 6 0 -3.062393 -0.233832 0.435992 12 1 0 -3.538537 0.628683 -0.046632 13 1 0 -2.852356 0.054152 1.467234 14 1 0 -3.800367 -1.036247 0.443526 15 8 0 1.874919 -0.111682 -0.556223 16 8 0 2.260757 0.280873 0.754909 17 1 0 1.821514 1.139027 0.823175 18 8 0 -0.558546 1.303698 -0.579719 19 8 0 0.359827 2.180012 0.074514 20 1 0 -0.229842 2.756579 0.568598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0823805 1.2739178 0.8927437 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2068075300 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.1951516261 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.006641 0.000821 0.009606 Ang= 1.34 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) = -497.835676652 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 -0.000518206 -0.000052021 -0.000149871 2 6 -0.000320671 0.001075998 -0.000053918 3 1 0.000142321 0.000135351 0.000180615 4 1 0.000075572 0.000213934 -0.000219817 5 6 0.000465309 -0.001139722 -0.000191428 6 1 0.000379068 -0.000071346 -0.000151205 7 6 0.000985733 0.000035999 0.001677980 8 1 -0.000268745 -0.000225119 0.000722029 9 6 0.000984395 0.001117460 0.000014853 10 1 0.000219068 -0.000344436 0.000139566 11 6 0.000302040 0.000188021 -0.000124325 12 1 0.000145214 0.000112762 -0.000036957 13 1 0.000040332 0.000027004 0.000203292 14 1 0.000099902 -0.000204479 -0.000135115 15 8 -0.000416521 0.001432247 -0.000874502 16 8 0.000942302 -0.004469133 0.002445763 17 1 -0.000324982 0.002110499 -0.001978453 18 8 -0.002777834 0.000913182 -0.001640166 19 8 0.001713784 -0.000616620 0.000251194 20 1 -0.001868081 -0.000239581 -0.000079534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004469133 RMS 0.001057202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003146718 RMS 0.001005502 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.80D-05 DEPred=-3.90D-04 R= 7.19D-02 Trust test= 7.19D-02 RLast= 2.83D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00373 0.00388 0.00792 0.00883 Eigenvalues --- 0.00936 0.00951 0.01834 0.03442 0.04119 Eigenvalues --- 0.04602 0.04724 0.05595 0.05699 0.06121 Eigenvalues --- 0.07142 0.07278 0.07551 0.08600 0.14136 Eigenvalues --- 0.15685 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16017 0.16066 0.17522 0.19110 Eigenvalues --- 0.20382 0.21532 0.22489 0.25525 0.28313 Eigenvalues --- 0.29710 0.31306 0.33297 0.33378 0.33819 Eigenvalues --- 0.33960 0.33999 0.34039 0.34175 0.34268 Eigenvalues --- 0.34365 0.34707 0.35208 0.36361 0.37294 Eigenvalues --- 0.41412 0.48473 0.52002 0.53360 RFO step: Lambda=-1.76510157D-04 EMin= 3.58412441D-03 Quartic linear search produced a step of -0.45785. Iteration 1 RMS(Cart)= 0.02341140 RMS(Int)= 0.00069540 Iteration 2 RMS(Cart)= 0.00070846 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00047 -0.00013 0.00100 0.00087 2.05951 R2 2.05756 0.00022 -0.00045 0.00097 0.00052 2.05808 R3 2.05647 0.00003 -0.00042 0.00070 0.00027 2.05674 R4 2.87538 -0.00137 -0.00201 -0.00086 -0.00287 2.87251 R5 2.06640 0.00009 -0.00033 0.00065 0.00032 2.06671 R6 2.89883 0.00109 -0.00145 0.00087 -0.00058 2.89825 R7 2.67572 -0.00029 0.00034 -0.00078 -0.00044 2.67528 R8 2.06820 0.00065 -0.00073 0.00131 0.00058 2.06878 R9 2.80730 -0.00197 -0.00197 -0.00156 -0.00353 2.80377 R10 2.72804 0.00076 0.00112 0.00080 0.00192 2.72996 R11 2.04647 0.00006 -0.00037 0.00067 0.00030 2.04677 R12 2.80065 -0.00050 -0.00107 0.00030 -0.00077 2.79988 R13 2.07317 0.00004 -0.00053 0.00072 0.00019 2.07336 R14 2.06189 0.00021 -0.00043 0.00088 0.00045 2.06234 R15 2.06018 0.00008 -0.00037 0.00075 0.00039 2.06056 R16 2.68716 -0.00003 0.00241 0.00108 0.00348 2.69065 R17 1.82632 0.00186 0.00003 0.00191 0.00194 1.82827 R18 2.69864 -0.00055 0.00337 0.00098 0.00435 2.70299 R19 1.81675 0.00096 -0.00056 0.00187 0.00131 1.81806 A1 1.89389 0.00020 0.00067 0.00042 0.00109 1.89498 A2 1.89637 0.00031 0.00049 0.00057 0.00106 1.89743 A3 1.93509 -0.00028 -0.00051 -0.00036 -0.00087 1.93422 A4 1.89308 0.00018 0.00047 0.00016 0.00063 1.89371 A5 1.92789 -0.00001 -0.00037 0.00043 0.00006 1.92795 A6 1.91664 -0.00039 -0.00070 -0.00118 -0.00188 1.91476 A7 1.92485 0.00064 -0.00064 0.00155 0.00091 1.92576 A8 1.95163 -0.00172 -0.00129 -0.00172 -0.00301 1.94862 A9 1.95823 -0.00113 -0.00069 -0.00210 -0.00279 1.95544 A10 1.87813 -0.00001 -0.00073 0.00332 0.00260 1.88072 A11 1.76813 -0.00034 0.00017 0.00022 0.00038 1.76851 A12 1.97242 0.00275 0.00322 -0.00067 0.00254 1.97496 A13 1.91531 0.00042 0.00240 0.00222 0.00461 1.91992 A14 1.95875 -0.00168 -0.00227 -0.00236 -0.00463 1.95412 A15 1.95133 0.00270 0.00222 0.00196 0.00415 1.95548 A16 1.92240 0.00033 0.00025 -0.00023 0.00003 1.92243 A17 1.86789 -0.00001 0.00161 0.00276 0.00436 1.87225 A18 1.84509 -0.00175 -0.00428 -0.00431 -0.00860 1.83649 A19 2.06180 0.00001 -0.00022 0.00023 0.00001 2.06181 A20 2.12309 -0.00031 0.00034 -0.00055 -0.00021 2.12289 A21 2.07797 0.00031 0.00004 0.00045 0.00049 2.07846 A22 1.94075 -0.00013 -0.00042 0.00004 -0.00039 1.94036 A23 1.94613 0.00008 0.00008 0.00033 0.00041 1.94654 A24 1.94876 -0.00033 -0.00082 -0.00086 -0.00167 1.94708 A25 1.86693 0.00004 0.00050 -0.00009 0.00041 1.86734 A26 1.86284 0.00024 0.00041 0.00048 0.00089 1.86373 A27 1.89446 0.00012 0.00033 0.00015 0.00048 1.89494 A28 1.91944 -0.00149 -0.00117 -0.00826 -0.00943 1.91001 A29 1.75884 -0.00315 -0.00417 -0.01040 -0.01457 1.74427 A30 1.92426 -0.00100 -0.00170 -0.00528 -0.00698 1.91728 A31 1.78137 -0.00295 -0.00513 -0.00972 -0.01485 1.76651 D1 -1.05612 0.00002 -0.00071 -0.00018 -0.00089 -1.05701 D2 1.03297 -0.00069 -0.00289 0.00392 0.00103 1.03400 D3 -3.01301 0.00069 -0.00015 -0.00017 -0.00032 -3.01333 D4 3.12695 -0.00005 -0.00097 -0.00075 -0.00172 3.12523 D5 -1.06714 -0.00076 -0.00315 0.00335 0.00020 -1.06694 D6 1.17006 0.00062 -0.00041 -0.00074 -0.00115 1.16891 D7 1.03973 -0.00002 -0.00087 -0.00047 -0.00134 1.03839 D8 3.12882 -0.00073 -0.00305 0.00363 0.00057 3.12940 D9 -0.91716 0.00065 -0.00032 -0.00046 -0.00077 -0.91793 D10 0.95224 -0.00053 0.03312 -0.02705 0.00607 0.95831 D11 -1.19128 -0.00010 0.03265 -0.02671 0.00594 -1.18534 D12 3.02201 0.00142 0.03813 -0.02094 0.01720 3.03921 D13 3.06859 -0.00081 0.03107 -0.02399 0.00707 3.07566 D14 0.92507 -0.00038 0.03060 -0.02366 0.00694 0.93200 D15 -1.14483 0.00115 0.03608 -0.01789 0.01819 -1.12663 D16 -1.27739 0.00017 0.03248 -0.02215 0.01032 -1.26707 D17 2.86228 0.00060 0.03200 -0.02182 0.01019 2.87246 D18 0.79238 0.00213 0.03749 -0.01605 0.02145 0.81383 D19 -1.12757 0.00107 0.00883 0.00614 0.01497 -1.11260 D20 3.10293 0.00101 0.00978 0.00514 0.01492 3.11785 D21 1.09860 0.00007 0.00918 0.00143 0.01061 1.10921 D22 -0.51775 -0.00036 -0.00356 0.01124 0.00767 -0.51008 D23 2.84116 -0.00044 -0.00440 0.01048 0.00608 2.84724 D24 -2.65726 0.00002 -0.00524 0.01020 0.00495 -2.65231 D25 0.70165 -0.00006 -0.00608 0.00944 0.00336 0.70501 D26 1.61378 0.00082 -0.00495 0.00941 0.00447 1.61825 D27 -1.31050 0.00074 -0.00579 0.00866 0.00287 -1.30762 D28 -1.42031 -0.00211 -0.01350 -0.01940 -0.03290 -1.45322 D29 0.67744 -0.00001 -0.00818 -0.01376 -0.02193 0.65550 D30 2.72659 -0.00050 -0.00923 -0.01483 -0.02406 2.70253 D31 1.51007 -0.00002 0.00286 -0.00404 -0.00118 1.50888 D32 -0.57193 -0.00004 0.00245 -0.00417 -0.00171 -0.57364 D33 -2.69454 -0.00003 0.00254 -0.00398 -0.00143 -2.69598 D34 -1.41225 -0.00006 0.00204 -0.00477 -0.00273 -1.41498 D35 2.78894 -0.00008 0.00164 -0.00490 -0.00326 2.78568 D36 0.66632 -0.00007 0.00173 -0.00471 -0.00298 0.66334 D37 -1.57062 -0.00256 -0.06942 -0.01356 -0.08298 -1.65360 D38 -1.87660 0.00000 -0.02597 0.04565 0.01968 -1.85692 Item Value Threshold Converged? Maximum Force 0.003147 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.133470 0.001800 NO RMS Displacement 0.023697 0.001200 NO Predicted change in Energy=-3.163238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102718 -2.745014 0.131181 2 6 0 0.806509 -2.150044 0.215338 3 1 0 1.008703 -1.972855 1.270724 4 1 0 1.635099 -2.717203 -0.204596 5 6 0 0.659931 -0.831337 -0.526372 6 1 0 0.473465 -1.011506 -1.588849 7 6 0 -0.508953 -0.002003 0.019622 8 1 0 -0.393278 0.143288 1.098505 9 6 0 -1.820318 -0.631028 -0.273615 10 1 0 -1.905968 -1.242113 -1.163754 11 6 0 -3.051533 -0.233783 0.448559 12 1 0 -3.531837 0.628096 -0.031303 13 1 0 -2.836204 0.053973 1.479024 14 1 0 -3.787140 -1.038611 0.459219 15 8 0 1.877962 -0.111517 -0.575958 16 8 0 2.271386 0.245543 0.745032 17 1 0 1.897837 1.136572 0.795432 18 8 0 -0.573068 1.308360 -0.585197 19 8 0 0.324077 2.197542 0.085933 20 1 0 -0.291625 2.743642 0.584205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089847 0.000000 3 H 1.769193 1.089090 0.000000 4 H 1.770176 1.088382 1.767199 0.000000 5 C 2.162445 1.520068 2.157374 2.147320 0.000000 6 H 2.509092 2.159231 3.063956 2.484945 1.093657 7 C 2.775173 2.526425 2.784385 3.466922 1.533686 8 H 3.059809 2.734747 2.544262 3.740961 2.167803 9 C 2.753716 3.073550 3.491253 4.036929 2.501129 10 H 2.680911 3.175494 3.867296 3.954115 2.675599 11 C 3.886197 4.314040 4.492866 5.344016 3.883623 12 H 4.812810 5.157532 5.392284 6.157782 4.466090 13 H 4.137990 4.441165 4.351406 5.523272 4.126541 14 H 4.073621 4.732480 4.952925 5.714805 4.559692 15 O 3.370229 2.435108 2.762322 2.643198 1.415698 16 O 3.867378 2.857495 2.606149 3.175614 2.317958 17 H 4.417031 3.511317 3.268792 3.990072 2.674368 18 O 4.142978 3.808496 4.088131 4.607170 2.470232 19 O 4.961155 4.376184 4.389152 5.094890 3.108347 20 H 5.510559 5.028928 4.940395 5.844253 3.862553 6 7 8 9 10 6 H 0.000000 7 C 2.138087 0.000000 8 H 3.050682 1.094751 0.000000 9 C 2.671338 1.483691 2.125729 0.000000 10 H 2.428083 2.211312 3.053749 1.083102 0.000000 11 C 4.145057 2.588904 2.762415 1.481631 2.220046 12 H 4.599640 3.088275 3.370766 2.138552 2.724625 13 H 4.636917 2.747560 2.473997 2.138456 3.086982 14 H 4.727375 3.466167 3.650188 2.138120 2.492843 15 O 1.951548 2.462534 2.833245 3.746809 3.992728 16 O 3.203075 2.884057 2.689950 4.306746 4.827719 17 H 3.511107 2.773243 2.515487 4.253464 4.895456 18 O 2.735749 1.444634 2.055376 2.326787 2.935347 19 O 3.622871 2.352941 2.399971 3.567704 4.285562 20 H 4.405526 2.811503 2.652674 3.802782 4.641951 11 12 13 14 15 11 C 0.000000 12 H 1.097176 0.000000 13 H 1.091342 1.759151 0.000000 14 H 1.090403 1.756048 1.771446 0.000000 15 O 5.036319 5.487222 5.145259 5.833050 0.000000 16 O 5.352674 5.867405 5.163615 6.199716 1.423828 17 H 5.147278 5.515742 4.904128 6.096182 1.854408 18 O 3.096715 3.086077 3.310027 4.114527 2.832611 19 O 4.175833 4.164730 4.064845 5.245391 2.860840 20 H 4.062087 3.918336 3.809187 5.151668 3.768954 16 17 18 19 20 16 O 0.000000 17 H 0.967477 0.000000 18 O 3.315118 2.835670 0.000000 19 O 2.834911 2.026270 1.430360 0.000000 20 H 3.582650 2.724157 1.872631 0.962075 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 -0.054942 -2.745559 0.154749 2 6 0 0.843456 -2.134578 0.240473 3 1 0 1.036331 -1.947457 1.295889 4 1 0 1.684103 -2.690018 -0.171076 5 6 0 0.678731 -0.823167 -0.510310 6 1 0 0.501675 -1.013041 -1.572706 7 6 0 -0.507389 -0.010656 0.023675 8 1 0 -0.400611 0.143233 1.102284 9 6 0 -1.806037 -0.663869 -0.273249 10 1 0 -1.875941 -1.281798 -1.160033 11 6 0 -3.048127 -0.283360 0.439250 12 1 0 -3.540257 0.567187 -0.048780 13 1 0 -2.843864 0.014381 1.469131 14 1 0 -3.769904 -1.100603 0.450661 15 8 0 1.884538 -0.082884 -0.557307 16 8 0 2.263960 0.288992 0.763691 17 1 0 1.874927 1.173777 0.806343 18 8 0 -0.590332 1.294668 -0.589689 19 8 0 0.287473 2.203217 0.081076 20 1 0 -0.340425 2.741734 0.572332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0735894 1.2736328 0.8922805 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7409961933 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7293263205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000988 -0.000284 -0.008932 Ang= -1.03 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) = -497.835947930 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.000095300 0.000005625 -0.000034109 2 6 -0.000340417 0.000071865 -0.000035914 3 1 0.000007164 0.000013286 -0.000071189 4 1 -0.000013889 0.000029736 -0.000049010 5 6 0.000387594 -0.000187452 -0.000256689 6 1 0.000144571 0.000037444 0.000002830 7 6 -0.000325204 0.000200885 0.000066961 8 1 0.000231080 0.000107509 0.000054630 9 6 0.000069957 -0.000245690 -0.000006524 10 1 0.000019604 -0.000254188 0.000198203 11 6 0.000011211 0.000100572 -0.000179947 12 1 0.000080026 0.000039932 0.000053337 13 1 0.000008147 -0.000025127 0.000085554 14 1 0.000047931 0.000011876 -0.000028161 15 8 -0.000368335 0.000247251 -0.000206239 16 8 -0.000299450 0.000050341 0.000267473 17 1 0.000080342 0.000244825 0.000080844 18 8 0.000199594 0.000052274 0.000167904 19 8 0.000094438 -0.000678410 -0.000163766 20 1 0.000060935 0.000177446 0.000053814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678410 RMS 0.000180215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977279 RMS 0.000288700 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.71D-04 DEPred=-3.16D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.0607D-01 3.3506D-01 Trust test= 8.58D-01 RLast= 1.12D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00380 0.00470 0.00708 0.00883 Eigenvalues --- 0.00949 0.01010 0.01917 0.03324 0.04198 Eigenvalues --- 0.04764 0.04801 0.05600 0.05713 0.06233 Eigenvalues --- 0.07150 0.07286 0.07517 0.08684 0.15669 Eigenvalues --- 0.15839 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16054 0.16476 0.17509 0.19177 Eigenvalues --- 0.20410 0.21835 0.22746 0.27918 0.29044 Eigenvalues --- 0.29734 0.31842 0.33294 0.33397 0.33832 Eigenvalues --- 0.33922 0.33980 0.34059 0.34108 0.34273 Eigenvalues --- 0.34469 0.34855 0.35027 0.35828 0.37728 Eigenvalues --- 0.41836 0.46172 0.52025 0.52815 RFO step: Lambda=-1.00920520D-04 EMin= 3.66365537D-03 Quartic linear search produced a step of -0.04605. Iteration 1 RMS(Cart)= 0.02521369 RMS(Int)= 0.00021552 Iteration 2 RMS(Cart)= 0.00031362 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00008 -0.00004 0.00053 0.00049 2.06001 R2 2.05808 -0.00006 -0.00002 0.00029 0.00027 2.05835 R3 2.05674 -0.00001 -0.00001 0.00032 0.00030 2.05705 R4 2.87251 -0.00024 0.00013 -0.00023 -0.00010 2.87242 R5 2.06671 -0.00003 -0.00001 0.00022 0.00020 2.06691 R6 2.89825 -0.00056 0.00003 -0.00026 -0.00023 2.89802 R7 2.67528 -0.00023 0.00002 -0.00070 -0.00068 2.67460 R8 2.06878 0.00009 -0.00003 0.00091 0.00088 2.06966 R9 2.80377 -0.00007 0.00016 -0.00003 0.00013 2.80390 R10 2.72996 -0.00044 -0.00009 -0.00097 -0.00106 2.72891 R11 2.04677 -0.00002 -0.00001 0.00027 0.00025 2.04702 R12 2.79988 -0.00013 0.00004 0.00014 0.00018 2.80005 R13 2.07336 -0.00003 -0.00001 0.00032 0.00032 2.07368 R14 2.06234 0.00007 -0.00002 0.00057 0.00055 2.06289 R15 2.06056 -0.00004 -0.00002 0.00024 0.00023 2.06079 R16 2.69065 0.00034 -0.00016 0.00001 -0.00015 2.69050 R17 1.82827 0.00020 -0.00009 0.00088 0.00079 1.82906 R18 2.70299 -0.00027 -0.00020 -0.00179 -0.00199 2.70100 R19 1.81806 0.00009 -0.00006 0.00088 0.00082 1.81888 A1 1.89498 0.00005 -0.00005 0.00018 0.00013 1.89511 A2 1.89743 0.00005 -0.00005 0.00019 0.00014 1.89757 A3 1.93422 -0.00007 0.00004 -0.00034 -0.00030 1.93393 A4 1.89371 0.00004 -0.00003 0.00012 0.00009 1.89380 A5 1.92795 -0.00001 0.00000 0.00026 0.00026 1.92820 A6 1.91476 -0.00006 0.00009 -0.00040 -0.00031 1.91445 A7 1.92576 -0.00023 -0.00004 0.00026 0.00021 1.92598 A8 1.94862 -0.00013 0.00014 -0.00154 -0.00140 1.94722 A9 1.95544 0.00081 0.00013 0.00190 0.00202 1.95746 A10 1.88072 0.00039 -0.00012 0.00309 0.00298 1.88370 A11 1.76851 0.00004 -0.00002 0.00118 0.00117 1.76968 A12 1.97496 -0.00087 -0.00012 -0.00443 -0.00455 1.97041 A13 1.91992 -0.00001 -0.00021 -0.00130 -0.00152 1.91841 A14 1.95412 0.00022 0.00021 0.00083 0.00105 1.95517 A15 1.95548 -0.00083 -0.00019 -0.00286 -0.00306 1.95242 A16 1.92243 -0.00008 0.00000 0.00049 0.00048 1.92292 A17 1.87225 0.00006 -0.00020 -0.00030 -0.00050 1.87174 A18 1.83649 0.00065 0.00040 0.00329 0.00369 1.84018 A19 2.06181 0.00017 0.00000 0.00094 0.00093 2.06274 A20 2.12289 -0.00025 0.00001 -0.00107 -0.00106 2.12183 A21 2.07846 0.00008 -0.00002 0.00056 0.00053 2.07899 A22 1.94036 -0.00002 0.00002 0.00010 0.00012 1.94048 A23 1.94654 0.00000 -0.00002 0.00002 0.00001 1.94655 A24 1.94708 -0.00005 0.00008 -0.00015 -0.00007 1.94701 A25 1.86734 0.00000 -0.00002 -0.00029 -0.00031 1.86703 A26 1.86373 0.00006 -0.00004 0.00043 0.00039 1.86412 A27 1.89494 0.00001 -0.00002 -0.00010 -0.00013 1.89481 A28 1.91001 -0.00044 0.00043 -0.00266 -0.00223 1.90778 A29 1.74427 0.00023 0.00067 -0.00038 0.00029 1.74456 A30 1.91728 -0.00098 0.00032 -0.00319 -0.00287 1.91441 A31 1.76651 0.00028 0.00068 0.00040 0.00108 1.76759 D1 -1.05701 0.00003 0.00004 -0.00142 -0.00138 -1.05839 D2 1.03400 0.00029 -0.00005 0.00164 0.00159 1.03560 D3 -3.01333 -0.00033 0.00001 -0.00408 -0.00407 -3.01740 D4 3.12523 0.00002 0.00008 -0.00161 -0.00153 3.12371 D5 -1.06694 0.00028 -0.00001 0.00146 0.00145 -1.06549 D6 1.16891 -0.00034 0.00005 -0.00427 -0.00421 1.16470 D7 1.03839 0.00002 0.00006 -0.00166 -0.00160 1.03679 D8 3.12940 0.00028 -0.00003 0.00140 0.00138 3.13078 D9 -0.91793 -0.00035 0.00004 -0.00432 -0.00429 -0.92222 D10 0.95831 0.00038 -0.00028 0.03148 0.03120 0.98952 D11 -1.18534 0.00033 -0.00027 0.03121 0.03094 -1.15440 D12 3.03921 -0.00008 -0.00079 0.02839 0.02761 3.06681 D13 3.07566 0.00028 -0.00033 0.03289 0.03257 3.10822 D14 0.93200 0.00023 -0.00032 0.03262 0.03230 0.96431 D15 -1.12663 -0.00018 -0.00084 0.02981 0.02897 -1.09766 D16 -1.26707 0.00011 -0.00048 0.03386 0.03338 -1.23369 D17 2.87246 0.00006 -0.00047 0.03358 0.03311 2.90557 D18 0.81383 -0.00035 -0.00099 0.03077 0.02978 0.84360 D19 -1.11260 -0.00013 -0.00069 -0.00720 -0.00789 -1.12049 D20 3.11785 -0.00024 -0.00069 -0.00900 -0.00968 3.10817 D21 1.10921 -0.00035 -0.00049 -0.01140 -0.01189 1.09731 D22 -0.51008 0.00031 -0.00035 0.01627 0.01592 -0.49416 D23 2.84724 0.00029 -0.00028 0.01394 0.01366 2.86089 D24 -2.65231 0.00022 -0.00023 0.01701 0.01679 -2.63552 D25 0.70501 0.00020 -0.00015 0.01468 0.01452 0.71953 D26 1.61825 -0.00016 -0.00021 0.01537 0.01517 1.63341 D27 -1.30762 -0.00018 -0.00013 0.01304 0.01290 -1.29472 D28 -1.45322 0.00057 0.00152 0.02272 0.02423 -1.42898 D29 0.65550 0.00009 0.00101 0.01919 0.02020 0.67570 D30 2.70253 0.00035 0.00111 0.02122 0.02233 2.72485 D31 1.50888 -0.00005 0.00005 -0.00568 -0.00563 1.50325 D32 -0.57364 -0.00003 0.00008 -0.00540 -0.00532 -0.57896 D33 -2.69598 -0.00001 0.00007 -0.00518 -0.00511 -2.70109 D34 -1.41498 -0.00008 0.00013 -0.00809 -0.00796 -1.42294 D35 2.78568 -0.00007 0.00015 -0.00780 -0.00765 2.77803 D36 0.66334 -0.00005 0.00014 -0.00758 -0.00744 0.65590 D37 -1.65360 -0.00024 0.00382 -0.03335 -0.02953 -1.68313 D38 -1.85692 -0.00013 -0.00091 -0.01507 -0.01598 -1.87290 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.074255 0.001800 NO RMS Displacement 0.025248 0.001200 NO Predicted change in Energy=-5.273179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111214 -2.744576 0.092268 2 6 0 0.798407 -2.152927 0.196557 3 1 0 0.988347 -1.992354 1.257014 4 1 0 1.630980 -2.715337 -0.222303 5 6 0 0.663309 -0.822927 -0.526836 6 1 0 0.490727 -0.986429 -1.594451 7 6 0 -0.509480 -0.000157 0.020373 8 1 0 -0.386476 0.154079 1.097676 9 6 0 -1.817673 -0.642321 -0.258563 10 1 0 -1.901318 -1.273470 -1.134950 11 6 0 -3.049507 -0.236636 0.458033 12 1 0 -3.532077 0.616812 -0.034831 13 1 0 -2.834253 0.067836 1.484008 14 1 0 -3.783170 -1.043115 0.481881 15 8 0 1.880318 -0.100679 -0.547699 16 8 0 2.245614 0.244770 0.784326 17 1 0 1.893498 1.145374 0.826192 18 8 0 -0.583414 1.304984 -0.593219 19 8 0 0.334946 2.191893 0.049372 20 1 0 -0.265239 2.755182 0.548280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090108 0.000000 3 H 1.769606 1.089233 0.000000 4 H 1.770606 1.088543 1.767501 0.000000 5 C 2.162386 1.520017 2.157622 2.147171 0.000000 6 H 2.509668 2.159421 3.064371 2.484369 1.093764 7 C 2.774099 2.525081 2.782376 3.465929 1.533565 8 H 3.080393 2.745586 2.553959 3.747802 2.166940 9 C 2.730304 3.054986 3.463136 4.023918 2.501971 10 H 2.621963 3.136060 3.819483 3.922886 2.673968 11 C 3.880350 4.306621 4.474951 5.339829 3.885706 12 H 4.797644 5.145686 5.376881 6.147806 4.462755 13 H 4.154702 4.448095 4.348354 5.531352 4.131573 14 H 4.065715 4.722706 4.926385 5.710098 4.564775 15 O 3.371342 2.436426 2.762434 2.646599 1.415340 16 O 3.869079 2.861614 2.609383 3.186426 2.315775 17 H 4.437254 3.531919 3.293971 4.009157 2.686681 18 O 4.134223 3.806616 4.094659 4.604791 2.467130 19 O 4.956776 4.371947 4.403778 5.082757 3.086904 20 H 5.520780 5.034341 4.961138 5.840892 3.849797 6 7 8 9 10 6 H 0.000000 7 C 2.140282 0.000000 8 H 3.052507 1.095217 0.000000 9 C 2.689186 1.483762 2.126490 0.000000 10 H 2.452634 2.212083 3.052419 1.083236 0.000000 11 C 4.160306 2.588283 2.766503 1.481724 2.220576 12 H 4.602798 3.085416 3.375129 2.138844 2.728150 13 H 4.652299 2.747985 2.479578 2.138764 3.086812 14 H 4.751902 3.466670 3.653767 2.138241 2.491701 15 O 1.952231 2.458443 2.812564 3.748614 4.002633 16 O 3.202196 2.869522 2.652227 4.287755 4.815155 17 H 3.517366 2.781346 2.500929 4.259733 4.908922 18 O 2.721548 1.444075 2.054870 2.329675 2.945975 19 O 3.581641 2.349250 2.402514 3.572304 4.290948 20 H 4.377493 2.816067 2.661253 3.821528 4.662623 11 12 13 14 15 11 C 0.000000 12 H 1.097343 0.000000 13 H 1.091632 1.759319 0.000000 14 H 1.090522 1.756530 1.771698 0.000000 15 O 5.033205 5.483780 5.136479 5.832951 0.000000 16 O 5.326962 5.847319 5.130878 6.172225 1.423751 17 H 5.145754 5.518840 4.893408 6.093652 1.854831 18 O 3.092465 3.078960 3.303284 4.111916 2.836888 19 O 4.185604 4.176342 4.075981 5.254638 2.828525 20 H 4.087942 3.947768 3.833699 5.177578 3.736379 16 17 18 19 20 16 O 0.000000 17 H 0.967897 0.000000 18 O 3.320403 2.859247 0.000000 19 O 2.825260 2.031683 1.429305 0.000000 20 H 3.558408 2.707187 1.872786 0.962510 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 -0.081584 -2.745107 0.099724 2 6 0 0.821942 -2.144680 0.206792 3 1 0 1.006209 -1.980991 1.267773 4 1 0 1.661463 -2.699640 -0.208115 5 6 0 0.676989 -0.816924 -0.518815 6 1 0 0.510135 -0.983386 -1.586883 7 6 0 -0.505713 -0.004702 0.022787 8 1 0 -0.388382 0.152033 1.100362 9 6 0 -1.806627 -0.659659 -0.260409 10 1 0 -1.880838 -1.292661 -1.136310 11 6 0 -3.045056 -0.264856 0.450880 12 1 0 -3.533816 0.583340 -0.044942 13 1 0 -2.836713 0.042925 1.477294 14 1 0 -3.771085 -1.078266 0.472906 15 8 0 1.887129 -0.083128 -0.535871 16 8 0 2.243924 0.267438 0.797121 17 1 0 1.883077 1.164693 0.836472 18 8 0 -0.589695 1.298915 -0.592750 19 8 0 0.317658 2.195337 0.052272 20 1 0 -0.289809 2.753492 0.548128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0717735 1.2784142 0.8955388 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.1653887865 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.1537120079 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001135 0.000551 0.003482 Ang= -0.42 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) = -497.835977177 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000191702 0.000073312 0.000021668 2 6 0.000090349 -0.000094064 -0.000057054 3 1 -0.000044448 -0.000010781 -0.000129660 4 1 -0.000052700 0.000021787 0.000041062 5 6 -0.000551190 -0.000041612 0.000291862 6 1 -0.000089239 0.000130564 0.000143887 7 6 0.000037809 -0.000172251 -0.000230419 8 1 0.000078501 -0.000128939 -0.000178622 9 6 -0.000029795 0.000253463 -0.000201851 10 1 -0.000001845 -0.000096833 0.000271640 11 6 -0.000091634 0.000046551 -0.000145499 12 1 0.000128903 -0.000042151 0.000118353 13 1 0.000018752 -0.000045088 -0.000083694 14 1 0.000101871 0.000089001 -0.000028245 15 8 0.000113999 -0.000120132 -0.000091354 16 8 0.000391848 0.000428070 0.000303514 17 1 -0.000150598 -0.000543359 -0.000301085 18 8 -0.000165888 -0.000305721 0.000009608 19 8 -0.000044688 0.000671887 0.000534549 20 1 0.000068292 -0.000113703 -0.000288659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671887 RMS 0.000215178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814111 RMS 0.000205694 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -2.92D-05 DEPred=-5.27D-05 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.7838D-01 3.4728D-01 Trust test= 5.55D-01 RLast= 1.16D-01 DXMaxT set to 1.78D-01 ITU= 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00365 0.00387 0.00452 0.00529 0.00883 Eigenvalues --- 0.00948 0.01378 0.02021 0.03357 0.04238 Eigenvalues --- 0.04765 0.04851 0.05600 0.05714 0.06215 Eigenvalues --- 0.07150 0.07281 0.07566 0.08669 0.15692 Eigenvalues --- 0.15860 0.15974 0.16000 0.16000 0.16002 Eigenvalues --- 0.16016 0.16064 0.16797 0.17506 0.19258 Eigenvalues --- 0.20739 0.21792 0.22835 0.27908 0.28998 Eigenvalues --- 0.29840 0.32021 0.33295 0.33442 0.33823 Eigenvalues --- 0.33956 0.33974 0.34077 0.34212 0.34269 Eigenvalues --- 0.34661 0.34904 0.35552 0.36280 0.37737 Eigenvalues --- 0.42017 0.48623 0.51939 0.53031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.51298263D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67548 0.32452 Iteration 1 RMS(Cart)= 0.01374192 RMS(Int)= 0.00027385 Iteration 2 RMS(Cart)= 0.00028056 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 -0.00020 -0.00016 0.00010 -0.00006 2.05995 R2 2.05835 -0.00013 -0.00009 0.00005 -0.00004 2.05832 R3 2.05705 -0.00007 -0.00010 0.00017 0.00008 2.05712 R4 2.87242 -0.00003 0.00003 -0.00013 -0.00010 2.87232 R5 2.06691 -0.00015 -0.00007 -0.00007 -0.00014 2.06678 R6 2.89802 -0.00008 0.00007 0.00006 0.00014 2.89816 R7 2.67460 0.00019 0.00022 -0.00033 -0.00011 2.67449 R8 2.06966 -0.00019 -0.00029 0.00062 0.00033 2.06999 R9 2.80390 -0.00018 -0.00004 -0.00031 -0.00035 2.80355 R10 2.72891 0.00013 0.00034 -0.00085 -0.00051 2.72840 R11 2.04702 -0.00016 -0.00008 -0.00005 -0.00013 2.04689 R12 2.80005 -0.00019 -0.00006 -0.00018 -0.00024 2.79981 R13 2.07368 -0.00014 -0.00010 0.00005 -0.00005 2.07363 R14 2.06289 -0.00009 -0.00018 0.00037 0.00020 2.06308 R15 2.06079 -0.00013 -0.00007 -0.00003 -0.00010 2.06069 R16 2.69050 0.00004 0.00005 -0.00059 -0.00054 2.68996 R17 1.82906 -0.00046 -0.00026 0.00029 0.00004 1.82910 R18 2.70100 0.00047 0.00065 -0.00167 -0.00102 2.69998 R19 1.81888 -0.00026 -0.00027 0.00053 0.00026 1.81914 A1 1.89511 -0.00001 -0.00004 0.00004 0.00000 1.89511 A2 1.89757 -0.00004 -0.00004 0.00002 -0.00002 1.89755 A3 1.93393 0.00006 0.00010 -0.00002 0.00007 1.93400 A4 1.89380 0.00000 -0.00003 0.00003 0.00000 1.89380 A5 1.92820 -0.00003 -0.00008 0.00014 0.00006 1.92826 A6 1.91445 0.00002 0.00010 -0.00020 -0.00010 1.91435 A7 1.92598 0.00007 -0.00007 -0.00001 -0.00008 1.92590 A8 1.94722 0.00023 0.00045 -0.00024 0.00022 1.94743 A9 1.95746 -0.00029 -0.00066 0.00130 0.00065 1.95811 A10 1.88370 -0.00025 -0.00097 0.00083 -0.00013 1.88357 A11 1.76968 -0.00002 -0.00038 -0.00019 -0.00057 1.76911 A12 1.97041 0.00023 0.00148 -0.00166 -0.00019 1.97022 A13 1.91841 -0.00002 0.00049 -0.00070 -0.00021 1.91820 A14 1.95517 -0.00008 -0.00034 0.00006 -0.00028 1.95489 A15 1.95242 0.00041 0.00099 -0.00051 0.00048 1.95291 A16 1.92292 0.00008 -0.00016 -0.00020 -0.00035 1.92256 A17 1.87174 -0.00006 0.00016 -0.00019 -0.00003 1.87172 A18 1.84018 -0.00033 -0.00120 0.00160 0.00040 1.84058 A19 2.06274 0.00015 -0.00030 0.00142 0.00112 2.06386 A20 2.12183 -0.00017 0.00034 -0.00152 -0.00118 2.12065 A21 2.07899 0.00002 -0.00017 0.00066 0.00049 2.07949 A22 1.94048 0.00000 -0.00004 0.00013 0.00009 1.94057 A23 1.94655 -0.00006 0.00000 -0.00034 -0.00034 1.94620 A24 1.94701 -0.00001 0.00002 -0.00001 0.00001 1.94702 A25 1.86703 -0.00001 0.00010 -0.00050 -0.00041 1.86662 A26 1.86412 0.00005 -0.00013 0.00076 0.00063 1.86475 A27 1.89481 0.00003 0.00004 0.00000 0.00004 1.89485 A28 1.90778 0.00040 0.00072 -0.00055 0.00017 1.90795 A29 1.74456 -0.00069 -0.00009 -0.00286 -0.00296 1.74160 A30 1.91441 0.00081 0.00093 -0.00044 0.00049 1.91490 A31 1.76759 -0.00020 -0.00035 -0.00002 -0.00037 1.76723 D1 -1.05839 0.00000 0.00045 0.00095 0.00140 -1.05699 D2 1.03560 -0.00012 -0.00052 0.00183 0.00132 1.03691 D3 -3.01740 0.00015 0.00132 0.00045 0.00177 -3.01563 D4 3.12371 0.00000 0.00050 0.00082 0.00132 3.12503 D5 -1.06549 -0.00012 -0.00047 0.00171 0.00124 -1.06426 D6 1.16470 0.00015 0.00137 0.00032 0.00169 1.16638 D7 1.03679 0.00000 0.00052 0.00083 0.00135 1.03814 D8 3.13078 -0.00011 -0.00045 0.00172 0.00127 3.13205 D9 -0.92222 0.00015 0.00139 0.00033 0.00172 -0.92050 D10 0.98952 -0.00012 -0.01013 0.00395 -0.00618 0.98333 D11 -1.15440 -0.00014 -0.01004 0.00465 -0.00539 -1.15979 D12 3.06681 0.00005 -0.00896 0.00292 -0.00604 3.06077 D13 3.10822 -0.00006 -0.01057 0.00433 -0.00623 3.10199 D14 0.96431 -0.00008 -0.01048 0.00504 -0.00544 0.95886 D15 -1.09766 0.00011 -0.00940 0.00331 -0.00610 -1.10376 D16 -1.23369 -0.00011 -0.01083 0.00374 -0.00709 -1.24078 D17 2.90557 -0.00013 -0.01075 0.00445 -0.00630 2.89928 D18 0.84360 0.00006 -0.00966 0.00271 -0.00695 0.83665 D19 -1.12049 -0.00010 0.00256 -0.00812 -0.00556 -1.12605 D20 3.10817 -0.00004 0.00314 -0.00858 -0.00544 3.10273 D21 1.09731 0.00017 0.00386 -0.00874 -0.00488 1.09243 D22 -0.49416 -0.00001 -0.00517 0.02258 0.01741 -0.47675 D23 2.86089 -0.00001 -0.00443 0.01945 0.01502 2.87591 D24 -2.63552 0.00002 -0.00545 0.02357 0.01812 -2.61740 D25 0.71953 0.00002 -0.00471 0.02044 0.01573 0.73526 D26 1.63341 0.00023 -0.00492 0.02303 0.01811 1.65152 D27 -1.29472 0.00023 -0.00419 0.01990 0.01571 -1.27901 D28 -1.42898 -0.00042 -0.00786 -0.00923 -0.01709 -1.44608 D29 0.67570 -0.00024 -0.00655 -0.01052 -0.01708 0.65862 D30 2.72485 -0.00034 -0.00725 -0.01005 -0.01730 2.70756 D31 1.50325 -0.00007 0.00183 -0.00902 -0.00720 1.49606 D32 -0.57896 -0.00002 0.00173 -0.00824 -0.00651 -0.58547 D33 -2.70109 -0.00001 0.00166 -0.00799 -0.00633 -2.70742 D34 -1.42294 -0.00009 0.00258 -0.01227 -0.00969 -1.43263 D35 2.77803 -0.00004 0.00248 -0.01149 -0.00900 2.76902 D36 0.65590 -0.00003 0.00242 -0.01124 -0.00882 0.64708 D37 -1.68313 0.00041 0.00958 -0.00226 0.00733 -1.67580 D38 -1.87290 -0.00027 0.00519 -0.05561 -0.05042 -1.92333 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.058718 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-2.460270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.105460 -2.750941 0.092925 2 6 0 0.803580 -2.158020 0.194708 3 1 0 0.996881 -1.998227 1.254656 4 1 0 1.635598 -2.718779 -0.227558 5 6 0 0.664151 -0.827585 -0.526957 6 1 0 0.486869 -0.990436 -1.593828 7 6 0 -0.506853 -0.005961 0.025973 8 1 0 -0.382260 0.142161 1.104131 9 6 0 -1.815904 -0.645383 -0.254251 10 1 0 -1.898044 -1.285548 -1.124133 11 6 0 -3.048796 -0.227827 0.453389 12 1 0 -3.521338 0.628167 -0.044686 13 1 0 -2.837078 0.078242 1.479735 14 1 0 -3.788773 -1.028497 0.475464 15 8 0 1.880134 -0.103922 -0.553639 16 8 0 2.248187 0.247575 0.775735 17 1 0 1.888015 1.145156 0.814294 18 8 0 -0.580096 1.302430 -0.580101 19 8 0 0.323096 2.190854 0.080444 20 1 0 -0.289582 2.776543 0.536829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090078 0.000000 3 H 1.769563 1.089214 0.000000 4 H 1.770600 1.088583 1.767516 0.000000 5 C 2.162372 1.519966 2.157604 2.147082 0.000000 6 H 2.509057 2.159264 3.064248 2.484641 1.093692 7 C 2.774980 2.525285 2.782086 3.466086 1.533639 8 H 3.077206 2.743009 2.550676 3.745681 2.166987 9 C 2.734872 3.057995 3.466806 4.026480 2.501647 10 H 2.615715 3.130387 3.814071 3.917221 2.670428 11 C 3.893490 4.316638 4.488190 5.349026 3.886742 12 H 4.806822 5.150249 5.385215 6.150567 4.457591 13 H 4.170043 4.461676 4.365962 5.544637 4.135933 14 H 4.084109 4.737547 4.944694 5.724953 4.568779 15 O 3.371548 2.436865 2.763776 2.646432 1.415280 16 O 3.872593 2.865548 2.615101 3.190786 2.315631 17 H 4.435525 3.531410 3.296800 4.009883 2.681139 18 O 4.136189 3.806521 4.092374 4.604748 2.467374 19 O 4.960358 4.376828 4.402403 5.091367 3.097778 20 H 5.548336 5.065763 4.996868 5.872748 3.876982 6 7 8 9 10 6 H 0.000000 7 C 2.140194 0.000000 8 H 3.052400 1.095394 0.000000 9 C 2.686315 1.483577 2.126208 0.000000 10 H 2.448574 2.212577 3.049772 1.083167 0.000000 11 C 4.156152 2.587158 2.769616 1.481598 2.220716 12 H 4.591889 3.081271 3.377838 2.138774 2.731775 13 H 4.651611 2.747810 2.484209 2.138490 3.085747 14 H 4.750214 3.466788 3.656500 2.138100 2.489907 15 O 1.951688 2.458303 2.815526 3.747467 3.999541 16 O 3.201522 2.866473 2.652962 4.286616 4.811568 17 H 3.510415 2.771627 2.498831 4.250510 4.898985 18 O 2.724571 1.443806 2.054750 2.329673 2.954756 19 O 3.598696 2.348995 2.396373 3.568134 4.297655 20 H 4.396897 2.837342 2.696365 3.829497 4.674026 11 12 13 14 15 11 C 0.000000 12 H 1.097315 0.000000 13 H 1.091737 1.759116 0.000000 14 H 1.090470 1.756876 1.771767 0.000000 15 O 5.032277 5.474567 5.140027 5.835272 0.000000 16 O 5.328034 5.839979 5.136556 6.177654 1.423464 17 H 5.136871 5.501475 4.889542 6.088144 1.852430 18 O 3.082900 3.064671 3.291737 4.104028 2.833947 19 O 4.166385 4.151785 4.050659 5.237149 2.844718 20 H 4.080008 3.924019 3.828790 5.169761 3.767474 16 17 18 19 20 16 O 0.000000 17 H 0.967917 0.000000 18 O 3.309108 2.839127 0.000000 19 O 2.822364 2.020146 1.428766 0.000000 20 H 3.590686 2.735021 1.872148 0.962649 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 -0.055403 -2.750012 0.118739 2 6 0 0.842870 -2.140752 0.219618 3 1 0 1.028012 -1.968134 1.279011 4 1 0 1.686465 -2.690996 -0.193410 5 6 0 0.684471 -0.819452 -0.514802 6 1 0 0.515433 -0.994915 -1.581010 7 6 0 -0.503168 -0.013006 0.024833 8 1 0 -0.386618 0.146933 1.102202 9 6 0 -1.799687 -0.677201 -0.256032 10 1 0 -1.866469 -1.326489 -1.120449 11 6 0 -3.043108 -0.274412 0.441675 12 1 0 -3.527622 0.568861 -0.066498 13 1 0 -2.841873 0.044468 1.466228 14 1 0 -3.769436 -1.087377 0.467373 15 8 0 1.888066 -0.075387 -0.542052 16 8 0 2.243292 0.294312 0.785873 17 1 0 1.867685 1.185920 0.814483 18 8 0 -0.595604 1.288427 -0.593473 19 8 0 0.288936 2.198071 0.063421 20 1 0 -0.335953 2.777295 0.511423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0716833 1.2798529 0.8950233 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.1828741961 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.1712121202 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002063 0.000161 -0.003906 Ang= 0.51 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) = -497.835985307 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.000175447 0.000064339 0.000034360 2 6 0.000129188 -0.000050004 -0.000039228 3 1 -0.000029024 0.000004934 -0.000099688 4 1 -0.000086779 0.000031695 0.000039041 5 6 -0.000462287 0.000131499 0.000075842 6 1 -0.000098775 0.000064286 0.000083015 7 6 -0.000093409 -0.000300443 0.000189824 8 1 0.000089938 0.000017712 -0.000346950 9 6 -0.000067412 0.000131268 -0.000239218 10 1 -0.000017454 -0.000083582 0.000239398 11 6 -0.000139550 0.000039970 -0.000063740 12 1 0.000102249 -0.000057998 0.000119359 13 1 0.000009531 -0.000042517 -0.000103732 14 1 0.000091894 0.000106471 -0.000028709 15 8 0.000021596 -0.000326554 -0.000431896 16 8 0.000220615 0.000717478 0.000293903 17 1 0.000149339 -0.000430811 0.000439660 18 8 -0.000532669 -0.000479443 -0.000415623 19 8 0.000123914 0.001049038 0.000415297 20 1 0.000413648 -0.000587337 -0.000160914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049038 RMS 0.000279594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853393 RMS 0.000224912 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 4 5 6 7 8 9 DE= -8.13D-06 DEPred=-2.46D-05 R= 3.30D-01 Trust test= 3.30D-01 RLast= 7.75D-02 DXMaxT set to 1.78D-01 ITU= 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00219 0.00381 0.00505 0.00687 0.00884 Eigenvalues --- 0.00947 0.01591 0.02039 0.03610 0.04250 Eigenvalues --- 0.04819 0.04943 0.05600 0.05715 0.06245 Eigenvalues --- 0.07151 0.07273 0.07575 0.08674 0.15680 Eigenvalues --- 0.15957 0.15995 0.16000 0.16001 0.16017 Eigenvalues --- 0.16040 0.16326 0.17178 0.17630 0.19941 Eigenvalues --- 0.21427 0.21816 0.23171 0.27730 0.28665 Eigenvalues --- 0.29953 0.32335 0.33303 0.33457 0.33832 Eigenvalues --- 0.33971 0.33976 0.34095 0.34245 0.34295 Eigenvalues --- 0.34809 0.34975 0.35573 0.36778 0.39384 Eigenvalues --- 0.42106 0.47977 0.52036 0.58030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.74219624D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57537 0.31987 0.10476 Iteration 1 RMS(Cart)= 0.01069525 RMS(Int)= 0.00012586 Iteration 2 RMS(Cart)= 0.00013264 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00019 -0.00003 -0.00010 -0.00013 2.05982 R2 2.05832 -0.00010 -0.00001 0.00001 0.00000 2.05831 R3 2.05712 -0.00010 -0.00006 0.00012 0.00006 2.05718 R4 2.87232 -0.00006 0.00005 0.00007 0.00012 2.87244 R5 2.06678 -0.00008 0.00004 -0.00008 -0.00005 2.06673 R6 2.89816 -0.00024 -0.00003 0.00006 0.00002 2.89818 R7 2.67449 0.00031 0.00012 0.00039 0.00051 2.67500 R8 2.06999 -0.00033 -0.00023 0.00023 -0.00001 2.06999 R9 2.80355 0.00000 0.00013 -0.00012 0.00002 2.80357 R10 2.72840 0.00005 0.00033 -0.00066 -0.00033 2.72807 R11 2.04689 -0.00014 0.00003 -0.00016 -0.00013 2.04676 R12 2.79981 -0.00008 0.00008 -0.00009 -0.00001 2.79981 R13 2.07363 -0.00014 -0.00001 -0.00005 -0.00006 2.07357 R14 2.06308 -0.00011 -0.00014 0.00029 0.00015 2.06323 R15 2.06069 -0.00014 0.00002 -0.00012 -0.00010 2.06059 R16 2.68996 0.00085 0.00025 0.00066 0.00091 2.69086 R17 1.82910 -0.00043 -0.00010 0.00011 0.00001 1.82911 R18 2.69998 0.00074 0.00064 -0.00043 0.00021 2.70019 R19 1.81914 -0.00070 -0.00020 0.00003 -0.00017 1.81897 A1 1.89511 -0.00001 -0.00001 -0.00007 -0.00008 1.89502 A2 1.89755 -0.00004 0.00000 -0.00014 -0.00014 1.89741 A3 1.93400 0.00007 0.00000 0.00031 0.00031 1.93431 A4 1.89380 0.00001 -0.00001 -0.00005 -0.00006 1.89374 A5 1.92826 -0.00005 -0.00005 0.00004 -0.00001 1.92825 A6 1.91435 0.00002 0.00008 -0.00011 -0.00003 1.91431 A7 1.92590 0.00004 0.00001 0.00012 0.00013 1.92603 A8 1.94743 0.00038 0.00006 0.00077 0.00082 1.94825 A9 1.95811 -0.00040 -0.00049 0.00019 -0.00030 1.95781 A10 1.88357 -0.00029 -0.00026 -0.00053 -0.00078 1.88278 A11 1.76911 0.00015 0.00012 -0.00009 0.00003 1.76914 A12 1.97022 0.00009 0.00056 -0.00057 -0.00002 1.97020 A13 1.91820 -0.00011 0.00025 -0.00081 -0.00056 1.91764 A14 1.95489 0.00029 0.00001 0.00093 0.00094 1.95583 A15 1.95291 -0.00009 0.00011 -0.00063 -0.00051 1.95239 A16 1.92256 0.00002 0.00010 0.00011 0.00021 1.92278 A17 1.87172 0.00007 0.00006 -0.00046 -0.00040 1.87132 A18 1.84058 -0.00019 -0.00056 0.00086 0.00030 1.84089 A19 2.06386 0.00014 -0.00057 0.00171 0.00114 2.06500 A20 2.12065 -0.00014 0.00061 -0.00165 -0.00104 2.11961 A21 2.07949 0.00000 -0.00026 0.00062 0.00036 2.07984 A22 1.94057 0.00002 -0.00005 0.00024 0.00019 1.94076 A23 1.94620 -0.00006 0.00015 -0.00053 -0.00038 1.94582 A24 1.94702 0.00000 0.00000 0.00011 0.00011 1.94714 A25 1.86662 -0.00001 0.00020 -0.00067 -0.00047 1.86615 A26 1.86475 0.00002 -0.00031 0.00082 0.00051 1.86526 A27 1.89485 0.00003 0.00000 0.00005 0.00005 1.89490 A28 1.90795 0.00035 0.00016 0.00108 0.00124 1.90919 A29 1.74160 0.00077 0.00123 -0.00003 0.00120 1.74280 A30 1.91490 0.00006 0.00009 -0.00049 -0.00039 1.91451 A31 1.76723 -0.00008 0.00004 -0.00028 -0.00024 1.76699 D1 -1.05699 0.00002 -0.00045 0.00176 0.00131 -1.05568 D2 1.03691 -0.00007 -0.00073 0.00168 0.00095 1.03786 D3 -3.01563 0.00004 -0.00032 0.00169 0.00136 -3.01427 D4 3.12503 0.00002 -0.00040 0.00161 0.00121 3.12624 D5 -1.06426 -0.00006 -0.00068 0.00153 0.00085 -1.06340 D6 1.16638 0.00004 -0.00028 0.00154 0.00127 1.16765 D7 1.03814 0.00003 -0.00041 0.00172 0.00131 1.03946 D8 3.13205 -0.00006 -0.00068 0.00163 0.00095 3.13300 D9 -0.92050 0.00005 -0.00028 0.00164 0.00136 -0.91913 D10 0.98333 0.00004 -0.00064 0.00152 0.00088 0.98421 D11 -1.15979 -0.00010 -0.00095 0.00131 0.00035 -1.15944 D12 3.06077 0.00000 -0.00033 0.00001 -0.00032 3.06045 D13 3.10199 0.00013 -0.00076 0.00180 0.00103 3.10302 D14 0.95886 -0.00001 -0.00107 0.00158 0.00051 0.95937 D15 -1.10376 0.00009 -0.00045 0.00029 -0.00016 -1.10392 D16 -1.24078 0.00019 -0.00049 0.00109 0.00061 -1.24018 D17 2.89928 0.00005 -0.00079 0.00088 0.00008 2.89936 D18 0.83665 0.00015 -0.00017 -0.00042 -0.00059 0.83607 D19 -1.12605 0.00017 0.00319 -0.00045 0.00274 -1.12331 D20 3.10273 0.00022 0.00332 -0.00062 0.00270 3.10543 D21 1.09243 0.00043 0.00332 0.00028 0.00360 1.09603 D22 -0.47675 0.00011 -0.00906 0.02584 0.01678 -0.45997 D23 2.87591 0.00010 -0.00781 0.02203 0.01422 2.89014 D24 -2.61740 0.00004 -0.00945 0.02614 0.01669 -2.60071 D25 0.73526 0.00003 -0.00820 0.02234 0.01414 0.74940 D26 1.65152 0.00005 -0.00928 0.02617 0.01689 1.66841 D27 -1.27901 0.00004 -0.00802 0.02236 0.01434 -1.26467 D28 -1.44608 0.00021 0.00472 -0.00476 -0.00004 -1.44612 D29 0.65862 0.00007 0.00513 -0.00643 -0.00130 0.65733 D30 2.70756 0.00003 0.00501 -0.00609 -0.00109 2.70647 D31 1.49606 -0.00005 0.00365 -0.01050 -0.00686 1.48920 D32 -0.58547 -0.00001 0.00332 -0.00946 -0.00614 -0.59161 D33 -2.70742 -0.00001 0.00322 -0.00923 -0.00601 -2.71343 D34 -1.43263 -0.00008 0.00495 -0.01447 -0.00952 -1.44215 D35 2.76902 -0.00004 0.00462 -0.01342 -0.00880 2.76023 D36 0.64708 -0.00004 0.00453 -0.01320 -0.00867 0.63841 D37 -1.67580 0.00032 -0.00002 0.00139 0.00137 -1.67443 D38 -1.92333 0.00041 0.02309 0.01157 0.03466 -1.88867 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.045912 0.001800 NO RMS Displacement 0.010687 0.001200 NO Predicted change in Energy=-1.427585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.098895 -2.753366 0.093373 2 6 0 0.808229 -2.157360 0.193501 3 1 0 1.002739 -1.996807 1.253111 4 1 0 1.641395 -2.715541 -0.229997 5 6 0 0.663503 -0.827414 -0.528154 6 1 0 0.483781 -0.990841 -1.594503 7 6 0 -0.508165 -0.007903 0.026537 8 1 0 -0.380748 0.141715 1.104153 9 6 0 -1.817025 -0.649543 -0.249529 10 1 0 -1.897469 -1.303448 -1.109202 11 6 0 -3.051044 -0.219899 0.448844 12 1 0 -3.516896 0.634452 -0.058206 13 1 0 -2.842050 0.093990 1.473469 14 1 0 -3.794999 -1.016687 0.474660 15 8 0 1.878013 -0.100887 -0.558122 16 8 0 2.252169 0.249467 0.770364 17 1 0 1.889571 1.145862 0.813656 18 8 0 -0.584586 1.299727 -0.580369 19 8 0 0.318396 2.189849 0.078418 20 1 0 -0.293594 2.754635 0.561124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090011 0.000000 3 H 1.769455 1.089213 0.000000 4 H 1.770483 1.088615 1.767504 0.000000 5 C 2.162600 1.520028 2.157652 2.147136 0.000000 6 H 2.508970 2.159396 3.064341 2.485264 1.093667 7 C 2.776606 2.526052 2.782635 3.466659 1.533652 8 H 3.079385 2.743847 2.551372 3.746056 2.166586 9 C 2.737814 3.059698 3.467581 4.028573 2.502457 10 H 2.604481 3.122020 3.804271 3.910316 2.668858 11 C 3.906405 4.325847 4.498601 5.357989 3.888632 12 H 4.814875 5.154055 5.391677 6.153043 4.453498 13 H 4.187720 4.475649 4.382053 5.558466 4.140577 14 H 4.101538 4.750778 4.958317 5.739079 4.573806 15 O 3.371685 2.436895 2.764269 2.645765 1.415548 16 O 3.873348 2.865405 2.615314 3.188266 2.317257 17 H 4.435852 3.530604 3.294839 4.007648 2.682819 18 O 4.137316 3.806607 4.092479 4.604360 2.466816 19 O 4.960820 4.376232 4.401854 5.090020 3.096919 20 H 5.531254 5.047460 4.973482 5.856013 3.864407 6 7 8 9 10 6 H 0.000000 7 C 2.139602 0.000000 8 H 3.051694 1.095389 0.000000 9 C 2.686848 1.483587 2.126367 0.000000 10 H 2.450223 2.213257 3.047603 1.083098 0.000000 11 C 4.155071 2.586411 2.773207 1.481594 2.220884 12 H 4.583362 3.077704 3.380724 2.138880 2.735433 13 H 4.653006 2.747911 2.489313 2.138279 3.084681 14 H 4.752901 3.467238 3.659954 2.138135 2.488266 15 O 1.951919 2.458520 2.814962 3.748275 4.000514 16 O 3.202835 2.870359 2.656177 4.290308 4.812880 17 H 3.512972 2.774863 2.499409 4.253551 4.902874 18 O 2.723339 1.443631 2.054302 2.329810 2.963080 19 O 3.597611 2.348619 2.394951 3.567874 4.303909 20 H 4.390858 2.821956 2.670173 3.816599 4.672306 11 12 13 14 15 11 C 0.000000 12 H 1.097284 0.000000 13 H 1.091815 1.758848 0.000000 14 H 1.090416 1.757142 1.771817 0.000000 15 O 5.032271 5.467695 5.142405 5.838527 0.000000 16 O 5.333643 5.840963 5.144861 6.185372 1.423943 17 H 5.138878 5.500142 4.891832 6.091459 1.853723 18 O 3.074404 3.051833 3.281493 4.097024 2.833127 19 O 4.158994 4.140941 4.040695 5.230574 2.843424 20 H 4.057584 3.907483 3.795528 5.146861 3.758004 16 17 18 19 20 16 O 0.000000 17 H 0.967924 0.000000 18 O 3.312809 2.844017 0.000000 19 O 2.825482 2.024617 1.428879 0.000000 20 H 3.577787 2.723624 1.872015 0.962559 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 -0.039222 -2.752627 0.122986 2 6 0 0.855078 -2.137354 0.221942 3 1 0 1.040475 -1.962407 1.280907 4 1 0 1.701694 -2.682658 -0.191540 5 6 0 0.687399 -0.817828 -0.513735 6 1 0 0.516882 -0.995414 -1.579331 7 6 0 -0.503660 -0.016839 0.026527 8 1 0 -0.385218 0.145990 1.103251 9 6 0 -1.797716 -0.687636 -0.250024 10 1 0 -1.860174 -1.351513 -1.103527 11 6 0 -3.044002 -0.276261 0.437482 12 1 0 -3.524278 0.563392 -0.080545 13 1 0 -2.847038 0.051930 1.460006 14 1 0 -3.771791 -1.087703 0.467332 15 8 0 1.887086 -0.067110 -0.544546 16 8 0 2.246768 0.303899 0.782328 17 1 0 1.865850 1.193127 0.814734 18 8 0 -0.603226 1.282899 -0.593824 19 8 0 0.277906 2.197656 0.060792 20 1 0 -0.348043 2.754641 0.534582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0756006 1.2784025 0.8945541 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.1640637275 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.1523858177 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000688 -0.000217 -0.001841 Ang= 0.23 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) = -497.836004349 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000141264 0.000056989 0.000030682 2 6 0.000116701 -0.000007806 -0.000041488 3 1 -0.000023334 0.000005112 -0.000102182 4 1 -0.000102173 0.000057437 0.000041057 5 6 -0.000358727 0.000124803 0.000214388 6 1 -0.000018691 0.000060000 0.000063341 7 6 0.000062283 -0.000443210 0.000000558 8 1 0.000033511 -0.000011204 -0.000212430 9 6 -0.000046779 0.000091203 -0.000205314 10 1 0.000003500 -0.000042565 0.000209421 11 6 -0.000135648 0.000027078 -0.000038603 12 1 0.000104516 -0.000069337 0.000106981 13 1 -0.000004861 -0.000045199 -0.000090171 14 1 0.000097645 0.000111243 -0.000019054 15 8 0.000033570 -0.000173310 -0.000239869 16 8 0.000010495 0.000439971 0.000130945 17 1 0.000065697 -0.000434857 0.000146530 18 8 -0.000306307 -0.000276157 -0.000166802 19 8 -0.000008013 0.000782851 0.000355464 20 1 0.000335348 -0.000253044 -0.000183455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782851 RMS 0.000197957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612100 RMS 0.000147767 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 4 5 6 7 8 9 10 DE= -1.90D-05 DEPred=-1.43D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 3.0000D-01 1.6643D-01 Trust test= 1.33D+00 RLast= 5.55D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00133 0.00380 0.00506 0.00763 0.00886 Eigenvalues --- 0.00947 0.01576 0.02095 0.03535 0.04314 Eigenvalues --- 0.04796 0.04864 0.05598 0.05715 0.06286 Eigenvalues --- 0.07153 0.07259 0.07539 0.08674 0.15665 Eigenvalues --- 0.15939 0.15994 0.16000 0.16001 0.16008 Eigenvalues --- 0.16052 0.16370 0.17100 0.17608 0.19560 Eigenvalues --- 0.20695 0.21504 0.23027 0.28119 0.30050 Eigenvalues --- 0.30343 0.32684 0.33310 0.33470 0.33835 Eigenvalues --- 0.33971 0.33986 0.34097 0.34211 0.34303 Eigenvalues --- 0.34836 0.35049 0.35862 0.37084 0.38827 Eigenvalues --- 0.44094 0.48674 0.52121 0.54752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.90783034D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98196 -0.65369 -0.27403 -0.05424 Iteration 1 RMS(Cart)= 0.01824326 RMS(Int)= 0.00016174 Iteration 2 RMS(Cart)= 0.00024857 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 -0.00015 -0.00012 -0.00032 -0.00044 2.05938 R2 2.05831 -0.00010 0.00000 -0.00014 -0.00014 2.05817 R3 2.05718 -0.00012 0.00010 -0.00033 -0.00023 2.05696 R4 2.87244 -0.00012 0.00008 -0.00048 -0.00041 2.87203 R5 2.06673 -0.00007 -0.00008 -0.00008 -0.00016 2.06658 R6 2.89818 -0.00027 0.00006 -0.00087 -0.00081 2.89737 R7 2.67500 0.00001 0.00042 -0.00028 0.00014 2.67514 R8 2.06999 -0.00021 0.00015 -0.00013 0.00002 2.07001 R9 2.80357 -0.00004 -0.00009 -0.00016 -0.00025 2.80332 R10 2.72807 0.00023 -0.00055 0.00060 0.00005 2.72812 R11 2.04676 -0.00014 -0.00016 -0.00039 -0.00054 2.04621 R12 2.79981 -0.00007 -0.00008 0.00000 -0.00008 2.79973 R13 2.07357 -0.00015 -0.00006 -0.00039 -0.00045 2.07312 R14 2.06323 -0.00010 0.00024 -0.00007 0.00017 2.06340 R15 2.06059 -0.00015 -0.00012 -0.00043 -0.00056 2.06003 R16 2.69086 0.00028 0.00070 0.00011 0.00081 2.69167 R17 1.82911 -0.00042 0.00007 -0.00047 -0.00040 1.82871 R18 2.70019 0.00061 -0.00023 0.00124 0.00100 2.70119 R19 1.81897 -0.00045 -0.00004 -0.00051 -0.00054 1.81843 A1 1.89502 -0.00001 -0.00008 -0.00006 -0.00014 1.89489 A2 1.89741 -0.00002 -0.00014 -0.00006 -0.00020 1.89721 A3 1.93431 0.00006 0.00031 0.00060 0.00091 1.93523 A4 1.89374 0.00001 -0.00005 -0.00002 -0.00007 1.89367 A5 1.92825 -0.00004 0.00003 -0.00020 -0.00018 1.92808 A6 1.91431 0.00000 -0.00008 -0.00026 -0.00035 1.91397 A7 1.92603 0.00003 0.00012 0.00101 0.00112 1.92715 A8 1.94825 0.00024 0.00080 0.00079 0.00159 1.94984 A9 1.95781 -0.00026 0.00003 -0.00155 -0.00151 1.95630 A10 1.88278 -0.00016 -0.00065 0.00021 -0.00045 1.88234 A11 1.76914 0.00008 -0.00009 -0.00007 -0.00016 1.76898 A12 1.97020 0.00005 -0.00033 -0.00035 -0.00068 1.96953 A13 1.91764 -0.00005 -0.00070 -0.00029 -0.00099 1.91665 A14 1.95583 0.00013 0.00089 0.00102 0.00190 1.95774 A15 1.95239 0.00002 -0.00051 -0.00017 -0.00068 1.95171 A16 1.92278 0.00001 0.00012 -0.00007 0.00005 1.92282 A17 1.87132 0.00002 -0.00043 -0.00038 -0.00081 1.87051 A18 1.84089 -0.00014 0.00063 -0.00016 0.00047 1.84136 A19 2.06500 0.00009 0.00153 0.00107 0.00260 2.06760 A20 2.11961 -0.00011 -0.00146 -0.00102 -0.00249 2.11712 A21 2.07984 0.00002 0.00054 0.00059 0.00113 2.08097 A22 1.94076 0.00000 0.00022 0.00004 0.00025 1.94101 A23 1.94582 -0.00003 -0.00049 -0.00030 -0.00078 1.94504 A24 1.94714 0.00001 0.00011 0.00019 0.00030 1.94744 A25 1.86615 -0.00001 -0.00061 -0.00050 -0.00112 1.86504 A26 1.86526 0.00002 0.00073 0.00058 0.00131 1.86657 A27 1.89490 0.00001 0.00005 0.00000 0.00006 1.89496 A28 1.90919 -0.00016 0.00115 -0.00183 -0.00068 1.90851 A29 1.74280 0.00022 0.00022 0.00040 0.00062 1.74342 A30 1.91451 0.00050 -0.00038 0.00156 0.00117 1.91568 A31 1.76699 0.00010 -0.00030 0.00089 0.00060 1.76758 D1 -1.05568 -0.00001 0.00167 -0.00063 0.00104 -1.05464 D2 1.03786 -0.00003 0.00145 0.00083 0.00228 1.04014 D3 -3.01427 0.00003 0.00170 -0.00026 0.00144 -3.01283 D4 3.12624 -0.00001 0.00154 -0.00081 0.00073 3.12697 D5 -1.06340 -0.00003 0.00132 0.00065 0.00197 -1.06143 D6 1.16765 0.00003 0.00157 -0.00044 0.00113 1.16878 D7 1.03946 0.00000 0.00164 -0.00049 0.00115 1.04061 D8 3.13300 -0.00002 0.00143 0.00096 0.00239 3.13539 D9 -0.91913 0.00003 0.00167 -0.00013 0.00154 -0.91759 D10 0.98421 -0.00002 0.00052 -0.00240 -0.00188 0.98233 D11 -1.15944 -0.00009 0.00026 -0.00281 -0.00255 -1.16199 D12 3.06045 -0.00001 -0.00080 -0.00318 -0.00398 3.05648 D13 3.10302 0.00007 0.00073 -0.00053 0.00020 3.10323 D14 0.95937 0.00000 0.00047 -0.00093 -0.00047 0.95891 D15 -1.10392 0.00007 -0.00059 -0.00130 -0.00189 -1.10581 D16 -1.24018 0.00009 0.00008 -0.00067 -0.00059 -1.24077 D17 2.89936 0.00002 -0.00019 -0.00107 -0.00126 2.89810 D18 0.83607 0.00010 -0.00124 -0.00144 -0.00268 0.83338 D19 -1.12331 0.00008 0.00044 0.00454 0.00498 -1.11833 D20 3.10543 0.00011 0.00034 0.00409 0.00443 3.10986 D21 1.09603 0.00023 0.00129 0.00403 0.00532 1.10136 D22 -0.45997 0.00006 0.02305 0.01608 0.03913 -0.42084 D23 2.89014 0.00004 0.01964 0.01245 0.03208 2.92222 D24 -2.60071 0.00003 0.02325 0.01579 0.03904 -2.56167 D25 0.74940 0.00001 0.01983 0.01216 0.03199 0.78139 D26 1.66841 0.00007 0.02335 0.01636 0.03971 1.70812 D27 -1.26467 0.00005 0.01994 0.01273 0.03266 -1.23201 D28 -1.44612 0.00007 -0.00434 0.00356 -0.00078 -1.44690 D29 0.65733 0.00003 -0.00578 0.00286 -0.00292 0.65440 D30 2.70647 -0.00002 -0.00554 0.00252 -0.00302 2.70345 D31 1.48920 -0.00004 -0.00940 -0.00755 -0.01695 1.47225 D32 -0.59161 -0.00001 -0.00845 -0.00674 -0.01519 -0.60680 D33 -2.71343 -0.00001 -0.00826 -0.00667 -0.01492 -2.72835 D34 -1.44215 -0.00006 -0.01296 -0.01126 -0.02422 -1.46637 D35 2.76023 -0.00003 -0.01201 -0.01045 -0.02246 2.73777 D36 0.63841 -0.00003 -0.01181 -0.01038 -0.02219 0.61621 D37 -1.67443 0.00028 0.00215 0.00135 0.00350 -1.67093 D38 -1.88867 0.00005 0.01662 -0.00825 0.00836 -1.88031 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.069672 0.001800 NO RMS Displacement 0.018220 0.001200 NO Predicted change in Energy=-1.006277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083272 -2.760780 0.092369 2 6 0 0.819459 -2.157895 0.188418 3 1 0 1.018267 -1.997318 1.247147 4 1 0 1.654534 -2.709138 -0.240073 5 6 0 0.661808 -0.828155 -0.530449 6 1 0 0.476966 -0.990106 -1.596063 7 6 0 -0.510139 -0.014841 0.031539 8 1 0 -0.376853 0.132943 1.108710 9 6 0 -1.818919 -0.658985 -0.238298 10 1 0 -1.895759 -1.340317 -1.076368 11 6 0 -3.055018 -0.204428 0.440257 12 1 0 -3.503747 0.649343 -0.082461 13 1 0 -2.852503 0.121068 1.462654 14 1 0 -3.808989 -0.991226 0.469269 15 8 0 1.872474 -0.095333 -0.565793 16 8 0 2.254868 0.248656 0.762469 17 1 0 1.885512 1.141513 0.815826 18 8 0 -0.592837 1.294323 -0.571284 19 8 0 0.309053 2.187115 0.086539 20 1 0 -0.302579 2.743562 0.578720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089778 0.000000 3 H 1.769116 1.089136 0.000000 4 H 1.770071 1.088496 1.767299 0.000000 5 C 2.162888 1.519813 2.157279 2.146607 0.000000 6 H 2.509971 2.159954 3.064527 2.486050 1.093585 7 C 2.779586 2.526880 2.782794 3.466817 1.533222 8 H 3.081034 2.743363 2.550203 3.744753 2.165494 9 C 2.745788 3.064287 3.470923 4.033361 2.503592 10 H 2.582397 3.104919 3.784431 3.895849 2.664861 11 C 3.935383 4.346381 4.522961 5.377388 3.891799 12 H 4.833131 5.161789 5.405671 6.157280 4.442470 13 H 4.225089 4.505625 4.417790 5.587731 4.150164 14 H 4.141780 4.781477 4.991965 5.771003 4.584108 15 O 3.370864 2.435536 2.762964 2.643022 1.415624 16 O 3.869449 2.860319 2.609310 3.180258 2.317110 17 H 4.430281 3.523664 3.284877 3.999474 2.681325 18 O 4.140526 3.806513 4.091119 4.603051 2.465910 19 O 4.963428 4.376072 4.399940 5.088250 3.097896 20 H 5.530137 5.043371 4.966626 5.850868 3.862313 6 7 8 9 10 6 H 0.000000 7 C 2.138833 0.000000 8 H 3.050581 1.095401 0.000000 9 C 2.687797 1.483455 2.126296 0.000000 10 H 2.454090 2.214562 3.041732 1.082810 0.000000 11 C 4.151964 2.584454 2.780866 1.481554 2.221323 12 H 4.563427 3.068521 3.385708 2.138844 2.744489 13 H 4.655730 2.748315 2.500852 2.137760 3.081824 14 H 4.757626 3.468047 3.667723 2.138087 2.484211 15 O 1.951798 2.457668 2.813458 3.748512 4.001281 16 O 3.202833 2.872099 2.656921 4.291980 4.809767 17 H 3.513547 2.773338 2.494252 4.251562 4.902845 18 O 2.722732 1.443657 2.053737 2.330144 2.982288 19 O 3.599177 2.350044 2.394770 3.568482 4.319296 20 H 4.390632 2.819801 2.664909 3.813677 4.685681 11 12 13 14 15 11 C 0.000000 12 H 1.097048 0.000000 13 H 1.091905 1.758002 0.000000 14 H 1.090122 1.757568 1.771688 0.000000 15 O 5.030330 5.449028 5.146537 5.844057 0.000000 16 O 5.338914 5.834047 5.156722 6.196260 1.424371 17 H 5.134340 5.485733 4.889630 6.090650 1.854409 18 O 3.054801 3.021315 3.258761 4.080456 2.830006 19 O 4.142652 4.114698 4.019661 5.215995 2.842427 20 H 4.035559 3.882060 3.763101 5.124015 3.755009 16 17 18 19 20 16 O 0.000000 17 H 0.967711 0.000000 18 O 3.313871 2.844229 0.000000 19 O 2.828551 2.027404 1.429410 0.000000 20 H 3.577549 2.722228 1.872713 0.962273 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 0.001169 -2.758747 0.133983 2 6 0 0.885679 -2.128957 0.226840 3 1 0 1.072947 -1.947733 1.284340 4 1 0 1.738913 -2.662091 -0.188592 5 6 0 0.694804 -0.814619 -0.512021 6 1 0 0.521581 -0.996915 -1.576300 7 6 0 -0.503504 -0.027298 0.031074 8 1 0 -0.381485 0.139524 1.106799 9 6 0 -1.791585 -0.712423 -0.237426 10 1 0 -1.843504 -1.407509 -1.066062 11 6 0 -3.044534 -0.283856 0.426992 12 1 0 -3.514049 0.549205 -0.110670 13 1 0 -2.858033 0.061792 1.445815 14 1 0 -3.775910 -1.091431 0.462730 15 8 0 1.884262 -0.048007 -0.550538 16 8 0 2.248052 0.325620 0.774941 17 1 0 1.853021 1.208202 0.813205 18 8 0 -0.619625 1.270268 -0.591007 19 8 0 0.252124 2.197771 0.059382 20 1 0 -0.378324 2.743410 0.539781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0822578 1.2774851 0.8940125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2358961667 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2242084430 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001530 -0.000295 -0.004537 Ang= 0.55 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) = -497.836013933 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000015475 -0.000007149 0.000012797 2 6 -0.000035001 -0.000062585 -0.000028579 3 1 -0.000015221 0.000009082 -0.000084687 4 1 -0.000051357 0.000021304 0.000004720 5 6 -0.000108899 0.000075303 0.000083621 6 1 -0.000002253 -0.000037261 0.000018588 7 6 0.000241704 -0.000197333 -0.000009614 8 1 -0.000039781 0.000026648 -0.000013213 9 6 -0.000029889 0.000115542 -0.000096634 10 1 0.000034040 -0.000016556 0.000071814 11 6 -0.000079613 -0.000029661 0.000023502 12 1 0.000056033 -0.000021678 0.000042913 13 1 -0.000005098 -0.000019823 -0.000025791 14 1 0.000036582 0.000042815 -0.000009984 15 8 0.000083988 -0.000029551 0.000071773 16 8 -0.000017785 0.000238807 -0.000064714 17 1 0.000038331 -0.000161829 0.000008575 18 8 -0.000216194 0.000035895 -0.000053207 19 8 0.000053757 0.000099304 0.000134935 20 1 0.000041181 -0.000081274 -0.000086816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241704 RMS 0.000080720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180731 RMS 0.000049037 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 4 5 6 7 8 9 10 11 DE= -9.58D-06 DEPred=-1.01D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 3.0000D-01 3.0522D-01 Trust test= 9.52D-01 RLast= 1.02D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00114 0.00381 0.00516 0.00751 0.00893 Eigenvalues --- 0.00948 0.01608 0.02181 0.03541 0.04339 Eigenvalues --- 0.04782 0.04858 0.05594 0.05716 0.06283 Eigenvalues --- 0.07155 0.07252 0.07571 0.08733 0.15709 Eigenvalues --- 0.15937 0.15995 0.16000 0.16007 0.16010 Eigenvalues --- 0.16061 0.16411 0.17291 0.17822 0.19696 Eigenvalues --- 0.20730 0.21554 0.23047 0.28280 0.29982 Eigenvalues --- 0.30288 0.32789 0.33311 0.33480 0.33839 Eigenvalues --- 0.33969 0.33988 0.34100 0.34229 0.34306 Eigenvalues --- 0.34847 0.35114 0.35988 0.36920 0.38999 Eigenvalues --- 0.43982 0.48696 0.51885 0.54293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.06290372D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96669 0.27464 -0.09219 -0.11568 -0.03345 Iteration 1 RMS(Cart)= 0.00268692 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00001 -0.00001 -0.00003 -0.00004 2.05934 R2 2.05817 -0.00008 0.00001 -0.00018 -0.00018 2.05799 R3 2.05696 -0.00005 0.00004 -0.00016 -0.00012 2.05684 R4 2.87203 -0.00002 0.00002 -0.00006 -0.00004 2.87199 R5 2.06658 -0.00001 -0.00002 0.00001 -0.00001 2.06656 R6 2.89737 -0.00011 0.00005 -0.00037 -0.00033 2.89704 R7 2.67514 0.00011 0.00008 0.00022 0.00030 2.67544 R8 2.07001 -0.00001 0.00008 -0.00003 0.00004 2.07005 R9 2.80332 -0.00004 -0.00003 -0.00007 -0.00010 2.80322 R10 2.72812 0.00006 -0.00019 0.00032 0.00012 2.72824 R11 2.04621 -0.00005 -0.00002 -0.00012 -0.00015 2.04607 R12 2.79973 -0.00001 -0.00003 0.00007 0.00004 2.79977 R13 2.07312 -0.00006 0.00000 -0.00017 -0.00017 2.07295 R14 2.06340 -0.00003 0.00008 -0.00009 -0.00001 2.06339 R15 2.06003 -0.00006 -0.00001 -0.00016 -0.00017 2.05986 R16 2.69167 -0.00003 0.00011 -0.00004 0.00007 2.69174 R17 1.82871 -0.00016 0.00005 -0.00029 -0.00024 1.82847 R18 2.70119 0.00009 -0.00020 0.00048 0.00028 2.70147 R19 1.81843 -0.00012 0.00004 -0.00023 -0.00018 1.81825 A1 1.89489 0.00000 -0.00001 -0.00002 -0.00003 1.89485 A2 1.89721 -0.00001 -0.00003 -0.00005 -0.00008 1.89713 A3 1.93523 0.00004 0.00005 0.00030 0.00035 1.93557 A4 1.89367 0.00002 -0.00001 0.00006 0.00005 1.89372 A5 1.92808 -0.00004 0.00002 -0.00024 -0.00022 1.92786 A6 1.91397 0.00000 -0.00002 -0.00006 -0.00008 1.91389 A7 1.92715 -0.00004 -0.00001 -0.00055 -0.00056 1.92659 A8 1.94984 -0.00005 0.00013 -0.00003 0.00010 1.94994 A9 1.95630 0.00007 0.00014 0.00022 0.00036 1.95666 A10 1.88234 0.00003 -0.00009 0.00004 -0.00006 1.88228 A11 1.76898 -0.00002 -0.00003 -0.00007 -0.00011 1.76887 A12 1.96953 0.00000 -0.00016 0.00036 0.00020 1.96973 A13 1.91665 0.00001 -0.00018 0.00040 0.00021 1.91686 A14 1.95774 -0.00002 0.00016 0.00003 0.00018 1.95792 A15 1.95171 0.00010 -0.00013 0.00055 0.00042 1.95213 A16 1.92282 0.00001 0.00001 -0.00015 -0.00014 1.92269 A17 1.87051 -0.00003 -0.00009 -0.00017 -0.00027 1.87024 A18 1.84136 -0.00008 0.00024 -0.00069 -0.00045 1.84091 A19 2.06760 -0.00003 0.00039 -0.00006 0.00033 2.06792 A20 2.11712 0.00002 -0.00038 0.00015 -0.00024 2.11689 A21 2.08097 0.00002 0.00014 0.00029 0.00042 2.08139 A22 1.94101 -0.00002 0.00005 -0.00013 -0.00008 1.94093 A23 1.94504 0.00000 -0.00012 -0.00002 -0.00014 1.94490 A24 1.94744 0.00000 0.00002 0.00009 0.00011 1.94755 A25 1.86504 0.00000 -0.00015 -0.00011 -0.00026 1.86478 A26 1.86657 0.00002 0.00019 0.00015 0.00033 1.86690 A27 1.89496 0.00000 0.00001 0.00003 0.00004 1.89499 A28 1.90851 0.00018 0.00027 0.00027 0.00054 1.90905 A29 1.74342 0.00001 -0.00016 0.00034 0.00017 1.74360 A30 1.91568 -0.00008 -0.00016 -0.00020 -0.00036 1.91533 A31 1.76758 -0.00008 -0.00010 -0.00044 -0.00054 1.76705 D1 -1.05464 0.00000 0.00044 -0.00119 -0.00074 -1.05538 D2 1.04014 -0.00002 0.00040 -0.00153 -0.00113 1.03901 D3 -3.01283 0.00000 0.00041 -0.00090 -0.00049 -3.01332 D4 3.12697 0.00000 0.00041 -0.00120 -0.00079 3.12619 D5 -1.06143 -0.00002 0.00037 -0.00155 -0.00117 -1.06261 D6 1.16878 0.00000 0.00038 -0.00091 -0.00053 1.16824 D7 1.04061 0.00000 0.00043 -0.00110 -0.00067 1.03993 D8 3.13539 -0.00002 0.00039 -0.00144 -0.00106 3.13433 D9 -0.91759 0.00001 0.00039 -0.00081 -0.00042 -0.91801 D10 0.98233 0.00003 0.00040 0.00124 0.00164 0.98397 D11 -1.16199 0.00002 0.00040 0.00114 0.00154 -1.16045 D12 3.05648 0.00007 0.00008 0.00163 0.00171 3.05819 D13 3.10323 -0.00003 0.00040 0.00057 0.00097 3.10419 D14 0.95891 -0.00004 0.00041 0.00046 0.00087 0.95977 D15 -1.10581 0.00001 0.00008 0.00095 0.00104 -1.10477 D16 -1.24077 -0.00003 0.00023 0.00068 0.00090 -1.23986 D17 2.89810 -0.00004 0.00023 0.00057 0.00080 2.89890 D18 0.83338 0.00001 -0.00009 0.00107 0.00097 0.83436 D19 -1.11833 -0.00005 -0.00060 -0.00200 -0.00260 -1.12093 D20 3.10986 -0.00002 -0.00063 -0.00141 -0.00204 3.10782 D21 1.10136 -0.00005 -0.00043 -0.00156 -0.00200 1.09936 D22 -0.42084 -0.00001 0.00587 0.00104 0.00691 -0.41393 D23 2.92222 -0.00003 0.00506 -0.00114 0.00392 2.92613 D24 -2.56167 -0.00002 0.00599 0.00062 0.00661 -2.55506 D25 0.78139 -0.00004 0.00518 -0.00156 0.00361 0.78500 D26 1.70812 0.00005 0.00596 0.00127 0.00723 1.71535 D27 -1.23201 0.00003 0.00515 -0.00091 0.00423 -1.22777 D28 -1.44690 -0.00002 -0.00172 0.00131 -0.00041 -1.44731 D29 0.65440 0.00003 -0.00209 0.00201 -0.00007 0.65433 D30 2.70345 -0.00001 -0.00199 0.00142 -0.00058 2.70287 D31 1.47225 -0.00002 -0.00235 -0.00129 -0.00364 1.46861 D32 -0.60680 0.00000 -0.00212 -0.00104 -0.00317 -0.60997 D33 -2.72835 -0.00001 -0.00207 -0.00113 -0.00319 -2.73155 D34 -1.46637 -0.00004 -0.00320 -0.00344 -0.00664 -1.47301 D35 2.73777 -0.00002 -0.00297 -0.00320 -0.00617 2.73159 D36 0.61621 -0.00003 -0.00292 -0.00328 -0.00620 0.61001 D37 -1.67093 0.00006 0.00032 0.00296 0.00328 -1.66765 D38 -1.88031 -0.00003 0.00003 -0.00176 -0.00173 -1.88203 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011794 0.001800 NO RMS Displacement 0.002687 0.001200 NO Predicted change in Energy=-1.112604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083141 -2.761376 0.091237 2 6 0 0.819800 -2.158799 0.186997 3 1 0 1.019590 -1.999284 1.245606 4 1 0 1.654245 -2.709867 -0.242785 5 6 0 0.662236 -0.828196 -0.530249 6 1 0 0.477203 -0.989452 -1.595927 7 6 0 -0.509652 -0.015578 0.032395 8 1 0 -0.375923 0.132493 1.109495 9 6 0 -1.818343 -0.660178 -0.236492 10 1 0 -1.894213 -1.346558 -1.070418 11 6 0 -3.054789 -0.202586 0.439433 12 1 0 -3.500527 0.651842 -0.084582 13 1 0 -2.853342 0.123368 1.461890 14 1 0 -3.810383 -0.987723 0.467792 15 8 0 1.872997 -0.095219 -0.565494 16 8 0 2.254963 0.250694 0.762432 17 1 0 1.882962 1.142326 0.815627 18 8 0 -0.594024 1.293638 -0.570241 19 8 0 0.307491 2.187004 0.087638 20 1 0 -0.304825 2.743453 0.578774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089757 0.000000 3 H 1.769002 1.089043 0.000000 4 H 1.769953 1.088433 1.767208 0.000000 5 C 2.163104 1.519794 2.157037 2.146487 0.000000 6 H 2.510024 2.159528 3.064026 2.485206 1.093577 7 C 2.779349 2.526804 2.783083 3.466607 1.533048 8 H 3.081729 2.744226 2.551559 3.745564 2.165515 9 C 2.744698 3.063496 3.470401 4.032385 2.503556 10 H 2.575100 3.099467 3.778925 3.890391 2.663816 11 C 3.936920 4.347751 4.525329 5.378372 3.892036 12 H 4.833166 5.161267 5.406415 6.156118 4.440464 13 H 4.227819 4.508393 4.421768 5.590302 4.151310 14 H 4.144873 4.784230 4.995687 5.773462 4.585395 15 O 3.371375 2.435945 2.762942 2.643554 1.415783 16 O 3.871666 2.862948 2.611896 3.183747 2.317715 17 H 4.430484 3.524615 3.286336 4.001492 2.680393 18 O 4.140253 3.806787 4.091990 4.603259 2.466164 19 O 4.963777 4.377024 4.401475 5.089428 3.098235 20 H 5.530822 5.044834 4.969135 5.852488 3.862876 6 7 8 9 10 6 H 0.000000 7 C 2.138632 0.000000 8 H 3.050556 1.095424 0.000000 9 C 2.688125 1.483401 2.126166 0.000000 10 H 2.455055 2.214658 3.040529 1.082731 0.000000 11 C 4.151725 2.584255 2.781652 1.481575 2.221544 12 H 4.560739 3.066670 3.385069 2.138741 2.746947 13 H 4.656301 2.748753 2.502373 2.137679 3.081103 14 H 4.758396 3.468351 3.669085 2.138113 2.483256 15 O 1.951842 2.457811 2.813375 3.748788 4.001584 16 O 3.203162 2.871751 2.656310 4.291777 4.808972 17 H 3.512297 2.771065 2.491722 4.249192 4.900894 18 O 2.722510 1.443723 2.053615 2.329751 2.985180 19 O 3.599037 2.349925 2.394214 3.568007 4.321418 20 H 4.390384 2.820060 2.665302 3.813148 4.687662 11 12 13 14 15 11 C 0.000000 12 H 1.096960 0.000000 13 H 1.091900 1.757757 0.000000 14 H 1.090030 1.757640 1.771633 0.000000 15 O 5.030357 5.446479 5.147461 5.845088 0.000000 16 O 5.338844 5.831296 5.157541 6.197492 1.424408 17 H 5.131442 5.480228 4.887587 6.088701 1.854484 18 O 3.051802 3.015879 3.256318 4.077632 2.831102 19 O 4.139907 4.109426 4.017217 5.213473 2.843578 20 H 4.032477 3.876517 3.760277 5.120833 3.756371 16 17 18 19 20 16 O 0.000000 17 H 0.967585 0.000000 18 O 3.313680 2.842356 0.000000 19 O 2.827948 2.025693 1.429559 0.000000 20 H 3.577722 2.721420 1.872388 0.962175 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 0.003393 -2.759314 0.134685 2 6 0 0.887654 -2.129112 0.226872 3 1 0 1.075692 -1.947983 1.284156 4 1 0 1.740694 -2.661801 -0.189363 5 6 0 0.695947 -0.814587 -0.511398 6 1 0 0.522757 -0.997129 -1.575633 7 6 0 -0.502918 -0.028414 0.031640 8 1 0 -0.380698 0.139614 1.107178 9 6 0 -1.790373 -0.715121 -0.235516 10 1 0 -1.840608 -1.415829 -1.059404 11 6 0 -3.044123 -0.283984 0.425768 12 1 0 -3.511211 0.549052 -0.113864 13 1 0 -2.859062 0.063002 1.444394 14 1 0 -3.776580 -1.090461 0.461354 15 8 0 1.884939 -0.046975 -0.550275 16 8 0 2.247834 0.329829 0.774589 17 1 0 1.849548 1.210846 0.811982 18 8 0 -0.621597 1.268599 -0.591261 19 8 0 0.249014 2.197798 0.058558 20 1 0 -0.382560 2.743306 0.537427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0822893 1.2777096 0.8939225 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2360936077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2244035279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000025 -0.000458 Ang= 0.06 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) = -497.836014929 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000007385 0.000007931 0.000003991 2 6 0.000013878 -0.000006219 0.000012656 3 1 0.000003551 0.000001021 -0.000004806 4 1 -0.000015186 0.000005048 -0.000004109 5 6 -0.000061745 0.000071038 -0.000017460 6 1 -0.000000197 -0.000001666 0.000001948 7 6 0.000108982 -0.000103371 -0.000012734 8 1 -0.000019474 0.000014838 -0.000005779 9 6 -0.000046433 0.000033240 -0.000042660 10 1 0.000012427 -0.000006784 0.000028111 11 6 -0.000024688 -0.000030335 0.000002678 12 1 0.000022521 0.000007297 0.000021160 13 1 0.000000736 -0.000013433 0.000003225 14 1 0.000015207 0.000018022 -0.000010514 15 8 0.000017682 -0.000025303 0.000082147 16 8 -0.000028453 0.000003634 -0.000073991 17 1 0.000010475 -0.000010655 0.000003875 18 8 -0.000059159 -0.000004108 -0.000004498 19 8 0.000010631 0.000044858 0.000031081 20 1 0.000031859 -0.000005054 -0.000014321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108982 RMS 0.000032901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071696 RMS 0.000017976 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 4 5 6 7 8 9 10 11 12 DE= -9.95D-07 DEPred=-1.11D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9673D-02 Trust test= 8.95D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00108 0.00376 0.00541 0.00744 0.00799 Eigenvalues --- 0.00943 0.01590 0.02228 0.03644 0.04468 Eigenvalues --- 0.04787 0.04843 0.05592 0.05718 0.06306 Eigenvalues --- 0.07155 0.07240 0.07578 0.08786 0.15712 Eigenvalues --- 0.15935 0.15991 0.16000 0.16008 0.16028 Eigenvalues --- 0.16067 0.16694 0.17257 0.18181 0.19875 Eigenvalues --- 0.20741 0.21543 0.22923 0.27967 0.30000 Eigenvalues --- 0.30520 0.32879 0.33307 0.33498 0.33840 Eigenvalues --- 0.33951 0.33984 0.34097 0.34276 0.34352 Eigenvalues --- 0.34618 0.34893 0.36075 0.36485 0.39060 Eigenvalues --- 0.45285 0.48161 0.52008 0.53867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.13452230D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25601 -0.19238 -0.18304 0.08136 0.03804 Iteration 1 RMS(Cart)= 0.00137616 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 -0.00001 -0.00002 -0.00002 -0.00004 2.05930 R2 2.05799 0.00000 -0.00005 0.00003 -0.00003 2.05797 R3 2.05684 -0.00001 -0.00005 0.00000 -0.00006 2.05678 R4 2.87199 0.00000 -0.00005 0.00005 0.00000 2.87200 R5 2.06656 0.00000 0.00000 0.00000 -0.00001 2.06655 R6 2.89704 -0.00007 -0.00014 -0.00018 -0.00033 2.89671 R7 2.67544 -0.00002 0.00003 0.00000 0.00003 2.67547 R8 2.07005 -0.00001 0.00000 0.00000 0.00000 2.07005 R9 2.80322 0.00002 -0.00003 0.00006 0.00003 2.80325 R10 2.72824 0.00003 0.00009 0.00003 0.00013 2.72837 R11 2.04607 -0.00002 -0.00005 -0.00003 -0.00008 2.04598 R12 2.79977 -0.00001 0.00002 -0.00005 -0.00004 2.79973 R13 2.07295 -0.00001 -0.00006 -0.00001 -0.00007 2.07288 R14 2.06339 0.00000 -0.00002 0.00002 0.00000 2.06340 R15 2.05986 -0.00002 -0.00006 -0.00004 -0.00011 2.05975 R16 2.69174 -0.00007 -0.00002 -0.00014 -0.00016 2.69159 R17 1.82847 -0.00001 -0.00009 0.00003 -0.00006 1.82841 R18 2.70147 0.00006 0.00015 0.00010 0.00025 2.70172 R19 1.81825 -0.00003 -0.00007 -0.00002 -0.00010 1.81815 A1 1.89485 0.00000 -0.00001 0.00000 -0.00001 1.89484 A2 1.89713 0.00000 -0.00002 0.00000 -0.00002 1.89711 A3 1.93557 0.00000 0.00011 -0.00001 0.00010 1.93567 A4 1.89372 0.00000 0.00002 0.00002 0.00004 1.89376 A5 1.92786 0.00000 -0.00007 0.00000 -0.00007 1.92780 A6 1.91389 0.00000 -0.00003 -0.00001 -0.00004 1.91385 A7 1.92659 0.00001 -0.00008 0.00010 0.00002 1.92661 A8 1.94994 -0.00002 0.00002 -0.00016 -0.00014 1.94981 A9 1.95666 -0.00002 0.00001 -0.00027 -0.00026 1.95640 A10 1.88228 0.00000 0.00006 0.00000 0.00006 1.88233 A11 1.76887 0.00000 -0.00002 0.00012 0.00010 1.76897 A12 1.96973 0.00003 0.00002 0.00024 0.00025 1.96998 A13 1.91686 0.00000 0.00007 0.00014 0.00021 1.91707 A14 1.95792 -0.00001 0.00007 -0.00010 -0.00003 1.95789 A15 1.95213 0.00002 0.00011 0.00017 0.00028 1.95241 A16 1.92269 0.00001 -0.00004 0.00008 0.00003 1.92272 A17 1.87024 -0.00001 -0.00007 -0.00004 -0.00012 1.87013 A18 1.84091 -0.00002 -0.00014 -0.00027 -0.00040 1.84050 A19 2.06792 -0.00002 0.00007 -0.00002 0.00005 2.06797 A20 2.11689 0.00001 -0.00005 0.00006 0.00001 2.11690 A21 2.08139 0.00001 0.00012 0.00012 0.00024 2.08163 A22 1.94093 0.00000 -0.00003 -0.00001 -0.00004 1.94090 A23 1.94490 0.00000 -0.00003 -0.00006 -0.00009 1.94481 A24 1.94755 0.00000 0.00003 -0.00002 0.00001 1.94756 A25 1.86478 0.00000 -0.00007 -0.00005 -0.00012 1.86466 A26 1.86690 0.00001 0.00008 0.00012 0.00021 1.86711 A27 1.89499 0.00000 0.00001 0.00003 0.00004 1.89503 A28 1.90905 0.00002 -0.00006 0.00023 0.00017 1.90922 A29 1.74360 0.00001 0.00005 0.00000 0.00005 1.74365 A30 1.91533 0.00002 0.00001 -0.00001 0.00000 1.91533 A31 1.76705 0.00003 -0.00006 -0.00003 -0.00009 1.76696 D1 -1.05538 -0.00001 -0.00033 -0.00087 -0.00121 -1.05659 D2 1.03901 -0.00001 -0.00031 -0.00091 -0.00121 1.03780 D3 -3.01332 0.00000 -0.00026 -0.00093 -0.00119 -3.01452 D4 3.12619 0.00000 -0.00035 -0.00086 -0.00121 3.12497 D5 -1.06261 -0.00001 -0.00032 -0.00090 -0.00122 -1.06383 D6 1.16824 0.00000 -0.00028 -0.00092 -0.00120 1.16705 D7 1.03993 0.00000 -0.00031 -0.00088 -0.00119 1.03874 D8 3.13433 -0.00001 -0.00028 -0.00092 -0.00120 3.13313 D9 -0.91801 0.00000 -0.00024 -0.00094 -0.00118 -0.91919 D10 0.98397 -0.00001 0.00043 -0.00110 -0.00067 0.98330 D11 -1.16045 -0.00002 0.00039 -0.00124 -0.00085 -1.16130 D12 3.05819 -0.00001 0.00045 -0.00095 -0.00050 3.05769 D13 3.10419 -0.00001 0.00037 -0.00108 -0.00070 3.10349 D14 0.95977 -0.00002 0.00034 -0.00121 -0.00087 0.95890 D15 -1.10477 0.00000 0.00040 -0.00093 -0.00053 -1.10530 D16 -1.23986 0.00001 0.00039 -0.00081 -0.00042 -1.24028 D17 2.89890 0.00000 0.00035 -0.00094 -0.00059 2.89831 D18 0.83436 0.00001 0.00041 -0.00066 -0.00024 0.83411 D19 -1.12093 0.00000 -0.00046 0.00033 -0.00014 -1.12106 D20 3.10782 0.00000 -0.00036 0.00026 -0.00010 3.10772 D21 1.09936 -0.00002 -0.00042 0.00009 -0.00033 1.09903 D22 -0.41393 -0.00001 0.00159 -0.00010 0.00150 -0.41243 D23 2.92613 -0.00002 0.00077 -0.00105 -0.00028 2.92585 D24 -2.55506 -0.00001 0.00149 -0.00027 0.00122 -2.55383 D25 0.78500 -0.00002 0.00067 -0.00123 -0.00055 0.78445 D26 1.71535 0.00001 0.00167 -0.00011 0.00156 1.71691 D27 -1.22777 0.00000 0.00085 -0.00107 -0.00022 -1.22799 D28 -1.44731 0.00001 0.00050 0.00059 0.00109 -1.44622 D29 0.65433 0.00002 0.00060 0.00084 0.00144 0.65577 D30 2.70287 0.00002 0.00045 0.00078 0.00122 2.70409 D31 1.46861 -0.00002 -0.00092 -0.00183 -0.00275 1.46586 D32 -0.60997 -0.00001 -0.00080 -0.00172 -0.00251 -0.61248 D33 -2.73155 -0.00001 -0.00081 -0.00170 -0.00250 -2.73405 D34 -1.47301 -0.00002 -0.00174 -0.00278 -0.00452 -1.47753 D35 2.73159 -0.00002 -0.00162 -0.00267 -0.00428 2.72731 D36 0.61001 -0.00002 -0.00163 -0.00264 -0.00427 0.60574 D37 -1.66765 -0.00001 0.00062 0.00017 0.00079 -1.66686 D38 -1.88203 -0.00002 -0.00213 0.00000 -0.00213 -1.88416 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006590 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-2.990750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083423 -2.760770 0.093064 2 6 0 0.819855 -2.158514 0.187396 3 1 0 1.021045 -1.998601 1.245666 4 1 0 1.653498 -2.710088 -0.243218 5 6 0 0.662014 -0.828119 -0.530181 6 1 0 0.476789 -0.989666 -1.595778 7 6 0 -0.509762 -0.015718 0.032536 8 1 0 -0.376341 0.132114 1.109706 9 6 0 -1.818466 -0.660084 -0.236933 10 1 0 -1.893909 -1.347133 -1.070290 11 6 0 -3.054953 -0.202944 0.439180 12 1 0 -3.499050 0.653596 -0.082699 13 1 0 -2.853929 0.119881 1.462714 14 1 0 -3.811457 -0.987221 0.464683 15 8 0 1.872881 -0.095295 -0.565694 16 8 0 2.255089 0.251094 0.761948 17 1 0 1.882600 1.142489 0.815140 18 8 0 -0.594466 1.293759 -0.569644 19 8 0 0.308053 2.186793 0.087597 20 1 0 -0.303744 2.744427 0.577937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089735 0.000000 3 H 1.768967 1.089030 0.000000 4 H 1.769901 1.088403 1.767197 0.000000 5 C 2.163158 1.519796 2.156980 2.146438 0.000000 6 H 2.510544 2.159539 3.063979 2.484736 1.093574 7 C 2.778622 2.526547 2.783321 3.466319 1.532875 8 H 3.080282 2.743814 2.551689 3.745499 2.165516 9 C 2.744477 3.063672 3.471678 4.032008 2.503400 10 H 2.574805 3.099133 3.779553 3.889189 2.663426 11 C 3.936021 4.347619 4.526430 5.377820 3.891831 12 H 4.832732 5.160800 5.406474 6.155395 4.439615 13 H 4.224901 4.507129 4.421594 5.588902 4.151167 14 H 4.145095 4.785172 4.998590 5.773658 4.585522 15 O 3.371326 2.435750 2.762104 2.643721 1.415800 16 O 3.871353 2.862904 2.611125 3.184474 2.317798 17 H 4.429680 3.524217 3.285433 4.001869 2.680115 18 O 4.139994 3.806784 4.092048 4.603334 2.466306 19 O 4.963030 4.376482 4.400796 5.089117 3.097844 20 H 5.530898 5.045179 4.969632 5.852933 3.863121 6 7 8 9 10 6 H 0.000000 7 C 2.138520 0.000000 8 H 3.050552 1.095423 0.000000 9 C 2.687615 1.483417 2.126203 0.000000 10 H 2.454410 2.214668 3.040324 1.082687 0.000000 11 C 4.151287 2.584262 2.781516 1.481556 2.221642 12 H 4.560375 3.065470 3.383059 2.138670 2.748588 13 H 4.656087 2.749348 2.502640 2.137599 3.080564 14 H 4.757579 3.468682 3.670012 2.138060 2.482472 15 O 1.951934 2.457885 2.813837 3.748747 4.001302 16 O 3.203235 2.871869 2.656975 4.292069 4.808910 17 H 3.512110 2.770796 2.492076 4.249002 4.900519 18 O 2.722971 1.443789 2.053587 2.329458 2.985550 19 O 3.598906 2.350087 2.394746 3.568208 4.321802 20 H 4.390641 2.821047 2.666876 3.814327 4.688938 11 12 13 14 15 11 C 0.000000 12 H 1.096923 0.000000 13 H 1.091902 1.757650 0.000000 14 H 1.089972 1.757699 1.771610 0.000000 15 O 5.030398 5.445344 5.148152 5.845417 0.000000 16 O 5.339183 5.829713 5.158522 6.198772 1.424326 17 H 5.131371 5.477892 4.888741 6.089398 1.854429 18 O 3.051531 3.013890 3.257859 4.076976 2.831482 19 O 4.140563 4.107764 4.020099 5.214108 2.843133 20 H 4.034278 3.875306 3.764906 5.122702 3.756276 16 17 18 19 20 16 O 0.000000 17 H 0.967554 0.000000 18 O 3.313647 2.841895 0.000000 19 O 2.827124 2.024621 1.429691 0.000000 20 H 3.577457 2.720767 1.872405 0.962125 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 0.002196 -2.758713 0.136430 2 6 0 0.887024 -2.129139 0.227205 3 1 0 1.076526 -1.947673 1.284155 4 1 0 1.739100 -2.662638 -0.189889 5 6 0 0.695473 -0.814748 -0.511351 6 1 0 0.522023 -0.997493 -1.575504 7 6 0 -0.503007 -0.028408 0.031808 8 1 0 -0.381019 0.139297 1.107422 9 6 0 -1.790709 -0.714456 -0.235939 10 1 0 -1.840745 -1.415769 -1.059267 11 6 0 -3.044336 -0.283374 0.425570 12 1 0 -3.509592 0.552023 -0.111913 13 1 0 -2.859486 0.060393 1.445327 14 1 0 -3.777975 -1.088821 0.458268 15 8 0 1.884829 -0.047682 -0.550484 16 8 0 2.248099 0.329438 0.774098 17 1 0 1.849624 1.210334 0.811522 18 8 0 -0.621608 1.268923 -0.590601 19 8 0 0.250336 2.197499 0.058611 20 1 0 -0.380561 2.744389 0.536696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0826146 1.2776818 0.8939038 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2438714052 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2321819421 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000023 0.000158 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) = -497.836015426 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000006999 -0.000001508 -0.000000487 2 6 0.000003135 -0.000011433 0.000004503 3 1 0.000004321 0.000004784 0.000001438 4 1 0.000001005 -0.000005652 -0.000004910 5 6 0.000008505 0.000016315 -0.000003256 6 1 0.000008837 0.000006253 0.000001286 7 6 0.000009179 0.000016913 -0.000010440 8 1 -0.000007615 0.000005873 0.000001477 9 6 -0.000020402 -0.000005355 0.000004997 10 1 0.000005676 -0.000004977 0.000001863 11 6 -0.000001155 -0.000026388 -0.000003237 12 1 0.000005214 0.000021554 0.000011411 13 1 0.000000660 -0.000008000 0.000016577 14 1 -0.000001926 0.000007453 -0.000009605 15 8 0.000002181 -0.000003374 0.000015116 16 8 -0.000015695 -0.000040715 -0.000035664 17 1 0.000000222 0.000025238 0.000004681 18 8 0.000007833 -0.000003316 0.000006768 19 8 -0.000004956 -0.000004583 -0.000016429 20 1 0.000001979 0.000010919 0.000013913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040715 RMS 0.000011928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034297 RMS 0.000010046 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 4 5 6 7 8 9 10 11 12 13 DE= -4.97D-07 DEPred=-2.99D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00105 0.00268 0.00450 0.00549 0.00804 Eigenvalues --- 0.01005 0.01577 0.02440 0.03608 0.04487 Eigenvalues --- 0.04792 0.04955 0.05592 0.05720 0.06313 Eigenvalues --- 0.07155 0.07232 0.07575 0.08839 0.15637 Eigenvalues --- 0.15955 0.15994 0.16000 0.16031 0.16053 Eigenvalues --- 0.16079 0.16712 0.17254 0.18602 0.19810 Eigenvalues --- 0.20822 0.21463 0.22963 0.28242 0.30240 Eigenvalues --- 0.30524 0.33094 0.33474 0.33547 0.33835 Eigenvalues --- 0.33936 0.34045 0.34086 0.34284 0.34392 Eigenvalues --- 0.34871 0.35328 0.35963 0.37322 0.39081 Eigenvalues --- 0.45714 0.48148 0.52330 0.56601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.74398927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.99310 -0.99191 -0.03808 0.06591 -0.02903 Iteration 1 RMS(Cart)= 0.00264386 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00001 -0.00003 0.00002 -0.00001 2.05929 R2 2.05797 0.00001 -0.00002 -0.00002 -0.00004 2.05792 R3 2.05678 0.00000 -0.00005 0.00000 -0.00004 2.05674 R4 2.87200 0.00002 0.00002 0.00007 0.00009 2.87209 R5 2.06655 -0.00001 0.00000 -0.00004 -0.00005 2.06651 R6 2.89671 0.00001 -0.00029 0.00005 -0.00024 2.89647 R7 2.67547 -0.00002 0.00004 -0.00004 0.00000 2.67548 R8 2.07005 0.00000 0.00000 -0.00001 -0.00002 2.07003 R9 2.80325 0.00002 0.00004 0.00004 0.00008 2.80333 R10 2.72837 0.00000 0.00011 0.00001 0.00012 2.72848 R11 2.04598 0.00000 -0.00007 -0.00001 -0.00008 2.04591 R12 2.79973 0.00000 -0.00003 -0.00001 -0.00004 2.79969 R13 2.07288 0.00001 -0.00006 0.00002 -0.00004 2.07285 R14 2.06340 0.00001 0.00000 0.00004 0.00004 2.06343 R15 2.05975 0.00000 -0.00009 -0.00004 -0.00013 2.05962 R16 2.69159 -0.00003 -0.00016 -0.00009 -0.00025 2.69134 R17 1.82841 0.00003 -0.00004 0.00001 -0.00004 1.82838 R18 2.70172 0.00000 0.00022 0.00001 0.00023 2.70195 R19 1.81815 0.00001 -0.00008 0.00000 -0.00008 1.81807 A1 1.89484 0.00000 -0.00001 0.00001 0.00001 1.89485 A2 1.89711 0.00000 -0.00001 0.00001 0.00000 1.89711 A3 1.93567 0.00000 0.00007 0.00006 0.00013 1.93580 A4 1.89376 0.00000 0.00004 0.00000 0.00004 1.89380 A5 1.92780 -0.00001 -0.00006 -0.00016 -0.00022 1.92757 A6 1.91385 0.00001 -0.00003 0.00008 0.00005 1.91390 A7 1.92661 0.00001 -0.00002 -0.00001 -0.00004 1.92657 A8 1.94981 -0.00001 -0.00017 0.00000 -0.00017 1.94964 A9 1.95640 -0.00001 -0.00021 0.00008 -0.00013 1.95627 A10 1.88233 0.00000 0.00005 0.00000 0.00005 1.88239 A11 1.76897 -0.00001 0.00011 -0.00019 -0.00008 1.76889 A12 1.96998 0.00002 0.00028 0.00009 0.00037 1.97035 A13 1.91707 0.00000 0.00023 0.00002 0.00025 1.91732 A14 1.95789 -0.00001 -0.00007 -0.00009 -0.00016 1.95773 A15 1.95241 0.00001 0.00029 0.00010 0.00039 1.95280 A16 1.92272 0.00000 0.00004 -0.00003 0.00001 1.92273 A17 1.87013 0.00000 -0.00010 0.00002 -0.00007 1.87005 A18 1.84050 0.00000 -0.00041 -0.00003 -0.00044 1.84007 A19 2.06797 -0.00001 -0.00001 -0.00009 -0.00011 2.06786 A20 2.11690 0.00001 0.00007 -0.00001 0.00006 2.11697 A21 2.08163 0.00001 0.00021 0.00009 0.00029 2.08193 A22 1.94090 0.00000 -0.00004 0.00003 -0.00001 1.94088 A23 1.94481 0.00000 -0.00007 -0.00003 -0.00011 1.94470 A24 1.94756 0.00000 0.00000 0.00004 0.00004 1.94760 A25 1.86466 0.00000 -0.00009 -0.00009 -0.00019 1.86447 A26 1.86711 0.00000 0.00017 0.00006 0.00023 1.86734 A27 1.89503 0.00000 0.00003 0.00000 0.00004 1.89506 A28 1.90922 -0.00003 0.00023 -0.00015 0.00008 1.90930 A29 1.74365 0.00001 0.00006 0.00010 0.00017 1.74381 A30 1.91533 0.00002 -0.00006 0.00014 0.00008 1.91541 A31 1.76696 0.00002 -0.00012 0.00010 -0.00002 1.76694 D1 -1.05659 0.00000 -0.00120 -0.00066 -0.00186 -1.05845 D2 1.03780 -0.00001 -0.00126 -0.00066 -0.00193 1.03587 D3 -3.01452 0.00000 -0.00120 -0.00047 -0.00167 -3.01619 D4 3.12497 0.00000 -0.00120 -0.00061 -0.00181 3.12317 D5 -1.06383 0.00000 -0.00126 -0.00061 -0.00187 -1.06570 D6 1.16705 0.00000 -0.00120 -0.00042 -0.00162 1.16543 D7 1.03874 0.00000 -0.00119 -0.00056 -0.00175 1.03699 D8 3.13313 0.00000 -0.00125 -0.00057 -0.00182 3.13131 D9 -0.91919 0.00000 -0.00119 -0.00037 -0.00156 -0.92075 D10 0.98330 -0.00001 -0.00057 0.00010 -0.00047 0.98283 D11 -1.16130 0.00000 -0.00073 0.00018 -0.00055 -1.16185 D12 3.05769 0.00000 -0.00036 0.00021 -0.00015 3.05754 D13 3.10349 0.00000 -0.00067 0.00009 -0.00059 3.10291 D14 0.95890 0.00000 -0.00083 0.00017 -0.00066 0.95823 D15 -1.10530 0.00000 -0.00046 0.00019 -0.00027 -1.10557 D16 -1.24028 0.00000 -0.00037 -0.00009 -0.00046 -1.24074 D17 2.89831 0.00000 -0.00053 0.00000 -0.00054 2.89777 D18 0.83411 0.00001 -0.00016 0.00002 -0.00014 0.83397 D19 -1.12106 0.00001 -0.00024 -0.00019 -0.00043 -1.12150 D20 3.10772 0.00000 -0.00019 -0.00010 -0.00029 3.10743 D21 1.09903 0.00000 -0.00042 -0.00004 -0.00046 1.09857 D22 -0.41243 -0.00001 0.00054 -0.00106 -0.00052 -0.41295 D23 2.92585 -0.00001 -0.00104 -0.00098 -0.00203 2.92383 D24 -2.55383 -0.00001 0.00027 -0.00100 -0.00074 -2.55457 D25 0.78445 -0.00001 -0.00131 -0.00093 -0.00224 0.78221 D26 1.71691 -0.00001 0.00058 -0.00100 -0.00042 1.71649 D27 -1.22799 -0.00001 -0.00100 -0.00093 -0.00193 -1.22992 D28 -1.44622 0.00000 0.00111 0.00008 0.00118 -1.44503 D29 0.65577 0.00001 0.00150 0.00018 0.00168 0.65745 D30 2.70409 0.00001 0.00129 0.00014 0.00144 2.70553 D31 1.46586 -0.00002 -0.00231 -0.00299 -0.00530 1.46057 D32 -0.61248 -0.00001 -0.00212 -0.00286 -0.00498 -0.61746 D33 -2.73405 -0.00001 -0.00211 -0.00287 -0.00498 -2.73904 D34 -1.47753 -0.00002 -0.00388 -0.00289 -0.00677 -1.48430 D35 2.72731 -0.00001 -0.00369 -0.00277 -0.00646 2.72086 D36 0.60574 -0.00001 -0.00368 -0.00277 -0.00646 0.59928 D37 -1.66686 -0.00001 0.00070 -0.00010 0.00060 -1.66626 D38 -1.88416 0.00000 -0.00142 0.00068 -0.00073 -1.88489 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.014744 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-3.156965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.084589 -2.759594 0.095824 2 6 0 0.819397 -2.158134 0.188350 3 1 0 1.022233 -1.997479 1.246169 4 1 0 1.651869 -2.710864 -0.242987 5 6 0 0.661912 -0.828019 -0.529924 6 1 0 0.476844 -0.990088 -1.595443 7 6 0 -0.509823 -0.015430 0.032259 8 1 0 -0.377043 0.132530 1.109482 9 6 0 -1.818489 -0.659665 -0.237944 10 1 0 -1.893572 -1.346243 -1.071670 11 6 0 -3.054890 -0.204173 0.439390 12 1 0 -3.496477 0.656542 -0.077687 13 1 0 -2.854376 0.112079 1.465096 14 1 0 -3.812939 -0.987025 0.459276 15 8 0 1.873062 -0.095676 -0.565714 16 8 0 2.255081 0.251715 0.761580 17 1 0 1.882490 1.143077 0.814248 18 8 0 -0.594715 1.294072 -0.569993 19 8 0 0.308767 2.187054 0.086259 20 1 0 -0.302416 2.745322 0.576558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089728 0.000000 3 H 1.768946 1.089006 0.000000 4 H 1.769874 1.088380 1.767186 0.000000 5 C 2.163285 1.519843 2.156843 2.146498 0.000000 6 H 2.511323 2.159535 3.063829 2.484128 1.093549 7 C 2.777643 2.526336 2.783755 3.466128 1.532748 8 H 3.078541 2.743555 2.552175 3.745738 2.165580 9 C 2.743630 3.063589 3.473044 4.031231 2.503195 10 H 2.575465 3.099519 3.781323 3.888323 2.663183 11 C 3.933307 4.346388 4.526563 5.376125 3.891449 12 H 4.831259 5.159452 5.405105 6.154040 4.438540 13 H 4.218190 4.503394 4.418852 5.585051 4.150683 14 H 4.144235 4.785753 5.001910 5.773121 4.585640 15 O 3.371423 2.435684 2.761102 2.644294 1.415801 16 O 3.871081 2.863067 2.610290 3.185890 2.317757 17 H 4.429037 3.524189 3.284766 4.002973 2.679893 18 O 4.139534 3.806904 4.092343 4.603649 2.466574 19 O 4.962271 4.376279 4.400538 5.089393 3.097589 20 H 5.530158 5.045101 4.969631 5.853277 3.863029 6 7 8 9 10 6 H 0.000000 7 C 2.138431 0.000000 8 H 3.050576 1.095414 0.000000 9 C 2.687106 1.483460 2.126239 0.000000 10 H 2.453581 2.214607 3.040403 1.082647 0.000000 11 C 4.151067 2.584327 2.780873 1.481534 2.221775 12 H 4.560949 3.063288 3.378583 2.138628 2.751082 13 H 4.656039 2.750674 2.502810 2.137520 3.079776 14 H 4.756482 3.469426 3.671723 2.138016 2.481290 15 O 1.951856 2.458080 2.814487 3.748742 4.000930 16 O 3.203086 2.871929 2.657691 4.292276 4.808909 17 H 3.511815 2.770706 2.492762 4.249027 4.900209 18 O 2.723448 1.443852 2.053581 2.329156 2.984958 19 O 3.598694 2.350306 2.395493 3.568492 4.321491 20 H 4.390685 2.821529 2.667631 3.815210 4.689278 11 12 13 14 15 11 C 0.000000 12 H 1.096904 0.000000 13 H 1.091921 1.757530 0.000000 14 H 1.089904 1.757780 1.771594 0.000000 15 O 5.030579 5.443891 5.149371 5.846000 0.000000 16 O 5.339236 5.826549 5.159553 6.200543 1.424194 17 H 5.131601 5.474080 4.891264 6.091080 1.854425 18 O 3.052221 3.011483 3.262631 4.076734 2.832197 19 O 4.142084 4.104781 4.026436 5.215590 2.843051 20 H 4.036638 3.872087 3.773058 5.125226 3.756163 16 17 18 19 20 16 O 0.000000 17 H 0.967535 0.000000 18 O 3.313749 2.841737 0.000000 19 O 2.826612 2.023972 1.429812 0.000000 20 H 3.576745 2.719835 1.872470 0.962082 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 -0.001060 -2.757673 0.137949 2 6 0 0.884973 -2.129596 0.227233 3 1 0 1.076262 -1.948027 1.283820 4 1 0 1.735515 -2.664707 -0.190868 5 6 0 0.694736 -0.814969 -0.511337 6 1 0 0.521298 -0.997559 -1.575494 7 6 0 -0.503115 -0.027846 0.031715 8 1 0 -0.381622 0.139332 1.107458 9 6 0 -1.791287 -0.712693 -0.237084 10 1 0 -1.841508 -1.413072 -1.061142 11 6 0 -3.044457 -0.282657 0.425922 12 1 0 -3.506753 0.557669 -0.106369 13 1 0 -2.859669 0.053902 1.448112 14 1 0 -3.780233 -1.086282 0.452580 15 8 0 1.884952 -0.049231 -0.550378 16 8 0 2.248315 0.327937 0.774024 17 1 0 1.850389 1.209063 0.811382 18 8 0 -0.620969 1.269907 -0.590102 19 8 0 0.252643 2.197473 0.058578 20 1 0 -0.377245 2.745232 0.536911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824385 1.2776897 0.8938828 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2411380094 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2294489391 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000004 0.000357 Ang= -0.04 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) = -497.836016002 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000013627 -0.000000668 -0.000008075 2 6 0.000001741 0.000011522 -0.000001458 3 1 0.000005405 -0.000000585 0.000019157 4 1 0.000014964 -0.000009004 -0.000006417 5 6 0.000058644 -0.000048101 -0.000024373 6 1 -0.000004636 0.000006360 -0.000013299 7 6 -0.000086901 0.000119985 -0.000000224 8 1 0.000008886 -0.000005515 0.000008467 9 6 0.000011657 -0.000040217 0.000043705 10 1 -0.000004592 -0.000004015 -0.000021431 11 6 0.000016586 -0.000016940 -0.000008351 12 1 -0.000005463 0.000030874 0.000001893 13 1 0.000000189 -0.000004060 0.000027699 14 1 -0.000014694 -0.000001138 -0.000006944 15 8 -0.000031963 0.000015298 -0.000035499 16 8 0.000021101 -0.000063257 0.000038135 17 1 -0.000012689 0.000045277 -0.000007635 18 8 0.000075594 -0.000001208 0.000012111 19 8 -0.000009244 -0.000062425 -0.000051174 20 1 -0.000030959 0.000027816 0.000033712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119985 RMS 0.000032325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060942 RMS 0.000016725 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 4 5 6 7 8 9 10 11 12 13 14 DE= -5.76D-07 DEPred=-3.16D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.61D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00086 0.00157 0.00416 0.00544 0.00801 Eigenvalues --- 0.01039 0.01689 0.02464 0.03585 0.04517 Eigenvalues --- 0.04816 0.04972 0.05593 0.05722 0.06392 Eigenvalues --- 0.07156 0.07229 0.07594 0.08982 0.15640 Eigenvalues --- 0.15975 0.16000 0.16016 0.16047 0.16057 Eigenvalues --- 0.16089 0.16674 0.17424 0.18689 0.19922 Eigenvalues --- 0.20784 0.21680 0.23438 0.28904 0.30236 Eigenvalues --- 0.30600 0.33151 0.33496 0.33591 0.33869 Eigenvalues --- 0.33926 0.34050 0.34098 0.34291 0.34390 Eigenvalues --- 0.34874 0.35657 0.36211 0.38740 0.40476 Eigenvalues --- 0.46043 0.49616 0.52200 0.58912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.03799344D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85594 -0.87145 -0.06603 0.07311 0.00844 Iteration 1 RMS(Cart)= 0.00376194 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00001 0.00000 0.00001 0.00000 2.05929 R2 2.05792 0.00002 -0.00002 0.00002 0.00000 2.05792 R3 2.05674 0.00002 -0.00002 0.00001 -0.00002 2.05672 R4 2.87209 0.00000 0.00008 -0.00002 0.00006 2.87215 R5 2.06651 0.00001 -0.00004 0.00004 0.00001 2.06651 R6 2.89647 0.00006 -0.00017 0.00006 -0.00011 2.89636 R7 2.67548 -0.00002 -0.00002 0.00002 0.00000 2.67548 R8 2.07003 0.00001 -0.00002 0.00001 -0.00001 2.07002 R9 2.80333 0.00001 0.00008 0.00002 0.00010 2.80343 R10 2.72848 -0.00003 0.00009 -0.00003 0.00006 2.72854 R11 2.04591 0.00002 -0.00005 0.00001 -0.00003 2.04587 R12 2.79969 0.00001 -0.00004 0.00001 -0.00002 2.79967 R13 2.07285 0.00003 -0.00001 0.00003 0.00002 2.07286 R14 2.06343 0.00002 0.00003 0.00006 0.00009 2.06352 R15 2.05962 0.00001 -0.00009 -0.00004 -0.00013 2.05949 R16 2.69134 0.00003 -0.00022 0.00010 -0.00013 2.69121 R17 1.82838 0.00005 -0.00001 0.00001 0.00000 1.82838 R18 2.70195 -0.00006 0.00016 -0.00005 0.00011 2.70206 R19 1.81807 0.00005 -0.00005 0.00004 -0.00001 1.81806 A1 1.89485 0.00000 0.00001 0.00001 0.00002 1.89487 A2 1.89711 0.00000 0.00001 0.00002 0.00002 1.89713 A3 1.93580 -0.00001 0.00007 -0.00003 0.00004 1.93584 A4 1.89380 0.00000 0.00003 0.00001 0.00004 1.89384 A5 1.92757 0.00000 -0.00017 -0.00001 -0.00018 1.92739 A6 1.91390 0.00000 0.00005 0.00001 0.00006 1.91396 A7 1.92657 0.00001 0.00001 0.00002 0.00002 1.92660 A8 1.94964 0.00001 -0.00016 -0.00003 -0.00019 1.94944 A9 1.95627 0.00000 -0.00012 -0.00003 -0.00015 1.95612 A10 1.88239 0.00000 0.00005 -0.00002 0.00004 1.88243 A11 1.76889 0.00000 -0.00006 0.00013 0.00007 1.76896 A12 1.97035 -0.00001 0.00030 -0.00006 0.00024 1.97060 A13 1.91732 0.00000 0.00020 0.00000 0.00020 1.91752 A14 1.95773 0.00000 -0.00017 -0.00003 -0.00020 1.95753 A15 1.95280 -0.00003 0.00030 -0.00007 0.00023 1.95303 A16 1.92273 0.00000 0.00002 0.00000 0.00002 1.92274 A17 1.87005 0.00001 -0.00003 0.00008 0.00005 1.87010 A18 1.84007 0.00003 -0.00033 0.00003 -0.00031 1.83976 A19 2.06786 0.00000 -0.00014 -0.00006 -0.00020 2.06767 A20 2.11697 -0.00001 0.00009 -0.00009 0.00000 2.11697 A21 2.08193 0.00001 0.00020 0.00010 0.00030 2.08223 A22 1.94088 0.00000 -0.00001 -0.00002 -0.00003 1.94086 A23 1.94470 0.00000 -0.00007 -0.00002 -0.00010 1.94461 A24 1.94760 0.00000 0.00002 0.00006 0.00009 1.94768 A25 1.86447 0.00000 -0.00013 -0.00011 -0.00023 1.86424 A26 1.86734 0.00000 0.00016 0.00010 0.00026 1.86760 A27 1.89506 0.00000 0.00003 -0.00001 0.00002 1.89508 A28 1.90930 -0.00003 0.00003 0.00012 0.00015 1.90945 A29 1.74381 -0.00001 0.00012 -0.00003 0.00009 1.74390 A30 1.91541 0.00000 0.00009 -0.00008 0.00001 1.91542 A31 1.76694 0.00000 0.00003 -0.00008 -0.00006 1.76688 D1 -1.05845 0.00000 -0.00152 -0.00013 -0.00165 -1.06010 D2 1.03587 0.00000 -0.00156 -0.00016 -0.00172 1.03415 D3 -3.01619 0.00000 -0.00138 -0.00029 -0.00167 -3.01786 D4 3.12317 0.00000 -0.00147 -0.00012 -0.00159 3.12158 D5 -1.06570 0.00001 -0.00151 -0.00015 -0.00165 -1.06735 D6 1.16543 0.00000 -0.00133 -0.00028 -0.00161 1.16382 D7 1.03699 0.00000 -0.00144 -0.00012 -0.00156 1.03543 D8 3.13131 0.00000 -0.00147 -0.00015 -0.00163 3.12968 D9 -0.92075 0.00000 -0.00130 -0.00028 -0.00158 -0.92232 D10 0.98283 0.00000 -0.00051 -0.00004 -0.00055 0.98227 D11 -1.16185 0.00000 -0.00056 -0.00002 -0.00058 -1.16243 D12 3.05754 -0.00001 -0.00023 0.00001 -0.00022 3.05732 D13 3.10291 0.00000 -0.00057 -0.00005 -0.00062 3.10229 D14 0.95823 0.00001 -0.00062 -0.00003 -0.00065 0.95759 D15 -1.10557 0.00000 -0.00029 0.00000 -0.00028 -1.10585 D16 -1.24074 0.00000 -0.00046 0.00007 -0.00039 -1.24113 D17 2.89777 0.00001 -0.00051 0.00009 -0.00042 2.89736 D18 0.83397 0.00000 -0.00017 0.00012 -0.00005 0.83392 D19 -1.12150 0.00001 -0.00020 0.00023 0.00004 -1.12146 D20 3.10743 0.00001 -0.00012 0.00015 0.00003 3.10746 D21 1.09857 0.00001 -0.00027 0.00012 -0.00015 1.09842 D22 -0.41295 -0.00001 -0.00136 -0.00100 -0.00236 -0.41531 D23 2.92383 0.00000 -0.00232 -0.00071 -0.00303 2.92080 D24 -2.55457 0.00000 -0.00152 -0.00098 -0.00250 -2.55707 D25 0.78221 0.00001 -0.00247 -0.00069 -0.00316 0.77905 D26 1.71649 -0.00003 -0.00131 -0.00109 -0.00240 1.71409 D27 -1.22992 -0.00002 -0.00227 -0.00080 -0.00307 -1.23298 D28 -1.44503 0.00000 0.00104 -0.00019 0.00085 -1.44419 D29 0.65745 -0.00001 0.00144 -0.00019 0.00126 0.65870 D30 2.70553 0.00000 0.00128 -0.00013 0.00115 2.70668 D31 1.46057 -0.00002 -0.00405 -0.00381 -0.00786 1.45271 D32 -0.61746 -0.00002 -0.00384 -0.00364 -0.00748 -0.62495 D33 -2.73904 -0.00002 -0.00384 -0.00366 -0.00750 -2.74654 D34 -1.48430 -0.00001 -0.00498 -0.00350 -0.00848 -1.49278 D35 2.72086 -0.00001 -0.00477 -0.00333 -0.00810 2.71275 D36 0.59928 -0.00001 -0.00477 -0.00335 -0.00812 0.59117 D37 -1.66626 -0.00001 0.00020 -0.00009 0.00011 -1.66615 D38 -1.88489 0.00001 -0.00052 -0.00002 -0.00054 -1.88544 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021223 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-2.923013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085854 -2.758262 0.098905 2 6 0 0.818829 -2.157589 0.189730 3 1 0 1.023019 -1.995892 1.247128 4 1 0 1.650269 -2.711588 -0.241945 5 6 0 0.661817 -0.828000 -0.529690 6 1 0 0.476978 -0.990876 -1.595129 7 6 0 -0.509949 -0.014978 0.031644 8 1 0 -0.377875 0.133350 1.108899 9 6 0 -1.818559 -0.659159 -0.239242 10 1 0 -1.893543 -1.344173 -1.074239 11 6 0 -3.054691 -0.205878 0.440039 12 1 0 -3.492648 0.660852 -0.070050 13 1 0 -2.854794 0.100848 1.468804 14 1 0 -3.815111 -0.986494 0.451942 15 8 0 1.873230 -0.096101 -0.565653 16 8 0 2.255111 0.252240 0.761360 17 1 0 1.882767 1.143747 0.813338 18 8 0 -0.594714 1.294312 -0.571156 19 8 0 0.309430 2.187334 0.084253 20 1 0 -0.301386 2.746309 0.574191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089729 0.000000 3 H 1.768961 1.089004 0.000000 4 H 1.769882 1.088370 1.767201 0.000000 5 C 2.163343 1.519876 2.156739 2.146564 0.000000 6 H 2.512008 2.159584 3.063763 2.483660 1.093551 7 C 2.776686 2.526148 2.784136 3.465991 1.532690 8 H 3.076814 2.743242 2.552506 3.745907 2.165671 9 C 2.742780 3.063516 3.474294 4.030539 2.503026 10 H 2.577528 3.101004 3.784153 3.888591 2.663237 11 C 3.930016 4.344651 4.525844 5.374042 3.890995 12 H 4.829609 5.157512 5.402267 6.152437 4.437063 13 H 4.209294 4.498008 4.413943 5.579610 4.150096 14 H 4.143809 4.786817 5.005867 5.773024 4.586023 15 O 3.371461 2.435589 2.760116 2.644857 1.415800 16 O 3.870670 2.863030 2.609238 3.186962 2.317826 17 H 4.428493 3.524155 3.284003 4.003908 2.679968 18 O 4.138994 3.806924 4.092513 4.603864 2.466739 19 O 4.961389 4.375953 4.400099 5.089567 3.097313 20 H 5.529254 5.044889 4.969443 5.853518 3.862901 6 7 8 9 10 6 H 0.000000 7 C 2.138409 0.000000 8 H 3.050644 1.095409 0.000000 9 C 2.686626 1.483513 2.126294 0.000000 10 H 2.452654 2.214513 3.040792 1.082630 0.000000 11 C 4.151002 2.584364 2.779891 1.481522 2.221941 12 H 4.562017 3.059996 3.371941 2.138603 2.754207 13 H 4.656206 2.752661 2.503141 2.137479 3.078825 14 H 4.755265 3.470532 3.674267 2.138014 2.479837 15 O 1.951913 2.458229 2.815004 3.748718 4.000615 16 O 3.203145 2.872185 2.658483 4.292627 4.809292 17 H 3.511919 2.771061 2.493744 4.249495 4.900327 18 O 2.723808 1.443881 2.053639 2.328951 2.983563 19 O 3.598530 2.350389 2.396067 3.568685 4.320502 20 H 4.390712 2.821801 2.668205 3.815848 4.688745 11 12 13 14 15 11 C 0.000000 12 H 1.096912 0.000000 13 H 1.091970 1.757422 0.000000 14 H 1.089836 1.757899 1.771590 0.000000 15 O 5.030693 5.441621 5.150924 5.846839 0.000000 16 O 5.339205 5.821936 5.160865 6.203047 1.424128 17 H 5.132185 5.468879 4.895075 6.093796 1.854436 18 O 3.053616 3.008388 3.270131 4.076734 2.832672 19 O 4.143834 4.099970 4.035186 5.217300 2.842873 20 H 4.039070 3.866307 3.784005 5.127868 3.755995 16 17 18 19 20 16 O 0.000000 17 H 0.967536 0.000000 18 O 3.314064 2.842078 0.000000 19 O 2.826435 2.023865 1.429869 0.000000 20 H 3.576463 2.719544 1.872473 0.962075 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 -0.004880 -2.756490 0.139002 2 6 0 0.882447 -2.130072 0.227089 3 1 0 1.075265 -1.948481 1.283393 4 1 0 1.731499 -2.666894 -0.191815 5 6 0 0.693853 -0.815188 -0.511515 6 1 0 0.520462 -0.997536 -1.575723 7 6 0 -0.503311 -0.027027 0.031385 8 1 0 -0.382344 0.139495 1.107284 9 6 0 -1.792047 -0.710450 -0.238620 10 1 0 -1.842859 -1.408549 -1.064552 11 6 0 -3.044489 -0.282022 0.426770 12 1 0 -3.502634 0.565366 -0.097875 13 1 0 -2.859738 0.044022 1.452421 14 1 0 -3.783362 -1.082951 0.444760 15 8 0 1.885028 -0.050922 -0.550127 16 8 0 2.248615 0.325760 0.774280 17 1 0 1.851726 1.207352 0.811698 18 8 0 -0.619891 1.271133 -0.589891 19 8 0 0.255241 2.197424 0.058689 20 1 0 -0.373790 2.746059 0.537134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821331 1.2776623 0.8939026 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2347858201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2230973203 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000228 0.000001 0.000435 Ang= -0.06 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) = -497.836016641 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000014978 -0.000002113 -0.000012675 2 6 -0.000002290 0.000021695 -0.000009959 3 1 0.000002552 -0.000006043 0.000020269 4 1 0.000021883 -0.000010620 -0.000004656 5 6 0.000084653 -0.000087271 0.000004610 6 1 -0.000000302 0.000014612 -0.000009939 7 6 -0.000153416 0.000173862 -0.000000455 8 1 0.000021501 -0.000010026 0.000003436 9 6 0.000033515 -0.000062354 0.000064079 10 1 -0.000013241 -0.000001593 -0.000030786 11 6 0.000022212 -0.000007908 -0.000009307 12 1 -0.000008155 0.000031211 -0.000003056 13 1 0.000000265 -0.000003232 0.000028614 14 1 -0.000018729 -0.000003907 -0.000003930 15 8 -0.000038913 0.000033005 -0.000088726 16 8 0.000021586 -0.000066912 0.000072816 17 1 -0.000019173 0.000039370 -0.000017346 18 8 0.000117039 -0.000009903 0.000014620 19 8 -0.000022163 -0.000071879 -0.000055924 20 1 -0.000033846 0.000030008 0.000038315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173862 RMS 0.000047237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086544 RMS 0.000023838 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.40D-07 DEPred=-2.92D-07 R= 2.19D+00 Trust test= 2.19D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00051 0.00128 0.00413 0.00542 0.00807 Eigenvalues --- 0.01038 0.01799 0.02366 0.03671 0.04504 Eigenvalues --- 0.04815 0.05073 0.05594 0.05723 0.06376 Eigenvalues --- 0.07156 0.07228 0.07614 0.09024 0.15664 Eigenvalues --- 0.15988 0.16002 0.16013 0.16036 0.16065 Eigenvalues --- 0.16098 0.16681 0.17578 0.18525 0.19989 Eigenvalues --- 0.20735 0.21857 0.23840 0.29567 0.30167 Eigenvalues --- 0.30783 0.33223 0.33508 0.33756 0.33866 Eigenvalues --- 0.33922 0.34097 0.34113 0.34301 0.34384 Eigenvalues --- 0.34871 0.35779 0.36263 0.38519 0.41387 Eigenvalues --- 0.46314 0.51655 0.51825 0.56607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.80222845D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.90204 -1.93754 -0.82536 0.86658 -0.00572 Iteration 1 RMS(Cart)= 0.00742297 RMS(Int)= 0.00006174 Iteration 2 RMS(Cart)= 0.00006495 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00001 0.00004 -0.00001 0.00003 2.05932 R2 2.05792 0.00002 0.00002 0.00000 0.00002 2.05794 R3 2.05672 0.00002 0.00001 0.00000 0.00001 2.05673 R4 2.87215 0.00000 0.00011 -0.00006 0.00005 2.87220 R5 2.06651 0.00001 0.00002 -0.00002 0.00000 2.06651 R6 2.89636 0.00009 0.00008 0.00000 0.00008 2.89645 R7 2.67548 -0.00003 -0.00003 -0.00001 -0.00004 2.67543 R8 2.07002 0.00000 -0.00001 -0.00003 -0.00004 2.06998 R9 2.80343 0.00000 0.00016 0.00002 0.00017 2.80361 R10 2.72854 -0.00005 -0.00001 -0.00002 -0.00003 2.72851 R11 2.04587 0.00003 0.00001 -0.00001 0.00000 2.04587 R12 2.79967 0.00001 -0.00001 -0.00001 -0.00002 2.79965 R13 2.07286 0.00003 0.00009 -0.00001 0.00008 2.07295 R14 2.06352 0.00002 0.00017 0.00004 0.00021 2.06374 R15 2.05949 0.00002 -0.00015 -0.00007 -0.00022 2.05927 R16 2.69121 0.00005 -0.00010 0.00001 -0.00008 2.69113 R17 1.82838 0.00004 0.00006 -0.00003 0.00003 1.82841 R18 2.70206 -0.00007 -0.00002 0.00005 0.00004 2.70210 R19 1.81806 0.00006 0.00006 -0.00003 0.00003 1.81809 A1 1.89487 0.00000 0.00005 -0.00001 0.00004 1.89492 A2 1.89713 0.00001 0.00006 -0.00001 0.00005 1.89718 A3 1.93584 -0.00002 -0.00001 -0.00005 -0.00006 1.93577 A4 1.89384 -0.00001 0.00004 -0.00002 0.00002 1.89386 A5 1.92739 0.00001 -0.00028 0.00010 -0.00018 1.92720 A6 1.91396 0.00001 0.00015 -0.00001 0.00014 1.91410 A7 1.92660 0.00000 0.00003 0.00004 0.00007 1.92666 A8 1.94944 0.00002 -0.00025 0.00011 -0.00014 1.94930 A9 1.95612 0.00001 -0.00005 0.00004 -0.00001 1.95611 A10 1.88243 0.00000 0.00002 -0.00003 -0.00001 1.88242 A11 1.76896 0.00000 0.00005 -0.00012 -0.00007 1.76889 A12 1.97060 -0.00003 0.00023 -0.00006 0.00017 1.97077 A13 1.91752 0.00000 0.00019 -0.00009 0.00010 1.91762 A14 1.95753 0.00000 -0.00034 0.00007 -0.00027 1.95726 A15 1.95303 -0.00005 0.00018 -0.00013 0.00005 1.95307 A16 1.92274 -0.00001 0.00000 0.00004 0.00004 1.92278 A17 1.87010 0.00001 0.00019 -0.00005 0.00014 1.87025 A18 1.83976 0.00005 -0.00022 0.00017 -0.00005 1.83971 A19 2.06767 0.00001 -0.00041 0.00006 -0.00035 2.06732 A20 2.11697 -0.00002 -0.00001 -0.00019 -0.00019 2.11677 A21 2.08223 0.00000 0.00036 0.00010 0.00046 2.08269 A22 1.94086 0.00000 -0.00002 -0.00009 -0.00011 1.94075 A23 1.94461 0.00000 -0.00010 -0.00006 -0.00016 1.94444 A24 1.94768 0.00001 0.00015 0.00008 0.00024 1.94792 A25 1.86424 0.00000 -0.00034 -0.00010 -0.00044 1.86380 A26 1.86760 0.00000 0.00030 0.00017 0.00048 1.86807 A27 1.89508 -0.00001 0.00000 -0.00001 0.00000 1.89508 A28 1.90945 -0.00008 0.00014 -0.00020 -0.00005 1.90940 A29 1.74390 -0.00003 0.00013 -0.00019 -0.00006 1.74384 A30 1.91542 0.00000 0.00002 0.00002 0.00004 1.91546 A31 1.76688 0.00000 -0.00004 0.00010 0.00006 1.76695 D1 -1.06010 0.00000 -0.00205 0.00046 -0.00159 -1.06170 D2 1.03415 0.00001 -0.00217 0.00052 -0.00165 1.03250 D3 -3.01786 0.00000 -0.00210 0.00056 -0.00154 -3.01940 D4 3.12158 0.00000 -0.00192 0.00044 -0.00148 3.12010 D5 -1.06735 0.00001 -0.00204 0.00050 -0.00154 -1.06889 D6 1.16382 0.00000 -0.00197 0.00054 -0.00143 1.16240 D7 1.03543 0.00000 -0.00188 0.00040 -0.00148 1.03395 D8 3.12968 0.00001 -0.00200 0.00047 -0.00154 3.12815 D9 -0.92232 -0.00001 -0.00193 0.00051 -0.00143 -0.92375 D10 0.98227 0.00000 -0.00045 0.00015 -0.00030 0.98197 D11 -1.16243 0.00001 -0.00035 0.00012 -0.00024 -1.16267 D12 3.05732 -0.00001 0.00003 -0.00006 -0.00002 3.05730 D13 3.10229 0.00001 -0.00055 0.00024 -0.00031 3.10198 D14 0.95759 0.00002 -0.00046 0.00021 -0.00024 0.95734 D15 -1.10585 0.00000 -0.00007 0.00004 -0.00003 -1.10588 D16 -1.24113 0.00000 -0.00036 0.00005 -0.00031 -1.24143 D17 2.89736 0.00001 -0.00027 0.00002 -0.00024 2.89711 D18 0.83392 -0.00002 0.00012 -0.00015 -0.00003 0.83389 D19 -1.12146 0.00001 0.00019 -0.00013 0.00006 -1.12141 D20 3.10746 0.00000 0.00014 -0.00012 0.00002 3.10748 D21 1.09842 0.00002 0.00000 0.00000 0.00000 1.09841 D22 -0.41531 -0.00001 -0.00573 -0.00047 -0.00620 -0.42151 D23 2.92080 0.00001 -0.00543 -0.00036 -0.00579 2.91500 D24 -2.55707 0.00000 -0.00574 -0.00043 -0.00617 -2.56324 D25 0.77905 0.00002 -0.00544 -0.00032 -0.00576 0.77328 D26 1.71409 -0.00004 -0.00585 -0.00048 -0.00633 1.70776 D27 -1.23298 -0.00002 -0.00555 -0.00037 -0.00592 -1.23890 D28 -1.44419 0.00000 0.00063 -0.00032 0.00031 -1.44388 D29 0.65870 -0.00003 0.00109 -0.00054 0.00055 0.65926 D30 2.70668 -0.00001 0.00108 -0.00044 0.00064 2.70732 D31 1.45271 -0.00002 -0.01242 -0.00430 -0.01672 1.43598 D32 -0.62495 -0.00002 -0.01191 -0.00408 -0.01599 -0.64094 D33 -2.74654 -0.00002 -0.01195 -0.00408 -0.01604 -2.76257 D34 -1.49278 0.00000 -0.01204 -0.00419 -0.01623 -1.50900 D35 2.71275 0.00000 -0.01153 -0.00397 -0.01549 2.69726 D36 0.59117 0.00000 -0.01157 -0.00397 -0.01554 0.57563 D37 -1.66615 -0.00001 -0.00047 -0.00008 -0.00055 -1.66670 D38 -1.88544 0.00001 0.00082 -0.00023 0.00059 -1.88485 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.041721 0.001800 NO RMS Displacement 0.007424 0.001200 NO Predicted change in Energy=-2.898210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087615 -2.756560 0.102989 2 6 0 0.817844 -2.156799 0.192272 3 1 0 1.022795 -1.993399 1.249271 4 1 0 1.648427 -2.712504 -0.238869 5 6 0 0.661848 -0.828193 -0.529240 6 1 0 0.477726 -0.992501 -1.594582 7 6 0 -0.510153 -0.014078 0.030136 8 1 0 -0.379073 0.135504 1.107314 9 6 0 -1.818643 -0.658490 -0.241290 10 1 0 -1.893985 -1.339944 -1.079163 11 6 0 -3.054003 -0.208870 0.441792 12 1 0 -3.484160 0.669851 -0.054320 13 1 0 -2.855285 0.078770 1.476402 14 1 0 -3.819617 -0.984312 0.437925 15 8 0 1.873564 -0.096851 -0.565445 16 8 0 2.254632 0.253189 0.761308 17 1 0 1.883036 1.145124 0.811534 18 8 0 -0.594190 1.294408 -0.574471 19 8 0 0.309978 2.188054 0.080100 20 1 0 -0.300800 2.747602 0.569464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089744 0.000000 3 H 1.769008 1.089014 0.000000 4 H 1.769929 1.088374 1.767227 0.000000 5 C 2.163333 1.519904 2.156639 2.146691 0.000000 6 H 2.512621 2.159657 3.063723 2.483326 1.093550 7 C 2.775798 2.526088 2.784589 3.466026 1.532733 8 H 3.075330 2.743094 2.552962 3.746213 2.165764 9 C 2.741694 3.063327 3.475273 4.029833 2.502908 10 H 2.582103 3.104484 3.788960 3.890848 2.663942 11 C 3.924916 4.341415 4.522925 5.370692 3.890245 12 H 4.827169 5.153446 5.394896 6.149621 4.433854 13 H 4.193490 4.487609 4.402837 5.569271 4.149145 14 H 4.144983 4.789689 5.012534 5.774444 4.587299 15 O 3.371511 2.435583 2.759329 2.645559 1.415779 16 O 3.870155 2.862901 2.608197 3.187974 2.317728 17 H 4.428165 3.524317 3.283589 4.004957 2.680103 18 O 4.138347 3.806910 4.092719 4.604053 2.466802 19 O 4.960627 4.375872 4.399957 5.090055 3.097233 20 H 5.528006 5.044481 4.969017 5.853686 3.862661 6 7 8 9 10 6 H 0.000000 7 C 2.138440 0.000000 8 H 3.050696 1.095386 0.000000 9 C 2.686312 1.483605 2.126387 0.000000 10 H 2.451814 2.214375 3.041807 1.082630 0.000000 11 C 4.151386 2.584294 2.777907 1.481511 2.222222 12 H 4.564249 3.052804 3.358048 2.138550 2.760115 13 H 4.656987 2.756801 2.504211 2.137439 3.076972 14 H 4.753769 3.472780 3.679594 2.138082 2.477113 15 O 1.951839 2.458389 2.815401 3.748721 4.000452 16 O 3.203023 2.872296 2.658942 4.292777 4.810035 17 H 3.511941 2.771585 2.494785 4.250163 4.900631 18 O 2.723891 1.443865 2.053712 2.328970 2.980603 19 O 3.598420 2.350425 2.396440 3.568912 4.318347 20 H 4.390623 2.821627 2.668045 3.816101 4.686603 11 12 13 14 15 11 C 0.000000 12 H 1.096957 0.000000 13 H 1.092082 1.757263 0.000000 14 H 1.089720 1.758151 1.771585 0.000000 15 O 5.030705 5.436386 5.153833 5.848645 0.000000 16 O 5.338277 5.811419 5.162658 6.207455 1.424083 17 H 5.132676 5.457324 4.902126 6.098716 1.854363 18 O 3.056684 3.002091 3.285788 4.076873 2.832930 19 O 4.146376 4.088825 4.051867 5.219722 2.842942 20 H 4.041924 3.852263 3.804023 5.130941 3.755901 16 17 18 19 20 16 O 0.000000 17 H 0.967550 0.000000 18 O 3.314247 2.842524 0.000000 19 O 2.826558 2.024157 1.429890 0.000000 20 H 3.576190 2.719499 1.872548 0.962092 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 -0.010683 -2.755051 0.138860 2 6 0 0.878343 -2.130958 0.226514 3 1 0 1.072138 -1.949769 1.282717 4 1 0 1.725815 -2.669976 -0.192782 5 6 0 0.692672 -0.815500 -0.511866 6 1 0 0.519776 -0.997155 -1.576273 7 6 0 -0.503620 -0.025524 0.030438 8 1 0 -0.383442 0.140173 1.106529 9 6 0 -1.793196 -0.706877 -0.241293 10 1 0 -1.845433 -1.399945 -1.071362 11 6 0 -3.044187 -0.281426 0.428697 12 1 0 -3.493731 0.579882 -0.080587 13 1 0 -2.859695 0.023525 1.460982 14 1 0 -3.789422 -1.076483 0.429427 15 8 0 1.885251 -0.053414 -0.549380 16 8 0 2.248519 0.322112 0.775395 17 1 0 1.853631 1.204627 0.812601 18 8 0 -0.617594 1.273077 -0.590361 19 8 0 0.258866 2.197603 0.058987 20 1 0 -0.369357 2.746862 0.537811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0811419 1.2777658 0.8940334 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2246494178 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2129613583 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000452 0.000048 0.000674 Ang= -0.09 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) = -497.836017821 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000009792 -0.000001220 -0.000015798 2 6 -0.000003124 0.000036489 -0.000014116 3 1 -0.000003025 -0.000014585 0.000015648 4 1 0.000020754 -0.000005478 -0.000002512 5 6 0.000074872 -0.000100608 0.000004253 6 1 -0.000012024 0.000008523 -0.000009656 7 6 -0.000162117 0.000157700 0.000010892 8 1 0.000025117 -0.000014093 -0.000002490 9 6 0.000055493 -0.000057527 0.000055228 10 1 -0.000016389 0.000002140 -0.000025889 11 6 0.000014926 0.000005150 -0.000003672 12 1 -0.000004370 0.000020903 -0.000003779 13 1 -0.000000127 -0.000002939 0.000020631 14 1 -0.000015190 -0.000003048 0.000000414 15 8 -0.000044192 0.000026929 -0.000102841 16 8 0.000031705 -0.000026253 0.000091393 17 1 -0.000017546 0.000016081 -0.000009371 18 8 0.000122770 0.000003696 0.000011318 19 8 -0.000027214 -0.000070998 -0.000047031 20 1 -0.000030527 0.000019140 0.000027377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162117 RMS 0.000046901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081415 RMS 0.000024712 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.18D-06 DEPred=-2.90D-07 R= 4.07D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.0454D-01 1.2656D-01 Trust test= 4.07D+00 RLast= 4.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00031 0.00125 0.00423 0.00544 0.00803 Eigenvalues --- 0.00998 0.01817 0.02243 0.03766 0.04517 Eigenvalues --- 0.04818 0.05034 0.05598 0.05727 0.06412 Eigenvalues --- 0.07155 0.07229 0.07627 0.08951 0.15686 Eigenvalues --- 0.15976 0.15993 0.16003 0.16024 0.16085 Eigenvalues --- 0.16154 0.16705 0.17614 0.18203 0.19902 Eigenvalues --- 0.20766 0.21905 0.23974 0.29305 0.30084 Eigenvalues --- 0.31110 0.33250 0.33487 0.33781 0.33871 Eigenvalues --- 0.33919 0.34096 0.34118 0.34321 0.34358 Eigenvalues --- 0.34852 0.35449 0.36317 0.36907 0.41196 Eigenvalues --- 0.46503 0.49512 0.52663 0.53594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.08965039D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.88303 -2.77107 -0.43758 2.01474 -0.68912 Iteration 1 RMS(Cart)= 0.00887779 RMS(Int)= 0.00009100 Iteration 2 RMS(Cart)= 0.00009519 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00001 0.00004 0.00000 0.00004 2.05936 R2 2.05794 0.00002 0.00008 -0.00003 0.00004 2.05798 R3 2.05673 0.00002 0.00005 -0.00001 0.00005 2.05678 R4 2.87220 -0.00002 -0.00007 -0.00003 -0.00010 2.87210 R5 2.06651 0.00001 0.00005 -0.00001 0.00004 2.06655 R6 2.89645 0.00007 0.00034 -0.00005 0.00030 2.89674 R7 2.67543 -0.00002 -0.00006 0.00002 -0.00004 2.67539 R8 2.06998 0.00000 -0.00006 -0.00002 -0.00007 2.06991 R9 2.80361 -0.00002 0.00015 -0.00009 0.00007 2.80367 R10 2.72851 -0.00004 -0.00018 0.00004 -0.00014 2.72837 R11 2.04587 0.00002 0.00007 -0.00004 0.00003 2.04591 R12 2.79965 0.00001 0.00001 0.00003 0.00004 2.79969 R13 2.07295 0.00002 0.00014 -0.00002 0.00012 2.07307 R14 2.06374 0.00002 0.00027 0.00002 0.00029 2.06403 R15 2.05927 0.00001 -0.00020 -0.00005 -0.00025 2.05902 R16 2.69113 0.00008 0.00018 0.00005 0.00022 2.69135 R17 1.82841 0.00002 0.00006 -0.00001 0.00004 1.82845 R18 2.70210 -0.00008 -0.00015 -0.00012 -0.00028 2.70183 R19 1.81809 0.00004 0.00011 -0.00002 0.00009 1.81818 A1 1.89492 0.00000 0.00004 -0.00003 0.00001 1.89493 A2 1.89718 0.00001 0.00007 -0.00002 0.00004 1.89723 A3 1.93577 -0.00002 -0.00026 0.00001 -0.00025 1.93552 A4 1.89386 -0.00001 -0.00002 -0.00002 -0.00004 1.89382 A5 1.92720 0.00002 0.00007 0.00008 0.00015 1.92735 A6 1.91410 0.00000 0.00011 -0.00003 0.00008 1.91418 A7 1.92666 -0.00001 0.00017 -0.00011 0.00006 1.92672 A8 1.94930 0.00004 0.00004 0.00008 0.00012 1.94943 A9 1.95611 0.00002 0.00010 0.00010 0.00020 1.95630 A10 1.88242 -0.00001 -0.00008 -0.00002 -0.00010 1.88232 A11 1.76889 0.00001 -0.00002 0.00003 0.00001 1.76890 A12 1.97077 -0.00006 -0.00021 -0.00010 -0.00030 1.97047 A13 1.91762 0.00000 -0.00017 0.00002 -0.00015 1.91748 A14 1.95726 0.00001 -0.00015 0.00000 -0.00015 1.95711 A15 1.95307 -0.00006 -0.00043 -0.00005 -0.00048 1.95259 A16 1.92278 -0.00001 0.00008 -0.00005 0.00003 1.92281 A17 1.87025 0.00002 0.00024 0.00006 0.00030 1.87054 A18 1.83971 0.00005 0.00048 0.00001 0.00050 1.84021 A19 2.06732 0.00002 -0.00030 0.00004 -0.00026 2.06706 A20 2.11677 -0.00003 -0.00044 -0.00012 -0.00056 2.11621 A21 2.08269 0.00000 0.00038 0.00012 0.00050 2.08319 A22 1.94075 0.00000 -0.00019 -0.00004 -0.00023 1.94051 A23 1.94444 0.00000 -0.00015 -0.00004 -0.00018 1.94426 A24 1.94792 0.00001 0.00033 0.00005 0.00038 1.94830 A25 1.86380 0.00000 -0.00045 -0.00007 -0.00053 1.86327 A26 1.86807 0.00000 0.00050 0.00011 0.00061 1.86868 A27 1.89508 -0.00001 -0.00005 -0.00001 -0.00005 1.89503 A28 1.90940 -0.00006 -0.00022 0.00007 -0.00015 1.90924 A29 1.74384 -0.00002 -0.00038 0.00035 -0.00004 1.74381 A30 1.91546 -0.00001 -0.00005 0.00001 -0.00004 1.91542 A31 1.76695 -0.00001 0.00013 -0.00007 0.00006 1.76701 D1 -1.06170 0.00001 0.00011 0.00102 0.00113 -1.06057 D2 1.03250 0.00002 0.00015 0.00098 0.00112 1.03362 D3 -3.01940 -0.00001 -0.00002 0.00099 0.00097 -3.01842 D4 3.12010 0.00001 0.00018 0.00099 0.00117 3.12127 D5 -1.06889 0.00002 0.00022 0.00095 0.00117 -1.06772 D6 1.16240 -0.00001 0.00005 0.00097 0.00102 1.16342 D7 1.03395 0.00001 0.00010 0.00098 0.00108 1.03503 D8 3.12815 0.00002 0.00014 0.00094 0.00107 3.12922 D9 -0.92375 -0.00001 -0.00003 0.00095 0.00092 -0.92283 D10 0.98197 0.00001 0.00009 0.00027 0.00036 0.98234 D11 -1.16267 0.00002 0.00022 0.00032 0.00054 -1.16213 D12 3.05730 -0.00001 0.00000 0.00033 0.00033 3.05763 D13 3.10198 0.00002 0.00027 0.00018 0.00044 3.10243 D14 0.95734 0.00002 0.00040 0.00022 0.00062 0.95796 D15 -1.10588 0.00000 0.00018 0.00023 0.00041 -1.10547 D16 -1.24143 0.00000 0.00009 0.00015 0.00024 -1.24119 D17 2.89711 0.00000 0.00022 0.00019 0.00042 2.89753 D18 0.83389 -0.00002 0.00001 0.00021 0.00021 0.83410 D19 -1.12141 0.00000 0.00055 -0.00019 0.00036 -1.12105 D20 3.10748 0.00000 0.00033 -0.00013 0.00020 3.10768 D21 1.09841 0.00003 0.00052 -0.00008 0.00044 1.09885 D22 -0.42151 0.00000 -0.00785 0.00021 -0.00764 -0.42916 D23 2.91500 0.00002 -0.00573 -0.00007 -0.00580 2.90921 D24 -2.56324 0.00000 -0.00758 0.00021 -0.00737 -2.57060 D25 0.77328 0.00002 -0.00545 -0.00006 -0.00552 0.76776 D26 1.70776 -0.00004 -0.00816 0.00016 -0.00799 1.69977 D27 -1.23890 -0.00002 -0.00603 -0.00012 -0.00615 -1.24505 D28 -1.44388 0.00000 -0.00099 -0.00026 -0.00125 -1.44514 D29 0.65926 -0.00003 -0.00131 -0.00022 -0.00153 0.65772 D30 2.70732 -0.00001 -0.00087 -0.00024 -0.00111 2.70621 D31 1.43598 -0.00001 -0.01938 -0.00247 -0.02185 1.41413 D32 -0.64094 -0.00001 -0.01859 -0.00232 -0.02091 -0.66185 D33 -2.76257 -0.00001 -0.01866 -0.00232 -0.02098 -2.78355 D34 -1.50900 0.00000 -0.01717 -0.00274 -0.01990 -1.52891 D35 2.69726 0.00000 -0.01637 -0.00259 -0.01896 2.67830 D36 0.57563 0.00000 -0.01644 -0.00259 -0.01903 0.55660 D37 -1.66670 0.00001 -0.00138 0.00079 -0.00059 -1.66729 D38 -1.88485 0.00001 0.00110 0.00008 0.00118 -1.88367 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.048426 0.001800 NO RMS Displacement 0.008880 0.001200 NO Predicted change in Energy=-1.149040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.088132 -2.756182 0.104597 2 6 0 0.817110 -2.156188 0.194802 3 1 0 1.020060 -1.991357 1.251988 4 1 0 1.648618 -2.712351 -0.234020 5 6 0 0.662008 -0.828718 -0.528882 6 1 0 0.478721 -0.994586 -1.594147 7 6 0 -0.510364 -0.013260 0.028188 8 1 0 -0.379865 0.138267 1.105127 9 6 0 -1.818684 -0.658276 -0.242812 10 1 0 -1.895012 -1.335855 -1.083755 11 6 0 -3.052845 -0.211526 0.444352 12 1 0 -3.472337 0.681589 -0.035050 13 1 0 -2.855685 0.053144 1.485533 14 1 0 -3.825531 -0.979407 0.421725 15 8 0 1.873720 -0.097415 -0.565192 16 8 0 2.253725 0.254261 0.761559 17 1 0 1.882526 1.146474 0.810181 18 8 0 -0.593185 1.293887 -0.579304 19 8 0 0.309580 2.188781 0.075180 20 1 0 -0.302104 2.748720 0.563057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089767 0.000000 3 H 1.769055 1.089037 0.000000 4 H 1.769996 1.088399 1.767240 0.000000 5 C 2.163128 1.519852 2.156718 2.146723 0.000000 6 H 2.512026 2.159667 3.063835 2.483812 1.093570 7 C 2.776281 2.526279 2.784376 3.466273 1.532890 8 H 3.076362 2.743349 2.552775 3.746209 2.165766 9 C 2.741662 3.063112 3.474191 4.030073 2.502942 10 H 2.587338 3.108578 3.792496 3.895395 2.665224 11 C 3.921763 4.338264 4.517591 5.368246 3.889503 12 H 4.826035 5.148316 5.383562 6.146755 4.429188 13 H 4.178354 4.476221 4.388157 5.558198 4.148458 14 H 4.150379 4.794833 5.019276 5.779222 4.589593 15 O 3.371427 2.435685 2.760054 2.645418 1.415758 16 O 3.870228 2.862750 2.608688 3.187180 2.317681 17 H 4.428552 3.524398 3.284057 4.004448 2.680324 18 O 4.138340 3.806729 4.092556 4.603786 2.466475 19 O 4.961018 4.376146 4.400366 5.090160 3.097482 20 H 5.528103 5.044440 4.969012 5.853542 3.862629 6 7 8 9 10 6 H 0.000000 7 C 2.138518 0.000000 8 H 3.050673 1.095348 0.000000 9 C 2.686500 1.483640 2.126410 0.000000 10 H 2.451851 2.214255 3.043010 1.082647 0.000000 11 C 4.152183 2.583933 2.775572 1.481530 2.222567 12 H 4.566312 3.043041 3.340447 2.138450 2.767276 13 H 4.658372 2.762027 2.506320 2.137443 3.074647 14 H 4.752953 3.475434 3.686306 2.138263 2.473950 15 O 1.951841 2.458259 2.814988 3.748646 4.000748 16 O 3.203062 2.872209 2.658437 4.292552 4.810994 17 H 3.512207 2.771718 2.494371 4.250280 4.900893 18 O 2.723233 1.443793 2.053843 2.329381 2.977376 19 O 3.598484 2.350214 2.395983 3.568804 4.315833 20 H 4.390394 2.820992 2.667274 3.815372 4.683279 11 12 13 14 15 11 C 0.000000 12 H 1.097021 0.000000 13 H 1.092236 1.757093 0.000000 14 H 1.089586 1.758493 1.771568 0.000000 15 O 5.030233 5.428465 5.157074 5.850930 0.000000 16 O 5.336409 5.796980 5.164364 6.212469 1.424201 17 H 5.131850 5.441057 4.909390 6.103457 1.854451 18 O 3.060077 2.993433 3.304830 4.076517 2.832232 19 O 4.147730 4.072675 4.070497 5.220791 2.843115 20 H 4.042738 3.831598 3.825947 5.131613 3.756014 16 17 18 19 20 16 O 0.000000 17 H 0.967573 0.000000 18 O 3.314156 2.842806 0.000000 19 O 2.827222 2.025041 1.429744 0.000000 20 H 3.576869 2.720454 1.872500 0.962140 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 -0.014255 -2.754891 0.135551 2 6 0 0.875213 -2.131714 0.225500 3 1 0 1.067052 -1.951524 1.282255 4 1 0 1.723064 -2.671206 -0.192480 5 6 0 0.691994 -0.815675 -0.512350 6 1 0 0.519891 -0.996492 -1.577048 7 6 0 -0.503884 -0.024200 0.029126 8 1 0 -0.384272 0.141083 1.105305 9 6 0 -1.793991 -0.704181 -0.243710 10 1 0 -1.847953 -1.391666 -1.078322 11 6 0 -3.043347 -0.281543 0.431136 12 1 0 -3.481702 0.596117 -0.059794 13 1 0 -2.859667 -0.001850 1.470854 14 1 0 -3.796583 -1.068588 0.411273 15 8 0 1.885406 -0.054856 -0.548276 16 8 0 2.247834 0.319161 0.777283 17 1 0 1.854306 1.202301 0.814655 18 8 0 -0.615105 1.274460 -0.591881 19 8 0 0.260858 2.197907 0.059351 20 1 0 -0.367724 2.747219 0.537737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0798140 1.2780612 0.8943179 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2231327015 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2114440460 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000495 0.000097 0.000480 Ang= -0.08 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) = -497.836018945 A.U. after 10 cycles NFock= 10 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 0.000000319 -0.000000753 -0.000010572 2 6 -0.000006353 0.000017333 -0.000006312 3 1 -0.000005255 -0.000013430 0.000000512 4 1 0.000006679 0.000001982 -0.000001866 5 6 0.000021074 -0.000031140 0.000014481 6 1 -0.000008993 0.000002064 -0.000000349 7 6 -0.000059683 0.000025404 0.000007697 8 1 0.000011869 -0.000000037 -0.000009580 9 6 0.000022942 -0.000012738 0.000011842 10 1 -0.000009020 0.000002829 -0.000004404 11 6 -0.000001616 0.000006289 0.000002256 12 1 0.000002157 0.000002261 0.000001595 13 1 0.000000732 -0.000002366 0.000004624 14 1 -0.000003438 0.000001045 0.000003934 15 8 -0.000007133 0.000020570 -0.000037117 16 8 0.000011577 0.000000255 0.000034598 17 1 -0.000005531 -0.000012487 -0.000014098 18 8 0.000037785 0.000000445 -0.000004599 19 8 -0.000010369 -0.000007791 0.000000994 20 1 0.000002256 0.000000266 0.000006365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059683 RMS 0.000014858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029925 RMS 0.000009352 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.12D-06 DEPred=-1.15D-07 R= 9.78D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 5.0454D-01 1.5798D-01 Trust test= 9.78D+00 RLast= 5.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00030 0.00125 0.00399 0.00545 0.00791 Eigenvalues --- 0.00928 0.01619 0.02215 0.03681 0.04574 Eigenvalues --- 0.04808 0.04948 0.05599 0.05725 0.06308 Eigenvalues --- 0.07152 0.07232 0.07606 0.08813 0.15696 Eigenvalues --- 0.15878 0.15993 0.16003 0.16027 0.16093 Eigenvalues --- 0.16118 0.16723 0.17450 0.17988 0.19773 Eigenvalues --- 0.20789 0.21664 0.22992 0.28036 0.30155 Eigenvalues --- 0.30999 0.33076 0.33302 0.33547 0.33876 Eigenvalues --- 0.33919 0.33973 0.34100 0.34293 0.34420 Eigenvalues --- 0.34553 0.34896 0.36098 0.36497 0.39972 Eigenvalues --- 0.46770 0.47749 0.52298 0.54904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.79291175D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44381 -0.57125 -0.47284 0.85716 -0.25688 Iteration 1 RMS(Cart)= 0.00184548 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00000 0.00001 -0.00001 0.00000 2.05937 R2 2.05798 0.00000 0.00001 0.00000 0.00001 2.05799 R3 2.05678 0.00000 0.00002 0.00000 0.00002 2.05679 R4 2.87210 -0.00001 -0.00007 -0.00001 -0.00008 2.87203 R5 2.06655 0.00000 0.00000 0.00001 0.00001 2.06656 R6 2.89674 0.00001 0.00013 -0.00003 0.00009 2.89684 R7 2.67539 0.00000 -0.00001 0.00003 0.00002 2.67542 R8 2.06991 -0.00001 -0.00003 -0.00002 -0.00005 2.06986 R9 2.80367 -0.00001 -0.00003 0.00001 -0.00002 2.80365 R10 2.72837 -0.00001 -0.00006 0.00004 -0.00002 2.72835 R11 2.04591 0.00000 0.00002 -0.00001 0.00001 2.04592 R12 2.79969 0.00001 0.00002 0.00001 0.00003 2.79972 R13 2.07307 0.00000 0.00002 -0.00001 0.00001 2.07308 R14 2.06403 0.00000 0.00006 0.00000 0.00006 2.06409 R15 2.05902 0.00000 -0.00004 -0.00001 -0.00005 2.05897 R16 2.69135 0.00002 0.00012 -0.00002 0.00011 2.69145 R17 1.82845 -0.00001 0.00000 -0.00002 -0.00001 1.82844 R18 2.70183 -0.00001 -0.00013 0.00006 -0.00007 2.70175 R19 1.81818 0.00000 0.00002 -0.00001 0.00001 1.81819 A1 1.89493 0.00000 -0.00001 0.00000 -0.00001 1.89492 A2 1.89723 0.00000 0.00000 -0.00001 -0.00001 1.89722 A3 1.93552 -0.00001 -0.00009 -0.00002 -0.00011 1.93541 A4 1.89382 -0.00001 -0.00003 -0.00001 -0.00004 1.89378 A5 1.92735 0.00002 0.00014 0.00009 0.00023 1.92758 A6 1.91418 -0.00001 -0.00001 -0.00005 -0.00006 1.91412 A7 1.92672 -0.00001 -0.00001 -0.00005 -0.00006 1.92666 A8 1.94943 0.00002 0.00015 -0.00001 0.00014 1.94956 A9 1.95630 0.00001 0.00015 0.00000 0.00015 1.95645 A10 1.88232 0.00000 -0.00005 -0.00003 -0.00008 1.88224 A11 1.76890 0.00000 -0.00005 0.00005 0.00000 1.76890 A12 1.97047 -0.00002 -0.00021 0.00003 -0.00018 1.97029 A13 1.91748 0.00000 -0.00013 0.00000 -0.00013 1.91735 A14 1.95711 0.00001 0.00004 0.00006 0.00010 1.95721 A15 1.95259 -0.00003 -0.00026 -0.00003 -0.00029 1.95231 A16 1.92281 0.00000 0.00000 0.00004 0.00004 1.92285 A17 1.87054 0.00000 0.00007 -0.00007 -0.00001 1.87054 A18 1.84021 0.00002 0.00030 0.00000 0.00030 1.84051 A19 2.06706 0.00001 0.00002 0.00001 0.00003 2.06708 A20 2.11621 -0.00001 -0.00021 0.00002 -0.00019 2.11602 A21 2.08319 0.00000 0.00006 0.00001 0.00006 2.08326 A22 1.94051 0.00000 -0.00008 -0.00001 -0.00009 1.94042 A23 1.94426 0.00000 -0.00003 -0.00001 -0.00004 1.94422 A24 1.94830 0.00000 0.00010 0.00002 0.00011 1.94842 A25 1.86327 0.00000 -0.00009 0.00000 -0.00009 1.86318 A26 1.86868 0.00000 0.00012 0.00002 0.00013 1.86882 A27 1.89503 0.00000 -0.00002 -0.00001 -0.00004 1.89499 A28 1.90924 -0.00002 -0.00013 0.00006 -0.00007 1.90917 A29 1.74381 -0.00003 -0.00002 -0.00019 -0.00021 1.74360 A30 1.91542 -0.00001 -0.00001 -0.00004 -0.00005 1.91538 A31 1.76701 0.00000 0.00005 0.00003 0.00008 1.76709 D1 -1.06057 0.00001 0.00122 0.00069 0.00191 -1.05866 D2 1.03362 0.00001 0.00125 0.00062 0.00186 1.03549 D3 -3.01842 0.00000 0.00120 0.00066 0.00186 -3.01656 D4 3.12127 0.00000 0.00120 0.00065 0.00185 3.12312 D5 -1.06772 0.00001 0.00123 0.00058 0.00180 -1.06592 D6 1.16342 0.00000 0.00118 0.00061 0.00180 1.16521 D7 1.03503 0.00000 0.00115 0.00063 0.00179 1.03682 D8 3.12922 0.00001 0.00118 0.00056 0.00174 3.13096 D9 -0.92283 0.00000 0.00114 0.00060 0.00174 -0.92109 D10 0.98234 0.00001 0.00041 0.00012 0.00053 0.98287 D11 -1.16213 0.00001 0.00048 0.00003 0.00051 -1.16162 D12 3.05763 -0.00001 0.00024 0.00001 0.00026 3.05789 D13 3.10243 0.00001 0.00046 0.00004 0.00050 3.10292 D14 0.95796 0.00001 0.00052 -0.00005 0.00047 0.95843 D15 -1.10547 -0.00001 0.00029 -0.00007 0.00022 -1.10525 D16 -1.24119 0.00000 0.00026 0.00010 0.00036 -1.24083 D17 2.89753 0.00000 0.00033 0.00001 0.00034 2.89787 D18 0.83410 -0.00002 0.00009 -0.00001 0.00009 0.83419 D19 -1.12105 0.00000 0.00002 0.00003 0.00004 -1.12100 D20 3.10768 0.00000 -0.00001 0.00005 0.00005 3.10773 D21 1.09885 0.00001 0.00017 0.00004 0.00021 1.09906 D22 -0.42916 0.00000 -0.00132 -0.00026 -0.00158 -0.43074 D23 2.90921 0.00001 -0.00053 -0.00047 -0.00100 2.90820 D24 -2.57060 0.00000 -0.00117 -0.00034 -0.00151 -2.57211 D25 0.76776 0.00000 -0.00039 -0.00054 -0.00094 0.76683 D26 1.69977 -0.00001 -0.00141 -0.00027 -0.00168 1.69809 D27 -1.24505 -0.00001 -0.00063 -0.00047 -0.00110 -1.24616 D28 -1.44514 0.00000 -0.00080 0.00014 -0.00066 -1.44580 D29 0.65772 -0.00001 -0.00107 0.00008 -0.00100 0.65673 D30 2.70621 -0.00001 -0.00090 0.00008 -0.00081 2.70540 D31 1.41413 0.00000 -0.00421 -0.00024 -0.00445 1.40969 D32 -0.66185 0.00000 -0.00403 -0.00022 -0.00425 -0.66610 D33 -2.78355 0.00000 -0.00404 -0.00022 -0.00426 -2.78781 D34 -1.52891 0.00000 -0.00341 -0.00045 -0.00386 -1.53277 D35 2.67830 0.00000 -0.00324 -0.00043 -0.00367 2.67464 D36 0.55660 0.00000 -0.00325 -0.00042 -0.00367 0.55293 D37 -1.66729 0.00001 -0.00010 -0.00001 -0.00011 -1.66740 D38 -1.88367 0.00000 0.00058 0.00007 0.00066 -1.88301 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008576 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-5.195339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087571 -2.756903 0.103131 2 6 0 0.817020 -2.156194 0.195109 3 1 0 1.017914 -1.991447 1.252706 4 1 0 1.649765 -2.711621 -0.232285 5 6 0 0.662100 -0.828886 -0.528826 6 1 0 0.479034 -0.995003 -1.594097 7 6 0 -0.510407 -0.013152 0.027691 8 1 0 -0.379829 0.139032 1.104503 9 6 0 -1.818717 -0.658346 -0.242866 10 1 0 -1.895463 -1.335335 -1.084254 11 6 0 -3.052518 -0.211787 0.445106 12 1 0 -3.469773 0.684040 -0.031195 13 1 0 -2.855542 0.048606 1.487432 14 1 0 -3.826725 -0.977993 0.419122 15 8 0 1.873735 -0.097429 -0.565063 16 8 0 2.253409 0.254489 0.761779 17 1 0 1.882104 1.146675 0.809972 18 8 0 -0.592795 1.293622 -0.580637 19 8 0 0.309321 2.188899 0.074133 20 1 0 -0.302737 2.748736 0.561670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089769 0.000000 3 H 1.769052 1.089042 0.000000 4 H 1.769998 1.088407 1.767225 0.000000 5 C 2.163013 1.519811 2.156851 2.146651 0.000000 6 H 2.511158 2.159596 3.063916 2.484335 1.093577 7 C 2.777166 2.526405 2.783897 3.466363 1.532940 8 H 3.078084 2.743630 2.552370 3.745995 2.165697 9 C 2.742357 3.063083 3.472804 4.030685 2.503060 10 H 2.588283 3.109364 3.792048 3.897263 2.665730 11 C 3.922432 4.337804 4.515288 5.368380 3.889440 12 H 4.826741 5.147304 5.380147 6.146595 4.428201 13 H 4.177180 4.474254 4.384128 5.556444 4.148384 14 H 4.152788 4.796114 5.019211 5.781154 4.590249 15 O 3.371351 2.435779 2.761162 2.644788 1.415769 16 O 3.870722 2.862816 2.609921 3.185963 2.317677 17 H 4.429127 3.524401 3.284912 4.003340 2.680230 18 O 4.138785 3.806650 4.092336 4.603520 2.466270 19 O 4.961786 4.376325 4.400731 5.089772 3.097586 20 H 5.528889 5.044458 4.969003 5.853045 3.862573 6 7 8 9 10 6 H 0.000000 7 C 2.138510 0.000000 8 H 3.050594 1.095324 0.000000 9 C 2.686787 1.483628 2.126408 0.000000 10 H 2.452346 2.214265 3.043281 1.082653 0.000000 11 C 4.152546 2.583799 2.775094 1.481548 2.222628 12 H 4.566720 3.040953 3.336855 2.138409 2.768621 13 H 4.658791 2.763026 2.506784 2.137456 3.074184 14 H 4.753199 3.475932 3.687625 2.138340 2.473380 15 O 1.951856 2.458169 2.814590 3.748685 4.001103 16 O 3.203091 2.872141 2.657956 4.292410 4.811290 17 H 3.512114 2.771511 2.493680 4.250017 4.900865 18 O 2.722815 1.443783 2.053809 2.329625 2.976909 19 O 3.598475 2.350136 2.395526 3.568731 4.315455 20 H 4.390226 2.820689 2.666677 3.814929 4.682465 11 12 13 14 15 11 C 0.000000 12 H 1.097028 0.000000 13 H 1.092267 1.757067 0.000000 14 H 1.089561 1.758566 1.771549 0.000000 15 O 5.030059 5.426674 5.157531 5.851432 0.000000 16 O 5.335780 5.793802 5.164333 6.213248 1.424257 17 H 5.131184 5.437296 4.910193 6.103909 1.854343 18 O 3.060824 2.991735 3.308625 4.076525 2.831791 19 O 4.147635 4.069060 4.073650 5.220642 2.843107 20 H 4.042224 3.826824 3.829432 5.131015 3.755957 16 17 18 19 20 16 O 0.000000 17 H 0.967567 0.000000 18 O 3.314024 2.842625 0.000000 19 O 2.827414 2.025175 1.429706 0.000000 20 H 3.577037 2.720622 1.872527 0.962147 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 -0.013945 -2.755645 0.133103 2 6 0 0.874898 -2.131876 0.225129 3 1 0 1.064633 -1.952276 1.282369 4 1 0 1.723931 -2.670497 -0.191595 5 6 0 0.692040 -0.815672 -0.512433 6 1 0 0.520212 -0.996273 -1.577220 7 6 0 -0.503933 -0.024039 0.028741 8 1 0 -0.384308 0.141441 1.104865 9 6 0 -1.794077 -0.703955 -0.244013 10 1 0 -1.848485 -1.390511 -1.079367 11 6 0 -3.043076 -0.281650 0.431743 12 1 0 -3.479166 0.599053 -0.055759 13 1 0 -2.859519 -0.006678 1.472774 14 1 0 -3.797926 -1.067008 0.408124 15 8 0 1.885447 -0.054801 -0.547896 16 8 0 2.247491 0.318863 0.777927 17 1 0 1.853944 1.201992 0.815213 18 8 0 -0.614543 1.274521 -0.592561 19 8 0 0.260810 2.197980 0.059389 20 1 0 -0.368117 2.747040 0.537625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0794614 1.2781608 0.8944074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2242875790 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2125983592 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-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-p673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000040 0.000035 Ang= -0.01 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) = -497.836019097 A.U. after 9 cycles NFock= 9 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 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 0.000000191 -0.000000629 -0.000005137 2 6 -0.000003380 0.000002548 0.000000252 3 1 -0.000002196 -0.000006517 -0.000002527 4 1 0.000000476 0.000001483 -0.000003337 5 6 0.000000238 0.000003010 -0.000002426 6 1 -0.000002910 -0.000000133 0.000000289 7 6 0.000002366 -0.000014994 0.000005934 8 1 0.000000074 -0.000000653 -0.000000257 9 6 0.000005852 0.000005334 0.000000428 10 1 -0.000001640 0.000002472 0.000001324 11 6 -0.000001019 0.000001435 0.000002649 12 1 0.000000453 0.000000935 0.000003290 13 1 0.000001665 -0.000000788 0.000001195 14 1 0.000001197 0.000001633 0.000001904 15 8 -0.000002756 -0.000007885 -0.000010651 16 8 -0.000004419 0.000004765 -0.000003344 17 1 0.000004416 -0.000002628 0.000007984 18 8 -0.000000374 0.000013884 -0.000002267 19 8 -0.000000378 -0.000000747 0.000003328 20 1 0.000002144 -0.000002527 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014994 RMS 0.000004202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015564 RMS 0.000002839 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.52D-07 DEPred=-5.20D-08 R= 2.92D+00 Trust test= 2.92D+00 RLast= 1.19D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 0 0 1 1 1 0 1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00030 0.00128 0.00248 0.00547 0.00791 Eigenvalues --- 0.00932 0.01504 0.02237 0.03587 0.04582 Eigenvalues --- 0.04784 0.04940 0.05584 0.05716 0.06304 Eigenvalues --- 0.07151 0.07235 0.07602 0.08868 0.15537 Eigenvalues --- 0.15737 0.15985 0.15995 0.16006 0.16039 Eigenvalues --- 0.16097 0.16756 0.17947 0.18215 0.19791 Eigenvalues --- 0.20813 0.21359 0.22807 0.27769 0.30156 Eigenvalues --- 0.30618 0.33217 0.33431 0.33508 0.33867 Eigenvalues --- 0.33918 0.34010 0.34098 0.34295 0.34390 Eigenvalues --- 0.34748 0.34901 0.35990 0.36771 0.39925 Eigenvalues --- 0.46855 0.48005 0.52194 0.55809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.63498813D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09839 -0.03176 -0.25376 0.26236 -0.07524 Iteration 1 RMS(Cart)= 0.00039244 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00000 0.00000 0.00000 0.00000 2.05936 R2 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R3 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R4 2.87203 0.00000 -0.00002 0.00001 -0.00001 2.87202 R5 2.06656 0.00000 0.00000 -0.00001 0.00000 2.06656 R6 2.89684 0.00000 0.00001 -0.00002 -0.00001 2.89683 R7 2.67542 0.00000 0.00001 -0.00002 -0.00001 2.67541 R8 2.06986 0.00000 0.00000 -0.00001 -0.00001 2.06986 R9 2.80365 -0.00001 -0.00002 -0.00001 -0.00004 2.80361 R10 2.72835 0.00001 0.00000 0.00004 0.00003 2.72839 R11 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R12 2.79972 0.00000 0.00001 -0.00001 0.00000 2.79972 R13 2.07308 0.00000 -0.00001 0.00000 0.00000 2.07308 R14 2.06409 0.00000 -0.00001 0.00000 -0.00001 2.06407 R15 2.05897 0.00000 0.00001 0.00000 0.00001 2.05898 R16 2.69145 0.00001 0.00003 0.00000 0.00003 2.69148 R17 1.82844 0.00000 0.00000 0.00000 0.00000 1.82843 R18 2.70175 0.00000 -0.00002 0.00001 -0.00001 2.70174 R19 1.81819 0.00000 0.00000 -0.00001 -0.00001 1.81819 A1 1.89492 0.00000 -0.00001 0.00000 -0.00001 1.89491 A2 1.89722 0.00000 -0.00001 0.00000 -0.00001 1.89721 A3 1.93541 0.00000 -0.00001 -0.00001 -0.00002 1.93539 A4 1.89378 0.00000 -0.00001 -0.00001 -0.00001 1.89377 A5 1.92758 0.00001 0.00005 0.00004 0.00009 1.92767 A6 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A7 1.92666 0.00000 -0.00001 -0.00001 -0.00003 1.92664 A8 1.94956 0.00000 0.00003 -0.00001 0.00002 1.94959 A9 1.95645 0.00000 0.00002 0.00001 0.00003 1.95648 A10 1.88224 0.00000 -0.00001 0.00002 0.00001 1.88225 A11 1.76890 0.00000 0.00002 -0.00002 0.00000 1.76890 A12 1.97029 0.00000 -0.00005 0.00001 -0.00004 1.97025 A13 1.91735 0.00000 -0.00003 0.00002 -0.00001 1.91734 A14 1.95721 0.00000 0.00004 -0.00002 0.00002 1.95723 A15 1.95231 0.00000 -0.00005 0.00003 -0.00003 1.95228 A16 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A17 1.87054 0.00000 0.00000 -0.00001 -0.00001 1.87052 A18 1.84051 0.00000 0.00005 -0.00002 0.00003 1.84053 A19 2.06708 0.00000 0.00004 -0.00001 0.00002 2.06711 A20 2.11602 0.00000 -0.00002 0.00002 0.00000 2.11603 A21 2.08326 0.00000 -0.00002 0.00000 -0.00003 2.08323 A22 1.94042 0.00000 -0.00001 0.00001 0.00000 1.94042 A23 1.94422 0.00000 0.00001 -0.00001 0.00000 1.94422 A24 1.94842 0.00000 0.00000 -0.00001 -0.00001 1.94841 A25 1.86318 0.00000 0.00002 0.00001 0.00003 1.86321 A26 1.86882 0.00000 -0.00002 0.00000 -0.00002 1.86880 A27 1.89499 0.00000 -0.00001 0.00000 0.00000 1.89499 A28 1.90917 0.00000 0.00000 -0.00004 -0.00003 1.90914 A29 1.74360 0.00002 0.00000 0.00008 0.00008 1.74368 A30 1.91538 0.00000 -0.00001 0.00000 -0.00001 1.91536 A31 1.76709 0.00000 0.00000 -0.00001 -0.00001 1.76708 D1 -1.05866 0.00000 0.00044 0.00031 0.00074 -1.05791 D2 1.03549 0.00000 0.00044 0.00032 0.00075 1.03624 D3 -3.01656 0.00000 0.00041 0.00034 0.00075 -3.01581 D4 3.12312 0.00000 0.00042 0.00029 0.00071 3.12383 D5 -1.06592 0.00000 0.00042 0.00030 0.00072 -1.06520 D6 1.16521 0.00000 0.00039 0.00032 0.00071 1.16593 D7 1.03682 0.00000 0.00041 0.00029 0.00070 1.03751 D8 3.13096 0.00000 0.00041 0.00030 0.00070 3.13167 D9 -0.92109 0.00000 0.00038 0.00032 0.00070 -0.92039 D10 0.98287 0.00000 0.00009 0.00002 0.00011 0.98299 D11 -1.16162 0.00000 0.00009 0.00002 0.00011 -1.16151 D12 3.05789 0.00000 0.00004 0.00004 0.00007 3.05796 D13 3.10292 0.00000 0.00009 0.00001 0.00010 3.10303 D14 0.95843 0.00000 0.00008 0.00001 0.00010 0.95853 D15 -1.10525 0.00000 0.00003 0.00003 0.00006 -1.10518 D16 -1.24083 0.00000 0.00008 0.00000 0.00008 -1.24075 D17 2.89787 0.00000 0.00008 0.00000 0.00008 2.89794 D18 0.83419 0.00000 0.00002 0.00002 0.00004 0.83423 D19 -1.12100 0.00000 0.00002 -0.00003 -0.00001 -1.12101 D20 3.10773 0.00000 0.00002 -0.00001 0.00001 3.10774 D21 1.09906 0.00000 0.00004 -0.00002 0.00002 1.09908 D22 -0.43074 0.00000 0.00032 -0.00022 0.00009 -0.43064 D23 2.90820 0.00000 0.00037 -0.00027 0.00010 2.90830 D24 -2.57211 0.00000 0.00033 -0.00024 0.00009 -2.57202 D25 0.76683 0.00000 0.00038 -0.00029 0.00010 0.76692 D26 1.69809 0.00000 0.00031 -0.00021 0.00009 1.69818 D27 -1.24616 0.00000 0.00036 -0.00026 0.00010 -1.24606 D28 -1.44580 0.00000 -0.00014 0.00000 -0.00014 -1.44594 D29 0.65673 0.00000 -0.00021 0.00004 -0.00017 0.65655 D30 2.70540 0.00000 -0.00019 0.00002 -0.00017 2.70523 D31 1.40969 0.00000 0.00064 0.00004 0.00069 1.41037 D32 -0.66610 0.00000 0.00062 0.00003 0.00065 -0.66545 D33 -2.78781 0.00000 0.00062 0.00004 0.00066 -2.78715 D34 -1.53277 0.00000 0.00069 -0.00001 0.00069 -1.53208 D35 2.67464 0.00000 0.00066 -0.00002 0.00065 2.67528 D36 0.55293 0.00000 0.00067 -0.00001 0.00066 0.55358 D37 -1.66740 0.00000 0.00006 -0.00009 -0.00003 -1.66743 D38 -1.88301 0.00000 -0.00001 -0.00005 -0.00006 -1.88308 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-6.761707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5329 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4158 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4836 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4438 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0827 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4815 -DE/DX = 0.0 ! ! R13 R(11,12) 1.097 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4243 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9676 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4297 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5707 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7025 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8909 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5058 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4425 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6711 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.3898 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.7017 -DE/DX = 0.0 ! ! A9 A(2,5,15) 112.0963 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8445 -DE/DX = 0.0 ! ! A11 A(6,5,15) 101.3506 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.8894 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.8558 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.1401 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.8589 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1713 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.1738 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.4532 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.4352 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.2391 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3617 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.1781 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3955 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6361 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.7526 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.0754 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.575 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.3874 -DE/DX = 0.0 ! ! A29 A(15,16,17) 99.9008 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.743 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.2467 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.6566 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.3291 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -172.8363 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.9415 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -61.0728 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 66.7618 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.4052 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3909 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -52.7745 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.3144 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -66.5559 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.2039 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 177.7845 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 54.9142 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -63.326 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -71.0941 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 166.0356 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 47.7954 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.2288 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 178.0597 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 62.9715 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -24.6793 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 166.6278 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -147.3712 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 43.936 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 97.2934 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -71.3995 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -82.8382 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 37.6276 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 155.0078 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 80.769 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -38.1646 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -159.7296 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -87.8211 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 153.2453 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 31.6803 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -95.5349 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -107.8887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087571 -2.756903 0.103131 2 6 0 0.817020 -2.156194 0.195109 3 1 0 1.017914 -1.991447 1.252706 4 1 0 1.649765 -2.711621 -0.232285 5 6 0 0.662100 -0.828886 -0.528826 6 1 0 0.479034 -0.995003 -1.594097 7 6 0 -0.510407 -0.013152 0.027691 8 1 0 -0.379829 0.139032 1.104503 9 6 0 -1.818717 -0.658346 -0.242866 10 1 0 -1.895463 -1.335335 -1.084254 11 6 0 -3.052518 -0.211787 0.445106 12 1 0 -3.469773 0.684040 -0.031195 13 1 0 -2.855542 0.048606 1.487432 14 1 0 -3.826725 -0.977993 0.419122 15 8 0 1.873735 -0.097429 -0.565063 16 8 0 2.253409 0.254489 0.761779 17 1 0 1.882104 1.146675 0.809972 18 8 0 -0.592795 1.293622 -0.580637 19 8 0 0.309321 2.188899 0.074133 20 1 0 -0.302737 2.748736 0.561670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089769 0.000000 3 H 1.769052 1.089042 0.000000 4 H 1.769998 1.088407 1.767225 0.000000 5 C 2.163013 1.519811 2.156851 2.146651 0.000000 6 H 2.511158 2.159596 3.063916 2.484335 1.093577 7 C 2.777166 2.526405 2.783897 3.466363 1.532940 8 H 3.078084 2.743630 2.552370 3.745995 2.165697 9 C 2.742357 3.063083 3.472804 4.030685 2.503060 10 H 2.588283 3.109364 3.792048 3.897263 2.665730 11 C 3.922432 4.337804 4.515288 5.368380 3.889440 12 H 4.826741 5.147304 5.380147 6.146595 4.428201 13 H 4.177180 4.474254 4.384128 5.556444 4.148384 14 H 4.152788 4.796114 5.019211 5.781154 4.590249 15 O 3.371351 2.435779 2.761162 2.644788 1.415769 16 O 3.870722 2.862816 2.609921 3.185963 2.317677 17 H 4.429127 3.524401 3.284912 4.003340 2.680230 18 O 4.138785 3.806650 4.092336 4.603520 2.466270 19 O 4.961786 4.376325 4.400731 5.089772 3.097586 20 H 5.528889 5.044458 4.969003 5.853045 3.862573 6 7 8 9 10 6 H 0.000000 7 C 2.138510 0.000000 8 H 3.050594 1.095324 0.000000 9 C 2.686787 1.483628 2.126408 0.000000 10 H 2.452346 2.214265 3.043281 1.082653 0.000000 11 C 4.152546 2.583799 2.775094 1.481548 2.222628 12 H 4.566720 3.040953 3.336855 2.138409 2.768621 13 H 4.658791 2.763026 2.506784 2.137456 3.074184 14 H 4.753199 3.475932 3.687625 2.138340 2.473380 15 O 1.951856 2.458169 2.814590 3.748685 4.001103 16 O 3.203091 2.872141 2.657956 4.292410 4.811290 17 H 3.512114 2.771511 2.493680 4.250017 4.900865 18 O 2.722815 1.443783 2.053809 2.329625 2.976909 19 O 3.598475 2.350136 2.395526 3.568731 4.315455 20 H 4.390226 2.820689 2.666677 3.814929 4.682465 11 12 13 14 15 11 C 0.000000 12 H 1.097028 0.000000 13 H 1.092267 1.757067 0.000000 14 H 1.089561 1.758566 1.771549 0.000000 15 O 5.030059 5.426674 5.157531 5.851432 0.000000 16 O 5.335780 5.793802 5.164333 6.213248 1.424257 17 H 5.131184 5.437296 4.910193 6.103909 1.854343 18 O 3.060824 2.991735 3.308625 4.076525 2.831791 19 O 4.147635 4.069060 4.073650 5.220642 2.843107 20 H 4.042224 3.826824 3.829432 5.131015 3.755957 16 17 18 19 20 16 O 0.000000 17 H 0.967567 0.000000 18 O 3.314024 2.842625 0.000000 19 O 2.827414 2.025175 1.429706 0.000000 20 H 3.577037 2.720622 1.872527 0.962147 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 -0.013945 -2.755645 0.133103 2 6 0 0.874898 -2.131876 0.225129 3 1 0 1.064633 -1.952276 1.282369 4 1 0 1.723931 -2.670497 -0.191595 5 6 0 0.692040 -0.815672 -0.512433 6 1 0 0.520212 -0.996273 -1.577220 7 6 0 -0.503933 -0.024039 0.028741 8 1 0 -0.384308 0.141441 1.104865 9 6 0 -1.794077 -0.703955 -0.244013 10 1 0 -1.848485 -1.390511 -1.079367 11 6 0 -3.043076 -0.281650 0.431743 12 1 0 -3.479166 0.599053 -0.055759 13 1 0 -2.859519 -0.006678 1.472774 14 1 0 -3.797926 -1.067008 0.408124 15 8 0 1.885447 -0.054801 -0.547896 16 8 0 2.247491 0.318863 0.777927 17 1 0 1.853944 1.201992 0.815213 18 8 0 -0.614543 1.274521 -0.592561 19 8 0 0.260810 2.197980 0.059389 20 1 0 -0.368117 2.747040 0.537625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0794614 1.2781608 0.8944074 ********************************************************************** 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 -- -19.32598 -19.32391 -19.30248 -19.29265 -10.35145 Alpha occ. eigenvalues -- -10.34290 -10.31662 -10.29402 -10.27596 -1.24767 Alpha occ. eigenvalues -- -1.22370 -1.03911 -1.00256 -0.90250 -0.85398 Alpha occ. eigenvalues -- -0.78916 -0.71590 -0.68526 -0.64467 -0.61218 Alpha occ. eigenvalues -- -0.59640 -0.57399 -0.55671 -0.54632 -0.51728 Alpha occ. eigenvalues -- -0.50832 -0.49495 -0.48733 -0.47933 -0.47170 Alpha occ. eigenvalues -- -0.45113 -0.43315 -0.40156 -0.38168 -0.36858 Alpha occ. eigenvalues -- -0.34726 -0.30015 Alpha virt. eigenvalues -- 0.02380 0.03063 0.03878 0.03963 0.05097 Alpha virt. eigenvalues -- 0.05388 0.05800 0.05935 0.07135 0.07648 Alpha virt. eigenvalues -- 0.08036 0.09060 0.10203 0.10294 0.10818 Alpha virt. eigenvalues -- 0.11094 0.11653 0.12128 0.12394 0.13281 Alpha virt. eigenvalues -- 0.13418 0.13768 0.14227 0.14654 0.15202 Alpha virt. eigenvalues -- 0.15798 0.16144 0.16153 0.17139 0.17832 Alpha virt. eigenvalues -- 0.18283 0.18685 0.19274 0.19781 0.20403 Alpha virt. eigenvalues -- 0.20839 0.21813 0.22325 0.22654 0.23028 Alpha virt. eigenvalues -- 0.23682 0.23892 0.24735 0.24946 0.25231 Alpha virt. eigenvalues -- 0.25955 0.26999 0.27413 0.27809 0.28449 Alpha virt. eigenvalues -- 0.28704 0.29230 0.29895 0.30063 0.30713 Alpha virt. eigenvalues -- 0.31170 0.31537 0.32129 0.32418 0.33040 Alpha virt. eigenvalues -- 0.33716 0.33961 0.34770 0.35132 0.35506 Alpha virt. eigenvalues -- 0.35614 0.36276 0.37015 0.37219 0.37334 Alpha virt. eigenvalues -- 0.38296 0.39133 0.39669 0.39962 0.40460 Alpha virt. eigenvalues -- 0.40702 0.41354 0.41679 0.42284 0.42580 Alpha virt. eigenvalues -- 0.43085 0.43487 0.43648 0.44900 0.45252 Alpha virt. eigenvalues -- 0.45373 0.45658 0.46085 0.46540 0.46834 Alpha virt. eigenvalues -- 0.47148 0.47563 0.48147 0.48588 0.49388 Alpha virt. eigenvalues -- 0.50285 0.50571 0.51393 0.51970 0.52315 Alpha virt. eigenvalues -- 0.53229 0.53934 0.54228 0.54979 0.55167 Alpha virt. eigenvalues -- 0.55898 0.56065 0.56922 0.57097 0.57523 Alpha virt. eigenvalues -- 0.58840 0.58955 0.59705 0.59835 0.60881 Alpha virt. eigenvalues -- 0.61474 0.61983 0.63034 0.64025 0.65343 Alpha virt. eigenvalues -- 0.66062 0.67119 0.67838 0.68145 0.68735 Alpha virt. eigenvalues -- 0.69659 0.70375 0.71121 0.72584 0.72627 Alpha virt. eigenvalues -- 0.73286 0.74227 0.74448 0.75160 0.76811 Alpha virt. eigenvalues -- 0.77237 0.77735 0.78111 0.79241 0.80121 Alpha virt. eigenvalues -- 0.80869 0.81632 0.81997 0.82176 0.83027 Alpha virt. eigenvalues -- 0.83459 0.84198 0.84852 0.85287 0.86078 Alpha virt. eigenvalues -- 0.87055 0.87535 0.88162 0.88399 0.89243 Alpha virt. eigenvalues -- 0.89816 0.89979 0.90653 0.91675 0.92321 Alpha virt. eigenvalues -- 0.92698 0.93734 0.93951 0.94391 0.95700 Alpha virt. eigenvalues -- 0.96640 0.97148 0.97455 0.98035 0.98281 Alpha virt. eigenvalues -- 0.98913 0.99320 1.00549 1.01346 1.01620 Alpha virt. eigenvalues -- 1.02118 1.02787 1.03926 1.04510 1.04928 Alpha virt. eigenvalues -- 1.05381 1.05678 1.06161 1.07685 1.08070 Alpha virt. eigenvalues -- 1.08920 1.09677 1.09876 1.10054 1.11014 Alpha virt. eigenvalues -- 1.11201 1.12446 1.12917 1.13779 1.14586 Alpha virt. eigenvalues -- 1.14932 1.15600 1.16416 1.16729 1.17469 Alpha virt. eigenvalues -- 1.18298 1.19667 1.19862 1.20516 1.21132 Alpha virt. eigenvalues -- 1.21871 1.22646 1.23250 1.24350 1.24777 Alpha virt. eigenvalues -- 1.25807 1.26612 1.26844 1.28345 1.28688 Alpha virt. eigenvalues -- 1.29663 1.29938 1.30531 1.32170 1.32994 Alpha virt. eigenvalues -- 1.33841 1.34925 1.35138 1.35302 1.36887 Alpha virt. eigenvalues -- 1.36995 1.37838 1.38885 1.39170 1.40272 Alpha virt. eigenvalues -- 1.41384 1.42564 1.43062 1.44236 1.45010 Alpha virt. eigenvalues -- 1.46638 1.47265 1.47501 1.48834 1.49763 Alpha virt. eigenvalues -- 1.50575 1.51110 1.52631 1.53164 1.53822 Alpha virt. eigenvalues -- 1.54111 1.55029 1.55528 1.56614 1.56712 Alpha virt. eigenvalues -- 1.57296 1.57832 1.58938 1.59261 1.60333 Alpha virt. eigenvalues -- 1.61115 1.61950 1.62950 1.63172 1.64612 Alpha virt. eigenvalues -- 1.65390 1.65474 1.67441 1.67519 1.68420 Alpha virt. eigenvalues -- 1.68884 1.70007 1.70478 1.71204 1.71474 Alpha virt. eigenvalues -- 1.72887 1.74057 1.74975 1.75974 1.76272 Alpha virt. eigenvalues -- 1.76797 1.77423 1.77817 1.78487 1.79388 Alpha virt. eigenvalues -- 1.80471 1.81956 1.82527 1.83018 1.83711 Alpha virt. eigenvalues -- 1.84849 1.85795 1.86334 1.87576 1.88610 Alpha virt. eigenvalues -- 1.90844 1.91614 1.91768 1.92419 1.93926 Alpha virt. eigenvalues -- 1.94710 1.95957 1.97085 1.97544 1.99194 Alpha virt. eigenvalues -- 2.00509 2.01180 2.02211 2.04209 2.04595 Alpha virt. eigenvalues -- 2.06728 2.07839 2.08191 2.09321 2.10675 Alpha virt. eigenvalues -- 2.10975 2.11829 2.12528 2.13117 2.14054 Alpha virt. eigenvalues -- 2.15686 2.16373 2.17270 2.19513 2.19952 Alpha virt. eigenvalues -- 2.20664 2.22047 2.23324 2.23644 2.24442 Alpha virt. eigenvalues -- 2.26066 2.26812 2.28949 2.29149 2.30984 Alpha virt. eigenvalues -- 2.32107 2.32809 2.33583 2.35555 2.36844 Alpha virt. eigenvalues -- 2.38000 2.39754 2.41112 2.41662 2.44091 Alpha virt. eigenvalues -- 2.46037 2.47034 2.49352 2.49513 2.53071 Alpha virt. eigenvalues -- 2.53578 2.54185 2.55956 2.57367 2.59223 Alpha virt. eigenvalues -- 2.62429 2.63424 2.64311 2.66133 2.67903 Alpha virt. eigenvalues -- 2.69991 2.70626 2.73128 2.73608 2.74668 Alpha virt. eigenvalues -- 2.77587 2.80252 2.83086 2.83859 2.84696 Alpha virt. eigenvalues -- 2.87613 2.88842 2.90457 2.91649 2.92568 Alpha virt. eigenvalues -- 2.93553 2.96031 2.98772 3.00991 3.01413 Alpha virt. eigenvalues -- 3.03584 3.04898 3.06631 3.08574 3.09553 Alpha virt. eigenvalues -- 3.13939 3.14620 3.16203 3.17040 3.18431 Alpha virt. eigenvalues -- 3.20463 3.20725 3.21741 3.23730 3.25194 Alpha virt. eigenvalues -- 3.27079 3.28687 3.31133 3.32311 3.32839 Alpha virt. eigenvalues -- 3.35273 3.36234 3.37032 3.39026 3.39708 Alpha virt. eigenvalues -- 3.41818 3.43007 3.44217 3.44634 3.46313 Alpha virt. eigenvalues -- 3.46787 3.47895 3.49906 3.50368 3.51916 Alpha virt. eigenvalues -- 3.53851 3.55620 3.56059 3.57403 3.60160 Alpha virt. eigenvalues -- 3.61074 3.61867 3.63542 3.65180 3.66536 Alpha virt. eigenvalues -- 3.67651 3.67897 3.69870 3.72314 3.72916 Alpha virt. eigenvalues -- 3.74449 3.75573 3.76633 3.77158 3.77609 Alpha virt. eigenvalues -- 3.78672 3.81100 3.82312 3.83683 3.84423 Alpha virt. eigenvalues -- 3.85658 3.87152 3.90148 3.91854 3.92536 Alpha virt. eigenvalues -- 3.94234 3.94753 3.96603 3.97881 4.00577 Alpha virt. eigenvalues -- 4.01935 4.03316 4.03622 4.05373 4.06455 Alpha virt. eigenvalues -- 4.07362 4.09589 4.09805 4.10984 4.12146 Alpha virt. eigenvalues -- 4.13332 4.14890 4.17144 4.17843 4.18780 Alpha virt. eigenvalues -- 4.19724 4.20446 4.22344 4.24123 4.24878 Alpha virt. eigenvalues -- 4.25821 4.27033 4.29880 4.31249 4.32642 Alpha virt. eigenvalues -- 4.33820 4.35012 4.38201 4.39326 4.41697 Alpha virt. eigenvalues -- 4.43399 4.44704 4.45679 4.46958 4.47130 Alpha virt. eigenvalues -- 4.48285 4.50086 4.50351 4.52803 4.54260 Alpha virt. eigenvalues -- 4.54646 4.57438 4.58138 4.59580 4.60842 Alpha virt. eigenvalues -- 4.62149 4.63571 4.65677 4.66801 4.68989 Alpha virt. eigenvalues -- 4.70504 4.70743 4.73274 4.74776 4.75835 Alpha virt. eigenvalues -- 4.77403 4.78715 4.80640 4.81521 4.83012 Alpha virt. eigenvalues -- 4.85952 4.87894 4.91311 4.92285 4.93028 Alpha virt. eigenvalues -- 4.94123 4.95932 4.97938 5.00125 5.01220 Alpha virt. eigenvalues -- 5.01900 5.02669 5.04286 5.08139 5.08606 Alpha virt. eigenvalues -- 5.10334 5.12308 5.14582 5.15396 5.15841 Alpha virt. eigenvalues -- 5.17966 5.19702 5.20504 5.22335 5.23871 Alpha virt. eigenvalues -- 5.25286 5.27088 5.27304 5.29119 5.30400 Alpha virt. eigenvalues -- 5.33610 5.35451 5.37595 5.38932 5.41128 Alpha virt. eigenvalues -- 5.45002 5.45425 5.49827 5.51467 5.53410 Alpha virt. eigenvalues -- 5.57723 5.60871 5.63118 5.65819 5.66640 Alpha virt. eigenvalues -- 5.71695 5.76604 5.78287 5.83869 5.87516 Alpha virt. eigenvalues -- 5.87724 5.91526 5.95248 5.96797 5.99147 Alpha virt. eigenvalues -- 5.99770 6.02631 6.05161 6.11706 6.15150 Alpha virt. eigenvalues -- 6.18814 6.26921 6.30409 6.33630 6.35454 Alpha virt. eigenvalues -- 6.41125 6.42739 6.44508 6.47134 6.50225 Alpha virt. eigenvalues -- 6.53537 6.54600 6.56056 6.57875 6.60463 Alpha virt. eigenvalues -- 6.62650 6.65391 6.66568 6.68183 6.73663 Alpha virt. eigenvalues -- 6.75957 6.77765 6.79977 6.83545 6.86861 Alpha virt. eigenvalues -- 6.90976 6.94900 6.97677 6.98198 6.99939 Alpha virt. eigenvalues -- 7.02530 7.03090 7.04513 7.06795 7.09644 Alpha virt. eigenvalues -- 7.11345 7.12445 7.15170 7.17905 7.23036 Alpha virt. eigenvalues -- 7.25606 7.31028 7.34654 7.45714 7.47214 Alpha virt. eigenvalues -- 7.50185 7.65185 7.68788 7.73583 7.75862 Alpha virt. eigenvalues -- 7.80590 7.85277 8.21906 8.26828 8.37655 Alpha virt. eigenvalues -- 8.41559 14.88228 15.30954 15.45981 15.83259 Alpha virt. eigenvalues -- 16.45367 17.11442 17.65547 18.55947 19.56982 Beta occ. eigenvalues -- -19.32546 -19.32246 -19.30249 -19.29263 -10.35222 Beta occ. eigenvalues -- -10.34286 -10.30564 -10.29470 -10.27582 -1.24526 Beta occ. eigenvalues -- -1.22343 -1.03551 -1.00183 -0.88674 -0.84970 Beta occ. eigenvalues -- -0.78633 -0.70881 -0.67226 -0.64006 -0.61099 Beta occ. eigenvalues -- -0.59317 -0.56978 -0.55504 -0.54254 -0.50831 Beta occ. eigenvalues -- -0.50018 -0.49364 -0.48124 -0.47766 -0.47038 Beta occ. eigenvalues -- -0.44621 -0.43179 -0.39977 -0.37968 -0.36753 Beta occ. eigenvalues -- -0.34611 Beta virt. eigenvalues -- -0.01221 0.02563 0.03206 0.04020 0.04202 Beta virt. eigenvalues -- 0.05279 0.05645 0.05950 0.06107 0.07235 Beta virt. eigenvalues -- 0.07793 0.08176 0.09302 0.10281 0.10689 Beta virt. eigenvalues -- 0.11127 0.11238 0.11801 0.12428 0.12513 Beta virt. eigenvalues -- 0.13382 0.13588 0.13848 0.14332 0.14809 Beta virt. eigenvalues -- 0.15331 0.15943 0.16279 0.16374 0.17573 Beta virt. eigenvalues -- 0.17999 0.18413 0.18817 0.19395 0.19845 Beta virt. eigenvalues -- 0.20489 0.20941 0.22089 0.22464 0.22776 Beta virt. eigenvalues -- 0.23224 0.23778 0.24297 0.24886 0.25132 Beta virt. eigenvalues -- 0.25404 0.26092 0.27214 0.27513 0.27885 Beta virt. eigenvalues -- 0.28539 0.28865 0.29312 0.29966 0.30248 Beta virt. eigenvalues -- 0.30867 0.31319 0.31667 0.32178 0.32584 Beta virt. eigenvalues -- 0.33196 0.33794 0.34398 0.34849 0.35244 Beta virt. eigenvalues -- 0.35714 0.35773 0.36580 0.37068 0.37307 Beta virt. eigenvalues -- 0.37578 0.38580 0.39231 0.39782 0.40101 Beta virt. eigenvalues -- 0.40630 0.40702 0.41502 0.41927 0.42304 Beta virt. eigenvalues -- 0.42852 0.43244 0.43603 0.43887 0.44983 Beta virt. eigenvalues -- 0.45379 0.45416 0.45715 0.46272 0.46656 Beta virt. eigenvalues -- 0.46846 0.47328 0.47640 0.48162 0.48738 Beta virt. eigenvalues -- 0.49469 0.50417 0.50618 0.51366 0.52146 Beta virt. eigenvalues -- 0.52340 0.53287 0.54155 0.54264 0.55133 Beta virt. eigenvalues -- 0.55253 0.55891 0.56262 0.56969 0.57151 Beta virt. eigenvalues -- 0.57720 0.58857 0.59059 0.59720 0.59864 Beta virt. eigenvalues -- 0.61071 0.61515 0.62075 0.63126 0.64053 Beta virt. eigenvalues -- 0.65409 0.66270 0.67146 0.67790 0.68295 Beta virt. eigenvalues -- 0.68698 0.69797 0.70474 0.71162 0.72569 Beta virt. eigenvalues -- 0.72736 0.73384 0.74379 0.74487 0.75248 Beta virt. eigenvalues -- 0.77058 0.77362 0.77850 0.78081 0.79274 Beta virt. eigenvalues -- 0.80203 0.80904 0.81663 0.82102 0.82276 Beta virt. eigenvalues -- 0.83175 0.83538 0.84263 0.84903 0.85395 Beta virt. eigenvalues -- 0.86111 0.87114 0.87571 0.88247 0.88450 Beta virt. eigenvalues -- 0.89241 0.89862 0.90083 0.90699 0.91777 Beta virt. eigenvalues -- 0.92396 0.92702 0.93765 0.93982 0.94456 Beta virt. eigenvalues -- 0.96039 0.96744 0.97155 0.97485 0.98194 Beta virt. eigenvalues -- 0.98388 0.98955 0.99328 1.00587 1.01386 Beta virt. eigenvalues -- 1.01644 1.02195 1.02875 1.03959 1.04507 Beta virt. eigenvalues -- 1.04933 1.05337 1.05750 1.06185 1.07756 Beta virt. eigenvalues -- 1.08094 1.08949 1.09798 1.10001 1.10196 Beta virt. eigenvalues -- 1.11089 1.11222 1.12456 1.13002 1.13804 Beta virt. eigenvalues -- 1.14587 1.15020 1.15650 1.16410 1.16842 Beta virt. eigenvalues -- 1.17534 1.18339 1.19722 1.19867 1.20653 Beta virt. eigenvalues -- 1.21136 1.21874 1.22601 1.23333 1.24351 Beta virt. eigenvalues -- 1.24888 1.25812 1.26702 1.26829 1.28351 Beta virt. eigenvalues -- 1.28740 1.29657 1.30165 1.30576 1.32202 Beta virt. eigenvalues -- 1.32973 1.33935 1.34918 1.35185 1.35282 Beta virt. eigenvalues -- 1.36923 1.37033 1.37835 1.38924 1.39317 Beta virt. eigenvalues -- 1.40274 1.41629 1.42633 1.43028 1.44476 Beta virt. eigenvalues -- 1.45106 1.46635 1.47261 1.47595 1.48885 Beta virt. eigenvalues -- 1.49877 1.50781 1.51460 1.52672 1.53276 Beta virt. eigenvalues -- 1.53882 1.54136 1.55097 1.55648 1.56729 Beta virt. eigenvalues -- 1.56817 1.57369 1.57922 1.59059 1.59405 Beta virt. eigenvalues -- 1.60489 1.61167 1.62073 1.63021 1.63237 Beta virt. eigenvalues -- 1.64877 1.65471 1.65699 1.67550 1.67594 Beta virt. eigenvalues -- 1.68473 1.68956 1.70064 1.70544 1.71297 Beta virt. eigenvalues -- 1.71765 1.73271 1.74176 1.75024 1.76058 Beta virt. eigenvalues -- 1.76495 1.76937 1.77466 1.77981 1.78557 Beta virt. eigenvalues -- 1.79616 1.80894 1.82061 1.82658 1.83162 Beta virt. eigenvalues -- 1.83888 1.85081 1.85966 1.86458 1.87668 Beta virt. eigenvalues -- 1.88764 1.91146 1.91841 1.91951 1.92538 Beta virt. eigenvalues -- 1.94090 1.94801 1.95987 1.97419 1.97603 Beta virt. eigenvalues -- 1.99378 2.00714 2.01377 2.02348 2.04328 Beta virt. eigenvalues -- 2.04823 2.06945 2.07917 2.08370 2.09587 Beta virt. eigenvalues -- 2.10771 2.11071 2.12365 2.12636 2.13224 Beta virt. eigenvalues -- 2.14310 2.15857 2.16446 2.17541 2.19585 Beta virt. eigenvalues -- 2.20041 2.20875 2.22151 2.23420 2.23714 Beta virt. eigenvalues -- 2.24657 2.26155 2.27096 2.28996 2.29199 Beta virt. eigenvalues -- 2.31093 2.32220 2.32988 2.33717 2.35741 Beta virt. eigenvalues -- 2.36940 2.38187 2.39869 2.41487 2.41849 Beta virt. eigenvalues -- 2.44325 2.46348 2.47165 2.49440 2.49695 Beta virt. eigenvalues -- 2.53175 2.53798 2.54277 2.56136 2.57515 Beta virt. eigenvalues -- 2.59366 2.62543 2.63454 2.64448 2.66452 Beta virt. eigenvalues -- 2.68061 2.70109 2.70809 2.73215 2.73708 Beta virt. eigenvalues -- 2.74919 2.77740 2.80449 2.83201 2.84050 Beta virt. eigenvalues -- 2.84845 2.87825 2.89013 2.90738 2.91922 Beta virt. eigenvalues -- 2.92792 2.93685 2.96117 2.99194 3.01307 Beta virt. eigenvalues -- 3.01664 3.04141 3.05362 3.07015 3.08726 Beta virt. eigenvalues -- 3.09906 3.14334 3.15097 3.16599 3.17451 Beta virt. eigenvalues -- 3.18924 3.20951 3.21221 3.21841 3.24125 Beta virt. eigenvalues -- 3.25427 3.27451 3.29321 3.31469 3.32908 Beta virt. eigenvalues -- 3.33613 3.35499 3.36938 3.37755 3.39464 Beta virt. eigenvalues -- 3.40279 3.42321 3.43468 3.44465 3.45054 Beta virt. eigenvalues -- 3.46518 3.47234 3.48059 3.50001 3.50654 Beta virt. eigenvalues -- 3.52614 3.54160 3.56247 3.56728 3.57708 Beta virt. eigenvalues -- 3.60825 3.61459 3.62398 3.63986 3.65476 Beta virt. eigenvalues -- 3.66990 3.68118 3.68166 3.70177 3.72678 Beta virt. eigenvalues -- 3.73643 3.75108 3.75947 3.77146 3.77707 Beta virt. eigenvalues -- 3.78530 3.79150 3.81557 3.82814 3.84510 Beta virt. eigenvalues -- 3.85424 3.86220 3.87385 3.90442 3.92318 Beta virt. eigenvalues -- 3.93226 3.94511 3.95047 3.97075 3.98121 Beta virt. eigenvalues -- 4.01103 4.02373 4.03753 4.03895 4.05658 Beta virt. eigenvalues -- 4.06766 4.07549 4.09882 4.09946 4.11488 Beta virt. eigenvalues -- 4.12332 4.13571 4.15252 4.17492 4.18373 Beta virt. eigenvalues -- 4.19151 4.20147 4.20816 4.22534 4.24275 Beta virt. eigenvalues -- 4.25153 4.26132 4.27596 4.30075 4.31710 Beta virt. eigenvalues -- 4.32961 4.34138 4.35216 4.38635 4.39672 Beta virt. eigenvalues -- 4.41969 4.43475 4.44897 4.46338 4.47186 Beta virt. eigenvalues -- 4.47439 4.48569 4.50285 4.50595 4.53124 Beta virt. eigenvalues -- 4.54534 4.54851 4.57657 4.58539 4.59957 Beta virt. eigenvalues -- 4.61088 4.62510 4.63841 4.65786 4.67020 Beta virt. eigenvalues -- 4.69304 4.70697 4.71270 4.73575 4.75114 Beta virt. eigenvalues -- 4.75972 4.77648 4.78968 4.80797 4.81911 Beta virt. eigenvalues -- 4.83212 4.86130 4.88156 4.91406 4.92496 Beta virt. eigenvalues -- 4.93211 4.94637 4.96140 4.98262 5.00410 Beta virt. eigenvalues -- 5.01346 5.02054 5.02968 5.04703 5.08592 Beta virt. eigenvalues -- 5.09055 5.10561 5.12432 5.14794 5.15636 Beta virt. eigenvalues -- 5.16278 5.18095 5.19810 5.20728 5.22459 Beta virt. eigenvalues -- 5.24285 5.25431 5.27224 5.27509 5.29343 Beta virt. eigenvalues -- 5.30533 5.33854 5.35641 5.37684 5.39209 Beta virt. eigenvalues -- 5.41372 5.45169 5.45591 5.50121 5.51942 Beta virt. eigenvalues -- 5.53470 5.57961 5.60999 5.63191 5.66003 Beta virt. eigenvalues -- 5.66815 5.71788 5.76830 5.78801 5.84151 Beta virt. eigenvalues -- 5.87593 5.88069 5.91788 5.95334 5.97021 Beta virt. eigenvalues -- 5.99359 6.00026 6.03044 6.05318 6.11783 Beta virt. eigenvalues -- 6.15241 6.18860 6.27064 6.30493 6.33746 Beta virt. eigenvalues -- 6.35860 6.41165 6.42799 6.44588 6.47242 Beta virt. eigenvalues -- 6.50428 6.53577 6.54696 6.56186 6.57916 Beta virt. eigenvalues -- 6.60539 6.62709 6.65481 6.66688 6.68257 Beta virt. eigenvalues -- 6.73713 6.76138 6.77806 6.80069 6.83567 Beta virt. eigenvalues -- 6.86926 6.91073 6.94970 6.97766 6.98310 Beta virt. eigenvalues -- 7.00006 7.02676 7.03145 7.04580 7.06861 Beta virt. eigenvalues -- 7.09772 7.11512 7.12461 7.15209 7.18005 Beta virt. eigenvalues -- 7.23112 7.25763 7.31180 7.34811 7.45821 Beta virt. eigenvalues -- 7.47288 7.50216 7.65376 7.68898 7.73712 Beta virt. eigenvalues -- 7.75878 7.80664 7.85406 8.22059 8.26843 Beta virt. eigenvalues -- 8.37773 8.41582 14.88510 15.30980 15.46038 Beta virt. eigenvalues -- 15.83368 16.46762 17.11487 17.65561 18.56036 Beta virt. eigenvalues -- 19.57323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381287 0.321944 -0.019163 -0.030911 0.023008 0.007067 2 C 0.321944 6.182761 0.409862 0.464244 -0.284596 -0.174320 3 H -0.019163 0.409862 0.412400 -0.000714 -0.046211 0.006611 4 H -0.030911 0.464244 -0.000714 0.414161 -0.079444 -0.045186 5 C 0.023008 -0.284596 -0.046211 -0.079444 6.165688 0.401829 6 H 0.007067 -0.174320 0.006611 -0.045186 0.401829 0.697878 7 C -0.023181 0.097858 -0.002531 0.028773 -0.184458 -0.170987 8 H 0.012071 -0.038891 -0.025813 -0.000901 -0.015511 -0.015994 9 C -0.017107 0.030444 -0.005915 0.013988 -0.075691 -0.061135 10 H 0.001050 -0.004407 0.001048 0.000743 -0.010650 -0.023417 11 C -0.000047 -0.001980 -0.000426 -0.001835 -0.028254 0.013036 12 H -0.000693 -0.001334 0.000050 0.000004 -0.002292 0.000404 13 H -0.000128 0.000311 0.000451 -0.000209 0.006618 0.003356 14 H 0.000556 0.001652 0.000251 -0.000104 0.001542 0.000129 15 O -0.002837 0.077068 0.009838 0.007697 -0.370507 -0.039752 16 O 0.004007 0.003045 0.002726 0.001311 -0.068066 -0.001222 17 H -0.000619 0.007401 0.001288 -0.000843 0.028812 0.007630 18 O 0.002606 0.000125 0.003668 -0.004434 0.070337 0.075636 19 O -0.000504 -0.006718 -0.000709 0.000584 0.086844 -0.008549 20 H 0.000103 -0.000054 -0.000097 -0.000049 -0.023881 -0.002659 7 8 9 10 11 12 1 H -0.023181 0.012071 -0.017107 0.001050 -0.000047 -0.000693 2 C 0.097858 -0.038891 0.030444 -0.004407 -0.001980 -0.001334 3 H -0.002531 -0.025813 -0.005915 0.001048 -0.000426 0.000050 4 H 0.028773 -0.000901 0.013988 0.000743 -0.001835 0.000004 5 C -0.184458 -0.015511 -0.075691 -0.010650 -0.028254 -0.002292 6 H -0.170987 -0.015994 -0.061135 -0.023417 0.013036 0.000404 7 C 5.792391 0.385265 -0.546273 -0.001353 0.019248 -0.007567 8 H 0.385265 0.684014 -0.331717 0.042775 0.001017 -0.007826 9 C -0.546273 -0.331717 7.701655 0.131111 -0.105874 0.002076 10 H -0.001353 0.042775 0.131111 0.591909 -0.069498 -0.005373 11 C 0.019248 0.001017 -0.105874 -0.069498 5.937645 0.373668 12 H -0.007567 -0.007826 0.002076 -0.005373 0.373668 0.353226 13 H 0.001964 0.004993 0.012665 -0.002239 0.362418 -0.002386 14 H -0.018880 -0.008676 -0.046847 -0.031418 0.451665 -0.002784 15 O 0.043129 0.026800 0.021689 0.003199 0.002015 0.000352 16 O -0.028696 -0.019171 0.005599 -0.000860 0.001475 0.000209 17 H -0.010897 -0.003981 -0.002629 -0.000728 0.001635 -0.000101 18 O -0.157588 -0.082092 -0.006947 -0.018280 0.009466 0.015032 19 O -0.182851 0.017780 0.016738 -0.000842 -0.001577 -0.001065 20 H 0.019980 0.032000 -0.009117 0.001427 0.003920 -0.000558 13 14 15 16 17 18 1 H -0.000128 0.000556 -0.002837 0.004007 -0.000619 0.002606 2 C 0.000311 0.001652 0.077068 0.003045 0.007401 0.000125 3 H 0.000451 0.000251 0.009838 0.002726 0.001288 0.003668 4 H -0.000209 -0.000104 0.007697 0.001311 -0.000843 -0.004434 5 C 0.006618 0.001542 -0.370507 -0.068066 0.028812 0.070337 6 H 0.003356 0.000129 -0.039752 -0.001222 0.007630 0.075636 7 C 0.001964 -0.018880 0.043129 -0.028696 -0.010897 -0.157588 8 H 0.004993 -0.008676 0.026800 -0.019171 -0.003981 -0.082092 9 C 0.012665 -0.046847 0.021689 0.005599 -0.002629 -0.006947 10 H -0.002239 -0.031418 0.003199 -0.000860 -0.000728 -0.018280 11 C 0.362418 0.451665 0.002015 0.001475 0.001635 0.009466 12 H -0.002386 -0.002784 0.000352 0.000209 -0.000101 0.015032 13 H 0.386200 -0.008607 -0.000593 0.001114 0.000697 -0.013199 14 H -0.008607 0.401847 -0.000353 0.000091 0.000150 0.003202 15 O -0.000593 -0.000353 8.912007 -0.194556 0.015118 -0.016476 16 O 0.001114 0.000091 -0.194556 8.563837 0.155310 0.011981 17 H 0.000697 0.000150 0.015118 0.155310 0.560149 0.000939 18 O -0.013199 0.003202 -0.016476 0.011981 0.000939 8.793167 19 O -0.003434 0.000373 -0.002382 -0.013856 -0.019128 -0.199777 20 H -0.001204 -0.000112 0.002403 0.001129 -0.005217 0.011695 19 20 1 H -0.000504 0.000103 2 C -0.006718 -0.000054 3 H -0.000709 -0.000097 4 H 0.000584 -0.000049 5 C 0.086844 -0.023881 6 H -0.008549 -0.002659 7 C -0.182851 0.019980 8 H 0.017780 0.032000 9 C 0.016738 -0.009117 10 H -0.000842 0.001427 11 C -0.001577 0.003920 12 H -0.001065 -0.000558 13 H -0.003434 -0.001204 14 H 0.000373 -0.000112 15 O -0.002382 0.002403 16 O -0.013856 0.001129 17 H -0.019128 -0.005217 18 O -0.199777 0.011695 19 O 8.390155 0.176809 20 H 0.176809 0.656772 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002778 0.006972 -0.000703 -0.003021 0.001078 -0.002392 2 C 0.006972 0.020445 0.002188 -0.004871 -0.004573 0.000921 3 H -0.000703 0.002188 -0.002890 0.001103 -0.000593 -0.001164 4 H -0.003021 -0.004871 0.001103 0.005515 -0.003420 0.002369 5 C 0.001078 -0.004573 -0.000593 -0.003420 0.012096 -0.003585 6 H -0.002392 0.000921 -0.001164 0.002369 -0.003585 -0.004015 7 C 0.003702 0.010239 -0.001780 -0.001222 0.009240 -0.007368 8 H 0.000193 0.002352 -0.000841 -0.000476 0.005395 0.000417 9 C -0.010952 -0.014661 0.003208 0.007315 -0.015156 0.009015 10 H -0.001723 -0.004767 -0.000132 0.000215 0.007255 0.000886 11 C 0.001155 0.001694 -0.000490 -0.000532 -0.003279 -0.002041 12 H -0.000399 -0.000222 -0.000009 0.000039 -0.000741 0.000066 13 H 0.000051 -0.000376 -0.000047 -0.000044 0.000655 0.000004 14 H 0.000552 0.000587 -0.000002 -0.000051 -0.000314 -0.000205 15 O 0.000190 -0.000069 0.000410 -0.000362 0.001898 0.000942 16 O -0.000383 -0.000092 -0.000091 0.000615 -0.001673 0.000451 17 H 0.000111 0.000120 0.000058 -0.000110 0.000410 -0.000097 18 O -0.000921 -0.001535 -0.000073 0.000253 0.003577 0.000936 19 O 0.000272 0.000254 0.000092 -0.000110 -0.000033 -0.000126 20 H 0.000069 0.000232 0.000008 -0.000017 0.000219 -0.000129 7 8 9 10 11 12 1 H 0.003702 0.000193 -0.010952 -0.001723 0.001155 -0.000399 2 C 0.010239 0.002352 -0.014661 -0.004767 0.001694 -0.000222 3 H -0.001780 -0.000841 0.003208 -0.000132 -0.000490 -0.000009 4 H -0.001222 -0.000476 0.007315 0.000215 -0.000532 0.000039 5 C 0.009240 0.005395 -0.015156 0.007255 -0.003279 -0.000741 6 H -0.007368 0.000417 0.009015 0.000886 -0.002041 0.000066 7 C -0.046498 0.035458 -0.040754 0.012959 0.019895 -0.004272 8 H 0.035458 0.031753 -0.031408 0.000207 0.003072 -0.000470 9 C -0.040754 -0.031408 1.283484 -0.059597 -0.077769 -0.005251 10 H 0.012959 0.000207 -0.059597 -0.079397 0.006558 0.000973 11 C 0.019895 0.003072 -0.077769 0.006558 -0.034617 0.016672 12 H -0.004272 -0.000470 -0.005251 0.000973 0.016672 0.044297 13 H 0.004573 0.001857 -0.014991 0.000181 0.003050 -0.000397 14 H 0.003858 0.000033 -0.004761 0.000446 0.008193 -0.006588 15 O 0.002713 -0.000555 -0.002516 -0.000865 0.000393 0.000001 16 O -0.001961 -0.002050 0.002560 0.000221 -0.000153 0.000038 17 H 0.000616 0.000565 -0.001260 -0.000013 0.000167 -0.000020 18 O -0.027443 -0.022933 0.008766 0.000075 0.002645 0.001034 19 O 0.004919 0.004267 -0.002275 -0.000247 0.000511 -0.000474 20 H 0.000603 0.000213 0.000826 -0.000090 -0.000354 -0.000232 13 14 15 16 17 18 1 H 0.000051 0.000552 0.000190 -0.000383 0.000111 -0.000921 2 C -0.000376 0.000587 -0.000069 -0.000092 0.000120 -0.001535 3 H -0.000047 -0.000002 0.000410 -0.000091 0.000058 -0.000073 4 H -0.000044 -0.000051 -0.000362 0.000615 -0.000110 0.000253 5 C 0.000655 -0.000314 0.001898 -0.001673 0.000410 0.003577 6 H 0.000004 -0.000205 0.000942 0.000451 -0.000097 0.000936 7 C 0.004573 0.003858 0.002713 -0.001961 0.000616 -0.027443 8 H 0.001857 0.000033 -0.000555 -0.002050 0.000565 -0.022933 9 C -0.014991 -0.004761 -0.002516 0.002560 -0.001260 0.008766 10 H 0.000181 0.000446 -0.000865 0.000221 -0.000013 0.000075 11 C 0.003050 0.008193 0.000393 -0.000153 0.000167 0.002645 12 H -0.000397 -0.006588 0.000001 0.000038 -0.000020 0.001034 13 H -0.002762 0.004987 -0.000041 -0.000010 0.000006 0.001013 14 H 0.004987 0.009124 0.000048 -0.000030 0.000014 -0.000505 15 O -0.000041 0.000048 -0.001298 -0.000316 0.000058 -0.000344 16 O -0.000010 -0.000030 -0.000316 0.001884 -0.000089 0.001492 17 H 0.000006 0.000014 0.000058 -0.000089 -0.000254 -0.000514 18 O 0.001013 -0.000505 -0.000344 0.001492 -0.000514 0.082194 19 O -0.000049 0.000122 -0.000111 -0.000517 0.000001 -0.009235 20 H 0.000049 0.000052 0.000069 -0.000122 0.000099 -0.003567 19 20 1 H 0.000272 0.000069 2 C 0.000254 0.000232 3 H 0.000092 0.000008 4 H -0.000110 -0.000017 5 C -0.000033 0.000219 6 H -0.000126 -0.000129 7 C 0.004919 0.000603 8 H 0.004267 0.000213 9 C -0.002275 0.000826 10 H -0.000247 -0.000090 11 C 0.000511 -0.000354 12 H -0.000474 -0.000232 13 H -0.000049 0.000049 14 H 0.000122 0.000052 15 O -0.000111 0.000069 16 O -0.000517 -0.000122 17 H 0.000001 0.000099 18 O -0.009235 -0.003567 19 O 0.024903 0.003545 20 H 0.003545 -0.001816 Mulliken charges and spin densities: 1 2 1 H 0.341491 -0.003371 2 C -1.084415 0.014838 3 H 0.253387 -0.001747 4 H 0.233126 0.003188 5 C 0.404883 0.008458 6 H 0.329645 -0.005112 7 C 0.946654 -0.022523 8 H 0.343858 0.027048 9 C -0.726714 1.033824 10 H 0.395804 -0.116855 11 C -0.967718 -0.055231 12 H 0.286959 0.044048 13 H 0.251213 -0.002292 14 H 0.256325 0.015559 15 O -0.493860 0.000245 16 O -0.425407 -0.000227 17 H 0.265015 -0.000131 18 O -0.499062 0.034915 19 O -0.247892 0.025708 20 H 0.136710 -0.000342 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.256411 0.012908 5 C 0.734527 0.003346 7 C 1.290512 0.004524 9 C -0.330911 0.916969 11 C -0.173222 0.002085 15 O -0.493860 0.000245 16 O -0.160392 -0.000358 18 O -0.499062 0.034915 19 O -0.111182 0.025366 Electronic spatial extent (au): = 1352.7425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6527 Y= -0.1370 Z= 1.4577 Tot= 3.9352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1215 YY= -48.8188 ZZ= -54.5871 XY= -0.6069 XZ= -0.6628 YZ= 6.0379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9457 YY= 5.3570 ZZ= -0.4113 XY= -0.6069 XZ= -0.6628 YZ= 6.0379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6844 YYY= 32.3359 ZZZ= 0.1550 XYY= 2.9422 XXY= 4.3712 XXZ= -0.3882 XZZ= 3.2045 YZZ= 5.2648 YYZ= 8.6239 XYZ= -0.1877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1008.6296 YYYY= -520.5405 ZZZZ= -150.0116 XXXY= 10.1866 XXXZ= 0.5043 YYYX= -14.7548 YYYZ= 32.6557 ZZZX= 2.3793 ZZZY= 7.5056 XXYY= -243.3160 XXZZ= -196.0386 YYZZ= -117.5355 XXYZ= 6.8232 YYXZ= 2.8421 ZZXY= 1.6860 N-N= 5.092125983592D+02 E-N=-2.185848906034D+03 KE= 4.949957802958D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00132 5.89515 2.10354 1.96641 2 C(13) 0.00584 6.56778 2.34355 2.19078 3 H(1) 0.00000 0.00787 0.00281 0.00263 4 H(1) 0.00080 3.56499 1.27208 1.18915 5 C(13) 0.00024 0.27115 0.09675 0.09045 6 H(1) -0.00013 -0.59912 -0.21378 -0.19984 7 C(13) -0.01658 -18.64292 -6.65226 -6.21861 8 H(1) 0.00879 39.27730 14.01512 13.10150 9 C(13) 0.03567 40.09872 14.30822 13.37549 10 H(1) -0.01306 -58.39376 -20.83634 -19.47806 11 C(13) -0.02624 -29.49555 -10.52474 -9.83866 12 H(1) 0.02960 132.31345 47.21273 44.13502 13 H(1) 0.00820 36.67060 13.08498 12.23199 14 H(1) 0.00636 28.40997 10.13738 9.47654 15 O(17) -0.00071 0.42757 0.15257 0.14262 16 O(17) 0.00046 -0.27789 -0.09916 -0.09270 17 H(1) 0.00000 -0.00994 -0.00355 -0.00331 18 O(17) 0.12792 -77.54177 -27.66883 -25.86515 19 O(17) -0.00321 1.94824 0.69518 0.64986 20 H(1) -0.00038 -1.69616 -0.60523 -0.56578 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005326 0.003896 -0.009223 2 Atom 0.015652 -0.006565 -0.009087 3 Atom 0.003986 -0.002686 -0.001300 4 Atom 0.002971 -0.000741 -0.002230 5 Atom 0.012454 -0.008540 -0.003914 6 Atom 0.006837 -0.005556 -0.001281 7 Atom 0.009927 -0.000708 -0.009219 8 Atom 0.003077 -0.002208 -0.000869 9 Atom -0.498170 0.332404 0.165766 10 Atom -0.070234 0.027864 0.042370 11 Atom 0.002041 0.002717 -0.004758 12 Atom 0.006775 0.000806 -0.007581 13 Atom -0.001664 -0.004229 0.005893 14 Atom 0.014943 -0.009066 -0.005877 15 Atom 0.003832 -0.001601 -0.002231 16 Atom 0.005174 -0.002111 -0.003062 17 Atom 0.002606 -0.000727 -0.001879 18 Atom -0.115903 0.019493 0.096410 19 Atom 0.019483 0.046548 -0.066031 20 Atom -0.000833 0.004571 -0.003737 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008984 0.000749 -0.000939 2 Atom -0.002568 0.004662 -0.000251 3 Atom -0.002806 0.003783 -0.001031 4 Atom -0.002987 -0.000521 0.000556 5 Atom 0.000030 -0.003687 -0.000619 6 Atom -0.002094 -0.007328 0.000385 7 Atom 0.005867 0.006563 0.005350 8 Atom 0.008996 0.011804 0.005148 9 Atom -0.217689 0.196644 -0.793069 10 Atom -0.004038 0.015711 0.035479 11 Atom -0.012003 -0.005916 -0.008613 12 Atom -0.012228 -0.002507 -0.000568 13 Atom -0.004021 -0.010406 0.007723 14 Atom 0.003469 -0.006009 -0.000910 15 Atom -0.000447 -0.000607 -0.000332 16 Atom 0.002558 0.001565 0.000426 17 Atom 0.001627 0.001359 0.000261 18 Atom -0.012538 -0.007461 -0.118939 19 Atom 0.083065 0.011312 0.015745 20 Atom 0.001095 -0.001537 0.004121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -4.957 -1.769 -1.654 -0.0128 0.0623 0.9980 1 H(1) Bbb -0.0044 -2.344 -0.837 -0.782 0.6798 0.7325 -0.0370 Bcc 0.0137 7.302 2.605 2.436 0.7333 -0.6779 0.0518 Baa -0.0100 -1.335 -0.476 -0.445 -0.1853 -0.0680 0.9803 2 C(13) Bbb -0.0068 -0.917 -0.327 -0.306 0.0952 0.9917 0.0868 Bcc 0.0168 2.252 0.804 0.751 0.9781 -0.1094 0.1773 Baa -0.0038 -2.049 -0.731 -0.684 0.4663 0.8045 -0.3680 3 H(1) Bbb -0.0030 -1.621 -0.578 -0.541 -0.2380 0.5147 0.8237 Bcc 0.0069 3.670 1.310 1.224 0.8520 -0.2965 0.4314 Baa -0.0026 -1.382 -0.493 -0.461 0.3218 0.7088 -0.6277 4 H(1) Bbb -0.0021 -1.130 -0.403 -0.377 0.3790 0.5111 0.7714 Bcc 0.0047 2.512 0.896 0.838 0.8676 -0.4862 -0.1041 Baa -0.0086 -1.158 -0.413 -0.386 0.0247 0.9885 0.1490 5 C(13) Bbb -0.0046 -0.619 -0.221 -0.207 0.2090 -0.1509 0.9662 Bcc 0.0132 1.778 0.634 0.593 0.9776 0.0073 -0.2103 Baa -0.0064 -3.430 -1.224 -1.144 0.4077 0.7474 0.5245 6 H(1) Bbb -0.0050 -2.648 -0.945 -0.883 0.3120 -0.6539 0.6892 Bcc 0.0114 6.078 2.169 2.027 0.8581 -0.1174 -0.4998 Baa -0.0124 -1.669 -0.596 -0.557 -0.1852 -0.3297 0.9258 7 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 -0.4929 0.8461 0.2027 Bcc 0.0153 2.051 0.732 0.684 0.8501 0.4188 0.3192 Baa -0.0116 -6.166 -2.200 -2.057 0.7083 -0.3414 -0.6179 8 H(1) Bbb -0.0066 -3.542 -1.264 -1.181 -0.0879 0.8258 -0.5570 Bcc 0.0182 9.707 3.464 3.238 0.7004 0.4489 0.5549 Baa -0.5521 -74.081 -26.434 -24.711 0.9761 0.0510 -0.2110 9 C(13) Bbb -0.5483 -73.576 -26.254 -24.542 0.1206 0.6806 0.7227 Bcc 1.1004 147.657 52.688 49.253 -0.1805 0.7309 -0.6582 Baa -0.0732 -39.077 -13.944 -13.035 0.9819 0.0964 -0.1630 10 H(1) Bbb 0.0012 0.666 0.238 0.222 -0.1766 0.7776 -0.6034 Bcc 0.0720 38.411 13.706 12.812 0.0686 0.6213 0.7806 Baa -0.0178 -2.385 -0.851 -0.796 0.5331 0.5736 0.6219 11 C(13) Bbb 0.0031 0.417 0.149 0.139 -0.5428 -0.3319 0.7715 Bcc 0.0147 1.968 0.702 0.656 -0.6490 0.7488 -0.1344 Baa -0.0103 -5.501 -1.963 -1.835 0.5206 0.6035 0.6040 12 H(1) Bbb -0.0062 -3.296 -1.176 -1.099 -0.3288 -0.5111 0.7941 Bcc 0.0165 8.797 3.139 2.934 0.7880 -0.6120 -0.0676 Baa -0.0096 -5.112 -1.824 -1.705 0.6036 -0.4729 0.6419 13 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6073 0.7943 0.0141 Bcc 0.0167 8.935 3.188 2.980 -0.5166 0.3813 0.7666 Baa -0.0096 -5.100 -1.820 -1.701 -0.1337 0.9907 0.0267 14 H(1) Bbb -0.0075 -3.994 -1.425 -1.332 0.2575 0.0087 0.9662 Bcc 0.0170 9.095 3.245 3.034 0.9570 0.1361 -0.2562 Baa -0.0025 0.178 0.064 0.059 0.1164 0.4105 0.9044 15 O(17) Bbb -0.0015 0.106 0.038 0.035 0.0291 0.9088 -0.4162 Bcc 0.0039 -0.284 -0.101 -0.095 0.9928 -0.0748 -0.0939 Baa -0.0034 0.243 0.087 0.081 -0.2056 0.0890 0.9746 16 O(17) Bbb -0.0029 0.211 0.075 0.070 -0.2730 0.9511 -0.1444 Bcc 0.0063 -0.453 -0.162 -0.151 0.9398 0.2957 0.1712 Baa -0.0023 -1.222 -0.436 -0.408 -0.3164 0.1734 0.9327 17 H(1) Bbb -0.0013 -0.701 -0.250 -0.234 -0.2883 0.9191 -0.2686 Bcc 0.0036 1.923 0.686 0.642 0.9037 0.3539 0.2408 Baa -0.1199 8.676 3.096 2.894 0.9642 0.2168 0.1525 18 O(17) Bbb -0.0631 4.563 1.628 1.522 -0.2650 0.7788 0.5685 Bcc 0.1830 -13.239 -4.724 -4.416 0.0045 -0.5886 0.8084 Baa -0.0682 4.934 1.761 1.646 0.0031 -0.1382 0.9904 19 O(17) Bbb -0.0510 3.690 1.317 1.231 0.7654 -0.6370 -0.0913 Bcc 0.1192 -8.625 -3.077 -2.877 0.6435 0.7583 0.1038 Baa -0.0061 -3.244 -1.158 -1.082 0.3314 -0.3699 0.8679 20 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9414 0.0689 -0.3302 Bcc 0.0063 3.359 1.198 1.120 0.0624 0.9265 0.3711 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.0875711 573,-2.7569031601,0.1031307485\C,0.8170201601,-2.15619366,0.1951087137 \H,1.0179140332,-1.9914473364,1.252706051\H,1.6497652627,-2.7116213504 ,-0.2322852551\C,0.6620998541,-0.8288862682,-0.5288258802\H,0.47903392 12,-0.9950032959,-1.5940974728\C,-0.5104071416,-0.0131518178,0.0276907 462\H,-0.3798292103,0.1390315029,1.1045031404\C,-1.8187169424,-0.65834 62472,-0.2428659345\H,-1.8954630535,-1.3353349237,-1.0842537135\C,-3.0 525180218,-0.211786866,0.4451056548\H,-3.4697734669,0.6840403831,-0.03 11954545\H,-2.8555419615,0.0486060416,1.487431503\H,-3.8267251026,-0.9 779926452,0.4191223463\O,1.8737352743,-0.0974294311,-0.565062757\O,2.2 534086255,0.2544889074,0.761778771\H,1.8821044188,1.1466749316,0.80997 19641\O,-0.5927950268,1.2936217863,-0.5806374403\O,0.3093214088,2.1888 985354,0.0741327834\H,-0.3027368739,2.7487359136,0.5616704855\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8360191\S2=0.754979\S2-1=0.\S2A=0. 750019\RMSD=2.733e-09\RMSF=4.202e-06\Dipole=-1.4342771,-0.0238557,0.58 25026\Quadrupole=-3.6993703,3.9140196,-0.2146493,-0.2286862,-0.3619037 ,4.5417376\PG=C01 [X(C5H11O4)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 3 days 18 hours 28 minutes 49.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 09:49:22 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-p673.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.0875711573,-2.7569031601,0.1031307485 C,0,0.8170201601,-2.15619366,0.1951087137 H,0,1.0179140332,-1.9914473364,1.252706051 H,0,1.6497652627,-2.7116213504,-0.2322852551 C,0,0.6620998541,-0.8288862682,-0.5288258802 H,0,0.4790339212,-0.9950032959,-1.5940974728 C,0,-0.5104071416,-0.0131518178,0.0276907462 H,0,-0.3798292103,0.1390315029,1.1045031404 C,0,-1.8187169424,-0.6583462472,-0.2428659345 H,0,-1.8954630535,-1.3353349237,-1.0842537135 C,0,-3.0525180218,-0.211786866,0.4451056548 H,0,-3.4697734669,0.6840403831,-0.0311954545 H,0,-2.8555419615,0.0486060416,1.487431503 H,0,-3.8267251026,-0.9779926452,0.4191223463 O,0,1.8737352743,-0.0974294311,-0.565062757 O,0,2.2534086255,0.2544889074,0.761778771 H,0,1.8821044188,1.1466749316,0.8099719641 O,0,-0.5927950268,1.2936217863,-0.5806374403 O,0,0.3093214088,2.1888985354,0.0741327834 H,0,-0.3027368739,2.7487359136,0.5616704855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5198 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5329 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4158 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4438 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0827 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4815 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.097 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4243 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9676 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5707 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7025 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8909 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5058 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4425 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6711 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.3898 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.7017 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 112.0963 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.8445 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 101.3506 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.8894 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.8558 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.1401 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.8589 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.1713 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.1738 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.4532 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.4352 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.2391 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.3617 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.1781 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3955 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.6361 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.7526 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.0754 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.575 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.3874 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 99.9008 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.743 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.2467 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.6566 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.3291 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -172.8363 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.9415 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -61.0728 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 66.7618 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.4052 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.3909 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -52.7745 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.3144 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -66.5559 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 175.2039 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 177.7845 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 54.9142 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -63.326 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -71.0941 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 166.0356 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 47.7954 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.2288 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 178.0597 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) 62.9715 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -24.6793 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 166.6278 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -147.3712 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 43.936 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 97.2934 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -71.3995 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -82.8382 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 37.6276 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 155.0078 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 80.769 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -38.1646 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -159.7296 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -87.8211 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 153.2453 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 31.6803 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -95.5349 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -107.8887 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 -0.087571 -2.756903 0.103131 2 6 0 0.817020 -2.156194 0.195109 3 1 0 1.017914 -1.991447 1.252706 4 1 0 1.649765 -2.711621 -0.232285 5 6 0 0.662100 -0.828886 -0.528826 6 1 0 0.479034 -0.995003 -1.594097 7 6 0 -0.510407 -0.013152 0.027691 8 1 0 -0.379829 0.139032 1.104503 9 6 0 -1.818717 -0.658346 -0.242866 10 1 0 -1.895463 -1.335335 -1.084254 11 6 0 -3.052518 -0.211787 0.445106 12 1 0 -3.469773 0.684040 -0.031195 13 1 0 -2.855542 0.048606 1.487432 14 1 0 -3.826725 -0.977993 0.419122 15 8 0 1.873735 -0.097429 -0.565063 16 8 0 2.253409 0.254489 0.761779 17 1 0 1.882104 1.146675 0.809972 18 8 0 -0.592795 1.293622 -0.580637 19 8 0 0.309321 2.188899 0.074133 20 1 0 -0.302737 2.748736 0.561670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089769 0.000000 3 H 1.769052 1.089042 0.000000 4 H 1.769998 1.088407 1.767225 0.000000 5 C 2.163013 1.519811 2.156851 2.146651 0.000000 6 H 2.511158 2.159596 3.063916 2.484335 1.093577 7 C 2.777166 2.526405 2.783897 3.466363 1.532940 8 H 3.078084 2.743630 2.552370 3.745995 2.165697 9 C 2.742357 3.063083 3.472804 4.030685 2.503060 10 H 2.588283 3.109364 3.792048 3.897263 2.665730 11 C 3.922432 4.337804 4.515288 5.368380 3.889440 12 H 4.826741 5.147304 5.380147 6.146595 4.428201 13 H 4.177180 4.474254 4.384128 5.556444 4.148384 14 H 4.152788 4.796114 5.019211 5.781154 4.590249 15 O 3.371351 2.435779 2.761162 2.644788 1.415769 16 O 3.870722 2.862816 2.609921 3.185963 2.317677 17 H 4.429127 3.524401 3.284912 4.003340 2.680230 18 O 4.138785 3.806650 4.092336 4.603520 2.466270 19 O 4.961786 4.376325 4.400731 5.089772 3.097586 20 H 5.528889 5.044458 4.969003 5.853045 3.862573 6 7 8 9 10 6 H 0.000000 7 C 2.138510 0.000000 8 H 3.050594 1.095324 0.000000 9 C 2.686787 1.483628 2.126408 0.000000 10 H 2.452346 2.214265 3.043281 1.082653 0.000000 11 C 4.152546 2.583799 2.775094 1.481548 2.222628 12 H 4.566720 3.040953 3.336855 2.138409 2.768621 13 H 4.658791 2.763026 2.506784 2.137456 3.074184 14 H 4.753199 3.475932 3.687625 2.138340 2.473380 15 O 1.951856 2.458169 2.814590 3.748685 4.001103 16 O 3.203091 2.872141 2.657956 4.292410 4.811290 17 H 3.512114 2.771511 2.493680 4.250017 4.900865 18 O 2.722815 1.443783 2.053809 2.329625 2.976909 19 O 3.598475 2.350136 2.395526 3.568731 4.315455 20 H 4.390226 2.820689 2.666677 3.814929 4.682465 11 12 13 14 15 11 C 0.000000 12 H 1.097028 0.000000 13 H 1.092267 1.757067 0.000000 14 H 1.089561 1.758566 1.771549 0.000000 15 O 5.030059 5.426674 5.157531 5.851432 0.000000 16 O 5.335780 5.793802 5.164333 6.213248 1.424257 17 H 5.131184 5.437296 4.910193 6.103909 1.854343 18 O 3.060824 2.991735 3.308625 4.076525 2.831791 19 O 4.147635 4.069060 4.073650 5.220642 2.843107 20 H 4.042224 3.826824 3.829432 5.131015 3.755957 16 17 18 19 20 16 O 0.000000 17 H 0.967567 0.000000 18 O 3.314024 2.842625 0.000000 19 O 2.827414 2.025175 1.429706 0.000000 20 H 3.577037 2.720622 1.872527 0.962147 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 -0.013945 -2.755645 0.133103 2 6 0 0.874898 -2.131876 0.225129 3 1 0 1.064633 -1.952276 1.282369 4 1 0 1.723931 -2.670497 -0.191595 5 6 0 0.692040 -0.815672 -0.512433 6 1 0 0.520212 -0.996273 -1.577220 7 6 0 -0.503933 -0.024039 0.028741 8 1 0 -0.384308 0.141441 1.104865 9 6 0 -1.794077 -0.703955 -0.244013 10 1 0 -1.848485 -1.390511 -1.079367 11 6 0 -3.043076 -0.281650 0.431743 12 1 0 -3.479166 0.599053 -0.055759 13 1 0 -2.859519 -0.006678 1.472774 14 1 0 -3.797926 -1.067008 0.408124 15 8 0 1.885447 -0.054801 -0.547896 16 8 0 2.247491 0.318863 0.777927 17 1 0 1.853944 1.201992 0.815213 18 8 0 -0.614543 1.274521 -0.592561 19 8 0 0.260810 2.197980 0.059389 20 1 0 -0.368117 2.747040 0.537625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0794614 1.2781608 0.8944074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2242875790 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2125983592 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-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-p673.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) = -497.836019097 A.U. after 1 cycles NFock= 1 Conv=0.44D-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 0.10604985D+03 **** Warning!!: The largest beta MO coefficient is 0.10451313D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.24D+01 1.34D+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= 8.73D+00 2.39D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.60D-01 8.16D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-02 1.22D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-04 1.06D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-06 9.31D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-08 8.82D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-10 6.11D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.91D-13 5.66D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-14 9.16D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-15 3.41D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.91D-15 5.17D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.18D-15 5.60D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 84.18 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 -- -19.32598 -19.32391 -19.30248 -19.29265 -10.35145 Alpha occ. eigenvalues -- -10.34290 -10.31662 -10.29402 -10.27596 -1.24767 Alpha occ. eigenvalues -- -1.22370 -1.03911 -1.00256 -0.90250 -0.85398 Alpha occ. eigenvalues -- -0.78916 -0.71590 -0.68526 -0.64467 -0.61218 Alpha occ. eigenvalues -- -0.59640 -0.57399 -0.55671 -0.54632 -0.51728 Alpha occ. eigenvalues -- -0.50832 -0.49495 -0.48733 -0.47933 -0.47170 Alpha occ. eigenvalues -- -0.45113 -0.43315 -0.40156 -0.38168 -0.36858 Alpha occ. eigenvalues -- -0.34726 -0.30015 Alpha virt. eigenvalues -- 0.02380 0.03063 0.03878 0.03963 0.05097 Alpha virt. eigenvalues -- 0.05388 0.05800 0.05935 0.07135 0.07648 Alpha virt. eigenvalues -- 0.08036 0.09060 0.10203 0.10294 0.10818 Alpha virt. eigenvalues -- 0.11094 0.11653 0.12128 0.12394 0.13281 Alpha virt. eigenvalues -- 0.13418 0.13768 0.14227 0.14654 0.15202 Alpha virt. eigenvalues -- 0.15798 0.16144 0.16153 0.17139 0.17832 Alpha virt. eigenvalues -- 0.18283 0.18685 0.19274 0.19781 0.20403 Alpha virt. eigenvalues -- 0.20839 0.21813 0.22325 0.22654 0.23028 Alpha virt. eigenvalues -- 0.23682 0.23892 0.24735 0.24946 0.25231 Alpha virt. eigenvalues -- 0.25955 0.26999 0.27413 0.27809 0.28449 Alpha virt. eigenvalues -- 0.28704 0.29230 0.29895 0.30063 0.30713 Alpha virt. eigenvalues -- 0.31170 0.31537 0.32129 0.32418 0.33040 Alpha virt. eigenvalues -- 0.33716 0.33961 0.34770 0.35132 0.35506 Alpha virt. eigenvalues -- 0.35614 0.36276 0.37015 0.37219 0.37334 Alpha virt. eigenvalues -- 0.38296 0.39133 0.39669 0.39962 0.40460 Alpha virt. eigenvalues -- 0.40702 0.41354 0.41679 0.42284 0.42580 Alpha virt. eigenvalues -- 0.43085 0.43487 0.43648 0.44900 0.45252 Alpha virt. eigenvalues -- 0.45373 0.45658 0.46085 0.46540 0.46834 Alpha virt. eigenvalues -- 0.47148 0.47563 0.48147 0.48588 0.49388 Alpha virt. eigenvalues -- 0.50285 0.50571 0.51393 0.51970 0.52315 Alpha virt. eigenvalues -- 0.53229 0.53934 0.54228 0.54979 0.55167 Alpha virt. eigenvalues -- 0.55898 0.56065 0.56922 0.57097 0.57523 Alpha virt. eigenvalues -- 0.58840 0.58955 0.59705 0.59835 0.60881 Alpha virt. eigenvalues -- 0.61474 0.61983 0.63034 0.64025 0.65343 Alpha virt. eigenvalues -- 0.66062 0.67119 0.67838 0.68145 0.68735 Alpha virt. eigenvalues -- 0.69659 0.70375 0.71121 0.72584 0.72627 Alpha virt. eigenvalues -- 0.73286 0.74227 0.74448 0.75160 0.76811 Alpha virt. eigenvalues -- 0.77237 0.77735 0.78111 0.79241 0.80121 Alpha virt. eigenvalues -- 0.80869 0.81632 0.81997 0.82176 0.83027 Alpha virt. eigenvalues -- 0.83459 0.84198 0.84852 0.85287 0.86078 Alpha virt. eigenvalues -- 0.87055 0.87535 0.88162 0.88399 0.89243 Alpha virt. eigenvalues -- 0.89816 0.89979 0.90653 0.91675 0.92321 Alpha virt. eigenvalues -- 0.92698 0.93734 0.93951 0.94391 0.95700 Alpha virt. eigenvalues -- 0.96640 0.97148 0.97455 0.98035 0.98281 Alpha virt. eigenvalues -- 0.98913 0.99320 1.00549 1.01346 1.01620 Alpha virt. eigenvalues -- 1.02118 1.02787 1.03926 1.04510 1.04928 Alpha virt. eigenvalues -- 1.05381 1.05678 1.06161 1.07685 1.08070 Alpha virt. eigenvalues -- 1.08920 1.09677 1.09876 1.10054 1.11014 Alpha virt. eigenvalues -- 1.11201 1.12446 1.12917 1.13779 1.14586 Alpha virt. eigenvalues -- 1.14932 1.15600 1.16416 1.16729 1.17469 Alpha virt. eigenvalues -- 1.18298 1.19667 1.19862 1.20516 1.21132 Alpha virt. eigenvalues -- 1.21871 1.22646 1.23250 1.24350 1.24777 Alpha virt. eigenvalues -- 1.25807 1.26612 1.26844 1.28345 1.28688 Alpha virt. eigenvalues -- 1.29663 1.29938 1.30531 1.32170 1.32994 Alpha virt. eigenvalues -- 1.33841 1.34925 1.35138 1.35302 1.36887 Alpha virt. eigenvalues -- 1.36995 1.37838 1.38885 1.39170 1.40272 Alpha virt. eigenvalues -- 1.41384 1.42564 1.43062 1.44236 1.45010 Alpha virt. eigenvalues -- 1.46638 1.47265 1.47501 1.48834 1.49763 Alpha virt. eigenvalues -- 1.50575 1.51110 1.52631 1.53164 1.53822 Alpha virt. eigenvalues -- 1.54111 1.55029 1.55528 1.56614 1.56712 Alpha virt. eigenvalues -- 1.57296 1.57832 1.58938 1.59261 1.60333 Alpha virt. eigenvalues -- 1.61115 1.61950 1.62950 1.63172 1.64612 Alpha virt. eigenvalues -- 1.65390 1.65474 1.67441 1.67519 1.68420 Alpha virt. eigenvalues -- 1.68884 1.70007 1.70478 1.71204 1.71474 Alpha virt. eigenvalues -- 1.72887 1.74057 1.74975 1.75974 1.76272 Alpha virt. eigenvalues -- 1.76797 1.77423 1.77817 1.78487 1.79388 Alpha virt. eigenvalues -- 1.80471 1.81956 1.82527 1.83018 1.83711 Alpha virt. eigenvalues -- 1.84849 1.85795 1.86334 1.87576 1.88610 Alpha virt. eigenvalues -- 1.90844 1.91614 1.91768 1.92419 1.93926 Alpha virt. eigenvalues -- 1.94710 1.95957 1.97085 1.97544 1.99194 Alpha virt. eigenvalues -- 2.00509 2.01180 2.02211 2.04209 2.04595 Alpha virt. eigenvalues -- 2.06728 2.07839 2.08191 2.09321 2.10675 Alpha virt. eigenvalues -- 2.10975 2.11829 2.12528 2.13117 2.14054 Alpha virt. eigenvalues -- 2.15686 2.16373 2.17270 2.19513 2.19952 Alpha virt. eigenvalues -- 2.20664 2.22047 2.23324 2.23644 2.24442 Alpha virt. eigenvalues -- 2.26066 2.26812 2.28949 2.29149 2.30984 Alpha virt. eigenvalues -- 2.32107 2.32809 2.33583 2.35555 2.36844 Alpha virt. eigenvalues -- 2.38000 2.39754 2.41112 2.41662 2.44091 Alpha virt. eigenvalues -- 2.46037 2.47034 2.49352 2.49513 2.53071 Alpha virt. eigenvalues -- 2.53578 2.54185 2.55956 2.57367 2.59223 Alpha virt. eigenvalues -- 2.62429 2.63424 2.64311 2.66133 2.67903 Alpha virt. eigenvalues -- 2.69991 2.70626 2.73128 2.73608 2.74668 Alpha virt. eigenvalues -- 2.77587 2.80252 2.83086 2.83859 2.84696 Alpha virt. eigenvalues -- 2.87613 2.88842 2.90457 2.91649 2.92568 Alpha virt. eigenvalues -- 2.93553 2.96031 2.98772 3.00991 3.01413 Alpha virt. eigenvalues -- 3.03584 3.04898 3.06631 3.08574 3.09553 Alpha virt. eigenvalues -- 3.13939 3.14620 3.16203 3.17040 3.18431 Alpha virt. eigenvalues -- 3.20463 3.20725 3.21741 3.23730 3.25194 Alpha virt. eigenvalues -- 3.27079 3.28687 3.31133 3.32311 3.32839 Alpha virt. eigenvalues -- 3.35273 3.36234 3.37032 3.39026 3.39708 Alpha virt. eigenvalues -- 3.41818 3.43007 3.44217 3.44634 3.46313 Alpha virt. eigenvalues -- 3.46787 3.47895 3.49906 3.50368 3.51916 Alpha virt. eigenvalues -- 3.53851 3.55620 3.56059 3.57403 3.60160 Alpha virt. eigenvalues -- 3.61074 3.61867 3.63542 3.65180 3.66536 Alpha virt. eigenvalues -- 3.67651 3.67897 3.69870 3.72314 3.72916 Alpha virt. eigenvalues -- 3.74449 3.75573 3.76633 3.77158 3.77609 Alpha virt. eigenvalues -- 3.78672 3.81100 3.82312 3.83683 3.84423 Alpha virt. eigenvalues -- 3.85658 3.87152 3.90148 3.91854 3.92536 Alpha virt. eigenvalues -- 3.94234 3.94753 3.96603 3.97881 4.00577 Alpha virt. eigenvalues -- 4.01935 4.03316 4.03622 4.05373 4.06455 Alpha virt. eigenvalues -- 4.07362 4.09589 4.09805 4.10984 4.12146 Alpha virt. eigenvalues -- 4.13332 4.14890 4.17144 4.17843 4.18780 Alpha virt. eigenvalues -- 4.19724 4.20446 4.22344 4.24123 4.24878 Alpha virt. eigenvalues -- 4.25821 4.27033 4.29880 4.31249 4.32642 Alpha virt. eigenvalues -- 4.33820 4.35012 4.38201 4.39326 4.41697 Alpha virt. eigenvalues -- 4.43399 4.44704 4.45679 4.46958 4.47130 Alpha virt. eigenvalues -- 4.48285 4.50086 4.50351 4.52803 4.54260 Alpha virt. eigenvalues -- 4.54646 4.57438 4.58138 4.59580 4.60842 Alpha virt. eigenvalues -- 4.62149 4.63571 4.65677 4.66801 4.68989 Alpha virt. eigenvalues -- 4.70504 4.70743 4.73274 4.74776 4.75835 Alpha virt. eigenvalues -- 4.77403 4.78715 4.80640 4.81521 4.83012 Alpha virt. eigenvalues -- 4.85952 4.87894 4.91311 4.92285 4.93028 Alpha virt. eigenvalues -- 4.94123 4.95932 4.97938 5.00125 5.01220 Alpha virt. eigenvalues -- 5.01900 5.02669 5.04286 5.08139 5.08606 Alpha virt. eigenvalues -- 5.10334 5.12308 5.14582 5.15396 5.15841 Alpha virt. eigenvalues -- 5.17966 5.19702 5.20504 5.22335 5.23871 Alpha virt. eigenvalues -- 5.25286 5.27088 5.27304 5.29119 5.30400 Alpha virt. eigenvalues -- 5.33610 5.35451 5.37595 5.38932 5.41128 Alpha virt. eigenvalues -- 5.45002 5.45425 5.49827 5.51467 5.53410 Alpha virt. eigenvalues -- 5.57723 5.60871 5.63118 5.65819 5.66640 Alpha virt. eigenvalues -- 5.71695 5.76604 5.78287 5.83869 5.87516 Alpha virt. eigenvalues -- 5.87724 5.91526 5.95248 5.96797 5.99147 Alpha virt. eigenvalues -- 5.99770 6.02631 6.05161 6.11706 6.15150 Alpha virt. eigenvalues -- 6.18814 6.26921 6.30409 6.33630 6.35454 Alpha virt. eigenvalues -- 6.41125 6.42739 6.44508 6.47134 6.50225 Alpha virt. eigenvalues -- 6.53537 6.54600 6.56056 6.57875 6.60463 Alpha virt. eigenvalues -- 6.62650 6.65391 6.66568 6.68183 6.73663 Alpha virt. eigenvalues -- 6.75957 6.77765 6.79977 6.83545 6.86861 Alpha virt. eigenvalues -- 6.90976 6.94900 6.97677 6.98198 6.99939 Alpha virt. eigenvalues -- 7.02530 7.03090 7.04513 7.06795 7.09644 Alpha virt. eigenvalues -- 7.11345 7.12445 7.15170 7.17905 7.23036 Alpha virt. eigenvalues -- 7.25606 7.31028 7.34654 7.45714 7.47214 Alpha virt. eigenvalues -- 7.50185 7.65185 7.68788 7.73583 7.75862 Alpha virt. eigenvalues -- 7.80590 7.85277 8.21906 8.26828 8.37655 Alpha virt. eigenvalues -- 8.41559 14.88228 15.30954 15.45981 15.83259 Alpha virt. eigenvalues -- 16.45367 17.11442 17.65547 18.55947 19.56982 Beta occ. eigenvalues -- -19.32546 -19.32246 -19.30249 -19.29263 -10.35222 Beta occ. eigenvalues -- -10.34286 -10.30564 -10.29470 -10.27582 -1.24526 Beta occ. eigenvalues -- -1.22343 -1.03551 -1.00183 -0.88674 -0.84970 Beta occ. eigenvalues -- -0.78633 -0.70881 -0.67226 -0.64006 -0.61099 Beta occ. eigenvalues -- -0.59317 -0.56978 -0.55504 -0.54254 -0.50831 Beta occ. eigenvalues -- -0.50018 -0.49364 -0.48124 -0.47766 -0.47038 Beta occ. eigenvalues -- -0.44621 -0.43179 -0.39977 -0.37969 -0.36753 Beta occ. eigenvalues -- -0.34611 Beta virt. eigenvalues -- -0.01221 0.02563 0.03206 0.04020 0.04202 Beta virt. eigenvalues -- 0.05279 0.05645 0.05950 0.06107 0.07235 Beta virt. eigenvalues -- 0.07793 0.08176 0.09302 0.10281 0.10689 Beta virt. eigenvalues -- 0.11127 0.11238 0.11801 0.12428 0.12513 Beta virt. eigenvalues -- 0.13382 0.13588 0.13848 0.14332 0.14809 Beta virt. eigenvalues -- 0.15331 0.15943 0.16279 0.16374 0.17573 Beta virt. eigenvalues -- 0.17999 0.18413 0.18817 0.19395 0.19845 Beta virt. eigenvalues -- 0.20489 0.20941 0.22089 0.22464 0.22776 Beta virt. eigenvalues -- 0.23224 0.23778 0.24297 0.24886 0.25132 Beta virt. eigenvalues -- 0.25404 0.26092 0.27214 0.27513 0.27885 Beta virt. eigenvalues -- 0.28539 0.28865 0.29312 0.29966 0.30248 Beta virt. eigenvalues -- 0.30867 0.31319 0.31667 0.32178 0.32584 Beta virt. eigenvalues -- 0.33196 0.33794 0.34398 0.34849 0.35244 Beta virt. eigenvalues -- 0.35714 0.35773 0.36580 0.37068 0.37307 Beta virt. eigenvalues -- 0.37578 0.38580 0.39231 0.39782 0.40101 Beta virt. eigenvalues -- 0.40630 0.40702 0.41502 0.41927 0.42304 Beta virt. eigenvalues -- 0.42852 0.43244 0.43603 0.43887 0.44983 Beta virt. eigenvalues -- 0.45379 0.45416 0.45715 0.46272 0.46656 Beta virt. eigenvalues -- 0.46846 0.47328 0.47640 0.48162 0.48738 Beta virt. eigenvalues -- 0.49469 0.50417 0.50618 0.51366 0.52146 Beta virt. eigenvalues -- 0.52340 0.53287 0.54155 0.54264 0.55133 Beta virt. eigenvalues -- 0.55253 0.55891 0.56262 0.56969 0.57151 Beta virt. eigenvalues -- 0.57720 0.58857 0.59059 0.59720 0.59864 Beta virt. eigenvalues -- 0.61071 0.61515 0.62075 0.63126 0.64053 Beta virt. eigenvalues -- 0.65409 0.66270 0.67146 0.67790 0.68295 Beta virt. eigenvalues -- 0.68698 0.69797 0.70474 0.71162 0.72569 Beta virt. eigenvalues -- 0.72736 0.73384 0.74379 0.74487 0.75248 Beta virt. eigenvalues -- 0.77058 0.77362 0.77850 0.78081 0.79274 Beta virt. eigenvalues -- 0.80203 0.80904 0.81663 0.82102 0.82276 Beta virt. eigenvalues -- 0.83175 0.83538 0.84263 0.84903 0.85395 Beta virt. eigenvalues -- 0.86111 0.87114 0.87571 0.88247 0.88450 Beta virt. eigenvalues -- 0.89241 0.89862 0.90083 0.90699 0.91777 Beta virt. eigenvalues -- 0.92396 0.92702 0.93765 0.93982 0.94456 Beta virt. eigenvalues -- 0.96039 0.96744 0.97155 0.97485 0.98194 Beta virt. eigenvalues -- 0.98388 0.98955 0.99328 1.00587 1.01386 Beta virt. eigenvalues -- 1.01644 1.02195 1.02875 1.03959 1.04507 Beta virt. eigenvalues -- 1.04933 1.05337 1.05750 1.06185 1.07756 Beta virt. eigenvalues -- 1.08094 1.08949 1.09798 1.10001 1.10196 Beta virt. eigenvalues -- 1.11089 1.11222 1.12456 1.13002 1.13804 Beta virt. eigenvalues -- 1.14587 1.15020 1.15650 1.16410 1.16842 Beta virt. eigenvalues -- 1.17534 1.18339 1.19722 1.19867 1.20653 Beta virt. eigenvalues -- 1.21136 1.21874 1.22601 1.23333 1.24351 Beta virt. eigenvalues -- 1.24888 1.25812 1.26702 1.26829 1.28351 Beta virt. eigenvalues -- 1.28740 1.29657 1.30165 1.30576 1.32202 Beta virt. eigenvalues -- 1.32973 1.33935 1.34918 1.35185 1.35282 Beta virt. eigenvalues -- 1.36923 1.37033 1.37835 1.38924 1.39317 Beta virt. eigenvalues -- 1.40274 1.41629 1.42633 1.43028 1.44476 Beta virt. eigenvalues -- 1.45106 1.46635 1.47261 1.47595 1.48885 Beta virt. eigenvalues -- 1.49877 1.50781 1.51460 1.52672 1.53276 Beta virt. eigenvalues -- 1.53882 1.54136 1.55097 1.55648 1.56729 Beta virt. eigenvalues -- 1.56817 1.57369 1.57922 1.59059 1.59405 Beta virt. eigenvalues -- 1.60489 1.61167 1.62073 1.63021 1.63237 Beta virt. eigenvalues -- 1.64877 1.65471 1.65699 1.67550 1.67593 Beta virt. eigenvalues -- 1.68473 1.68956 1.70064 1.70544 1.71297 Beta virt. eigenvalues -- 1.71765 1.73271 1.74176 1.75024 1.76058 Beta virt. eigenvalues -- 1.76495 1.76937 1.77466 1.77981 1.78557 Beta virt. eigenvalues -- 1.79616 1.80894 1.82061 1.82658 1.83162 Beta virt. eigenvalues -- 1.83888 1.85081 1.85966 1.86458 1.87668 Beta virt. eigenvalues -- 1.88764 1.91146 1.91841 1.91951 1.92538 Beta virt. eigenvalues -- 1.94090 1.94801 1.95987 1.97419 1.97603 Beta virt. eigenvalues -- 1.99378 2.00714 2.01377 2.02348 2.04328 Beta virt. eigenvalues -- 2.04823 2.06945 2.07917 2.08370 2.09587 Beta virt. eigenvalues -- 2.10771 2.11071 2.12365 2.12636 2.13224 Beta virt. eigenvalues -- 2.14310 2.15857 2.16446 2.17541 2.19585 Beta virt. eigenvalues -- 2.20041 2.20875 2.22151 2.23420 2.23714 Beta virt. eigenvalues -- 2.24657 2.26155 2.27096 2.28996 2.29199 Beta virt. eigenvalues -- 2.31093 2.32220 2.32988 2.33717 2.35741 Beta virt. eigenvalues -- 2.36940 2.38187 2.39869 2.41487 2.41849 Beta virt. eigenvalues -- 2.44325 2.46348 2.47165 2.49440 2.49695 Beta virt. eigenvalues -- 2.53175 2.53798 2.54277 2.56136 2.57515 Beta virt. eigenvalues -- 2.59366 2.62543 2.63454 2.64448 2.66452 Beta virt. eigenvalues -- 2.68061 2.70109 2.70809 2.73215 2.73708 Beta virt. eigenvalues -- 2.74919 2.77740 2.80449 2.83201 2.84050 Beta virt. eigenvalues -- 2.84845 2.87825 2.89013 2.90738 2.91922 Beta virt. eigenvalues -- 2.92792 2.93685 2.96117 2.99194 3.01307 Beta virt. eigenvalues -- 3.01664 3.04141 3.05362 3.07015 3.08726 Beta virt. eigenvalues -- 3.09906 3.14334 3.15097 3.16599 3.17451 Beta virt. eigenvalues -- 3.18924 3.20951 3.21221 3.21841 3.24125 Beta virt. eigenvalues -- 3.25427 3.27451 3.29321 3.31469 3.32908 Beta virt. eigenvalues -- 3.33613 3.35499 3.36938 3.37755 3.39464 Beta virt. eigenvalues -- 3.40279 3.42321 3.43468 3.44465 3.45054 Beta virt. eigenvalues -- 3.46518 3.47234 3.48059 3.50001 3.50654 Beta virt. eigenvalues -- 3.52614 3.54160 3.56247 3.56728 3.57708 Beta virt. eigenvalues -- 3.60825 3.61459 3.62398 3.63986 3.65476 Beta virt. eigenvalues -- 3.66990 3.68118 3.68166 3.70177 3.72678 Beta virt. eigenvalues -- 3.73643 3.75108 3.75947 3.77146 3.77707 Beta virt. eigenvalues -- 3.78530 3.79150 3.81557 3.82814 3.84510 Beta virt. eigenvalues -- 3.85424 3.86220 3.87385 3.90442 3.92318 Beta virt. eigenvalues -- 3.93226 3.94511 3.95047 3.97075 3.98121 Beta virt. eigenvalues -- 4.01103 4.02373 4.03753 4.03895 4.05658 Beta virt. eigenvalues -- 4.06766 4.07549 4.09882 4.09946 4.11488 Beta virt. eigenvalues -- 4.12332 4.13571 4.15252 4.17492 4.18373 Beta virt. eigenvalues -- 4.19151 4.20147 4.20816 4.22534 4.24275 Beta virt. eigenvalues -- 4.25153 4.26132 4.27596 4.30075 4.31710 Beta virt. eigenvalues -- 4.32961 4.34138 4.35216 4.38635 4.39672 Beta virt. eigenvalues -- 4.41969 4.43475 4.44897 4.46338 4.47186 Beta virt. eigenvalues -- 4.47439 4.48569 4.50285 4.50595 4.53124 Beta virt. eigenvalues -- 4.54534 4.54851 4.57657 4.58539 4.59957 Beta virt. eigenvalues -- 4.61088 4.62510 4.63841 4.65786 4.67020 Beta virt. eigenvalues -- 4.69304 4.70697 4.71270 4.73575 4.75114 Beta virt. eigenvalues -- 4.75972 4.77648 4.78968 4.80797 4.81911 Beta virt. eigenvalues -- 4.83212 4.86130 4.88156 4.91406 4.92496 Beta virt. eigenvalues -- 4.93211 4.94637 4.96140 4.98262 5.00410 Beta virt. eigenvalues -- 5.01346 5.02054 5.02968 5.04703 5.08592 Beta virt. eigenvalues -- 5.09055 5.10561 5.12432 5.14794 5.15636 Beta virt. eigenvalues -- 5.16278 5.18095 5.19810 5.20728 5.22459 Beta virt. eigenvalues -- 5.24285 5.25431 5.27224 5.27509 5.29343 Beta virt. eigenvalues -- 5.30533 5.33854 5.35641 5.37684 5.39209 Beta virt. eigenvalues -- 5.41372 5.45169 5.45591 5.50121 5.51942 Beta virt. eigenvalues -- 5.53470 5.57961 5.60999 5.63191 5.66003 Beta virt. eigenvalues -- 5.66815 5.71788 5.76830 5.78801 5.84151 Beta virt. eigenvalues -- 5.87593 5.88069 5.91788 5.95334 5.97021 Beta virt. eigenvalues -- 5.99359 6.00026 6.03044 6.05318 6.11783 Beta virt. eigenvalues -- 6.15241 6.18860 6.27064 6.30493 6.33746 Beta virt. eigenvalues -- 6.35860 6.41165 6.42799 6.44588 6.47242 Beta virt. eigenvalues -- 6.50428 6.53577 6.54696 6.56186 6.57916 Beta virt. eigenvalues -- 6.60539 6.62709 6.65481 6.66688 6.68257 Beta virt. eigenvalues -- 6.73713 6.76138 6.77806 6.80069 6.83567 Beta virt. eigenvalues -- 6.86926 6.91073 6.94970 6.97766 6.98310 Beta virt. eigenvalues -- 7.00006 7.02676 7.03145 7.04580 7.06861 Beta virt. eigenvalues -- 7.09772 7.11512 7.12461 7.15209 7.18005 Beta virt. eigenvalues -- 7.23112 7.25763 7.31180 7.34811 7.45821 Beta virt. eigenvalues -- 7.47288 7.50216 7.65376 7.68898 7.73712 Beta virt. eigenvalues -- 7.75878 7.80664 7.85406 8.22059 8.26843 Beta virt. eigenvalues -- 8.37773 8.41582 14.88510 15.30980 15.46038 Beta virt. eigenvalues -- 15.83368 16.46762 17.11487 17.65561 18.56036 Beta virt. eigenvalues -- 19.57323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381287 0.321944 -0.019164 -0.030910 0.023008 0.007067 2 C 0.321944 6.182762 0.409862 0.464243 -0.284596 -0.174320 3 H -0.019164 0.409862 0.412400 -0.000714 -0.046211 0.006611 4 H -0.030910 0.464243 -0.000714 0.414160 -0.079444 -0.045186 5 C 0.023008 -0.284596 -0.046211 -0.079444 6.165689 0.401829 6 H 0.007067 -0.174320 0.006611 -0.045186 0.401829 0.697878 7 C -0.023181 0.097858 -0.002531 0.028773 -0.184458 -0.170987 8 H 0.012071 -0.038891 -0.025813 -0.000901 -0.015511 -0.015994 9 C -0.017107 0.030444 -0.005915 0.013988 -0.075690 -0.061135 10 H 0.001050 -0.004407 0.001048 0.000743 -0.010650 -0.023417 11 C -0.000047 -0.001980 -0.000426 -0.001835 -0.028254 0.013036 12 H -0.000693 -0.001334 0.000050 0.000004 -0.002292 0.000404 13 H -0.000128 0.000311 0.000451 -0.000209 0.006619 0.003356 14 H 0.000556 0.001652 0.000251 -0.000104 0.001542 0.000129 15 O -0.002837 0.077068 0.009838 0.007697 -0.370507 -0.039752 16 O 0.004007 0.003045 0.002726 0.001311 -0.068067 -0.001222 17 H -0.000619 0.007401 0.001288 -0.000843 0.028812 0.007630 18 O 0.002606 0.000125 0.003668 -0.004434 0.070337 0.075636 19 O -0.000504 -0.006718 -0.000709 0.000584 0.086844 -0.008549 20 H 0.000103 -0.000054 -0.000097 -0.000049 -0.023881 -0.002659 7 8 9 10 11 12 1 H -0.023181 0.012071 -0.017107 0.001050 -0.000047 -0.000693 2 C 0.097858 -0.038891 0.030444 -0.004407 -0.001980 -0.001334 3 H -0.002531 -0.025813 -0.005915 0.001048 -0.000426 0.000050 4 H 0.028773 -0.000901 0.013988 0.000743 -0.001835 0.000004 5 C -0.184458 -0.015511 -0.075690 -0.010650 -0.028254 -0.002292 6 H -0.170987 -0.015994 -0.061135 -0.023417 0.013036 0.000404 7 C 5.792391 0.385266 -0.546274 -0.001353 0.019248 -0.007567 8 H 0.385266 0.684014 -0.331717 0.042775 0.001017 -0.007826 9 C -0.546274 -0.331717 7.701656 0.131110 -0.105873 0.002076 10 H -0.001353 0.042775 0.131110 0.591909 -0.069498 -0.005373 11 C 0.019248 0.001017 -0.105873 -0.069498 5.937645 0.373668 12 H -0.007567 -0.007826 0.002076 -0.005373 0.373668 0.353226 13 H 0.001964 0.004993 0.012665 -0.002239 0.362418 -0.002386 14 H -0.018880 -0.008676 -0.046847 -0.031418 0.451665 -0.002784 15 O 0.043129 0.026800 0.021689 0.003199 0.002015 0.000352 16 O -0.028696 -0.019171 0.005599 -0.000860 0.001475 0.000209 17 H -0.010897 -0.003981 -0.002629 -0.000728 0.001635 -0.000101 18 O -0.157588 -0.082092 -0.006947 -0.018280 0.009466 0.015032 19 O -0.182851 0.017780 0.016738 -0.000842 -0.001577 -0.001065 20 H 0.019980 0.032000 -0.009117 0.001427 0.003920 -0.000558 13 14 15 16 17 18 1 H -0.000128 0.000556 -0.002837 0.004007 -0.000619 0.002606 2 C 0.000311 0.001652 0.077068 0.003045 0.007401 0.000125 3 H 0.000451 0.000251 0.009838 0.002726 0.001288 0.003668 4 H -0.000209 -0.000104 0.007697 0.001311 -0.000843 -0.004434 5 C 0.006619 0.001542 -0.370507 -0.068067 0.028812 0.070337 6 H 0.003356 0.000129 -0.039752 -0.001222 0.007630 0.075636 7 C 0.001964 -0.018880 0.043129 -0.028696 -0.010897 -0.157588 8 H 0.004993 -0.008676 0.026800 -0.019171 -0.003981 -0.082092 9 C 0.012665 -0.046847 0.021689 0.005599 -0.002629 -0.006947 10 H -0.002239 -0.031418 0.003199 -0.000860 -0.000728 -0.018280 11 C 0.362418 0.451665 0.002015 0.001475 0.001635 0.009466 12 H -0.002386 -0.002784 0.000352 0.000209 -0.000101 0.015032 13 H 0.386200 -0.008607 -0.000593 0.001114 0.000697 -0.013199 14 H -0.008607 0.401847 -0.000353 0.000091 0.000150 0.003202 15 O -0.000593 -0.000353 8.912006 -0.194556 0.015118 -0.016476 16 O 0.001114 0.000091 -0.194556 8.563837 0.155310 0.011981 17 H 0.000697 0.000150 0.015118 0.155310 0.560149 0.000939 18 O -0.013199 0.003202 -0.016476 0.011981 0.000939 8.793167 19 O -0.003434 0.000373 -0.002382 -0.013856 -0.019128 -0.199777 20 H -0.001204 -0.000112 0.002403 0.001129 -0.005217 0.011695 19 20 1 H -0.000504 0.000103 2 C -0.006718 -0.000054 3 H -0.000709 -0.000097 4 H 0.000584 -0.000049 5 C 0.086844 -0.023881 6 H -0.008549 -0.002659 7 C -0.182851 0.019980 8 H 0.017780 0.032000 9 C 0.016738 -0.009117 10 H -0.000842 0.001427 11 C -0.001577 0.003920 12 H -0.001065 -0.000558 13 H -0.003434 -0.001204 14 H 0.000373 -0.000112 15 O -0.002382 0.002403 16 O -0.013856 0.001129 17 H -0.019128 -0.005217 18 O -0.199777 0.011695 19 O 8.390155 0.176809 20 H 0.176809 0.656772 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002778 0.006972 -0.000703 -0.003021 0.001078 -0.002392 2 C 0.006972 0.020445 0.002188 -0.004871 -0.004573 0.000921 3 H -0.000703 0.002188 -0.002890 0.001103 -0.000593 -0.001164 4 H -0.003021 -0.004871 0.001103 0.005515 -0.003420 0.002369 5 C 0.001078 -0.004573 -0.000593 -0.003420 0.012096 -0.003585 6 H -0.002392 0.000921 -0.001164 0.002369 -0.003585 -0.004015 7 C 0.003702 0.010239 -0.001780 -0.001222 0.009240 -0.007368 8 H 0.000193 0.002352 -0.000841 -0.000476 0.005395 0.000417 9 C -0.010952 -0.014661 0.003208 0.007315 -0.015156 0.009015 10 H -0.001723 -0.004767 -0.000132 0.000215 0.007255 0.000886 11 C 0.001155 0.001694 -0.000490 -0.000532 -0.003279 -0.002041 12 H -0.000399 -0.000222 -0.000009 0.000039 -0.000741 0.000066 13 H 0.000051 -0.000376 -0.000047 -0.000044 0.000655 0.000004 14 H 0.000552 0.000587 -0.000002 -0.000051 -0.000314 -0.000205 15 O 0.000190 -0.000069 0.000410 -0.000362 0.001898 0.000942 16 O -0.000383 -0.000092 -0.000091 0.000615 -0.001673 0.000451 17 H 0.000111 0.000120 0.000058 -0.000110 0.000410 -0.000097 18 O -0.000921 -0.001535 -0.000073 0.000253 0.003577 0.000936 19 O 0.000272 0.000254 0.000092 -0.000110 -0.000033 -0.000126 20 H 0.000069 0.000232 0.000008 -0.000017 0.000219 -0.000129 7 8 9 10 11 12 1 H 0.003702 0.000193 -0.010952 -0.001723 0.001155 -0.000399 2 C 0.010239 0.002352 -0.014661 -0.004767 0.001694 -0.000222 3 H -0.001780 -0.000841 0.003208 -0.000132 -0.000490 -0.000009 4 H -0.001222 -0.000476 0.007315 0.000215 -0.000532 0.000039 5 C 0.009240 0.005395 -0.015156 0.007255 -0.003279 -0.000741 6 H -0.007368 0.000417 0.009015 0.000886 -0.002041 0.000066 7 C -0.046498 0.035458 -0.040754 0.012959 0.019895 -0.004272 8 H 0.035458 0.031753 -0.031408 0.000207 0.003072 -0.000470 9 C -0.040754 -0.031408 1.283485 -0.059597 -0.077769 -0.005251 10 H 0.012959 0.000207 -0.059597 -0.079397 0.006558 0.000973 11 C 0.019895 0.003072 -0.077769 0.006558 -0.034617 0.016672 12 H -0.004272 -0.000470 -0.005251 0.000973 0.016672 0.044297 13 H 0.004573 0.001857 -0.014991 0.000181 0.003050 -0.000397 14 H 0.003858 0.000033 -0.004761 0.000446 0.008193 -0.006588 15 O 0.002713 -0.000555 -0.002516 -0.000865 0.000393 0.000001 16 O -0.001961 -0.002050 0.002560 0.000221 -0.000153 0.000038 17 H 0.000616 0.000565 -0.001260 -0.000013 0.000167 -0.000020 18 O -0.027443 -0.022933 0.008766 0.000075 0.002645 0.001034 19 O 0.004919 0.004267 -0.002275 -0.000247 0.000511 -0.000474 20 H 0.000603 0.000213 0.000826 -0.000090 -0.000354 -0.000232 13 14 15 16 17 18 1 H 0.000051 0.000552 0.000190 -0.000383 0.000111 -0.000921 2 C -0.000376 0.000587 -0.000069 -0.000092 0.000120 -0.001535 3 H -0.000047 -0.000002 0.000410 -0.000091 0.000058 -0.000073 4 H -0.000044 -0.000051 -0.000362 0.000615 -0.000110 0.000253 5 C 0.000655 -0.000314 0.001898 -0.001673 0.000410 0.003577 6 H 0.000004 -0.000205 0.000942 0.000451 -0.000097 0.000936 7 C 0.004573 0.003858 0.002713 -0.001961 0.000616 -0.027443 8 H 0.001857 0.000033 -0.000555 -0.002050 0.000565 -0.022933 9 C -0.014991 -0.004761 -0.002516 0.002560 -0.001260 0.008766 10 H 0.000181 0.000446 -0.000865 0.000221 -0.000013 0.000075 11 C 0.003050 0.008193 0.000393 -0.000153 0.000167 0.002645 12 H -0.000397 -0.006588 0.000001 0.000038 -0.000020 0.001034 13 H -0.002762 0.004987 -0.000041 -0.000010 0.000006 0.001013 14 H 0.004987 0.009124 0.000048 -0.000030 0.000014 -0.000505 15 O -0.000041 0.000048 -0.001298 -0.000316 0.000058 -0.000344 16 O -0.000010 -0.000030 -0.000316 0.001884 -0.000089 0.001492 17 H 0.000006 0.000014 0.000058 -0.000089 -0.000254 -0.000514 18 O 0.001013 -0.000505 -0.000344 0.001492 -0.000514 0.082194 19 O -0.000049 0.000122 -0.000111 -0.000517 0.000001 -0.009235 20 H 0.000049 0.000052 0.000069 -0.000122 0.000099 -0.003567 19 20 1 H 0.000272 0.000069 2 C 0.000254 0.000232 3 H 0.000092 0.000008 4 H -0.000110 -0.000017 5 C -0.000033 0.000219 6 H -0.000126 -0.000129 7 C 0.004919 0.000603 8 H 0.004267 0.000213 9 C -0.002275 0.000826 10 H -0.000247 -0.000090 11 C 0.000511 -0.000354 12 H -0.000474 -0.000232 13 H -0.000049 0.000049 14 H 0.000122 0.000052 15 O -0.000111 0.000069 16 O -0.000517 -0.000122 17 H 0.000001 0.000099 18 O -0.009235 -0.003567 19 O 0.024903 0.003545 20 H 0.003545 -0.001816 Mulliken charges and spin densities: 1 2 1 H 0.341491 -0.003371 2 C -1.084415 0.014838 3 H 0.253387 -0.001747 4 H 0.233126 0.003188 5 C 0.404882 0.008458 6 H 0.329645 -0.005112 7 C 0.946654 -0.022523 8 H 0.343858 0.027047 9 C -0.726714 1.033824 10 H 0.395804 -0.116856 11 C -0.967718 -0.055231 12 H 0.286959 0.044048 13 H 0.251213 -0.002292 14 H 0.256325 0.015559 15 O -0.493860 0.000245 16 O -0.425407 -0.000228 17 H 0.265015 -0.000131 18 O -0.499062 0.034915 19 O -0.247893 0.025708 20 H 0.136710 -0.000342 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.256411 0.012908 5 C 0.734527 0.003346 7 C 1.290512 0.004524 9 C -0.330911 0.916969 11 C -0.173222 0.002085 15 O -0.493860 0.000245 16 O -0.160392 -0.000358 18 O -0.499062 0.034915 19 O -0.111182 0.025366 APT charges: 1 1 H 0.005681 2 C -0.026192 3 H 0.013650 4 H -0.003314 5 C 0.422768 6 H -0.029848 7 C 0.388877 8 H -0.029741 9 C -0.005777 10 H 0.004029 11 C 0.023605 12 H 0.001466 13 H -0.005892 14 H -0.003382 15 O -0.338185 16 O -0.323388 17 H 0.299852 18 O -0.257816 19 O -0.376069 20 H 0.239677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010174 5 C 0.392920 7 C 0.359136 9 C -0.001748 11 C 0.015797 15 O -0.338185 16 O -0.023537 18 O -0.257816 19 O -0.136392 Electronic spatial extent (au): = 1352.7425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6527 Y= -0.1370 Z= 1.4577 Tot= 3.9352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1215 YY= -48.8188 ZZ= -54.5871 XY= -0.6069 XZ= -0.6628 YZ= 6.0379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9457 YY= 5.3570 ZZ= -0.4113 XY= -0.6069 XZ= -0.6628 YZ= 6.0379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6844 YYY= 32.3359 ZZZ= 0.1550 XYY= 2.9422 XXY= 4.3712 XXZ= -0.3882 XZZ= 3.2045 YZZ= 5.2648 YYZ= 8.6239 XYZ= -0.1877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1008.6296 YYYY= -520.5405 ZZZZ= -150.0116 XXXY= 10.1866 XXXZ= 0.5043 YYYX= -14.7548 YYYZ= 32.6557 ZZZX= 2.3793 ZZZY= 7.5056 XXYY= -243.3160 XXZZ= -196.0386 YYZZ= -117.5355 XXYZ= 6.8232 YYXZ= 2.8421 ZZXY= 1.6860 N-N= 5.092125983592D+02 E-N=-2.185848906586D+03 KE= 4.949957806054D+02 Exact polarizability: 92.016 3.542 88.032 1.362 4.308 72.496 Approx polarizability: 88.142 5.006 90.348 3.501 6.082 87.009 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00132 5.89515 2.10354 1.96641 2 C(13) 0.00584 6.56778 2.34355 2.19077 3 H(1) 0.00000 0.00788 0.00281 0.00263 4 H(1) 0.00080 3.56499 1.27208 1.18915 5 C(13) 0.00024 0.27115 0.09675 0.09045 6 H(1) -0.00013 -0.59912 -0.21378 -0.19984 7 C(13) -0.01658 -18.64289 -6.65225 -6.21860 8 H(1) 0.00879 39.27724 14.01510 13.10148 9 C(13) 0.03567 40.09873 14.30822 13.37550 10 H(1) -0.01306 -58.39378 -20.83635 -19.47807 11 C(13) -0.02624 -29.49554 -10.52474 -9.83865 12 H(1) 0.02960 132.31355 47.21276 44.13505 13 H(1) 0.00820 36.67044 13.08492 12.23194 14 H(1) 0.00636 28.41003 10.13741 9.47657 15 O(17) -0.00071 0.42756 0.15256 0.14262 16 O(17) 0.00046 -0.27790 -0.09916 -0.09270 17 H(1) 0.00000 -0.00993 -0.00354 -0.00331 18 O(17) 0.12792 -77.54181 -27.66884 -25.86516 19 O(17) -0.00321 1.94822 0.69517 0.64986 20 H(1) -0.00038 -1.69616 -0.60523 -0.56578 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005326 0.003896 -0.009223 2 Atom 0.015652 -0.006565 -0.009087 3 Atom 0.003986 -0.002686 -0.001300 4 Atom 0.002971 -0.000741 -0.002230 5 Atom 0.012454 -0.008540 -0.003914 6 Atom 0.006837 -0.005556 -0.001281 7 Atom 0.009927 -0.000708 -0.009219 8 Atom 0.003077 -0.002208 -0.000869 9 Atom -0.498170 0.332404 0.165766 10 Atom -0.070234 0.027864 0.042370 11 Atom 0.002041 0.002717 -0.004758 12 Atom 0.006775 0.000806 -0.007581 13 Atom -0.001664 -0.004229 0.005893 14 Atom 0.014943 -0.009066 -0.005877 15 Atom 0.003832 -0.001601 -0.002231 16 Atom 0.005174 -0.002111 -0.003062 17 Atom 0.002606 -0.000727 -0.001879 18 Atom -0.115902 0.019493 0.096410 19 Atom 0.019483 0.046548 -0.066031 20 Atom -0.000833 0.004571 -0.003737 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008984 0.000749 -0.000939 2 Atom -0.002568 0.004662 -0.000251 3 Atom -0.002806 0.003783 -0.001031 4 Atom -0.002987 -0.000521 0.000556 5 Atom 0.000030 -0.003687 -0.000619 6 Atom -0.002094 -0.007328 0.000385 7 Atom 0.005867 0.006563 0.005350 8 Atom 0.008996 0.011804 0.005148 9 Atom -0.217689 0.196645 -0.793069 10 Atom -0.004038 0.015711 0.035479 11 Atom -0.012003 -0.005916 -0.008612 12 Atom -0.012228 -0.002507 -0.000568 13 Atom -0.004021 -0.010406 0.007723 14 Atom 0.003469 -0.006009 -0.000910 15 Atom -0.000447 -0.000607 -0.000332 16 Atom 0.002558 0.001565 0.000426 17 Atom 0.001627 0.001359 0.000261 18 Atom -0.012538 -0.007461 -0.118939 19 Atom 0.083065 0.011312 0.015745 20 Atom 0.001095 -0.001537 0.004121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -4.957 -1.769 -1.654 -0.0128 0.0623 0.9980 1 H(1) Bbb -0.0044 -2.344 -0.837 -0.782 0.6798 0.7325 -0.0370 Bcc 0.0137 7.302 2.605 2.436 0.7333 -0.6779 0.0518 Baa -0.0100 -1.335 -0.476 -0.445 -0.1853 -0.0680 0.9803 2 C(13) Bbb -0.0068 -0.917 -0.327 -0.306 0.0952 0.9917 0.0868 Bcc 0.0168 2.252 0.804 0.751 0.9781 -0.1094 0.1773 Baa -0.0038 -2.049 -0.731 -0.684 0.4663 0.8045 -0.3680 3 H(1) Bbb -0.0030 -1.621 -0.578 -0.541 -0.2380 0.5147 0.8237 Bcc 0.0069 3.670 1.310 1.224 0.8520 -0.2965 0.4314 Baa -0.0026 -1.382 -0.493 -0.461 0.3218 0.7088 -0.6277 4 H(1) Bbb -0.0021 -1.130 -0.403 -0.377 0.3790 0.5111 0.7714 Bcc 0.0047 2.512 0.896 0.838 0.8676 -0.4862 -0.1041 Baa -0.0086 -1.158 -0.413 -0.386 0.0247 0.9885 0.1490 5 C(13) Bbb -0.0046 -0.619 -0.221 -0.207 0.2090 -0.1509 0.9662 Bcc 0.0132 1.778 0.634 0.593 0.9776 0.0073 -0.2103 Baa -0.0064 -3.430 -1.224 -1.144 0.4077 0.7474 0.5245 6 H(1) Bbb -0.0050 -2.648 -0.945 -0.883 0.3120 -0.6539 0.6892 Bcc 0.0114 6.078 2.169 2.027 0.8581 -0.1174 -0.4998 Baa -0.0124 -1.669 -0.596 -0.557 -0.1852 -0.3297 0.9258 7 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 -0.4929 0.8461 0.2027 Bcc 0.0153 2.051 0.732 0.684 0.8501 0.4188 0.3192 Baa -0.0116 -6.166 -2.200 -2.057 0.7083 -0.3414 -0.6179 8 H(1) Bbb -0.0066 -3.542 -1.264 -1.181 -0.0879 0.8258 -0.5570 Bcc 0.0182 9.707 3.464 3.238 0.7004 0.4489 0.5549 Baa -0.5521 -74.081 -26.434 -24.711 0.9761 0.0510 -0.2110 9 C(13) Bbb -0.5483 -73.576 -26.254 -24.542 0.1206 0.6806 0.7227 Bcc 1.1004 147.657 52.688 49.253 -0.1805 0.7309 -0.6582 Baa -0.0732 -39.077 -13.944 -13.035 0.9819 0.0964 -0.1630 10 H(1) Bbb 0.0012 0.666 0.238 0.222 -0.1766 0.7776 -0.6034 Bcc 0.0720 38.411 13.706 12.812 0.0686 0.6213 0.7806 Baa -0.0178 -2.385 -0.851 -0.796 0.5331 0.5736 0.6219 11 C(13) Bbb 0.0031 0.417 0.149 0.139 -0.5428 -0.3319 0.7715 Bcc 0.0147 1.968 0.702 0.656 -0.6490 0.7488 -0.1344 Baa -0.0103 -5.501 -1.963 -1.835 0.5206 0.6035 0.6040 12 H(1) Bbb -0.0062 -3.296 -1.176 -1.099 -0.3288 -0.5111 0.7941 Bcc 0.0165 8.797 3.139 2.934 0.7880 -0.6120 -0.0676 Baa -0.0096 -5.112 -1.824 -1.705 0.6036 -0.4729 0.6419 13 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6073 0.7943 0.0141 Bcc 0.0167 8.935 3.188 2.980 -0.5166 0.3813 0.7666 Baa -0.0096 -5.100 -1.820 -1.701 -0.1337 0.9907 0.0267 14 H(1) Bbb -0.0075 -3.994 -1.425 -1.332 0.2575 0.0087 0.9662 Bcc 0.0170 9.095 3.245 3.034 0.9570 0.1361 -0.2562 Baa -0.0025 0.178 0.064 0.059 0.1164 0.4105 0.9044 15 O(17) Bbb -0.0015 0.106 0.038 0.035 0.0291 0.9088 -0.4163 Bcc 0.0039 -0.284 -0.101 -0.095 0.9928 -0.0748 -0.0938 Baa -0.0034 0.243 0.087 0.081 -0.2056 0.0889 0.9746 16 O(17) Bbb -0.0029 0.211 0.075 0.070 -0.2730 0.9511 -0.1444 Bcc 0.0063 -0.453 -0.162 -0.151 0.9398 0.2957 0.1712 Baa -0.0023 -1.222 -0.436 -0.408 -0.3164 0.1734 0.9327 17 H(1) Bbb -0.0013 -0.701 -0.250 -0.234 -0.2883 0.9191 -0.2686 Bcc 0.0036 1.923 0.686 0.642 0.9038 0.3539 0.2408 Baa -0.1199 8.676 3.096 2.894 0.9642 0.2168 0.1525 18 O(17) Bbb -0.0631 4.563 1.628 1.522 -0.2650 0.7788 0.5685 Bcc 0.1830 -13.239 -4.724 -4.416 0.0045 -0.5886 0.8084 Baa -0.0682 4.934 1.761 1.646 0.0031 -0.1382 0.9904 19 O(17) Bbb -0.0510 3.690 1.317 1.231 0.7654 -0.6370 -0.0913 Bcc 0.1192 -8.625 -3.077 -2.877 0.6435 0.7583 0.1038 Baa -0.0061 -3.244 -1.158 -1.082 0.3314 -0.3699 0.8679 20 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9414 0.0689 -0.3302 Bcc 0.0063 3.359 1.198 1.120 0.0624 0.9265 0.3711 --------------------------------------------------------------------------------- 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 --- -13.1239 -10.6733 -5.3499 -0.0007 0.0008 0.0012 Low frequencies --- 37.0865 71.3292 90.5021 Diagonal vibrational polarizability: 26.7467911 28.3824352 24.1480062 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 -- 36.8201 71.3235 90.4996 Red. masses -- 1.5184 2.1213 2.1722 Frc consts -- 0.0012 0.0064 0.0105 IR Inten -- 0.1037 1.1397 0.9036 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.03 0.02 0.03 0.03 0.25 -0.09 0.08 0.19 2 6 0.05 -0.01 -0.01 0.04 0.03 0.13 -0.06 0.05 0.12 3 1 0.08 -0.01 -0.01 0.13 0.12 0.10 -0.02 0.13 0.10 4 1 0.05 0.01 -0.04 0.01 -0.01 0.10 -0.09 -0.02 0.14 5 6 0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.03 0.00 0.03 6 1 -0.02 -0.01 0.00 -0.05 -0.12 0.05 -0.04 -0.07 0.04 7 6 0.01 -0.03 0.03 -0.01 -0.03 0.03 -0.03 0.04 -0.01 8 1 0.03 -0.03 0.03 -0.04 -0.05 0.03 -0.08 0.00 0.00 9 6 0.01 -0.04 0.06 -0.01 -0.01 -0.03 -0.01 0.06 -0.11 10 1 0.04 -0.19 0.18 0.03 -0.05 0.00 0.00 0.23 -0.25 11 6 -0.03 0.11 -0.10 -0.04 0.05 -0.11 -0.04 -0.17 -0.01 12 1 -0.17 -0.19 -0.51 0.28 0.33 0.12 -0.39 -0.42 -0.15 13 1 -0.04 0.63 -0.24 -0.16 -0.35 0.02 0.02 0.10 -0.10 14 1 0.08 -0.01 0.29 -0.22 0.24 -0.52 0.19 -0.41 0.26 15 8 -0.01 0.01 -0.03 -0.03 -0.01 -0.08 -0.02 -0.03 -0.04 16 8 0.02 0.01 -0.04 0.07 0.04 -0.12 0.06 0.00 -0.07 17 1 0.01 0.00 -0.02 0.03 0.02 -0.11 0.05 -0.01 -0.06 18 8 -0.02 -0.02 0.05 0.01 -0.01 0.05 0.03 0.06 0.03 19 8 -0.03 -0.02 0.05 -0.03 -0.02 0.11 0.08 0.00 0.05 20 1 -0.03 -0.04 0.07 -0.04 -0.08 0.16 0.11 0.01 0.08 4 5 6 A A A Frequencies -- 135.0517 171.8097 190.2205 Red. masses -- 4.5003 2.1912 1.5968 Frc consts -- 0.0484 0.0381 0.0340 IR Inten -- 3.8328 2.7100 1.0429 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.01 -0.07 0.15 -0.13 -0.37 -0.25 0.24 0.40 2 6 0.03 0.04 -0.06 -0.02 0.06 0.04 -0.04 0.00 -0.02 3 1 0.07 -0.04 -0.06 -0.50 0.03 0.13 0.47 0.01 -0.12 4 1 0.03 0.10 -0.14 0.27 0.27 0.37 -0.37 -0.26 -0.36 5 6 -0.04 0.08 0.04 0.00 0.04 0.01 0.00 0.03 0.01 6 1 -0.09 0.15 0.04 0.01 0.01 0.01 -0.02 0.06 0.01 7 6 -0.05 0.02 0.13 -0.01 0.04 -0.02 0.01 0.04 0.02 8 1 -0.04 -0.02 0.14 0.00 0.09 -0.03 0.02 0.08 0.02 9 6 0.00 -0.05 0.07 0.01 -0.02 0.03 0.03 -0.01 0.04 10 1 0.13 -0.12 0.12 0.03 -0.10 0.09 0.08 -0.05 0.07 11 6 -0.11 -0.08 -0.12 -0.01 -0.01 0.00 -0.01 -0.03 -0.03 12 1 0.02 0.00 -0.10 0.02 0.00 -0.01 0.01 -0.03 -0.04 13 1 -0.30 -0.20 -0.05 -0.04 -0.02 0.00 -0.07 -0.04 -0.01 14 1 -0.13 -0.05 -0.36 -0.02 0.00 -0.03 0.01 -0.04 -0.08 15 8 -0.04 0.09 0.02 0.00 0.04 -0.01 0.04 -0.03 0.02 16 8 0.07 -0.04 0.03 0.16 -0.17 0.00 0.08 -0.08 0.02 17 1 0.10 -0.04 0.11 0.26 -0.14 0.16 0.16 -0.04 0.04 18 8 -0.16 0.02 0.17 -0.03 0.02 -0.05 -0.02 0.01 -0.02 19 8 0.23 -0.07 -0.22 -0.10 0.03 0.01 -0.09 0.08 -0.02 20 1 0.47 0.17 -0.17 -0.15 0.08 -0.12 -0.14 0.07 -0.08 7 8 9 A A A Frequencies -- 203.4293 252.8574 269.0650 Red. masses -- 3.1131 3.2358 2.5078 Frc consts -- 0.0759 0.1219 0.1070 IR Inten -- 0.7704 6.3052 2.6348 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.08 0.38 -0.12 0.17 0.18 0.07 -0.14 -0.21 2 6 0.19 0.07 0.04 -0.05 0.09 0.08 0.04 -0.12 -0.06 3 1 0.53 0.18 -0.04 -0.01 0.22 0.05 -0.01 -0.28 -0.02 4 1 0.05 0.01 -0.17 -0.11 -0.06 0.14 0.09 -0.01 -0.11 5 6 -0.01 0.01 0.00 0.06 0.02 -0.07 0.02 -0.03 0.10 6 1 0.02 -0.04 0.00 0.15 -0.03 -0.07 0.00 0.03 0.09 7 6 -0.07 -0.04 -0.06 0.00 -0.05 -0.09 -0.02 -0.05 0.08 8 1 -0.11 -0.02 -0.06 -0.02 -0.19 -0.06 -0.10 -0.06 0.09 9 6 -0.11 0.04 -0.07 0.01 -0.03 -0.13 -0.07 0.10 -0.09 10 1 -0.20 0.14 -0.15 -0.11 0.10 -0.23 -0.18 0.58 -0.48 11 6 -0.03 0.06 0.07 0.14 0.09 0.03 -0.04 0.05 0.01 12 1 -0.09 0.05 0.10 0.15 0.11 0.06 -0.11 0.03 0.03 13 1 0.10 0.08 0.04 0.35 0.12 -0.01 0.02 0.05 -0.01 14 1 -0.04 0.07 0.18 0.05 0.16 0.20 -0.02 0.03 0.05 15 8 -0.10 0.16 0.01 0.10 -0.02 0.01 0.02 -0.02 0.05 16 8 0.02 -0.13 0.06 0.03 -0.04 0.04 0.15 0.09 -0.01 17 1 0.03 -0.13 0.27 -0.01 -0.05 0.03 0.14 0.08 -0.04 18 8 0.04 -0.05 -0.09 -0.23 0.01 0.11 -0.03 -0.08 0.03 19 8 0.03 -0.11 0.02 -0.03 -0.06 -0.07 -0.08 0.02 -0.05 20 1 -0.01 0.05 -0.22 0.13 -0.29 0.42 -0.11 0.07 -0.15 10 11 12 A A A Frequencies -- 289.7119 305.1274 366.9285 Red. masses -- 4.0268 1.2814 3.8968 Frc consts -- 0.1991 0.0703 0.3091 IR Inten -- 14.6572 84.7492 5.8428 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.23 0.07 0.00 0.00 -0.03 0.28 -0.14 0.05 2 6 0.21 -0.02 0.05 0.00 -0.01 -0.02 0.16 0.03 -0.02 3 1 0.20 0.04 0.04 0.02 -0.05 -0.02 0.19 0.13 -0.04 4 1 0.33 0.17 0.04 -0.01 0.01 -0.06 0.25 0.19 -0.03 5 6 -0.02 -0.07 0.00 0.00 0.01 0.02 0.04 -0.01 -0.06 6 1 -0.12 -0.13 0.03 0.01 0.03 0.01 0.12 -0.02 -0.07 7 6 0.05 0.01 0.08 -0.02 0.01 -0.02 -0.06 0.05 -0.11 8 1 0.07 -0.03 0.08 -0.03 0.05 -0.02 -0.02 0.03 -0.11 9 6 0.04 0.09 -0.01 -0.04 0.00 0.03 -0.14 0.07 0.01 10 1 0.05 0.30 -0.19 -0.03 -0.07 0.09 -0.12 -0.32 0.33 11 6 0.01 -0.01 -0.03 -0.06 -0.01 0.01 -0.19 0.00 0.05 12 1 -0.04 -0.03 -0.03 -0.06 -0.02 0.01 -0.26 0.00 0.12 13 1 -0.05 -0.03 -0.02 -0.09 -0.01 0.02 -0.22 -0.07 0.07 14 1 0.06 -0.06 -0.08 -0.04 -0.02 -0.01 -0.13 -0.06 -0.01 15 8 -0.04 -0.07 -0.06 0.00 0.02 0.03 0.20 -0.20 0.04 16 8 -0.18 -0.18 0.00 0.06 0.02 0.01 0.02 0.03 0.03 17 1 0.00 -0.10 -0.05 0.06 0.02 0.00 -0.03 0.02 -0.17 18 8 -0.01 0.04 0.09 0.04 0.00 -0.07 -0.09 0.10 -0.01 19 8 -0.05 0.22 -0.11 0.01 -0.01 -0.04 0.01 -0.03 0.05 20 1 -0.02 -0.20 0.42 0.07 -0.61 0.75 0.04 0.21 -0.17 13 14 15 A A A Frequencies -- 425.7061 466.7957 520.4006 Red. masses -- 2.1868 3.0531 1.2121 Frc consts -- 0.2335 0.3920 0.1934 IR Inten -- 12.1786 19.4960 87.7767 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.19 0.01 0.18 -0.12 -0.03 0.01 0.03 0.02 2 6 -0.03 0.11 0.00 0.05 0.06 -0.04 -0.01 0.06 -0.02 3 1 -0.11 0.22 -0.01 0.15 -0.03 -0.04 -0.02 0.12 -0.03 4 1 -0.05 -0.02 0.14 0.13 0.32 -0.21 0.01 0.06 0.01 5 6 0.06 0.04 -0.09 -0.12 0.09 0.10 -0.03 0.02 -0.02 6 1 0.04 0.06 -0.08 -0.24 0.14 0.11 -0.02 0.06 -0.03 7 6 0.07 -0.02 0.05 -0.06 0.13 0.07 -0.01 -0.04 0.02 8 1 0.20 0.00 0.02 -0.14 0.30 0.04 0.00 -0.08 0.02 9 6 0.00 0.02 0.15 0.10 -0.06 0.04 -0.02 -0.02 -0.04 10 1 -0.14 0.63 -0.35 0.08 0.38 -0.32 -0.01 -0.10 0.04 11 6 -0.11 0.00 0.00 0.12 0.00 -0.03 0.00 0.00 0.00 12 1 -0.07 -0.05 -0.12 0.23 0.00 -0.13 0.00 0.01 0.03 13 1 -0.35 0.01 0.04 0.11 0.07 -0.05 0.06 0.00 -0.01 14 1 -0.06 -0.05 -0.17 0.05 0.07 0.00 -0.02 0.02 0.05 15 8 0.10 0.02 -0.04 -0.01 -0.13 0.02 -0.01 -0.01 0.01 16 8 -0.05 -0.02 0.01 -0.04 0.00 -0.02 -0.03 0.00 0.03 17 1 -0.04 -0.02 -0.02 0.07 0.05 -0.16 0.81 0.38 -0.37 18 8 0.03 -0.09 -0.01 -0.06 0.05 -0.11 0.04 -0.04 0.03 19 8 -0.02 -0.07 0.00 -0.01 -0.15 0.05 0.00 0.01 0.00 20 1 -0.05 -0.09 -0.01 0.05 -0.09 0.05 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 534.5253 563.2520 636.9898 Red. masses -- 2.9742 2.7490 3.2852 Frc consts -- 0.5007 0.5138 0.7854 IR Inten -- 5.6347 54.3035 1.1244 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 -0.07 0.05 0.06 0.02 -0.16 0.25 -0.28 2 6 -0.01 0.05 -0.01 -0.02 0.17 -0.06 0.02 -0.04 0.04 3 1 -0.03 -0.02 0.00 -0.01 0.29 -0.08 -0.06 -0.47 0.13 4 1 -0.02 0.04 -0.03 0.05 0.26 -0.03 -0.14 -0.19 -0.09 5 6 0.01 0.06 0.05 -0.08 0.08 -0.01 0.16 0.10 0.17 6 1 -0.12 0.10 0.06 -0.16 0.22 -0.02 -0.02 -0.02 0.22 7 6 0.06 0.05 0.12 -0.07 -0.07 0.09 -0.08 0.03 0.07 8 1 0.00 0.06 0.13 -0.20 -0.17 0.12 -0.36 0.09 0.09 9 6 0.05 0.27 -0.11 -0.07 -0.11 -0.07 -0.09 -0.12 -0.06 10 1 0.29 -0.44 0.47 -0.04 -0.15 -0.03 -0.08 -0.12 -0.06 11 6 0.03 0.02 -0.02 0.01 0.00 0.00 -0.05 0.00 0.02 12 1 -0.27 -0.01 0.21 0.07 0.04 0.03 0.04 0.06 0.04 13 1 0.06 -0.13 0.02 0.18 0.03 -0.03 0.14 0.04 -0.02 14 1 0.23 -0.18 -0.05 -0.10 0.10 0.15 -0.18 0.13 0.18 15 8 0.03 0.00 -0.04 0.04 -0.10 0.02 0.16 0.07 -0.13 16 8 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.12 -0.08 -0.05 17 1 -0.15 -0.07 0.02 -0.56 -0.26 0.19 0.07 0.01 -0.10 18 8 -0.01 -0.13 0.01 0.13 -0.09 0.04 0.02 0.02 -0.03 19 8 -0.07 -0.13 -0.03 0.01 0.10 -0.04 0.02 0.02 0.01 20 1 -0.07 -0.14 -0.01 -0.08 -0.01 -0.02 0.02 0.01 0.01 19 20 21 A A A Frequencies -- 859.0799 922.4622 945.5444 Red. masses -- 2.2919 2.9335 2.6345 Frc consts -- 0.9966 1.4707 1.3878 IR Inten -- 5.0737 10.6534 45.5728 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.32 -0.37 -0.18 0.41 -0.05 -0.02 0.04 0.04 2 6 0.01 0.16 -0.01 0.09 0.04 -0.09 0.02 -0.02 -0.01 3 1 0.05 -0.38 0.07 -0.24 0.34 -0.07 -0.03 0.09 -0.02 4 1 -0.12 0.23 -0.36 0.00 -0.44 0.37 0.02 -0.11 0.11 5 6 0.07 0.03 0.13 0.13 -0.03 0.00 0.07 0.01 -0.02 6 1 0.24 -0.28 0.15 0.09 0.25 -0.04 0.17 0.11 -0.05 7 6 0.07 -0.05 -0.15 -0.03 -0.14 0.16 0.10 0.16 -0.01 8 1 0.07 -0.13 -0.13 -0.07 0.11 0.11 0.23 0.13 -0.01 9 6 0.02 0.01 0.02 0.00 0.03 0.00 0.02 -0.07 -0.04 10 1 -0.16 0.01 0.03 0.07 -0.02 0.03 0.31 0.01 -0.14 11 6 0.00 0.02 0.02 0.01 0.01 -0.02 -0.15 -0.02 -0.01 12 1 -0.06 -0.05 -0.04 -0.06 0.01 0.06 -0.02 0.16 0.21 13 1 -0.20 -0.01 0.06 0.07 -0.04 -0.01 0.37 0.00 -0.10 14 1 0.10 -0.07 -0.13 0.06 -0.04 0.01 -0.40 0.21 0.43 15 8 -0.10 -0.07 0.08 -0.09 -0.05 0.11 -0.07 -0.02 0.10 16 8 -0.02 -0.02 -0.07 -0.01 -0.02 -0.09 -0.02 -0.02 -0.09 17 1 -0.02 -0.02 -0.03 0.01 -0.01 -0.07 -0.01 -0.02 0.01 18 8 -0.01 -0.03 0.04 -0.09 0.06 -0.13 0.07 0.04 0.08 19 8 0.01 0.02 0.00 0.05 0.04 0.05 -0.08 -0.08 -0.05 20 1 -0.02 0.01 -0.02 0.06 0.05 0.05 0.00 -0.02 -0.03 22 23 24 A A A Frequencies -- 964.8476 978.6891 996.8337 Red. masses -- 2.2592 3.4144 1.8655 Frc consts -- 1.2391 1.9269 1.0922 IR Inten -- 9.8378 1.0891 1.4619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.04 0.07 0.18 -0.51 0.33 0.01 -0.02 0.00 2 6 0.03 -0.04 -0.01 -0.08 -0.11 0.04 0.00 0.00 0.01 3 1 -0.07 0.12 -0.02 0.17 0.07 -0.03 0.01 -0.02 0.01 4 1 0.03 -0.21 0.19 0.11 0.22 0.00 0.00 0.02 -0.02 5 6 0.03 0.03 -0.01 -0.02 0.12 0.01 -0.01 0.01 0.00 6 1 0.10 0.18 -0.05 0.14 0.41 -0.06 0.01 0.00 0.00 7 6 -0.11 0.03 -0.04 0.03 0.01 -0.06 -0.04 -0.07 0.01 8 1 -0.33 -0.11 0.01 -0.04 -0.02 -0.05 -0.06 -0.10 0.01 9 6 -0.03 0.06 0.01 0.01 -0.03 0.01 0.00 -0.07 0.07 10 1 -0.24 -0.03 0.10 -0.08 0.01 -0.03 -0.11 0.06 -0.03 11 6 0.11 -0.05 0.06 0.00 0.05 -0.01 0.03 0.11 -0.08 12 1 0.34 -0.15 -0.38 -0.22 -0.01 0.10 -0.57 0.04 0.36 13 1 -0.39 0.19 0.08 -0.06 -0.10 0.05 0.17 -0.34 0.01 14 1 0.06 0.01 -0.30 0.17 -0.12 -0.07 0.45 -0.31 -0.05 15 8 0.01 0.01 0.08 0.08 0.08 0.17 0.02 0.01 0.00 16 8 -0.02 -0.02 -0.08 -0.07 -0.06 -0.20 0.00 0.00 -0.01 17 1 0.02 -0.01 -0.01 0.06 -0.01 0.04 0.00 0.00 0.00 18 8 0.10 0.06 0.09 -0.06 -0.12 -0.03 0.07 0.11 0.03 19 8 -0.08 -0.07 -0.07 0.08 0.08 0.05 -0.07 -0.06 -0.05 20 1 0.01 0.00 -0.04 -0.06 -0.04 0.01 0.05 0.04 -0.01 25 26 27 A A A Frequencies -- 1018.3710 1067.3764 1127.0637 Red. masses -- 3.1327 2.6886 2.5369 Frc consts -- 1.9141 1.8047 1.8987 IR Inten -- 25.9445 5.7597 5.7220 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.28 -0.04 0.02 -0.14 0.21 -0.02 0.09 -0.14 2 6 0.10 -0.03 -0.04 -0.02 -0.06 -0.02 0.08 -0.07 0.14 3 1 -0.18 0.12 -0.01 -0.01 0.23 -0.07 -0.01 -0.54 0.24 4 1 0.00 -0.43 0.28 0.09 -0.05 0.19 -0.10 -0.24 0.00 5 6 0.04 0.00 -0.01 0.07 0.13 0.08 -0.03 0.25 -0.13 6 1 -0.01 0.06 -0.02 -0.22 0.46 0.06 -0.01 0.37 -0.17 7 6 -0.10 0.24 -0.12 0.15 -0.04 -0.03 -0.01 -0.06 0.00 8 1 -0.37 0.14 -0.06 -0.17 -0.04 0.00 0.40 -0.16 -0.03 9 6 -0.01 -0.05 0.07 0.08 -0.09 -0.12 -0.06 0.04 0.04 10 1 -0.06 0.07 -0.02 -0.17 -0.14 -0.08 -0.07 0.03 0.05 11 6 0.04 0.05 -0.05 -0.06 0.08 0.11 0.03 -0.04 -0.04 12 1 -0.26 0.01 0.15 -0.18 -0.08 -0.06 0.10 0.02 0.00 13 1 0.09 -0.17 0.00 -0.48 0.03 0.19 0.18 0.00 -0.08 14 1 0.26 -0.16 -0.05 0.06 -0.04 -0.15 -0.02 0.01 0.03 15 8 -0.06 -0.05 -0.04 -0.10 -0.06 -0.10 -0.06 -0.07 -0.01 16 8 0.02 0.02 0.06 0.02 0.01 0.08 0.02 0.01 0.03 17 1 -0.02 0.00 -0.02 -0.05 0.00 -0.06 -0.06 -0.02 -0.05 18 8 -0.02 -0.19 0.06 -0.01 0.04 -0.01 0.01 0.00 -0.02 19 8 0.06 0.06 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.12 -0.09 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1153.9364 1171.7008 1192.9517 Red. masses -- 2.4435 1.7845 2.6292 Frc consts -- 1.9170 1.4435 2.2046 IR Inten -- 10.2741 0.1890 8.2948 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.32 0.24 0.06 -0.14 0.01 0.11 -0.20 -0.08 2 6 -0.10 -0.02 -0.05 -0.04 0.00 0.03 -0.07 0.02 0.06 3 1 0.16 0.29 -0.15 0.10 -0.08 0.01 0.21 -0.19 0.04 4 1 0.13 0.29 0.02 0.00 0.11 -0.07 -0.03 0.25 -0.20 5 6 0.18 0.05 0.10 0.07 0.04 -0.05 0.14 -0.03 -0.16 6 1 0.31 0.14 0.06 0.33 -0.05 -0.09 0.45 -0.24 -0.18 7 6 0.00 -0.03 -0.03 -0.15 -0.06 -0.02 -0.02 0.14 0.19 8 1 0.00 0.05 -0.04 -0.45 -0.26 0.05 0.07 0.19 0.17 9 6 -0.11 0.09 0.11 0.15 0.04 0.03 -0.08 -0.09 -0.09 10 1 -0.26 0.09 0.13 0.66 0.12 -0.07 -0.21 -0.14 -0.04 11 6 0.05 -0.09 -0.10 -0.07 0.02 0.04 0.06 0.05 0.04 12 1 0.18 0.07 0.04 -0.02 0.05 0.05 -0.12 -0.11 -0.10 13 1 0.40 -0.02 -0.18 -0.06 0.04 0.04 -0.24 -0.03 0.11 14 1 -0.05 0.02 0.10 -0.09 0.04 0.10 0.17 -0.06 -0.20 15 8 -0.07 -0.03 -0.08 -0.03 -0.02 -0.02 -0.07 -0.02 0.01 16 8 0.00 0.00 0.04 0.01 0.00 0.02 0.01 0.01 0.01 17 1 -0.04 -0.01 -0.07 0.00 0.00 -0.06 -0.02 0.00 -0.04 18 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 20 1 0.01 0.01 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.02 31 32 33 A A A Frequencies -- 1274.1297 1325.0116 1359.7941 Red. masses -- 1.3608 1.2582 1.2866 Frc consts -- 1.3016 1.3014 1.4016 IR Inten -- 4.1806 3.2314 1.0577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.15 0.02 0.01 -0.14 0.03 -0.09 0.12 2 6 0.01 -0.02 -0.06 -0.01 0.02 0.05 0.00 -0.01 -0.03 3 1 -0.06 0.11 -0.06 0.05 -0.05 0.04 -0.03 -0.03 -0.02 4 1 0.06 -0.08 0.14 -0.06 0.11 -0.15 0.02 -0.10 0.11 5 6 -0.03 0.06 0.08 0.04 -0.08 -0.01 0.00 0.11 -0.05 6 1 0.35 -0.19 0.07 -0.16 0.55 -0.09 -0.12 -0.60 0.09 7 6 -0.09 -0.01 0.00 -0.04 -0.06 -0.04 0.01 -0.07 0.00 8 1 0.70 0.10 -0.11 0.06 0.68 -0.18 -0.22 0.65 -0.10 9 6 -0.04 -0.02 -0.04 -0.02 0.00 -0.01 0.03 0.01 0.00 10 1 0.40 0.00 -0.09 0.23 0.02 -0.05 -0.10 0.00 0.02 11 6 0.02 0.03 0.04 0.00 0.01 0.02 -0.01 -0.01 0.00 12 1 -0.04 -0.08 -0.10 0.01 -0.03 -0.06 0.02 0.02 0.02 13 1 -0.08 -0.02 0.06 0.01 -0.02 0.02 0.01 0.01 -0.01 14 1 0.09 -0.03 -0.13 0.05 -0.02 -0.06 -0.02 0.00 0.04 15 8 0.01 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.03 -0.02 0.01 -0.01 0.00 -0.04 -0.02 -0.01 -0.04 18 8 0.01 -0.01 0.01 0.01 -0.01 0.04 0.01 -0.02 0.03 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 20 1 -0.01 -0.01 0.00 0.04 0.04 0.02 0.16 0.13 0.09 34 35 36 A A A Frequencies -- 1386.1315 1391.4829 1407.0335 Red. masses -- 1.1530 1.2498 1.2539 Frc consts -- 1.3052 1.4258 1.4626 IR Inten -- 23.7337 18.9272 4.1716 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.07 0.02 -0.07 0.12 -0.02 -0.15 0.21 -0.12 2 6 -0.02 0.01 -0.01 0.03 -0.02 0.01 0.02 -0.06 0.03 3 1 0.06 -0.04 -0.01 -0.10 0.08 0.02 -0.06 0.24 -0.01 4 1 0.00 -0.02 0.06 0.00 0.03 -0.09 0.06 0.16 -0.16 5 6 0.05 0.02 -0.02 -0.09 0.00 0.02 -0.05 0.02 -0.01 6 1 -0.32 -0.14 0.07 0.60 0.13 -0.12 0.27 -0.04 -0.05 7 6 -0.01 -0.02 0.00 0.00 -0.03 0.02 0.05 -0.01 0.01 8 1 0.03 0.06 -0.01 -0.06 0.29 -0.02 -0.19 0.07 0.03 9 6 -0.01 0.00 0.00 0.08 0.01 -0.01 -0.01 0.00 0.00 10 1 0.08 0.01 -0.01 -0.35 -0.03 0.05 0.02 -0.01 0.00 11 6 0.00 0.01 0.01 0.02 -0.03 -0.03 -0.09 0.04 0.04 12 1 0.01 -0.02 -0.04 -0.15 0.05 0.24 0.38 0.02 -0.36 13 1 0.03 -0.03 0.01 -0.19 0.12 -0.02 0.36 -0.23 0.02 14 1 0.02 -0.01 -0.02 -0.18 0.15 0.13 0.29 -0.31 -0.07 15 8 -0.01 -0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.01 16 8 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.03 0.16 0.01 0.01 0.08 0.02 0.01 0.05 18 8 -0.01 0.05 0.03 0.00 0.02 0.02 0.00 0.01 0.00 19 8 0.05 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 20 1 -0.64 -0.53 -0.33 -0.25 -0.21 -0.13 -0.09 -0.07 -0.04 37 38 39 A A A Frequencies -- 1414.3876 1438.0623 1458.2351 Red. masses -- 1.2853 1.7947 1.1107 Frc consts -- 1.5150 2.1868 1.3915 IR Inten -- 23.6404 6.8851 79.8941 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.33 -0.28 -0.04 0.04 -0.12 0.01 0.00 -0.05 2 6 0.00 -0.12 0.05 -0.02 -0.02 0.01 -0.01 0.00 0.00 3 1 0.04 0.48 -0.06 0.14 0.10 -0.04 0.06 0.01 -0.01 4 1 0.15 0.36 -0.25 0.05 0.08 0.01 0.01 -0.01 0.03 5 6 0.03 0.04 -0.02 0.06 -0.01 0.00 0.02 0.01 0.00 6 1 -0.25 -0.16 0.06 -0.27 0.00 0.06 -0.02 0.01 0.00 7 6 -0.01 0.00 -0.01 -0.16 0.01 0.01 -0.01 0.00 0.00 8 1 0.05 -0.05 -0.01 0.49 -0.04 -0.05 0.02 0.01 0.00 9 6 -0.03 0.00 0.01 0.18 0.01 -0.04 0.01 0.00 0.00 10 1 0.14 0.02 -0.02 -0.59 -0.06 0.07 -0.01 0.00 0.00 11 6 0.06 -0.02 -0.01 -0.09 0.01 0.00 0.00 0.00 0.00 12 1 -0.20 -0.04 0.15 0.26 0.16 0.00 0.01 0.02 0.02 13 1 -0.16 0.10 0.00 0.02 -0.05 0.00 -0.02 0.02 0.00 14 1 -0.13 0.16 -0.01 0.12 -0.19 0.21 0.01 -0.01 0.01 15 8 0.00 0.00 0.02 0.00 0.01 0.01 0.00 -0.05 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.03 17 1 -0.01 0.00 -0.02 -0.04 -0.02 -0.09 0.33 0.15 0.90 18 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 20 1 0.03 0.03 0.02 0.04 0.03 0.02 0.15 0.11 0.09 40 41 42 A A A Frequencies -- 1479.6081 1488.4402 1489.2574 Red. masses -- 1.0768 1.0638 1.0555 Frc consts -- 1.3889 1.3886 1.3793 IR Inten -- 6.5344 11.5323 3.3149 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.02 0.11 -0.12 -0.25 -0.26 0.29 0.49 2 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.04 3 1 -0.01 -0.01 0.00 0.13 0.17 -0.04 -0.17 -0.37 0.07 4 1 0.01 0.01 0.00 -0.12 -0.18 0.00 0.31 0.38 0.08 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 6 1 0.00 0.00 0.00 0.03 -0.02 0.01 -0.06 0.05 -0.03 7 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 8 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 6 0.02 -0.02 0.00 0.05 0.01 0.01 0.03 0.01 0.00 10 1 -0.04 -0.01 -0.01 -0.16 -0.01 0.05 -0.08 -0.01 0.02 11 6 -0.04 -0.03 0.05 0.00 0.02 0.04 0.00 0.01 0.01 12 1 -0.07 0.10 0.27 -0.34 -0.34 -0.32 -0.15 -0.16 -0.16 13 1 0.34 0.59 -0.19 0.37 -0.25 0.02 0.16 -0.14 0.02 14 1 0.07 -0.10 -0.62 -0.31 0.30 -0.25 -0.14 0.14 -0.09 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 -0.01 0.00 0.00 0.00 0.02 0.01 0.04 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 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1506.6144 3001.0369 3031.4333 Red. masses -- 1.0615 1.0494 1.0823 Frc consts -- 1.4196 5.5686 5.8601 IR Inten -- 1.2980 15.3024 9.1778 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.19 -0.28 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.65 -0.16 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.27 0.04 0.55 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.09 0.03 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.16 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.08 8 1 -0.06 0.04 0.00 0.00 0.00 -0.03 0.11 0.16 0.96 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.04 -0.05 0.01 0.00 0.00 0.00 12 1 0.01 0.02 0.02 -0.35 0.72 -0.41 -0.01 0.03 -0.02 13 1 -0.02 0.02 0.00 0.06 0.07 0.32 -0.01 0.00 -0.01 14 1 0.02 -0.02 0.01 -0.17 -0.20 0.00 0.00 0.00 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 -0.02 -0.01 -0.05 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 3062.1606 3066.0123 3069.8583 Red. masses -- 1.0368 1.0834 1.0838 Frc consts -- 5.7280 6.0003 6.0176 IR Inten -- 13.6727 14.4105 16.7505 Atom AN X Y Z X Y Z X Y Z 1 1 -0.51 -0.35 -0.06 0.06 0.05 0.01 -0.01 -0.01 0.00 2 6 0.00 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.09 0.10 0.52 -0.03 -0.04 -0.19 0.00 0.00 0.01 4 1 0.42 -0.26 -0.21 -0.05 0.03 0.03 0.01 0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 -0.01 -0.08 0.00 0.00 0.00 6 1 0.03 0.03 0.17 0.15 0.17 0.93 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.05 0.01 0.03 0.16 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.16 -0.32 0.16 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.14 0.22 0.77 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.30 -0.03 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 -- 3122.2707 3138.9518 3148.7743 Red. masses -- 1.0999 1.1016 1.1032 Frc consts -- 6.3174 6.3948 6.4444 IR Inten -- 16.3187 16.9057 15.2303 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.63 0.44 0.06 0.06 0.05 0.02 2 6 0.00 0.00 0.00 -0.08 -0.03 -0.03 -0.04 0.04 0.07 3 1 0.00 0.00 0.00 0.07 0.08 0.50 -0.12 -0.10 -0.61 4 1 0.00 0.00 0.00 0.27 -0.19 -0.15 0.60 -0.37 -0.29 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.06 -0.01 -0.01 -0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.07 -0.09 0.00 -0.02 -0.02 0.00 0.00 0.01 11 6 -0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.11 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.60 0.63 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3186.8801 3737.0102 3833.3870 Red. masses -- 1.0883 1.0676 1.0684 Frc consts -- 6.5123 8.7841 9.2498 IR Inten -- 13.7600 103.9856 39.6945 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.63 0.76 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.06 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 0.02 -0.06 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.39 0.92 0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.66 0.57 0.49 ------------------- - 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 -- 867.888781411.982902017.80675 X 0.99994 -0.00688 -0.00814 Y 0.00701 0.99985 0.01595 Z 0.00803 -0.01600 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09980 0.06134 0.04292 Rotational constants (GHZ): 2.07946 1.27816 0.89441 Zero-point vibrational energy 429132.4 (Joules/Mol) 102.56510 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.98 102.62 130.21 194.31 247.20 (Kelvin) 273.68 292.69 363.80 387.12 416.83 439.01 527.93 612.50 671.61 748.74 769.06 810.39 916.49 1236.02 1327.22 1360.43 1388.20 1408.11 1434.22 1465.21 1535.71 1621.59 1660.25 1685.81 1716.39 1833.19 1906.39 1956.44 1994.33 2002.03 2024.40 2034.99 2069.05 2098.07 2128.82 2141.53 2142.71 2167.68 4317.82 4361.55 4405.76 4411.30 4416.84 4492.25 4516.25 4530.38 4585.20 5376.72 5515.38 Zero-point correction= 0.163448 (Hartree/Particle) Thermal correction to Energy= 0.175006 Thermal correction to Enthalpy= 0.175950 Thermal correction to Gibbs Free Energy= 0.125413 Sum of electronic and zero-point Energies= -497.672571 Sum of electronic and thermal Energies= -497.661013 Sum of electronic and thermal Enthalpies= -497.660069 Sum of electronic and thermal Free Energies= -497.710606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.818 40.514 106.365 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.293 Vibrational 108.041 34.552 35.080 Vibration 1 0.594 1.982 5.423 Vibration 2 0.598 1.968 4.116 Vibration 3 0.602 1.956 3.649 Vibration 4 0.613 1.918 2.873 Vibration 5 0.626 1.877 2.416 Vibration 6 0.634 1.853 2.226 Vibration 7 0.639 1.835 2.102 Vibration 8 0.664 1.758 1.711 Vibration 9 0.673 1.730 1.602 Vibration 10 0.686 1.693 1.476 Vibration 11 0.696 1.664 1.389 Vibration 12 0.740 1.540 1.093 Vibration 13 0.788 1.414 0.873 Vibration 14 0.824 1.324 0.747 Vibration 15 0.875 1.205 0.609 Vibration 16 0.890 1.174 0.577 Vibration 17 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.206126D-57 -57.685867 -132.826618 Total V=0 0.312455D+18 17.494787 40.283236 Vib (Bot) 0.296754D-71 -71.527603 -164.698393 Vib (Bot) 1 0.562064D+01 0.749785 1.726445 Vib (Bot) 2 0.289113D+01 0.461068 1.061648 Vib (Bot) 3 0.227169D+01 0.356349 0.820525 Vib (Bot) 4 0.150759D+01 0.178283 0.410512 Vib (Bot) 5 0.117227D+01 0.069026 0.158938 Vib (Bot) 6 0.105206D+01 0.022042 0.050755 Vib (Bot) 7 0.978876D+00 -0.009272 -0.021351 Vib (Bot) 8 0.770815D+00 -0.113050 -0.260307 Vib (Bot) 9 0.718613D+00 -0.143505 -0.330433 Vib (Bot) 10 0.660185D+00 -0.180335 -0.415236 Vib (Bot) 11 0.621460D+00 -0.206587 -0.475684 Vib (Bot) 12 0.497208D+00 -0.303462 -0.698747 Vib (Bot) 13 0.410661D+00 -0.386517 -0.889987 Vib (Bot) 14 0.362319D+00 -0.440909 -1.015231 Vib (Bot) 15 0.310058D+00 -0.508556 -1.170995 Vib (Bot) 16 0.297935D+00 -0.525878 -1.210879 Vib (Bot) 17 0.275063D+00 -0.560568 -1.290755 Vib (V=0) 0.449833D+04 3.653051 8.411461 Vib (V=0) 1 0.614283D+01 0.788369 1.815286 Vib (V=0) 2 0.343405D+01 0.535806 1.233740 Vib (V=0) 3 0.282607D+01 0.451182 1.038886 Vib (V=0) 4 0.208834D+01 0.319801 0.736370 Vib (V=0) 5 0.177444D+01 0.249062 0.573487 Vib (V=0) 6 0.166483D+01 0.221371 0.509726 Vib (V=0) 7 0.159918D+01 0.203897 0.469491 Vib (V=0) 8 0.141878D+01 0.151915 0.349797 Vib (V=0) 9 0.137545D+01 0.138443 0.318777 Vib (V=0) 10 0.132816D+01 0.123249 0.283792 Vib (V=0) 11 0.129763D+01 0.113151 0.260539 Vib (V=0) 12 0.120514D+01 0.081036 0.186592 Vib (V=0) 13 0.114703D+01 0.059573 0.137172 Vib (V=0) 14 0.111747D+01 0.048238 0.111071 Vib (V=0) 15 0.108833D+01 0.036762 0.084648 Vib (V=0) 16 0.108204D+01 0.034242 0.078844 Vib (V=0) 17 0.107067D+01 0.029654 0.068281 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.562902D+06 5.750433 13.240861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000186 -0.000000633 -0.000005138 2 6 -0.000003388 0.000002542 0.000000251 3 1 -0.000002194 -0.000006516 -0.000002517 4 1 0.000000492 0.000001473 -0.000003342 5 6 0.000000235 0.000003020 -0.000002383 6 1 -0.000002917 -0.000000140 0.000000273 7 6 0.000002349 -0.000014984 0.000005940 8 1 0.000000082 -0.000000657 -0.000000259 9 6 0.000005845 0.000005349 0.000000433 10 1 -0.000001642 0.000002482 0.000001308 11 6 -0.000000998 0.000001413 0.000002690 12 1 0.000000450 0.000000937 0.000003279 13 1 0.000001661 -0.000000793 0.000001171 14 1 0.000001196 0.000001640 0.000001905 15 8 -0.000002721 -0.000007881 -0.000010658 16 8 -0.000004452 0.000004751 -0.000003384 17 1 0.000004425 -0.000002608 0.000008007 18 8 -0.000000380 0.000013890 -0.000002275 19 8 -0.000000373 -0.000000768 0.000003327 20 1 0.000002145 -0.000002517 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014984 RMS 0.000004203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015612 RMS 0.000002841 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 --- 0.00022 0.00114 0.00160 0.00529 0.00696 Eigenvalues --- 0.00836 0.01357 0.02107 0.03561 0.04087 Eigenvalues --- 0.04387 0.04488 0.04706 0.05427 0.05501 Eigenvalues --- 0.05666 0.06277 0.06931 0.07478 0.11140 Eigenvalues --- 0.11997 0.12311 0.12916 0.13320 0.13911 Eigenvalues --- 0.14511 0.15817 0.17128 0.18206 0.18806 Eigenvalues --- 0.19520 0.19921 0.21855 0.25448 0.28180 Eigenvalues --- 0.29116 0.31234 0.31518 0.32303 0.32867 Eigenvalues --- 0.33198 0.33884 0.34107 0.34415 0.34451 Eigenvalues --- 0.34792 0.34976 0.35218 0.35971 0.36355 Eigenvalues --- 0.45595 0.50227 0.50533 0.52707 Angle between quadratic step and forces= 79.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066237 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 0.00000 0.00000 0.00000 0.00000 2.05936 R2 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R3 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R4 2.87203 0.00000 0.00000 0.00001 0.00001 2.87204 R5 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R6 2.89684 0.00000 0.00000 -0.00003 -0.00003 2.89681 R7 2.67542 0.00000 0.00000 -0.00002 -0.00002 2.67540 R8 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 R9 2.80365 -0.00001 0.00000 -0.00004 -0.00004 2.80361 R10 2.72835 0.00001 0.00000 0.00006 0.00006 2.72841 R11 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R12 2.79972 0.00000 0.00000 0.00000 0.00000 2.79972 R13 2.07308 0.00000 0.00000 -0.00001 -0.00001 2.07308 R14 2.06409 0.00000 0.00000 -0.00002 -0.00002 2.06407 R15 2.05897 0.00000 0.00000 0.00001 0.00001 2.05899 R16 2.69145 0.00001 0.00000 0.00001 0.00001 2.69147 R17 1.82844 0.00000 0.00000 -0.00001 -0.00001 1.82843 R18 2.70175 0.00000 0.00000 -0.00001 -0.00001 2.70175 R19 1.81819 0.00000 0.00000 -0.00001 -0.00001 1.81819 A1 1.89492 0.00000 0.00000 -0.00001 -0.00001 1.89491 A2 1.89722 0.00000 0.00000 -0.00001 -0.00001 1.89721 A3 1.93541 0.00000 0.00000 -0.00002 -0.00002 1.93539 A4 1.89378 0.00000 0.00000 -0.00002 -0.00002 1.89376 A5 1.92758 0.00001 0.00000 0.00012 0.00012 1.92771 A6 1.91412 0.00000 0.00000 -0.00007 -0.00007 1.91405 A7 1.92666 0.00000 0.00000 -0.00005 -0.00005 1.92661 A8 1.94956 0.00000 0.00000 0.00000 0.00000 1.94957 A9 1.95645 0.00000 0.00000 0.00004 0.00004 1.95649 A10 1.88224 0.00000 0.00000 0.00002 0.00002 1.88226 A11 1.76890 0.00000 0.00000 0.00001 0.00001 1.76891 A12 1.97029 0.00000 0.00000 -0.00002 -0.00002 1.97027 A13 1.91735 0.00000 0.00000 0.00000 0.00000 1.91734 A14 1.95721 0.00000 0.00000 0.00003 0.00003 1.95724 A15 1.95231 0.00000 0.00000 -0.00001 -0.00001 1.95230 A16 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A17 1.87054 0.00000 0.00000 -0.00004 -0.00004 1.87050 A18 1.84051 0.00000 0.00000 0.00001 0.00001 1.84052 A19 2.06708 0.00000 0.00000 0.00003 0.00003 2.06711 A20 2.11602 0.00000 0.00000 0.00003 0.00003 2.11605 A21 2.08326 0.00000 0.00000 -0.00004 -0.00004 2.08321 A22 1.94042 0.00000 0.00000 0.00001 0.00001 1.94044 A23 1.94422 0.00000 0.00000 0.00000 0.00000 1.94422 A24 1.94842 0.00000 0.00000 -0.00002 -0.00002 1.94839 A25 1.86318 0.00000 0.00000 0.00004 0.00004 1.86322 A26 1.86882 0.00000 0.00000 -0.00004 -0.00004 1.86878 A27 1.89499 0.00000 0.00000 0.00000 0.00000 1.89499 A28 1.90917 0.00000 0.00000 -0.00003 -0.00003 1.90914 A29 1.74360 0.00002 0.00000 0.00007 0.00007 1.74366 A30 1.91538 0.00000 0.00000 -0.00002 -0.00002 1.91536 A31 1.76709 0.00000 0.00000 -0.00002 -0.00002 1.76707 D1 -1.05866 0.00000 0.00000 0.00111 0.00111 -1.05755 D2 1.03549 0.00000 0.00000 0.00110 0.00110 1.03659 D3 -3.01656 0.00000 0.00000 0.00111 0.00111 -3.01546 D4 3.12312 0.00000 0.00000 0.00105 0.00105 3.12417 D5 -1.06592 0.00000 0.00000 0.00105 0.00105 -1.06488 D6 1.16521 0.00000 0.00000 0.00105 0.00105 1.16626 D7 1.03682 0.00000 0.00000 0.00104 0.00104 1.03786 D8 3.13096 0.00000 0.00000 0.00104 0.00104 3.13200 D9 -0.92109 0.00000 0.00000 0.00104 0.00104 -0.92005 D10 0.98287 0.00000 0.00000 0.00013 0.00013 0.98300 D11 -1.16162 0.00000 0.00000 0.00011 0.00011 -1.16151 D12 3.05789 0.00000 0.00000 0.00008 0.00008 3.05796 D13 3.10292 0.00000 0.00000 0.00008 0.00008 3.10300 D14 0.95843 0.00000 0.00000 0.00006 0.00006 0.95850 D15 -1.10525 0.00000 0.00000 0.00003 0.00003 -1.10522 D16 -1.24083 0.00000 0.00000 0.00010 0.00010 -1.24073 D17 2.89787 0.00000 0.00000 0.00008 0.00008 2.89795 D18 0.83419 0.00000 0.00000 0.00005 0.00005 0.83423 D19 -1.12100 0.00000 0.00000 0.00002 0.00002 -1.12098 D20 3.10773 0.00000 0.00000 0.00006 0.00006 3.10779 D21 1.09906 0.00000 0.00000 0.00004 0.00004 1.09910 D22 -0.43074 0.00000 0.00000 0.00036 0.00036 -0.43038 D23 2.90820 0.00000 0.00000 0.00029 0.00029 2.90850 D24 -2.57211 0.00000 0.00000 0.00034 0.00034 -2.57177 D25 0.76683 0.00000 0.00000 0.00028 0.00028 0.76710 D26 1.69809 0.00000 0.00000 0.00038 0.00038 1.69847 D27 -1.24616 0.00000 0.00000 0.00031 0.00031 -1.24584 D28 -1.44580 0.00000 0.00000 -0.00006 -0.00006 -1.44586 D29 0.65673 0.00000 0.00000 -0.00009 -0.00009 0.65664 D30 2.70540 0.00000 0.00000 -0.00010 -0.00010 2.70530 D31 1.40969 0.00000 0.00000 0.00131 0.00131 1.41099 D32 -0.66610 0.00000 0.00000 0.00125 0.00125 -0.66485 D33 -2.78781 0.00000 0.00000 0.00126 0.00126 -2.78655 D34 -1.53277 0.00000 0.00000 0.00124 0.00124 -1.53153 D35 2.67464 0.00000 0.00000 0.00117 0.00117 2.67581 D36 0.55293 0.00000 0.00000 0.00118 0.00118 0.55411 D37 -1.66740 0.00000 0.00000 -0.00005 -0.00005 -1.66745 D38 -1.88301 0.00000 0.00000 -0.00013 -0.00013 -1.88315 Item Value Threshold Converged? 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Job cpu time: 2 days 10 hours 7 minutes 8.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 17:05:02 2017.