Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168354/Gau-92495.inp" -scrdir="/scratch/8168354/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 92507. 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 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-p149.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 -0.10624 -2.49214 1.03531 6 0.75448 -1.81607 1.04635 1 0.71652 -1.23402 1.97136 1 1.66749 -2.41959 1.0388 6 0.71629 -0.89782 -0.17306 1 0.77668 -1.48049 -1.10267 6 -0.51538 0.02569 -0.23438 1 -0.3739 0.75505 -1.04544 6 -1.80363 -0.70612 -0.40722 1 -1.798 -1.7919 -0.46489 6 -3.08349 0.02938 -0.62166 1 -3.29541 0.16818 -1.69711 1 -3.04926 1.02422 -0.16464 1 -3.93769 -0.51597 -0.20195 8 1.926 -0.11481 -0.06025 8 2.12919 0.58875 -1.32451 1 2.98067 0.20034 -1.59645 8 -0.6199 0.80307 0.98886 8 0.17999 2.01325 0.85128 1 1.08732 1.65386 0.92442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0936 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5407 estimate D2E/DX2 ! ! R7 R(5,15) 1.4454 estimate D2E/DX2 ! ! R8 R(7,8) 1.0999 estimate D2E/DX2 ! ! R9 R(7,9) 1.4916 estimate D2E/DX2 ! ! R10 R(7,18) 1.4531 estimate D2E/DX2 ! ! R11 R(9,10) 1.0873 estimate D2E/DX2 ! ! R12 R(9,11) 1.4916 estimate D2E/DX2 ! ! R13 R(11,12) 1.1049 estimate D2E/DX2 ! ! R14 R(11,13) 1.0953 estimate D2E/DX2 ! ! R15 R(11,14) 1.0969 estimate D2E/DX2 ! ! R16 R(15,16) 1.461 estimate D2E/DX2 ! ! R17 R(16,17) 0.9746 estimate D2E/DX2 ! ! R18 R(18,19) 1.4571 estimate D2E/DX2 ! ! R19 R(19,20) 0.9787 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0587 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3801 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.104 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.1647 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7666 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3014 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8161 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.3462 estimate D2E/DX2 ! ! A9 A(2,5,15) 104.0345 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1553 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.8964 estimate D2E/DX2 ! ! A12 A(7,5,15) 110.332 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.905 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.6382 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.1618 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.5468 estimate D2E/DX2 ! ! A17 A(8,7,18) 105.9764 estimate D2E/DX2 ! ! A18 A(9,7,18) 107.3307 estimate D2E/DX2 ! ! A19 A(7,9,10) 119.4449 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.0491 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.2879 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.496 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.1646 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5934 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.3392 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5905 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.4361 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.0427 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.8488 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.9861 estimate D2E/DX2 ! ! A31 A(18,19,20) 101.3549 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.7845 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.0875 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -177.5002 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.7541 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.3739 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 63.0383 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.7815 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.3465 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -57.9342 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 170.8048 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -65.4943 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 54.9766 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -64.4381 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.2628 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 179.7337 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 53.9628 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 177.6637 estimate D2E/DX2 ! ! D18 D(15,5,7,18) -61.8654 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 167.9219 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 50.1696 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -68.9992 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 0.6796 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -173.9161 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 123.4827 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -51.113 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -121.3741 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 64.0302 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 86.8103 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -30.8441 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -148.9938 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 91.9988 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -27.7337 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -148.9289 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -82.6052 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 157.6622 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 36.4671 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -118.0515 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -73.4371 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 -0.106237 -2.492137 1.035312 2 6 0 0.754475 -1.816068 1.046347 3 1 0 0.716517 -1.234017 1.971363 4 1 0 1.667490 -2.419589 1.038799 5 6 0 0.716286 -0.897822 -0.173058 6 1 0 0.776677 -1.480487 -1.102668 7 6 0 -0.515379 0.025691 -0.234379 8 1 0 -0.373895 0.755053 -1.045444 9 6 0 -1.803630 -0.706121 -0.407222 10 1 0 -1.798004 -1.791896 -0.464885 11 6 0 -3.083493 0.029383 -0.621658 12 1 0 -3.295407 0.168179 -1.697112 13 1 0 -3.049261 1.024218 -0.164642 14 1 0 -3.937694 -0.515968 -0.201951 15 8 0 1.925996 -0.114814 -0.060245 16 8 0 2.129194 0.588750 -1.324506 17 1 0 2.980665 0.200341 -1.596453 18 8 0 -0.619895 0.803072 0.988858 19 8 0 0.179990 2.013250 0.851278 20 1 0 1.087319 1.653858 0.924421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094539 0.000000 3 H 1.770870 1.093562 0.000000 4 H 1.775213 1.094482 1.783145 0.000000 5 C 2.162994 1.526952 2.170615 2.165447 0.000000 6 H 2.524665 2.175172 3.084483 2.502267 1.098781 7 C 2.849381 2.577763 2.823071 3.516432 1.540661 8 H 3.865932 3.501353 3.774457 4.311574 2.163688 9 C 2.855153 3.144638 3.505350 4.132266 2.538023 10 H 2.367067 2.966404 3.545328 3.829453 2.684434 11 C 4.238828 4.573612 4.770746 5.597001 3.936911 12 H 4.971341 5.278764 5.614214 6.229936 4.421852 13 H 4.739835 4.899197 4.882953 5.962870 4.227724 14 H 4.485100 5.026426 5.186576 6.048249 4.669708 15 O 3.313892 2.343346 2.615891 2.566459 1.445416 16 O 4.478589 3.646086 4.022547 3.853373 2.352028 17 H 4.868736 4.000777 4.462405 3.941195 2.891267 18 O 3.335327 2.958394 2.626984 3.952236 2.455294 19 O 4.518219 3.877082 3.476664 4.679517 3.132286 20 H 4.315802 3.487985 3.094092 4.116145 2.802356 6 7 8 9 10 6 H 0.000000 7 C 2.166081 0.000000 8 H 2.514902 1.099915 0.000000 9 C 2.782314 1.491648 2.141611 0.000000 10 H 2.670716 2.236489 2.975245 1.087320 0.000000 11 C 4.172768 2.597154 2.836920 1.491643 2.234752 12 H 4.433208 3.144590 3.050299 2.157224 2.757262 13 H 4.668109 2.724422 2.829460 2.145813 3.096173 14 H 4.895598 3.465067 3.876550 2.152330 2.505075 15 O 2.067037 2.451607 2.648921 3.792116 4.104207 16 O 2.481986 2.915335 2.524081 4.240897 4.672184 17 H 2.815416 3.756071 3.444472 5.012527 5.299541 18 O 3.396989 1.453119 2.049684 2.372326 3.199245 19 O 4.047238 2.369088 2.342521 3.593543 4.485965 20 H 3.745625 2.561715 2.612157 3.962368 4.704092 11 12 13 14 15 11 C 0.000000 12 H 1.104886 0.000000 13 H 1.095323 1.772528 0.000000 14 H 1.096914 1.765247 1.778448 0.000000 15 O 5.042912 5.479276 5.105044 5.879104 0.000000 16 O 5.289517 5.453624 5.324595 6.267987 1.461043 17 H 6.144385 6.276962 6.252109 7.093760 1.889864 18 O 3.043299 3.843942 2.698386 3.763733 2.902532 19 O 4.093359 4.687959 3.526803 4.945863 2.899667 20 H 4.735499 5.318643 4.323633 5.588167 2.191152 16 17 18 19 20 16 O 0.000000 17 H 0.974587 0.000000 18 O 3.599316 4.473382 0.000000 19 O 3.250020 4.137850 1.457146 0.000000 20 H 2.697709 3.471639 1.908551 0.978651 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 -0.106237 2.492137 -1.035312 2 6 0 0.754475 1.816068 -1.046347 3 1 0 0.716517 1.234017 -1.971363 4 1 0 1.667490 2.419589 -1.038799 5 6 0 0.716286 0.897822 0.173058 6 1 0 0.776677 1.480487 1.102668 7 6 0 -0.515379 -0.025691 0.234379 8 1 0 -0.373895 -0.755053 1.045444 9 6 0 -1.803630 0.706121 0.407222 10 1 0 -1.798004 1.791896 0.464885 11 6 0 -3.083493 -0.029383 0.621658 12 1 0 -3.295407 -0.168179 1.697112 13 1 0 -3.049261 -1.024218 0.164642 14 1 0 -3.937694 0.515968 0.201951 15 8 0 1.925996 0.114814 0.060245 16 8 0 2.129194 -0.588750 1.324506 17 1 0 2.980665 -0.200341 1.596453 18 8 0 -0.619895 -0.803072 -0.988858 19 8 0 0.179990 -2.013250 -0.851278 20 1 0 1.087319 -1.653858 -0.924421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0156768 1.1184623 0.9694765 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 503.1997161775 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 = 503.1883761952 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-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) = -497.833912684 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33093 -19.32536 -19.30510 -19.29421 -10.35782 Alpha occ. eigenvalues -- -10.34663 -10.31064 -10.29012 -10.28512 -1.23513 Alpha occ. eigenvalues -- -1.20578 -1.03601 -1.00418 -0.88827 -0.85384 Alpha occ. eigenvalues -- -0.79068 -0.71352 -0.67284 -0.63483 -0.61625 Alpha occ. eigenvalues -- -0.58981 -0.57453 -0.54549 -0.52830 -0.52158 Alpha occ. eigenvalues -- -0.50013 -0.49475 -0.48660 -0.47255 -0.45970 Alpha occ. eigenvalues -- -0.45221 -0.43275 -0.41794 -0.38987 -0.36697 Alpha occ. eigenvalues -- -0.34863 -0.28909 Alpha virt. eigenvalues -- 0.02475 0.03184 0.03552 0.04160 0.05013 Alpha virt. eigenvalues -- 0.05584 0.05964 0.06099 0.06560 0.07425 Alpha virt. eigenvalues -- 0.07683 0.08097 0.09788 0.10405 0.11116 Alpha virt. eigenvalues -- 0.11464 0.11832 0.11983 0.12319 0.12467 Alpha virt. eigenvalues -- 0.13358 0.13876 0.14277 0.14854 0.15321 Alpha virt. eigenvalues -- 0.15519 0.15881 0.16320 0.16689 0.17149 Alpha virt. eigenvalues -- 0.17471 0.18843 0.19851 0.20214 0.21373 Alpha virt. eigenvalues -- 0.21530 0.21754 0.22093 0.22467 0.22992 Alpha virt. eigenvalues -- 0.23268 0.24421 0.24467 0.24793 0.25102 Alpha virt. eigenvalues -- 0.25454 0.26251 0.26417 0.26979 0.27682 Alpha virt. eigenvalues -- 0.28412 0.28544 0.29216 0.29688 0.31111 Alpha virt. eigenvalues -- 0.31769 0.31942 0.32232 0.32711 0.33189 Alpha virt. eigenvalues -- 0.33786 0.34306 0.35056 0.35140 0.35758 Alpha virt. eigenvalues -- 0.36090 0.36852 0.37319 0.37430 0.38105 Alpha virt. eigenvalues -- 0.38535 0.38972 0.39373 0.39504 0.40003 Alpha virt. eigenvalues -- 0.41114 0.41333 0.41447 0.41848 0.41992 Alpha virt. eigenvalues -- 0.42934 0.43471 0.43852 0.44015 0.44921 Alpha virt. eigenvalues -- 0.45131 0.45728 0.46345 0.46516 0.47438 Alpha virt. eigenvalues -- 0.47863 0.48378 0.48674 0.48786 0.49552 Alpha virt. eigenvalues -- 0.50221 0.50532 0.51080 0.51756 0.52616 Alpha virt. eigenvalues -- 0.53271 0.53416 0.54035 0.54496 0.54854 Alpha virt. eigenvalues -- 0.55587 0.55770 0.56279 0.56787 0.57432 Alpha virt. eigenvalues -- 0.58333 0.58902 0.59278 0.59958 0.60939 Alpha virt. eigenvalues -- 0.61224 0.62064 0.63175 0.64149 0.64525 Alpha virt. eigenvalues -- 0.65023 0.66626 0.67398 0.68176 0.69360 Alpha virt. eigenvalues -- 0.69725 0.70908 0.72261 0.72594 0.73751 Alpha virt. eigenvalues -- 0.74523 0.74872 0.75758 0.76155 0.76564 Alpha virt. eigenvalues -- 0.77253 0.77548 0.78147 0.79048 0.79829 Alpha virt. eigenvalues -- 0.80181 0.80718 0.81601 0.82233 0.82826 Alpha virt. eigenvalues -- 0.83076 0.84323 0.84504 0.86195 0.86323 Alpha virt. eigenvalues -- 0.86555 0.86736 0.87773 0.88291 0.88746 Alpha virt. eigenvalues -- 0.89680 0.90442 0.91055 0.91688 0.92258 Alpha virt. eigenvalues -- 0.93098 0.93689 0.94017 0.94170 0.94920 Alpha virt. eigenvalues -- 0.95505 0.96253 0.96641 0.97075 0.97809 Alpha virt. eigenvalues -- 0.98676 0.99538 0.99712 1.00350 1.01433 Alpha virt. eigenvalues -- 1.01718 1.02340 1.03101 1.03315 1.03474 Alpha virt. eigenvalues -- 1.03754 1.04786 1.06242 1.06576 1.07340 Alpha virt. eigenvalues -- 1.07601 1.08435 1.08745 1.09229 1.10294 Alpha virt. eigenvalues -- 1.10754 1.11951 1.12318 1.13013 1.13775 Alpha virt. eigenvalues -- 1.14323 1.15151 1.15725 1.15770 1.16908 Alpha virt. eigenvalues -- 1.18112 1.18355 1.18687 1.19147 1.20436 Alpha virt. eigenvalues -- 1.21626 1.22000 1.23027 1.23326 1.24894 Alpha virt. eigenvalues -- 1.25504 1.26197 1.26864 1.27719 1.28063 Alpha virt. eigenvalues -- 1.29311 1.29785 1.30764 1.31390 1.32140 Alpha virt. eigenvalues -- 1.33662 1.34442 1.34839 1.35545 1.36483 Alpha virt. eigenvalues -- 1.37767 1.38433 1.39422 1.40035 1.41408 Alpha virt. eigenvalues -- 1.42164 1.42423 1.43179 1.43716 1.45132 Alpha virt. eigenvalues -- 1.45565 1.46215 1.46572 1.48002 1.49109 Alpha virt. eigenvalues -- 1.49213 1.49836 1.50450 1.51841 1.52718 Alpha virt. eigenvalues -- 1.53763 1.54480 1.54967 1.55658 1.56218 Alpha virt. eigenvalues -- 1.57078 1.57462 1.58314 1.58946 1.60366 Alpha virt. eigenvalues -- 1.60943 1.61521 1.61788 1.62540 1.63037 Alpha virt. eigenvalues -- 1.63750 1.64681 1.65334 1.66282 1.66780 Alpha virt. eigenvalues -- 1.67911 1.68935 1.69115 1.70214 1.70966 Alpha virt. eigenvalues -- 1.72782 1.73255 1.73737 1.74535 1.74761 Alpha virt. eigenvalues -- 1.76337 1.76665 1.77985 1.78459 1.78921 Alpha virt. eigenvalues -- 1.80243 1.80767 1.81692 1.82796 1.83602 Alpha virt. eigenvalues -- 1.84453 1.85439 1.86906 1.87177 1.87594 Alpha virt. eigenvalues -- 1.88210 1.89997 1.91559 1.92698 1.93562 Alpha virt. eigenvalues -- 1.94725 1.95553 1.97153 1.97660 1.98708 Alpha virt. eigenvalues -- 1.99998 2.01040 2.02293 2.03635 2.04392 Alpha virt. eigenvalues -- 2.04750 2.06055 2.06292 2.07820 2.08758 Alpha virt. eigenvalues -- 2.10145 2.11659 2.12134 2.12640 2.13321 Alpha virt. eigenvalues -- 2.14184 2.15086 2.16415 2.17762 2.18184 Alpha virt. eigenvalues -- 2.19161 2.20216 2.22138 2.22484 2.23636 Alpha virt. eigenvalues -- 2.24618 2.26043 2.28001 2.28221 2.30240 Alpha virt. eigenvalues -- 2.30813 2.32049 2.34268 2.35266 2.36552 Alpha virt. eigenvalues -- 2.38434 2.39889 2.41118 2.41678 2.43856 Alpha virt. eigenvalues -- 2.44115 2.45203 2.45845 2.49814 2.50999 Alpha virt. eigenvalues -- 2.51954 2.55306 2.55968 2.57622 2.58661 Alpha virt. eigenvalues -- 2.59600 2.60851 2.62300 2.63005 2.66022 Alpha virt. eigenvalues -- 2.68617 2.69803 2.70448 2.71747 2.74921 Alpha virt. eigenvalues -- 2.76691 2.77309 2.78685 2.80365 2.82072 Alpha virt. eigenvalues -- 2.82927 2.84374 2.86131 2.87243 2.90014 Alpha virt. eigenvalues -- 2.91788 2.93241 2.95403 2.97725 3.00293 Alpha virt. eigenvalues -- 3.00771 3.02926 3.03961 3.05447 3.07111 Alpha virt. eigenvalues -- 3.08553 3.14144 3.14192 3.16314 3.17209 Alpha virt. eigenvalues -- 3.19314 3.21345 3.21864 3.22346 3.23542 Alpha virt. eigenvalues -- 3.26554 3.27056 3.29462 3.30218 3.31499 Alpha virt. eigenvalues -- 3.31975 3.34272 3.37418 3.37850 3.39002 Alpha virt. eigenvalues -- 3.39919 3.42414 3.43585 3.45204 3.47292 Alpha virt. eigenvalues -- 3.47496 3.48049 3.50564 3.50727 3.51632 Alpha virt. eigenvalues -- 3.53387 3.53585 3.55163 3.57297 3.58184 Alpha virt. eigenvalues -- 3.60412 3.62274 3.62586 3.63496 3.64491 Alpha virt. eigenvalues -- 3.65997 3.68203 3.68730 3.70434 3.71699 Alpha virt. eigenvalues -- 3.72620 3.74264 3.75554 3.76208 3.76503 Alpha virt. eigenvalues -- 3.79041 3.79217 3.80579 3.82118 3.82556 Alpha virt. eigenvalues -- 3.84371 3.84999 3.88363 3.89657 3.92965 Alpha virt. eigenvalues -- 3.93284 3.94417 3.95182 3.97307 3.98029 Alpha virt. eigenvalues -- 3.99496 3.99880 4.00597 4.03809 4.04501 Alpha virt. eigenvalues -- 4.05415 4.05734 4.07718 4.08444 4.09642 Alpha virt. eigenvalues -- 4.12468 4.12990 4.14409 4.15720 4.16550 Alpha virt. eigenvalues -- 4.17018 4.18234 4.19672 4.20871 4.21866 Alpha virt. eigenvalues -- 4.24149 4.25829 4.27414 4.29265 4.29541 Alpha virt. eigenvalues -- 4.30109 4.33890 4.35125 4.36301 4.39327 Alpha virt. eigenvalues -- 4.39778 4.41800 4.43005 4.44341 4.45277 Alpha virt. eigenvalues -- 4.46825 4.47659 4.48066 4.49740 4.50714 Alpha virt. eigenvalues -- 4.53241 4.54923 4.55975 4.57049 4.58996 Alpha virt. eigenvalues -- 4.59548 4.61054 4.61838 4.63181 4.65119 Alpha virt. eigenvalues -- 4.65775 4.68226 4.69011 4.71596 4.73368 Alpha virt. eigenvalues -- 4.74938 4.75557 4.77483 4.82888 4.83983 Alpha virt. eigenvalues -- 4.84651 4.86394 4.88582 4.91559 4.91919 Alpha virt. eigenvalues -- 4.93362 4.95191 4.97128 4.98507 4.99207 Alpha virt. eigenvalues -- 5.00415 5.01100 5.02893 5.05115 5.07033 Alpha virt. eigenvalues -- 5.07889 5.09756 5.11486 5.11882 5.14462 Alpha virt. eigenvalues -- 5.16505 5.17817 5.18576 5.19853 5.21029 Alpha virt. eigenvalues -- 5.22964 5.23578 5.23899 5.25031 5.26074 Alpha virt. eigenvalues -- 5.29038 5.31458 5.31598 5.35606 5.39646 Alpha virt. eigenvalues -- 5.40955 5.43092 5.45462 5.47307 5.51140 Alpha virt. eigenvalues -- 5.51531 5.59327 5.61044 5.62815 5.65193 Alpha virt. eigenvalues -- 5.67564 5.71430 5.76032 5.79183 5.79801 Alpha virt. eigenvalues -- 5.85853 5.90479 5.92294 5.93182 5.96668 Alpha virt. eigenvalues -- 5.97831 5.99455 6.04940 6.07715 6.13131 Alpha virt. eigenvalues -- 6.13701 6.27119 6.29470 6.34497 6.36848 Alpha virt. eigenvalues -- 6.41160 6.41906 6.43559 6.47716 6.50450 Alpha virt. eigenvalues -- 6.51949 6.52115 6.54554 6.54801 6.57167 Alpha virt. eigenvalues -- 6.58843 6.63648 6.64308 6.73313 6.73775 Alpha virt. eigenvalues -- 6.75679 6.76907 6.78285 6.80452 6.83719 Alpha virt. eigenvalues -- 6.85738 6.90153 6.92621 6.93226 6.96434 Alpha virt. eigenvalues -- 6.97708 6.98496 7.02453 7.04212 7.05414 Alpha virt. eigenvalues -- 7.07015 7.09086 7.12470 7.15388 7.18148 Alpha virt. eigenvalues -- 7.22411 7.25794 7.32110 7.36968 7.42770 Alpha virt. eigenvalues -- 7.47279 7.53878 7.65442 7.66959 7.71087 Alpha virt. eigenvalues -- 7.78667 7.82542 8.11562 8.13587 8.30527 Alpha virt. eigenvalues -- 8.33382 14.81099 14.91770 15.33543 15.44588 Alpha virt. eigenvalues -- 16.08408 16.96026 17.64454 18.03272 19.15501 Beta occ. eigenvalues -- -19.33093 -19.32534 -19.30392 -19.29397 -10.35777 Beta occ. eigenvalues -- -10.34745 -10.29963 -10.29010 -10.28578 -1.23503 Beta occ. eigenvalues -- -1.20387 -1.03569 -1.00097 -0.87487 -0.84741 Beta occ. eigenvalues -- -0.78852 -0.70518 -0.66003 -0.63392 -0.61239 Beta occ. eigenvalues -- -0.58692 -0.57201 -0.54145 -0.52218 -0.52097 Beta occ. eigenvalues -- -0.49070 -0.48758 -0.48547 -0.46805 -0.45839 Beta occ. eigenvalues -- -0.45027 -0.42838 -0.41661 -0.38945 -0.36574 Beta occ. eigenvalues -- -0.34597 Beta virt. eigenvalues -- -0.00184 0.02569 0.03365 0.03796 0.04387 Beta virt. eigenvalues -- 0.05303 0.05761 0.06153 0.06315 0.06687 Beta virt. eigenvalues -- 0.07571 0.07857 0.08255 0.09984 0.10628 Beta virt. eigenvalues -- 0.11380 0.11662 0.11996 0.12347 0.12431 Beta virt. eigenvalues -- 0.12934 0.13534 0.14038 0.14385 0.15083 Beta virt. eigenvalues -- 0.15395 0.15763 0.16026 0.16479 0.16877 Beta virt. eigenvalues -- 0.17259 0.17784 0.18934 0.19916 0.20383 Beta virt. eigenvalues -- 0.21517 0.21744 0.21918 0.22123 0.22608 Beta virt. eigenvalues -- 0.23212 0.23453 0.24538 0.24721 0.24922 Beta virt. eigenvalues -- 0.25271 0.25722 0.26458 0.26631 0.27122 Beta virt. eigenvalues -- 0.27818 0.28630 0.28757 0.29356 0.29837 Beta virt. eigenvalues -- 0.31334 0.31821 0.32035 0.32414 0.32774 Beta virt. eigenvalues -- 0.33304 0.33975 0.34703 0.35213 0.35231 Beta virt. eigenvalues -- 0.35965 0.36200 0.36937 0.37450 0.37827 Beta virt. eigenvalues -- 0.38215 0.38685 0.39097 0.39447 0.39806 Beta virt. eigenvalues -- 0.40167 0.41285 0.41474 0.41570 0.41932 Beta virt. eigenvalues -- 0.42079 0.43183 0.43584 0.43961 0.44199 Beta virt. eigenvalues -- 0.45054 0.45230 0.46022 0.46438 0.46749 Beta virt. eigenvalues -- 0.47644 0.47987 0.48539 0.48770 0.48821 Beta virt. eigenvalues -- 0.49561 0.50314 0.50765 0.51210 0.51856 Beta virt. eigenvalues -- 0.52732 0.53383 0.53462 0.54162 0.54507 Beta virt. eigenvalues -- 0.54855 0.55714 0.55844 0.56336 0.56795 Beta virt. eigenvalues -- 0.57575 0.58478 0.58962 0.59339 0.60034 Beta virt. eigenvalues -- 0.61062 0.61257 0.62059 0.63271 0.64194 Beta virt. eigenvalues -- 0.64546 0.65072 0.66707 0.67400 0.68211 Beta virt. eigenvalues -- 0.69452 0.69725 0.71062 0.72261 0.72678 Beta virt. eigenvalues -- 0.73816 0.74573 0.74900 0.75813 0.76253 Beta virt. eigenvalues -- 0.76600 0.77363 0.77690 0.78183 0.79027 Beta virt. eigenvalues -- 0.79933 0.80552 0.80840 0.81574 0.82364 Beta virt. eigenvalues -- 0.83057 0.83088 0.84328 0.84697 0.86281 Beta virt. eigenvalues -- 0.86323 0.86608 0.86773 0.87824 0.88290 Beta virt. eigenvalues -- 0.88830 0.89860 0.90503 0.91112 0.91757 Beta virt. eigenvalues -- 0.92349 0.93123 0.93779 0.94136 0.94385 Beta virt. eigenvalues -- 0.94933 0.95590 0.96296 0.96696 0.97116 Beta virt. eigenvalues -- 0.97867 0.98693 0.99492 0.99781 1.00449 Beta virt. eigenvalues -- 1.01468 1.01728 1.02547 1.03109 1.03316 Beta virt. eigenvalues -- 1.03494 1.03815 1.04809 1.06300 1.06552 Beta virt. eigenvalues -- 1.07407 1.07634 1.08442 1.08742 1.09418 Beta virt. eigenvalues -- 1.10367 1.10788 1.12076 1.12384 1.13039 Beta virt. eigenvalues -- 1.13836 1.14340 1.15249 1.15741 1.15831 Beta virt. eigenvalues -- 1.16912 1.18065 1.18339 1.18643 1.19172 Beta virt. eigenvalues -- 1.20497 1.21634 1.21988 1.23104 1.23341 Beta virt. eigenvalues -- 1.24848 1.25563 1.26156 1.26897 1.27857 Beta virt. eigenvalues -- 1.28127 1.29280 1.29808 1.30823 1.31366 Beta virt. eigenvalues -- 1.32151 1.33680 1.34452 1.34879 1.35582 Beta virt. eigenvalues -- 1.36463 1.37815 1.38466 1.39599 1.39997 Beta virt. eigenvalues -- 1.41479 1.42241 1.42556 1.43214 1.43753 Beta virt. eigenvalues -- 1.45171 1.45656 1.46465 1.46550 1.48047 Beta virt. eigenvalues -- 1.49201 1.49262 1.49972 1.50721 1.51974 Beta virt. eigenvalues -- 1.52822 1.53925 1.54571 1.55112 1.55685 Beta virt. eigenvalues -- 1.56368 1.57076 1.57540 1.58394 1.59037 Beta virt. eigenvalues -- 1.60429 1.61098 1.61606 1.61909 1.62785 Beta virt. eigenvalues -- 1.63111 1.64005 1.64788 1.65427 1.66346 Beta virt. eigenvalues -- 1.66903 1.68033 1.69094 1.69226 1.70424 Beta virt. eigenvalues -- 1.71208 1.72879 1.73374 1.73835 1.74600 Beta virt. eigenvalues -- 1.74904 1.76508 1.76770 1.78023 1.78524 Beta virt. eigenvalues -- 1.79070 1.80258 1.80798 1.81898 1.83205 Beta virt. eigenvalues -- 1.83698 1.84595 1.85631 1.87058 1.87349 Beta virt. eigenvalues -- 1.87762 1.88342 1.90412 1.91690 1.92833 Beta virt. eigenvalues -- 1.93707 1.94800 1.95755 1.97495 1.97982 Beta virt. eigenvalues -- 1.98853 2.00219 2.01417 2.02676 2.03833 Beta virt. eigenvalues -- 2.04508 2.04995 2.06209 2.06514 2.07879 Beta virt. eigenvalues -- 2.08863 2.10416 2.11758 2.12298 2.12739 Beta virt. eigenvalues -- 2.13543 2.14202 2.15367 2.16522 2.17858 Beta virt. eigenvalues -- 2.18223 2.19306 2.20288 2.22329 2.22587 Beta virt. eigenvalues -- 2.23835 2.24664 2.26130 2.28131 2.28430 Beta virt. eigenvalues -- 2.30264 2.31047 2.32174 2.34382 2.35339 Beta virt. eigenvalues -- 2.36672 2.38531 2.40068 2.41291 2.41805 Beta virt. eigenvalues -- 2.44137 2.44280 2.45389 2.45941 2.49885 Beta virt. eigenvalues -- 2.51095 2.52115 2.55412 2.56201 2.57769 Beta virt. eigenvalues -- 2.58806 2.59837 2.61048 2.62333 2.63173 Beta virt. eigenvalues -- 2.66120 2.68889 2.69901 2.70535 2.71907 Beta virt. eigenvalues -- 2.75076 2.76737 2.77507 2.78916 2.80662 Beta virt. eigenvalues -- 2.82322 2.83060 2.84801 2.86205 2.87515 Beta virt. eigenvalues -- 2.90127 2.92019 2.93424 2.95631 2.97834 Beta virt. eigenvalues -- 3.00403 3.00907 3.03205 3.04354 3.05929 Beta virt. eigenvalues -- 3.07400 3.08778 3.14338 3.15001 3.16871 Beta virt. eigenvalues -- 3.17614 3.20611 3.21500 3.22391 3.22837 Beta virt. eigenvalues -- 3.24143 3.26792 3.27435 3.29928 3.30652 Beta virt. eigenvalues -- 3.31958 3.32425 3.34450 3.37633 3.38412 Beta virt. eigenvalues -- 3.39301 3.40567 3.43286 3.44045 3.45707 Beta virt. eigenvalues -- 3.47650 3.48002 3.48247 3.50991 3.51350 Beta virt. eigenvalues -- 3.51811 3.53836 3.54575 3.55645 3.57844 Beta virt. eigenvalues -- 3.58733 3.60511 3.62715 3.63264 3.63935 Beta virt. eigenvalues -- 3.65146 3.66706 3.68556 3.69099 3.70778 Beta virt. eigenvalues -- 3.72039 3.73407 3.74733 3.75898 3.76529 Beta virt. eigenvalues -- 3.77321 3.79502 3.79970 3.81223 3.82483 Beta virt. eigenvalues -- 3.82945 3.84814 3.85291 3.88641 3.90099 Beta virt. eigenvalues -- 3.93543 3.93560 3.95146 3.95289 3.97805 Beta virt. eigenvalues -- 3.98409 3.99720 4.00295 4.01169 4.04067 Beta virt. eigenvalues -- 4.04709 4.05555 4.05916 4.08549 4.08705 Beta virt. eigenvalues -- 4.09884 4.12925 4.13352 4.14602 4.15947 Beta virt. eigenvalues -- 4.16807 4.17587 4.18406 4.19803 4.21087 Beta virt. eigenvalues -- 4.22443 4.24670 4.25954 4.27653 4.29638 Beta virt. eigenvalues -- 4.29779 4.30480 4.34270 4.35641 4.36641 Beta virt. eigenvalues -- 4.39448 4.40061 4.42374 4.43169 4.44943 Beta virt. eigenvalues -- 4.45546 4.47133 4.48021 4.48395 4.49903 Beta virt. eigenvalues -- 4.50903 4.53678 4.55250 4.56296 4.57406 Beta virt. eigenvalues -- 4.59217 4.59713 4.61281 4.62163 4.63537 Beta virt. eigenvalues -- 4.65260 4.65987 4.68330 4.69181 4.71797 Beta virt. eigenvalues -- 4.73698 4.75084 4.75716 4.77678 4.82991 Beta virt. eigenvalues -- 4.84241 4.84808 4.86722 4.88851 4.92006 Beta virt. eigenvalues -- 4.92183 4.93591 4.95633 4.97270 4.98719 Beta virt. eigenvalues -- 4.99499 5.00586 5.01599 5.03105 5.05419 Beta virt. eigenvalues -- 5.07567 5.08023 5.09968 5.11767 5.12075 Beta virt. eigenvalues -- 5.14702 5.16715 5.18159 5.18697 5.20070 Beta virt. eigenvalues -- 5.21259 5.23285 5.23855 5.24110 5.25199 Beta virt. eigenvalues -- 5.26187 5.29279 5.31690 5.31781 5.35792 Beta virt. eigenvalues -- 5.40048 5.41208 5.43375 5.45690 5.47396 Beta virt. eigenvalues -- 5.51438 5.51656 5.59504 5.61158 5.63008 Beta virt. eigenvalues -- 5.65339 5.67694 5.71661 5.76344 5.79697 Beta virt. eigenvalues -- 5.80224 5.85946 5.90724 5.92427 5.93229 Beta virt. eigenvalues -- 5.96904 5.97985 5.99748 6.05356 6.07797 Beta virt. eigenvalues -- 6.13164 6.13812 6.27141 6.29730 6.34506 Beta virt. eigenvalues -- 6.37113 6.41216 6.41951 6.43629 6.47830 Beta virt. eigenvalues -- 6.50536 6.52157 6.52217 6.54628 6.54852 Beta virt. eigenvalues -- 6.57201 6.58878 6.63685 6.64412 6.73350 Beta virt. eigenvalues -- 6.73879 6.75807 6.76952 6.78296 6.80558 Beta virt. eigenvalues -- 6.83734 6.85746 6.90235 6.92719 6.93244 Beta virt. eigenvalues -- 6.96470 6.97731 6.98545 7.02538 7.04323 Beta virt. eigenvalues -- 7.05502 7.07034 7.09210 7.12546 7.15482 Beta virt. eigenvalues -- 7.18205 7.22434 7.25856 7.32125 7.37128 Beta virt. eigenvalues -- 7.43044 7.47303 7.53885 7.65566 7.66983 Beta virt. eigenvalues -- 7.71206 7.78800 7.82616 8.11664 8.13624 Beta virt. eigenvalues -- 8.30531 8.33485 14.81239 14.91872 15.33559 Beta virt. eigenvalues -- 15.44824 16.09754 16.96092 17.64467 18.03331 Beta virt. eigenvalues -- 19.15818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364915 0.345510 -0.001377 -0.019205 -0.003620 0.003262 2 C 0.345510 6.133713 0.402602 0.436244 -0.119566 -0.112822 3 H -0.001377 0.402602 0.377422 0.004513 0.001063 -0.009276 4 H -0.019205 0.436244 0.004513 0.396976 -0.021997 -0.025280 5 C -0.003620 -0.119566 0.001063 -0.021997 5.686982 0.308504 6 H 0.003262 -0.112822 -0.009276 -0.025280 0.308504 0.590503 7 C 0.006751 0.012362 -0.039735 -0.022777 -0.038094 -0.006387 8 H 0.008050 0.042171 0.007417 -0.002110 -0.076593 -0.022143 9 C -0.003422 -0.067581 -0.015893 0.004436 -0.010123 -0.022794 10 H 0.001763 -0.022372 0.000146 0.000369 -0.006907 -0.016131 11 C -0.001310 -0.014423 0.000224 -0.000598 -0.017561 0.004015 12 H -0.000448 0.000201 0.000104 0.000122 0.003275 0.001195 13 H -0.000037 -0.000475 0.000061 -0.000059 0.003005 0.000865 14 H -0.000278 -0.000528 -0.000114 0.000020 0.002824 0.000175 15 O -0.006929 0.018989 0.001166 0.018871 0.001543 -0.152750 16 O -0.000583 -0.006927 -0.002087 -0.000594 -0.107077 0.022918 17 H 0.000711 -0.002310 -0.000213 -0.000941 -0.007708 0.016323 18 O 0.000693 0.012021 0.011874 0.005172 0.033387 -0.002254 19 O 0.000353 -0.008932 0.000706 -0.001044 -0.003126 -0.000790 20 H -0.000626 0.007048 0.000120 0.001439 -0.039435 -0.000409 7 8 9 10 11 12 1 H 0.006751 0.008050 -0.003422 0.001763 -0.001310 -0.000448 2 C 0.012362 0.042171 -0.067581 -0.022372 -0.014423 0.000201 3 H -0.039735 0.007417 -0.015893 0.000146 0.000224 0.000104 4 H -0.022777 -0.002110 0.004436 0.000369 -0.000598 0.000122 5 C -0.038094 -0.076593 -0.010123 -0.006907 -0.017561 0.003275 6 H -0.006387 -0.022143 -0.022794 -0.016131 0.004015 0.001195 7 C 5.809109 0.361333 -0.791002 -0.092585 0.046532 -0.001707 8 H 0.361333 0.844290 -0.340450 -0.011676 -0.007240 -0.006015 9 C -0.791002 -0.340450 7.876249 0.238482 -0.161151 -0.009235 10 H -0.092585 -0.011676 0.238482 0.633130 -0.059811 -0.007947 11 C 0.046532 -0.007240 -0.161151 -0.059811 5.954122 0.383595 12 H -0.001707 -0.006015 -0.009235 -0.007947 0.383595 0.349852 13 H -0.004932 -0.008076 0.023430 0.000258 0.366603 0.003736 14 H -0.003942 -0.002155 -0.026603 -0.034832 0.428964 0.011411 15 O -0.035012 0.011342 0.022476 0.005386 0.001144 -0.000344 16 O 0.064877 -0.047484 -0.013358 -0.001285 -0.000618 -0.000039 17 H 0.007686 0.006554 -0.001526 -0.000289 -0.000229 -0.000015 18 O -0.052759 -0.121243 -0.009349 0.007358 0.032701 0.001169 19 O -0.065766 -0.021387 0.028614 -0.001093 -0.001502 0.000894 20 H -0.006425 -0.011519 0.019545 -0.000004 -0.000747 0.000044 13 14 15 16 17 18 1 H -0.000037 -0.000278 -0.006929 -0.000583 0.000711 0.000693 2 C -0.000475 -0.000528 0.018989 -0.006927 -0.002310 0.012021 3 H 0.000061 -0.000114 0.001166 -0.002087 -0.000213 0.011874 4 H -0.000059 0.000020 0.018871 -0.000594 -0.000941 0.005172 5 C 0.003005 0.002824 0.001543 -0.107077 -0.007708 0.033387 6 H 0.000865 0.000175 -0.152750 0.022918 0.016323 -0.002254 7 C -0.004932 -0.003942 -0.035012 0.064877 0.007686 -0.052759 8 H -0.008076 -0.002155 0.011342 -0.047484 0.006554 -0.121243 9 C 0.023430 -0.026603 0.022476 -0.013358 -0.001526 -0.009349 10 H 0.000258 -0.034832 0.005386 -0.001285 -0.000289 0.007358 11 C 0.366603 0.428964 0.001144 -0.000618 -0.000229 0.032701 12 H 0.003736 0.011411 -0.000344 -0.000039 -0.000015 0.001169 13 H 0.338184 -0.001049 -0.000350 -0.000360 -0.000045 0.003470 14 H -0.001049 0.381558 -0.000412 0.000191 0.000003 0.006574 15 O -0.000350 -0.000412 8.755300 -0.131131 0.005208 -0.010148 16 O -0.000360 0.000191 -0.131131 8.325964 0.178330 -0.003863 17 H -0.000045 0.000003 0.005208 0.178330 0.638236 0.000676 18 O 0.003470 0.006574 -0.010148 -0.003863 0.000676 8.719244 19 O 0.000568 -0.000642 0.001352 0.004968 -0.001138 -0.197705 20 H -0.000448 0.000056 0.007136 0.007929 -0.001734 0.032501 19 20 1 H 0.000353 -0.000626 2 C -0.008932 0.007048 3 H 0.000706 0.000120 4 H -0.001044 0.001439 5 C -0.003126 -0.039435 6 H -0.000790 -0.000409 7 C -0.065766 -0.006425 8 H -0.021387 -0.011519 9 C 0.028614 0.019545 10 H -0.001093 -0.000004 11 C -0.001502 -0.000747 12 H 0.000894 0.000044 13 H 0.000568 -0.000448 14 H -0.000642 0.000056 15 O 0.001352 0.007136 16 O 0.004968 0.007929 17 H -0.001138 -0.001734 18 O -0.197705 0.032501 19 O 8.503523 0.184403 20 H 0.184403 0.550847 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002370 0.003619 0.000328 -0.000392 -0.000674 -0.002338 2 C 0.003619 0.027290 -0.001827 -0.001588 -0.010041 -0.010068 3 H 0.000328 -0.001827 -0.005562 0.001579 0.000113 -0.000887 4 H -0.000392 -0.001588 0.001579 -0.001125 -0.000056 0.001218 5 C -0.000674 -0.010041 0.000113 -0.000056 0.020031 -0.001489 6 H -0.002338 -0.010068 -0.000887 0.001218 -0.001489 0.003730 7 C -0.000389 0.008773 0.000734 -0.000516 -0.002526 0.003345 8 H 0.000186 0.001033 0.000252 0.000072 -0.004250 -0.000975 9 C -0.005098 -0.015165 0.003010 0.000969 0.009457 0.006796 10 H -0.001894 -0.002506 -0.000196 0.000023 0.002609 0.000688 11 C 0.000451 -0.001211 -0.000465 -0.000025 -0.003220 -0.000920 12 H -0.000255 -0.000197 -0.000028 0.000023 -0.000064 0.000269 13 H -0.000076 -0.000337 -0.000005 -0.000001 -0.000531 0.000095 14 H 0.000331 0.000207 0.000020 -0.000022 -0.000095 -0.000234 15 O -0.000578 -0.000290 0.000225 0.000143 0.000928 0.001400 16 O 0.000022 -0.000300 0.000064 -0.000121 0.000622 0.000198 17 H 0.000060 0.000302 0.000010 -0.000020 -0.000212 -0.000342 18 O 0.000996 0.004979 -0.001246 0.000249 0.008100 -0.002560 19 O -0.000397 -0.002493 0.000320 -0.000002 -0.000578 0.000815 20 H -0.000069 -0.000306 0.000104 -0.000022 0.001330 0.000249 7 8 9 10 11 12 1 H -0.000389 0.000186 -0.005098 -0.001894 0.000451 -0.000255 2 C 0.008773 0.001033 -0.015165 -0.002506 -0.001211 -0.000197 3 H 0.000734 0.000252 0.003010 -0.000196 -0.000465 -0.000028 4 H -0.000516 0.000072 0.000969 0.000023 -0.000025 0.000023 5 C -0.002526 -0.004250 0.009457 0.002609 -0.003220 -0.000064 6 H 0.003345 -0.000975 0.006796 0.000688 -0.000920 0.000269 7 C -0.098125 0.032492 -0.039706 0.015544 0.021799 0.001741 8 H 0.032492 0.062672 -0.039880 -0.001152 0.005953 0.000057 9 C -0.039706 -0.039880 1.316664 -0.045966 -0.078113 -0.013187 10 H 0.015544 -0.001152 -0.045966 -0.086811 0.005931 0.002049 11 C 0.021799 0.005953 -0.078113 0.005931 -0.037593 0.020812 12 H 0.001741 0.000057 -0.013187 0.002049 0.020812 0.038214 13 H 0.002571 0.000363 -0.010244 0.000286 0.007116 -0.000072 14 H 0.001067 0.000198 0.003970 -0.000777 0.002811 -0.004528 15 O 0.001026 -0.001129 -0.000373 -0.000332 0.000462 0.000050 16 O 0.000099 -0.001954 -0.000189 -0.000039 -0.000085 -0.000024 17 H -0.000180 -0.000045 0.000163 -0.000033 -0.000039 -0.000013 18 O -0.018700 -0.018943 -0.015974 -0.001232 -0.002434 -0.000324 19 O 0.007624 0.003181 0.002981 0.000669 0.000094 0.000144 20 H -0.000850 -0.000793 0.000154 0.000048 0.000042 0.000013 13 14 15 16 17 18 1 H -0.000076 0.000331 -0.000578 0.000022 0.000060 0.000996 2 C -0.000337 0.000207 -0.000290 -0.000300 0.000302 0.004979 3 H -0.000005 0.000020 0.000225 0.000064 0.000010 -0.001246 4 H -0.000001 -0.000022 0.000143 -0.000121 -0.000020 0.000249 5 C -0.000531 -0.000095 0.000928 0.000622 -0.000212 0.008100 6 H 0.000095 -0.000234 0.001400 0.000198 -0.000342 -0.002560 7 C 0.002571 0.001067 0.001026 0.000099 -0.000180 -0.018700 8 H 0.000363 0.000198 -0.001129 -0.001954 -0.000045 -0.018943 9 C -0.010244 0.003970 -0.000373 -0.000189 0.000163 -0.015974 10 H 0.000286 -0.000777 -0.000332 -0.000039 -0.000033 -0.001232 11 C 0.007116 0.002811 0.000462 -0.000085 -0.000039 -0.002434 12 H -0.000072 -0.004528 0.000050 -0.000024 -0.000013 -0.000324 13 H -0.002921 0.003844 0.000045 -0.000005 -0.000005 0.000230 14 H 0.003844 0.012123 0.000006 0.000003 0.000005 0.000038 15 O 0.000045 0.000006 -0.000410 0.000029 -0.000209 -0.000375 16 O -0.000005 0.000003 0.000029 0.000327 0.000682 0.000346 17 H -0.000005 0.000005 -0.000209 0.000682 -0.000222 0.000150 18 O 0.000230 0.000038 -0.000375 0.000346 0.000150 0.081939 19 O 0.000297 -0.000144 0.000061 -0.000219 -0.000055 -0.009700 20 H 0.000041 -0.000011 0.000017 0.000023 -0.000003 0.000567 19 20 1 H -0.000397 -0.000069 2 C -0.002493 -0.000306 3 H 0.000320 0.000104 4 H -0.000002 -0.000022 5 C -0.000578 0.001330 6 H 0.000815 0.000249 7 C 0.007624 -0.000850 8 H 0.003181 -0.000793 9 C 0.002981 0.000154 10 H 0.000669 0.000048 11 C 0.000094 0.000042 12 H 0.000144 0.000013 13 H 0.000297 0.000041 14 H -0.000144 -0.000011 15 O 0.000061 0.000017 16 O -0.000219 0.000023 17 H -0.000055 -0.000003 18 O -0.009700 0.000567 19 O 0.012692 0.000236 20 H 0.000236 0.000113 Mulliken charges and spin densities: 1 2 1 H 0.305828 -0.003799 2 C -1.054927 -0.000125 3 H 0.261276 -0.003459 4 H 0.226441 0.000386 5 C 0.411224 0.019454 6 H 0.423276 -0.001012 7 C 0.852470 -0.064177 8 H 0.396935 0.037337 9 C -0.740744 1.080268 10 H 0.368040 -0.113092 11 C -0.952709 -0.058635 12 H 0.270151 0.044680 13 H 0.275650 0.000689 14 H 0.238778 0.018810 15 O -0.512840 0.000693 16 O -0.289771 -0.000524 17 H 0.162421 -0.000007 18 O -0.469519 0.026106 19 O -0.422258 0.015526 20 H 0.250277 0.000883 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.261382 -0.006997 5 C 0.834500 0.018442 7 C 1.249406 -0.026841 9 C -0.372704 0.967176 11 C -0.168130 0.005544 15 O -0.512840 0.000693 16 O -0.127350 -0.000531 18 O -0.469519 0.026106 19 O -0.171981 0.016409 Electronic spatial extent (au): = 1373.9695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0631 Y= 3.1452 Z= 1.9456 Tot= 3.8481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6765 YY= -57.0069 ZZ= -55.0693 XY= -0.5418 XZ= 0.7091 YZ= -1.1510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2411 YY= -4.0893 ZZ= -2.1517 XY= -0.5418 XZ= 0.7091 YZ= -1.1510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6200 YYY= 1.7391 ZZZ= 3.6015 XYY= 7.3384 XXY= -3.3861 XXZ= 15.3175 XZZ= 15.4358 YZZ= -1.2702 YYZ= 1.3809 XYZ= 4.3165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.3329 YYYY= -481.4388 ZZZZ= -279.7370 XXXY= -8.4485 XXXZ= 68.2626 YYYX= -7.9617 YYYZ= -0.4991 ZZZX= 23.0442 ZZZY= 2.0149 XXYY= -234.8857 XXZZ= -184.9188 YYZZ= -131.1080 XXYZ= 5.6933 YYXZ= -0.7171 ZZXY= -0.4127 N-N= 5.031883761952D+02 E-N=-2.173667720495D+03 KE= 4.946529341167D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00029 1.31792 0.47027 0.43961 2 C(13) 0.00124 1.39847 0.49901 0.46648 3 H(1) 0.00001 0.04626 0.01651 0.01543 4 H(1) 0.00018 0.78606 0.28048 0.26220 5 C(13) -0.00050 -0.55850 -0.19929 -0.18630 6 H(1) 0.00053 2.35974 0.84201 0.78712 7 C(13) -0.02436 -27.37997 -9.76985 -9.13297 8 H(1) 0.01752 78.31552 27.94493 26.12325 9 C(13) 0.03065 34.45453 12.29423 11.49279 10 H(1) -0.01376 -61.52396 -21.95328 -20.52218 11 C(13) -0.02538 -28.53065 -10.18044 -9.51680 12 H(1) 0.02855 127.62088 45.53830 42.56974 13 H(1) 0.00556 24.86609 8.87284 8.29444 14 H(1) 0.00863 38.55628 13.75784 12.86099 15 O(17) 0.00014 -0.08286 -0.02957 -0.02764 16 O(17) 0.00304 -1.83986 -0.65651 -0.61371 17 H(1) 0.00012 0.55360 0.19754 0.18466 18 O(17) 0.08264 -50.09504 -17.87515 -16.70991 19 O(17) -0.00189 1.14831 0.40974 0.38303 20 H(1) -0.00009 -0.42370 -0.15119 -0.14133 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001533 0.001286 -0.002819 2 Atom 0.006222 -0.003089 -0.003133 3 Atom 0.002254 -0.002798 0.000544 4 Atom 0.002116 -0.000812 -0.001304 5 Atom 0.013241 -0.008718 -0.004523 6 Atom 0.008948 -0.004531 -0.004417 7 Atom 0.005367 0.011989 -0.017356 8 Atom 0.002745 0.000848 -0.003593 9 Atom -0.516463 -0.548072 1.064535 10 Atom -0.071803 0.070947 0.000856 11 Atom 0.000595 -0.010862 0.010267 12 Atom 0.003863 -0.005397 0.001533 13 Atom 0.000147 0.008512 -0.008659 14 Atom 0.016815 -0.007734 -0.009081 15 Atom -0.001293 0.002338 -0.001045 16 Atom 0.004077 -0.001958 -0.002119 17 Atom 0.002079 -0.001084 -0.000995 18 Atom -0.089884 -0.054689 0.144573 19 Atom -0.002874 0.030561 -0.027688 20 Atom 0.002825 0.000158 -0.002983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006645 -0.004344 -0.004591 2 Atom 0.002681 -0.003268 -0.001698 3 Atom 0.001250 -0.004655 -0.000914 4 Atom 0.002136 -0.001513 -0.000886 5 Atom 0.003369 0.000908 0.002029 6 Atom 0.004593 0.002344 0.001435 7 Atom -0.014376 -0.001203 0.002969 8 Atom -0.012723 0.002859 -0.004098 9 Atom -0.009511 0.248114 -0.062296 10 Atom -0.001619 0.011792 0.007698 11 Atom 0.009976 -0.001521 -0.004084 12 Atom 0.007856 -0.009683 -0.005168 13 Atom 0.011127 0.001554 0.000610 14 Atom 0.001563 0.000832 0.000927 15 Atom -0.003567 -0.001756 0.002644 16 Atom -0.001364 0.000875 -0.000300 17 Atom -0.000447 0.000794 -0.000078 18 Atom -0.000346 -0.004596 0.037462 19 Atom -0.036149 -0.010249 0.015552 20 Atom -0.002081 -0.002072 0.001416 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -3.093 -1.104 -1.032 0.0283 0.5249 0.8507 1 H(1) Bbb -0.0052 -2.751 -0.982 -0.918 0.7641 -0.5600 0.3201 Bcc 0.0110 5.844 2.085 1.949 0.6444 0.6410 -0.4170 Baa -0.0048 -0.650 -0.232 -0.217 0.0743 0.6329 0.7707 2 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.3985 0.7273 -0.5588 Bcc 0.0081 1.086 0.388 0.362 0.9141 0.2656 -0.3062 Baa -0.0034 -1.795 -0.640 -0.599 0.6477 -0.2953 0.7024 3 H(1) Bbb -0.0030 -1.615 -0.576 -0.539 0.0695 0.9409 0.3315 Bcc 0.0064 3.410 1.217 1.138 0.7587 0.1658 -0.6299 Baa -0.0020 -1.065 -0.380 -0.355 -0.1957 0.7891 0.5823 4 H(1) Bbb -0.0018 -0.983 -0.351 -0.328 0.5137 -0.4233 0.7463 Bcc 0.0038 2.048 0.731 0.683 0.8354 0.4452 -0.3225 Baa -0.0099 -1.326 -0.473 -0.442 -0.1231 0.9349 -0.3330 5 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 -0.1125 0.3202 0.9406 Bcc 0.0138 1.855 0.662 0.619 0.9860 0.1533 0.0657 Baa -0.0063 -3.346 -1.194 -1.116 -0.1997 0.8809 -0.4292 6 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 -0.2792 0.3687 0.8866 Bcc 0.0108 5.778 2.062 1.927 0.9392 0.2969 0.1723 Baa -0.0177 -2.369 -0.845 -0.790 -0.0146 -0.1067 0.9942 7 C(13) Bbb -0.0060 -0.806 -0.287 -0.269 0.7851 0.6145 0.0775 Bcc 0.0237 3.175 1.133 1.059 -0.6192 0.7817 0.0747 Baa -0.0111 -5.939 -2.119 -1.981 0.6494 0.7438 0.1581 8 H(1) Bbb -0.0047 -2.484 -0.886 -0.829 -0.2875 0.0477 0.9566 Bcc 0.0158 8.424 3.006 2.810 0.7040 -0.6667 0.2448 Baa -0.5545 -74.407 -26.550 -24.819 0.9884 -0.0089 -0.1518 9 C(13) Bbb -0.5505 -73.868 -26.358 -24.640 0.0145 0.9992 0.0363 Bcc 1.1050 148.275 52.908 49.459 0.1514 -0.0381 0.9877 Baa -0.0737 -39.335 -14.036 -13.121 0.9872 0.0195 -0.1581 10 H(1) Bbb 0.0019 1.035 0.369 0.345 0.1593 -0.1058 0.9816 Bcc 0.0718 38.300 13.666 12.776 -0.0024 0.9942 0.1075 Baa -0.0169 -2.271 -0.810 -0.758 -0.4854 0.8682 0.1032 11 C(13) Bbb 0.0045 0.607 0.216 0.202 0.7883 0.3835 0.4811 Bcc 0.0124 1.665 0.594 0.555 -0.3781 -0.3149 0.8706 Baa -0.0099 -5.285 -1.886 -1.763 -0.5287 0.8463 -0.0651 12 H(1) Bbb -0.0065 -3.482 -1.243 -1.162 0.4763 0.3593 0.8025 Bcc 0.0164 8.768 3.129 2.925 0.7026 0.3933 -0.5930 Baa -0.0092 -4.933 -1.760 -1.646 -0.4232 0.2351 0.8750 13 H(1) Bbb -0.0070 -3.760 -1.342 -1.254 0.7041 -0.5224 0.4810 Bcc 0.0163 8.694 3.102 2.900 0.5702 0.8196 0.0555 Baa -0.0096 -5.097 -1.819 -1.700 -0.0013 -0.4532 0.8914 14 H(1) Bbb -0.0074 -3.944 -1.407 -1.315 -0.0729 0.8891 0.4520 Bcc 0.0169 9.041 3.226 3.016 0.9973 0.0645 0.0342 Baa -0.0035 0.253 0.090 0.084 0.8679 0.4874 0.0963 15 O(17) Bbb -0.0025 0.179 0.064 0.060 0.1265 -0.4043 0.9058 Bcc 0.0060 -0.431 -0.154 -0.144 -0.4804 0.7740 0.4125 Baa -0.0024 0.171 0.061 0.057 0.0584 0.7193 0.6922 16 O(17) Bbb -0.0021 0.155 0.055 0.052 -0.2449 -0.6619 0.7085 Bcc 0.0045 -0.326 -0.116 -0.109 0.9678 -0.2109 0.1376 Baa -0.0012 -0.642 -0.229 -0.214 -0.2673 -0.4440 0.8552 17 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.0090 0.8863 0.4629 Bcc 0.0023 1.244 0.444 0.415 0.9636 -0.1314 0.2330 Baa -0.0900 6.511 2.323 2.172 0.9997 -0.0132 0.0217 18 O(17) Bbb -0.0615 4.449 1.588 1.484 0.0169 0.9838 -0.1785 Bcc 0.1515 -10.960 -3.911 -3.656 -0.0190 0.1788 0.9837 Baa -0.0318 2.298 0.820 0.767 0.1514 -0.1558 0.9761 19 O(17) Bbb -0.0260 1.879 0.671 0.627 0.8364 0.5465 -0.0425 Bcc 0.0577 -4.177 -1.491 -1.393 -0.5268 0.8228 0.2130 Baa -0.0038 -2.031 -0.725 -0.678 0.2275 -0.2195 0.9487 20 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.5116 0.8559 0.0753 Bcc 0.0048 2.545 0.908 0.849 0.8285 -0.4683 -0.3070 --------------------------------------------------------------------------------- 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 0.002692692 0.002692862 -0.000326148 2 6 -0.000732212 0.000517402 -0.001133046 3 1 0.000053669 -0.001244405 -0.003388687 4 1 -0.003311610 0.002479591 -0.000423437 5 6 0.004353805 0.002943911 0.001262875 6 1 -0.000817994 0.001754210 0.002920024 7 6 -0.000267030 0.002915864 0.005894347 8 1 -0.000347292 -0.002615963 0.001925495 9 6 0.000212092 0.000868575 -0.000533420 10 1 0.000362810 0.003696611 0.000172068 11 6 0.000434767 -0.000153114 0.000054044 12 1 0.001576624 -0.000796412 0.004187353 13 1 0.000362075 -0.003374411 -0.001426833 14 1 0.003622607 0.001781092 -0.001479184 15 8 -0.004442787 0.003469475 -0.014732051 16 8 0.007059606 -0.012803203 0.011507982 17 1 -0.010512463 0.004265977 0.003416587 18 8 0.009509431 0.008514305 -0.008756606 19 8 0.000898657 -0.018479846 0.001992706 20 1 -0.010707446 0.003567479 -0.001134068 ------------------------------------------------------------------- Cartesian Forces: Max 0.018479846 RMS 0.005260311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017851205 RMS 0.004034724 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 0.00409 0.00487 0.00539 0.00876 Eigenvalues --- 0.00876 0.00889 0.00989 0.01091 0.03958 Eigenvalues --- 0.04642 0.04901 0.05297 0.05613 0.05713 Eigenvalues --- 0.07183 0.07252 0.07727 0.08350 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16714 0.18047 Eigenvalues --- 0.19392 0.19745 0.22010 0.25000 0.25000 Eigenvalues --- 0.28460 0.29707 0.33148 0.33270 0.33270 Eigenvalues --- 0.33692 0.33817 0.34026 0.34205 0.34293 Eigenvalues --- 0.34300 0.34404 0.35124 0.36834 0.37324 Eigenvalues --- 0.37839 0.38852 0.51648 0.52451 RFO step: Lambda=-3.93931038D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03645225 RMS(Int)= 0.00079830 Iteration 2 RMS(Cart)= 0.00070995 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06838 -0.00378 0.00000 -0.01089 -0.01089 2.05749 R2 2.06653 -0.00353 0.00000 -0.01014 -0.01014 2.05639 R3 2.06827 -0.00413 0.00000 -0.01190 -0.01190 2.05637 R4 2.88552 -0.00691 0.00000 -0.02297 -0.02297 2.86255 R5 2.07640 -0.00345 0.00000 -0.01007 -0.01007 2.06632 R6 2.91143 -0.00700 0.00000 -0.02427 -0.02427 2.88716 R7 2.73144 -0.00934 0.00000 -0.02379 -0.02379 2.70765 R8 2.07854 -0.00320 0.00000 -0.00939 -0.00939 2.06915 R9 2.81881 -0.00678 0.00000 -0.02014 -0.02014 2.79867 R10 2.74600 -0.01005 0.00000 -0.02628 -0.02628 2.71971 R11 2.05474 -0.00370 0.00000 -0.01041 -0.01041 2.04432 R12 2.81880 -0.00659 0.00000 -0.01958 -0.01958 2.79922 R13 2.08793 -0.00448 0.00000 -0.01335 -0.01335 2.07458 R14 2.06986 -0.00365 0.00000 -0.01055 -0.01055 2.05931 R15 2.07287 -0.00427 0.00000 -0.01241 -0.01241 2.06045 R16 2.76097 -0.01751 0.00000 -0.04703 -0.04703 2.71394 R17 1.84170 -0.01184 0.00000 -0.02240 -0.02240 1.81930 R18 2.75361 -0.01785 0.00000 -0.04733 -0.04733 2.70628 R19 1.84938 -0.01132 0.00000 -0.02176 -0.02176 1.82763 A1 1.88598 0.00061 0.00000 0.00277 0.00276 1.88874 A2 1.89159 0.00058 0.00000 0.00448 0.00448 1.89607 A3 1.92168 -0.00052 0.00000 -0.00319 -0.00319 1.91848 A4 1.90528 0.00068 0.00000 0.00417 0.00416 1.90944 A5 1.93324 -0.00089 0.00000 -0.00590 -0.00591 1.92733 A6 1.92512 -0.00040 0.00000 -0.00196 -0.00197 1.92316 A7 1.93411 0.00064 0.00000 0.00257 0.00251 1.93662 A8 1.99572 -0.00178 0.00000 -0.01099 -0.01100 1.98472 A9 1.81575 0.00067 0.00000 0.00382 0.00382 1.81956 A10 1.90512 0.00018 0.00000 -0.00252 -0.00254 1.90258 A11 1.88315 -0.00011 0.00000 0.00579 0.00578 1.88893 A12 1.92566 0.00050 0.00000 0.00262 0.00264 1.92829 A13 1.90075 0.00026 0.00000 0.00153 0.00152 1.90227 A14 1.98336 -0.00136 0.00000 -0.00967 -0.00968 1.97368 A15 1.92269 0.00040 0.00000 0.00081 0.00079 1.92347 A16 1.92941 0.00037 0.00000 0.00117 0.00116 1.93056 A17 1.84964 0.00020 0.00000 0.00824 0.00823 1.85787 A18 1.87327 0.00024 0.00000 -0.00085 -0.00087 1.87240 A19 2.08471 0.00027 0.00000 0.00055 0.00055 2.08525 A20 2.11271 -0.00133 0.00000 -0.00595 -0.00595 2.10675 A21 2.08197 0.00105 0.00000 0.00534 0.00534 2.08731 A22 1.94597 -0.00092 0.00000 -0.00595 -0.00596 1.94002 A23 1.94019 -0.00042 0.00000 -0.00261 -0.00261 1.93757 A24 1.94767 -0.00034 0.00000 -0.00166 -0.00166 1.94601 A25 1.87342 0.00057 0.00000 0.00267 0.00266 1.87608 A26 1.86035 0.00070 0.00000 0.00438 0.00438 1.86473 A27 1.89257 0.00052 0.00000 0.00382 0.00382 1.89639 A28 1.88570 -0.00249 0.00000 -0.00979 -0.00979 1.87591 A29 1.74269 -0.00064 0.00000 -0.00388 -0.00388 1.73881 A30 1.90217 -0.00259 0.00000 -0.01021 -0.01021 1.89196 A31 1.76898 -0.00109 0.00000 -0.00666 -0.00666 1.76232 D1 -1.07834 0.00024 0.00000 0.00000 0.00001 -1.07834 D2 1.08363 -0.00036 0.00000 -0.00969 -0.00968 1.07395 D3 -3.09796 -0.00028 0.00000 -0.01000 -0.01000 -3.10797 D4 3.11985 0.00039 0.00000 0.00234 0.00234 3.12219 D5 -1.00136 -0.00022 0.00000 -0.00735 -0.00735 -1.00871 D6 1.10023 -0.00014 0.00000 -0.00766 -0.00767 1.09256 D7 1.00848 0.00039 0.00000 0.00229 0.00230 1.01078 D8 -3.11273 -0.00022 0.00000 -0.00739 -0.00739 -3.12012 D9 -1.01114 -0.00014 0.00000 -0.00770 -0.00771 -1.01885 D10 2.98111 0.00038 0.00000 -0.00019 -0.00020 2.98090 D11 -1.14309 0.00010 0.00000 -0.00432 -0.00433 -1.14742 D12 0.95952 -0.00023 0.00000 -0.01144 -0.01145 0.94808 D13 -1.12466 0.00005 0.00000 -0.00689 -0.00688 -1.13154 D14 1.03433 -0.00023 0.00000 -0.01102 -0.01101 1.02332 D15 3.13694 -0.00056 0.00000 -0.01814 -0.01812 3.11882 D16 0.94183 0.00033 0.00000 0.00021 0.00021 0.94203 D17 3.10082 0.00004 0.00000 -0.00392 -0.00392 3.09689 D18 -1.07975 -0.00029 0.00000 -0.01104 -0.01104 -1.09079 D19 2.93079 0.00103 0.00000 0.01957 0.01958 2.95037 D20 0.87563 0.00002 0.00000 0.01212 0.01212 0.88775 D21 -1.20426 -0.00042 0.00000 0.01016 0.01016 -1.19411 D22 0.01186 -0.00001 0.00000 -0.00693 -0.00692 0.00494 D23 -3.03541 -0.00002 0.00000 -0.00642 -0.00642 -3.04183 D24 2.15518 -0.00039 0.00000 -0.01106 -0.01106 2.14412 D25 -0.89209 -0.00039 0.00000 -0.01056 -0.01056 -0.90265 D26 -2.11838 0.00018 0.00000 -0.00115 -0.00115 -2.11953 D27 1.11754 0.00017 0.00000 -0.00064 -0.00065 1.11689 D28 1.51513 0.00062 0.00000 0.00565 0.00566 1.52079 D29 -0.53833 0.00000 0.00000 -0.00124 -0.00124 -0.53957 D30 -2.60043 -0.00065 0.00000 -0.00634 -0.00635 -2.60678 D31 1.60568 -0.00011 0.00000 -0.00322 -0.00321 1.60247 D32 -0.48404 0.00007 0.00000 -0.00085 -0.00086 -0.48490 D33 -2.59930 -0.00008 0.00000 -0.00277 -0.00277 -2.60207 D34 -1.44173 -0.00008 0.00000 -0.00246 -0.00245 -1.44418 D35 2.75173 0.00010 0.00000 -0.00009 -0.00010 2.75163 D36 0.63647 -0.00004 0.00000 -0.00201 -0.00201 0.63446 D37 -2.06039 0.00064 0.00000 0.07315 0.07315 -1.98724 D38 -1.28172 0.00065 0.00000 0.06920 0.06920 -1.21252 Item Value Threshold Converged? Maximum Force 0.017851 0.000450 NO RMS Force 0.004035 0.000300 NO Maximum Displacement 0.145667 0.001800 NO RMS Displacement 0.036433 0.001200 NO Predicted change in Energy=-2.014857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127685 -2.452676 1.024825 2 6 0 0.738702 -1.793455 1.040182 3 1 0 0.704018 -1.207370 1.956406 4 1 0 1.639883 -2.403372 1.035083 5 6 0 0.716428 -0.883530 -0.170664 6 1 0 0.770783 -1.462920 -1.096400 7 6 0 -0.504579 0.033020 -0.228181 8 1 0 -0.364292 0.763470 -1.031720 9 6 0 -1.776057 -0.704301 -0.409941 10 1 0 -1.759980 -1.783630 -0.481377 11 6 0 -3.049959 0.023457 -0.614234 12 1 0 -3.253007 0.174566 -1.682481 13 1 0 -3.018188 1.006312 -0.144636 14 1 0 -3.896299 -0.530419 -0.207071 15 8 0 1.917825 -0.111511 -0.053936 16 8 0 2.101551 0.590652 -1.293193 17 1 0 2.903581 0.159177 -1.605331 18 8 0 -0.618255 0.786852 0.992532 19 8 0 0.166292 1.977918 0.863055 20 1 0 1.060954 1.610634 0.869236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088777 0.000000 3 H 1.763622 1.088194 0.000000 4 H 1.768285 1.088187 1.776260 0.000000 5 C 2.145680 1.514797 2.151617 2.148608 0.000000 6 H 2.507282 2.162237 3.064212 2.486565 1.093451 7 C 2.809050 2.547648 2.787776 3.482896 1.527819 8 H 3.824782 3.470914 3.735558 4.279869 2.149879 9 C 2.798660 3.100504 3.464599 4.079654 2.510349 10 H 2.319624 2.925517 3.513709 3.773964 2.653172 11 C 4.166225 4.515774 4.713329 5.532121 3.899365 12 H 4.898933 5.217255 5.550612 6.162085 4.377393 13 H 4.656956 4.832878 4.813479 5.891969 4.185634 14 H 4.406256 4.963279 5.128530 5.974966 4.626366 15 O 3.290728 2.327308 2.591469 2.552614 1.432827 16 O 4.427702 3.603604 3.968107 3.820757 2.313406 17 H 4.788327 3.936777 4.403578 3.890421 2.815874 18 O 3.276621 2.915749 2.579608 3.908775 2.434046 19 O 4.443282 3.818676 3.410370 4.625664 3.091781 20 H 4.236456 3.423579 3.041461 4.058929 2.724141 6 7 8 9 10 6 H 0.000000 7 C 2.148998 0.000000 8 H 2.499879 1.094948 0.000000 9 C 2.744653 1.480991 2.129329 0.000000 10 H 2.624094 2.222692 2.956102 1.081810 0.000000 11 C 4.127938 2.574507 2.816864 1.481282 2.224244 12 H 4.383576 3.112696 3.019101 2.138492 2.739765 13 H 4.621608 2.696758 2.808746 2.130604 3.079002 14 H 4.841707 3.438266 3.850879 2.137012 2.491915 15 O 2.056391 2.432960 2.632435 3.758045 4.062627 16 O 2.454960 2.870038 2.485682 4.182448 4.605179 17 H 2.727460 3.678045 3.372417 4.906482 5.175575 18 O 3.369650 1.439210 2.040255 2.351803 3.175425 19 O 4.005526 2.328839 2.312266 3.547892 4.434779 20 H 3.659872 2.478726 2.522429 3.878640 4.615501 11 12 13 14 15 11 C 0.000000 12 H 1.097823 0.000000 13 H 1.089741 1.764060 0.000000 14 H 1.090345 1.757175 1.771022 0.000000 15 O 5.001103 5.428766 5.061816 5.831207 0.000000 16 O 5.226925 5.384790 5.263428 6.197634 1.436157 17 H 6.036997 6.157091 6.157810 6.976321 1.857906 18 O 3.012915 3.804276 2.664769 3.730929 2.886841 19 O 4.043089 4.628546 3.478559 4.893012 2.876535 20 H 4.649669 5.213809 4.246474 5.506079 2.133602 16 17 18 19 20 16 O 0.000000 17 H 0.962733 0.000000 18 O 3.558142 4.421108 0.000000 19 O 3.212342 4.110171 1.432101 0.000000 20 H 2.607548 3.409617 1.874449 0.967138 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 -0.127610 2.443086 -1.037945 2 6 0 0.739237 1.784359 -1.047458 3 1 0 0.705840 1.191313 -1.959241 4 1 0 1.640001 2.394911 -1.046117 5 6 0 0.716397 0.883635 0.170238 6 1 0 0.769460 1.470072 1.091602 7 6 0 -0.504047 -0.033284 0.233527 8 1 0 -0.364050 -0.757519 1.042723 9 6 0 -1.776198 0.704529 0.408454 10 1 0 -1.760919 1.784379 0.471711 11 6 0 -3.049808 -0.022526 0.617031 12 1 0 -3.253794 -0.165662 1.686197 13 1 0 -3.016916 -1.008895 0.154938 14 1 0 -3.896124 0.527666 0.204856 15 8 0 1.918428 0.111572 0.060537 16 8 0 2.101420 -0.581040 1.305265 17 1 0 2.902855 -0.146661 1.614896 18 8 0 -0.616025 -0.796437 -0.981538 19 8 0 0.169197 -1.985951 -0.842264 20 1 0 1.063617 -1.618114 -0.850366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0645422 1.1427725 0.9934301 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 508.8799938971 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 = 508.8685619263 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001708 -0.000476 0.000564 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835815181 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000277885 -0.000019065 0.000399877 2 6 -0.000607588 -0.001029550 -0.000018361 3 1 0.000044821 -0.000070934 -0.000026166 4 1 -0.000053871 -0.000162129 0.000225327 5 6 0.002391605 0.000103115 0.002124613 6 1 -0.000075941 -0.000323550 -0.000294952 7 6 -0.002225726 0.000268151 0.003482286 8 1 -0.000377714 0.000012085 -0.000320210 9 6 -0.000685465 -0.001126249 -0.001037597 10 1 -0.000111106 0.000002912 -0.000301513 11 6 -0.000272723 -0.000210859 0.000292931 12 1 -0.000058073 0.000114444 -0.000044139 13 1 -0.000074351 0.000020527 -0.000029494 14 1 -0.000156875 0.000188585 -0.000137504 15 8 -0.002616070 0.002114396 -0.005367762 16 8 0.003014017 -0.003044473 0.004259723 17 1 -0.000355031 0.001532396 -0.001692425 18 8 0.002080041 0.003414218 -0.003935899 19 8 -0.000785598 -0.004183882 0.001466776 20 1 0.000647763 0.002399863 0.000954488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005367762 RMS 0.001701096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006726180 RMS 0.001257632 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= -1.90D-03 DEPred=-2.01D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5466D-01 Trust test= 9.44D-01 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00409 0.00487 0.00588 0.00874 Eigenvalues --- 0.00876 0.00889 0.00989 0.01098 0.04015 Eigenvalues --- 0.04703 0.04946 0.05355 0.05656 0.05746 Eigenvalues --- 0.07206 0.07303 0.07621 0.08282 0.15487 Eigenvalues --- 0.15938 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16200 0.16616 0.17925 Eigenvalues --- 0.19301 0.19664 0.21958 0.23515 0.25003 Eigenvalues --- 0.28753 0.30119 0.33049 0.33204 0.33446 Eigenvalues --- 0.33721 0.33830 0.34076 0.34227 0.34293 Eigenvalues --- 0.34373 0.34623 0.35168 0.36720 0.37517 Eigenvalues --- 0.38142 0.40105 0.51699 0.52421 RFO step: Lambda=-1.33578929D-03 EMin= 2.28514698D-03 Quartic linear search produced a step of -0.04875. Iteration 1 RMS(Cart)= 0.07641904 RMS(Int)= 0.00976271 Iteration 2 RMS(Cart)= 0.01539527 RMS(Int)= 0.00065073 Iteration 3 RMS(Cart)= 0.00066505 RMS(Int)= 0.00001039 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001037 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 -0.00022 0.00053 -0.00503 -0.00450 2.05299 R2 2.05639 -0.00006 0.00049 -0.00430 -0.00380 2.05259 R3 2.05637 0.00004 0.00058 -0.00472 -0.00414 2.05224 R4 2.86255 0.00123 0.00112 -0.00542 -0.00430 2.85826 R5 2.06632 0.00042 0.00049 -0.00293 -0.00244 2.06388 R6 2.88716 0.00214 0.00118 -0.00274 -0.00156 2.88560 R7 2.70765 0.00013 0.00116 -0.00936 -0.00820 2.69945 R8 2.06915 0.00019 0.00046 -0.00327 -0.00281 2.06634 R9 2.79867 0.00182 0.00098 -0.00299 -0.00200 2.79666 R10 2.71971 -0.00058 0.00128 -0.01217 -0.01089 2.70883 R11 2.04432 0.00002 0.00051 -0.00420 -0.00369 2.04063 R12 2.79922 0.00053 0.00095 -0.00647 -0.00551 2.79370 R13 2.07458 0.00007 0.00065 -0.00523 -0.00458 2.07000 R14 2.05931 0.00000 0.00051 -0.00429 -0.00377 2.05554 R15 2.06045 -0.00003 0.00061 -0.00513 -0.00452 2.05593 R16 2.71394 -0.00262 0.00229 -0.02590 -0.02361 2.69034 R17 1.81930 -0.00043 0.00109 -0.00990 -0.00881 1.81049 R18 2.70628 -0.00178 0.00231 -0.02380 -0.02149 2.68479 R19 1.82763 -0.00031 0.00106 -0.00942 -0.00836 1.81927 A1 1.88874 -0.00025 -0.00013 -0.00045 -0.00058 1.88816 A2 1.89607 -0.00037 -0.00022 0.00035 0.00013 1.89620 A3 1.91848 0.00058 0.00016 0.00244 0.00260 1.92108 A4 1.90944 -0.00017 -0.00020 0.00011 -0.00009 1.90936 A5 1.92733 -0.00012 0.00029 -0.00346 -0.00317 1.92416 A6 1.92316 0.00030 0.00010 0.00102 0.00111 1.92427 A7 1.93662 -0.00011 -0.00012 -0.00233 -0.00247 1.93415 A8 1.98472 -0.00023 0.00054 -0.00364 -0.00314 1.98158 A9 1.81956 0.00050 -0.00019 0.00779 0.00760 1.82716 A10 1.90258 -0.00002 0.00012 -0.00445 -0.00434 1.89824 A11 1.88893 -0.00036 -0.00028 -0.00218 -0.00245 1.88648 A12 1.92829 0.00022 -0.00013 0.00543 0.00531 1.93360 A13 1.90227 0.00005 -0.00007 -0.00214 -0.00225 1.90002 A14 1.97368 -0.00032 0.00047 -0.00398 -0.00355 1.97013 A15 1.92347 0.00049 -0.00004 0.00678 0.00674 1.93021 A16 1.93056 -0.00041 -0.00006 -0.00795 -0.00803 1.92253 A17 1.85787 -0.00024 -0.00040 0.00200 0.00162 1.85949 A18 1.87240 0.00044 0.00004 0.00585 0.00589 1.87830 A19 2.08525 0.00015 -0.00003 0.00093 0.00090 2.08615 A20 2.10675 -0.00003 0.00029 -0.00265 -0.00237 2.10438 A21 2.08731 -0.00013 -0.00026 0.00118 0.00091 2.08822 A22 1.94002 0.00003 0.00029 -0.00239 -0.00210 1.93791 A23 1.93757 0.00002 0.00013 -0.00106 -0.00093 1.93664 A24 1.94601 0.00038 0.00008 0.00185 0.00193 1.94794 A25 1.87608 -0.00012 -0.00013 -0.00012 -0.00026 1.87583 A26 1.86473 -0.00018 -0.00021 0.00091 0.00070 1.86543 A27 1.89639 -0.00016 -0.00019 0.00088 0.00070 1.89708 A28 1.87591 0.00521 0.00048 0.01578 0.01626 1.89217 A29 1.73881 0.00413 0.00019 0.02282 0.02301 1.76182 A30 1.89196 0.00673 0.00050 0.02138 0.02188 1.91384 A31 1.76232 0.00432 0.00032 0.02286 0.02319 1.78551 D1 -1.07834 -0.00003 0.00000 -0.00395 -0.00396 -1.08229 D2 1.07395 -0.00032 0.00047 -0.01437 -0.01389 1.06005 D3 -3.10797 0.00016 0.00049 -0.00460 -0.00412 -3.11208 D4 3.12219 -0.00002 -0.00011 -0.00278 -0.00289 3.11930 D5 -1.00871 -0.00030 0.00036 -0.01320 -0.01283 -1.02154 D6 1.09256 0.00017 0.00037 -0.00343 -0.00305 1.08951 D7 1.01078 0.00007 -0.00011 -0.00133 -0.00145 1.00933 D8 -3.12012 -0.00021 0.00036 -0.01175 -0.01139 -3.13151 D9 -1.01885 0.00026 0.00038 -0.00199 -0.00161 -1.02046 D10 2.98090 0.00035 0.00001 -0.04599 -0.04599 2.93492 D11 -1.14742 -0.00036 0.00021 -0.06059 -0.06038 -1.20780 D12 0.94808 0.00033 0.00056 -0.05101 -0.05046 0.89762 D13 -1.13154 0.00003 0.00034 -0.05506 -0.05473 -1.18626 D14 1.02332 -0.00068 0.00054 -0.06966 -0.06912 0.95421 D15 3.11882 0.00002 0.00088 -0.06008 -0.05920 3.05963 D16 0.94203 -0.00029 -0.00001 -0.05722 -0.05723 0.88480 D17 3.09689 -0.00100 0.00019 -0.07182 -0.07162 3.02527 D18 -1.09079 -0.00031 0.00054 -0.06224 -0.06170 -1.15250 D19 2.95037 -0.00030 -0.00095 -0.01351 -0.01449 2.93588 D20 0.88775 -0.00026 -0.00059 -0.01379 -0.01438 0.87337 D21 -1.19411 -0.00014 -0.00050 -0.01022 -0.01070 -1.20480 D22 0.00494 0.00022 0.00034 -0.01161 -0.01128 -0.00635 D23 -3.04183 0.00030 0.00031 -0.00508 -0.00478 -3.04661 D24 2.14412 -0.00025 0.00054 -0.02318 -0.02262 2.12149 D25 -0.90265 -0.00017 0.00051 -0.01666 -0.01612 -0.91877 D26 -2.11953 -0.00050 0.00006 -0.02167 -0.02162 -2.14115 D27 1.11689 -0.00042 0.00003 -0.01514 -0.01511 1.10177 D28 1.52079 -0.00041 -0.00028 -0.03453 -0.03482 1.48597 D29 -0.53957 -0.00058 0.00006 -0.03673 -0.03667 -0.57625 D30 -2.60678 -0.00021 0.00031 -0.03147 -0.03114 -2.63792 D31 1.60247 -0.00012 0.00016 -0.00868 -0.00852 1.59395 D32 -0.48490 -0.00001 0.00004 -0.00624 -0.00620 -0.49110 D33 -2.60207 -0.00007 0.00014 -0.00790 -0.00777 -2.60984 D34 -1.44418 -0.00006 0.00012 -0.00213 -0.00201 -1.44620 D35 2.75163 0.00005 0.00000 0.00031 0.00031 2.75194 D36 0.63446 -0.00001 0.00010 -0.00136 -0.00126 0.63320 D37 -1.98724 -0.00011 -0.00357 0.01472 0.01115 -1.97609 D38 -1.21252 -0.00212 -0.00337 -0.27170 -0.27507 -1.48760 Item Value Threshold Converged? Maximum Force 0.006726 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.623571 0.001800 NO RMS Displacement 0.087511 0.001200 NO Predicted change in Energy=-7.558146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.110744 -2.396644 1.095303 2 6 0 0.761472 -1.750006 1.058482 3 1 0 0.763096 -1.131870 1.951621 4 1 0 1.653056 -2.369958 1.047275 5 6 0 0.711967 -0.881665 -0.178959 6 1 0 0.732703 -1.493377 -1.083499 7 6 0 -0.508992 0.033782 -0.233045 8 1 0 -0.366234 0.766672 -1.031885 9 6 0 -1.774045 -0.705874 -0.439789 10 1 0 -1.751827 -1.780906 -0.539310 11 6 0 -3.046102 0.020766 -0.638355 12 1 0 -3.234661 0.199803 -1.702446 13 1 0 -3.022494 0.989056 -0.143335 14 1 0 -3.894146 -0.544742 -0.258007 15 8 0 1.917513 -0.116721 -0.133143 16 8 0 2.089981 0.526611 -1.391397 17 1 0 2.871345 0.079235 -1.718846 18 8 0 -0.635637 0.777869 0.985591 19 8 0 0.167233 1.947964 0.916682 20 1 0 1.028228 1.622880 1.199216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086396 0.000000 3 H 1.759695 1.086182 0.000000 4 H 1.764656 1.085996 1.772775 0.000000 5 C 2.143772 1.512524 2.145830 2.145767 0.000000 6 H 2.504890 2.157492 3.056725 2.481057 1.092161 7 C 2.798228 2.542444 2.783831 3.477303 1.526993 8 H 3.820572 3.460495 3.712298 4.270701 2.146396 9 C 2.825205 3.124720 3.512463 4.089690 2.505831 10 H 2.396716 2.978350 3.598725 3.802298 2.647408 11 C 4.179206 4.529074 4.748319 5.535251 3.892109 12 H 4.932321 5.233886 5.577420 6.168826 4.366515 13 H 4.634164 4.823404 4.818491 5.878885 4.176968 14 H 4.424377 4.986039 5.188167 5.983863 4.619095 15 O 3.289522 2.328953 2.590260 2.557421 1.428489 16 O 4.424058 3.598587 3.960676 3.811579 2.313476 17 H 4.789809 3.938431 4.402705 3.890270 2.820903 18 O 3.219484 2.889183 2.556711 3.892394 2.434392 19 O 4.357154 3.748094 3.303261 4.568279 3.082850 20 H 4.179070 3.386344 2.867936 4.044286 2.876131 6 7 8 9 10 6 H 0.000000 7 C 2.144130 0.000000 8 H 2.513593 1.093459 0.000000 9 C 2.705238 1.479930 2.121533 0.000000 10 H 2.559630 2.220704 2.941539 1.079857 0.000000 11 C 4.095138 2.569314 2.809438 1.478365 2.220580 12 H 4.357744 3.100963 2.999811 2.132593 2.734024 13 H 4.598683 2.690407 2.809749 2.125863 3.073121 14 H 4.794693 3.434324 3.842507 2.133971 2.489329 15 O 2.049911 2.433220 2.608375 3.750831 4.049511 16 O 2.453030 2.887788 2.493967 4.165966 4.561817 17 H 2.729572 3.692743 3.380296 4.881806 5.121050 18 O 3.363339 1.433450 2.035414 2.351419 3.180963 19 O 4.020362 2.333076 2.340288 3.556884 4.439276 20 H 3.874168 2.634321 2.766844 3.995268 4.726197 11 12 13 14 15 11 C 0.000000 12 H 1.095399 0.000000 13 H 1.087744 1.760329 0.000000 14 H 1.087952 1.753760 1.767898 0.000000 15 O 4.991154 5.395164 5.062263 5.828737 0.000000 16 O 5.215583 5.343722 5.282889 6.184023 1.423665 17 H 6.015569 6.107218 6.168253 6.949479 1.860819 18 O 3.003456 3.783467 2.648803 3.730108 2.927530 19 O 4.056816 4.635599 3.495353 4.907980 2.903194 20 H 4.748011 5.349487 4.314224 5.572418 2.364787 16 17 18 19 20 16 O 0.000000 17 H 0.958069 0.000000 18 O 3.625217 4.483413 0.000000 19 O 3.323317 4.213120 1.420730 0.000000 20 H 3.006726 3.780873 1.878331 0.962714 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 -0.086721 2.300617 -1.278149 2 6 0 0.777430 1.646915 -1.199581 3 1 0 0.764254 0.964618 -2.044619 4 1 0 1.676914 2.254093 -1.240233 5 6 0 0.726425 0.872949 0.098919 6 1 0 0.761966 1.549384 0.955650 7 6 0 -0.505662 -0.019697 0.228739 8 1 0 -0.366091 -0.693502 1.078539 9 6 0 -1.759535 0.749951 0.388858 10 1 0 -1.722830 1.829005 0.408557 11 6 0 -3.039188 0.056918 0.649161 12 1 0 -3.221775 -0.040621 1.724822 13 1 0 -3.031769 -0.945475 0.226858 14 1 0 -3.882863 0.604058 0.233841 15 8 0 1.921720 0.090745 0.101556 16 8 0 2.095696 -0.460261 1.402689 17 1 0 2.885216 -0.000382 1.690901 18 8 0 -0.651220 -0.849893 -0.930728 19 8 0 0.137161 -2.022292 -0.781031 20 1 0 1.000023 -1.730412 -1.092630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0424317 1.1257127 1.0036603 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 508.4586427342 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 = 508.4471912953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 0.034006 -0.000524 0.005953 Ang= 3.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835458797 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001361883 -0.000664792 0.000299884 2 6 0.000264451 -0.000149217 -0.000231112 3 1 0.000008444 0.000191353 0.001540895 4 1 0.001200217 -0.000889361 0.000201637 5 6 0.002177757 0.001084692 -0.001101522 6 1 -0.000342340 -0.001062863 -0.001281190 7 6 0.001968496 0.000531665 0.000320814 8 1 0.000580797 0.000963275 -0.001229455 9 6 -0.000497981 -0.000173427 0.000795023 10 1 0.000333176 -0.001405926 -0.000270542 11 6 -0.000362442 -0.000125169 0.000344344 12 1 -0.000522874 0.000459378 -0.001592747 13 1 -0.000241848 0.001243724 0.000539880 14 1 -0.001414304 -0.000613156 0.000388116 15 8 0.001080868 -0.001740719 0.001313445 16 8 -0.003513157 0.003272916 0.001090672 17 1 0.003284922 -0.002164742 -0.001519622 18 8 -0.003032816 -0.000218161 0.001824048 19 8 -0.001644690 0.002333921 0.000171388 20 1 0.002035209 -0.000873390 -0.001603956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513157 RMS 0.001361619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004209000 RMS 0.001228247 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= 3.56D-04 DEPred=-7.56D-04 R=-4.72D-01 Trust test=-4.72D-01 RLast= 3.43D-01 DXMaxT set to 2.27D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64265. Iteration 1 RMS(Cart)= 0.05512942 RMS(Int)= 0.00333875 Iteration 2 RMS(Cart)= 0.00347388 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05299 0.00150 0.00289 0.00000 0.00289 2.05588 R2 2.05259 0.00138 0.00244 0.00000 0.00244 2.05503 R3 2.05224 0.00149 0.00266 0.00000 0.00266 2.05490 R4 2.85826 0.00235 0.00276 0.00000 0.00276 2.86102 R5 2.06388 0.00165 0.00157 0.00000 0.00157 2.06545 R6 2.88560 0.00352 0.00100 0.00000 0.00100 2.88660 R7 2.69945 0.00041 0.00527 0.00000 0.00527 2.70472 R8 2.06634 0.00162 0.00181 0.00000 0.00181 2.06815 R9 2.79666 0.00259 0.00129 0.00000 0.00129 2.79795 R10 2.70883 0.00121 0.00700 0.00000 0.00700 2.71582 R11 2.04063 0.00143 0.00237 0.00000 0.00237 2.04301 R12 2.79370 0.00270 0.00354 0.00000 0.00354 2.79725 R13 2.07000 0.00171 0.00294 0.00000 0.00294 2.07295 R14 2.05554 0.00135 0.00242 0.00000 0.00242 2.05796 R15 2.05593 0.00156 0.00291 0.00000 0.00291 2.05884 R16 2.69034 0.00085 0.01517 0.00000 0.01517 2.70551 R17 1.81049 0.00421 0.00566 0.00000 0.00566 1.81615 R18 2.68479 0.00149 0.01381 0.00000 0.01381 2.69860 R19 1.81927 0.00164 0.00537 0.00000 0.00537 1.82464 A1 1.88816 -0.00051 0.00037 0.00000 0.00037 1.88853 A2 1.89620 -0.00001 -0.00008 0.00000 -0.00008 1.89612 A3 1.92108 -0.00012 -0.00167 0.00000 -0.00167 1.91941 A4 1.90936 -0.00051 0.00006 0.00000 0.00006 1.90941 A5 1.92416 0.00095 0.00204 0.00000 0.00204 1.92620 A6 1.92427 0.00017 -0.00072 0.00000 -0.00072 1.92355 A7 1.93415 -0.00001 0.00159 0.00000 0.00159 1.93574 A8 1.98158 0.00033 0.00202 0.00000 0.00202 1.98360 A9 1.82716 -0.00101 -0.00488 0.00000 -0.00488 1.82228 A10 1.89824 -0.00076 0.00279 0.00000 0.00279 1.90103 A11 1.88648 0.00031 0.00157 0.00000 0.00157 1.88805 A12 1.93360 0.00119 -0.00341 0.00000 -0.00341 1.93019 A13 1.90002 0.00002 0.00145 0.00000 0.00146 1.90148 A14 1.97013 -0.00106 0.00228 0.00000 0.00229 1.97242 A15 1.93021 0.00191 -0.00433 0.00000 -0.00433 1.92588 A16 1.92253 0.00053 0.00516 0.00000 0.00517 1.92770 A17 1.85949 -0.00068 -0.00104 0.00000 -0.00104 1.85844 A18 1.87830 -0.00069 -0.00379 0.00000 -0.00379 1.87451 A19 2.08615 -0.00077 -0.00058 0.00000 -0.00058 2.08558 A20 2.10438 0.00095 0.00152 0.00000 0.00152 2.10591 A21 2.08822 -0.00018 -0.00059 0.00000 -0.00059 2.08764 A22 1.93791 0.00028 0.00135 0.00000 0.00135 1.93926 A23 1.93664 0.00027 0.00060 0.00000 0.00060 1.93724 A24 1.94794 0.00032 -0.00124 0.00000 -0.00124 1.94670 A25 1.87583 -0.00031 0.00016 0.00000 0.00017 1.87599 A26 1.86543 -0.00032 -0.00045 0.00000 -0.00045 1.86498 A27 1.89708 -0.00029 -0.00045 0.00000 -0.00045 1.89664 A28 1.89217 0.00029 -0.01045 0.00000 -0.01045 1.88172 A29 1.76182 -0.00007 -0.01479 0.00000 -0.01479 1.74703 A30 1.91384 -0.00366 -0.01406 0.00000 -0.01406 1.89978 A31 1.78551 0.00029 -0.01490 0.00000 -0.01490 1.77060 D1 -1.08229 0.00009 0.00254 0.00000 0.00254 -1.07975 D2 1.06005 -0.00068 0.00893 0.00000 0.00893 1.06898 D3 -3.11208 0.00029 0.00264 0.00000 0.00265 -3.10944 D4 3.11930 0.00020 0.00186 0.00000 0.00186 3.12116 D5 -1.02154 -0.00057 0.00825 0.00000 0.00825 -1.01330 D6 1.08951 0.00040 0.00196 0.00000 0.00196 1.09147 D7 1.00933 0.00010 0.00093 0.00000 0.00093 1.01026 D8 -3.13151 -0.00067 0.00732 0.00000 0.00732 -3.12419 D9 -1.02046 0.00030 0.00103 0.00000 0.00103 -1.01943 D10 2.93492 0.00054 0.02955 0.00000 0.02956 2.96447 D11 -1.20780 0.00052 0.03880 0.00000 0.03880 -1.16900 D12 0.89762 0.00027 0.03243 0.00000 0.03243 0.93005 D13 -1.18626 0.00019 0.03517 0.00000 0.03517 -1.15109 D14 0.95421 0.00016 0.04442 0.00000 0.04441 0.99862 D15 3.05963 -0.00009 0.03804 0.00000 0.03804 3.09767 D16 0.88480 0.00080 0.03678 0.00000 0.03678 0.92158 D17 3.02527 0.00077 0.04603 0.00000 0.04603 3.07130 D18 -1.15250 0.00052 0.03965 0.00000 0.03965 -1.11284 D19 2.93588 0.00047 0.00931 0.00000 0.00932 2.94519 D20 0.87337 0.00086 0.00924 0.00000 0.00924 0.88261 D21 -1.20480 0.00090 0.00687 0.00000 0.00687 -1.19793 D22 -0.00635 0.00041 0.00725 0.00000 0.00726 0.00091 D23 -3.04661 0.00044 0.00307 0.00000 0.00308 -3.04353 D24 2.12149 0.00009 0.01454 0.00000 0.01453 2.13603 D25 -0.91877 0.00011 0.01036 0.00000 0.01036 -0.90841 D26 -2.14115 -0.00084 0.01389 0.00000 0.01389 -2.12726 D27 1.10177 -0.00081 0.00971 0.00000 0.00971 1.11149 D28 1.48597 0.00180 0.02238 0.00000 0.02238 1.50835 D29 -0.57625 0.00114 0.02357 0.00000 0.02357 -0.55268 D30 -2.63792 0.00123 0.02001 0.00000 0.02001 -2.61792 D31 1.59395 -0.00008 0.00548 0.00000 0.00548 1.59942 D32 -0.49110 -0.00006 0.00398 0.00000 0.00398 -0.48712 D33 -2.60984 -0.00009 0.00499 0.00000 0.00499 -2.60485 D34 -1.44620 -0.00002 0.00129 0.00000 0.00129 -1.44490 D35 2.75194 0.00000 -0.00020 0.00000 -0.00020 2.75174 D36 0.63320 -0.00003 0.00081 0.00000 0.00081 0.63401 D37 -1.97609 0.00046 -0.00717 0.00000 -0.00717 -1.98325 D38 -1.48760 0.00387 0.17678 0.00000 0.17678 -1.31082 Item Value Threshold Converged? Maximum Force 0.004209 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.397510 0.001800 NO RMS Displacement 0.056149 0.001200 NO Predicted change in Energy=-9.914266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.122089 -2.432786 1.050312 2 6 0 0.746462 -1.777659 1.047014 3 1 0 0.724639 -1.179967 1.955248 4 1 0 1.644373 -2.390969 1.039694 5 6 0 0.714462 -0.882547 -0.173601 6 1 0 0.756926 -1.473612 -1.092004 7 6 0 -0.506712 0.033356 -0.230033 8 1 0 -0.365632 0.764683 -1.031908 9 6 0 -1.775759 -0.705114 -0.420804 10 1 0 -1.757299 -1.782995 -0.502261 11 6 0 -3.049120 0.022003 -0.623189 12 1 0 -3.246905 0.183024 -1.690085 13 1 0 -3.020477 0.999755 -0.144482 14 1 0 -3.896037 -0.536270 -0.225634 15 8 0 1.917465 -0.112493 -0.082193 16 8 0 2.097251 0.568701 -1.328547 17 1 0 2.892066 0.131710 -1.646285 18 8 0 -0.625299 0.783729 0.989919 19 8 0 0.165911 1.967646 0.882132 20 1 0 1.057488 1.612683 0.988863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087926 0.000000 3 H 1.762218 1.087475 0.000000 4 H 1.766989 1.087404 1.775015 0.000000 5 C 2.145000 1.513985 2.149549 2.147593 0.000000 6 H 2.506432 2.160544 3.061538 2.484601 1.092990 7 C 2.805187 2.545795 2.786365 3.480909 1.527524 8 H 3.823449 3.467301 3.727393 4.276658 2.148642 9 C 2.807785 3.109090 3.481824 4.083193 2.508743 10 H 2.346619 2.944333 3.544434 3.783997 2.651118 11 C 4.170624 4.520487 4.725921 5.533217 3.896780 12 H 4.910877 5.223310 5.560518 6.164555 4.373511 13 H 4.648712 4.829444 4.815179 5.887284 4.182545 14 H 4.412199 4.971265 5.149878 5.978053 4.623778 15 O 3.290305 2.327904 2.591043 2.554343 1.431277 16 O 4.426439 3.601850 3.965503 3.817500 2.313466 17 H 4.788883 3.937405 4.403325 3.890389 2.817707 18 O 3.256200 2.906148 2.571050 3.902897 2.434176 19 O 4.413052 3.793618 3.372124 4.605237 3.088540 20 H 4.214380 3.405075 2.973816 4.046758 2.774015 6 7 8 9 10 6 H 0.000000 7 C 2.147261 0.000000 8 H 2.504738 1.094416 0.000000 9 C 2.730493 1.480612 2.126549 0.000000 10 H 2.600931 2.221983 2.950920 1.081112 0.000000 11 C 4.116144 2.572652 2.814202 1.480239 2.222936 12 H 4.374106 3.108506 3.012185 2.136384 2.737715 13 H 4.613471 2.694487 2.809090 2.128910 3.076902 14 H 4.824860 3.436862 3.847898 2.135926 2.490994 15 O 2.054072 2.433056 2.623724 3.755763 4.058438 16 O 2.454275 2.876448 2.488412 4.176938 4.590291 17 H 2.728205 3.683359 3.375012 4.898026 5.156692 18 O 3.367572 1.437152 2.038523 2.351669 3.177435 19 O 4.011081 2.330410 2.322328 3.551249 4.436506 20 H 3.734376 2.535094 2.613023 3.922580 4.655868 11 12 13 14 15 11 C 0.000000 12 H 1.096957 0.000000 13 H 1.089027 1.762727 0.000000 14 H 1.089490 1.755955 1.769905 0.000000 15 O 4.997773 5.416951 5.062040 5.830692 0.000000 16 O 5.223174 5.370238 5.270575 6.193294 1.431693 17 H 6.029631 6.139341 6.161743 6.967266 1.858995 18 O 3.009527 3.796852 2.659024 3.730642 2.901429 19 O 4.048202 4.631251 3.484798 4.898588 2.885281 20 H 4.689692 5.267683 4.276676 5.534475 2.205210 16 17 18 19 20 16 O 0.000000 17 H 0.961066 0.000000 18 O 3.582430 4.443710 0.000000 19 O 3.251804 4.146743 1.428037 0.000000 20 H 2.746160 3.535952 1.875884 0.965557 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 -0.113577 2.399444 -1.116243 2 6 0 0.752549 1.741399 -1.096636 3 1 0 0.726752 1.119196 -1.988151 4 1 0 1.652736 2.351308 -1.107735 5 6 0 0.719608 0.880104 0.148047 6 1 0 0.766041 1.495883 1.049871 7 6 0 -0.504834 -0.029328 0.231741 8 1 0 -0.364904 -0.738992 1.053046 9 6 0 -1.770768 0.718835 0.404588 10 1 0 -1.748162 1.798463 0.456517 11 6 0 -3.046415 0.002302 0.629116 12 1 0 -3.242722 -0.128760 1.700377 13 1 0 -3.022318 -0.988268 0.177263 14 1 0 -3.892031 0.552675 0.218007 15 8 0 1.919574 0.103333 0.075511 16 8 0 2.099259 -0.544215 1.339686 17 1 0 2.896299 -0.101689 1.643897 18 8 0 -0.628565 -0.812309 -0.967024 19 8 0 0.158468 -1.995797 -0.828371 20 1 0 1.051144 -1.647230 -0.946404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0570468 1.1364275 0.9971324 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 508.7202574170 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 = 508.7088073867 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 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010177 -0.000157 0.001985 Ang= 1.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.023838 0.000381 -0.003969 Ang= -2.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836043715 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000317075 -0.000246419 0.000339585 2 6 -0.000295034 -0.000721877 -0.000073289 3 1 0.000011140 0.000012263 0.000536261 4 1 0.000393464 -0.000422962 0.000218598 5 6 0.002275406 0.000483530 0.000968496 6 1 -0.000160382 -0.000570678 -0.000651669 7 6 -0.000763310 0.000386473 0.002271553 8 1 -0.000002529 0.000360377 -0.000602022 9 6 -0.000600739 -0.000813356 -0.000383478 10 1 0.000046496 -0.000513037 -0.000282218 11 6 -0.000301877 -0.000184332 0.000311276 12 1 -0.000227621 0.000229136 -0.000595252 13 1 -0.000132609 0.000459895 0.000165187 14 1 -0.000603894 -0.000092260 0.000058159 15 8 -0.001281754 0.000766015 -0.002989377 16 8 0.000625263 -0.000749420 0.003336089 17 1 0.000941795 0.000194310 -0.001602680 18 8 0.000457540 0.002273304 -0.001952827 19 8 -0.001099550 -0.002040677 0.001437344 20 1 0.001035272 0.001189717 -0.000509737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003336089 RMS 0.001032923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003535314 RMS 0.000831248 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00408 0.00489 0.00860 0.00876 Eigenvalues --- 0.00887 0.00889 0.01071 0.02341 0.03915 Eigenvalues --- 0.04692 0.04959 0.05330 0.05662 0.05739 Eigenvalues --- 0.07202 0.07306 0.07608 0.08246 0.13392 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.16750 0.17941 Eigenvalues --- 0.19347 0.19659 0.22038 0.23010 0.26005 Eigenvalues --- 0.28668 0.29924 0.33024 0.33198 0.33443 Eigenvalues --- 0.33732 0.33855 0.34082 0.34228 0.34293 Eigenvalues --- 0.34375 0.34783 0.35320 0.36435 0.37382 Eigenvalues --- 0.37918 0.39603 0.51754 0.52739 RFO step: Lambda=-4.76798538D-04 EMin= 2.53514951D-03 Quartic linear search produced a step of -0.00679. Iteration 1 RMS(Cart)= 0.02845669 RMS(Int)= 0.00047980 Iteration 2 RMS(Cart)= 0.00045521 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00040 0.00001 -0.00060 -0.00059 2.05529 R2 2.05503 0.00045 0.00001 -0.00019 -0.00018 2.05485 R3 2.05490 0.00056 0.00001 -0.00001 0.00000 2.05489 R4 2.86102 0.00163 0.00001 0.00368 0.00369 2.86470 R5 2.06545 0.00085 0.00001 0.00151 0.00152 2.06697 R6 2.88660 0.00251 0.00000 0.00800 0.00801 2.89461 R7 2.70472 0.00028 0.00002 -0.00257 -0.00255 2.70217 R8 2.06815 0.00068 0.00001 0.00089 0.00090 2.06904 R9 2.79795 0.00211 0.00000 0.00540 0.00541 2.80336 R10 2.71582 -0.00016 0.00003 -0.00469 -0.00466 2.71116 R11 2.04301 0.00053 0.00001 0.00005 0.00006 2.04306 R12 2.79725 0.00130 0.00001 0.00167 0.00168 2.79893 R13 2.07295 0.00065 0.00001 0.00014 0.00016 2.07310 R14 2.05796 0.00048 0.00001 -0.00010 -0.00009 2.05788 R15 2.05884 0.00054 0.00001 -0.00022 -0.00021 2.05863 R16 2.70551 -0.00158 0.00006 -0.01347 -0.01341 2.69210 R17 1.81615 0.00122 0.00002 -0.00116 -0.00114 1.81502 R18 2.69860 -0.00081 0.00005 -0.01058 -0.01053 2.68807 R19 1.82464 0.00046 0.00002 -0.00242 -0.00240 1.82224 A1 1.88853 -0.00034 0.00000 -0.00271 -0.00271 1.88582 A2 1.89612 -0.00023 0.00000 -0.00086 -0.00087 1.89525 A3 1.91941 0.00031 -0.00001 0.00291 0.00290 1.92232 A4 1.90941 -0.00028 0.00000 -0.00185 -0.00185 1.90756 A5 1.92620 0.00027 0.00001 0.00017 0.00018 1.92638 A6 1.92355 0.00026 0.00000 0.00222 0.00221 1.92576 A7 1.93574 -0.00009 0.00001 -0.00535 -0.00537 1.93037 A8 1.98360 0.00001 0.00001 -0.00056 -0.00061 1.98300 A9 1.82228 -0.00009 -0.00002 0.00539 0.00536 1.82763 A10 1.90103 -0.00029 0.00001 -0.00666 -0.00666 1.89437 A11 1.88805 -0.00002 0.00001 -0.00027 -0.00023 1.88782 A12 1.93019 0.00050 -0.00001 0.00813 0.00810 1.93829 A13 1.90148 0.00013 0.00001 -0.00198 -0.00200 1.89948 A14 1.97242 -0.00058 0.00001 -0.00263 -0.00268 1.96975 A15 1.92588 0.00065 -0.00002 0.00888 0.00885 1.93474 A16 1.92770 -0.00009 0.00002 -0.00754 -0.00753 1.92017 A17 1.85844 -0.00045 0.00000 -0.00349 -0.00348 1.85497 A18 1.87451 0.00035 -0.00001 0.00685 0.00682 1.88133 A19 2.08558 -0.00018 0.00000 -0.00069 -0.00070 2.08487 A20 2.10591 0.00033 0.00001 0.00043 0.00043 2.10634 A21 2.08764 -0.00015 0.00000 -0.00046 -0.00047 2.08717 A22 1.93926 0.00012 0.00001 -0.00022 -0.00022 1.93905 A23 1.93724 0.00011 0.00000 0.00024 0.00024 1.93748 A24 1.94670 0.00036 0.00000 0.00314 0.00314 1.94983 A25 1.87599 -0.00019 0.00000 -0.00162 -0.00162 1.87437 A26 1.86498 -0.00023 0.00000 -0.00101 -0.00102 1.86396 A27 1.89664 -0.00021 0.00000 -0.00075 -0.00075 1.89588 A28 1.88172 0.00354 -0.00004 0.02003 0.01999 1.90171 A29 1.74703 0.00257 -0.00006 0.02449 0.02443 1.77146 A30 1.89978 0.00232 -0.00005 0.01739 0.01733 1.91711 A31 1.77060 0.00280 -0.00006 0.02602 0.02596 1.79656 D1 -1.07975 0.00003 0.00001 -0.00721 -0.00720 -1.08695 D2 1.06898 -0.00041 0.00003 -0.02054 -0.02051 1.04847 D3 -3.10944 0.00015 0.00001 -0.00733 -0.00732 -3.11676 D4 3.12116 0.00008 0.00001 -0.00580 -0.00580 3.11536 D5 -1.01330 -0.00036 0.00003 -0.01914 -0.01910 -1.03240 D6 1.09147 0.00020 0.00001 -0.00593 -0.00592 1.08555 D7 1.01026 0.00010 0.00000 -0.00504 -0.00504 1.00522 D8 -3.12419 -0.00034 0.00003 -0.01838 -0.01835 3.14064 D9 -1.01943 0.00022 0.00000 -0.00517 -0.00516 -1.02459 D10 2.96447 0.00039 0.00011 0.03098 0.03109 2.99556 D11 -1.16900 -0.00002 0.00015 0.01803 0.01817 -1.15083 D12 0.93005 0.00049 0.00012 0.03131 0.03143 0.96147 D13 -1.15109 0.00006 0.00013 0.01853 0.01867 -1.13242 D14 0.99862 -0.00035 0.00017 0.00557 0.00575 1.00437 D15 3.09767 0.00016 0.00014 0.01885 0.01901 3.11667 D16 0.92158 0.00016 0.00014 0.01895 0.01908 0.94066 D17 3.07130 -0.00025 0.00017 0.00599 0.00616 3.07746 D18 -1.11284 0.00026 0.00015 0.01927 0.01942 -1.09343 D19 2.94519 0.00007 0.00004 0.00969 0.00971 2.95490 D20 0.88261 0.00024 0.00003 0.01323 0.01327 0.89588 D21 -1.19793 0.00030 0.00003 0.01674 0.01679 -1.18115 D22 0.00091 0.00018 0.00003 -0.01514 -0.01512 -0.01421 D23 -3.04353 0.00023 0.00001 -0.00660 -0.00660 -3.05013 D24 2.13603 -0.00013 0.00005 -0.02515 -0.02508 2.11095 D25 -0.90841 -0.00007 0.00004 -0.01661 -0.01655 -0.92496 D26 -2.12726 -0.00051 0.00005 -0.02941 -0.02936 -2.15662 D27 1.11149 -0.00045 0.00004 -0.02087 -0.02084 1.09065 D28 1.50835 0.00044 0.00008 0.01817 0.01822 1.52657 D29 -0.55268 0.00021 0.00009 0.01781 0.01790 -0.53477 D30 -2.61792 0.00036 0.00008 0.02492 0.02503 -2.59288 D31 1.59942 -0.00011 0.00002 -0.01114 -0.01112 1.58830 D32 -0.48712 -0.00002 0.00002 -0.00911 -0.00910 -0.49622 D33 -2.60485 -0.00008 0.00002 -0.01049 -0.01047 -2.61532 D34 -1.44490 -0.00005 0.00000 -0.00257 -0.00257 -1.44747 D35 2.75174 0.00003 0.00000 -0.00055 -0.00055 2.75119 D36 0.63401 -0.00002 0.00000 -0.00192 -0.00192 0.63209 D37 -1.98325 0.00012 -0.00003 0.02992 0.02990 -1.95335 D38 -1.31082 0.00074 0.00067 0.03340 0.03407 -1.27675 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.138909 0.001800 NO RMS Displacement 0.028499 0.001200 NO Predicted change in Energy=-2.417335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140485 -2.439289 1.041030 2 6 0 0.738335 -1.798526 1.041738 3 1 0 0.727070 -1.212219 1.957442 4 1 0 1.625609 -2.427025 1.028390 5 6 0 0.720380 -0.886576 -0.169084 6 1 0 0.758484 -1.471853 -1.092328 7 6 0 -0.502696 0.033822 -0.226035 8 1 0 -0.364898 0.754857 -1.038381 9 6 0 -1.773554 -0.707651 -0.415320 10 1 0 -1.751880 -1.784503 -0.509074 11 6 0 -3.050082 0.017800 -0.610092 12 1 0 -3.246552 0.192412 -1.675176 13 1 0 -3.025399 0.989936 -0.119968 14 1 0 -3.897489 -0.546123 -0.221964 15 8 0 1.929248 -0.129106 -0.071273 16 8 0 2.130431 0.580951 -1.289805 17 1 0 2.904289 0.136465 -1.644866 18 8 0 -0.619389 0.803244 0.979241 19 8 0 0.140630 2.000069 0.863530 20 1 0 1.049662 1.686190 0.934149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087613 0.000000 3 H 1.760160 1.087381 0.000000 4 H 1.766181 1.087402 1.773770 0.000000 5 C 2.148576 1.515937 2.151325 2.150899 0.000000 6 H 2.509042 2.159018 3.060963 2.482278 1.093792 7 C 2.802308 2.550472 2.798663 3.486980 1.531761 8 H 3.817968 3.473296 3.746564 4.284627 2.151234 9 C 2.790419 3.102033 3.483921 4.073678 2.512439 10 H 2.329841 2.933664 3.543501 3.766173 2.652156 11 C 4.150813 4.514387 4.729911 5.524842 3.902405 12 H 4.894004 5.217737 5.564043 6.157002 4.378251 13 H 4.629280 4.826052 4.821426 5.884405 4.189818 14 H 4.392529 4.965513 5.155584 5.967058 4.630703 15 O 3.295142 2.333245 2.595005 2.565519 1.429927 16 O 4.439786 3.610530 3.966042 3.831030 2.323337 17 H 4.808242 3.956436 4.419938 3.918265 2.827367 18 O 3.278290 2.935392 2.613794 3.934090 2.443179 19 O 4.451790 3.849459 3.443741 4.672419 3.120116 20 H 4.295050 3.500249 3.090626 4.154411 2.818631 6 7 8 9 10 6 H 0.000000 7 C 2.146648 0.000000 8 H 2.494621 1.094891 0.000000 9 C 2.730121 1.483472 2.124017 0.000000 10 H 2.596124 2.224157 2.941468 1.081143 0.000000 11 C 4.117863 2.576224 2.817251 1.481128 2.223473 12 H 4.376049 3.107074 3.004295 2.137072 2.738984 13 H 4.617755 2.699896 2.824361 2.129824 3.077461 14 H 4.826240 3.443976 3.852050 2.138826 2.493924 15 O 2.053342 2.442305 2.641930 3.763486 4.059891 16 O 2.476941 2.892112 2.513985 4.203131 4.612726 17 H 2.737967 3.692041 3.381984 4.909840 5.163337 18 O 3.371350 1.434684 2.034185 2.357902 3.192812 19 O 4.032538 2.338193 2.328815 3.554055 4.448440 20 H 3.763593 2.546795 2.599853 3.939809 4.687989 11 12 13 14 15 11 C 0.000000 12 H 1.097039 0.000000 13 H 1.088981 1.761711 0.000000 14 H 1.089381 1.755271 1.769300 0.000000 15 O 5.010553 5.428148 5.079681 5.843584 0.000000 16 O 5.255175 5.404759 5.302676 6.224660 1.424596 17 H 6.044781 6.151170 6.181822 6.982461 1.870140 18 O 3.008517 3.784315 2.651793 3.742944 2.910053 19 O 4.035046 4.602788 3.465744 4.895692 2.933666 20 H 4.687868 5.243798 4.266387 5.549246 2.253851 16 17 18 19 20 16 O 0.000000 17 H 0.960465 0.000000 18 O 3.572043 4.443741 0.000000 19 O 3.257307 4.171676 1.422466 0.000000 20 H 2.708429 3.534488 1.888745 0.964285 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 -0.132527 2.414654 -1.091101 2 6 0 0.742887 1.769329 -1.080716 3 1 0 0.725150 1.162919 -1.983129 4 1 0 1.633512 2.393202 -1.084493 5 6 0 0.724578 0.884577 0.150114 6 1 0 0.769176 1.489980 1.059992 7 6 0 -0.503125 -0.027758 0.231853 8 1 0 -0.366144 -0.731321 1.059512 9 6 0 -1.769342 0.724537 0.409158 10 1 0 -1.741634 1.803072 0.478899 11 6 0 -3.048958 0.010443 0.624545 12 1 0 -3.242421 -0.139439 1.693938 13 1 0 -3.031218 -0.972447 0.156044 14 1 0 -3.894799 0.570153 0.227016 15 8 0 1.929059 0.118650 0.064835 16 8 0 2.130978 -0.565266 1.298108 17 1 0 2.908477 -0.117168 1.640448 18 8 0 -0.628322 -0.823094 -0.955617 19 8 0 0.125784 -2.021117 -0.816070 20 1 0 1.036196 -1.713762 -0.896885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0469365 1.1375103 0.9838162 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 507.7201680528 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 = 507.7087291300 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001524 -0.002736 0.000948 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836111279 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000446773 -0.000186294 -0.000179344 2 6 0.000553287 0.000678598 -0.000061329 3 1 0.000096910 0.000349886 0.000607001 4 1 0.000510945 -0.000273643 0.000084871 5 6 -0.000128557 0.000221695 -0.000915405 6 1 -0.000290560 -0.000351899 -0.000623948 7 6 0.000509740 0.000802650 -0.000336521 8 1 0.000465261 0.000324007 -0.000808184 9 6 -0.000063689 0.000118625 0.000546931 10 1 0.000131843 -0.000398903 -0.000300138 11 6 0.000116912 0.000016629 0.000152406 12 1 -0.000151154 0.000193143 -0.000622231 13 1 -0.000046227 0.000477077 0.000241211 14 1 -0.000396022 -0.000352494 0.000176167 15 8 0.000593124 -0.000106340 0.002041454 16 8 -0.002783069 0.001728055 -0.000488412 17 1 0.001435219 -0.001624054 0.000006571 18 8 0.000156055 -0.001375842 0.001480572 19 8 -0.001505239 0.001665238 -0.001564383 20 1 0.001241993 -0.001906135 0.000562710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783069 RMS 0.000859535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099559 RMS 0.000739252 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -6.76D-05 DEPred=-2.42D-04 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.21D-01 DXMaxT set to 2.27D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00256 0.00406 0.00467 0.00814 0.00845 Eigenvalues --- 0.00877 0.00891 0.01069 0.02375 0.04268 Eigenvalues --- 0.04659 0.04942 0.05277 0.05647 0.05716 Eigenvalues --- 0.07180 0.07305 0.07580 0.08352 0.15684 Eigenvalues --- 0.15946 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16046 0.16662 0.16863 0.18343 Eigenvalues --- 0.19611 0.20791 0.22053 0.24459 0.26021 Eigenvalues --- 0.28663 0.29787 0.32773 0.33196 0.33368 Eigenvalues --- 0.33752 0.33917 0.34086 0.34232 0.34297 Eigenvalues --- 0.34369 0.34934 0.35400 0.36400 0.37424 Eigenvalues --- 0.38074 0.39813 0.51984 0.53963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.12003279D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59466 0.40534 Iteration 1 RMS(Cart)= 0.02327198 RMS(Int)= 0.00023083 Iteration 2 RMS(Cart)= 0.00025796 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05529 0.00047 0.00024 0.00100 0.00124 2.05653 R2 2.05485 0.00070 0.00007 0.00151 0.00158 2.05643 R3 2.05489 0.00057 0.00000 0.00142 0.00142 2.05631 R4 2.86470 0.00003 -0.00150 0.00233 0.00084 2.86554 R5 2.06697 0.00070 -0.00061 0.00223 0.00162 2.06858 R6 2.89461 -0.00061 -0.00325 0.00289 -0.00036 2.89425 R7 2.70217 -0.00053 0.00103 -0.00125 -0.00022 2.70195 R8 2.06904 0.00087 -0.00036 0.00226 0.00189 2.07094 R9 2.80336 0.00030 -0.00219 0.00341 0.00122 2.80457 R10 2.71116 -0.00046 0.00189 -0.00194 -0.00005 2.71111 R11 2.04306 0.00043 -0.00002 0.00114 0.00112 2.04418 R12 2.79893 0.00058 -0.00068 0.00245 0.00177 2.80069 R13 2.07310 0.00066 -0.00006 0.00173 0.00167 2.07478 R14 2.05788 0.00053 0.00004 0.00127 0.00130 2.05918 R15 2.05863 0.00055 0.00008 0.00133 0.00141 2.06005 R16 2.69210 0.00027 0.00544 -0.00386 0.00158 2.69367 R17 1.81502 0.00191 0.00046 0.00250 0.00296 1.81797 R18 2.68807 -0.00026 0.00427 -0.00348 0.00079 2.68886 R19 1.82224 0.00183 0.00097 0.00172 0.00269 1.82493 A1 1.88582 0.00012 0.00110 -0.00087 0.00023 1.88605 A2 1.89525 0.00012 0.00035 0.00008 0.00043 1.89568 A3 1.92232 -0.00031 -0.00118 0.00002 -0.00116 1.92116 A4 1.90756 -0.00010 0.00075 -0.00135 -0.00060 1.90696 A5 1.92638 0.00008 -0.00007 0.00074 0.00067 1.92705 A6 1.92576 0.00009 -0.00090 0.00132 0.00042 1.92619 A7 1.93037 0.00009 0.00218 0.00074 0.00293 1.93330 A8 1.98300 0.00064 0.00025 0.00073 0.00098 1.98398 A9 1.82763 -0.00038 -0.00217 -0.00157 -0.00374 1.82390 A10 1.89437 -0.00013 0.00270 -0.00171 0.00100 1.89537 A11 1.88782 0.00048 0.00009 0.00323 0.00332 1.89114 A12 1.93829 -0.00069 -0.00328 -0.00121 -0.00449 1.93380 A13 1.89948 -0.00036 0.00081 -0.00257 -0.00175 1.89772 A14 1.96975 0.00107 0.00109 0.00170 0.00281 1.97256 A15 1.93474 -0.00124 -0.00359 -0.00106 -0.00465 1.93009 A16 1.92017 -0.00017 0.00305 -0.00131 0.00175 1.92191 A17 1.85497 0.00058 0.00141 0.00023 0.00162 1.85659 A18 1.88133 0.00010 -0.00277 0.00295 0.00020 1.88153 A19 2.08487 -0.00015 0.00029 -0.00117 -0.00088 2.08399 A20 2.10634 0.00009 -0.00017 0.00062 0.00045 2.10679 A21 2.08717 0.00005 0.00019 -0.00025 -0.00006 2.08711 A22 1.93905 0.00011 0.00009 0.00053 0.00062 1.93966 A23 1.93748 0.00008 -0.00010 0.00053 0.00043 1.93791 A24 1.94983 -0.00013 -0.00127 0.00087 -0.00040 1.94943 A25 1.87437 -0.00008 0.00066 -0.00099 -0.00034 1.87403 A26 1.86396 0.00000 0.00041 -0.00061 -0.00020 1.86377 A27 1.89588 0.00001 0.00031 -0.00045 -0.00014 1.89574 A28 1.90171 -0.00281 -0.00810 0.00158 -0.00652 1.89519 A29 1.77146 -0.00184 -0.00990 0.00284 -0.00707 1.76440 A30 1.91711 -0.00310 -0.00703 -0.00151 -0.00853 1.90858 A31 1.79656 -0.00261 -0.01052 0.00080 -0.00972 1.78684 D1 -1.08695 0.00001 0.00292 -0.00417 -0.00125 -1.08820 D2 1.04847 0.00036 0.00831 -0.00532 0.00299 1.05147 D3 -3.11676 -0.00038 0.00297 -0.00745 -0.00448 -3.12124 D4 3.11536 0.00001 0.00235 -0.00357 -0.00122 3.11414 D5 -1.03240 0.00036 0.00774 -0.00472 0.00302 -1.02938 D6 1.08555 -0.00038 0.00240 -0.00685 -0.00445 1.08110 D7 1.00522 0.00002 0.00204 -0.00323 -0.00118 1.00403 D8 3.14064 0.00038 0.00744 -0.00438 0.00306 -3.13948 D9 -1.02459 -0.00037 0.00209 -0.00650 -0.00441 -1.02900 D10 2.99556 -0.00061 -0.01260 -0.00946 -0.02205 2.97351 D11 -1.15083 -0.00036 -0.00737 -0.01183 -0.01919 -1.17002 D12 0.96147 -0.00039 -0.01274 -0.00760 -0.02034 0.94114 D13 -1.13242 -0.00015 -0.00757 -0.00927 -0.01684 -1.14926 D14 1.00437 0.00009 -0.00233 -0.01164 -0.01398 0.99040 D15 3.11667 0.00007 -0.00770 -0.00741 -0.01512 3.10155 D16 0.94066 -0.00006 -0.00773 -0.00710 -0.01482 0.92584 D17 3.07746 0.00018 -0.00250 -0.00947 -0.01196 3.06550 D18 -1.09343 0.00016 -0.00787 -0.00523 -0.01311 -1.10653 D19 2.95490 0.00000 -0.00393 0.01067 0.00674 2.96164 D20 0.89588 -0.00013 -0.00538 0.00909 0.00371 0.89959 D21 -1.18115 0.00014 -0.00680 0.00988 0.00308 -1.17806 D22 -0.01421 -0.00048 0.00613 -0.01954 -0.01340 -0.02762 D23 -3.05013 -0.00041 0.00267 -0.01080 -0.00813 -3.05825 D24 2.11095 -0.00033 0.01016 -0.02261 -0.01245 2.09850 D25 -0.92496 -0.00026 0.00671 -0.01388 -0.00718 -0.93214 D26 -2.15662 0.00032 0.01190 -0.02139 -0.00949 -2.16610 D27 1.09065 0.00039 0.00845 -0.01266 -0.00421 1.08644 D28 1.52657 -0.00090 -0.00739 -0.01182 -0.01920 1.50737 D29 -0.53477 -0.00015 -0.00726 -0.00832 -0.01557 -0.55034 D30 -2.59288 -0.00030 -0.01015 -0.00839 -0.01855 -2.61143 D31 1.58830 -0.00007 0.00451 -0.01004 -0.00553 1.58277 D32 -0.49622 -0.00010 0.00369 -0.00948 -0.00580 -0.50201 D33 -2.61532 -0.00008 0.00424 -0.00988 -0.00564 -2.62095 D34 -1.44747 0.00001 0.00104 -0.00124 -0.00020 -1.44767 D35 2.75119 -0.00001 0.00022 -0.00068 -0.00046 2.75073 D36 0.63209 0.00000 0.00078 -0.00108 -0.00030 0.63179 D37 -1.95335 0.00036 -0.01212 0.05935 0.04723 -1.90612 D38 -1.27675 -0.00051 -0.01381 0.01159 -0.00222 -1.27897 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.093562 0.001800 NO RMS Displacement 0.023323 0.001200 NO Predicted change in Energy=-1.055887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128935 -2.427536 1.062475 2 6 0 0.747860 -1.782950 1.054196 3 1 0 0.737255 -1.187170 1.964770 4 1 0 1.638464 -2.408095 1.044627 5 6 0 0.721270 -0.883727 -0.166500 6 1 0 0.759868 -1.476307 -1.086070 7 6 0 -0.503463 0.033868 -0.227806 8 1 0 -0.358816 0.760386 -1.035413 9 6 0 -1.773890 -0.706559 -0.428763 10 1 0 -1.749789 -1.782321 -0.539679 11 6 0 -3.051574 0.020099 -0.618503 12 1 0 -3.243635 0.212013 -1.682325 13 1 0 -3.031767 0.984812 -0.112225 14 1 0 -3.900220 -0.552312 -0.243635 15 8 0 1.925186 -0.118031 -0.073435 16 8 0 2.111493 0.586336 -1.298593 17 1 0 2.861166 0.113028 -1.672052 18 8 0 -0.625477 0.793874 0.982875 19 8 0 0.158309 1.976789 0.878057 20 1 0 1.058410 1.636679 0.960153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088269 0.000000 3 H 1.761514 1.088216 0.000000 4 H 1.767597 1.088152 1.774684 0.000000 5 C 2.148622 1.516380 2.152823 2.152156 0.000000 6 H 2.512181 2.162154 3.064594 2.485966 1.094646 7 C 2.804212 2.551503 2.799590 3.488571 1.531571 8 H 3.823196 3.472716 3.741049 4.284270 2.150512 9 C 2.809168 3.117211 3.502262 4.087819 2.515152 10 H 2.368621 2.962885 3.579366 3.792345 2.655723 11 C 4.166344 4.525992 4.741943 5.537020 3.905836 12 H 4.919604 5.234545 5.577321 6.175446 4.383930 13 H 4.631465 4.827694 4.820471 5.887375 4.192811 14 H 4.409646 4.980310 5.175546 5.981687 4.634000 15 O 3.292950 2.330151 2.590081 2.564502 1.429813 16 O 4.435942 3.606747 3.960226 3.831586 2.318499 17 H 4.782553 3.936143 4.407719 3.902743 2.799886 18 O 3.260425 2.920815 2.597247 3.921970 2.439085 19 O 4.417533 3.809755 3.395109 4.630963 3.096865 20 H 4.235340 3.434989 3.014385 4.087029 2.781269 6 7 8 9 10 6 H 0.000000 7 C 2.147849 0.000000 8 H 2.501364 1.095892 0.000000 9 C 2.728460 1.484116 2.126590 0.000000 10 H 2.586613 2.224665 2.940394 1.081733 0.000000 11 C 4.121280 2.577926 2.823612 1.482063 2.224764 12 H 4.385657 3.107395 3.006890 2.139005 2.741274 13 H 4.624066 2.703696 2.836778 2.131476 3.079482 14 H 4.824924 3.447001 3.858968 2.139940 2.494978 15 O 2.056285 2.438286 2.629388 3.762417 4.061118 16 O 2.475187 2.879201 2.490378 4.186213 4.593036 17 H 2.699040 3.662355 3.345545 4.868392 5.112291 18 O 3.369486 1.434658 2.036103 2.358574 3.196721 19 O 4.017903 2.331484 2.325601 3.555493 4.447664 20 H 3.737224 2.533712 2.599751 3.929603 4.671728 11 12 13 14 15 11 C 0.000000 12 H 1.097924 0.000000 13 H 1.089670 1.762760 0.000000 14 H 1.090129 1.756453 1.770376 0.000000 15 O 5.008425 5.423482 5.078301 5.844050 0.000000 16 O 5.238359 5.381892 5.293333 6.208877 1.425431 17 H 6.006588 6.105613 6.157900 6.942579 1.866821 18 O 3.008170 3.781086 2.650648 3.747064 2.907446 19 O 4.046193 4.609036 3.484431 4.911844 2.900941 20 H 4.690145 5.245947 4.278373 5.552369 2.213281 16 17 18 19 20 16 O 0.000000 17 H 0.962030 0.000000 18 O 3.569198 4.434960 0.000000 19 O 3.238224 4.157174 1.422883 0.000000 20 H 2.704467 3.535527 1.883166 0.965710 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 -0.119421 2.401593 -1.113891 2 6 0 0.755069 1.754279 -1.089764 3 1 0 0.743587 1.138081 -1.986638 4 1 0 1.647873 2.376343 -1.093062 5 6 0 0.723626 0.883014 0.150928 6 1 0 0.763078 1.496118 1.056907 7 6 0 -0.504439 -0.028643 0.231219 8 1 0 -0.363471 -0.737199 1.055268 9 6 0 -1.772501 0.720609 0.413539 10 1 0 -1.744732 1.798514 0.500118 11 6 0 -3.053014 0.002931 0.617835 12 1 0 -3.247202 -0.164177 1.685450 13 1 0 -3.035943 -0.973058 0.133547 14 1 0 -3.899112 0.569694 0.228888 15 8 0 1.924941 0.111177 0.076948 16 8 0 2.107080 -0.565929 1.317999 17 1 0 2.857921 -0.086930 1.681730 18 8 0 -0.627503 -0.815423 -0.962128 19 8 0 0.151935 -1.998413 -0.829438 20 1 0 1.053349 -1.663418 -0.917914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0549384 1.1359994 0.9914836 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 508.3061703771 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 = 508.2947177373 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-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000836 0.002804 -0.000553 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836218283 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000224273 -0.000009001 -0.000080100 2 6 0.000044627 0.000065865 -0.000142942 3 1 0.000004498 0.000071584 0.000016551 4 1 0.000084554 -0.000017890 -0.000013346 5 6 -0.000412454 -0.000136830 0.000187280 6 1 0.000030064 -0.000150891 -0.000069842 7 6 -0.000192918 0.000317164 0.000045636 8 1 0.000136364 -0.000100552 -0.000240295 9 6 0.000020731 0.000069911 0.000456120 10 1 0.000167967 -0.000110935 -0.000172477 11 6 0.000046688 -0.000009173 0.000124631 12 1 0.000016647 0.000077778 -0.000091934 13 1 0.000001796 0.000051548 0.000037166 14 1 0.000005194 -0.000105951 -0.000002278 15 8 0.000136196 0.000005502 0.000236646 16 8 -0.000163802 0.000322460 -0.000155782 17 1 0.000428911 -0.000180319 -0.000174568 18 8 -0.000405983 -0.000807940 0.000125808 19 8 -0.000126093 0.000954740 -0.000224270 20 1 0.000401283 -0.000307071 0.000137999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954740 RMS 0.000240453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695728 RMS 0.000180844 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.07D-04 DEPred=-1.06D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 3.8232D-01 2.4956D-01 Trust test= 1.01D+00 RLast= 8.32D-02 DXMaxT set to 2.50D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00265 0.00399 0.00502 0.00704 0.00868 Eigenvalues --- 0.00877 0.00892 0.01160 0.02461 0.04276 Eigenvalues --- 0.04698 0.04907 0.05401 0.05645 0.05718 Eigenvalues --- 0.07180 0.07301 0.07686 0.08275 0.15650 Eigenvalues --- 0.15945 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16093 0.16339 0.16812 0.18297 Eigenvalues --- 0.19670 0.21613 0.22068 0.24494 0.26189 Eigenvalues --- 0.28703 0.30103 0.33116 0.33256 0.33559 Eigenvalues --- 0.33761 0.33907 0.34125 0.34249 0.34289 Eigenvalues --- 0.34362 0.35000 0.35251 0.36472 0.37854 Eigenvalues --- 0.38006 0.42533 0.51522 0.52365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.93242059D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83343 0.06653 0.10004 Iteration 1 RMS(Cart)= 0.01071492 RMS(Int)= 0.00004581 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00019 -0.00015 0.00080 0.00065 2.05718 R2 2.05643 0.00005 -0.00024 0.00065 0.00040 2.05683 R3 2.05631 0.00008 -0.00024 0.00067 0.00043 2.05674 R4 2.86554 -0.00024 -0.00051 0.00002 -0.00049 2.86505 R5 2.06858 0.00014 -0.00042 0.00113 0.00071 2.06929 R6 2.89425 -0.00005 -0.00074 0.00077 0.00003 2.89428 R7 2.70195 0.00041 0.00029 0.00031 0.00061 2.70256 R8 2.07094 0.00013 -0.00040 0.00112 0.00071 2.07165 R9 2.80457 -0.00025 -0.00074 0.00046 -0.00029 2.80428 R10 2.71111 -0.00004 0.00047 -0.00091 -0.00044 2.71067 R11 2.04418 0.00013 -0.00019 0.00070 0.00051 2.04469 R12 2.80069 -0.00006 -0.00046 0.00064 0.00018 2.80088 R13 2.07478 0.00010 -0.00029 0.00084 0.00055 2.07532 R14 2.05918 0.00006 -0.00021 0.00058 0.00037 2.05955 R15 2.06005 0.00005 -0.00021 0.00057 0.00035 2.06040 R16 2.69367 0.00039 0.00108 -0.00070 0.00038 2.69406 R17 1.81797 0.00049 -0.00038 0.00164 0.00126 1.81923 R18 2.68886 0.00070 0.00092 0.00013 0.00105 2.68991 R19 1.82493 0.00049 -0.00021 0.00133 0.00112 1.82605 A1 1.88605 0.00008 0.00023 -0.00016 0.00007 1.88612 A2 1.89568 0.00011 0.00002 0.00084 0.00085 1.89653 A3 1.92116 -0.00018 -0.00010 -0.00108 -0.00118 1.91998 A4 1.90696 0.00003 0.00029 -0.00021 0.00008 1.90703 A5 1.92705 -0.00005 -0.00013 -0.00006 -0.00019 1.92686 A6 1.92619 0.00001 -0.00029 0.00067 0.00038 1.92657 A7 1.93330 0.00002 0.00005 -0.00082 -0.00077 1.93253 A8 1.98398 -0.00036 -0.00010 -0.00163 -0.00174 1.98225 A9 1.82390 0.00005 0.00009 -0.00048 -0.00039 1.82350 A10 1.89537 0.00014 0.00050 0.00011 0.00061 1.89598 A11 1.89114 -0.00008 -0.00053 0.00170 0.00117 1.89230 A12 1.93380 0.00025 -0.00006 0.00129 0.00123 1.93503 A13 1.89772 0.00003 0.00049 -0.00038 0.00011 1.89784 A14 1.97256 -0.00039 -0.00020 -0.00212 -0.00232 1.97024 A15 1.93009 0.00021 -0.00011 -0.00006 -0.00017 1.92992 A16 1.92191 0.00020 0.00046 0.00090 0.00136 1.92328 A17 1.85659 0.00005 0.00008 0.00226 0.00233 1.85892 A18 1.88153 -0.00006 -0.00072 -0.00032 -0.00104 1.88049 A19 2.08399 -0.00020 0.00022 -0.00165 -0.00143 2.08256 A20 2.10679 0.00008 -0.00012 0.00046 0.00034 2.10712 A21 2.08711 0.00011 0.00006 0.00045 0.00051 2.08762 A22 1.93966 0.00001 -0.00008 0.00022 0.00014 1.93980 A23 1.93791 0.00002 -0.00010 0.00028 0.00018 1.93809 A24 1.94943 -0.00011 -0.00025 -0.00029 -0.00054 1.94889 A25 1.87403 -0.00002 0.00022 -0.00046 -0.00024 1.87380 A26 1.86377 0.00005 0.00013 0.00005 0.00018 1.86395 A27 1.89574 0.00006 0.00010 0.00019 0.00029 1.89603 A28 1.89519 0.00046 -0.00091 0.00188 0.00096 1.89615 A29 1.76440 0.00004 -0.00127 0.00096 -0.00031 1.76409 A30 1.90858 0.00000 -0.00031 -0.00101 -0.00132 1.90726 A31 1.78684 -0.00028 -0.00098 -0.00151 -0.00249 1.78435 D1 -1.08820 -0.00003 0.00093 -0.00372 -0.00279 -1.09099 D2 1.05147 -0.00010 0.00155 -0.00540 -0.00384 1.04762 D3 -3.12124 0.00003 0.00148 -0.00505 -0.00357 -3.12481 D4 3.11414 0.00001 0.00078 -0.00280 -0.00202 3.11212 D5 -1.02938 -0.00006 0.00141 -0.00448 -0.00307 -1.03245 D6 1.08110 0.00007 0.00133 -0.00413 -0.00280 1.07830 D7 1.00403 0.00000 0.00070 -0.00295 -0.00225 1.00179 D8 -3.13948 -0.00007 0.00133 -0.00462 -0.00330 3.14041 D9 -1.02900 0.00006 0.00125 -0.00428 -0.00303 -1.03203 D10 2.97351 0.00012 0.00056 0.00542 0.00598 2.97949 D11 -1.17002 0.00012 0.00138 0.00486 0.00624 -1.16378 D12 0.94114 -0.00008 0.00024 0.00294 0.00319 0.94432 D13 -1.14926 -0.00001 0.00094 0.00329 0.00423 -1.14503 D14 0.99040 0.00000 0.00175 0.00274 0.00449 0.99489 D15 3.10155 -0.00021 0.00062 0.00082 0.00144 3.10299 D16 0.92584 0.00013 0.00056 0.00621 0.00677 0.93261 D17 3.06550 0.00013 0.00138 0.00565 0.00703 3.07253 D18 -1.10653 -0.00007 0.00024 0.00373 0.00398 -1.10255 D19 2.96164 -0.00003 -0.00209 -0.00483 -0.00693 2.95471 D20 0.89959 -0.00004 -0.00195 -0.00444 -0.00638 0.89321 D21 -1.17806 -0.00030 -0.00219 -0.00639 -0.00858 -1.18664 D22 -0.02762 -0.00010 0.00375 -0.01990 -0.01615 -0.04377 D23 -3.05825 -0.00006 0.00201 -0.01225 -0.01024 -3.06849 D24 2.09850 -0.00019 0.00458 -0.02121 -0.01663 2.08187 D25 -0.93214 -0.00016 0.00285 -0.01356 -0.01071 -0.94285 D26 -2.16610 -0.00006 0.00452 -0.01822 -0.01370 -2.17981 D27 1.08644 -0.00003 0.00279 -0.01057 -0.00779 1.07866 D28 1.50737 0.00020 0.00137 0.00046 0.00184 1.50921 D29 -0.55034 0.00003 0.00080 -0.00037 0.00043 -0.54991 D30 -2.61143 -0.00020 0.00059 -0.00243 -0.00185 -2.61328 D31 1.58277 -0.00007 0.00203 -0.00989 -0.00786 1.57491 D32 -0.50201 -0.00007 0.00188 -0.00965 -0.00777 -0.50979 D33 -2.62095 -0.00007 0.00199 -0.00988 -0.00790 -2.62885 D34 -1.44767 -0.00001 0.00029 -0.00209 -0.00180 -1.44948 D35 2.75073 -0.00001 0.00013 -0.00185 -0.00172 2.74902 D36 0.63179 -0.00002 0.00024 -0.00208 -0.00184 0.62995 D37 -1.90612 -0.00014 -0.01086 -0.00013 -0.01099 -1.91711 D38 -1.27897 -0.00015 -0.00304 -0.00721 -0.01024 -1.28921 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.041426 0.001800 NO RMS Displacement 0.010713 0.001200 NO Predicted change in Energy=-1.416864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.138536 -2.421135 1.057132 2 6 0 0.741701 -1.780642 1.051315 3 1 0 0.731345 -1.184424 1.961861 4 1 0 1.629980 -2.409513 1.043945 5 6 0 0.720985 -0.881639 -0.169333 6 1 0 0.761461 -1.475296 -1.088572 7 6 0 -0.503309 0.036392 -0.233240 8 1 0 -0.359024 0.759902 -1.044117 9 6 0 -1.772488 -0.707045 -0.429802 10 1 0 -1.743685 -1.781863 -0.550911 11 6 0 -3.053844 0.016050 -0.608849 12 1 0 -3.249199 0.218960 -1.670329 13 1 0 -3.037352 0.975443 -0.092034 14 1 0 -3.898942 -0.564763 -0.238370 15 8 0 1.926017 -0.117723 -0.071287 16 8 0 2.124470 0.579871 -1.298644 17 1 0 2.883088 0.108903 -1.658466 18 8 0 -0.625748 0.798349 0.975896 19 8 0 0.157611 1.981841 0.866929 20 1 0 1.057182 1.641208 0.959032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088614 0.000000 3 H 1.762010 1.088429 0.000000 4 H 1.768603 1.088381 1.775093 0.000000 5 C 2.147799 1.516119 2.152620 2.152374 0.000000 6 H 2.511703 2.161653 3.064418 2.484898 1.095020 7 C 2.799564 2.549852 2.798791 3.487776 1.531589 8 H 3.818751 3.472289 3.742353 4.285012 2.150889 9 C 2.796226 3.109254 3.495300 4.080088 2.513113 10 H 2.360292 2.957072 3.577252 3.784063 2.651529 11 C 4.149022 4.515574 4.730470 5.527503 3.904914 12 H 4.907685 5.228101 5.568395 6.171105 4.384823 13 H 4.610907 4.815028 4.804850 5.876425 4.192831 14 H 4.389202 4.967616 5.163773 5.967949 4.631296 15 O 3.292630 2.329837 2.588200 2.565868 1.430133 16 O 4.435867 3.606436 3.960357 3.829969 2.319725 17 H 4.785998 3.936856 4.405617 3.900734 2.805954 18 O 3.257154 2.920068 2.597155 3.922157 2.438770 19 O 4.417022 3.812013 3.399012 4.634997 3.096894 20 H 4.235799 3.437602 3.015963 4.091900 2.784061 6 7 8 9 10 6 H 0.000000 7 C 2.148590 0.000000 8 H 2.500714 1.096269 0.000000 9 C 2.728568 1.483964 2.127720 0.000000 10 H 2.580469 2.223848 2.936172 1.082003 0.000000 11 C 4.124415 2.578124 2.829280 1.482160 2.225390 12 H 4.392532 3.104587 3.006305 2.139408 2.742802 13 H 4.629275 2.706128 2.850677 2.131838 3.080078 14 H 4.824030 3.448439 3.864580 2.139789 2.494823 15 O 2.057684 2.439591 2.634015 3.762282 4.057846 16 O 2.475002 2.887157 2.502985 4.194915 4.593421 17 H 2.708462 3.674808 3.363408 4.883623 5.119444 18 O 3.369842 1.434426 2.037909 2.357373 3.199753 19 O 4.017514 2.330657 2.326402 3.554841 4.448670 20 H 3.740686 2.536155 2.606712 3.930672 4.673564 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.089865 1.762998 0.000000 14 H 1.090316 1.756956 1.770872 0.000000 15 O 5.010577 5.427075 5.082369 5.844476 0.000000 16 O 5.254392 5.398585 5.315711 6.222206 1.425633 17 H 6.029716 6.133286 6.185161 6.961783 1.867213 18 O 3.003175 3.771033 2.643420 3.747841 2.906421 19 O 4.044218 4.599106 3.484283 4.915536 2.900979 20 H 4.690408 5.242255 4.279391 5.555469 2.215913 16 17 18 19 20 16 O 0.000000 17 H 0.962697 0.000000 18 O 3.575607 4.441523 0.000000 19 O 3.244035 4.160979 1.423439 0.000000 20 H 2.713419 3.540225 1.882272 0.966303 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 -0.136057 2.394265 -1.112693 2 6 0 0.742779 1.752132 -1.092845 3 1 0 0.729772 1.134383 -1.988888 4 1 0 1.632447 2.379016 -1.101746 5 6 0 0.721889 0.882558 0.148937 6 1 0 0.765023 1.497887 1.053690 7 6 0 -0.504323 -0.030955 0.236473 8 1 0 -0.360432 -0.735231 1.064178 9 6 0 -1.771575 0.719789 0.417042 10 1 0 -1.740234 1.797124 0.512427 11 6 0 -3.054250 0.004032 0.615114 12 1 0 -3.248486 -0.173057 1.681410 13 1 0 -3.040627 -0.967454 0.121317 14 1 0 -3.898616 0.577724 0.232082 15 8 0 1.925094 0.113834 0.067435 16 8 0 2.123823 -0.554718 1.310807 17 1 0 2.884004 -0.076991 1.658209 18 8 0 -0.630217 -0.821269 -0.953961 19 8 0 0.150701 -2.003569 -0.817897 20 1 0 1.050881 -1.667238 -0.919381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0604702 1.1353064 0.9890970 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 508.2338920983 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 = 508.2224413674 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-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001649 -0.001546 -0.000851 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836234650 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046946 0.000049240 0.000032702 2 6 0.000012924 -0.000146838 0.000068467 3 1 0.000000867 -0.000037047 -0.000070458 4 1 -0.000069691 0.000057215 -0.000003783 5 6 -0.000068297 -0.000182846 0.000086951 6 1 0.000111009 0.000136738 0.000089094 7 6 -0.000033526 0.000111795 0.000015903 8 1 0.000066848 -0.000063395 0.000035721 9 6 -0.000202358 -0.000001375 0.000210525 10 1 0.000053975 0.000089614 -0.000185973 11 6 -0.000058188 -0.000053582 0.000080399 12 1 0.000050305 0.000040011 0.000064489 13 1 0.000013723 -0.000079955 -0.000026432 14 1 0.000089837 -0.000002442 -0.000064215 15 8 -0.000032086 -0.000164492 0.000119240 16 8 0.000130313 0.000031424 -0.000330301 17 1 -0.000162966 0.000103436 0.000100102 18 8 -0.000239886 -0.000309876 -0.000268329 19 8 0.000363351 0.000319167 0.000093034 20 1 -0.000073101 0.000103209 -0.000047136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363351 RMS 0.000130966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506720 RMS 0.000094694 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.64D-05 DEPred=-1.42D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 4.1971D-01 1.3264D-01 Trust test= 1.16D+00 RLast= 4.42D-02 DXMaxT set to 2.50D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00261 0.00279 0.00432 0.00523 0.00865 Eigenvalues --- 0.00877 0.00895 0.01193 0.02707 0.04261 Eigenvalues --- 0.04718 0.05087 0.05635 0.05718 0.05869 Eigenvalues --- 0.07182 0.07301 0.07808 0.08287 0.15548 Eigenvalues --- 0.15818 0.15987 0.16000 0.16000 0.16010 Eigenvalues --- 0.16017 0.16112 0.16415 0.17432 0.18276 Eigenvalues --- 0.19889 0.21608 0.22001 0.24553 0.27005 Eigenvalues --- 0.28714 0.30527 0.33152 0.33334 0.33667 Eigenvalues --- 0.33909 0.34081 0.34185 0.34263 0.34350 Eigenvalues --- 0.34600 0.35081 0.35855 0.36659 0.37816 Eigenvalues --- 0.39201 0.42108 0.52023 0.57462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.48312482D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42920 -0.27574 -0.09680 -0.05666 Iteration 1 RMS(Cart)= 0.01841933 RMS(Int)= 0.00025617 Iteration 2 RMS(Cart)= 0.00028416 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 -0.00007 0.00044 0.00002 0.00045 2.05764 R2 2.05683 -0.00008 0.00040 -0.00009 0.00031 2.05715 R3 2.05674 -0.00009 0.00040 -0.00016 0.00025 2.05699 R4 2.86505 0.00007 0.00013 0.00002 0.00015 2.86520 R5 2.06929 -0.00015 0.00064 -0.00015 0.00049 2.06978 R6 2.89428 0.00007 0.00041 0.00034 0.00076 2.89504 R7 2.70256 -0.00008 0.00008 -0.00037 -0.00028 2.70228 R8 2.07165 -0.00006 0.00065 0.00023 0.00087 2.07252 R9 2.80428 0.00004 0.00037 0.00013 0.00050 2.80478 R10 2.71067 -0.00013 -0.00046 -0.00123 -0.00169 2.70898 R11 2.04469 -0.00007 0.00039 -0.00002 0.00037 2.04506 R12 2.80088 -0.00014 0.00044 -0.00050 -0.00005 2.80082 R13 2.07532 -0.00006 0.00050 0.00002 0.00052 2.07585 R14 2.05955 -0.00008 0.00035 -0.00017 0.00019 2.05973 R15 2.06040 -0.00009 0.00036 -0.00022 0.00014 2.06054 R16 2.69406 0.00026 -0.00035 0.00024 -0.00011 2.69394 R17 1.81923 -0.00022 0.00093 0.00003 0.00096 1.82020 R18 2.68991 0.00051 -0.00002 0.00155 0.00153 2.69144 R19 1.82605 -0.00011 0.00076 0.00020 0.00096 1.82700 A1 1.88612 -0.00002 -0.00009 -0.00022 -0.00031 1.88581 A2 1.89653 0.00000 0.00038 0.00069 0.00107 1.89761 A3 1.91998 0.00004 -0.00052 -0.00024 -0.00076 1.91922 A4 1.90703 0.00001 -0.00016 -0.00009 -0.00026 1.90678 A5 1.92686 -0.00002 0.00003 -0.00040 -0.00037 1.92650 A6 1.92657 -0.00001 0.00035 0.00027 0.00062 1.92719 A7 1.93253 -0.00001 -0.00019 0.00037 0.00018 1.93271 A8 1.98225 0.00006 -0.00063 0.00011 -0.00052 1.98172 A9 1.82350 0.00009 -0.00044 0.00068 0.00024 1.82375 A10 1.89598 0.00001 0.00004 0.00024 0.00028 1.89625 A11 1.89230 -0.00006 0.00100 -0.00113 -0.00013 1.89217 A12 1.93503 -0.00010 0.00030 -0.00035 -0.00005 1.93498 A13 1.89784 0.00002 -0.00033 -0.00036 -0.00070 1.89714 A14 1.97024 -0.00010 -0.00071 -0.00161 -0.00232 1.96792 A15 1.92992 0.00005 -0.00028 0.00028 -0.00001 1.92991 A16 1.92328 0.00003 0.00043 0.00076 0.00118 1.92445 A17 1.85892 -0.00006 0.00105 0.00050 0.00155 1.86047 A18 1.88049 0.00007 -0.00003 0.00057 0.00054 1.88103 A19 2.08256 -0.00010 -0.00079 -0.00195 -0.00279 2.07977 A20 2.10712 0.00011 0.00024 0.00061 0.00079 2.10792 A21 2.08762 -0.00002 0.00018 -0.00007 0.00006 2.08767 A22 1.93980 -0.00001 0.00014 -0.00009 0.00006 1.93985 A23 1.93809 -0.00002 0.00016 -0.00003 0.00013 1.93822 A24 1.94889 -0.00004 -0.00012 -0.00054 -0.00066 1.94823 A25 1.87380 0.00000 -0.00025 -0.00036 -0.00061 1.87319 A26 1.86395 0.00003 -0.00001 0.00039 0.00038 1.86432 A27 1.89603 0.00005 0.00006 0.00067 0.00073 1.89676 A28 1.89615 -0.00013 0.00054 -0.00017 0.00038 1.89653 A29 1.76409 -0.00003 0.00017 -0.00014 0.00003 1.76412 A30 1.90726 0.00023 -0.00089 0.00053 -0.00036 1.90690 A31 1.78435 0.00014 -0.00109 -0.00004 -0.00113 1.78322 D1 -1.09099 -0.00004 -0.00180 -0.00471 -0.00651 -1.09750 D2 1.04762 0.00001 -0.00235 -0.00403 -0.00638 1.04124 D3 -3.12481 -0.00001 -0.00264 -0.00394 -0.00658 -3.13139 D4 3.11212 -0.00003 -0.00138 -0.00404 -0.00542 3.10670 D5 -1.03245 0.00002 -0.00194 -0.00336 -0.00530 -1.03775 D6 1.07830 -0.00001 -0.00222 -0.00327 -0.00549 1.07281 D7 1.00179 -0.00002 -0.00143 -0.00383 -0.00526 0.99652 D8 3.14041 0.00003 -0.00199 -0.00316 -0.00514 3.13526 D9 -1.03203 0.00000 -0.00227 -0.00307 -0.00533 -1.03736 D10 2.97949 0.00000 0.00094 -0.00413 -0.00319 2.97630 D11 -1.16378 -0.00001 0.00076 -0.00451 -0.00374 -1.16752 D12 0.94432 0.00004 0.00003 -0.00468 -0.00465 0.93968 D13 -1.14503 0.00004 0.00029 -0.00340 -0.00311 -1.14814 D14 0.99489 0.00003 0.00011 -0.00377 -0.00366 0.99123 D15 3.10299 0.00008 -0.00063 -0.00394 -0.00457 3.09843 D16 0.93261 -0.00008 0.00171 -0.00483 -0.00312 0.92948 D17 3.07253 -0.00010 0.00153 -0.00521 -0.00368 3.06885 D18 -1.10255 -0.00005 0.00080 -0.00538 -0.00458 -1.10714 D19 2.95471 0.00000 -0.00139 -0.00007 -0.00146 2.95325 D20 0.89321 0.00000 -0.00142 -0.00032 -0.00174 0.89146 D21 -1.18664 0.00007 -0.00226 0.00029 -0.00197 -1.18861 D22 -0.04377 -0.00010 -0.00985 -0.03032 -0.04015 -0.08392 D23 -3.06849 -0.00004 -0.00601 -0.01634 -0.02236 -3.09085 D24 2.08187 -0.00013 -0.01047 -0.03135 -0.04181 2.04007 D25 -0.94285 -0.00007 -0.00663 -0.01737 -0.02402 -0.96686 D26 -2.17981 -0.00014 -0.00900 -0.03003 -0.03903 -2.21883 D27 1.07866 -0.00008 -0.00517 -0.01606 -0.02123 1.05742 D28 1.50921 0.00004 -0.00113 0.00067 -0.00046 1.50875 D29 -0.54991 0.00002 -0.00119 0.00066 -0.00052 -0.55044 D30 -2.61328 -0.00002 -0.00222 -0.00077 -0.00299 -2.61626 D31 1.57491 -0.00008 -0.00485 -0.01669 -0.02155 1.55336 D32 -0.50979 -0.00006 -0.00474 -0.01615 -0.02090 -0.53069 D33 -2.62885 -0.00008 -0.00485 -0.01661 -0.02147 -2.65032 D34 -1.44948 -0.00001 -0.00095 -0.00254 -0.00349 -1.45296 D35 2.74902 0.00001 -0.00084 -0.00201 -0.00284 2.74617 D36 0.62995 -0.00001 -0.00095 -0.00247 -0.00341 0.62654 D37 -1.91711 -0.00002 0.00423 -0.00620 -0.00198 -1.91909 D38 -1.28921 0.00005 -0.00281 0.00443 0.00162 -1.28759 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.084041 0.001800 NO RMS Displacement 0.018425 0.001200 NO Predicted change in Energy=-1.266485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.147133 -2.408206 1.066923 2 6 0 0.737814 -1.773877 1.056971 3 1 0 0.731770 -1.172254 1.964193 4 1 0 1.622396 -2.408190 1.052883 5 6 0 0.721204 -0.881355 -0.168584 6 1 0 0.762916 -1.479962 -1.084862 7 6 0 -0.502101 0.038153 -0.239455 8 1 0 -0.353192 0.759415 -1.052122 9 6 0 -1.769782 -0.707379 -0.439702 10 1 0 -1.733143 -1.777696 -0.595384 11 6 0 -3.055854 0.012149 -0.597846 12 1 0 -3.249186 0.251051 -1.652470 13 1 0 -3.048181 0.953214 -0.047973 14 1 0 -3.897456 -0.588107 -0.250933 15 8 0 1.926869 -0.118520 -0.072125 16 8 0 2.130332 0.570734 -1.303299 17 1 0 2.890943 0.097260 -1.656939 18 8 0 -0.629226 0.801439 0.967294 19 8 0 0.156994 1.984161 0.860030 20 1 0 1.055732 1.640845 0.955554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088855 0.000000 3 H 1.762142 1.088595 0.000000 4 H 1.769585 1.088511 1.775173 0.000000 5 C 2.147501 1.516198 2.152550 2.152988 0.000000 6 H 2.513962 2.162051 3.064701 2.484003 1.095279 7 C 2.795943 2.549816 2.800641 3.488298 1.531990 8 H 3.816626 3.472194 3.742545 4.285758 2.151068 9 C 2.792082 3.108936 3.500369 4.077676 2.511729 10 H 2.382485 2.972527 3.604690 3.791299 2.647528 11 C 4.134033 4.507796 4.723659 5.519871 3.904969 12 H 4.908104 5.228535 5.563638 6.174368 4.387284 13 H 4.578015 4.794965 4.780634 5.858773 4.193859 14 H 4.372005 4.960080 5.165051 5.956628 4.628693 15 O 3.292655 2.330003 2.585577 2.569229 1.429983 16 O 4.436089 3.606547 3.958596 3.831916 2.319867 17 H 4.788182 3.937312 4.402986 3.902516 2.807251 18 O 3.247177 2.917034 2.596455 3.921587 2.438375 19 O 4.407742 3.807753 3.393007 4.634366 3.096378 20 H 4.225412 3.430989 3.005965 4.089654 2.781562 6 7 8 9 10 6 H 0.000000 7 C 2.149337 0.000000 8 H 2.502314 1.096731 0.000000 9 C 2.725376 1.484227 2.129147 0.000000 10 H 2.560965 2.222489 2.924005 1.082201 0.000000 11 C 4.128750 2.578909 2.840626 1.482131 2.225560 12 H 4.406308 3.096516 3.000938 2.139633 2.744382 13 H 4.638959 2.712292 2.882506 2.131977 3.080074 14 H 4.817666 3.452647 3.875503 2.139359 2.493596 15 O 2.057656 2.439763 2.632460 3.761263 4.052451 16 O 2.474448 2.888790 2.503315 4.194074 4.576320 17 H 2.709871 3.677703 3.365808 4.883796 5.101424 18 O 3.369598 1.433531 2.038627 2.357337 3.211313 19 O 4.018693 2.330284 2.327363 3.556143 4.454483 20 H 3.740117 2.534465 2.606291 3.929940 4.676501 11 12 13 14 15 11 C 0.000000 12 H 1.098491 0.000000 13 H 1.089965 1.762908 0.000000 14 H 1.090390 1.757483 1.771478 0.000000 15 O 5.012084 5.424539 5.089237 5.845961 0.000000 16 O 5.263669 5.400309 5.342203 6.227730 1.425573 17 H 6.040969 6.142056 6.212457 6.966272 1.867521 18 O 2.993521 3.745702 2.627765 3.754497 2.908666 19 O 4.041859 4.573663 3.487187 4.928425 2.902179 20 H 4.687306 5.221651 4.280421 5.563984 2.215936 16 17 18 19 20 16 O 0.000000 17 H 0.963207 0.000000 18 O 3.581058 4.446802 0.000000 19 O 3.251435 4.167733 1.424247 0.000000 20 H 2.720721 3.546234 1.882504 0.966809 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 -0.146444 2.378847 -1.128337 2 6 0 0.736976 1.742738 -1.105127 3 1 0 0.726230 1.117950 -1.996509 4 1 0 1.623119 2.374697 -1.120487 5 6 0 0.722542 0.882145 0.143082 6 1 0 0.768982 1.504061 1.043471 7 6 0 -0.502752 -0.032119 0.241913 8 1 0 -0.352718 -0.732572 1.072380 9 6 0 -1.767881 0.721544 0.427302 10 1 0 -1.728066 1.795422 0.555207 11 6 0 -3.055141 0.009602 0.608438 12 1 0 -3.245303 -0.201548 1.669541 13 1 0 -3.051731 -0.945340 0.082988 14 1 0 -3.896500 0.602854 0.249108 15 8 0 1.925985 0.114017 0.062110 16 8 0 2.132139 -0.543790 1.309927 17 1 0 2.895161 -0.063293 1.648581 18 8 0 -0.636040 -0.825929 -0.944304 19 8 0 0.147656 -2.007487 -0.809330 20 1 0 1.046887 -1.669032 -0.916815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0643111 1.1343081 0.9886778 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 508.2218594206 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 = 508.2104096892 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-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002177 -0.001068 -0.000007 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836253485 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0058 = 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 0.000164180 0.000100227 0.000022093 2 6 -0.000055950 -0.000131392 0.000107195 3 1 -0.000023161 -0.000110373 -0.000147172 4 1 -0.000162892 0.000100887 -0.000040943 5 6 -0.000022500 -0.000186191 -0.000068678 6 1 0.000078217 0.000238896 0.000221601 7 6 0.000051282 -0.000180907 -0.000079395 8 1 -0.000013026 -0.000109128 0.000193137 9 6 -0.000189652 0.000047050 0.000104551 10 1 0.000034358 0.000160962 -0.000098180 11 6 -0.000174584 -0.000072814 0.000057140 12 1 0.000079931 0.000006919 0.000175596 13 1 0.000009763 -0.000157664 -0.000081439 14 1 0.000145599 0.000087003 -0.000104900 15 8 0.000087029 -0.000181135 0.000215302 16 8 0.000466481 -0.000189905 -0.000518093 17 1 -0.000574135 0.000338947 0.000291438 18 8 0.000003846 0.000225484 -0.000325521 19 8 0.000560182 -0.000346291 0.000194682 20 1 -0.000464970 0.000359424 -0.000118415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574135 RMS 0.000213893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727559 RMS 0.000142388 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= -1.88D-05 DEPred=-1.27D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 4.1971D-01 2.7322D-01 Trust test= 1.49D+00 RLast= 9.11D-02 DXMaxT set to 2.73D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00087 0.00356 0.00422 0.00524 0.00865 Eigenvalues --- 0.00881 0.00901 0.01205 0.02628 0.04365 Eigenvalues --- 0.04740 0.05068 0.05655 0.05718 0.06094 Eigenvalues --- 0.07186 0.07305 0.07820 0.08306 0.15738 Eigenvalues --- 0.15775 0.15989 0.16000 0.16003 0.16022 Eigenvalues --- 0.16040 0.16120 0.16624 0.17574 0.18254 Eigenvalues --- 0.19832 0.21564 0.22010 0.25265 0.27359 Eigenvalues --- 0.28733 0.30550 0.33194 0.33351 0.33698 Eigenvalues --- 0.33911 0.34103 0.34200 0.34264 0.34357 Eigenvalues --- 0.34760 0.35087 0.36426 0.37403 0.38339 Eigenvalues --- 0.39361 0.42058 0.52071 0.70506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.45641399D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77496 -0.34444 -0.27699 -0.05522 -0.09831 Iteration 1 RMS(Cart)= 0.03500754 RMS(Int)= 0.00077717 Iteration 2 RMS(Cart)= 0.00090243 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 -0.00019 0.00077 -0.00038 0.00039 2.05803 R2 2.05715 -0.00018 0.00064 -0.00040 0.00024 2.05738 R3 2.05699 -0.00019 0.00059 -0.00051 0.00009 2.05708 R4 2.86520 -0.00002 0.00039 -0.00059 -0.00019 2.86501 R5 2.06978 -0.00031 0.00108 -0.00068 0.00040 2.07018 R6 2.89504 -0.00002 0.00133 -0.00024 0.00110 2.89614 R7 2.70228 -0.00003 -0.00024 -0.00041 -0.00065 2.70162 R8 2.07252 -0.00022 0.00136 -0.00012 0.00124 2.07376 R9 2.80478 0.00004 0.00098 0.00014 0.00112 2.80591 R10 2.70898 -0.00009 -0.00197 -0.00178 -0.00374 2.70524 R11 2.04506 -0.00014 0.00069 -0.00023 0.00045 2.04551 R12 2.80082 -0.00013 0.00047 -0.00053 -0.00006 2.80076 R13 2.07585 -0.00018 0.00091 -0.00033 0.00059 2.07644 R14 2.05973 -0.00018 0.00050 -0.00050 -0.00001 2.05973 R15 2.06054 -0.00019 0.00046 -0.00062 -0.00016 2.06037 R16 2.69394 0.00025 -0.00100 0.00005 -0.00095 2.69299 R17 1.82020 -0.00073 0.00163 -0.00104 0.00059 1.82078 R18 2.69144 0.00006 0.00072 0.00003 0.00075 2.69219 R19 1.82700 -0.00057 0.00140 -0.00071 0.00069 1.82770 A1 1.88581 -0.00003 -0.00044 -0.00019 -0.00064 1.88518 A2 1.89761 -0.00001 0.00118 0.00066 0.00184 1.89945 A3 1.91922 0.00004 -0.00099 -0.00071 -0.00169 1.91752 A4 1.90678 0.00003 -0.00044 0.00025 -0.00019 1.90659 A5 1.92650 0.00002 -0.00024 -0.00005 -0.00030 1.92620 A6 1.92719 -0.00005 0.00093 0.00005 0.00098 1.92817 A7 1.93271 -0.00002 -0.00027 0.00030 0.00003 1.93275 A8 1.98172 0.00005 -0.00106 -0.00025 -0.00132 1.98040 A9 1.82375 0.00009 -0.00003 0.00088 0.00085 1.82460 A10 1.89625 -0.00001 -0.00003 -0.00010 -0.00013 1.89612 A11 1.89217 -0.00004 0.00089 -0.00031 0.00058 1.89275 A12 1.93498 -0.00009 0.00060 -0.00050 0.00009 1.93507 A13 1.89714 0.00002 -0.00096 -0.00081 -0.00177 1.89537 A14 1.96792 -0.00004 -0.00263 -0.00100 -0.00364 1.96428 A15 1.92991 0.00004 0.00008 0.00007 0.00016 1.93007 A16 1.92445 0.00000 0.00103 0.00089 0.00190 1.92636 A17 1.86047 -0.00012 0.00211 -0.00049 0.00162 1.86209 A18 1.88103 0.00008 0.00067 0.00139 0.00206 1.88309 A19 2.07977 -0.00012 -0.00298 -0.00293 -0.00614 2.07362 A20 2.10792 0.00016 0.00087 0.00114 0.00177 2.10969 A21 2.08767 -0.00005 0.00021 -0.00023 -0.00028 2.08739 A22 1.93985 -0.00004 0.00017 -0.00039 -0.00022 1.93964 A23 1.93822 -0.00001 0.00027 0.00000 0.00027 1.93849 A24 1.94823 0.00002 -0.00050 -0.00021 -0.00070 1.94753 A25 1.87319 0.00000 -0.00078 -0.00064 -0.00142 1.87177 A26 1.86432 0.00002 0.00024 0.00044 0.00068 1.86500 A27 1.89676 0.00002 0.00060 0.00082 0.00142 1.89818 A28 1.89653 -0.00028 0.00167 -0.00143 0.00024 1.89676 A29 1.76412 -0.00006 0.00121 -0.00088 0.00033 1.76445 A30 1.90690 0.00020 -0.00045 -0.00016 -0.00061 1.90628 A31 1.78322 0.00032 -0.00089 0.00039 -0.00050 1.78272 D1 -1.09750 0.00000 -0.00714 -0.00421 -0.01136 -1.10886 D2 1.04124 0.00001 -0.00816 -0.00430 -0.01245 1.02878 D3 -3.13139 0.00000 -0.00804 -0.00448 -0.01252 3.13928 D4 3.10670 0.00000 -0.00583 -0.00350 -0.00932 3.09737 D5 -1.03775 0.00001 -0.00684 -0.00358 -0.01042 -1.04817 D6 1.07281 0.00000 -0.00672 -0.00376 -0.01049 1.06232 D7 0.99652 -0.00002 -0.00572 -0.00381 -0.00953 0.98699 D8 3.13526 0.00000 -0.00674 -0.00390 -0.01063 3.12463 D9 -1.03736 -0.00001 -0.00662 -0.00407 -0.01070 -1.04806 D10 2.97630 0.00003 -0.00023 0.01376 0.01353 2.98983 D11 -1.16752 0.00002 -0.00137 0.01365 0.01228 -1.15524 D12 0.93968 0.00014 -0.00226 0.01479 0.01253 0.95221 D13 -1.14814 0.00004 -0.00134 0.01390 0.01256 -1.13558 D14 0.99123 0.00003 -0.00248 0.01379 0.01131 1.00254 D15 3.09843 0.00015 -0.00337 0.01493 0.01156 3.10999 D16 0.92948 -0.00007 0.00009 0.01316 0.01325 0.94273 D17 3.06885 -0.00007 -0.00105 0.01304 0.01199 3.08084 D18 -1.10714 0.00004 -0.00194 0.01419 0.01225 -1.09489 D19 2.95325 0.00004 -0.00213 0.00332 0.00119 2.95444 D20 0.89146 0.00003 -0.00222 0.00267 0.00044 0.89191 D21 -1.18861 0.00012 -0.00310 0.00328 0.00018 -1.18843 D22 -0.08392 -0.00006 -0.04162 -0.03655 -0.07812 -0.16204 D23 -3.09085 -0.00001 -0.02363 -0.01931 -0.04299 -3.13385 D24 2.04007 -0.00005 -0.04393 -0.03765 -0.08154 1.95852 D25 -0.96686 0.00000 -0.02595 -0.02041 -0.04641 -1.01328 D26 -2.21883 -0.00015 -0.04049 -0.03697 -0.07741 -2.29624 D27 1.05742 -0.00010 -0.02250 -0.01973 -0.04228 1.01514 D28 1.50875 0.00001 -0.00072 -0.00364 -0.00436 1.50440 D29 -0.55044 0.00003 -0.00085 -0.00242 -0.00327 -0.55370 D30 -2.61626 0.00005 -0.00350 -0.00391 -0.00741 -2.62368 D31 1.55336 -0.00008 -0.02202 -0.02222 -0.04427 1.50909 D32 -0.53069 -0.00004 -0.02133 -0.02116 -0.04252 -0.57320 D33 -2.65032 -0.00007 -0.02193 -0.02207 -0.04403 -2.69436 D34 -1.45296 -0.00003 -0.00376 -0.00470 -0.00843 -1.46139 D35 2.74617 0.00001 -0.00307 -0.00364 -0.00667 2.73950 D36 0.62654 -0.00002 -0.00367 -0.00455 -0.00818 0.61835 D37 -1.91909 0.00000 0.00393 0.00074 0.00467 -1.91441 D38 -1.28759 0.00008 -0.00015 -0.00865 -0.00880 -1.29639 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.158354 0.001800 NO RMS Displacement 0.035009 0.001200 NO Predicted change in Energy=-1.965027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170424 -2.391304 1.067426 2 6 0 0.722891 -1.768408 1.061004 3 1 0 0.717711 -1.163037 1.965885 4 1 0 1.600406 -2.412543 1.065384 5 6 0 0.722957 -0.880399 -0.167811 6 1 0 0.773438 -1.482564 -1.081565 7 6 0 -0.498684 0.040868 -0.255154 8 1 0 -0.343986 0.750169 -1.078086 9 6 0 -1.764851 -0.709635 -0.450765 10 1 0 -1.715260 -1.769584 -0.664599 11 6 0 -3.059839 0.001338 -0.569660 12 1 0 -3.252556 0.302387 -1.608696 13 1 0 -3.066269 0.907627 0.035824 14 1 0 -3.893959 -0.630643 -0.263710 15 8 0 1.928317 -0.119177 -0.060526 16 8 0 2.146431 0.565905 -1.290936 17 1 0 2.907740 0.087449 -1.637135 18 8 0 -0.628683 0.819035 0.939370 19 8 0 0.165288 1.996001 0.821147 20 1 0 1.061047 1.649391 0.934754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089060 0.000000 3 H 1.762003 1.088720 0.000000 4 H 1.770958 1.088559 1.775195 0.000000 5 C 2.146340 1.516096 2.152341 2.153636 0.000000 6 H 2.516912 2.162143 3.064662 2.481556 1.095490 7 C 2.787908 2.549117 2.803929 3.488441 1.532569 8 H 3.808175 3.472343 3.748775 4.286941 2.150749 9 C 2.770399 3.097629 3.494122 4.064917 2.509664 10 H 2.402700 2.987020 3.634102 3.794717 2.642414 11 C 4.093105 4.483315 4.696238 5.497096 3.904932 12 H 4.890516 5.217248 5.539686 6.170315 4.390881 13 H 4.509220 4.750778 4.725600 5.819052 4.194847 14 H 4.328576 4.936060 5.149956 5.927032 4.624661 15 O 3.292347 2.330417 2.580998 2.575796 1.429636 16 O 4.435626 3.606537 3.954410 3.836865 2.319371 17 H 4.788942 3.936715 4.397919 3.906749 2.805159 18 O 3.245409 2.921714 2.606745 3.927825 2.437388 19 O 4.407017 3.813034 3.405160 4.642679 3.092363 20 H 4.226267 3.436806 3.015105 4.099667 2.780250 6 7 8 9 10 6 H 0.000000 7 C 2.149906 0.000000 8 H 2.496748 1.097386 0.000000 9 C 2.727314 1.484822 2.131529 0.000000 10 H 2.539658 2.219333 2.898365 1.082440 0.000000 11 C 4.142225 2.580696 2.862709 1.482098 2.225550 12 H 4.435375 3.079656 2.990290 2.139687 2.747301 13 H 4.658854 2.725515 2.945575 2.132134 3.079493 14 H 4.814484 3.461053 3.895146 2.138769 2.490909 15 O 2.057933 2.440047 2.637148 3.760374 4.045293 16 O 2.474909 2.888796 2.506279 4.198930 4.556256 17 H 2.707184 3.676380 3.365331 4.886299 5.076074 18 O 3.368603 1.431549 2.038608 2.358004 3.233313 19 O 4.011306 2.328482 2.327776 3.558604 4.463578 20 H 3.735961 2.536925 2.614239 3.933239 4.685638 11 12 13 14 15 11 C 0.000000 12 H 1.098802 0.000000 13 H 1.089960 1.762233 0.000000 14 H 1.090303 1.758105 1.772305 0.000000 15 O 5.015520 5.423651 5.099951 5.848229 0.000000 16 O 5.286229 5.414746 5.389740 6.242855 1.425068 17 H 6.062913 6.164110 6.257816 6.976035 1.867527 18 O 2.975957 3.693816 2.601167 3.769747 2.901428 19 O 4.039118 4.522624 3.499178 4.955165 2.891297 20 H 4.686261 5.185628 4.288709 5.584529 2.206937 16 17 18 19 20 16 O 0.000000 17 H 0.963517 0.000000 18 O 3.569257 4.436202 0.000000 19 O 3.229705 4.148103 1.424646 0.000000 20 H 2.702905 3.530517 1.882738 0.967176 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 -0.186361 2.373066 -1.110420 2 6 0 0.708649 1.752687 -1.098698 3 1 0 0.699892 1.132150 -1.993219 4 1 0 1.584387 2.398930 -1.119004 5 6 0 0.718178 0.885502 0.144864 6 1 0 0.772296 1.503100 1.048048 7 6 0 -0.500456 -0.037330 0.254780 8 1 0 -0.339116 -0.732267 1.088619 9 6 0 -1.767492 0.713073 0.445074 10 1 0 -1.719525 1.776598 0.640752 11 6 0 -3.059856 0.000845 0.583424 12 1 0 -3.245779 -0.283161 1.628479 13 1 0 -3.067330 -0.915527 -0.006677 14 1 0 -3.897421 0.625417 0.271726 15 8 0 1.924945 0.125712 0.043415 16 8 0 2.151980 -0.537983 1.283892 17 1 0 2.913978 -0.051791 1.617571 18 8 0 -0.635232 -0.835840 -0.925707 19 8 0 0.162572 -2.008583 -0.792303 20 1 0 1.056726 -1.661612 -0.916920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0798688 1.1377211 0.9853050 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 508.5136177104 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 = 508.5021736503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001094 -0.001793 -0.002940 Ang= -0.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836266403 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0058 = 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 0.000365342 0.000051927 0.000040692 2 6 -0.000110770 -0.000099584 0.000177627 3 1 -0.000026174 -0.000117379 -0.000184144 4 1 -0.000210219 0.000118858 -0.000024505 5 6 -0.000191488 -0.000221444 -0.000033892 6 1 0.000094351 0.000297282 0.000302041 7 6 0.000275906 -0.000393801 -0.000410296 8 1 -0.000151876 -0.000126975 0.000327499 9 6 -0.000095464 0.000224836 -0.000111442 10 1 -0.000046027 0.000228229 0.000026543 11 6 -0.000261636 -0.000088093 -0.000006475 12 1 0.000101705 -0.000019304 0.000253124 13 1 0.000002193 -0.000180836 -0.000139048 14 1 0.000185293 0.000145693 -0.000105313 15 8 0.000173740 -0.000431809 0.000325435 16 8 0.000817699 -0.000265588 -0.000920785 17 1 -0.000785288 0.000510973 0.000380577 18 8 0.000240499 0.000609499 -0.000057267 19 8 0.000473595 -0.000687270 0.000398584 20 1 -0.000851381 0.000444788 -0.000238956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920785 RMS 0.000334590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011487 RMS 0.000223702 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= -1.29D-05 DEPred=-1.97D-05 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 4.5951D-01 5.4629D-01 Trust test= 6.57D-01 RLast= 1.82D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00069 0.00395 0.00459 0.00517 0.00873 Eigenvalues --- 0.00890 0.00918 0.01333 0.02578 0.04365 Eigenvalues --- 0.04749 0.05214 0.05648 0.05747 0.06081 Eigenvalues --- 0.07184 0.07309 0.07834 0.08534 0.15704 Eigenvalues --- 0.15837 0.15992 0.16003 0.16006 0.16014 Eigenvalues --- 0.16099 0.16173 0.16607 0.17434 0.18607 Eigenvalues --- 0.19858 0.21540 0.22043 0.25867 0.27635 Eigenvalues --- 0.28688 0.30537 0.33191 0.33382 0.33696 Eigenvalues --- 0.33912 0.34099 0.34220 0.34279 0.34365 Eigenvalues --- 0.34927 0.35032 0.35937 0.37558 0.39039 Eigenvalues --- 0.39614 0.42157 0.52125 0.65096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.16509245D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65002 1.16598 -1.20206 0.26287 0.12319 Iteration 1 RMS(Cart)= 0.00881267 RMS(Int)= 0.00005388 Iteration 2 RMS(Cart)= 0.00005517 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 -0.00033 -0.00017 -0.00041 -0.00058 2.05745 R2 2.05738 -0.00022 -0.00018 -0.00023 -0.00040 2.05698 R3 2.05708 -0.00024 -0.00017 -0.00029 -0.00046 2.05661 R4 2.86501 0.00004 0.00028 -0.00053 -0.00026 2.86475 R5 2.07018 -0.00041 -0.00021 -0.00055 -0.00076 2.06942 R6 2.89614 0.00020 0.00027 -0.00001 0.00025 2.89639 R7 2.70162 0.00006 -0.00021 0.00033 0.00012 2.70174 R8 2.07376 -0.00035 -0.00023 -0.00029 -0.00052 2.07324 R9 2.80591 -0.00005 -0.00003 0.00001 -0.00002 2.80589 R10 2.70524 0.00030 0.00010 -0.00025 -0.00014 2.70509 R11 2.04551 -0.00023 -0.00019 -0.00016 -0.00035 2.04517 R12 2.80076 -0.00009 -0.00031 0.00014 -0.00017 2.80059 R13 2.07644 -0.00026 -0.00020 -0.00026 -0.00046 2.07598 R14 2.05973 -0.00023 -0.00015 -0.00031 -0.00046 2.05926 R15 2.06037 -0.00026 -0.00014 -0.00041 -0.00055 2.05983 R16 2.69299 0.00059 -0.00010 0.00091 0.00081 2.69380 R17 1.82078 -0.00101 -0.00027 -0.00101 -0.00128 1.81950 R18 2.69219 -0.00042 0.00048 -0.00148 -0.00100 2.69119 R19 1.82770 -0.00098 -0.00023 -0.00095 -0.00118 1.82652 A1 1.88518 -0.00004 -0.00009 0.00018 0.00010 1.88528 A2 1.89945 -0.00010 -0.00015 -0.00015 -0.00030 1.89914 A3 1.91752 0.00018 0.00057 -0.00039 0.00018 1.91771 A4 1.90659 0.00003 -0.00010 0.00027 0.00017 1.90676 A5 1.92620 -0.00002 -0.00021 0.00030 0.00009 1.92629 A6 1.92817 -0.00005 -0.00003 -0.00021 -0.00024 1.92793 A7 1.93275 0.00003 0.00008 -0.00004 0.00004 1.93279 A8 1.98040 0.00007 0.00058 -0.00033 0.00025 1.98066 A9 1.82460 -0.00004 0.00051 -0.00016 0.00036 1.82496 A10 1.89612 -0.00005 -0.00009 -0.00014 -0.00023 1.89590 A11 1.89275 -0.00015 -0.00117 -0.00012 -0.00129 1.89146 A12 1.93507 0.00013 0.00001 0.00080 0.00081 1.93589 A13 1.89537 0.00006 0.00022 0.00004 0.00027 1.89564 A14 1.96428 0.00011 -0.00007 0.00025 0.00017 1.96445 A15 1.93007 0.00019 0.00058 0.00027 0.00086 1.93092 A16 1.92636 -0.00014 -0.00045 -0.00042 -0.00087 1.92549 A17 1.86209 -0.00007 -0.00040 -0.00007 -0.00048 1.86161 A18 1.88309 -0.00016 0.00010 -0.00009 0.00001 1.88310 A19 2.07362 -0.00005 0.00054 -0.00173 -0.00128 2.07235 A20 2.10969 0.00015 -0.00016 0.00094 0.00070 2.11039 A21 2.08739 -0.00011 -0.00005 -0.00032 -0.00045 2.08695 A22 1.93964 -0.00005 -0.00001 -0.00036 -0.00036 1.93927 A23 1.93849 0.00001 -0.00012 0.00017 0.00006 1.93855 A24 1.94753 0.00004 -0.00003 0.00023 0.00020 1.94773 A25 1.87177 -0.00002 0.00014 -0.00061 -0.00047 1.87130 A26 1.86500 0.00002 0.00002 0.00019 0.00022 1.86522 A27 1.89818 0.00001 0.00001 0.00036 0.00036 1.89854 A28 1.89676 -0.00019 0.00066 -0.00133 -0.00068 1.89609 A29 1.76445 -0.00002 0.00090 -0.00116 -0.00026 1.76418 A30 1.90628 0.00052 0.00148 -0.00060 0.00088 1.90716 A31 1.78272 0.00022 0.00141 -0.00080 0.00061 1.78333 D1 -1.10886 -0.00001 -0.00010 0.00201 0.00191 -1.10695 D2 1.02878 0.00001 0.00026 0.00156 0.00182 1.03061 D3 3.13928 0.00018 0.00094 0.00226 0.00320 -3.14071 D4 3.09737 -0.00006 -0.00023 0.00184 0.00161 3.09899 D5 -1.04817 -0.00005 0.00014 0.00139 0.00153 -1.04664 D6 1.06232 0.00012 0.00082 0.00209 0.00291 1.06523 D7 0.98699 -0.00005 0.00006 0.00144 0.00150 0.98849 D8 3.12463 -0.00004 0.00042 0.00099 0.00141 3.12604 D9 -1.04806 0.00013 0.00110 0.00169 0.00279 -1.04527 D10 2.98983 0.00000 -0.00693 0.00110 -0.00583 2.98400 D11 -1.15524 -0.00007 -0.00740 0.00076 -0.00663 -1.16187 D12 0.95221 -0.00007 -0.00690 0.00100 -0.00590 0.94631 D13 -1.13558 0.00005 -0.00649 0.00072 -0.00578 -1.14135 D14 1.00254 -0.00001 -0.00696 0.00038 -0.00657 0.99596 D15 3.10999 -0.00001 -0.00647 0.00062 -0.00584 3.10415 D16 0.94273 -0.00009 -0.00797 0.00096 -0.00701 0.93572 D17 3.08084 -0.00015 -0.00844 0.00062 -0.00781 3.07303 D18 -1.09489 -0.00015 -0.00795 0.00087 -0.00708 -1.10197 D19 2.95444 -0.00008 0.00023 -0.00199 -0.00176 2.95268 D20 0.89191 -0.00002 0.00043 -0.00181 -0.00138 0.89053 D21 -1.18843 0.00005 0.00126 -0.00204 -0.00078 -1.18921 D22 -0.16204 0.00002 0.00246 -0.01478 -0.01230 -0.17435 D23 -3.13385 0.00005 0.00175 -0.00722 -0.00548 -3.13933 D24 1.95852 0.00008 0.00238 -0.01485 -0.01246 1.94606 D25 -1.01328 0.00011 0.00166 -0.00729 -0.00564 -1.01892 D26 -2.29624 -0.00017 0.00171 -0.01521 -0.01350 -2.30974 D27 1.01514 -0.00014 0.00099 -0.00766 -0.00668 1.00847 D28 1.50440 0.00019 0.00281 0.00489 0.00769 1.51209 D29 -0.55370 0.00005 0.00247 0.00473 0.00719 -0.54651 D30 -2.62368 0.00033 0.00315 0.00530 0.00846 -2.61522 D31 1.50909 -0.00007 0.00163 -0.01156 -0.00994 1.49915 D32 -0.57320 -0.00001 0.00154 -0.01067 -0.00914 -0.58234 D33 -2.69436 -0.00005 0.00163 -0.01140 -0.00978 -2.70413 D34 -1.46139 -0.00004 0.00082 -0.00381 -0.00298 -1.46437 D35 2.73950 0.00002 0.00073 -0.00292 -0.00218 2.73732 D36 0.61835 -0.00003 0.00083 -0.00366 -0.00282 0.61553 D37 -1.91441 -0.00004 -0.00482 0.00042 -0.00440 -1.91881 D38 -1.29639 0.00020 0.00863 -0.00289 0.00574 -1.29065 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.034021 0.001800 NO RMS Displacement 0.008815 0.001200 NO Predicted change in Energy=-9.702594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.167741 -2.390260 1.073398 2 6 0 0.724801 -1.766821 1.064685 3 1 0 0.720107 -1.159477 1.967987 4 1 0 1.602457 -2.410344 1.069565 5 6 0 0.723366 -0.881854 -0.166155 6 1 0 0.771685 -1.486000 -1.078235 7 6 0 -0.497713 0.040340 -0.253912 8 1 0 -0.341342 0.751238 -1.074782 9 6 0 -1.763897 -0.708765 -0.454634 10 1 0 -1.712744 -1.765501 -0.682602 11 6 0 -3.059385 0.002039 -0.567861 12 1 0 -3.247587 0.319202 -1.602665 13 1 0 -3.069681 0.898729 0.051269 14 1 0 -3.893754 -0.635640 -0.275764 15 8 0 1.930352 -0.122356 -0.064232 16 8 0 2.146636 0.557140 -1.298553 17 1 0 2.908367 0.078811 -1.642102 18 8 0 -0.630638 0.816486 0.941516 19 8 0 0.155138 1.998405 0.824369 20 1 0 1.053286 1.657504 0.930861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088754 0.000000 3 H 1.761645 1.088506 0.000000 4 H 1.770316 1.088313 1.774929 0.000000 5 C 2.146125 1.515960 2.152126 2.153157 0.000000 6 H 2.515895 2.161750 3.064106 2.481459 1.095088 7 C 2.788987 2.549327 2.803476 3.488289 1.532703 8 H 3.809702 3.471974 3.746458 4.286279 2.150860 9 C 2.776692 3.101843 3.498929 4.068279 2.509912 10 H 2.420928 2.999107 3.648513 3.804796 2.642382 11 C 4.096148 4.484878 4.697254 5.498502 3.905360 12 H 4.897750 5.219782 5.538830 6.173667 4.390281 13 H 4.503715 4.746605 4.719376 5.815132 4.195826 14 H 4.333832 4.940387 5.157183 5.930246 4.624979 15 O 3.292353 2.330680 2.582679 2.574471 1.429699 16 O 4.435049 3.606564 3.956267 3.835372 2.319208 17 H 4.788809 3.937132 4.399384 3.905692 2.806336 18 O 3.242667 2.919908 2.604339 3.926263 2.438159 19 O 4.407568 3.815652 3.405770 4.646711 3.098373 20 H 4.230321 3.442646 3.020268 4.107093 2.785790 6 7 8 9 10 6 H 0.000000 7 C 2.149556 0.000000 8 H 2.498815 1.097113 0.000000 9 C 2.724361 1.484813 2.130693 0.000000 10 H 2.531212 2.218364 2.892840 1.082255 0.000000 11 C 4.141477 2.581122 2.864616 1.482009 2.225040 12 H 4.437153 3.075501 2.985226 2.139166 2.747407 13 H 4.660343 2.728550 2.955262 2.131911 3.078630 14 H 4.809718 3.462733 3.896343 2.138606 2.489760 15 O 2.056754 2.440891 2.635332 3.760820 4.044065 16 O 2.472540 2.889799 2.505551 4.196068 4.546304 17 H 2.707764 3.678305 3.366693 4.884711 5.067227 18 O 3.368581 1.431474 2.037990 2.357944 3.236567 19 O 4.017600 2.328717 2.325660 3.556306 4.463960 20 H 3.741307 2.534660 2.605553 3.931328 4.687339 11 12 13 14 15 11 C 0.000000 12 H 1.098560 0.000000 13 H 1.089716 1.761534 0.000000 14 H 1.090012 1.757818 1.772099 0.000000 15 O 5.016631 5.419668 5.104536 5.850506 0.000000 16 O 5.286275 5.408026 5.398951 6.241405 1.425498 17 H 6.064152 6.160772 6.267122 6.974680 1.867258 18 O 2.973273 3.683554 2.597736 3.773376 2.907168 19 O 4.031990 4.504304 3.493770 4.953990 2.904932 20 H 4.679828 5.167912 4.283489 5.584591 2.219765 16 17 18 19 20 16 O 0.000000 17 H 0.962838 0.000000 18 O 3.577488 4.443399 0.000000 19 O 3.248093 4.165164 1.424114 0.000000 20 H 2.715972 3.543125 1.882292 0.966552 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 -0.175255 2.367724 -1.124490 2 6 0 0.716485 1.743251 -1.109774 3 1 0 0.704238 1.117745 -2.000524 4 1 0 1.594948 2.385225 -1.134209 5 6 0 0.723030 0.883395 0.138722 6 1 0 0.778961 1.505816 1.037989 7 6 0 -0.498605 -0.034999 0.254211 8 1 0 -0.337080 -0.729360 1.088134 9 6 0 -1.762245 0.719917 0.449109 10 1 0 -1.707969 1.780975 0.655231 11 6 0 -3.057811 0.013496 0.586331 12 1 0 -3.238723 -0.282362 1.628718 13 1 0 -3.073932 -0.895532 -0.014409 14 1 0 -3.893473 0.646380 0.287576 15 8 0 1.928197 0.120180 0.043250 16 8 0 2.152758 -0.534503 1.289447 17 1 0 2.917672 -0.050458 1.617567 18 8 0 -0.641484 -0.834995 -0.924224 19 8 0 0.143548 -2.015477 -0.788990 20 1 0 1.041336 -1.678150 -0.909033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0756227 1.1361510 0.9852401 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 508.3387742705 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 = 508.3273315282 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002000 -0.000659 0.002031 Ang= 0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836276198 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000120305 -0.000018917 -0.000002693 2 6 -0.000083468 0.000001900 0.000113954 3 1 -0.000014597 -0.000051114 -0.000069472 4 1 -0.000066897 0.000030040 -0.000018131 5 6 -0.000100946 -0.000099376 -0.000015560 6 1 0.000015958 0.000136090 0.000115523 7 6 0.000085519 -0.000334973 -0.000315562 8 1 -0.000043643 -0.000028590 0.000149689 9 6 -0.000027690 0.000073947 -0.000092155 10 1 -0.000031281 0.000040596 0.000054279 11 6 -0.000113648 -0.000074535 0.000000991 12 1 0.000059072 0.000026961 0.000088484 13 1 -0.000005712 -0.000046769 -0.000040323 14 1 0.000086018 0.000044485 -0.000045190 15 8 -0.000026751 -0.000100490 0.000287902 16 8 0.000252164 0.000019801 -0.000466491 17 1 -0.000275508 0.000175351 0.000146062 18 8 0.000166192 0.000396042 0.000040942 19 8 0.000252796 -0.000393824 0.000133131 20 1 -0.000247882 0.000203375 -0.000065382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466491 RMS 0.000155141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366688 RMS 0.000101493 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= -9.80D-06 DEPred=-9.70D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 7.7280D-01 1.1917D-01 Trust test= 1.01D+00 RLast= 3.97D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00089 0.00403 0.00493 0.00563 0.00869 Eigenvalues --- 0.00907 0.00936 0.01466 0.02480 0.04347 Eigenvalues --- 0.04759 0.05272 0.05656 0.05742 0.05939 Eigenvalues --- 0.07172 0.07299 0.07837 0.08651 0.15684 Eigenvalues --- 0.15803 0.15990 0.15997 0.16005 0.16013 Eigenvalues --- 0.16115 0.16172 0.16383 0.17437 0.19576 Eigenvalues --- 0.19860 0.21855 0.22631 0.26553 0.27759 Eigenvalues --- 0.30445 0.30725 0.33118 0.33429 0.33619 Eigenvalues --- 0.33803 0.33989 0.34200 0.34291 0.34330 Eigenvalues --- 0.34384 0.35157 0.35338 0.37014 0.38072 Eigenvalues --- 0.39348 0.42195 0.51371 0.52925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.75415175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10333 0.01884 -0.27448 -0.06792 0.22022 Iteration 1 RMS(Cart)= 0.00421010 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 -0.00009 -0.00023 -0.00006 -0.00029 2.05716 R2 2.05698 -0.00009 -0.00015 -0.00012 -0.00027 2.05671 R3 2.05661 -0.00007 -0.00017 -0.00007 -0.00024 2.05637 R4 2.86475 0.00004 0.00004 -0.00010 -0.00006 2.86469 R5 2.06942 -0.00017 -0.00026 -0.00029 -0.00055 2.06887 R6 2.89639 -0.00020 0.00004 -0.00065 -0.00061 2.89577 R7 2.70174 0.00001 -0.00016 0.00037 0.00021 2.70195 R8 2.07324 -0.00014 -0.00019 -0.00022 -0.00041 2.07283 R9 2.80589 0.00000 0.00012 -0.00024 -0.00011 2.80578 R10 2.70509 0.00019 -0.00012 0.00056 0.00044 2.70553 R11 2.04517 -0.00005 -0.00015 0.00001 -0.00014 2.04503 R12 2.80059 -0.00005 -0.00006 -0.00009 -0.00015 2.80044 R13 2.07598 -0.00009 -0.00018 -0.00010 -0.00027 2.07571 R14 2.05926 -0.00006 -0.00016 -0.00007 -0.00023 2.05904 R15 2.05983 -0.00010 -0.00018 -0.00020 -0.00038 2.05945 R16 2.69380 0.00037 -0.00010 0.00139 0.00130 2.69510 R17 1.81950 -0.00036 -0.00048 -0.00028 -0.00076 1.81874 R18 2.69119 -0.00016 -0.00048 -0.00018 -0.00065 2.69053 R19 1.82652 -0.00031 -0.00043 -0.00028 -0.00071 1.82581 A1 1.88528 -0.00001 -0.00004 0.00032 0.00028 1.88556 A2 1.89914 -0.00004 -0.00016 -0.00032 -0.00048 1.89866 A3 1.91771 0.00006 0.00019 0.00001 0.00020 1.91791 A4 1.90676 0.00001 0.00002 0.00014 0.00015 1.90692 A5 1.92629 0.00001 0.00007 0.00008 0.00015 1.92644 A6 1.92793 -0.00003 -0.00008 -0.00022 -0.00031 1.92762 A7 1.93279 -0.00004 0.00015 0.00018 0.00033 1.93311 A8 1.98066 0.00011 0.00033 0.00002 0.00035 1.98101 A9 1.82496 0.00011 0.00019 0.00038 0.00057 1.82552 A10 1.89590 0.00001 -0.00022 0.00037 0.00015 1.89605 A11 1.89146 0.00002 -0.00030 -0.00021 -0.00051 1.89095 A12 1.93589 -0.00021 -0.00017 -0.00076 -0.00093 1.93495 A13 1.89564 0.00001 -0.00011 0.00005 -0.00006 1.89558 A14 1.96445 0.00014 0.00044 0.00029 0.00073 1.96518 A15 1.93092 -0.00020 0.00015 -0.00084 -0.00069 1.93023 A16 1.92549 -0.00007 -0.00034 0.00013 -0.00020 1.92529 A17 1.86161 -0.00003 -0.00060 -0.00009 -0.00069 1.86093 A18 1.88310 0.00013 0.00040 0.00042 0.00082 1.88392 A19 2.07235 -0.00001 -0.00014 -0.00049 -0.00061 2.07174 A20 2.11039 0.00005 0.00009 0.00031 0.00043 2.11082 A21 2.08695 -0.00005 -0.00020 -0.00012 -0.00029 2.08665 A22 1.93927 -0.00003 -0.00010 -0.00021 -0.00031 1.93896 A23 1.93855 0.00001 -0.00002 0.00015 0.00013 1.93867 A24 1.94773 -0.00001 0.00015 -0.00018 -0.00002 1.94770 A25 1.87130 -0.00002 -0.00008 -0.00038 -0.00046 1.87083 A26 1.86522 0.00003 0.00001 0.00035 0.00035 1.86557 A27 1.89854 0.00001 0.00004 0.00028 0.00031 1.89885 A28 1.89609 -0.00014 -0.00031 -0.00011 -0.00042 1.89567 A29 1.76418 -0.00003 0.00008 -0.00034 -0.00026 1.76392 A30 1.90716 0.00007 0.00036 -0.00009 0.00027 1.90743 A31 1.78333 0.00019 0.00072 -0.00002 0.00070 1.78403 D1 -1.10695 0.00004 0.00042 0.00378 0.00419 -1.10276 D2 1.03061 0.00010 0.00049 0.00440 0.00489 1.03550 D3 -3.14071 -0.00003 0.00059 0.00373 0.00432 -3.13639 D4 3.09899 0.00000 0.00030 0.00332 0.00362 3.10261 D5 -1.04664 0.00007 0.00037 0.00395 0.00432 -1.04232 D6 1.06523 -0.00006 0.00047 0.00328 0.00375 1.06898 D7 0.98849 0.00000 0.00029 0.00324 0.00353 0.99201 D8 3.12604 0.00007 0.00036 0.00387 0.00423 3.13027 D9 -1.04527 -0.00006 0.00046 0.00320 0.00366 -1.04161 D10 2.98400 -0.00003 0.00022 0.00014 0.00036 2.98436 D11 -1.16187 -0.00002 0.00001 0.00054 0.00055 -1.16133 D12 0.94631 0.00011 0.00093 0.00068 0.00161 0.94792 D13 -1.14135 0.00001 0.00048 0.00066 0.00114 -1.14021 D14 0.99596 0.00002 0.00027 0.00106 0.00133 0.99729 D15 3.10415 0.00015 0.00119 0.00120 0.00239 3.10654 D16 0.93572 -0.00010 -0.00012 0.00017 0.00005 0.93577 D17 3.07303 -0.00008 -0.00033 0.00057 0.00024 3.07327 D18 -1.10197 0.00004 0.00059 0.00071 0.00130 -1.10067 D19 2.95268 0.00002 0.00171 -0.00096 0.00075 2.95343 D20 0.89053 0.00000 0.00158 -0.00126 0.00033 0.89085 D21 -1.18921 0.00010 0.00213 -0.00112 0.00101 -1.18820 D22 -0.17435 -0.00004 -0.00114 -0.00385 -0.00500 -0.17934 D23 -3.13933 -0.00003 -0.00016 -0.00183 -0.00198 -3.14131 D24 1.94606 0.00002 -0.00122 -0.00348 -0.00471 1.94135 D25 -1.01892 0.00003 -0.00024 -0.00147 -0.00170 -1.02062 D26 -2.30974 0.00003 -0.00189 -0.00327 -0.00517 -2.31491 D27 1.00847 0.00003 -0.00091 -0.00126 -0.00216 1.00631 D28 1.51209 -0.00012 -0.00007 -0.00146 -0.00153 1.51056 D29 -0.54651 -0.00001 0.00033 -0.00102 -0.00070 -0.54721 D30 -2.61522 0.00002 0.00083 -0.00135 -0.00052 -2.61574 D31 1.49915 -0.00004 -0.00142 -0.00590 -0.00732 1.49184 D32 -0.58234 -0.00001 -0.00124 -0.00538 -0.00662 -0.58896 D33 -2.70413 -0.00003 -0.00138 -0.00572 -0.00709 -2.71122 D34 -1.46437 -0.00004 -0.00041 -0.00383 -0.00425 -1.46862 D35 2.73732 -0.00001 -0.00023 -0.00331 -0.00355 2.73377 D36 0.61553 -0.00003 -0.00037 -0.00365 -0.00402 0.61151 D37 -1.91881 -0.00002 0.00284 -0.01229 -0.00945 -1.92826 D38 -1.29065 0.00004 0.00153 0.00374 0.00527 -1.28538 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.014880 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-2.606329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165976 -2.394018 1.072592 2 6 0 0.723924 -1.767052 1.065985 3 1 0 0.714655 -1.159338 1.968833 4 1 0 1.603758 -2.407356 1.073349 5 6 0 0.722739 -0.882939 -0.165429 6 1 0 0.771923 -1.487218 -1.077025 7 6 0 -0.497867 0.039216 -0.254493 8 1 0 -0.341138 0.748981 -1.075987 9 6 0 -1.764692 -0.708907 -0.454392 10 1 0 -1.713736 -1.764856 -0.685678 11 6 0 -3.060038 0.002227 -0.566126 12 1 0 -3.245328 0.326220 -1.599186 13 1 0 -3.072104 0.894973 0.058434 14 1 0 -3.894772 -0.637516 -0.280400 15 8 0 1.929244 -0.122394 -0.064073 16 8 0 2.144252 0.556968 -1.299483 17 1 0 2.911327 0.084989 -1.638766 18 8 0 -0.629158 0.817644 0.939908 19 8 0 0.158467 1.997750 0.821106 20 1 0 1.056234 1.655503 0.922987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088601 0.000000 3 H 1.761588 1.088365 0.000000 4 H 1.769785 1.088187 1.774808 0.000000 5 C 2.146129 1.515928 2.152100 2.152815 0.000000 6 H 2.514517 2.161736 3.063991 2.482481 1.094797 7 C 2.791403 2.549322 2.801771 3.487937 1.532378 8 H 3.811235 3.471717 3.745305 4.285408 2.150375 9 C 2.779779 3.102326 3.496008 4.070034 2.510199 10 H 2.425472 3.001752 3.648309 3.809560 2.642886 11 C 4.099143 4.484697 4.692926 5.499541 3.905570 12 H 4.901071 5.219185 5.533454 6.174829 4.388996 13 H 4.504615 4.744615 4.712681 5.813700 4.196656 14 H 4.338179 4.941757 5.155401 5.932857 4.625458 15 O 3.292754 2.331250 2.585187 2.573076 1.429810 16 O 4.435336 3.607470 3.958705 3.835320 2.319506 17 H 4.792362 3.940871 4.403237 3.908591 2.810254 18 O 3.247601 2.920168 2.602494 3.924837 2.437494 19 O 4.410911 3.814898 3.404971 4.643000 3.096776 20 H 4.232587 3.441622 3.022218 4.102342 2.782005 6 7 8 9 10 6 H 0.000000 7 C 2.149169 0.000000 8 H 2.497897 1.096896 0.000000 9 C 2.725410 1.484753 2.130333 0.000000 10 H 2.531548 2.217866 2.890629 1.082182 0.000000 11 C 4.142872 2.581318 2.865312 1.481930 2.224725 12 H 4.438414 3.072314 2.981071 2.138767 2.748249 13 H 4.662686 2.730739 2.960810 2.131841 3.077914 14 H 4.809849 3.463755 3.896619 2.138366 2.488386 15 O 2.056261 2.439928 2.633989 3.760520 4.044178 16 O 2.472139 2.888055 2.502795 4.194814 4.544413 17 H 2.713750 3.679798 3.366918 4.888576 5.071638 18 O 3.368002 1.431706 2.037523 2.358785 3.238541 19 O 4.015499 2.328850 2.325508 3.556884 4.464610 20 H 3.735984 2.532602 2.601985 3.930042 4.686084 11 12 13 14 15 11 C 0.000000 12 H 1.098416 0.000000 13 H 1.089595 1.761020 0.000000 14 H 1.089812 1.757772 1.772037 0.000000 15 O 5.016026 5.416089 5.105245 5.850753 0.000000 16 O 5.284901 5.402836 5.400792 6.239802 1.426183 17 H 6.067504 6.161507 6.272002 6.977833 1.867392 18 O 2.973588 3.678701 2.598261 3.777682 2.904663 19 O 4.033026 4.498627 3.497767 4.958496 2.900725 20 H 4.679153 5.160599 4.285911 5.587355 2.212995 16 17 18 19 20 16 O 0.000000 17 H 0.962435 0.000000 18 O 3.574161 4.440876 0.000000 19 O 3.242853 4.157868 1.423768 0.000000 20 H 2.707385 3.531354 1.882243 0.966178 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 -0.174905 2.374439 -1.117308 2 6 0 0.714591 1.746961 -1.106341 3 1 0 0.698248 1.123638 -1.998383 4 1 0 1.594784 2.386326 -1.131326 5 6 0 0.721883 0.884410 0.140249 6 1 0 0.778202 1.504419 1.040803 7 6 0 -0.498663 -0.035065 0.254334 8 1 0 -0.336365 -0.730555 1.086881 9 6 0 -1.763467 0.717450 0.450502 10 1 0 -1.710085 1.777222 0.662992 11 6 0 -3.058439 0.009421 0.584130 12 1 0 -3.236327 -0.296399 1.624009 13 1 0 -3.075721 -0.894048 -0.024692 14 1 0 -3.894821 0.644772 0.293465 15 8 0 1.927088 0.121237 0.043268 16 8 0 2.150737 -0.536700 1.288698 17 1 0 2.920616 -0.059512 1.614059 18 8 0 -0.639290 -0.834051 -0.925338 19 8 0 0.148382 -2.012550 -0.791815 20 1 0 1.045608 -1.672856 -0.906244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0763880 1.1367393 0.9855690 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 508.4119236888 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 = 508.4004848503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001145 0.000185 -0.000461 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836279347 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000626 -0.000028067 -0.000028549 2 6 0.000001670 0.000055754 0.000036538 3 1 -0.000008181 -0.000003645 0.000001575 4 1 0.000016291 -0.000019710 -0.000006051 5 6 -0.000039731 -0.000045935 -0.000084481 6 1 0.000010572 -0.000001158 0.000001341 7 6 -0.000021937 -0.000123143 -0.000101843 8 1 -0.000023158 0.000041285 -0.000001926 9 6 0.000040492 0.000025134 -0.000034067 10 1 -0.000016709 -0.000026050 0.000066220 11 6 -0.000018342 -0.000048541 0.000003567 12 1 0.000020545 0.000051744 -0.000009033 13 1 -0.000008118 0.000022529 0.000024356 14 1 0.000008287 -0.000007146 -0.000016769 15 8 0.000102513 -0.000013949 0.000077447 16 8 -0.000096789 0.000068609 -0.000066871 17 1 0.000006819 -0.000062748 0.000043331 18 8 0.000034601 0.000136719 0.000054048 19 8 -0.000091585 -0.000032669 0.000004190 20 1 0.000082133 0.000010985 0.000036976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136719 RMS 0.000048969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174517 RMS 0.000036481 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= -3.15D-06 DEPred=-2.61D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 7.7280D-01 7.2008D-02 Trust test= 1.21D+00 RLast= 2.40D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00087 0.00337 0.00554 0.00572 0.00781 Eigenvalues --- 0.00927 0.00953 0.01504 0.02677 0.04361 Eigenvalues --- 0.04761 0.05275 0.05619 0.05711 0.05876 Eigenvalues --- 0.07163 0.07274 0.07860 0.08621 0.15573 Eigenvalues --- 0.15711 0.15974 0.16001 0.16014 0.16032 Eigenvalues --- 0.16144 0.16220 0.16491 0.17415 0.19764 Eigenvalues --- 0.19940 0.21981 0.23466 0.25284 0.26527 Eigenvalues --- 0.30122 0.30701 0.33188 0.33431 0.33693 Eigenvalues --- 0.33850 0.33963 0.34235 0.34287 0.34364 Eigenvalues --- 0.34666 0.35211 0.35348 0.36968 0.38229 Eigenvalues --- 0.39472 0.42507 0.52271 0.55795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.32259706D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02598 0.08999 -0.05215 -0.24598 0.18216 Iteration 1 RMS(Cart)= 0.00225128 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00001 -0.00013 0.00007 -0.00006 2.05710 R2 2.05671 0.00000 -0.00010 0.00001 -0.00009 2.05662 R3 2.05637 0.00002 -0.00010 0.00009 -0.00001 2.05636 R4 2.86469 0.00000 -0.00007 0.00005 -0.00002 2.86466 R5 2.06887 0.00000 -0.00017 -0.00003 -0.00019 2.06867 R6 2.89577 0.00002 -0.00005 -0.00003 -0.00008 2.89569 R7 2.70195 0.00001 0.00003 0.00009 0.00012 2.70207 R8 2.07283 0.00002 -0.00015 0.00007 -0.00008 2.07275 R9 2.80578 -0.00003 -0.00002 -0.00015 -0.00017 2.80561 R10 2.70553 0.00014 0.00006 0.00049 0.00056 2.70609 R11 2.04503 0.00001 -0.00008 0.00006 -0.00002 2.04501 R12 2.80044 0.00000 -0.00002 -0.00002 -0.00004 2.80040 R13 2.07571 0.00002 -0.00012 0.00008 -0.00004 2.07567 R14 2.05904 0.00003 -0.00009 0.00010 0.00001 2.05904 R15 2.05945 -0.00001 -0.00011 -0.00004 -0.00015 2.05930 R16 2.69510 0.00001 0.00009 0.00044 0.00053 2.69562 R17 1.81874 0.00002 -0.00031 0.00009 -0.00022 1.81852 R18 2.69053 -0.00003 -0.00036 0.00009 -0.00028 2.69026 R19 1.82581 0.00007 -0.00028 0.00016 -0.00013 1.82568 A1 1.88556 0.00001 0.00003 0.00021 0.00024 1.88580 A2 1.89866 0.00000 -0.00013 -0.00021 -0.00034 1.89832 A3 1.91791 -0.00002 0.00006 -0.00014 -0.00008 1.91783 A4 1.90692 0.00000 0.00006 0.00008 0.00014 1.90706 A5 1.92644 0.00001 0.00006 0.00015 0.00021 1.92666 A6 1.92762 0.00000 -0.00009 -0.00009 -0.00018 1.92745 A7 1.93311 -0.00001 -0.00002 0.00006 0.00004 1.93316 A8 1.98101 0.00002 0.00005 0.00016 0.00021 1.98122 A9 1.82552 0.00001 0.00007 0.00010 0.00016 1.82569 A10 1.89605 0.00001 -0.00008 0.00028 0.00019 1.89624 A11 1.89095 0.00000 -0.00010 -0.00027 -0.00038 1.89057 A12 1.93495 -0.00002 0.00009 -0.00036 -0.00028 1.93468 A13 1.89558 0.00001 0.00004 0.00019 0.00023 1.89581 A14 1.96518 0.00000 0.00023 -0.00002 0.00021 1.96539 A15 1.93023 0.00003 0.00009 0.00000 0.00009 1.93032 A16 1.92529 0.00000 -0.00020 0.00000 -0.00020 1.92509 A17 1.86093 -0.00002 -0.00025 -0.00019 -0.00044 1.86049 A18 1.88392 -0.00001 0.00005 0.00001 0.00007 1.88399 A19 2.07174 0.00002 -0.00005 -0.00004 -0.00006 2.07168 A20 2.11082 -0.00003 0.00006 -0.00004 0.00005 2.11087 A21 2.08665 0.00001 -0.00009 0.00003 -0.00002 2.08663 A22 1.93896 0.00000 -0.00007 -0.00006 -0.00013 1.93883 A23 1.93867 0.00001 0.00000 0.00004 0.00005 1.93872 A24 1.94770 -0.00001 0.00010 -0.00011 -0.00002 1.94768 A25 1.87083 -0.00002 -0.00005 -0.00029 -0.00034 1.87049 A26 1.86557 0.00002 0.00001 0.00027 0.00028 1.86585 A27 1.89885 0.00001 0.00001 0.00015 0.00016 1.89901 A28 1.89567 -0.00017 -0.00014 -0.00065 -0.00079 1.89488 A29 1.76392 -0.00013 -0.00002 -0.00089 -0.00091 1.76301 A30 1.90743 0.00013 0.00014 0.00039 0.00052 1.90796 A31 1.78403 0.00007 0.00026 0.00027 0.00053 1.78456 D1 -1.10276 0.00001 0.00079 0.00261 0.00340 -1.09935 D2 1.03550 0.00003 0.00071 0.00314 0.00385 1.03934 D3 -3.13639 0.00002 0.00088 0.00285 0.00373 -3.13265 D4 3.10261 0.00000 0.00067 0.00235 0.00302 3.10563 D5 -1.04232 0.00002 0.00059 0.00288 0.00346 -1.03886 D6 1.06898 0.00001 0.00077 0.00259 0.00335 1.07233 D7 0.99201 -0.00001 0.00062 0.00220 0.00282 0.99483 D8 3.13027 0.00001 0.00053 0.00273 0.00326 3.13353 D9 -1.04161 -0.00001 0.00071 0.00244 0.00315 -1.03846 D10 2.98436 0.00000 0.00078 0.00013 0.00090 2.98526 D11 -1.16133 0.00000 0.00071 0.00024 0.00095 -1.16037 D12 0.94792 0.00000 0.00100 0.00025 0.00125 0.94917 D13 -1.14021 0.00001 0.00073 0.00052 0.00125 -1.13896 D14 0.99729 0.00001 0.00066 0.00064 0.00130 0.99859 D15 3.10654 0.00001 0.00095 0.00065 0.00160 3.10814 D16 0.93577 0.00000 0.00060 0.00014 0.00075 0.93651 D17 3.07327 0.00000 0.00053 0.00026 0.00080 3.07407 D18 -1.10067 0.00000 0.00083 0.00027 0.00109 -1.09957 D19 2.95343 0.00000 0.00016 0.00006 0.00022 2.95366 D20 0.89085 0.00001 0.00019 0.00007 0.00027 0.89112 D21 -1.18820 0.00001 0.00031 0.00012 0.00043 -1.18777 D22 -0.17934 0.00002 0.00077 -0.00071 0.00006 -0.17928 D23 -3.14131 0.00001 0.00064 -0.00037 0.00028 -3.14103 D24 1.94135 0.00003 0.00084 -0.00048 0.00036 1.94171 D25 -1.02062 0.00002 0.00071 -0.00014 0.00058 -1.02004 D26 -2.31491 -0.00001 0.00047 -0.00070 -0.00024 -2.31514 D27 1.00631 -0.00001 0.00034 -0.00036 -0.00002 1.00629 D28 1.51056 0.00000 0.00066 0.00060 0.00125 1.51181 D29 -0.54721 -0.00001 0.00070 0.00049 0.00119 -0.54602 D30 -2.61574 0.00001 0.00104 0.00058 0.00162 -2.61412 D31 1.49184 -0.00003 -0.00024 -0.00468 -0.00492 1.48692 D32 -0.58896 -0.00001 -0.00014 -0.00431 -0.00444 -0.59340 D33 -2.71122 -0.00002 -0.00022 -0.00445 -0.00467 -2.71589 D34 -1.46862 -0.00004 -0.00036 -0.00433 -0.00469 -1.47331 D35 2.73377 -0.00002 -0.00025 -0.00396 -0.00421 2.72956 D36 0.61151 -0.00003 -0.00033 -0.00410 -0.00444 0.60707 D37 -1.92826 0.00003 -0.00010 0.00151 0.00141 -1.92685 D38 -1.28538 -0.00006 -0.00005 -0.00285 -0.00290 -1.28828 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007139 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-9.432784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.164034 -2.397496 1.070314 2 6 0 0.723927 -1.767820 1.065984 3 1 0 0.711038 -1.160518 1.969008 4 1 0 1.605480 -2.405723 1.074838 5 6 0 0.722885 -0.883498 -0.165264 6 1 0 0.772604 -1.487504 -1.076889 7 6 0 -0.497551 0.038786 -0.254576 8 1 0 -0.341165 0.748067 -1.076494 9 6 0 -1.764654 -0.708936 -0.453546 10 1 0 -1.714115 -1.765059 -0.684086 11 6 0 -3.059735 0.002569 -0.565688 12 1 0 -3.242649 0.329998 -1.598067 13 1 0 -3.073035 0.893470 0.061482 14 1 0 -3.894995 -0.638025 -0.283721 15 8 0 1.929317 -0.122735 -0.063764 16 8 0 2.143221 0.556696 -1.299651 17 1 0 2.909380 0.083697 -1.639255 18 8 0 -0.628229 0.818562 0.939368 19 8 0 0.157918 1.999327 0.819090 20 1 0 1.056107 1.659017 0.923072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088571 0.000000 3 H 1.761680 1.088317 0.000000 4 H 1.769539 1.088179 1.774853 0.000000 5 C 2.146036 1.515915 2.152207 2.152672 0.000000 6 H 2.513137 2.161678 3.064017 2.483292 1.094694 7 C 2.793213 2.549453 2.800596 3.487937 1.532334 8 H 3.812444 3.471933 3.744984 4.285329 2.150475 9 C 2.781253 3.102135 3.493099 4.070976 2.510264 10 H 2.425005 3.001134 3.644961 3.811033 2.642971 11 C 4.101451 4.484722 4.690009 5.500493 3.905594 12 H 4.902790 5.218403 5.529674 6.175188 4.387591 13 H 4.506716 4.744303 4.709218 5.813783 4.197385 14 H 4.341569 4.942933 5.153962 5.935121 4.625916 15 O 3.292840 2.331438 2.587153 2.571638 1.429875 16 O 4.434795 3.607492 3.960316 3.834486 2.319126 17 H 4.789985 3.939878 4.404582 3.906875 2.808715 18 O 3.252024 2.921255 2.602029 3.924771 2.437772 19 O 4.415748 3.817424 3.407767 4.643847 3.098196 20 H 4.238600 3.445864 3.027017 4.104504 2.785659 6 7 8 9 10 6 H 0.000000 7 C 2.149198 0.000000 8 H 2.497650 1.096853 0.000000 9 C 2.726242 1.484663 2.130080 0.000000 10 H 2.532805 2.217738 2.890463 1.082173 0.000000 11 C 4.143484 2.581257 2.864841 1.481908 2.224684 12 H 4.438152 3.070070 2.977487 2.138640 2.749734 13 H 4.664104 2.731940 2.962979 2.131859 3.077387 14 H 4.810115 3.464324 3.896081 2.138276 2.487315 15 O 2.055968 2.439711 2.634200 3.760450 4.044333 16 O 2.471228 2.886883 2.501719 4.193948 4.544063 17 H 2.711225 3.677844 3.365135 4.886795 5.070202 18 O 3.368318 1.432002 2.037419 2.359009 3.238804 19 O 4.016287 2.329404 2.325505 3.556765 4.464823 20 H 3.739092 2.534928 2.603933 3.931790 4.688431 11 12 13 14 15 11 C 0.000000 12 H 1.098396 0.000000 13 H 1.089598 1.760787 0.000000 14 H 1.089736 1.757876 1.772077 0.000000 15 O 5.015802 5.413713 5.106064 5.851198 0.000000 16 O 5.283608 5.398893 5.401429 6.238552 1.426463 17 H 6.065432 6.157095 6.271964 6.975520 1.866899 18 O 2.973762 3.675929 2.598725 3.780125 2.904025 19 O 4.032114 4.493680 3.497992 4.959629 2.901798 20 H 4.679785 5.157687 4.286982 5.589827 2.216073 16 17 18 19 20 16 O 0.000000 17 H 0.962319 0.000000 18 O 3.572495 4.438919 0.000000 19 O 3.242172 4.157360 1.423622 0.000000 20 H 2.708768 3.532956 1.882450 0.966109 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 -0.172179 2.378939 -1.113433 2 6 0 0.715143 1.748402 -1.105200 3 1 0 0.694925 1.126174 -1.997868 4 1 0 1.597260 2.385056 -1.131202 5 6 0 0.722337 0.884690 0.140573 6 1 0 0.779445 1.503723 1.041623 7 6 0 -0.498347 -0.034576 0.254264 8 1 0 -0.336589 -0.730263 1.086695 9 6 0 -1.763169 0.717808 0.450142 10 1 0 -1.709836 1.777562 0.662688 11 6 0 -3.058111 0.009757 0.583703 12 1 0 -3.233689 -0.300240 1.622717 13 1 0 -3.076982 -0.891441 -0.028433 14 1 0 -3.894784 0.646529 0.297307 15 8 0 1.927202 0.120958 0.042816 16 8 0 2.149582 -0.538060 1.288223 17 1 0 2.918726 -0.060357 1.614222 18 8 0 -0.638688 -0.833960 -0.925532 19 8 0 0.147119 -2.013463 -0.791442 20 1 0 1.044860 -1.675962 -0.907726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0754579 1.1372577 0.9854797 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 508.3992718820 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 = 508.3878329990 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 0.000020 0.000149 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836280384 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030275 -0.000024336 -0.000011803 2 6 -0.000008902 0.000029783 -0.000009181 3 1 0.000000149 0.000014783 0.000019883 4 1 0.000030996 -0.000019076 0.000001312 5 6 0.000034761 0.000053371 0.000032186 6 1 -0.000026303 -0.000053420 -0.000042247 7 6 -0.000037309 0.000022205 -0.000022427 8 1 0.000012167 0.000035710 -0.000024441 9 6 0.000031589 -0.000022438 -0.000019982 10 1 -0.000015927 -0.000030661 0.000066555 11 6 0.000011895 -0.000031330 -0.000001270 12 1 0.000006374 0.000051303 -0.000027577 13 1 -0.000006358 0.000029113 0.000039013 14 1 -0.000017068 -0.000015779 -0.000011763 15 8 -0.000019119 0.000057367 -0.000070189 16 8 -0.000076709 0.000010130 0.000138650 17 1 0.000109998 -0.000050849 -0.000075254 18 8 0.000024251 -0.000016499 0.000046038 19 8 -0.000123183 0.000041068 -0.000052960 20 1 0.000098971 -0.000080443 0.000025457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138650 RMS 0.000046250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138247 RMS 0.000032683 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= -1.04D-06 DEPred=-9.43D-07 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 7.7280D-01 4.8262D-02 Trust test= 1.10D+00 RLast= 1.61D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00079 0.00227 0.00560 0.00583 0.00633 Eigenvalues --- 0.00923 0.00984 0.01504 0.02634 0.04380 Eigenvalues --- 0.04756 0.05333 0.05641 0.05721 0.05913 Eigenvalues --- 0.07167 0.07250 0.07890 0.08773 0.15688 Eigenvalues --- 0.15947 0.15994 0.16003 0.16014 0.16070 Eigenvalues --- 0.16184 0.16466 0.17101 0.17909 0.19803 Eigenvalues --- 0.20138 0.22058 0.23902 0.26355 0.29859 Eigenvalues --- 0.30300 0.32259 0.33198 0.33469 0.33769 Eigenvalues --- 0.33943 0.34030 0.34236 0.34302 0.34363 Eigenvalues --- 0.35049 0.35250 0.36044 0.37200 0.38248 Eigenvalues --- 0.40854 0.42503 0.52209 0.62618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.80743495D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23651 -0.09557 -0.16645 0.01061 0.01490 Iteration 1 RMS(Cart)= 0.00246705 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05710 0.00004 -0.00005 0.00004 0.00000 2.05710 R2 2.05662 0.00003 -0.00005 0.00002 -0.00004 2.05658 R3 2.05636 0.00004 -0.00003 0.00006 0.00003 2.05639 R4 2.86466 0.00000 0.00000 0.00002 0.00001 2.86468 R5 2.06867 0.00006 -0.00011 0.00007 -0.00004 2.06863 R6 2.89569 0.00000 -0.00013 0.00006 -0.00007 2.89563 R7 2.70207 0.00002 0.00007 0.00007 0.00014 2.70221 R8 2.07275 0.00004 -0.00008 0.00008 -0.00001 2.07275 R9 2.80561 0.00000 -0.00007 0.00000 -0.00007 2.80554 R10 2.70609 -0.00001 0.00025 0.00004 0.00029 2.70638 R11 2.04501 0.00002 -0.00002 0.00001 -0.00002 2.04499 R12 2.80040 0.00002 -0.00003 0.00002 0.00000 2.80040 R13 2.07567 0.00004 -0.00004 0.00008 0.00004 2.07571 R14 2.05904 0.00004 -0.00002 0.00009 0.00007 2.05912 R15 2.05930 0.00002 -0.00007 -0.00003 -0.00010 2.05920 R16 2.69562 -0.00007 0.00030 0.00000 0.00030 2.69592 R17 1.81852 0.00014 -0.00014 0.00010 -0.00004 1.81848 R18 2.69026 -0.00004 -0.00014 -0.00022 -0.00036 2.68989 R19 1.82568 0.00012 -0.00011 0.00011 -0.00001 1.82568 A1 1.88580 0.00001 0.00010 0.00011 0.00021 1.88601 A2 1.89832 0.00000 -0.00017 -0.00009 -0.00026 1.89806 A3 1.91783 -0.00001 0.00003 -0.00006 -0.00003 1.91780 A4 1.90706 0.00000 0.00005 0.00003 0.00009 1.90715 A5 1.92666 0.00000 0.00007 0.00007 0.00014 1.92680 A6 1.92745 0.00000 -0.00009 -0.00006 -0.00015 1.92730 A7 1.93316 0.00000 0.00005 -0.00011 -0.00005 1.93310 A8 1.98122 -0.00002 0.00011 -0.00007 0.00004 1.98127 A9 1.82569 0.00000 0.00010 0.00005 0.00015 1.82584 A10 1.89624 0.00000 0.00007 0.00002 0.00009 1.89633 A11 1.89057 0.00001 -0.00014 0.00006 -0.00008 1.89049 A12 1.93468 0.00001 -0.00022 0.00006 -0.00016 1.93451 A13 1.89581 -0.00001 0.00007 0.00002 0.00009 1.89591 A14 1.96539 0.00002 0.00020 0.00011 0.00031 1.96570 A15 1.93032 -0.00003 -0.00010 -0.00010 -0.00020 1.93012 A16 1.92509 0.00001 -0.00008 0.00009 0.00001 1.92511 A17 1.86049 0.00001 -0.00021 -0.00015 -0.00037 1.86012 A18 1.88399 0.00000 0.00010 0.00001 0.00011 1.88410 A19 2.07168 0.00003 0.00002 0.00001 0.00004 2.07172 A20 2.11087 -0.00005 0.00003 -0.00014 -0.00011 2.11076 A21 2.08663 0.00002 -0.00003 0.00007 0.00004 2.08668 A22 1.93883 0.00001 -0.00006 -0.00001 -0.00007 1.93876 A23 1.93872 0.00000 0.00002 -0.00005 -0.00003 1.93870 A24 1.94768 0.00000 0.00000 0.00006 0.00006 1.94774 A25 1.87049 -0.00001 -0.00011 -0.00029 -0.00040 1.87010 A26 1.86585 0.00000 0.00010 0.00019 0.00029 1.86614 A27 1.89901 0.00000 0.00005 0.00010 0.00015 1.89916 A28 1.89488 0.00008 -0.00023 0.00007 -0.00016 1.89471 A29 1.76301 0.00006 -0.00025 0.00017 -0.00009 1.76292 A30 1.90796 -0.00009 0.00015 -0.00014 0.00001 1.90797 A31 1.78456 -0.00007 0.00022 -0.00021 0.00001 1.78457 D1 -1.09935 0.00001 0.00152 0.00173 0.00325 -1.09610 D2 1.03934 0.00000 0.00174 0.00162 0.00336 1.04270 D3 -3.13265 0.00000 0.00160 0.00169 0.00329 -3.12937 D4 3.10563 0.00001 0.00132 0.00159 0.00292 3.10855 D5 -1.03886 0.00000 0.00154 0.00148 0.00303 -1.03583 D6 1.07233 0.00000 0.00140 0.00155 0.00295 1.07528 D7 0.99483 0.00001 0.00127 0.00154 0.00281 0.99764 D8 3.13353 0.00000 0.00149 0.00143 0.00292 3.13645 D9 -1.03846 0.00000 0.00135 0.00150 0.00285 -1.03562 D10 2.98526 -0.00001 0.00021 -0.00025 -0.00004 2.98522 D11 -1.16037 0.00001 0.00029 -0.00004 0.00025 -1.16012 D12 0.94917 0.00000 0.00049 -0.00002 0.00046 0.94964 D13 -1.13896 -0.00002 0.00042 -0.00043 -0.00001 -1.13897 D14 0.99859 0.00000 0.00049 -0.00022 0.00028 0.99887 D15 3.10814 -0.00001 0.00069 -0.00020 0.00049 3.10863 D16 0.93651 0.00000 0.00016 -0.00031 -0.00015 0.93636 D17 3.07407 0.00002 0.00024 -0.00010 0.00014 3.07421 D18 -1.09957 0.00001 0.00044 -0.00008 0.00036 -1.09922 D19 2.95366 0.00000 0.00019 -0.00007 0.00012 2.95378 D20 0.89112 0.00000 0.00014 0.00000 0.00014 0.89126 D21 -1.18777 -0.00002 0.00026 -0.00009 0.00018 -1.18760 D22 -0.17928 0.00000 0.00079 -0.00073 0.00006 -0.17922 D23 -3.14103 0.00000 0.00057 -0.00035 0.00022 -3.14082 D24 1.94171 0.00001 0.00095 -0.00055 0.00040 1.94211 D25 -1.02004 0.00000 0.00073 -0.00018 0.00056 -1.01948 D26 -2.31514 0.00003 0.00071 -0.00068 0.00003 -2.31511 D27 1.00629 0.00002 0.00049 -0.00030 0.00019 1.00648 D28 1.51181 -0.00002 -0.00005 -0.00001 -0.00006 1.51175 D29 -0.54602 0.00000 0.00005 0.00010 0.00015 -0.54587 D30 -2.61412 -0.00002 0.00020 0.00007 0.00027 -2.61385 D31 1.48692 -0.00003 -0.00128 -0.00559 -0.00687 1.48005 D32 -0.59340 -0.00002 -0.00112 -0.00519 -0.00631 -0.59971 D33 -2.71589 -0.00002 -0.00120 -0.00532 -0.00651 -2.72240 D34 -1.47331 -0.00004 -0.00151 -0.00521 -0.00671 -1.48002 D35 2.72956 -0.00002 -0.00134 -0.00481 -0.00615 2.72341 D36 0.60707 -0.00002 -0.00142 -0.00493 -0.00636 0.60071 D37 -1.92685 0.00000 -0.00096 0.00016 -0.00080 -1.92765 D38 -1.28828 -0.00001 0.00004 -0.00072 -0.00068 -1.28895 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010699 0.001800 NO RMS Displacement 0.002467 0.001200 NO Predicted change in Energy=-5.564964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162168 -2.399847 1.069387 2 6 0 0.724045 -1.767705 1.066485 3 1 0 0.708132 -1.160241 1.969328 4 1 0 1.607200 -2.403396 1.076840 5 6 0 0.722804 -0.883845 -0.165103 6 1 0 0.772573 -1.488223 -1.076452 7 6 0 -0.497653 0.038327 -0.254679 8 1 0 -0.341436 0.747354 -1.076845 9 6 0 -1.764984 -0.709130 -0.452907 10 1 0 -1.714845 -1.765401 -0.682813 11 6 0 -3.059784 0.002833 -0.565373 12 1 0 -3.239417 0.335660 -1.596623 13 1 0 -3.074923 0.890751 0.066037 14 1 0 -3.895823 -0.639132 -0.289102 15 8 0 1.929160 -0.122752 -0.064154 16 8 0 2.142451 0.556272 -1.300552 17 1 0 2.909054 0.083783 -1.639810 18 8 0 -0.627690 0.818977 0.938948 19 8 0 0.158427 1.999417 0.817566 20 1 0 1.056589 1.659173 0.921976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088570 0.000000 3 H 1.761800 1.088297 0.000000 4 H 1.769386 1.088196 1.774906 0.000000 5 C 2.146020 1.515922 2.152302 2.152583 0.000000 6 H 2.511856 2.161630 3.064066 2.484112 1.094672 7 C 2.794709 2.549466 2.799409 3.487887 1.532299 8 H 3.813572 3.471979 3.744287 4.285180 2.150510 9 C 2.782970 3.102322 3.490992 4.072135 2.510467 10 H 2.425600 3.001373 3.642923 3.813057 2.643350 11 C 4.103839 4.484990 4.687712 5.501595 3.905687 12 H 4.905107 5.217789 5.526017 6.175720 4.385845 13 H 4.507649 4.743464 4.705379 5.813381 4.198256 14 H 4.345779 4.945147 5.154460 5.938155 4.626767 15 O 3.292982 2.331634 2.588888 2.570382 1.429947 16 O 4.434695 3.607715 3.961792 3.833813 2.319176 17 H 4.789631 3.940343 4.406533 3.906542 2.809049 18 O 3.254928 2.921365 2.600655 3.923956 2.437696 19 O 4.418113 3.817472 3.407663 4.642297 3.097961 20 H 4.240607 3.446007 3.027782 4.102636 2.785695 6 7 8 9 10 6 H 0.000000 7 C 2.149219 0.000000 8 H 2.497764 1.096850 0.000000 9 C 2.726718 1.484626 2.130055 0.000000 10 H 2.533580 2.217722 2.890580 1.082164 0.000000 11 C 4.143840 2.581145 2.864495 1.481907 2.224703 12 H 4.437701 3.067000 2.972869 2.138604 2.752058 13 H 4.665622 2.733461 2.966259 2.131868 3.076643 14 H 4.809864 3.465212 3.895709 2.138272 2.485991 15 O 2.055956 2.439604 2.634053 3.760541 4.044727 16 O 2.471184 2.886566 2.501250 4.193780 4.544282 17 H 2.711665 3.677812 3.364958 4.887134 5.071071 18 O 3.368344 1.432155 2.037276 2.359196 3.238985 19 O 4.015983 2.329383 2.325149 3.556661 4.464767 20 H 3.739049 2.535217 2.604069 3.931976 4.688700 11 12 13 14 15 11 C 0.000000 12 H 1.098416 0.000000 13 H 1.089637 1.760575 0.000000 14 H 1.089681 1.758039 1.772158 0.000000 15 O 5.015632 5.410434 5.107347 5.852152 0.000000 16 O 5.282995 5.394518 5.403743 6.238010 1.426620 17 H 6.065311 6.153779 6.274479 6.975196 1.866960 18 O 2.973913 3.672034 2.599245 3.783501 2.903541 19 O 4.031843 4.487955 3.499784 4.962217 2.901125 20 H 4.679766 5.152737 4.288648 5.592433 2.215647 16 17 18 19 20 16 O 0.000000 17 H 0.962300 0.000000 18 O 3.571841 4.438362 0.000000 19 O 3.241210 4.156236 1.423430 0.000000 20 H 2.708342 3.532171 1.882289 0.966107 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 -0.170262 2.382368 -1.110401 2 6 0 0.715261 1.749282 -1.104263 3 1 0 0.691883 1.127779 -1.997335 4 1 0 1.599002 2.383670 -1.131214 5 6 0 0.722343 0.884812 0.140992 6 1 0 0.779636 1.503322 1.042363 7 6 0 -0.498404 -0.034376 0.254176 8 1 0 -0.336764 -0.730633 1.086148 9 6 0 -1.763393 0.717618 0.450196 10 1 0 -1.710376 1.777297 0.663147 11 6 0 -3.058081 0.009062 0.583534 12 1 0 -3.230296 -0.307365 1.621192 13 1 0 -3.078943 -0.888613 -0.033760 14 1 0 -3.895480 0.647629 0.303537 15 8 0 1.927078 0.120781 0.042907 16 8 0 2.148945 -0.539062 1.288150 17 1 0 2.918595 -0.062243 1.614192 18 8 0 -0.638282 -0.833457 -0.926066 19 8 0 0.147446 -2.012798 -0.792125 20 1 0 1.045164 -1.675312 -0.908603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0754230 1.1373922 0.9855618 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 508.4067166576 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 = 508.3952780227 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000341 0.000026 -0.000002 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836281227 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045368 -0.000005770 -0.000004590 2 6 0.000010803 0.000010619 -0.000035169 3 1 0.000004695 0.000017786 0.000026271 4 1 0.000028333 -0.000013342 0.000004453 5 6 0.000055131 0.000065834 0.000023982 6 1 -0.000024785 -0.000061002 -0.000051758 7 6 -0.000036379 0.000110640 0.000036717 8 1 0.000014956 0.000013842 -0.000042689 9 6 0.000033473 -0.000051129 -0.000019831 10 1 -0.000007549 -0.000031673 0.000068542 11 6 0.000025489 -0.000013247 -0.000002691 12 1 0.000003650 0.000046093 -0.000023504 13 1 -0.000007940 0.000027216 0.000038414 14 1 -0.000020872 -0.000016541 -0.000009862 15 8 -0.000035856 0.000064487 -0.000141419 16 8 -0.000095713 -0.000015713 0.000220241 17 1 0.000122472 -0.000063394 -0.000078009 18 8 -0.000050381 -0.000133360 0.000024478 19 8 -0.000074170 0.000122373 -0.000050857 20 1 0.000100010 -0.000073718 0.000017283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220241 RMS 0.000060882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157266 RMS 0.000038793 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= -8.43D-07 DEPred=-5.56D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.84D-02 DXMaxT set to 4.60D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00068 0.00125 0.00526 0.00574 0.00622 Eigenvalues --- 0.00923 0.00988 0.01503 0.02596 0.04390 Eigenvalues --- 0.04786 0.05283 0.05675 0.05746 0.06256 Eigenvalues --- 0.07168 0.07235 0.07923 0.08780 0.15687 Eigenvalues --- 0.15961 0.15995 0.16002 0.16015 0.16071 Eigenvalues --- 0.16182 0.16528 0.17159 0.17997 0.19866 Eigenvalues --- 0.20167 0.21800 0.24361 0.26690 0.30203 Eigenvalues --- 0.30750 0.32624 0.33183 0.33449 0.33790 Eigenvalues --- 0.33941 0.34103 0.34237 0.34298 0.34383 Eigenvalues --- 0.35081 0.35270 0.36110 0.38187 0.40545 Eigenvalues --- 0.41950 0.45785 0.52135 0.60200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.51906486D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.84208 -1.75860 -0.25638 0.14320 0.02969 Iteration 1 RMS(Cart)= 0.00611576 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00004270 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05710 0.00004 0.00006 -0.00001 0.00005 2.05715 R2 2.05658 0.00003 -0.00002 0.00001 -0.00001 2.05658 R3 2.05639 0.00003 0.00011 -0.00001 0.00011 2.05650 R4 2.86468 -0.00001 0.00004 -0.00001 0.00003 2.86471 R5 2.06863 0.00007 0.00003 0.00004 0.00007 2.06870 R6 2.89563 0.00001 -0.00003 -0.00007 -0.00010 2.89553 R7 2.70221 -0.00001 0.00022 -0.00012 0.00010 2.70231 R8 2.07275 0.00004 0.00007 -0.00002 0.00005 2.07279 R9 2.80554 0.00000 -0.00012 -0.00001 -0.00014 2.80540 R10 2.70638 -0.00005 0.00051 0.00004 0.00055 2.70693 R11 2.04499 0.00002 0.00000 -0.00003 -0.00002 2.04497 R12 2.80040 0.00002 0.00002 0.00001 0.00004 2.80044 R13 2.07571 0.00004 0.00013 0.00000 0.00013 2.07584 R14 2.05912 0.00004 0.00019 0.00007 0.00026 2.05937 R15 2.05920 0.00002 -0.00012 -0.00009 -0.00021 2.05898 R16 2.69592 -0.00016 0.00034 -0.00028 0.00006 2.69598 R17 1.81848 0.00016 0.00009 0.00001 0.00010 1.81858 R18 2.68989 0.00006 -0.00055 0.00010 -0.00045 2.68944 R19 1.82568 0.00012 0.00014 -0.00004 0.00010 1.82577 A1 1.88601 0.00000 0.00036 0.00004 0.00040 1.88641 A2 1.89806 0.00001 -0.00042 0.00000 -0.00042 1.89764 A3 1.91780 -0.00002 -0.00010 -0.00002 -0.00012 1.91768 A4 1.90715 0.00000 0.00014 -0.00003 0.00011 1.90726 A5 1.92680 0.00000 0.00025 0.00003 0.00029 1.92709 A6 1.92730 0.00001 -0.00023 -0.00001 -0.00024 1.92705 A7 1.93310 0.00001 -0.00015 0.00002 -0.00013 1.93298 A8 1.98127 -0.00003 0.00003 -0.00007 -0.00004 1.98123 A9 1.82584 -0.00002 0.00018 -0.00007 0.00011 1.82595 A10 1.89633 0.00000 0.00016 -0.00002 0.00014 1.89647 A11 1.89049 0.00001 -0.00005 0.00016 0.00011 1.89061 A12 1.93451 0.00004 -0.00019 -0.00002 -0.00020 1.93431 A13 1.89591 -0.00001 0.00019 -0.00003 0.00015 1.89606 A14 1.96570 -0.00003 0.00047 -0.00012 0.00035 1.96605 A15 1.93012 0.00001 -0.00027 -0.00007 -0.00034 1.92978 A16 1.92511 0.00002 0.00007 -0.00006 0.00000 1.92511 A17 1.86012 0.00002 -0.00058 0.00024 -0.00034 1.85978 A18 1.88410 -0.00002 0.00007 0.00006 0.00013 1.88423 A19 2.07172 0.00003 0.00021 0.00014 0.00035 2.07207 A20 2.11076 -0.00007 -0.00029 -0.00030 -0.00059 2.11017 A21 2.08668 0.00004 0.00014 0.00025 0.00039 2.08707 A22 1.93876 0.00001 -0.00008 -0.00004 -0.00012 1.93864 A23 1.93870 0.00000 -0.00007 0.00000 -0.00007 1.93863 A24 1.94774 0.00000 0.00010 0.00009 0.00019 1.94793 A25 1.87010 -0.00001 -0.00067 -0.00041 -0.00108 1.86901 A26 1.86614 0.00000 0.00049 0.00026 0.00075 1.86689 A27 1.89916 0.00000 0.00022 0.00010 0.00032 1.89948 A28 1.89471 0.00010 -0.00027 0.00016 -0.00012 1.89459 A29 1.76292 0.00005 -0.00018 0.00005 -0.00013 1.76279 A30 1.90797 -0.00008 -0.00001 0.00011 0.00010 1.90807 A31 1.78457 -0.00006 -0.00008 0.00028 0.00020 1.78477 D1 -1.09610 0.00000 0.00549 0.00059 0.00608 -1.09002 D2 1.04270 -0.00002 0.00561 0.00053 0.00614 1.04884 D3 -3.12937 0.00000 0.00552 0.00042 0.00595 -3.12342 D4 3.10855 0.00001 0.00495 0.00054 0.00549 3.11404 D5 -1.03583 -0.00001 0.00507 0.00048 0.00555 -1.03028 D6 1.07528 0.00000 0.00498 0.00037 0.00535 1.08064 D7 0.99764 0.00001 0.00476 0.00056 0.00532 1.00297 D8 3.13645 -0.00001 0.00488 0.00050 0.00538 -3.14135 D9 -1.03562 0.00001 0.00479 0.00040 0.00519 -1.03043 D10 2.98522 0.00001 0.00011 0.00011 0.00022 2.98544 D11 -1.16012 0.00001 0.00064 -0.00007 0.00057 -1.15956 D12 0.94964 -0.00002 0.00085 -0.00012 0.00073 0.95037 D13 -1.13897 -0.00001 0.00006 0.00008 0.00014 -1.13884 D14 0.99887 -0.00001 0.00059 -0.00011 0.00048 0.99935 D15 3.10863 -0.00004 0.00080 -0.00016 0.00065 3.10928 D16 0.93636 0.00003 -0.00001 0.00025 0.00024 0.93660 D17 3.07421 0.00003 0.00052 0.00007 0.00059 3.07479 D18 -1.09922 0.00000 0.00073 0.00002 0.00075 -1.09847 D19 2.95378 0.00000 0.00016 0.00021 0.00037 2.95415 D20 0.89126 0.00000 0.00027 0.00014 0.00041 0.89167 D21 -1.18760 -0.00003 0.00021 0.00008 0.00028 -1.18731 D22 -0.17922 0.00002 0.00134 0.00134 0.00268 -0.17654 D23 -3.14082 0.00001 0.00093 0.00073 0.00165 -3.13916 D24 1.94211 0.00000 0.00195 0.00117 0.00312 1.94523 D25 -1.01948 -0.00001 0.00154 0.00056 0.00209 -1.01739 D26 -2.31511 0.00003 0.00133 0.00146 0.00279 -2.31232 D27 1.00648 0.00002 0.00092 0.00085 0.00176 1.00825 D28 1.51175 0.00001 0.00003 0.00018 0.00020 1.51195 D29 -0.54587 0.00000 0.00028 0.00011 0.00040 -0.54547 D30 -2.61385 -0.00002 0.00048 0.00003 0.00051 -2.61334 D31 1.48005 -0.00002 -0.01151 -0.00690 -0.01841 1.46164 D32 -0.59971 -0.00002 -0.01057 -0.00635 -0.01692 -0.61663 D33 -2.72240 -0.00001 -0.01087 -0.00654 -0.01742 -2.73982 D34 -1.48002 -0.00003 -0.01194 -0.00751 -0.01944 -1.49946 D35 2.72341 -0.00002 -0.01100 -0.00696 -0.01796 2.70546 D36 0.60071 -0.00002 -0.01130 -0.00715 -0.01845 0.58227 D37 -1.92765 0.00000 0.00041 0.00066 0.00107 -1.92658 D38 -1.28895 0.00000 -0.00257 0.00113 -0.00144 -1.29039 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.028383 0.001800 NO RMS Displacement 0.006116 0.001200 NO Predicted change in Energy=-1.099778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158527 -2.403886 1.067863 2 6 0 0.724521 -1.767281 1.067347 3 1 0 0.703289 -1.159447 1.969827 4 1 0 1.610606 -2.398929 1.080361 5 6 0 0.722646 -0.884399 -0.164960 6 1 0 0.772139 -1.489635 -1.075799 7 6 0 -0.497922 0.037527 -0.254683 8 1 0 -0.342421 0.745867 -1.077609 9 6 0 -1.765549 -0.709801 -0.450956 10 1 0 -1.716326 -1.766900 -0.677167 11 6 0 -3.059613 0.003261 -0.565186 12 1 0 -3.230176 0.349944 -1.593479 13 1 0 -3.080046 0.883471 0.077012 14 1 0 -3.897764 -0.642111 -0.304122 15 8 0 1.928848 -0.122810 -0.065153 16 8 0 2.141018 0.555562 -1.302139 17 1 0 2.906994 0.082404 -1.642031 18 8 0 -0.626566 0.819743 0.938419 19 8 0 0.159094 1.999967 0.814793 20 1 0 1.057468 1.660328 0.919817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088596 0.000000 3 H 1.762071 1.088293 0.000000 4 H 1.769185 1.088253 1.775018 0.000000 5 C 2.145964 1.515937 2.152520 2.152463 0.000000 6 H 2.509439 2.161581 3.064246 2.485733 1.094709 7 C 2.797287 2.549405 2.797159 3.487772 1.532248 8 H 3.815470 3.472048 3.743073 4.284961 2.150596 9 C 2.785544 3.102251 3.486766 4.073881 2.510656 10 H 2.424380 3.000178 3.637323 3.815344 2.643814 11 C 4.108224 4.485494 4.683761 5.503571 3.905586 12 H 4.909313 5.215580 5.517931 6.175670 4.380533 13 H 4.508190 4.741517 4.697860 5.812321 4.200522 14 H 4.355237 4.951006 5.158311 5.945196 4.628851 15 O 3.293049 2.331790 2.591863 2.567917 1.430001 16 O 4.434315 3.607843 3.964099 3.832318 2.319147 17 H 4.787753 3.940209 4.409537 3.905003 2.808526 18 O 3.260000 2.921430 2.597983 3.922364 2.437605 19 O 4.422539 3.817807 3.407661 4.639796 3.097915 20 H 4.244808 3.446901 3.029703 4.099916 2.786482 6 7 8 9 10 6 H 0.000000 7 C 2.149304 0.000000 8 H 2.497943 1.096874 0.000000 9 C 2.727348 1.484554 2.130013 0.000000 10 H 2.535398 2.217873 2.891707 1.082152 0.000000 11 C 4.143885 2.580668 2.863071 1.481927 2.224956 12 H 4.435151 3.058626 2.960069 2.138586 2.759057 13 H 4.669040 2.737336 2.974336 2.131940 3.074571 14 H 4.808511 3.467461 3.894256 2.138337 2.482536 15 O 2.056111 2.439435 2.634071 3.760582 4.045354 16 O 2.471415 2.886092 2.500820 4.193676 4.545715 17 H 2.711001 3.676982 3.364142 4.886604 5.072078 18 O 3.368483 1.432447 2.037293 2.359481 3.238583 19 O 4.015904 2.329511 2.324966 3.556573 4.464575 20 H 3.739808 2.536173 2.604926 3.932678 4.689370 11 12 13 14 15 11 C 0.000000 12 H 1.098485 0.000000 13 H 1.089773 1.760037 0.000000 14 H 1.089568 1.758491 1.772379 0.000000 15 O 5.015045 5.401371 5.110952 5.854588 0.000000 16 O 5.281543 5.383018 5.410092 6.236774 1.426653 17 H 6.063518 6.143190 6.280244 6.972780 1.866929 18 O 2.974422 3.661967 2.601085 3.792316 2.902707 19 O 4.031284 4.473198 3.504699 4.968968 2.900434 20 H 4.679900 5.139811 4.293350 5.599427 2.215638 16 17 18 19 20 16 O 0.000000 17 H 0.962354 0.000000 18 O 3.570632 4.437165 0.000000 19 O 3.239711 4.154995 1.423191 0.000000 20 H 2.707707 3.531806 1.882260 0.966158 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 -0.166499 2.388310 -1.105197 2 6 0 0.715741 1.750589 -1.102657 3 1 0 0.686733 1.130260 -1.996375 4 1 0 1.602477 2.380804 -1.131366 5 6 0 0.722371 0.884980 0.141827 6 1 0 0.779701 1.502790 1.043721 7 6 0 -0.498598 -0.033966 0.253885 8 1 0 -0.337569 -0.730971 1.085382 9 6 0 -1.763735 0.717727 0.449552 10 1 0 -1.711448 1.777811 0.660601 11 6 0 -3.057750 0.008066 0.583769 12 1 0 -3.220729 -0.324016 1.618094 13 1 0 -3.084269 -0.880985 -0.045906 14 1 0 -3.897112 0.650859 0.320244 15 8 0 1.926819 0.120454 0.043290 16 8 0 2.147776 -0.540888 1.287936 17 1 0 2.916958 -0.064065 1.615232 18 8 0 -0.637494 -0.832569 -0.927150 19 8 0 0.147648 -2.012009 -0.793174 20 1 0 1.045596 -1.675074 -0.909903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0751470 1.1377322 0.9857352 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 508.4214241149 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 = 508.4099842541 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000567 0.000038 0.000035 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836283022 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000049201 0.000028266 0.000021888 2 6 0.000032618 -0.000050179 -0.000067617 3 1 0.000011623 0.000014940 0.000015812 4 1 0.000006510 0.000003329 0.000006087 5 6 0.000067958 0.000072337 0.000041057 6 1 -0.000008307 -0.000042362 -0.000038774 7 6 -0.000003234 0.000214924 0.000115124 8 1 0.000008970 -0.000018795 -0.000033585 9 6 -0.000002649 -0.000066309 -0.000025734 10 1 0.000004290 -0.000013094 0.000064594 11 6 0.000030369 0.000005567 -0.000007982 12 1 0.000005021 0.000028480 -0.000000462 13 1 -0.000006608 0.000009590 0.000026611 14 1 -0.000014798 -0.000006832 -0.000008356 15 8 -0.000066722 0.000042694 -0.000175290 16 8 -0.000034908 -0.000059774 0.000226109 17 1 0.000084596 -0.000025724 -0.000072314 18 8 -0.000131442 -0.000280022 -0.000037164 19 8 0.000027249 0.000215899 -0.000050912 20 1 0.000038663 -0.000072933 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280022 RMS 0.000077538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167043 RMS 0.000046526 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= -1.80D-06 DEPred=-1.10D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 7.7280D-01 1.4384D-01 Trust test= 1.63D+00 RLast= 4.79D-02 DXMaxT set to 4.60D-01 ITU= 1 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00047 0.00110 0.00540 0.00582 0.00621 Eigenvalues --- 0.00923 0.00995 0.01510 0.02603 0.04379 Eigenvalues --- 0.04794 0.05242 0.05687 0.05783 0.06275 Eigenvalues --- 0.07168 0.07229 0.07894 0.08732 0.15700 Eigenvalues --- 0.15928 0.15994 0.16001 0.16011 0.16056 Eigenvalues --- 0.16164 0.16492 0.17225 0.18051 0.19955 Eigenvalues --- 0.20266 0.21631 0.24631 0.26460 0.30040 Eigenvalues --- 0.31182 0.32477 0.33159 0.33433 0.33791 Eigenvalues --- 0.33905 0.34078 0.34233 0.34293 0.34396 Eigenvalues --- 0.34923 0.35301 0.35496 0.37878 0.40041 Eigenvalues --- 0.41951 0.49270 0.52657 0.53361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.43970447D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.39981 -2.19494 0.43157 0.30056 0.06301 Iteration 1 RMS(Cart)= 0.00821016 RMS(Int)= 0.00008291 Iteration 2 RMS(Cart)= 0.00008581 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 0.00002 0.00011 -0.00003 0.00007 2.05722 R2 2.05658 0.00002 0.00007 -0.00005 0.00002 2.05660 R3 2.05650 0.00000 0.00015 -0.00005 0.00009 2.05660 R4 2.86471 -0.00002 0.00004 0.00003 0.00007 2.86478 R5 2.06870 0.00005 0.00024 -0.00007 0.00016 2.06886 R6 2.89553 0.00004 -0.00001 0.00014 0.00012 2.89565 R7 2.70231 -0.00004 -0.00002 -0.00004 -0.00007 2.70224 R8 2.07279 0.00001 0.00012 -0.00007 0.00006 2.07285 R9 2.80540 0.00001 -0.00007 0.00005 -0.00002 2.80538 R10 2.70693 -0.00014 0.00031 -0.00016 0.00016 2.70709 R11 2.04497 0.00000 0.00000 -0.00006 -0.00006 2.04491 R12 2.80044 0.00000 0.00008 -0.00004 0.00003 2.80047 R13 2.07584 0.00001 0.00018 -0.00004 0.00014 2.07598 R14 2.05937 0.00002 0.00032 0.00004 0.00036 2.05973 R15 2.05898 0.00001 -0.00014 -0.00013 -0.00027 2.05871 R16 2.69598 -0.00017 -0.00042 0.00006 -0.00036 2.69562 R17 1.81858 0.00010 0.00030 -0.00010 0.00020 1.81878 R18 2.68944 0.00016 -0.00020 0.00008 -0.00012 2.68932 R19 1.82577 0.00006 0.00023 -0.00008 0.00015 1.82593 A1 1.88641 -0.00001 0.00028 -0.00009 0.00019 1.88660 A2 1.89764 0.00002 -0.00023 0.00007 -0.00016 1.89748 A3 1.91768 -0.00001 -0.00013 0.00010 -0.00003 1.91765 A4 1.90726 -0.00001 0.00002 -0.00002 0.00000 1.90726 A5 1.92709 -0.00001 0.00020 -0.00010 0.00010 1.92719 A6 1.92705 0.00001 -0.00014 0.00004 -0.00010 1.92695 A7 1.93298 0.00001 -0.00017 -0.00005 -0.00022 1.93275 A8 1.98123 -0.00004 -0.00019 0.00014 -0.00004 1.98119 A9 1.82595 -0.00004 -0.00006 0.00011 0.00005 1.82600 A10 1.89647 -0.00001 0.00004 -0.00011 -0.00006 1.89641 A11 1.89061 0.00000 0.00039 -0.00023 0.00016 1.89076 A12 1.93431 0.00008 0.00001 0.00013 0.00013 1.93444 A13 1.89606 -0.00001 0.00006 0.00003 0.00009 1.89615 A14 1.96605 -0.00006 0.00012 -0.00001 0.00011 1.96616 A15 1.92978 0.00007 -0.00030 0.00030 0.00000 1.92978 A16 1.92511 0.00003 0.00008 -0.00016 -0.00008 1.92503 A17 1.85978 0.00002 0.00002 -0.00007 -0.00005 1.85973 A18 1.88423 -0.00004 0.00001 -0.00009 -0.00007 1.88416 A19 2.07207 0.00002 0.00053 -0.00004 0.00048 2.07256 A20 2.11017 -0.00006 -0.00079 -0.00015 -0.00094 2.10923 A21 2.08707 0.00005 0.00054 0.00026 0.00080 2.08786 A22 1.93864 0.00001 -0.00005 -0.00009 -0.00014 1.93850 A23 1.93863 0.00000 -0.00010 -0.00002 -0.00013 1.93850 A24 1.94793 0.00001 0.00023 0.00010 0.00033 1.94826 A25 1.86901 -0.00001 -0.00104 -0.00044 -0.00148 1.86753 A26 1.86689 0.00000 0.00069 0.00033 0.00102 1.86791 A27 1.89948 0.00000 0.00025 0.00012 0.00037 1.89985 A28 1.89459 0.00015 0.00028 0.00001 0.00029 1.89488 A29 1.76279 0.00008 0.00023 0.00011 0.00034 1.76313 A30 1.90807 -0.00009 -0.00007 -0.00002 -0.00010 1.90797 A31 1.78477 -0.00010 0.00003 -0.00033 -0.00029 1.78448 D1 -1.09002 -0.00002 0.00443 -0.00139 0.00303 -1.08699 D2 1.04884 -0.00006 0.00422 -0.00147 0.00275 1.05160 D3 -3.12342 -0.00001 0.00408 -0.00116 0.00293 -3.12049 D4 3.11404 0.00000 0.00404 -0.00129 0.00275 3.11679 D5 -1.03028 -0.00003 0.00383 -0.00136 0.00247 -1.02781 D6 1.08064 0.00001 0.00369 -0.00105 0.00264 1.08328 D7 1.00297 0.00001 0.00397 -0.00122 0.00275 1.00572 D8 -3.14135 -0.00003 0.00376 -0.00129 0.00247 -3.13888 D9 -1.03043 0.00002 0.00362 -0.00098 0.00265 -1.02779 D10 2.98544 0.00002 -0.00001 0.00048 0.00047 2.98591 D11 -1.15956 0.00001 0.00022 0.00029 0.00050 -1.15905 D12 0.95037 -0.00004 0.00010 0.00038 0.00048 0.95085 D13 -1.13884 0.00000 -0.00033 0.00043 0.00011 -1.13873 D14 0.99935 0.00000 -0.00010 0.00024 0.00014 0.99949 D15 3.10928 -0.00005 -0.00022 0.00034 0.00012 3.10939 D16 0.93660 0.00004 0.00018 0.00016 0.00034 0.93695 D17 3.07479 0.00003 0.00040 -0.00003 0.00037 3.07517 D18 -1.09847 -0.00001 0.00029 0.00006 0.00035 -1.09812 D19 2.95415 0.00000 0.00029 0.00008 0.00037 2.95452 D20 0.89167 0.00000 0.00034 0.00019 0.00053 0.89219 D21 -1.18731 -0.00003 0.00004 0.00039 0.00043 -1.18688 D22 -0.17654 0.00003 0.00400 0.00035 0.00435 -0.17219 D23 -3.13916 0.00002 0.00216 -0.00009 0.00208 -3.13709 D24 1.94523 0.00000 0.00422 0.00027 0.00449 1.94972 D25 -1.01739 -0.00001 0.00238 -0.00017 0.00221 -1.01517 D26 -2.31232 0.00001 0.00430 0.00005 0.00434 -2.30798 D27 1.00825 0.00000 0.00246 -0.00039 0.00206 1.01031 D28 1.51195 0.00004 -0.00002 -0.00011 -0.00013 1.51182 D29 -0.54547 0.00000 0.00005 -0.00026 -0.00021 -0.54568 D30 -2.61334 -0.00002 -0.00006 0.00001 -0.00005 -2.61339 D31 1.46164 -0.00002 -0.01805 -0.00762 -0.02568 1.43596 D32 -0.61663 -0.00001 -0.01664 -0.00700 -0.02364 -0.64027 D33 -2.73982 -0.00001 -0.01705 -0.00720 -0.02426 -2.76408 D34 -1.49946 -0.00003 -0.01990 -0.00804 -0.02794 -1.52740 D35 2.70546 -0.00002 -0.01849 -0.00741 -0.02590 2.67955 D36 0.58227 -0.00002 -0.01890 -0.00762 -0.02652 0.55574 D37 -1.92658 -0.00001 0.00222 -0.00037 0.00185 -1.92473 D38 -1.29039 0.00002 -0.00075 -0.00013 -0.00088 -1.29127 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.041010 0.001800 NO RMS Displacement 0.008210 0.001200 NO Predicted change in Energy=-8.382429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.156248 -2.405139 1.068748 2 6 0 0.725291 -1.766379 1.068500 3 1 0 0.701954 -1.157753 1.970407 4 1 0 1.612830 -2.396041 1.082816 5 6 0 0.722517 -0.884742 -0.164744 6 1 0 0.771312 -1.491167 -1.074934 7 6 0 -0.498358 0.036868 -0.254644 8 1 0 -0.343822 0.744161 -1.078690 9 6 0 -1.766099 -0.710829 -0.448696 10 1 0 -1.717638 -1.769083 -0.669451 11 6 0 -3.059368 0.003344 -0.565193 12 1 0 -3.217368 0.369710 -1.588739 13 1 0 -3.087742 0.872234 0.092259 14 1 0 -3.900080 -0.646847 -0.325823 15 8 0 1.928698 -0.122970 -0.066620 16 8 0 2.139969 0.554585 -1.303988 17 1 0 2.904731 0.080236 -1.645243 18 8 0 -0.626070 0.820759 0.937557 19 8 0 0.159402 2.000777 0.811526 20 1 0 1.057802 1.661151 0.917108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088635 0.000000 3 H 1.762235 1.088305 0.000000 4 H 1.769157 1.088304 1.775069 0.000000 5 C 2.146005 1.515976 2.152633 2.152461 0.000000 6 H 2.508203 2.161520 3.064324 2.486531 1.094796 7 C 2.798537 2.549456 2.796198 3.487830 1.532312 8 H 3.816382 3.472210 3.742716 4.285028 2.150744 9 C 2.786565 3.102111 3.484693 4.074632 2.510793 10 H 2.421537 2.998063 3.632767 3.815171 2.644077 11 C 4.110798 4.486036 4.682409 5.504763 3.905344 12 H 4.912482 5.212327 5.510150 6.173929 4.373112 13 H 4.504261 4.738623 4.691490 5.810181 4.203699 14 H 4.364940 4.958986 5.168405 5.952824 4.631516 15 O 3.293077 2.331840 2.593291 2.566676 1.429964 16 O 4.434236 3.607892 3.965054 3.831566 2.319204 17 H 4.786693 3.940095 4.411097 3.904262 2.808045 18 O 3.262571 2.921747 2.597102 3.921936 2.437722 19 O 4.424691 3.818079 3.407884 4.638756 3.097809 20 H 4.246367 3.446947 3.030229 4.098332 2.786466 6 7 8 9 10 6 H 0.000000 7 C 2.149378 0.000000 8 H 2.498045 1.096903 0.000000 9 C 2.727554 1.484545 2.129967 0.000000 10 H 2.537031 2.218145 2.893310 1.082118 0.000000 11 C 4.143369 2.579988 2.861238 1.481945 2.225445 12 H 4.431301 3.046902 2.942385 2.138562 2.769245 13 H 4.673361 2.742825 2.986071 2.132009 3.071472 14 H 4.805824 3.470482 3.892131 2.138473 2.478012 15 O 2.056259 2.439570 2.634493 3.760729 4.045845 16 O 2.472000 2.886160 2.501182 4.194062 4.547879 17 H 2.710357 3.676501 3.363759 4.886119 5.073308 18 O 3.368649 1.432529 2.037347 2.359476 3.237480 19 O 4.015823 2.329443 2.324916 3.556476 4.464125 20 H 3.739976 2.536323 2.605501 3.932700 4.689002 11 12 13 14 15 11 C 0.000000 12 H 1.098560 0.000000 13 H 1.089962 1.759286 0.000000 14 H 1.089423 1.759102 1.772651 0.000000 15 O 5.014512 5.389024 5.116673 5.858011 0.000000 16 O 5.280415 5.368083 5.420273 6.235578 1.426463 17 H 6.061592 6.129200 6.289349 6.969575 1.867079 18 O 2.974452 3.646977 2.603268 3.803832 2.902729 19 O 4.030580 4.452441 3.512107 4.978239 2.900319 20 H 4.679384 5.120954 4.299803 5.608238 2.215687 16 17 18 19 20 16 O 0.000000 17 H 0.962457 0.000000 18 O 3.570202 4.436867 0.000000 19 O 3.238752 4.154639 1.423127 0.000000 20 H 2.707183 3.532150 1.882047 0.966238 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 -0.164074 2.391688 -1.101937 2 6 0 0.716510 1.751613 -1.101184 3 1 0 0.684926 1.132221 -1.995478 4 1 0 1.604814 2.379683 -1.130310 5 6 0 0.722530 0.884877 0.142567 6 1 0 0.779636 1.502128 1.044963 7 6 0 -0.498904 -0.033695 0.253502 8 1 0 -0.338669 -0.731265 1.084716 9 6 0 -1.763933 0.718243 0.448862 10 1 0 -1.712138 1.778998 0.656458 11 6 0 -3.057242 0.007524 0.584482 12 1 0 -3.207408 -0.346261 1.613618 13 1 0 -3.092243 -0.869165 -0.062208 14 1 0 -3.898937 0.656090 0.344161 15 8 0 1.926764 0.120114 0.043795 16 8 0 2.147151 -0.542836 1.287468 17 1 0 2.915361 -0.065601 1.616745 18 8 0 -0.637484 -0.831669 -0.928096 19 8 0 0.147280 -2.011300 -0.794273 20 1 0 1.045279 -1.674359 -0.911254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0749505 1.1379589 0.9858362 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 508.4297857861 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 = 508.4183433086 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000588 -0.000028 0.000094 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836285199 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028520 0.000053423 0.000036986 2 6 0.000046901 -0.000068595 -0.000076030 3 1 0.000012944 0.000008072 0.000007489 4 1 -0.000019115 0.000017642 0.000003589 5 6 0.000013502 0.000037224 0.000005936 6 1 0.000003536 -0.000003648 -0.000010133 7 6 0.000035411 0.000196581 0.000119448 8 1 0.000001204 -0.000041948 -0.000011503 9 6 -0.000029632 -0.000056885 -0.000038751 10 1 0.000006131 0.000007645 0.000049072 11 6 0.000019993 0.000012967 -0.000018414 12 1 0.000008206 0.000007579 0.000027221 13 1 -0.000006804 -0.000008635 0.000009048 14 1 0.000001000 0.000005942 -0.000004179 15 8 -0.000048576 0.000006475 -0.000084217 16 8 0.000021756 -0.000061774 0.000100399 17 1 0.000008407 0.000010665 -0.000017899 18 8 -0.000163228 -0.000306020 -0.000063782 19 8 0.000139244 0.000189410 -0.000016456 20 1 -0.000022363 -0.000006121 -0.000017825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306020 RMS 0.000069733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218610 RMS 0.000038455 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= -2.18D-06 DEPred=-8.38D-07 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 7.7280D-01 1.9238D-01 Trust test= 2.60D+00 RLast= 6.41D-02 DXMaxT set to 4.60D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00030 0.00106 0.00501 0.00595 0.00640 Eigenvalues --- 0.00920 0.01013 0.01514 0.02597 0.04370 Eigenvalues --- 0.04800 0.05262 0.05693 0.05794 0.06186 Eigenvalues --- 0.07167 0.07228 0.07863 0.08735 0.15714 Eigenvalues --- 0.15907 0.15998 0.16003 0.16011 0.16054 Eigenvalues --- 0.16168 0.16507 0.17247 0.17864 0.19951 Eigenvalues --- 0.20324 0.21512 0.24988 0.25801 0.28774 Eigenvalues --- 0.30636 0.31990 0.33178 0.33452 0.33717 Eigenvalues --- 0.33838 0.33990 0.34208 0.34289 0.34400 Eigenvalues --- 0.34436 0.35200 0.35454 0.37433 0.39748 Eigenvalues --- 0.41825 0.44957 0.52386 0.58381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.75015232D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26026 -1.34776 -0.85103 0.92016 0.01836 Iteration 1 RMS(Cart)= 0.00986608 RMS(Int)= 0.00012110 Iteration 2 RMS(Cart)= 0.00012529 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 -0.00001 0.00009 -0.00007 0.00002 2.05724 R2 2.05660 0.00001 0.00007 0.00000 0.00007 2.05666 R3 2.05660 -0.00003 0.00008 -0.00007 0.00001 2.05661 R4 2.86478 -0.00003 0.00008 -0.00008 0.00000 2.86478 R5 2.06886 0.00001 0.00024 -0.00010 0.00014 2.06901 R6 2.89565 0.00000 0.00023 -0.00018 0.00004 2.89569 R7 2.70224 -0.00004 -0.00023 0.00007 -0.00015 2.70209 R8 2.07285 -0.00002 0.00007 -0.00008 0.00000 2.07284 R9 2.80538 0.00002 0.00006 0.00008 0.00014 2.80552 R10 2.70709 -0.00014 -0.00013 -0.00005 -0.00018 2.70690 R11 2.04491 -0.00002 -0.00006 -0.00006 -0.00012 2.04479 R12 2.80047 -0.00002 0.00004 -0.00004 0.00000 2.80047 R13 2.07598 -0.00002 0.00013 -0.00007 0.00007 2.07604 R14 2.05973 0.00000 0.00036 0.00003 0.00039 2.06012 R15 2.05871 0.00000 -0.00023 -0.00012 -0.00034 2.05837 R16 2.69562 -0.00009 -0.00075 0.00028 -0.00047 2.69515 R17 1.81878 0.00001 0.00028 -0.00013 0.00014 1.81892 R18 2.68932 0.00022 0.00023 0.00022 0.00045 2.68977 R19 1.82593 -0.00002 0.00019 -0.00010 0.00009 1.82602 A1 1.88660 -0.00002 0.00000 -0.00012 -0.00012 1.88648 A2 1.89748 0.00002 0.00009 0.00008 0.00017 1.89765 A3 1.91765 0.00001 0.00000 0.00007 0.00007 1.91772 A4 1.90726 0.00000 -0.00009 0.00000 -0.00009 1.90717 A5 1.92719 -0.00002 -0.00004 -0.00005 -0.00009 1.92710 A6 1.92695 0.00001 0.00004 0.00002 0.00006 1.92700 A7 1.93275 0.00002 -0.00022 0.00018 -0.00004 1.93272 A8 1.98119 -0.00003 -0.00009 -0.00003 -0.00012 1.98107 A9 1.82600 -0.00004 -0.00009 -0.00019 -0.00028 1.82573 A10 1.89641 -0.00002 -0.00018 0.00004 -0.00014 1.89626 A11 1.89076 0.00000 0.00027 0.00005 0.00032 1.89109 A12 1.93444 0.00007 0.00034 -0.00005 0.00029 1.93473 A13 1.89615 0.00000 0.00002 0.00003 0.00004 1.89620 A14 1.96616 -0.00005 -0.00019 0.00008 -0.00011 1.96604 A15 1.92978 0.00005 0.00021 -0.00014 0.00007 1.92985 A16 1.92503 0.00002 -0.00012 -0.00006 -0.00018 1.92485 A17 1.85973 0.00002 0.00032 0.00002 0.00034 1.86007 A18 1.88416 -0.00003 -0.00021 0.00008 -0.00013 1.88402 A19 2.07256 0.00000 0.00054 0.00000 0.00054 2.07310 A20 2.10923 -0.00003 -0.00103 -0.00003 -0.00107 2.10816 A21 2.08786 0.00003 0.00093 0.00014 0.00107 2.08893 A22 1.93850 0.00000 -0.00009 -0.00005 -0.00014 1.93836 A23 1.93850 0.00000 -0.00013 0.00001 -0.00012 1.93838 A24 1.94826 0.00000 0.00035 0.00004 0.00038 1.94864 A25 1.86753 0.00000 -0.00139 -0.00034 -0.00173 1.86580 A26 1.86791 0.00000 0.00094 0.00029 0.00124 1.86915 A27 1.89985 -0.00001 0.00030 0.00004 0.00034 1.90019 A28 1.89488 0.00009 0.00054 -0.00024 0.00031 1.89519 A29 1.76313 0.00004 0.00054 -0.00026 0.00028 1.76341 A30 1.90797 -0.00004 -0.00016 0.00003 -0.00013 1.90784 A31 1.78448 -0.00002 -0.00041 0.00042 0.00001 1.78449 D1 -1.08699 -0.00003 0.00018 -0.00176 -0.00159 -1.08858 D2 1.05160 -0.00006 -0.00029 -0.00160 -0.00189 1.04970 D3 -3.12049 -0.00002 0.00001 -0.00181 -0.00179 -3.12229 D4 3.11679 -0.00001 0.00020 -0.00162 -0.00143 3.11536 D5 -1.02781 -0.00003 -0.00028 -0.00146 -0.00173 -1.02955 D6 1.08328 0.00001 0.00003 -0.00167 -0.00163 1.08165 D7 1.00572 0.00000 0.00031 -0.00160 -0.00129 1.00443 D8 -3.13888 -0.00002 -0.00016 -0.00144 -0.00160 -3.14048 D9 -1.02779 0.00002 0.00015 -0.00165 -0.00150 -1.02928 D10 2.98591 0.00001 0.00060 -0.00101 -0.00041 2.98550 D11 -1.15905 0.00000 0.00033 -0.00102 -0.00068 -1.15974 D12 0.95085 -0.00004 0.00008 -0.00096 -0.00088 0.94997 D13 -1.13873 0.00001 0.00011 -0.00076 -0.00065 -1.13938 D14 0.99949 -0.00001 -0.00015 -0.00077 -0.00092 0.99857 D15 3.10939 -0.00004 -0.00040 -0.00072 -0.00112 3.10827 D16 0.93695 0.00004 0.00054 -0.00071 -0.00018 0.93677 D17 3.07517 0.00002 0.00027 -0.00072 -0.00045 3.07472 D18 -1.09812 -0.00001 0.00002 -0.00066 -0.00064 -1.09876 D19 2.95452 0.00000 0.00032 -0.00045 -0.00013 2.95439 D20 0.89219 0.00000 0.00049 -0.00059 -0.00010 0.89210 D21 -1.18688 -0.00003 0.00034 -0.00063 -0.00029 -1.18717 D22 -0.17219 0.00002 0.00520 0.00077 0.00596 -0.16623 D23 -3.13709 0.00001 0.00227 0.00002 0.00229 -3.13480 D24 1.94972 0.00000 0.00500 0.00081 0.00581 1.95554 D25 -1.01517 -0.00001 0.00207 0.00006 0.00214 -1.01304 D26 -2.30798 0.00001 0.00520 0.00084 0.00604 -2.30194 D27 1.01031 0.00000 0.00227 0.00009 0.00236 1.01267 D28 1.51182 0.00004 -0.00015 -0.00045 -0.00060 1.51122 D29 -0.54568 0.00000 -0.00047 -0.00042 -0.00089 -0.54657 D30 -2.61339 -0.00001 -0.00040 -0.00039 -0.00079 -2.61418 D31 1.43596 -0.00001 -0.02421 -0.00589 -0.03010 1.40586 D32 -0.64027 -0.00001 -0.02231 -0.00544 -0.02775 -0.66802 D33 -2.76408 0.00000 -0.02285 -0.00552 -0.02837 -2.79245 D34 -1.52740 -0.00002 -0.02712 -0.00663 -0.03375 -1.56116 D35 2.67955 -0.00002 -0.02523 -0.00618 -0.03141 2.64814 D36 0.55574 -0.00001 -0.02576 -0.00627 -0.03203 0.52372 D37 -1.92473 -0.00001 0.00297 -0.00180 0.00116 -1.92357 D38 -1.29127 0.00003 -0.00029 0.00160 0.00131 -1.28996 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.050778 0.001800 NO RMS Displacement 0.009866 0.001200 NO Predicted change in Energy=-9.794520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.155866 -2.402140 1.073222 2 6 0 0.726507 -1.764521 1.069986 3 1 0 0.705787 -1.154361 1.970962 4 1 0 1.613371 -2.395163 1.083556 5 6 0 0.722219 -0.884808 -0.164625 6 1 0 0.769845 -1.492729 -1.073969 7 6 0 -0.499023 0.036358 -0.254481 8 1 0 -0.345492 0.742749 -1.079486 9 6 0 -1.766660 -0.712090 -0.446868 10 1 0 -1.718682 -1.771639 -0.661106 11 6 0 -3.059217 0.002970 -0.565804 12 1 0 -3.202473 0.393014 -1.582788 13 1 0 -3.097715 0.857673 0.109820 14 1 0 -3.902368 -0.652872 -0.352694 15 8 0 1.928437 -0.122963 -0.068725 16 8 0 2.138976 0.552748 -1.306939 17 1 0 2.902851 0.077236 -1.648774 18 8 0 -0.626295 0.821148 0.937059 19 8 0 0.159514 2.001088 0.809715 20 1 0 1.057999 1.661178 0.914093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088646 0.000000 3 H 1.762196 1.088339 0.000000 4 H 1.769280 1.088311 1.775045 0.000000 5 C 2.146065 1.515974 2.152593 2.152506 0.000000 6 H 2.508864 2.161548 3.064343 2.486129 1.094872 7 C 2.797647 2.549373 2.796779 3.487814 1.532336 8 H 3.815815 3.472149 3.742919 4.285136 2.150795 9 C 2.785965 3.102312 3.486330 4.074253 2.510779 10 H 2.418227 2.995944 3.631372 3.812506 2.644042 11 C 4.111011 4.486819 4.685067 5.504953 3.904914 12 H 4.914172 5.208555 5.504361 6.170548 4.364312 13 H 4.495442 4.735240 4.688150 5.807188 4.207547 14 H 4.373723 4.968527 5.185167 5.960014 4.634217 15 O 3.292873 2.331526 2.592099 2.567083 1.429883 16 O 4.434278 3.607572 3.963948 3.831567 2.319191 17 H 4.786681 3.939568 4.409808 3.903991 2.807737 18 O 3.260281 2.921203 2.597313 3.922017 2.437720 19 O 4.422365 3.816940 3.406430 4.638503 3.097478 20 H 4.243741 3.445229 3.027917 4.097689 2.785394 6 7 8 9 10 6 H 0.000000 7 C 2.149348 0.000000 8 H 2.498274 1.096902 0.000000 9 C 2.726997 1.484618 2.129902 0.000000 10 H 2.537916 2.218505 2.895314 1.082056 0.000000 11 C 4.142109 2.579269 2.859274 1.481945 2.226062 12 H 4.426538 3.033190 2.921980 2.138487 2.781520 13 H 4.678009 2.749632 3.000398 2.132080 3.067465 14 H 4.801580 3.473822 3.889390 2.138603 2.472901 15 O 2.056480 2.439764 2.634738 3.760825 4.046050 16 O 2.472401 2.886756 2.502082 4.194464 4.549879 17 H 2.710148 3.676747 3.364332 4.885893 5.074682 18 O 3.368600 1.432432 2.037510 2.359344 3.235735 19 O 4.015909 2.329452 2.325409 3.556751 4.463676 20 H 3.739325 2.535729 2.605313 3.932341 4.687797 11 12 13 14 15 11 C 0.000000 12 H 1.098595 0.000000 13 H 1.090169 1.758353 0.000000 14 H 1.089242 1.759790 1.772888 0.000000 15 O 5.013944 5.374463 5.124034 5.861717 0.000000 16 O 5.279464 5.350951 5.433518 6.233934 1.426213 17 H 6.060082 6.113841 6.301471 6.965909 1.867115 18 O 2.974411 3.628996 2.606448 3.816916 2.903378 19 O 4.030478 4.428648 3.522327 4.989346 2.900403 20 H 4.678805 5.098458 4.308414 5.618257 2.215119 16 17 18 19 20 16 O 0.000000 17 H 0.962533 0.000000 18 O 3.571314 4.437884 0.000000 19 O 3.239781 4.155873 1.423366 0.000000 20 H 2.707418 3.532795 1.882292 0.966286 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 -0.163468 2.389746 -1.104196 2 6 0 0.717813 1.750616 -1.101564 3 1 0 0.688294 1.130681 -1.995595 4 1 0 1.605599 2.379477 -1.129658 5 6 0 0.722661 0.884460 0.142594 6 1 0 0.779154 1.502199 1.044786 7 6 0 -0.499329 -0.033472 0.253022 8 1 0 -0.339900 -0.731077 1.084359 9 6 0 -1.763985 0.719311 0.448091 10 1 0 -1.712359 1.781051 0.650298 11 6 0 -3.056685 0.007919 0.585953 12 1 0 -3.191840 -0.370726 1.608338 13 1 0 -3.102457 -0.854048 -0.079920 14 1 0 -3.900522 0.662906 0.372930 15 8 0 1.926709 0.119446 0.044677 16 8 0 2.146754 -0.543066 1.288357 17 1 0 2.914355 -0.065219 1.618390 18 8 0 -0.638196 -0.831010 -0.928718 19 8 0 0.146670 -2.010898 -0.795225 20 1 0 1.044800 -1.673764 -0.911036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0747535 1.1378222 0.9860867 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 508.4340541305 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 = 508.4226080259 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 -0.000045 0.000138 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836287083 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006131 0.000044008 0.000039426 2 6 0.000036727 -0.000072082 -0.000043421 3 1 0.000008362 -0.000002988 -0.000010016 4 1 -0.000030850 0.000015690 0.000000073 5 6 -0.000040656 -0.000018431 0.000002301 6 1 0.000028220 0.000033697 0.000020347 7 6 0.000050203 0.000088263 0.000069476 8 1 -0.000012371 -0.000032677 0.000008658 9 6 -0.000028052 -0.000008526 -0.000044041 10 1 0.000003239 0.000018006 0.000026404 11 6 0.000010478 0.000013207 -0.000026589 12 1 0.000007967 -0.000011424 0.000040928 13 1 -0.000008115 -0.000014578 -0.000001016 14 1 0.000009203 0.000012001 0.000003923 15 8 -0.000020670 -0.000026695 0.000006308 16 8 0.000067451 -0.000027532 -0.000045980 17 1 -0.000048752 0.000039547 0.000018096 18 8 -0.000070607 -0.000140813 -0.000055301 19 8 0.000105924 0.000090314 0.000002019 20 1 -0.000061570 0.000001013 -0.000011593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140813 RMS 0.000041908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100072 RMS 0.000022972 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= -1.88D-06 DEPred=-9.79D-07 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 7.7280D-01 2.2840D-01 Trust test= 1.92D+00 RLast= 7.61D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00027 0.00107 0.00387 0.00596 0.00647 Eigenvalues --- 0.00919 0.00991 0.01514 0.02601 0.04384 Eigenvalues --- 0.04795 0.05329 0.05700 0.05718 0.05936 Eigenvalues --- 0.07164 0.07232 0.07875 0.08766 0.15713 Eigenvalues --- 0.15942 0.16004 0.16010 0.16012 0.16065 Eigenvalues --- 0.16227 0.16605 0.17279 0.17699 0.19861 Eigenvalues --- 0.20235 0.21702 0.24206 0.25877 0.28203 Eigenvalues --- 0.30404 0.32186 0.33221 0.33476 0.33752 Eigenvalues --- 0.33869 0.33970 0.34195 0.34284 0.34353 Eigenvalues --- 0.34526 0.35204 0.35443 0.37258 0.39600 Eigenvalues --- 0.41384 0.42813 0.52317 0.60964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.08830062D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80867 -0.80596 -1.08051 1.97336 -0.89556 Iteration 1 RMS(Cart)= 0.00444006 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00001942 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 2.05724 -0.00002 -0.00003 -0.00001 -0.00005 2.05719 R2 2.05666 -0.00001 0.00003 -0.00001 0.00002 2.05668 R3 2.05661 -0.00003 -0.00008 -0.00002 -0.00010 2.05651 R4 2.86478 0.00000 -0.00002 0.00004 0.00002 2.86480 R5 2.06901 -0.00004 0.00000 -0.00008 -0.00007 2.06893 R6 2.89569 0.00000 0.00008 -0.00010 -0.00002 2.89568 R7 2.70209 -0.00001 -0.00011 0.00005 -0.00006 2.70203 R8 2.07284 -0.00003 -0.00006 -0.00003 -0.00008 2.07276 R9 2.80552 0.00000 0.00019 -0.00010 0.00010 2.80562 R10 2.70690 -0.00008 -0.00048 0.00020 -0.00029 2.70662 R11 2.04479 -0.00002 -0.00009 -0.00002 -0.00011 2.04468 R12 2.80047 -0.00002 -0.00004 -0.00001 -0.00006 2.80041 R13 2.07604 -0.00004 -0.00005 -0.00008 -0.00013 2.07591 R14 2.06012 -0.00001 0.00010 0.00004 0.00014 2.06026 R15 2.05837 -0.00001 -0.00014 -0.00001 -0.00015 2.05822 R16 2.69515 0.00003 -0.00018 0.00016 -0.00002 2.69513 R17 1.81892 -0.00007 -0.00002 -0.00005 -0.00008 1.81885 R18 2.68977 0.00010 0.00052 -0.00006 0.00047 2.69024 R19 1.82602 -0.00006 -0.00003 -0.00003 -0.00006 1.82595 A1 1.88648 -0.00002 -0.00033 -0.00009 -0.00042 1.88606 A2 1.89765 0.00000 0.00036 -0.00002 0.00034 1.89799 A3 1.91772 0.00002 0.00017 0.00010 0.00027 1.91799 A4 1.90717 0.00000 -0.00012 0.00001 -0.00011 1.90706 A5 1.92710 -0.00002 -0.00025 -0.00003 -0.00029 1.92681 A6 1.92700 0.00001 0.00017 0.00003 0.00021 1.92721 A7 1.93272 0.00001 0.00006 0.00012 0.00018 1.93290 A8 1.98107 0.00000 -0.00002 0.00015 0.00013 1.98119 A9 1.82573 -0.00001 -0.00021 0.00002 -0.00019 1.82553 A10 1.89626 -0.00001 -0.00019 0.00006 -0.00012 1.89614 A11 1.89109 -0.00001 0.00007 -0.00019 -0.00012 1.89097 A12 1.93473 0.00002 0.00031 -0.00018 0.00012 1.93485 A13 1.89620 0.00000 -0.00005 0.00008 0.00003 1.89622 A14 1.96604 -0.00003 -0.00018 0.00000 -0.00018 1.96586 A15 1.92985 0.00004 0.00024 0.00010 0.00034 1.93018 A16 1.92485 0.00000 -0.00014 -0.00016 -0.00030 1.92455 A17 1.86007 0.00000 0.00031 0.00003 0.00034 1.86040 A18 1.88402 -0.00002 -0.00015 -0.00004 -0.00019 1.88384 A19 2.07310 -0.00001 0.00009 0.00021 0.00030 2.07340 A20 2.10816 0.00000 -0.00033 -0.00001 -0.00034 2.10783 A21 2.08893 0.00001 0.00048 0.00008 0.00056 2.08950 A22 1.93836 0.00000 -0.00005 0.00002 -0.00002 1.93833 A23 1.93838 0.00001 -0.00005 0.00008 0.00003 1.93840 A24 1.94864 0.00000 0.00015 -0.00003 0.00012 1.94876 A25 1.86580 0.00000 -0.00059 -0.00004 -0.00063 1.86517 A26 1.86915 0.00000 0.00046 0.00008 0.00054 1.86969 A27 1.90019 -0.00001 0.00006 -0.00011 -0.00005 1.90014 A28 1.89519 0.00003 0.00023 -0.00009 0.00014 1.89533 A29 1.76341 0.00001 0.00029 -0.00022 0.00007 1.76348 A30 1.90784 0.00001 -0.00020 0.00016 -0.00005 1.90780 A31 1.78449 -0.00004 -0.00020 -0.00008 -0.00028 1.78420 D1 -1.08858 -0.00003 -0.00492 -0.00117 -0.00608 -1.09466 D2 1.04970 -0.00003 -0.00513 -0.00088 -0.00602 1.04369 D3 -3.12229 -0.00002 -0.00491 -0.00101 -0.00592 -3.12821 D4 3.11536 -0.00001 -0.00445 -0.00110 -0.00555 3.10981 D5 -1.02955 -0.00002 -0.00467 -0.00082 -0.00548 -1.03503 D6 1.08165 0.00000 -0.00444 -0.00094 -0.00539 1.07626 D7 1.00443 -0.00001 -0.00426 -0.00111 -0.00536 0.99907 D8 -3.14048 -0.00001 -0.00447 -0.00082 -0.00529 3.13741 D9 -1.02928 0.00001 -0.00425 -0.00095 -0.00520 -1.03448 D10 2.98550 0.00001 -0.00061 -0.00005 -0.00066 2.98484 D11 -1.15974 -0.00001 -0.00094 -0.00020 -0.00114 -1.16088 D12 0.94997 -0.00002 -0.00108 -0.00019 -0.00127 0.94870 D13 -1.13938 0.00002 -0.00068 0.00025 -0.00043 -1.13981 D14 0.99857 0.00000 -0.00102 0.00010 -0.00091 0.99766 D15 3.10827 -0.00001 -0.00116 0.00012 -0.00104 3.10723 D16 0.93677 0.00001 -0.00053 -0.00005 -0.00058 0.93619 D17 3.07472 -0.00001 -0.00087 -0.00020 -0.00106 3.07366 D18 -1.09876 -0.00002 -0.00101 -0.00018 -0.00119 -1.09995 D19 2.95439 0.00000 -0.00040 0.00042 0.00002 2.95441 D20 0.89210 0.00000 -0.00039 0.00036 -0.00003 0.89207 D21 -1.18717 0.00000 -0.00038 0.00051 0.00013 -1.18705 D22 -0.16623 0.00002 0.00200 0.00279 0.00479 -0.16143 D23 -3.13480 0.00001 0.00027 0.00095 0.00122 -3.13358 D24 1.95554 0.00000 0.00171 0.00278 0.00449 1.96002 D25 -1.01304 -0.00001 -0.00002 0.00094 0.00091 -1.01213 D26 -2.30194 0.00000 0.00192 0.00270 0.00462 -2.29732 D27 1.01267 -0.00001 0.00019 0.00086 0.00104 1.01372 D28 1.51122 0.00002 -0.00076 0.00024 -0.00052 1.51069 D29 -0.54657 -0.00001 -0.00101 0.00008 -0.00093 -0.54750 D30 -2.61418 0.00000 -0.00094 0.00028 -0.00066 -2.61484 D31 1.40586 0.00000 -0.01072 -0.00032 -0.01104 1.39482 D32 -0.66802 0.00000 -0.00992 -0.00034 -0.01025 -0.67828 D33 -2.79245 0.00000 -0.01007 -0.00022 -0.01030 -2.80275 D34 -1.56116 -0.00001 -0.01243 -0.00219 -0.01462 -1.57578 D35 2.64814 -0.00001 -0.01162 -0.00221 -0.01383 2.63431 D36 0.52372 0.00000 -0.01178 -0.00210 -0.01388 0.50984 D37 -1.92357 -0.00001 -0.00093 -0.00047 -0.00140 -1.92497 D38 -1.28996 0.00001 0.00200 -0.00078 0.00122 -1.28874 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021175 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-2.300562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.157898 -2.397128 1.078414 2 6 0 0.727398 -1.763657 1.070660 3 1 0 0.712945 -1.152508 1.971098 4 1 0 1.611531 -2.398084 1.081434 5 6 0 0.722013 -0.884806 -0.164574 6 1 0 0.769016 -1.493175 -1.073605 7 6 0 -0.499315 0.036247 -0.254246 8 1 0 -0.346138 0.742434 -1.079434 9 6 0 -1.766794 -0.712555 -0.446691 10 1 0 -1.719003 -1.772919 -0.656611 11 6 0 -3.059102 0.002665 -0.566982 12 1 0 -3.196606 0.401468 -1.581282 13 1 0 -3.101896 0.851932 0.115328 14 1 0 -3.903020 -0.655235 -0.363899 15 8 0 1.928338 -0.123018 -0.070030 16 8 0 2.138167 0.552023 -1.308718 17 1 0 2.902534 0.077153 -1.650236 18 8 0 -0.627091 0.820857 0.937175 19 8 0 0.159168 2.000846 0.810311 20 1 0 1.057465 1.660334 0.914043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088621 0.000000 3 H 1.761911 1.088348 0.000000 4 H 1.769432 1.088258 1.774941 0.000000 5 C 2.146248 1.515985 2.152404 2.152624 0.000000 6 H 2.511471 2.161657 3.064215 2.484529 1.094833 7 C 2.795329 2.549481 2.799084 3.487933 1.532326 8 H 3.814262 3.472157 3.744090 4.285402 2.150774 9 C 2.784292 3.102928 3.491185 4.072991 2.510662 10 H 2.415988 2.994734 3.633750 3.808424 2.643749 11 C 4.108932 4.487688 4.690908 5.504151 3.904660 12 H 4.913234 5.207530 5.506255 6.168122 4.360865 13 H 4.488992 4.734707 4.691980 5.806234 4.209143 14 H 4.374974 4.972658 5.196790 5.961273 4.635015 15 O 3.292853 2.331335 2.589060 2.569467 1.429853 16 O 4.434839 3.607503 3.961549 3.833184 2.319274 17 H 4.788929 3.939932 4.406861 3.905830 2.808420 18 O 3.255075 2.920987 2.599781 3.923495 2.437872 19 O 4.417531 3.816038 3.405545 4.640414 3.097448 20 H 4.238764 3.443426 3.024589 4.099483 2.784543 6 7 8 9 10 6 H 0.000000 7 C 2.149219 0.000000 8 H 2.498310 1.096858 0.000000 9 C 2.726302 1.484670 2.129699 0.000000 10 H 2.538185 2.218698 2.896642 1.081999 0.000000 11 C 4.141098 2.579039 2.858328 1.481914 2.226341 12 H 4.424203 3.028167 2.914323 2.138389 2.786805 13 H 4.679428 2.752336 3.005602 2.132130 3.065636 14 H 4.799349 3.474965 3.888043 2.138598 2.470795 15 O 2.056336 2.439835 2.634606 3.760775 4.045905 16 O 2.472384 2.886909 2.502120 4.194159 4.550644 17 H 2.711149 3.677368 3.364861 4.886183 5.076284 18 O 3.368545 1.432279 2.037596 2.359102 3.234208 19 O 4.016122 2.329491 2.325956 3.556955 4.463260 20 H 3.738792 2.534980 2.605110 3.931748 4.686465 11 12 13 14 15 11 C 0.000000 12 H 1.098525 0.000000 13 H 1.090244 1.757946 0.000000 14 H 1.089161 1.760018 1.772854 0.000000 15 O 5.013713 5.368801 5.127195 5.862964 0.000000 16 O 5.278596 5.343853 5.438393 6.232664 1.426204 17 H 6.059711 6.108146 6.306400 6.964669 1.867131 18 O 2.974325 3.622282 2.607884 3.821433 2.904406 19 O 4.030748 4.420289 3.526690 4.993487 2.900992 20 H 4.678400 5.090041 4.311814 5.621513 2.215211 16 17 18 19 20 16 O 0.000000 17 H 0.962493 0.000000 18 O 3.572528 4.439149 0.000000 19 O 3.241267 4.157035 1.423612 0.000000 20 H 2.708678 3.533591 1.882282 0.966254 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 -0.165021 2.384624 -1.109443 2 6 0 0.719105 1.749512 -1.102468 3 1 0 0.695653 1.128621 -1.996025 4 1 0 1.604313 2.382022 -1.127843 5 6 0 0.722809 0.884182 0.142281 6 1 0 0.778880 1.502323 1.044178 7 6 0 -0.499437 -0.033405 0.252602 8 1 0 -0.340421 -0.730864 1.084084 9 6 0 -1.763770 0.719973 0.447868 10 1 0 -1.712141 1.782463 0.645784 11 6 0 -3.056336 0.008682 0.587176 12 1 0 -3.185759 -0.378773 1.606924 13 1 0 -3.106680 -0.847881 -0.085430 14 1 0 -3.900740 0.666010 0.384266 15 8 0 1.926817 0.119008 0.045578 16 8 0 2.146144 -0.542916 1.289689 17 1 0 2.914355 -0.065878 1.619353 18 8 0 -0.639071 -0.830690 -0.929033 19 8 0 0.146023 -2.010791 -0.796137 20 1 0 1.044027 -1.673220 -0.911377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742478 1.1375747 0.9862925 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 508.4237233305 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 = 508.4122756913 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-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000015 0.000132 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836287812 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000432 0.000012661 0.000010184 2 6 0.000017972 -0.000010942 -0.000015591 3 1 0.000002251 -0.000001322 -0.000004165 4 1 -0.000010536 0.000001554 -0.000001018 5 6 -0.000037545 -0.000007163 -0.000012538 6 1 0.000007905 0.000011695 0.000009687 7 6 0.000002235 -0.000014807 -0.000000216 8 1 -0.000000300 -0.000003003 0.000011400 9 6 -0.000011023 0.000010098 -0.000005127 10 1 -0.000004194 0.000007324 0.000001126 11 6 -0.000001930 -0.000001234 -0.000002084 12 1 -0.000001261 -0.000001689 0.000007405 13 1 0.000002303 -0.000006212 -0.000001975 14 1 0.000003970 0.000005145 -0.000000204 15 8 0.000019079 -0.000004990 0.000040493 16 8 0.000018013 -0.000005158 -0.000041329 17 1 -0.000023577 0.000009663 0.000013616 18 8 0.000004487 0.000002946 -0.000012376 19 8 0.000026355 -0.000023239 0.000009807 20 1 -0.000014636 0.000018673 -0.000007093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041329 RMS 0.000013474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029313 RMS 0.000008377 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= -7.29D-07 DEPred=-2.30D-07 R= 3.17D+00 Trust test= 3.17D+00 RLast= 3.60D-02 DXMaxT set to 4.60D-01 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00028 0.00108 0.00223 0.00580 0.00638 Eigenvalues --- 0.00911 0.00985 0.01514 0.02600 0.04384 Eigenvalues --- 0.04770 0.05360 0.05556 0.05707 0.06011 Eigenvalues --- 0.07159 0.07232 0.07899 0.08780 0.15720 Eigenvalues --- 0.15942 0.16004 0.16009 0.16015 0.16065 Eigenvalues --- 0.16189 0.16583 0.17431 0.17845 0.19829 Eigenvalues --- 0.20218 0.21770 0.24171 0.26370 0.29267 Eigenvalues --- 0.30331 0.32418 0.33191 0.33497 0.33784 Eigenvalues --- 0.33907 0.34025 0.34219 0.34282 0.34375 Eigenvalues --- 0.34852 0.35281 0.35581 0.37482 0.38969 Eigenvalues --- 0.41203 0.42508 0.52288 0.58385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.23661580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19987 -0.02852 -0.53669 0.50329 -0.13795 Iteration 1 RMS(Cart)= 0.00095899 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00001 -0.00003 0.00001 -0.00002 2.05717 R2 2.05668 0.00000 0.00001 -0.00001 0.00000 2.05668 R3 2.05651 -0.00001 -0.00004 0.00000 -0.00004 2.05647 R4 2.86480 -0.00001 -0.00002 -0.00002 -0.00004 2.86476 R5 2.06893 -0.00001 -0.00004 -0.00001 -0.00005 2.06888 R6 2.89568 -0.00001 -0.00005 0.00002 -0.00003 2.89564 R7 2.70203 0.00002 0.00000 0.00005 0.00005 2.70208 R8 2.07276 -0.00001 -0.00003 0.00000 -0.00003 2.07273 R9 2.80562 0.00001 0.00003 0.00001 0.00004 2.80566 R10 2.70662 -0.00001 -0.00007 -0.00001 -0.00008 2.70653 R11 2.04468 -0.00001 -0.00002 0.00000 -0.00002 2.04466 R12 2.80041 -0.00001 -0.00002 -0.00001 -0.00003 2.80038 R13 2.07591 -0.00001 -0.00005 0.00002 -0.00003 2.07588 R14 2.06026 -0.00001 0.00000 0.00000 0.00000 2.06026 R15 2.05822 -0.00001 -0.00002 -0.00001 -0.00003 2.05819 R16 2.69513 0.00002 0.00006 0.00003 0.00009 2.69522 R17 1.81885 -0.00003 -0.00005 -0.00001 -0.00006 1.81879 R18 2.69024 0.00000 0.00015 -0.00011 0.00004 2.69028 R19 1.82595 -0.00002 -0.00004 0.00000 -0.00004 1.82592 A1 1.88606 0.00000 -0.00012 -0.00002 -0.00014 1.88592 A2 1.89799 0.00000 0.00010 0.00001 0.00011 1.89810 A3 1.91799 0.00001 0.00006 0.00000 0.00006 1.91805 A4 1.90706 0.00000 -0.00002 0.00001 -0.00001 1.90704 A5 1.92681 -0.00001 -0.00007 -0.00004 -0.00011 1.92670 A6 1.92721 0.00000 0.00005 0.00004 0.00009 1.92730 A7 1.93290 0.00000 0.00009 -0.00003 0.00007 1.93296 A8 1.98119 0.00001 0.00001 0.00003 0.00005 1.98124 A9 1.82553 -0.00001 -0.00009 -0.00003 -0.00012 1.82541 A10 1.89614 0.00000 -0.00001 0.00003 0.00003 1.89617 A11 1.89097 0.00000 -0.00001 -0.00005 -0.00006 1.89091 A12 1.93485 0.00000 0.00000 0.00004 0.00003 1.93489 A13 1.89622 0.00000 0.00000 -0.00002 -0.00002 1.89620 A14 1.96586 0.00001 -0.00005 0.00006 0.00002 1.96588 A15 1.93018 -0.00001 0.00003 -0.00005 -0.00001 1.93017 A16 1.92455 0.00000 -0.00006 0.00003 -0.00003 1.92452 A17 1.86040 0.00000 0.00010 -0.00011 -0.00002 1.86039 A18 1.88384 0.00001 -0.00002 0.00008 0.00006 1.88390 A19 2.07340 0.00000 0.00003 -0.00005 -0.00003 2.07338 A20 2.10783 0.00001 0.00001 0.00005 0.00006 2.10789 A21 2.08950 -0.00001 0.00006 -0.00005 0.00001 2.08950 A22 1.93833 0.00000 0.00000 0.00002 0.00002 1.93836 A23 1.93840 0.00000 0.00002 -0.00003 -0.00001 1.93840 A24 1.94876 0.00000 0.00000 -0.00001 -0.00001 1.94875 A25 1.86517 0.00000 -0.00003 -0.00002 -0.00005 1.86512 A26 1.86969 0.00000 0.00005 0.00000 0.00005 1.86974 A27 1.90014 0.00000 -0.00004 0.00003 -0.00001 1.90013 A28 1.89533 -0.00002 -0.00004 -0.00004 -0.00008 1.89524 A29 1.76348 -0.00001 -0.00008 0.00001 -0.00007 1.76341 A30 1.90780 0.00000 0.00002 -0.00002 0.00000 1.90780 A31 1.78420 0.00002 0.00008 0.00000 0.00008 1.78428 D1 -1.09466 -0.00001 -0.00176 -0.00049 -0.00225 -1.09691 D2 1.04369 -0.00001 -0.00168 -0.00045 -0.00213 1.04156 D3 -3.12821 -0.00001 -0.00174 -0.00041 -0.00214 -3.13035 D4 3.10981 -0.00001 -0.00160 -0.00044 -0.00204 3.10777 D5 -1.03503 0.00000 -0.00153 -0.00040 -0.00193 -1.03695 D6 1.07626 0.00000 -0.00158 -0.00036 -0.00194 1.07432 D7 0.99907 0.00000 -0.00156 -0.00045 -0.00202 0.99705 D8 3.13741 0.00000 -0.00149 -0.00041 -0.00190 3.13552 D9 -1.03448 0.00000 -0.00155 -0.00037 -0.00191 -1.03639 D10 2.98484 -0.00001 -0.00034 0.00000 -0.00034 2.98450 D11 -1.16088 -0.00001 -0.00045 0.00006 -0.00039 -1.16127 D12 0.94870 0.00000 -0.00048 0.00017 -0.00031 0.94839 D13 -1.13981 0.00000 -0.00022 0.00001 -0.00021 -1.14002 D14 0.99766 0.00000 -0.00033 0.00007 -0.00025 0.99740 D15 3.10723 0.00001 -0.00035 0.00019 -0.00017 3.10706 D16 0.93619 0.00000 -0.00024 0.00000 -0.00024 0.93595 D17 3.07366 0.00000 -0.00034 0.00006 -0.00029 3.07337 D18 -1.09995 0.00001 -0.00037 0.00017 -0.00020 -1.10016 D19 2.95441 -0.00001 -0.00010 -0.00027 -0.00037 2.95404 D20 0.89207 0.00000 -0.00016 -0.00020 -0.00036 0.89172 D21 -1.18705 0.00000 -0.00014 -0.00023 -0.00037 -1.18742 D22 -0.16143 0.00000 0.00076 -0.00059 0.00017 -0.16127 D23 -3.13358 0.00000 0.00010 -0.00024 -0.00013 -3.13372 D24 1.96002 0.00000 0.00068 -0.00055 0.00013 1.96015 D25 -1.01213 0.00000 0.00003 -0.00020 -0.00017 -1.01230 D26 -2.29732 0.00000 0.00076 -0.00063 0.00013 -2.29719 D27 1.01372 0.00000 0.00010 -0.00028 -0.00017 1.01354 D28 1.51069 0.00000 -0.00013 -0.00007 -0.00020 1.51049 D29 -0.54750 0.00000 -0.00020 0.00004 -0.00017 -0.54766 D30 -2.61484 0.00000 -0.00018 0.00003 -0.00015 -2.61499 D31 1.39482 0.00000 -0.00052 -0.00083 -0.00135 1.39347 D32 -0.67828 0.00000 -0.00050 -0.00080 -0.00130 -0.67958 D33 -2.80275 0.00000 -0.00046 -0.00082 -0.00128 -2.80402 D34 -1.57578 0.00000 -0.00118 -0.00047 -0.00165 -1.57743 D35 2.63431 0.00000 -0.00116 -0.00044 -0.00160 2.63271 D36 0.50984 0.00000 -0.00112 -0.00046 -0.00158 0.50826 D37 -1.92497 0.00000 -0.00061 0.00025 -0.00035 -1.92532 D38 -1.28874 0.00000 0.00059 0.00005 0.00064 -1.28811 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004207 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-4.628149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158726 -2.395380 1.079927 2 6 0 0.727581 -1.763361 1.070804 3 1 0 0.715171 -1.151963 1.971100 4 1 0 1.610745 -2.399116 1.080665 5 6 0 0.721960 -0.884696 -0.164538 6 1 0 0.769001 -1.493109 -1.073503 7 6 0 -0.499411 0.036270 -0.254231 8 1 0 -0.346186 0.742539 -1.079320 9 6 0 -1.766841 -0.712588 -0.446948 10 1 0 -1.718941 -1.772937 -0.656857 11 6 0 -3.059226 0.002476 -0.567136 12 1 0 -3.196126 0.402699 -1.580940 13 1 0 -3.102689 0.850783 0.116323 14 1 0 -3.903104 -0.655902 -0.365525 15 8 0 1.928295 -0.122855 -0.070106 16 8 0 2.138220 0.551671 -1.309114 17 1 0 2.902810 0.076868 -1.650140 18 8 0 -0.627315 0.820745 0.937214 19 8 0 0.159104 2.000681 0.810613 20 1 0 1.057391 1.660052 0.913868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088610 0.000000 3 H 1.761810 1.088346 0.000000 4 H 1.769475 1.088238 1.774914 0.000000 5 C 2.146269 1.515966 2.152308 2.152658 0.000000 6 H 2.512375 2.161666 3.064129 2.483912 1.094804 7 C 2.794453 2.549489 2.799858 3.487952 1.532308 8 H 3.813663 3.472109 3.744420 4.285454 2.150734 9 C 2.783734 3.103197 3.492906 4.072600 2.510679 10 H 2.416222 2.995058 3.635474 3.807610 2.643737 11 C 4.107972 4.487865 4.692701 5.503773 3.904680 12 H 4.912765 5.207594 5.507469 6.167684 4.360617 13 H 4.486984 4.734527 4.693320 5.805882 4.209360 14 H 4.374413 4.973203 5.199458 5.960939 4.635079 15 O 3.292810 2.331233 2.587905 2.570306 1.429882 16 O 4.434928 3.607392 3.960712 3.833590 2.319266 17 H 4.789392 3.939746 4.405584 3.906049 2.808509 18 O 3.253214 2.920820 2.600532 3.923901 2.437812 19 O 4.415756 3.815609 3.405158 4.640948 3.097277 20 H 4.237104 3.442842 3.023620 4.100106 2.784101 6 7 8 9 10 6 H 0.000000 7 C 2.149203 0.000000 8 H 2.498360 1.096844 0.000000 9 C 2.726221 1.484691 2.129683 0.000000 10 H 2.538060 2.218691 2.896644 1.081987 0.000000 11 C 4.141075 2.579090 2.858428 1.481897 2.226321 12 H 4.424230 3.027656 2.913635 2.138378 2.787364 13 H 4.679690 2.752781 3.006591 2.132110 3.065366 14 H 4.799033 3.475143 3.888034 2.138566 2.470467 15 O 2.056298 2.439872 2.634518 3.760827 4.045908 16 O 2.472124 2.887129 2.502301 4.194184 4.550487 17 H 2.711177 3.677678 3.365253 4.886364 5.076314 18 O 3.368471 1.432236 2.037537 2.359138 3.234176 19 O 4.016022 2.329473 2.325958 3.557042 4.463262 20 H 3.738347 2.534710 2.604737 3.931606 4.686215 11 12 13 14 15 11 C 0.000000 12 H 1.098508 0.000000 13 H 1.090242 1.757900 0.000000 14 H 1.089146 1.760025 1.772834 0.000000 15 O 5.013791 5.368288 5.127721 5.863158 0.000000 16 O 5.278787 5.343344 5.439528 6.232671 1.426251 17 H 6.060058 6.108025 6.307563 6.964743 1.867104 18 O 2.974360 3.621416 2.608111 3.822095 2.904516 19 O 4.030963 4.419348 3.527549 4.994224 2.900880 20 H 4.678404 5.088950 4.312454 5.622010 2.214823 16 17 18 19 20 16 O 0.000000 17 H 0.962463 0.000000 18 O 3.573034 4.439542 0.000000 19 O 3.241877 4.157437 1.423633 0.000000 20 H 2.708939 3.533579 1.882343 0.966234 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 -0.165805 2.382601 -1.111453 2 6 0 0.719341 1.748948 -1.103000 3 1 0 0.697929 1.127619 -1.996302 4 1 0 1.603597 2.382784 -1.127597 5 6 0 0.722799 0.884064 0.142037 6 1 0 0.778911 1.502435 1.043738 7 6 0 -0.499498 -0.033401 0.252566 8 1 0 -0.340444 -0.730773 1.084095 9 6 0 -1.763773 0.720087 0.447944 10 1 0 -1.712025 1.782603 0.645628 11 6 0 -3.056423 0.008992 0.587293 12 1 0 -3.185256 -0.379677 1.606635 13 1 0 -3.107452 -0.846760 -0.086289 14 1 0 -3.900768 0.666781 0.385710 15 8 0 1.926811 0.118807 0.045609 16 8 0 2.146228 -0.542343 1.290170 17 1 0 2.914662 -0.065316 1.619244 18 8 0 -0.639265 -0.830796 -0.928927 19 8 0 0.145975 -2.010827 -0.796049 20 1 0 1.043977 -1.673166 -0.910882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742892 1.1374280 0.9863165 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 508.4210621495 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 = 508.4096145408 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000003 0.000013 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836287865 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001864 0.000000110 0.000001971 2 6 0.000001007 -0.000001793 -0.000001341 3 1 0.000000707 -0.000000725 0.000001321 4 1 -0.000001879 -0.000001629 -0.000001279 5 6 -0.000014822 -0.000010480 -0.000001380 6 1 0.000001778 0.000002259 0.000000229 7 6 -0.000001162 -0.000015937 -0.000013153 8 1 0.000000800 0.000002127 -0.000001287 9 6 0.000006445 0.000006889 0.000004549 10 1 -0.000001194 -0.000000437 -0.000001497 11 6 -0.000001643 0.000000262 0.000004578 12 1 -0.000001335 0.000002940 -0.000000614 13 1 0.000001519 0.000002549 -0.000000026 14 1 0.000000746 0.000001756 0.000000407 15 8 0.000005141 0.000004202 0.000002350 16 8 -0.000000978 0.000002646 -0.000006350 17 1 -0.000000906 -0.000002134 -0.000000154 18 8 0.000010346 0.000018735 0.000009723 19 8 -0.000005767 -0.000014139 0.000002058 20 1 0.000003065 0.000002798 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018735 RMS 0.000005583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014255 RMS 0.000003107 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= -5.36D-08 DEPred=-4.63D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.22D-03 DXMaxT set to 4.60D-01 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00025 0.00105 0.00182 0.00577 0.00634 Eigenvalues --- 0.00915 0.01029 0.01515 0.02592 0.04350 Eigenvalues --- 0.04770 0.05322 0.05578 0.05710 0.06010 Eigenvalues --- 0.07165 0.07232 0.07946 0.08778 0.15719 Eigenvalues --- 0.15933 0.16006 0.16011 0.16013 0.16048 Eigenvalues --- 0.16145 0.16713 0.17895 0.17906 0.19850 Eigenvalues --- 0.20250 0.21630 0.24340 0.26183 0.28996 Eigenvalues --- 0.30646 0.32380 0.33186 0.33503 0.33751 Eigenvalues --- 0.33877 0.34030 0.34223 0.34285 0.34378 Eigenvalues --- 0.34696 0.35252 0.35648 0.38006 0.39076 Eigenvalues --- 0.41093 0.42378 0.52281 0.56758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.61446524D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05358 -0.02880 -0.06030 0.02848 0.00704 Iteration 1 RMS(Cart)= 0.00025804 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 0.00000 0.00000 0.00001 0.00000 2.05718 R2 2.05668 0.00000 0.00000 0.00001 0.00000 2.05668 R3 2.05647 0.00000 -0.00001 0.00000 -0.00001 2.05647 R4 2.86476 0.00000 0.00000 0.00001 0.00000 2.86477 R5 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 R6 2.89564 -0.00001 0.00000 -0.00003 -0.00003 2.89561 R7 2.70208 0.00001 0.00001 0.00002 0.00003 2.70211 R8 2.07273 0.00000 0.00000 0.00001 0.00001 2.07274 R9 2.80566 -0.00001 0.00000 -0.00002 -0.00002 2.80563 R10 2.70653 0.00001 -0.00001 0.00003 0.00003 2.70656 R11 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 R12 2.80038 0.00000 0.00000 0.00000 0.00000 2.80038 R13 2.07588 0.00000 -0.00001 0.00001 0.00000 2.07588 R14 2.06026 0.00000 -0.00001 0.00000 -0.00001 2.06025 R15 2.05819 0.00000 0.00001 0.00000 0.00001 2.05819 R16 2.69522 0.00001 0.00002 0.00000 0.00002 2.69525 R17 1.81879 0.00000 -0.00001 0.00001 0.00000 1.81879 R18 2.69028 -0.00001 0.00000 -0.00003 -0.00003 2.69024 R19 1.82592 0.00000 -0.00001 0.00001 0.00000 1.82591 A1 1.88592 0.00000 -0.00002 -0.00001 -0.00003 1.88589 A2 1.89810 0.00000 0.00001 0.00000 0.00001 1.89811 A3 1.91805 0.00000 0.00001 0.00000 0.00001 1.91806 A4 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A5 1.92670 0.00000 -0.00001 0.00001 0.00000 1.92670 A6 1.92730 0.00000 0.00001 0.00000 0.00001 1.92731 A7 1.93296 0.00000 0.00001 0.00002 0.00003 1.93299 A8 1.98124 0.00000 0.00001 0.00000 0.00001 1.98125 A9 1.82541 0.00000 0.00000 0.00001 0.00001 1.82542 A10 1.89617 0.00000 0.00000 0.00001 0.00002 1.89618 A11 1.89091 0.00000 -0.00002 0.00000 -0.00002 1.89089 A12 1.93489 -0.00001 -0.00001 -0.00005 -0.00005 1.93484 A13 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A14 1.96588 0.00000 0.00000 0.00000 0.00000 1.96588 A15 1.93017 0.00000 0.00001 -0.00002 -0.00002 1.93015 A16 1.92452 0.00000 0.00000 0.00001 0.00001 1.92452 A17 1.86039 0.00000 0.00000 0.00001 0.00000 1.86039 A18 1.88390 0.00000 0.00000 0.00001 0.00001 1.88391 A19 2.07338 0.00000 -0.00002 0.00000 -0.00002 2.07336 A20 2.10789 0.00000 0.00004 -0.00001 0.00003 2.10792 A21 2.08950 0.00000 -0.00003 0.00000 -0.00003 2.08947 A22 1.93836 0.00000 0.00001 0.00000 0.00001 1.93837 A23 1.93840 0.00000 0.00001 0.00000 0.00001 1.93840 A24 1.94875 0.00000 -0.00001 0.00000 -0.00002 1.94874 A25 1.86512 0.00000 0.00005 -0.00002 0.00003 1.86516 A26 1.86974 0.00000 -0.00004 0.00000 -0.00004 1.86971 A27 1.90013 0.00000 -0.00002 0.00002 0.00000 1.90014 A28 1.89524 0.00000 -0.00001 0.00000 -0.00001 1.89523 A29 1.76341 0.00000 -0.00001 -0.00001 -0.00002 1.76339 A30 1.90780 0.00001 0.00000 0.00001 0.00001 1.90781 A31 1.78428 0.00001 0.00000 0.00004 0.00004 1.78432 D1 -1.09691 0.00000 -0.00024 -0.00015 -0.00038 -1.09729 D2 1.04156 0.00000 -0.00022 -0.00011 -0.00033 1.04123 D3 -3.13035 0.00000 -0.00022 -0.00017 -0.00038 -3.13073 D4 3.10777 0.00000 -0.00022 -0.00014 -0.00036 3.10741 D5 -1.03695 0.00000 -0.00019 -0.00011 -0.00030 -1.03726 D6 1.07432 0.00000 -0.00020 -0.00016 -0.00036 1.07396 D7 0.99705 0.00000 -0.00021 -0.00014 -0.00036 0.99669 D8 3.13552 0.00000 -0.00019 -0.00011 -0.00030 3.13521 D9 -1.03639 0.00000 -0.00020 -0.00016 -0.00036 -1.03675 D10 2.98450 0.00000 -0.00002 -0.00003 -0.00006 2.98444 D11 -1.16127 0.00000 -0.00003 -0.00002 -0.00005 -1.16131 D12 0.94839 0.00000 -0.00002 -0.00003 -0.00005 0.94834 D13 -1.14002 0.00000 0.00000 0.00000 0.00000 -1.14001 D14 0.99740 0.00000 0.00000 0.00002 0.00001 0.99742 D15 3.10706 0.00000 0.00000 0.00001 0.00001 3.10708 D16 0.93595 0.00000 -0.00002 -0.00001 -0.00004 0.93591 D17 3.07337 0.00000 -0.00003 0.00000 -0.00003 3.07334 D18 -1.10016 0.00000 -0.00002 -0.00001 -0.00003 -1.10018 D19 2.95404 0.00000 -0.00002 0.00009 0.00007 2.95411 D20 0.89172 0.00000 -0.00002 0.00006 0.00004 0.89175 D21 -1.18742 0.00000 -0.00001 0.00007 0.00006 -1.18736 D22 -0.16127 0.00000 -0.00011 -0.00005 -0.00017 -0.16143 D23 -3.13372 0.00000 -0.00007 0.00005 -0.00002 -3.13374 D24 1.96015 0.00000 -0.00012 -0.00004 -0.00016 1.95999 D25 -1.01230 0.00000 -0.00008 0.00006 -0.00001 -1.01231 D26 -2.29719 0.00000 -0.00012 -0.00003 -0.00015 -2.29734 D27 1.01354 0.00000 -0.00008 0.00008 0.00000 1.01354 D28 1.51049 0.00000 0.00000 0.00014 0.00014 1.51063 D29 -0.54766 0.00000 0.00000 0.00014 0.00015 -0.54752 D30 -2.61499 0.00000 0.00000 0.00013 0.00013 -2.61486 D31 1.39347 0.00000 0.00090 -0.00023 0.00068 1.39415 D32 -0.67958 0.00000 0.00083 -0.00020 0.00063 -0.67895 D33 -2.80402 0.00000 0.00086 -0.00023 0.00063 -2.80339 D34 -1.57743 0.00000 0.00095 -0.00012 0.00083 -1.57660 D35 2.63271 0.00000 0.00087 -0.00010 0.00077 2.63348 D36 0.50826 0.00000 0.00090 -0.00012 0.00078 0.50904 D37 -1.92532 0.00000 -0.00011 -0.00004 -0.00014 -1.92546 D38 -1.28811 0.00000 0.00002 -0.00013 -0.00010 -1.28821 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-3.760325D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.516 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5323 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4299 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4847 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4322 -DE/DX = 0.0 ! ! R11 R(9,10) 1.082 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4819 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0985 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9625 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4236 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9662 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0552 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7529 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8961 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2655 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.392 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4264 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7505 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.5167 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.5882 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6424 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.3411 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.8609 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6444 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6366 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.5907 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2667 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.5922 -DE/DX = 0.0 ! ! A18 A(9,7,18) 107.9394 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.7958 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.7731 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.7197 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0596 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.062 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6553 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.8638 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.1283 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.8697 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.5894 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0361 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.3088 -DE/DX = 0.0 ! ! A31 A(18,19,20) 102.2318 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.8482 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.6769 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.3559 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.0618 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.4131 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 61.5541 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.1267 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.6518 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.381 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 170.9991 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -66.5356 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 54.3389 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -65.3182 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 57.1471 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 178.0216 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 53.626 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 176.0912 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -63.0343 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 169.2542 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 51.0916 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -68.0341 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -9.2398 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -179.5488 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 112.3085 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -58.0004 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -131.6192 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 58.0719 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 86.5447 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -31.3787 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -149.8278 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 79.8401 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -38.937 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -160.6586 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -90.38 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 150.8429 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 29.1213 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -110.3126 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -73.8031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158726 -2.395380 1.079927 2 6 0 0.727581 -1.763361 1.070804 3 1 0 0.715171 -1.151963 1.971100 4 1 0 1.610745 -2.399116 1.080665 5 6 0 0.721960 -0.884696 -0.164538 6 1 0 0.769001 -1.493109 -1.073503 7 6 0 -0.499411 0.036270 -0.254231 8 1 0 -0.346186 0.742539 -1.079320 9 6 0 -1.766841 -0.712588 -0.446948 10 1 0 -1.718941 -1.772937 -0.656857 11 6 0 -3.059226 0.002476 -0.567136 12 1 0 -3.196126 0.402699 -1.580940 13 1 0 -3.102689 0.850783 0.116323 14 1 0 -3.903104 -0.655902 -0.365525 15 8 0 1.928295 -0.122855 -0.070106 16 8 0 2.138220 0.551671 -1.309114 17 1 0 2.902810 0.076868 -1.650140 18 8 0 -0.627315 0.820745 0.937214 19 8 0 0.159104 2.000681 0.810613 20 1 0 1.057391 1.660052 0.913868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088610 0.000000 3 H 1.761810 1.088346 0.000000 4 H 1.769475 1.088238 1.774914 0.000000 5 C 2.146269 1.515966 2.152308 2.152658 0.000000 6 H 2.512375 2.161666 3.064129 2.483912 1.094804 7 C 2.794453 2.549489 2.799858 3.487952 1.532308 8 H 3.813663 3.472109 3.744420 4.285454 2.150734 9 C 2.783734 3.103197 3.492906 4.072600 2.510679 10 H 2.416222 2.995058 3.635474 3.807610 2.643737 11 C 4.107972 4.487865 4.692701 5.503773 3.904680 12 H 4.912765 5.207594 5.507469 6.167684 4.360617 13 H 4.486984 4.734527 4.693320 5.805882 4.209360 14 H 4.374413 4.973203 5.199458 5.960939 4.635079 15 O 3.292810 2.331233 2.587905 2.570306 1.429882 16 O 4.434928 3.607392 3.960712 3.833590 2.319266 17 H 4.789392 3.939746 4.405584 3.906049 2.808509 18 O 3.253214 2.920820 2.600532 3.923901 2.437812 19 O 4.415756 3.815609 3.405158 4.640948 3.097277 20 H 4.237104 3.442842 3.023620 4.100106 2.784101 6 7 8 9 10 6 H 0.000000 7 C 2.149203 0.000000 8 H 2.498360 1.096844 0.000000 9 C 2.726221 1.484691 2.129683 0.000000 10 H 2.538060 2.218691 2.896644 1.081987 0.000000 11 C 4.141075 2.579090 2.858428 1.481897 2.226321 12 H 4.424230 3.027656 2.913635 2.138378 2.787364 13 H 4.679690 2.752781 3.006591 2.132110 3.065366 14 H 4.799033 3.475143 3.888034 2.138566 2.470467 15 O 2.056298 2.439872 2.634518 3.760827 4.045908 16 O 2.472124 2.887129 2.502301 4.194184 4.550487 17 H 2.711177 3.677678 3.365253 4.886364 5.076314 18 O 3.368471 1.432236 2.037537 2.359138 3.234176 19 O 4.016022 2.329473 2.325958 3.557042 4.463262 20 H 3.738347 2.534710 2.604737 3.931606 4.686215 11 12 13 14 15 11 C 0.000000 12 H 1.098508 0.000000 13 H 1.090242 1.757900 0.000000 14 H 1.089146 1.760025 1.772834 0.000000 15 O 5.013791 5.368288 5.127721 5.863158 0.000000 16 O 5.278787 5.343344 5.439528 6.232671 1.426251 17 H 6.060058 6.108025 6.307563 6.964743 1.867104 18 O 2.974360 3.621416 2.608111 3.822095 2.904516 19 O 4.030963 4.419348 3.527549 4.994224 2.900880 20 H 4.678404 5.088950 4.312454 5.622010 2.214823 16 17 18 19 20 16 O 0.000000 17 H 0.962463 0.000000 18 O 3.573034 4.439542 0.000000 19 O 3.241877 4.157437 1.423633 0.000000 20 H 2.708939 3.533579 1.882343 0.966234 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 -0.165805 2.382601 -1.111453 2 6 0 0.719341 1.748948 -1.103000 3 1 0 0.697929 1.127619 -1.996302 4 1 0 1.603597 2.382784 -1.127597 5 6 0 0.722799 0.884064 0.142037 6 1 0 0.778911 1.502435 1.043738 7 6 0 -0.499498 -0.033401 0.252566 8 1 0 -0.340444 -0.730773 1.084095 9 6 0 -1.763773 0.720087 0.447944 10 1 0 -1.712025 1.782603 0.645628 11 6 0 -3.056423 0.008992 0.587293 12 1 0 -3.185256 -0.379677 1.606635 13 1 0 -3.107452 -0.846760 -0.086289 14 1 0 -3.900768 0.666781 0.385710 15 8 0 1.926811 0.118807 0.045609 16 8 0 2.146228 -0.542343 1.290170 17 1 0 2.914662 -0.065316 1.619244 18 8 0 -0.639265 -0.830796 -0.928927 19 8 0 0.145975 -2.010827 -0.796049 20 1 0 1.043977 -1.673166 -0.910882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742892 1.1374280 0.9863165 ********************************************************************** 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 -- -19.32977 -19.32409 -19.30502 -19.29458 -10.35332 Alpha occ. eigenvalues -- -10.34243 -10.30624 -10.28580 -10.28075 -1.25240 Alpha occ. eigenvalues -- -1.22470 -1.03792 -1.00725 -0.89023 -0.85605 Alpha occ. eigenvalues -- -0.79253 -0.71490 -0.67864 -0.64483 -0.62219 Alpha occ. eigenvalues -- -0.59635 -0.57666 -0.55206 -0.53230 -0.52824 Alpha occ. eigenvalues -- -0.50055 -0.49729 -0.48756 -0.47331 -0.45926 Alpha occ. eigenvalues -- -0.45288 -0.43418 -0.41272 -0.39132 -0.36628 Alpha occ. eigenvalues -- -0.34658 -0.28618 Alpha virt. eigenvalues -- 0.02449 0.03231 0.03604 0.04179 0.05093 Alpha virt. eigenvalues -- 0.05578 0.06002 0.06098 0.06688 0.07557 Alpha virt. eigenvalues -- 0.07905 0.09134 0.09774 0.10751 0.11228 Alpha virt. eigenvalues -- 0.11654 0.11929 0.12236 0.12524 0.12744 Alpha virt. eigenvalues -- 0.13403 0.13841 0.14554 0.14906 0.15399 Alpha virt. eigenvalues -- 0.15522 0.16016 0.16328 0.16703 0.17518 Alpha virt. eigenvalues -- 0.17640 0.19218 0.20323 0.20617 0.21516 Alpha virt. eigenvalues -- 0.21569 0.21934 0.22177 0.22547 0.23185 Alpha virt. eigenvalues -- 0.23409 0.24313 0.24630 0.24959 0.25223 Alpha virt. eigenvalues -- 0.25559 0.26181 0.26671 0.27188 0.28079 Alpha virt. eigenvalues -- 0.28361 0.28521 0.29292 0.30038 0.31130 Alpha virt. eigenvalues -- 0.31873 0.31968 0.32346 0.32855 0.33049 Alpha virt. eigenvalues -- 0.33704 0.34788 0.34902 0.35495 0.36203 Alpha virt. eigenvalues -- 0.36356 0.37346 0.37836 0.38016 0.38602 Alpha virt. eigenvalues -- 0.38795 0.39183 0.39708 0.40045 0.40345 Alpha virt. eigenvalues -- 0.40844 0.40993 0.41721 0.42353 0.42610 Alpha virt. eigenvalues -- 0.43174 0.43742 0.43948 0.44278 0.44990 Alpha virt. eigenvalues -- 0.45671 0.45972 0.46586 0.47052 0.47428 Alpha virt. eigenvalues -- 0.48183 0.48410 0.48617 0.49105 0.49369 Alpha virt. eigenvalues -- 0.50319 0.50938 0.51446 0.51579 0.52694 Alpha virt. eigenvalues -- 0.53059 0.53510 0.53685 0.54547 0.55030 Alpha virt. eigenvalues -- 0.55212 0.56315 0.56711 0.57361 0.58339 Alpha virt. eigenvalues -- 0.58571 0.58714 0.59395 0.60066 0.60569 Alpha virt. eigenvalues -- 0.61568 0.62465 0.63051 0.64413 0.65081 Alpha virt. eigenvalues -- 0.65588 0.66951 0.67202 0.68497 0.68848 Alpha virt. eigenvalues -- 0.69484 0.71099 0.72438 0.72854 0.74415 Alpha virt. eigenvalues -- 0.74724 0.74941 0.75585 0.76721 0.77505 Alpha virt. eigenvalues -- 0.77718 0.78041 0.78523 0.78989 0.79531 Alpha virt. eigenvalues -- 0.80052 0.81046 0.81930 0.82225 0.82889 Alpha virt. eigenvalues -- 0.83680 0.84905 0.85315 0.85569 0.86790 Alpha virt. eigenvalues -- 0.87118 0.87440 0.87960 0.88813 0.89622 Alpha virt. eigenvalues -- 0.89958 0.91160 0.91464 0.92422 0.92941 Alpha virt. eigenvalues -- 0.93333 0.93951 0.94672 0.94907 0.95385 Alpha virt. eigenvalues -- 0.95719 0.96304 0.96883 0.97773 0.98066 Alpha virt. eigenvalues -- 0.98271 0.99468 0.99886 1.00572 1.01476 Alpha virt. eigenvalues -- 1.02352 1.02643 1.03526 1.03668 1.04007 Alpha virt. eigenvalues -- 1.04417 1.05551 1.05800 1.06920 1.07556 Alpha virt. eigenvalues -- 1.08306 1.08884 1.09154 1.10219 1.10924 Alpha virt. eigenvalues -- 1.11035 1.11933 1.12701 1.13295 1.13646 Alpha virt. eigenvalues -- 1.14344 1.15565 1.16202 1.16621 1.18161 Alpha virt. eigenvalues -- 1.18456 1.19257 1.19808 1.19984 1.20413 Alpha virt. eigenvalues -- 1.21625 1.22097 1.23754 1.24389 1.25097 Alpha virt. eigenvalues -- 1.26565 1.26962 1.27359 1.27725 1.28492 Alpha virt. eigenvalues -- 1.29444 1.30392 1.31727 1.32487 1.33804 Alpha virt. eigenvalues -- 1.34615 1.35111 1.35491 1.35580 1.37315 Alpha virt. eigenvalues -- 1.38705 1.39575 1.40390 1.41347 1.41540 Alpha virt. eigenvalues -- 1.42754 1.43491 1.44076 1.44702 1.45574 Alpha virt. eigenvalues -- 1.46358 1.47214 1.47580 1.48014 1.48984 Alpha virt. eigenvalues -- 1.49822 1.50120 1.51502 1.51654 1.53078 Alpha virt. eigenvalues -- 1.53338 1.54836 1.55220 1.55258 1.55975 Alpha virt. eigenvalues -- 1.57464 1.58729 1.59036 1.59520 1.60246 Alpha virt. eigenvalues -- 1.61324 1.61672 1.62192 1.63124 1.64074 Alpha virt. eigenvalues -- 1.64315 1.65284 1.66773 1.67057 1.67736 Alpha virt. eigenvalues -- 1.68347 1.68898 1.69720 1.70976 1.72105 Alpha virt. eigenvalues -- 1.72826 1.74373 1.74518 1.75282 1.76249 Alpha virt. eigenvalues -- 1.76936 1.77303 1.78313 1.78953 1.79317 Alpha virt. eigenvalues -- 1.80552 1.81441 1.82470 1.83294 1.83626 Alpha virt. eigenvalues -- 1.85647 1.86456 1.87038 1.87975 1.89049 Alpha virt. eigenvalues -- 1.89412 1.90160 1.91524 1.93487 1.94052 Alpha virt. eigenvalues -- 1.94675 1.95439 1.96878 1.99315 1.99781 Alpha virt. eigenvalues -- 2.00705 2.02077 2.03218 2.04831 2.05244 Alpha virt. eigenvalues -- 2.05757 2.06966 2.08087 2.08894 2.09771 Alpha virt. eigenvalues -- 2.10136 2.11975 2.12230 2.13153 2.14417 Alpha virt. eigenvalues -- 2.14717 2.16362 2.17536 2.18845 2.19561 Alpha virt. eigenvalues -- 2.20205 2.21018 2.22410 2.23195 2.24739 Alpha virt. eigenvalues -- 2.26054 2.27152 2.28478 2.29426 2.30437 Alpha virt. eigenvalues -- 2.31889 2.33607 2.34440 2.36973 2.38462 Alpha virt. eigenvalues -- 2.38960 2.41401 2.41979 2.42717 2.44507 Alpha virt. eigenvalues -- 2.44978 2.46223 2.46388 2.50090 2.51386 Alpha virt. eigenvalues -- 2.54200 2.56358 2.57373 2.60199 2.60616 Alpha virt. eigenvalues -- 2.61645 2.63091 2.63489 2.64435 2.67973 Alpha virt. eigenvalues -- 2.70763 2.70961 2.72477 2.73348 2.75725 Alpha virt. eigenvalues -- 2.77145 2.77866 2.80530 2.81251 2.83770 Alpha virt. eigenvalues -- 2.84758 2.86147 2.88114 2.89218 2.90905 Alpha virt. eigenvalues -- 2.93165 2.96098 2.98387 2.99889 3.00389 Alpha virt. eigenvalues -- 3.02295 3.04568 3.06207 3.08350 3.10116 Alpha virt. eigenvalues -- 3.11640 3.14481 3.17102 3.18111 3.19090 Alpha virt. eigenvalues -- 3.20632 3.21827 3.22872 3.24141 3.25113 Alpha virt. eigenvalues -- 3.25697 3.28456 3.29298 3.30006 3.31770 Alpha virt. eigenvalues -- 3.32853 3.36901 3.39014 3.40075 3.41584 Alpha virt. eigenvalues -- 3.42193 3.43477 3.44581 3.45142 3.46987 Alpha virt. eigenvalues -- 3.47848 3.49702 3.50290 3.50948 3.52509 Alpha virt. eigenvalues -- 3.53970 3.55199 3.56554 3.58467 3.58953 Alpha virt. eigenvalues -- 3.61108 3.63733 3.65025 3.65843 3.65962 Alpha virt. eigenvalues -- 3.67796 3.68156 3.69801 3.72117 3.72894 Alpha virt. eigenvalues -- 3.74178 3.74662 3.76057 3.77352 3.77587 Alpha virt. eigenvalues -- 3.78489 3.79121 3.82325 3.83463 3.84955 Alpha virt. eigenvalues -- 3.85660 3.88079 3.89939 3.91248 3.94560 Alpha virt. eigenvalues -- 3.95330 3.96195 3.97282 3.98734 3.99097 Alpha virt. eigenvalues -- 4.00247 4.00974 4.02842 4.04898 4.05660 Alpha virt. eigenvalues -- 4.06257 4.07053 4.08276 4.10220 4.11967 Alpha virt. eigenvalues -- 4.13924 4.15500 4.16580 4.17241 4.18190 Alpha virt. eigenvalues -- 4.19431 4.19765 4.22292 4.22705 4.23482 Alpha virt. eigenvalues -- 4.25844 4.28329 4.30258 4.30733 4.31362 Alpha virt. eigenvalues -- 4.32277 4.36580 4.36774 4.39077 4.40281 Alpha virt. eigenvalues -- 4.40581 4.44557 4.45138 4.46540 4.47084 Alpha virt. eigenvalues -- 4.49062 4.50312 4.50991 4.52028 4.52916 Alpha virt. eigenvalues -- 4.53636 4.56993 4.57643 4.59763 4.61026 Alpha virt. eigenvalues -- 4.63031 4.63288 4.64426 4.66168 4.67332 Alpha virt. eigenvalues -- 4.68034 4.70391 4.71697 4.73323 4.74804 Alpha virt. eigenvalues -- 4.75895 4.78654 4.78849 4.84503 4.85840 Alpha virt. eigenvalues -- 4.87986 4.88876 4.90733 4.92636 4.93292 Alpha virt. eigenvalues -- 4.95234 4.97492 4.98420 5.00350 5.01816 Alpha virt. eigenvalues -- 5.02705 5.04146 5.05968 5.07658 5.10788 Alpha virt. eigenvalues -- 5.10951 5.12351 5.14737 5.14837 5.15818 Alpha virt. eigenvalues -- 5.18783 5.19634 5.21450 5.22199 5.23504 Alpha virt. eigenvalues -- 5.25430 5.26206 5.27330 5.27759 5.28909 Alpha virt. eigenvalues -- 5.31326 5.33701 5.35922 5.40095 5.41972 Alpha virt. eigenvalues -- 5.43817 5.46369 5.47347 5.50306 5.52328 Alpha virt. eigenvalues -- 5.54331 5.62309 5.64777 5.65743 5.69122 Alpha virt. eigenvalues -- 5.72842 5.75000 5.79532 5.80616 5.85727 Alpha virt. eigenvalues -- 5.89020 5.95142 5.95448 5.95835 5.99058 Alpha virt. eigenvalues -- 6.00088 6.02123 6.07011 6.09608 6.14043 Alpha virt. eigenvalues -- 6.16269 6.27309 6.29346 6.32377 6.37918 Alpha virt. eigenvalues -- 6.40163 6.42536 6.45412 6.48605 6.49481 Alpha virt. eigenvalues -- 6.50953 6.53624 6.54516 6.55373 6.57219 Alpha virt. eigenvalues -- 6.60291 6.64254 6.65327 6.73613 6.75697 Alpha virt. eigenvalues -- 6.77453 6.78014 6.79448 6.83066 6.88150 Alpha virt. eigenvalues -- 6.90619 6.93674 6.96807 6.97537 7.00496 Alpha virt. eigenvalues -- 7.01644 7.01954 7.05003 7.07115 7.08793 Alpha virt. eigenvalues -- 7.09723 7.11974 7.15802 7.19382 7.21662 Alpha virt. eigenvalues -- 7.27144 7.30069 7.35601 7.40443 7.46242 Alpha virt. eigenvalues -- 7.50475 7.59990 7.69731 7.71825 7.76673 Alpha virt. eigenvalues -- 7.81823 7.85044 8.20565 8.22027 8.35076 Alpha virt. eigenvalues -- 8.36866 15.08513 15.25098 15.53284 15.70174 Alpha virt. eigenvalues -- 16.40335 17.15632 17.89499 18.31524 19.45671 Beta occ. eigenvalues -- -19.32978 -19.32406 -19.30413 -19.29445 -10.35323 Beta occ. eigenvalues -- -10.34321 -10.29523 -10.28574 -10.28140 -1.25233 Beta occ. eigenvalues -- -1.22333 -1.03753 -1.00455 -0.87727 -0.84930 Beta occ. eigenvalues -- -0.79030 -0.70813 -0.66519 -0.64380 -0.61750 Beta occ. eigenvalues -- -0.59343 -0.57455 -0.54809 -0.52918 -0.52494 Beta occ. eigenvalues -- -0.49366 -0.48813 -0.48580 -0.46782 -0.45776 Beta occ. eigenvalues -- -0.45099 -0.42945 -0.41169 -0.39100 -0.36549 Beta occ. eigenvalues -- -0.34405 Beta virt. eigenvalues -- 0.00183 0.02552 0.03440 0.03832 0.04399 Beta virt. eigenvalues -- 0.05438 0.05759 0.06218 0.06311 0.06780 Beta virt. eigenvalues -- 0.07800 0.08095 0.09224 0.09887 0.10853 Beta virt. eigenvalues -- 0.11487 0.11851 0.12269 0.12342 0.12634 Beta virt. eigenvalues -- 0.13175 0.13637 0.14006 0.14663 0.15147 Beta virt. eigenvalues -- 0.15479 0.15718 0.16261 0.16493 0.16971 Beta virt. eigenvalues -- 0.17668 0.17846 0.19313 0.20458 0.20756 Beta virt. eigenvalues -- 0.21648 0.21702 0.22071 0.22283 0.22715 Beta virt. eigenvalues -- 0.23374 0.23560 0.24622 0.24757 0.25138 Beta virt. eigenvalues -- 0.25394 0.25681 0.26362 0.26920 0.27323 Beta virt. eigenvalues -- 0.28179 0.28529 0.28883 0.29432 0.30186 Beta virt. eigenvalues -- 0.31395 0.31940 0.32035 0.32483 0.33028 Beta virt. eigenvalues -- 0.33210 0.33825 0.35073 0.35158 0.35765 Beta virt. eigenvalues -- 0.36352 0.36409 0.37425 0.37967 0.38279 Beta virt. eigenvalues -- 0.38801 0.38950 0.39291 0.39857 0.40100 Beta virt. eigenvalues -- 0.40615 0.40975 0.41437 0.41767 0.42421 Beta virt. eigenvalues -- 0.42707 0.43299 0.43944 0.44146 0.44418 Beta virt. eigenvalues -- 0.45114 0.45790 0.46204 0.46657 0.47200 Beta virt. eigenvalues -- 0.47702 0.48256 0.48549 0.48664 0.49203 Beta virt. eigenvalues -- 0.49458 0.50406 0.51063 0.51673 0.51740 Beta virt. eigenvalues -- 0.52751 0.53279 0.53554 0.53764 0.54596 Beta virt. eigenvalues -- 0.55029 0.55296 0.56359 0.56726 0.57440 Beta virt. eigenvalues -- 0.58379 0.58803 0.58889 0.59433 0.60136 Beta virt. eigenvalues -- 0.60664 0.61608 0.62449 0.63158 0.64462 Beta virt. eigenvalues -- 0.65209 0.65692 0.66941 0.67099 0.68605 Beta virt. eigenvalues -- 0.68959 0.69642 0.71181 0.72472 0.72990 Beta virt. eigenvalues -- 0.74409 0.74759 0.74958 0.75620 0.76956 Beta virt. eigenvalues -- 0.77534 0.77851 0.78067 0.78471 0.78963 Beta virt. eigenvalues -- 0.79881 0.80220 0.81079 0.82060 0.82471 Beta virt. eigenvalues -- 0.82877 0.83807 0.85044 0.85395 0.85572 Beta virt. eigenvalues -- 0.86770 0.87158 0.87502 0.87995 0.88854 Beta virt. eigenvalues -- 0.89686 0.90194 0.91184 0.91589 0.92493 Beta virt. eigenvalues -- 0.92953 0.93473 0.93925 0.94734 0.95085 Beta virt. eigenvalues -- 0.95625 0.95767 0.96337 0.96895 0.97821 Beta virt. eigenvalues -- 0.98180 0.98317 0.99488 1.00007 1.00574 Beta virt. eigenvalues -- 1.01487 1.02346 1.02777 1.03619 1.03682 Beta virt. eigenvalues -- 1.04041 1.04432 1.05603 1.05898 1.06944 Beta virt. eigenvalues -- 1.07636 1.08270 1.09025 1.09249 1.10234 Beta virt. eigenvalues -- 1.10990 1.11095 1.11964 1.12730 1.13317 Beta virt. eigenvalues -- 1.13702 1.14317 1.15686 1.16303 1.16614 Beta virt. eigenvalues -- 1.18146 1.18462 1.19254 1.19802 1.19983 Beta virt. eigenvalues -- 1.20382 1.21703 1.22137 1.23787 1.24356 Beta virt. eigenvalues -- 1.25093 1.26580 1.26993 1.27307 1.27783 Beta virt. eigenvalues -- 1.28483 1.29672 1.30364 1.31773 1.32484 Beta virt. eigenvalues -- 1.33817 1.34666 1.35041 1.35504 1.35613 Beta virt. eigenvalues -- 1.37421 1.38730 1.39557 1.40380 1.41413 Beta virt. eigenvalues -- 1.41726 1.42918 1.43534 1.44168 1.44735 Beta virt. eigenvalues -- 1.45592 1.46525 1.47154 1.47740 1.48064 Beta virt. eigenvalues -- 1.49033 1.49828 1.50303 1.51620 1.51828 Beta virt. eigenvalues -- 1.53192 1.53430 1.54914 1.55303 1.55456 Beta virt. eigenvalues -- 1.56072 1.57606 1.58863 1.59180 1.59594 Beta virt. eigenvalues -- 1.60276 1.61490 1.61818 1.62292 1.63251 Beta virt. eigenvalues -- 1.64302 1.64421 1.65345 1.67079 1.67123 Beta virt. eigenvalues -- 1.67804 1.68578 1.68925 1.69856 1.71132 Beta virt. eigenvalues -- 1.72240 1.72999 1.74440 1.74701 1.75338 Beta virt. eigenvalues -- 1.76373 1.77032 1.77495 1.78342 1.79025 Beta virt. eigenvalues -- 1.79360 1.80642 1.81538 1.82813 1.83471 Beta virt. eigenvalues -- 1.83978 1.85735 1.86576 1.87131 1.88205 Beta virt. eigenvalues -- 1.89124 1.89541 1.90529 1.91821 1.93572 Beta virt. eigenvalues -- 1.94177 1.95012 1.95526 1.97160 1.99584 Beta virt. eigenvalues -- 2.00044 2.00933 2.02357 2.03360 2.04880 Beta virt. eigenvalues -- 2.05354 2.05937 2.07452 2.08212 2.09173 Beta virt. eigenvalues -- 2.09860 2.10310 2.12099 2.12325 2.13328 Beta virt. eigenvalues -- 2.14542 2.14939 2.16402 2.17699 2.18928 Beta virt. eigenvalues -- 2.19646 2.20545 2.21136 2.22582 2.23309 Beta virt. eigenvalues -- 2.24791 2.26179 2.27251 2.28612 2.29598 Beta virt. eigenvalues -- 2.30524 2.31998 2.33776 2.34653 2.37016 Beta virt. eigenvalues -- 2.38566 2.39053 2.41509 2.42171 2.42844 Beta virt. eigenvalues -- 2.44694 2.45111 2.46405 2.46613 2.50178 Beta virt. eigenvalues -- 2.51432 2.54326 2.56517 2.57448 2.60503 Beta virt. eigenvalues -- 2.60702 2.61775 2.63167 2.63716 2.64590 Beta virt. eigenvalues -- 2.68079 2.70926 2.71110 2.72596 2.73498 Beta virt. eigenvalues -- 2.75861 2.77224 2.77962 2.80962 2.81392 Beta virt. eigenvalues -- 2.83946 2.85136 2.86613 2.88245 2.89393 Beta virt. eigenvalues -- 2.90986 2.93373 2.96244 2.98606 3.00108 Beta virt. eigenvalues -- 3.00473 3.02487 3.04771 3.06489 3.08762 Beta virt. eigenvalues -- 3.10549 3.12030 3.15192 3.17696 3.18357 Beta virt. eigenvalues -- 3.19600 3.21469 3.22150 3.23130 3.24627 Beta virt. eigenvalues -- 3.25574 3.26519 3.28961 3.29515 3.30349 Beta virt. eigenvalues -- 3.32146 3.33319 3.37145 3.39332 3.40711 Beta virt. eigenvalues -- 3.41991 3.42593 3.44202 3.45242 3.45804 Beta virt. eigenvalues -- 3.47276 3.48245 3.49993 3.50775 3.51609 Beta virt. eigenvalues -- 3.52732 3.54306 3.56199 3.56899 3.58787 Beta virt. eigenvalues -- 3.59634 3.61291 3.64102 3.65344 3.66211 Beta virt. eigenvalues -- 3.66714 3.68306 3.68855 3.70114 3.72459 Beta virt. eigenvalues -- 3.73442 3.74637 3.75410 3.76345 3.77655 Beta virt. eigenvalues -- 3.78882 3.79276 3.79752 3.82983 3.84120 Beta virt. eigenvalues -- 3.85257 3.86084 3.88297 3.90192 3.91729 Beta virt. eigenvalues -- 3.95214 3.95596 3.96694 3.97539 3.99061 Beta virt. eigenvalues -- 3.99358 4.00538 4.01355 4.03245 4.05023 Beta virt. eigenvalues -- 4.05862 4.06465 4.07329 4.08803 4.10671 Beta virt. eigenvalues -- 4.12229 4.14415 4.15830 4.16970 4.17498 Beta virt. eigenvalues -- 4.18668 4.19598 4.20051 4.22726 4.23060 Beta virt. eigenvalues -- 4.23634 4.26430 4.28519 4.30358 4.30928 Beta virt. eigenvalues -- 4.31787 4.32599 4.37095 4.37198 4.39510 Beta virt. eigenvalues -- 4.40696 4.40881 4.44754 4.45360 4.46820 Beta virt. eigenvalues -- 4.47388 4.49299 4.50634 4.51493 4.52209 Beta virt. eigenvalues -- 4.53187 4.54120 4.57452 4.58137 4.59910 Beta virt. eigenvalues -- 4.61239 4.63162 4.63478 4.64638 4.66437 Beta virt. eigenvalues -- 4.67479 4.68259 4.70524 4.71868 4.73515 Beta virt. eigenvalues -- 4.75120 4.76050 4.78868 4.79229 4.84646 Beta virt. eigenvalues -- 4.86043 4.88179 4.89282 4.91037 4.92813 Beta virt. eigenvalues -- 4.93776 4.95442 4.97873 4.98658 5.00567 Beta virt. eigenvalues -- 5.02326 5.03038 5.04430 5.06210 5.07952 Beta virt. eigenvalues -- 5.11028 5.11451 5.12543 5.14963 5.15104 Beta virt. eigenvalues -- 5.15945 5.18945 5.19824 5.21859 5.22366 Beta virt. eigenvalues -- 5.23671 5.25619 5.26423 5.27645 5.28033 Beta virt. eigenvalues -- 5.29183 5.31502 5.33868 5.36185 5.40315 Beta virt. eigenvalues -- 5.42298 5.44068 5.46626 5.47763 5.50444 Beta virt. eigenvalues -- 5.52717 5.54398 5.62432 5.64991 5.65898 Beta virt. eigenvalues -- 5.69229 5.72982 5.75241 5.79991 5.81023 Beta virt. eigenvalues -- 5.86001 5.89166 5.95284 5.95616 5.95917 Beta virt. eigenvalues -- 5.99236 6.00419 6.02417 6.07411 6.09685 Beta virt. eigenvalues -- 6.14057 6.16350 6.27329 6.29571 6.32391 Beta virt. eigenvalues -- 6.38190 6.40202 6.42579 6.45496 6.48651 Beta virt. eigenvalues -- 6.49608 6.51037 6.53879 6.54617 6.55397 Beta virt. eigenvalues -- 6.57263 6.60313 6.64282 6.65408 6.73643 Beta virt. eigenvalues -- 6.75794 6.77545 6.78029 6.79475 6.83139 Beta virt. eigenvalues -- 6.88166 6.90625 6.93722 6.96845 6.97588 Beta virt. eigenvalues -- 7.00541 7.01658 7.01969 7.05070 7.07163 Beta virt. eigenvalues -- 7.08843 7.09776 7.12097 7.15851 7.19459 Beta virt. eigenvalues -- 7.21695 7.27160 7.30121 7.35615 7.40553 Beta virt. eigenvalues -- 7.46440 7.50495 7.60000 7.69810 7.71834 Beta virt. eigenvalues -- 7.76774 7.81884 7.85137 8.20628 8.22057 Beta virt. eigenvalues -- 8.35094 8.36927 15.08665 15.25182 15.53292 Beta virt. eigenvalues -- 15.70328 16.41723 17.15696 17.89517 18.31574 Beta virt. eigenvalues -- 19.45980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371402 0.359499 0.004259 -0.028835 -0.006312 0.003829 2 C 0.359499 6.167700 0.392968 0.421779 -0.167676 -0.102808 3 H 0.004259 0.392968 0.381116 -0.001105 0.007267 -0.005752 4 H -0.028835 0.421779 -0.001105 0.415371 -0.011471 -0.032095 5 C -0.006312 -0.167676 0.007267 -0.011471 5.701791 0.292321 6 H 0.003829 -0.102808 -0.005752 -0.032095 0.292321 0.627875 7 C -0.000074 0.027262 -0.031109 -0.023301 -0.065912 -0.022415 8 H 0.008053 0.033691 0.006174 -0.002898 -0.058973 -0.020203 9 C -0.011894 -0.070694 -0.022572 0.012414 -0.003904 -0.031727 10 H 0.003073 -0.023914 -0.000272 0.001457 0.012199 -0.034014 11 C -0.001436 -0.011950 -0.000129 -0.000708 -0.008311 0.005908 12 H -0.000159 0.000619 0.000119 0.000074 0.004506 0.001213 13 H -0.000067 -0.000220 0.000169 -0.000041 0.004345 0.000949 14 H -0.000365 0.000075 0.000009 0.000045 0.000243 0.000309 15 O -0.006658 0.021605 -0.000152 0.021194 -0.018431 -0.154968 16 O -0.000841 -0.005544 -0.002511 0.000049 -0.118380 0.005321 17 H 0.000561 -0.004263 -0.000259 -0.000911 -0.003855 0.023583 18 O 0.002115 0.012478 0.011594 0.004148 0.049064 -0.001202 19 O 0.000534 -0.009925 0.000456 -0.001003 -0.021137 -0.004146 20 H -0.000703 0.009754 -0.000115 0.001742 -0.043813 -0.000595 7 8 9 10 11 12 1 H -0.000074 0.008053 -0.011894 0.003073 -0.001436 -0.000159 2 C 0.027262 0.033691 -0.070694 -0.023914 -0.011950 0.000619 3 H -0.031109 0.006174 -0.022572 -0.000272 -0.000129 0.000119 4 H -0.023301 -0.002898 0.012414 0.001457 -0.000708 0.000074 5 C -0.065912 -0.058973 -0.003904 0.012199 -0.008311 0.004506 6 H -0.022415 -0.020203 -0.031727 -0.034014 0.005908 0.001213 7 C 5.831342 0.352574 -0.752300 -0.102530 0.074490 0.005532 8 H 0.352574 0.825381 -0.344855 0.000194 -0.017927 -0.004452 9 C -0.752300 -0.344855 7.915942 0.231712 -0.192681 -0.013360 10 H -0.102530 0.000194 0.231712 0.675745 -0.076350 -0.004363 11 C 0.074490 -0.017927 -0.192681 -0.076350 5.992602 0.376957 12 H 0.005532 -0.004452 -0.013360 -0.004363 0.376957 0.347649 13 H 0.004709 -0.005337 -0.000789 -0.003192 0.372664 0.010278 14 H -0.019363 -0.007532 -0.011540 -0.035126 0.421229 0.004771 15 O -0.037014 0.017233 0.025536 0.006737 0.000159 -0.000461 16 O 0.077777 -0.050149 -0.010409 -0.000963 -0.000597 -0.000147 17 H 0.008702 0.005829 -0.002770 -0.000509 -0.000022 -0.000043 18 O -0.059162 -0.120455 -0.019153 0.000977 0.030442 0.000103 19 O -0.066771 -0.006402 0.027103 0.000743 -0.002172 0.000382 20 H 0.002814 -0.014540 0.016624 -0.000026 -0.000910 -0.000155 13 14 15 16 17 18 1 H -0.000067 -0.000365 -0.006658 -0.000841 0.000561 0.002115 2 C -0.000220 0.000075 0.021605 -0.005544 -0.004263 0.012478 3 H 0.000169 0.000009 -0.000152 -0.002511 -0.000259 0.011594 4 H -0.000041 0.000045 0.021194 0.000049 -0.000911 0.004148 5 C 0.004345 0.000243 -0.018431 -0.118380 -0.003855 0.049064 6 H 0.000949 0.000309 -0.154968 0.005321 0.023583 -0.001202 7 C 0.004709 -0.019363 -0.037014 0.077777 0.008702 -0.059162 8 H -0.005337 -0.007532 0.017233 -0.050149 0.005829 -0.120455 9 C -0.000789 -0.011540 0.025536 -0.010409 -0.002770 -0.019153 10 H -0.003192 -0.035126 0.006737 -0.000963 -0.000509 0.000977 11 C 0.372664 0.421229 0.000159 -0.000597 -0.000022 0.030442 12 H 0.010278 0.004771 -0.000461 -0.000147 -0.000043 0.000103 13 H 0.341387 -0.006916 0.000000 -0.000389 -0.000012 -0.000996 14 H -0.006916 0.390854 -0.000578 0.000295 0.000020 0.011181 15 O 0.000000 -0.000578 8.800495 -0.166168 -0.001770 -0.007281 16 O -0.000389 0.000295 -0.166168 8.373679 0.171578 -0.007510 17 H -0.000012 0.000020 -0.001770 0.171578 0.662567 0.000852 18 O -0.000996 0.011181 -0.007281 -0.007510 0.000852 8.776026 19 O -0.000311 -0.001256 0.002068 0.006764 -0.001748 -0.245789 20 H -0.000309 0.000005 0.008074 0.007144 -0.001487 0.030771 19 20 1 H 0.000534 -0.000703 2 C -0.009925 0.009754 3 H 0.000456 -0.000115 4 H -0.001003 0.001742 5 C -0.021137 -0.043813 6 H -0.004146 -0.000595 7 C -0.066771 0.002814 8 H -0.006402 -0.014540 9 C 0.027103 0.016624 10 H 0.000743 -0.000026 11 C -0.002172 -0.000910 12 H 0.000382 -0.000155 13 H -0.000311 -0.000309 14 H -0.001256 0.000005 15 O 0.002068 0.008074 16 O 0.006764 0.007144 17 H -0.001748 -0.001487 18 O -0.245789 0.030771 19 O 8.545267 0.184728 20 H 0.184728 0.577801 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000324 0.004373 -0.000840 0.000236 -0.001753 -0.001187 2 C 0.004373 0.033651 -0.000181 -0.005789 -0.013036 -0.004392 3 H -0.000840 -0.000181 -0.005072 0.001728 -0.001045 -0.000644 4 H 0.000236 -0.005789 0.001728 -0.000714 0.002695 0.001132 5 C -0.001753 -0.013036 -0.001045 0.002695 0.029379 0.000783 6 H -0.001187 -0.004392 -0.000644 0.001132 0.000783 -0.004941 7 C -0.001105 0.012405 0.000159 -0.000711 -0.007594 0.000557 8 H -0.000568 -0.001119 0.000190 0.000074 -0.005852 0.000250 9 C -0.002444 -0.021740 0.002867 0.001977 0.008318 0.006221 10 H -0.001278 -0.004386 -0.000180 -0.000140 0.004643 0.001442 11 C 0.000800 -0.000419 -0.000503 -0.000111 -0.003556 -0.001257 12 H -0.000277 -0.000228 -0.000015 0.000015 0.000160 0.000164 13 H 0.000004 -0.000450 -0.000042 0.000001 -0.000146 -0.000017 14 H 0.000343 0.000376 0.000001 -0.000013 -0.000343 -0.000206 15 O -0.000459 -0.001388 0.000231 0.000164 0.000397 0.001344 16 O 0.000035 -0.000394 0.000062 -0.000116 0.000825 0.000387 17 H 0.000068 0.000433 0.000011 -0.000036 -0.000493 -0.000273 18 O 0.000791 0.005640 -0.001298 0.000251 0.007642 -0.000698 19 O -0.000300 -0.002770 0.000384 -0.000007 0.000084 0.000240 20 H 0.000067 0.000190 0.000152 -0.000065 0.001221 0.000024 7 8 9 10 11 12 1 H -0.001105 -0.000568 -0.002444 -0.001278 0.000800 -0.000277 2 C 0.012405 -0.001119 -0.021740 -0.004386 -0.000419 -0.000228 3 H 0.000159 0.000190 0.002867 -0.000180 -0.000503 -0.000015 4 H -0.000711 0.000074 0.001977 -0.000140 -0.000111 0.000015 5 C -0.007594 -0.005852 0.008318 0.004643 -0.003556 0.000160 6 H 0.000557 0.000250 0.006221 0.001442 -0.001257 0.000164 7 C -0.103083 0.032740 -0.021866 0.014044 0.025843 0.002270 8 H 0.032740 0.068027 -0.029750 -0.000419 0.005091 0.001043 9 C -0.021866 -0.029750 1.282430 -0.026448 -0.107487 -0.011920 10 H 0.014044 -0.000419 -0.026448 -0.088873 0.005457 0.001895 11 C 0.025843 0.005091 -0.107487 0.005457 -0.020815 0.018324 12 H 0.002270 0.001043 -0.011920 0.001895 0.018324 0.036078 13 H 0.003358 0.001576 -0.013487 0.000618 0.008028 -0.001191 14 H 0.000464 -0.000429 0.002360 -0.000299 0.002598 -0.003410 15 O 0.001997 0.000177 0.000046 -0.000400 0.000380 0.000063 16 O -0.000011 -0.002365 -0.000268 -0.000049 -0.000053 -0.000025 17 H -0.000060 -0.000206 0.000174 -0.000044 -0.000036 -0.000012 18 O -0.013544 -0.023901 -0.012707 -0.001841 0.000739 -0.000362 19 O 0.005596 0.005445 0.002055 0.000694 -0.000511 0.000185 20 H -0.001005 -0.000962 -0.000917 -0.000030 0.000131 0.000005 13 14 15 16 17 18 1 H 0.000004 0.000343 -0.000459 0.000035 0.000068 0.000791 2 C -0.000450 0.000376 -0.001388 -0.000394 0.000433 0.005640 3 H -0.000042 0.000001 0.000231 0.000062 0.000011 -0.001298 4 H 0.000001 -0.000013 0.000164 -0.000116 -0.000036 0.000251 5 C -0.000146 -0.000343 0.000397 0.000825 -0.000493 0.007642 6 H -0.000017 -0.000206 0.001344 0.000387 -0.000273 -0.000698 7 C 0.003358 0.000464 0.001997 -0.000011 -0.000060 -0.013544 8 H 0.001576 -0.000429 0.000177 -0.002365 -0.000206 -0.023901 9 C -0.013487 0.002360 0.000046 -0.000268 0.000174 -0.012707 10 H 0.000618 -0.000299 -0.000400 -0.000049 -0.000044 -0.001841 11 C 0.008028 0.002598 0.000380 -0.000053 -0.000036 0.000739 12 H -0.001191 -0.003410 0.000063 -0.000025 -0.000012 -0.000362 13 H 0.002137 0.004437 0.000034 0.000003 -0.000004 0.000480 14 H 0.004437 0.005269 -0.000003 0.000003 0.000005 0.000191 15 O 0.000034 -0.000003 -0.000777 0.000051 -0.000252 -0.001221 16 O 0.000003 0.000003 0.000051 0.000486 0.000859 0.000342 17 H -0.000004 0.000005 -0.000252 0.000859 -0.000306 0.000151 18 O 0.000480 0.000191 -0.001221 0.000342 0.000151 0.064353 19 O 0.000138 -0.000158 0.000519 -0.000271 -0.000057 -0.006157 20 H -0.000025 0.000005 -0.000142 0.000085 0.000024 0.001600 19 20 1 H -0.000300 0.000067 2 C -0.002770 0.000190 3 H 0.000384 0.000152 4 H -0.000007 -0.000065 5 C 0.000084 0.001221 6 H 0.000240 0.000024 7 C 0.005596 -0.001005 8 H 0.005445 -0.000962 9 C 0.002055 -0.000917 10 H 0.000694 -0.000030 11 C -0.000511 0.000131 12 H 0.000185 0.000005 13 H 0.000138 -0.000025 14 H -0.000158 0.000005 15 O 0.000519 -0.000142 16 O -0.000271 0.000085 17 H -0.000057 0.000024 18 O -0.006157 0.001600 19 O 0.006351 -0.000581 20 H -0.000581 0.000485 Mulliken charges and spin densities: 1 2 1 H 0.304016 -0.003819 2 C -1.050438 0.000776 3 H 0.259845 -0.004035 4 H 0.224094 0.000572 5 C 0.456439 0.022329 6 H 0.448618 -0.001069 7 C 0.794750 -0.049545 8 H 0.404592 0.049042 9 C -0.740681 1.057415 10 H 0.348421 -0.095595 11 C -0.961259 -0.067358 12 H 0.270937 0.042760 13 H 0.284078 0.005453 14 H 0.253640 0.011191 15 O -0.509620 0.000762 16 O -0.278998 -0.000414 17 H 0.143958 -0.000052 18 O -0.468205 0.020449 19 O -0.407386 0.010877 20 H 0.223197 0.000262 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262482 -0.006507 5 C 0.905057 0.021260 7 C 1.199343 -0.000503 9 C -0.392260 0.961820 11 C -0.152604 -0.007954 15 O -0.509620 0.000762 16 O -0.135040 -0.000465 18 O -0.468205 0.020449 19 O -0.184189 0.011139 Electronic spatial extent (au): = 1349.4285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0495 Y= 3.1474 Z= 1.8833 Tot= 3.8150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8521 YY= -57.0124 ZZ= -54.3471 XY= -0.0448 XZ= 0.8102 YZ= -0.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2184 YY= -3.9419 ZZ= -1.2765 XY= -0.0448 XZ= 0.8102 YZ= -0.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7572 YYY= 1.3040 ZZZ= 3.6503 XYY= 7.6127 XXY= -1.3652 XXZ= 14.8902 XZZ= 15.7262 YZZ= -1.5197 YYZ= 1.4524 XYZ= 5.1066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.9016 YYYY= -469.5542 ZZZZ= -273.5502 XXXY= -0.6847 XXXZ= 64.1256 YYYX= -8.5327 YYYZ= 1.5918 ZZZX= 25.5992 ZZZY= 3.4349 XXYY= -229.8387 XXZZ= -182.1696 YYZZ= -126.5715 XXYZ= 10.3011 YYXZ= -1.9223 ZZXY= 2.2576 N-N= 5.084096145408D+02 E-N=-2.184265593999D+03 KE= 4.949948372081D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00046 2.04768 0.73066 0.68303 2 C(13) 0.00202 2.27647 0.81230 0.75935 3 H(1) 0.00000 0.00285 0.00102 0.00095 4 H(1) 0.00015 0.67747 0.24174 0.22598 5 C(13) 0.00051 0.56865 0.20291 0.18968 6 H(1) 0.00042 1.87519 0.66911 0.62550 7 C(13) -0.02596 -29.18010 -10.41218 -9.73343 8 H(1) 0.02058 92.00258 32.82881 30.68876 9 C(13) 0.03274 36.80102 13.13152 12.27550 10 H(1) -0.01374 -61.41543 -21.91455 -20.48598 11 C(13) -0.02433 -27.34954 -9.75900 -9.12282 12 H(1) 0.02946 131.67910 46.98637 43.92342 13 H(1) 0.00950 42.47823 15.15729 14.16921 14 H(1) 0.00487 21.77210 7.76883 7.26239 15 O(17) 0.00019 -0.11573 -0.04130 -0.03860 16 O(17) 0.00336 -2.03821 -0.72728 -0.67987 17 H(1) 0.00015 0.67900 0.24228 0.22649 18 O(17) 0.06323 -38.32799 -13.67638 -12.78484 19 O(17) -0.00262 1.58599 0.56592 0.52903 20 H(1) -0.00006 -0.27029 -0.09644 -0.09016 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002530 0.000456 -0.002985 2 Atom 0.008170 -0.003770 -0.004399 3 Atom 0.002168 -0.003052 0.000883 4 Atom 0.002305 -0.000879 -0.001426 5 Atom 0.015266 -0.008317 -0.006950 6 Atom 0.009071 -0.004611 -0.004461 7 Atom 0.002798 0.014611 -0.017409 8 Atom 0.002686 0.000405 -0.003091 9 Atom -0.526898 -0.511341 1.038239 10 Atom -0.072896 0.067746 0.005150 11 Atom 0.001542 -0.010089 0.008546 12 Atom 0.003265 -0.003089 -0.000177 13 Atom 0.001560 0.007152 -0.008711 14 Atom 0.017047 -0.008931 -0.008116 15 Atom -0.002663 0.003405 -0.000742 16 Atom 0.004842 -0.002483 -0.002359 17 Atom 0.002274 -0.001181 -0.001093 18 Atom -0.064405 -0.033235 0.097640 19 Atom -0.003053 0.019448 -0.016395 20 Atom 0.002054 0.000156 -0.002209 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006864 -0.005773 -0.005687 2 Atom 0.000879 -0.003929 -0.001951 3 Atom 0.000826 -0.004897 -0.000580 4 Atom 0.002266 -0.001715 -0.001038 5 Atom 0.005548 0.001860 0.002702 6 Atom 0.004980 0.002178 0.001253 7 Atom -0.016782 -0.001740 0.003153 8 Atom -0.012608 0.002419 -0.004270 9 Atom -0.033423 0.211030 -0.250098 10 Atom 0.003445 0.011682 0.016198 11 Atom 0.011020 -0.002825 -0.006518 12 Atom 0.008955 -0.007538 -0.007343 13 Atom 0.011550 0.003535 0.003852 14 Atom 0.000591 -0.000901 0.000886 15 Atom -0.001341 -0.000416 0.002224 16 Atom -0.001049 -0.000024 -0.000554 17 Atom -0.000364 0.000874 -0.000066 18 Atom -0.004165 0.007162 0.042426 19 Atom -0.022614 -0.002449 0.002848 20 Atom -0.002459 -0.002083 0.001362 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.896 -1.390 -1.299 0.1695 0.4808 0.8603 1 H(1) Bbb -0.0053 -2.841 -1.014 -0.948 0.7284 -0.6491 0.2193 Bcc 0.0126 6.737 2.404 2.247 0.6639 0.5895 -0.4602 Baa -0.0065 -0.877 -0.313 -0.293 0.1903 0.5249 0.8296 2 C(13) Bbb -0.0029 -0.390 -0.139 -0.130 -0.2372 0.8446 -0.4800 Bcc 0.0094 1.267 0.452 0.423 0.9526 0.1055 -0.2852 Baa -0.0035 -1.842 -0.657 -0.614 0.6455 -0.3408 0.6835 3 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.1523 0.9344 0.3220 Bcc 0.0066 3.505 1.251 1.169 0.7484 0.1037 -0.6551 Baa -0.0022 -1.188 -0.424 -0.396 -0.0330 0.6442 0.7642 4 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 -0.5528 0.6253 -0.5509 Bcc 0.0042 2.238 0.799 0.747 0.8327 0.4406 -0.3355 Baa -0.0109 -1.461 -0.521 -0.488 -0.1431 0.8465 -0.5128 5 C(13) Bbb -0.0059 -0.786 -0.281 -0.262 -0.2017 0.4823 0.8525 Bcc 0.0168 2.248 0.802 0.750 0.9689 0.2254 0.1017 Baa -0.0064 -3.415 -1.218 -1.139 -0.2515 0.9169 -0.3100 6 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 -0.2395 0.2514 0.9378 Bcc 0.0111 5.912 2.110 1.972 0.9378 0.3101 0.1564 Baa -0.0177 -2.378 -0.848 -0.793 0.0087 -0.0926 0.9957 7 C(13) Bbb -0.0091 -1.217 -0.434 -0.406 0.8179 0.5735 0.0462 Bcc 0.0268 3.594 1.283 1.199 -0.5753 0.8139 0.0807 Baa -0.0114 -6.095 -2.175 -2.033 0.6338 0.7474 0.1990 8 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 -0.3159 0.0154 0.9487 Bcc 0.0154 8.211 2.930 2.739 0.7060 -0.6641 0.2459 Baa -0.5549 -74.459 -26.569 -24.837 0.9904 0.0682 -0.1205 9 C(13) Bbb -0.5507 -73.898 -26.369 -24.650 -0.0482 0.9857 0.1616 Bcc 1.1056 148.357 52.937 49.486 0.1298 -0.1542 0.9795 Baa -0.0746 -39.811 -14.206 -13.280 0.9896 -0.0076 -0.1434 10 H(1) Bbb 0.0027 1.422 0.507 0.474 0.1371 -0.2461 0.9595 Bcc 0.0719 38.389 13.698 12.805 0.0426 0.9692 0.2425 Baa -0.0174 -2.338 -0.834 -0.780 -0.4771 0.8633 0.1648 11 C(13) Bbb 0.0030 0.400 0.143 0.133 0.7020 0.2615 0.6625 Bcc 0.0144 1.938 0.692 0.646 -0.5288 -0.4317 0.7307 Baa -0.0100 -5.355 -1.911 -1.786 -0.3798 0.8571 0.3479 12 H(1) Bbb -0.0062 -3.299 -1.177 -1.100 0.6397 -0.0283 0.7681 Bcc 0.0162 8.655 3.088 2.887 0.6682 0.5143 -0.5375 Baa -0.0098 -5.241 -1.870 -1.748 -0.2507 -0.0488 0.9668 13 H(1) Bbb -0.0075 -3.982 -1.421 -1.328 0.7527 -0.6379 0.1630 Bcc 0.0173 9.222 3.291 3.076 0.6087 0.7686 0.1967 Baa -0.0095 -5.088 -1.815 -1.697 -0.0371 0.8369 -0.5461 14 H(1) Bbb -0.0076 -4.032 -1.439 -1.345 0.0175 0.5470 0.8370 Bcc 0.0171 9.119 3.254 3.042 0.9992 0.0215 -0.0350 Baa -0.0029 0.213 0.076 0.071 0.9751 0.2186 -0.0363 15 O(17) Bbb -0.0017 0.122 0.044 0.041 0.1175 -0.3711 0.9211 Bcc 0.0046 -0.336 -0.120 -0.112 -0.1879 0.9025 0.3876 Baa -0.0031 0.222 0.079 0.074 0.1053 0.7799 0.6170 16 O(17) Bbb -0.0019 0.139 0.050 0.047 -0.0918 -0.6102 0.7869 Bcc 0.0050 -0.361 -0.129 -0.120 0.9902 -0.1395 0.0073 Baa -0.0013 -0.700 -0.250 -0.233 -0.2525 -0.2309 0.9396 17 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 0.0388 0.9679 0.2482 Bcc 0.0025 1.347 0.481 0.449 0.9668 -0.0991 0.2355 Baa -0.0664 4.801 1.713 1.602 0.9592 0.2607 -0.1093 18 O(17) Bbb -0.0440 3.185 1.137 1.063 -0.2808 0.9232 -0.2623 Bcc 0.1104 -7.987 -2.850 -2.664 0.0326 0.2823 0.9588 Baa -0.0175 1.265 0.451 0.422 0.7125 0.3915 0.5823 19 O(17) Bbb -0.0163 1.176 0.420 0.392 -0.4645 -0.3588 0.8096 Bcc 0.0337 -2.441 -0.871 -0.814 -0.5259 0.8474 0.0738 Baa -0.0031 -1.662 -0.593 -0.554 0.2997 -0.1660 0.9395 20 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.5538 0.8321 -0.0296 Bcc 0.0046 2.478 0.884 0.827 0.7768 -0.5292 -0.3413 --------------------------------------------------------------------------------- 1\1\GINC-NODE118\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.158725 6529,-2.3953803125,1.0799270118\C,0.7275806898,-1.7633606812,1.0708036 165\H,0.7151714441,-1.1519625198,1.9711004619\H,1.6107453999,-2.399116 24,1.080664605\C,0.7219601524,-0.8846959408,-0.1645382779\H,0.76900092 72,-1.4931093744,-1.0735027991\C,-0.4994106946,0.0362696374,-0.2542309 795\H,-0.3461862723,0.7425393239,-1.0793196306\C,-1.7668409654,-0.7125 876952,-0.4469480147\H,-1.7189408079,-1.7729366643,-0.6568573807\C,-3. 0592256614,0.0024763772,-0.5671357102\H,-3.1961259439,0.4026992793,-1. 5809401753\H,-3.1026893878,0.8507826096,0.1163229738\H,-3.9031040358,- 0.6559022095,-0.3655249398\O,1.9282946525,-0.122855443,-0.0701063046\O ,2.1382200683,0.5516707026,-1.3091136146\H,2.9028097459,0.0768677651,- 1.6501402116\O,-0.6273148021,0.8207445734,0.9372135457\O,0.1591043093, 2.0006806754,0.8106126303\H,1.0573908347,1.6600521371,0.9138681937\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8362879\S2=0.754803\S2-1=0.\S 2A=0.750018\RMSD=7.538e-09\RMSF=5.583e-06\Dipole=0.4039798,-1.2307599, -0.7582206\Quadrupole=3.8690388,-2.923828,-0.9452108,0.0241731,-0.6446 17,-0.3245673\PG=C01 [X(C5H11O4)]\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 3 days 21 hours 18 minutes 58.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 09:12:00 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-rs-avtz-16ooh-15-p149.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1587256529,-2.3953803125,1.0799270118 C,0,0.7275806898,-1.7633606812,1.0708036165 H,0,0.7151714441,-1.1519625198,1.9711004619 H,0,1.6107453999,-2.39911624,1.080664605 C,0,0.7219601524,-0.8846959408,-0.1645382779 H,0,0.7690009272,-1.4931093744,-1.0735027991 C,0,-0.4994106946,0.0362696374,-0.2542309795 H,0,-0.3461862723,0.7425393239,-1.0793196306 C,0,-1.7668409654,-0.7125876952,-0.4469480147 H,0,-1.7189408079,-1.7729366643,-0.6568573807 C,0,-3.0592256614,0.0024763772,-0.5671357102 H,0,-3.1961259439,0.4026992793,-1.5809401753 H,0,-3.1026893878,0.8507826096,0.1163229738 H,0,-3.9031040358,-0.6559022095,-0.3655249398 O,0,1.9282946525,-0.122855443,-0.0701063046 O,0,2.1382200683,0.5516707026,-1.3091136146 H,0,2.9028097459,0.0768677651,-1.6501402116 O,0,-0.6273148021,0.8207445734,0.9372135457 O,0,0.1591043093,2.0006806754,0.8106126303 H,0,1.0573908347,1.6600521371,0.9138681937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.516 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5323 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4299 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4847 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4322 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4819 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0985 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9625 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4236 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9662 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0552 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7529 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8961 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2655 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.392 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4264 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7505 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.5167 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.5882 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.6424 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.3411 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 110.8609 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.6444 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.6366 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.5907 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2667 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.5922 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 107.9394 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.7958 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.7731 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.7197 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.0596 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.062 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.6553 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.8638 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.1283 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.8697 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 108.5894 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0361 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.3088 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 102.2318 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.8482 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.6769 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.3559 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.0618 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.4131 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 61.5541 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.1267 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.6518 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -59.381 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 170.9991 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -66.5356 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 54.3389 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -65.3182 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 57.1471 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 178.0216 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) 53.626 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 176.0912 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) -63.0343 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 169.2542 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 51.0916 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -68.0341 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -9.2398 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -179.5488 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 112.3085 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -58.0004 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -131.6192 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 58.0719 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 86.5447 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -31.3787 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -149.8278 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 79.8401 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -38.937 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -160.6586 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -90.38 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 150.8429 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 29.1213 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -110.3126 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -73.8031 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 -0.158726 -2.395380 1.079927 2 6 0 0.727581 -1.763361 1.070804 3 1 0 0.715171 -1.151963 1.971100 4 1 0 1.610745 -2.399116 1.080665 5 6 0 0.721960 -0.884696 -0.164538 6 1 0 0.769001 -1.493109 -1.073503 7 6 0 -0.499411 0.036270 -0.254231 8 1 0 -0.346186 0.742539 -1.079320 9 6 0 -1.766841 -0.712588 -0.446948 10 1 0 -1.718941 -1.772937 -0.656857 11 6 0 -3.059226 0.002476 -0.567136 12 1 0 -3.196126 0.402699 -1.580940 13 1 0 -3.102689 0.850783 0.116323 14 1 0 -3.903104 -0.655902 -0.365525 15 8 0 1.928295 -0.122855 -0.070106 16 8 0 2.138220 0.551671 -1.309114 17 1 0 2.902810 0.076868 -1.650140 18 8 0 -0.627315 0.820745 0.937214 19 8 0 0.159104 2.000681 0.810613 20 1 0 1.057391 1.660052 0.913868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088610 0.000000 3 H 1.761810 1.088346 0.000000 4 H 1.769475 1.088238 1.774914 0.000000 5 C 2.146269 1.515966 2.152308 2.152658 0.000000 6 H 2.512375 2.161666 3.064129 2.483912 1.094804 7 C 2.794453 2.549489 2.799858 3.487952 1.532308 8 H 3.813663 3.472109 3.744420 4.285454 2.150734 9 C 2.783734 3.103197 3.492906 4.072600 2.510679 10 H 2.416222 2.995058 3.635474 3.807610 2.643737 11 C 4.107972 4.487865 4.692701 5.503773 3.904680 12 H 4.912765 5.207594 5.507469 6.167684 4.360617 13 H 4.486984 4.734527 4.693320 5.805882 4.209360 14 H 4.374413 4.973203 5.199458 5.960939 4.635079 15 O 3.292810 2.331233 2.587905 2.570306 1.429882 16 O 4.434928 3.607392 3.960712 3.833590 2.319266 17 H 4.789392 3.939746 4.405584 3.906049 2.808509 18 O 3.253214 2.920820 2.600532 3.923901 2.437812 19 O 4.415756 3.815609 3.405158 4.640948 3.097277 20 H 4.237104 3.442842 3.023620 4.100106 2.784101 6 7 8 9 10 6 H 0.000000 7 C 2.149203 0.000000 8 H 2.498360 1.096844 0.000000 9 C 2.726221 1.484691 2.129683 0.000000 10 H 2.538060 2.218691 2.896644 1.081987 0.000000 11 C 4.141075 2.579090 2.858428 1.481897 2.226321 12 H 4.424230 3.027656 2.913635 2.138378 2.787364 13 H 4.679690 2.752781 3.006591 2.132110 3.065366 14 H 4.799033 3.475143 3.888034 2.138566 2.470467 15 O 2.056298 2.439872 2.634518 3.760827 4.045908 16 O 2.472124 2.887129 2.502301 4.194184 4.550487 17 H 2.711177 3.677678 3.365253 4.886364 5.076314 18 O 3.368471 1.432236 2.037537 2.359138 3.234176 19 O 4.016022 2.329473 2.325958 3.557042 4.463262 20 H 3.738347 2.534710 2.604737 3.931606 4.686215 11 12 13 14 15 11 C 0.000000 12 H 1.098508 0.000000 13 H 1.090242 1.757900 0.000000 14 H 1.089146 1.760025 1.772834 0.000000 15 O 5.013791 5.368288 5.127721 5.863158 0.000000 16 O 5.278787 5.343344 5.439528 6.232671 1.426251 17 H 6.060058 6.108025 6.307563 6.964743 1.867104 18 O 2.974360 3.621416 2.608111 3.822095 2.904516 19 O 4.030963 4.419348 3.527549 4.994224 2.900880 20 H 4.678404 5.088950 4.312454 5.622010 2.214823 16 17 18 19 20 16 O 0.000000 17 H 0.962463 0.000000 18 O 3.573034 4.439542 0.000000 19 O 3.241877 4.157437 1.423633 0.000000 20 H 2.708939 3.533579 1.882343 0.966234 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 -0.165805 2.382601 -1.111453 2 6 0 0.719341 1.748948 -1.103000 3 1 0 0.697929 1.127619 -1.996302 4 1 0 1.603597 2.382784 -1.127597 5 6 0 0.722799 0.884064 0.142037 6 1 0 0.778911 1.502435 1.043738 7 6 0 -0.499498 -0.033401 0.252566 8 1 0 -0.340444 -0.730773 1.084095 9 6 0 -1.763773 0.720087 0.447944 10 1 0 -1.712025 1.782603 0.645628 11 6 0 -3.056423 0.008992 0.587293 12 1 0 -3.185256 -0.379677 1.606635 13 1 0 -3.107452 -0.846760 -0.086289 14 1 0 -3.900768 0.666781 0.385710 15 8 0 1.926811 0.118807 0.045609 16 8 0 2.146228 -0.542343 1.290170 17 1 0 2.914662 -0.065316 1.619244 18 8 0 -0.639265 -0.830796 -0.928927 19 8 0 0.145975 -2.010827 -0.796049 20 1 0 1.043977 -1.673166 -0.910882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742892 1.1374280 0.9863165 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 508.4210621495 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 = 508.4096145408 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836287865 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10180550D+03 **** Warning!!: The largest beta MO coefficient is 0.10665923D+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= 6.16D+01 1.29D+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= 8.37D+00 2.68D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.70D-01 1.46D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.17D-03 1.65D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-04 9.39D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-06 8.74D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-08 7.38D-06. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-10 9.17D-07. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-12 7.97D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-14 9.36D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.70D-15 5.01D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.14D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 84.39 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 -- -19.32976 -19.32409 -19.30502 -19.29458 -10.35332 Alpha occ. eigenvalues -- -10.34243 -10.30624 -10.28580 -10.28075 -1.25240 Alpha occ. eigenvalues -- -1.22470 -1.03792 -1.00725 -0.89023 -0.85605 Alpha occ. eigenvalues -- -0.79253 -0.71490 -0.67864 -0.64483 -0.62219 Alpha occ. eigenvalues -- -0.59635 -0.57666 -0.55206 -0.53230 -0.52824 Alpha occ. eigenvalues -- -0.50055 -0.49729 -0.48756 -0.47331 -0.45926 Alpha occ. eigenvalues -- -0.45288 -0.43418 -0.41272 -0.39132 -0.36628 Alpha occ. eigenvalues -- -0.34658 -0.28618 Alpha virt. eigenvalues -- 0.02449 0.03231 0.03604 0.04179 0.05093 Alpha virt. eigenvalues -- 0.05578 0.06002 0.06098 0.06688 0.07557 Alpha virt. eigenvalues -- 0.07905 0.09134 0.09774 0.10751 0.11228 Alpha virt. eigenvalues -- 0.11654 0.11929 0.12236 0.12524 0.12744 Alpha virt. eigenvalues -- 0.13403 0.13841 0.14554 0.14906 0.15399 Alpha virt. eigenvalues -- 0.15522 0.16016 0.16328 0.16703 0.17518 Alpha virt. eigenvalues -- 0.17640 0.19218 0.20323 0.20617 0.21516 Alpha virt. eigenvalues -- 0.21569 0.21934 0.22177 0.22547 0.23185 Alpha virt. eigenvalues -- 0.23409 0.24313 0.24630 0.24959 0.25223 Alpha virt. eigenvalues -- 0.25559 0.26181 0.26671 0.27188 0.28079 Alpha virt. eigenvalues -- 0.28361 0.28521 0.29292 0.30038 0.31130 Alpha virt. eigenvalues -- 0.31873 0.31968 0.32346 0.32855 0.33049 Alpha virt. eigenvalues -- 0.33705 0.34788 0.34902 0.35495 0.36203 Alpha virt. eigenvalues -- 0.36356 0.37346 0.37836 0.38016 0.38602 Alpha virt. eigenvalues -- 0.38795 0.39183 0.39708 0.40045 0.40345 Alpha virt. eigenvalues -- 0.40844 0.40993 0.41721 0.42353 0.42610 Alpha virt. eigenvalues -- 0.43174 0.43742 0.43948 0.44278 0.44990 Alpha virt. eigenvalues -- 0.45671 0.45972 0.46586 0.47052 0.47428 Alpha virt. eigenvalues -- 0.48183 0.48410 0.48617 0.49105 0.49369 Alpha virt. eigenvalues -- 0.50319 0.50938 0.51446 0.51579 0.52694 Alpha virt. eigenvalues -- 0.53059 0.53510 0.53685 0.54547 0.55030 Alpha virt. eigenvalues -- 0.55212 0.56315 0.56711 0.57361 0.58339 Alpha virt. eigenvalues -- 0.58571 0.58714 0.59395 0.60066 0.60569 Alpha virt. eigenvalues -- 0.61568 0.62465 0.63051 0.64413 0.65081 Alpha virt. eigenvalues -- 0.65588 0.66951 0.67202 0.68497 0.68848 Alpha virt. eigenvalues -- 0.69484 0.71099 0.72438 0.72854 0.74415 Alpha virt. eigenvalues -- 0.74724 0.74941 0.75585 0.76721 0.77505 Alpha virt. eigenvalues -- 0.77718 0.78041 0.78523 0.78989 0.79531 Alpha virt. eigenvalues -- 0.80052 0.81046 0.81930 0.82225 0.82889 Alpha virt. eigenvalues -- 0.83680 0.84905 0.85315 0.85569 0.86790 Alpha virt. eigenvalues -- 0.87118 0.87440 0.87960 0.88813 0.89622 Alpha virt. eigenvalues -- 0.89958 0.91160 0.91464 0.92422 0.92941 Alpha virt. eigenvalues -- 0.93333 0.93951 0.94672 0.94907 0.95385 Alpha virt. eigenvalues -- 0.95719 0.96304 0.96883 0.97773 0.98066 Alpha virt. eigenvalues -- 0.98271 0.99468 0.99886 1.00572 1.01476 Alpha virt. eigenvalues -- 1.02352 1.02643 1.03526 1.03668 1.04007 Alpha virt. eigenvalues -- 1.04417 1.05551 1.05800 1.06920 1.07556 Alpha virt. eigenvalues -- 1.08306 1.08884 1.09154 1.10219 1.10924 Alpha virt. eigenvalues -- 1.11035 1.11933 1.12701 1.13295 1.13646 Alpha virt. eigenvalues -- 1.14344 1.15565 1.16202 1.16621 1.18161 Alpha virt. eigenvalues -- 1.18456 1.19257 1.19808 1.19984 1.20413 Alpha virt. eigenvalues -- 1.21625 1.22097 1.23754 1.24389 1.25097 Alpha virt. eigenvalues -- 1.26565 1.26962 1.27359 1.27725 1.28492 Alpha virt. eigenvalues -- 1.29444 1.30392 1.31727 1.32487 1.33804 Alpha virt. eigenvalues -- 1.34615 1.35111 1.35491 1.35580 1.37315 Alpha virt. eigenvalues -- 1.38705 1.39575 1.40390 1.41347 1.41540 Alpha virt. eigenvalues -- 1.42754 1.43491 1.44076 1.44702 1.45574 Alpha virt. eigenvalues -- 1.46358 1.47214 1.47580 1.48014 1.48984 Alpha virt. eigenvalues -- 1.49822 1.50120 1.51502 1.51654 1.53078 Alpha virt. eigenvalues -- 1.53338 1.54836 1.55220 1.55258 1.55975 Alpha virt. eigenvalues -- 1.57464 1.58729 1.59036 1.59520 1.60246 Alpha virt. eigenvalues -- 1.61324 1.61672 1.62192 1.63124 1.64074 Alpha virt. eigenvalues -- 1.64315 1.65284 1.66773 1.67057 1.67736 Alpha virt. eigenvalues -- 1.68347 1.68898 1.69720 1.70976 1.72105 Alpha virt. eigenvalues -- 1.72826 1.74373 1.74518 1.75282 1.76249 Alpha virt. eigenvalues -- 1.76936 1.77303 1.78313 1.78953 1.79317 Alpha virt. eigenvalues -- 1.80552 1.81441 1.82470 1.83294 1.83626 Alpha virt. eigenvalues -- 1.85647 1.86456 1.87038 1.87975 1.89049 Alpha virt. eigenvalues -- 1.89412 1.90160 1.91524 1.93487 1.94052 Alpha virt. eigenvalues -- 1.94675 1.95439 1.96878 1.99315 1.99781 Alpha virt. eigenvalues -- 2.00705 2.02077 2.03218 2.04831 2.05244 Alpha virt. eigenvalues -- 2.05757 2.06966 2.08087 2.08894 2.09771 Alpha virt. eigenvalues -- 2.10136 2.11975 2.12230 2.13153 2.14417 Alpha virt. eigenvalues -- 2.14717 2.16362 2.17536 2.18845 2.19561 Alpha virt. eigenvalues -- 2.20205 2.21018 2.22410 2.23195 2.24739 Alpha virt. eigenvalues -- 2.26054 2.27152 2.28478 2.29426 2.30437 Alpha virt. eigenvalues -- 2.31889 2.33607 2.34440 2.36973 2.38462 Alpha virt. eigenvalues -- 2.38960 2.41401 2.41979 2.42717 2.44507 Alpha virt. eigenvalues -- 2.44978 2.46223 2.46388 2.50090 2.51386 Alpha virt. eigenvalues -- 2.54200 2.56358 2.57373 2.60199 2.60616 Alpha virt. eigenvalues -- 2.61645 2.63091 2.63489 2.64435 2.67973 Alpha virt. eigenvalues -- 2.70763 2.70961 2.72477 2.73348 2.75725 Alpha virt. eigenvalues -- 2.77145 2.77866 2.80530 2.81251 2.83770 Alpha virt. eigenvalues -- 2.84758 2.86147 2.88114 2.89218 2.90905 Alpha virt. eigenvalues -- 2.93165 2.96098 2.98387 2.99889 3.00389 Alpha virt. eigenvalues -- 3.02295 3.04568 3.06207 3.08350 3.10116 Alpha virt. eigenvalues -- 3.11640 3.14481 3.17102 3.18111 3.19090 Alpha virt. eigenvalues -- 3.20632 3.21827 3.22872 3.24141 3.25113 Alpha virt. eigenvalues -- 3.25697 3.28456 3.29298 3.30006 3.31770 Alpha virt. eigenvalues -- 3.32853 3.36901 3.39014 3.40075 3.41584 Alpha virt. eigenvalues -- 3.42193 3.43477 3.44581 3.45142 3.46987 Alpha virt. eigenvalues -- 3.47848 3.49703 3.50290 3.50948 3.52509 Alpha virt. eigenvalues -- 3.53970 3.55199 3.56554 3.58467 3.58953 Alpha virt. eigenvalues -- 3.61108 3.63733 3.65025 3.65843 3.65962 Alpha virt. eigenvalues -- 3.67796 3.68156 3.69801 3.72117 3.72894 Alpha virt. eigenvalues -- 3.74178 3.74662 3.76057 3.77352 3.77587 Alpha virt. eigenvalues -- 3.78489 3.79121 3.82325 3.83463 3.84955 Alpha virt. eigenvalues -- 3.85660 3.88079 3.89939 3.91248 3.94560 Alpha virt. eigenvalues -- 3.95330 3.96195 3.97282 3.98734 3.99097 Alpha virt. eigenvalues -- 4.00247 4.00974 4.02842 4.04898 4.05660 Alpha virt. eigenvalues -- 4.06257 4.07053 4.08276 4.10220 4.11967 Alpha virt. eigenvalues -- 4.13924 4.15500 4.16580 4.17241 4.18190 Alpha virt. eigenvalues -- 4.19431 4.19765 4.22292 4.22705 4.23482 Alpha virt. eigenvalues -- 4.25844 4.28329 4.30258 4.30733 4.31362 Alpha virt. eigenvalues -- 4.32277 4.36580 4.36774 4.39077 4.40281 Alpha virt. eigenvalues -- 4.40581 4.44557 4.45138 4.46540 4.47084 Alpha virt. eigenvalues -- 4.49062 4.50312 4.50991 4.52028 4.52916 Alpha virt. eigenvalues -- 4.53636 4.56993 4.57643 4.59763 4.61026 Alpha virt. eigenvalues -- 4.63031 4.63288 4.64426 4.66168 4.67332 Alpha virt. eigenvalues -- 4.68034 4.70391 4.71697 4.73323 4.74804 Alpha virt. eigenvalues -- 4.75895 4.78654 4.78849 4.84503 4.85840 Alpha virt. eigenvalues -- 4.87986 4.88876 4.90733 4.92636 4.93292 Alpha virt. eigenvalues -- 4.95234 4.97492 4.98420 5.00350 5.01816 Alpha virt. eigenvalues -- 5.02705 5.04146 5.05968 5.07658 5.10788 Alpha virt. eigenvalues -- 5.10951 5.12351 5.14737 5.14837 5.15818 Alpha virt. eigenvalues -- 5.18783 5.19634 5.21450 5.22199 5.23504 Alpha virt. eigenvalues -- 5.25430 5.26206 5.27330 5.27759 5.28909 Alpha virt. eigenvalues -- 5.31326 5.33701 5.35922 5.40095 5.41972 Alpha virt. eigenvalues -- 5.43817 5.46369 5.47347 5.50306 5.52328 Alpha virt. eigenvalues -- 5.54331 5.62309 5.64777 5.65743 5.69122 Alpha virt. eigenvalues -- 5.72842 5.75000 5.79532 5.80616 5.85727 Alpha virt. eigenvalues -- 5.89020 5.95142 5.95448 5.95835 5.99058 Alpha virt. eigenvalues -- 6.00088 6.02123 6.07011 6.09608 6.14043 Alpha virt. eigenvalues -- 6.16269 6.27309 6.29346 6.32377 6.37918 Alpha virt. eigenvalues -- 6.40163 6.42536 6.45412 6.48605 6.49481 Alpha virt. eigenvalues -- 6.50953 6.53624 6.54516 6.55373 6.57219 Alpha virt. eigenvalues -- 6.60291 6.64254 6.65327 6.73613 6.75697 Alpha virt. eigenvalues -- 6.77453 6.78014 6.79448 6.83066 6.88150 Alpha virt. eigenvalues -- 6.90619 6.93674 6.96807 6.97537 7.00496 Alpha virt. eigenvalues -- 7.01644 7.01954 7.05003 7.07115 7.08793 Alpha virt. eigenvalues -- 7.09723 7.11974 7.15802 7.19382 7.21662 Alpha virt. eigenvalues -- 7.27144 7.30069 7.35601 7.40443 7.46242 Alpha virt. eigenvalues -- 7.50475 7.59990 7.69731 7.71825 7.76673 Alpha virt. eigenvalues -- 7.81823 7.85044 8.20565 8.22027 8.35076 Alpha virt. eigenvalues -- 8.36866 15.08513 15.25098 15.53284 15.70174 Alpha virt. eigenvalues -- 16.40335 17.15632 17.89499 18.31524 19.45672 Beta occ. eigenvalues -- -19.32977 -19.32406 -19.30413 -19.29445 -10.35323 Beta occ. eigenvalues -- -10.34321 -10.29523 -10.28574 -10.28140 -1.25233 Beta occ. eigenvalues -- -1.22333 -1.03753 -1.00455 -0.87727 -0.84930 Beta occ. eigenvalues -- -0.79030 -0.70813 -0.66519 -0.64380 -0.61750 Beta occ. eigenvalues -- -0.59343 -0.57455 -0.54809 -0.52918 -0.52494 Beta occ. eigenvalues -- -0.49366 -0.48813 -0.48580 -0.46782 -0.45776 Beta occ. eigenvalues -- -0.45099 -0.42945 -0.41169 -0.39100 -0.36549 Beta occ. eigenvalues -- -0.34405 Beta virt. eigenvalues -- 0.00183 0.02552 0.03440 0.03832 0.04399 Beta virt. eigenvalues -- 0.05438 0.05759 0.06218 0.06311 0.06780 Beta virt. eigenvalues -- 0.07800 0.08095 0.09224 0.09887 0.10853 Beta virt. eigenvalues -- 0.11487 0.11851 0.12269 0.12342 0.12634 Beta virt. eigenvalues -- 0.13175 0.13637 0.14006 0.14663 0.15147 Beta virt. eigenvalues -- 0.15479 0.15718 0.16261 0.16493 0.16971 Beta virt. eigenvalues -- 0.17668 0.17846 0.19313 0.20458 0.20756 Beta virt. eigenvalues -- 0.21648 0.21702 0.22071 0.22283 0.22715 Beta virt. eigenvalues -- 0.23374 0.23560 0.24622 0.24757 0.25138 Beta virt. eigenvalues -- 0.25394 0.25681 0.26362 0.26920 0.27323 Beta virt. eigenvalues -- 0.28179 0.28529 0.28883 0.29432 0.30186 Beta virt. eigenvalues -- 0.31395 0.31940 0.32035 0.32483 0.33028 Beta virt. eigenvalues -- 0.33210 0.33825 0.35073 0.35158 0.35765 Beta virt. eigenvalues -- 0.36352 0.36409 0.37425 0.37967 0.38279 Beta virt. eigenvalues -- 0.38801 0.38950 0.39291 0.39857 0.40100 Beta virt. eigenvalues -- 0.40615 0.40975 0.41437 0.41767 0.42421 Beta virt. eigenvalues -- 0.42707 0.43299 0.43944 0.44146 0.44418 Beta virt. eigenvalues -- 0.45114 0.45790 0.46204 0.46657 0.47200 Beta virt. eigenvalues -- 0.47702 0.48256 0.48549 0.48664 0.49203 Beta virt. eigenvalues -- 0.49458 0.50406 0.51063 0.51673 0.51740 Beta virt. eigenvalues -- 0.52751 0.53279 0.53554 0.53764 0.54596 Beta virt. eigenvalues -- 0.55029 0.55296 0.56359 0.56726 0.57440 Beta virt. eigenvalues -- 0.58379 0.58803 0.58889 0.59433 0.60136 Beta virt. eigenvalues -- 0.60664 0.61608 0.62449 0.63158 0.64462 Beta virt. eigenvalues -- 0.65209 0.65692 0.66941 0.67099 0.68605 Beta virt. eigenvalues -- 0.68959 0.69642 0.71181 0.72472 0.72990 Beta virt. eigenvalues -- 0.74409 0.74759 0.74958 0.75620 0.76956 Beta virt. eigenvalues -- 0.77534 0.77851 0.78067 0.78471 0.78963 Beta virt. eigenvalues -- 0.79881 0.80220 0.81079 0.82060 0.82471 Beta virt. eigenvalues -- 0.82877 0.83807 0.85044 0.85395 0.85572 Beta virt. eigenvalues -- 0.86770 0.87158 0.87502 0.87995 0.88854 Beta virt. eigenvalues -- 0.89686 0.90194 0.91184 0.91589 0.92493 Beta virt. eigenvalues -- 0.92953 0.93473 0.93925 0.94734 0.95085 Beta virt. eigenvalues -- 0.95625 0.95767 0.96337 0.96895 0.97821 Beta virt. eigenvalues -- 0.98180 0.98317 0.99488 1.00007 1.00574 Beta virt. eigenvalues -- 1.01487 1.02346 1.02777 1.03619 1.03682 Beta virt. eigenvalues -- 1.04041 1.04432 1.05603 1.05898 1.06944 Beta virt. eigenvalues -- 1.07636 1.08270 1.09025 1.09249 1.10234 Beta virt. eigenvalues -- 1.10990 1.11095 1.11964 1.12730 1.13317 Beta virt. eigenvalues -- 1.13702 1.14317 1.15686 1.16303 1.16614 Beta virt. eigenvalues -- 1.18146 1.18462 1.19254 1.19802 1.19983 Beta virt. eigenvalues -- 1.20382 1.21703 1.22137 1.23787 1.24356 Beta virt. eigenvalues -- 1.25093 1.26580 1.26993 1.27307 1.27783 Beta virt. eigenvalues -- 1.28483 1.29672 1.30364 1.31773 1.32484 Beta virt. eigenvalues -- 1.33817 1.34666 1.35041 1.35504 1.35613 Beta virt. eigenvalues -- 1.37421 1.38730 1.39557 1.40380 1.41413 Beta virt. eigenvalues -- 1.41726 1.42918 1.43534 1.44168 1.44735 Beta virt. eigenvalues -- 1.45592 1.46525 1.47154 1.47740 1.48064 Beta virt. eigenvalues -- 1.49033 1.49828 1.50303 1.51620 1.51828 Beta virt. eigenvalues -- 1.53192 1.53430 1.54914 1.55303 1.55456 Beta virt. eigenvalues -- 1.56072 1.57606 1.58863 1.59180 1.59594 Beta virt. eigenvalues -- 1.60276 1.61490 1.61818 1.62292 1.63251 Beta virt. eigenvalues -- 1.64302 1.64421 1.65345 1.67079 1.67123 Beta virt. eigenvalues -- 1.67804 1.68578 1.68925 1.69856 1.71132 Beta virt. eigenvalues -- 1.72240 1.72999 1.74440 1.74701 1.75338 Beta virt. eigenvalues -- 1.76373 1.77032 1.77495 1.78342 1.79025 Beta virt. eigenvalues -- 1.79360 1.80642 1.81538 1.82813 1.83471 Beta virt. eigenvalues -- 1.83978 1.85735 1.86576 1.87131 1.88205 Beta virt. eigenvalues -- 1.89124 1.89541 1.90529 1.91821 1.93572 Beta virt. eigenvalues -- 1.94177 1.95012 1.95526 1.97160 1.99584 Beta virt. eigenvalues -- 2.00044 2.00933 2.02357 2.03360 2.04880 Beta virt. eigenvalues -- 2.05354 2.05937 2.07452 2.08212 2.09173 Beta virt. eigenvalues -- 2.09860 2.10310 2.12099 2.12325 2.13328 Beta virt. eigenvalues -- 2.14542 2.14939 2.16402 2.17699 2.18928 Beta virt. eigenvalues -- 2.19646 2.20545 2.21136 2.22582 2.23309 Beta virt. eigenvalues -- 2.24791 2.26179 2.27251 2.28612 2.29598 Beta virt. eigenvalues -- 2.30524 2.31998 2.33776 2.34653 2.37016 Beta virt. eigenvalues -- 2.38566 2.39053 2.41509 2.42171 2.42844 Beta virt. eigenvalues -- 2.44694 2.45111 2.46405 2.46613 2.50178 Beta virt. eigenvalues -- 2.51432 2.54326 2.56517 2.57448 2.60503 Beta virt. eigenvalues -- 2.60702 2.61775 2.63167 2.63716 2.64590 Beta virt. eigenvalues -- 2.68079 2.70926 2.71110 2.72596 2.73498 Beta virt. eigenvalues -- 2.75861 2.77224 2.77962 2.80962 2.81392 Beta virt. eigenvalues -- 2.83946 2.85136 2.86613 2.88245 2.89393 Beta virt. eigenvalues -- 2.90986 2.93373 2.96244 2.98606 3.00108 Beta virt. eigenvalues -- 3.00473 3.02487 3.04771 3.06489 3.08762 Beta virt. eigenvalues -- 3.10549 3.12030 3.15192 3.17696 3.18357 Beta virt. eigenvalues -- 3.19600 3.21469 3.22150 3.23130 3.24627 Beta virt. eigenvalues -- 3.25574 3.26519 3.28961 3.29515 3.30349 Beta virt. eigenvalues -- 3.32146 3.33319 3.37145 3.39332 3.40711 Beta virt. eigenvalues -- 3.41991 3.42593 3.44202 3.45242 3.45804 Beta virt. eigenvalues -- 3.47276 3.48245 3.49993 3.50775 3.51609 Beta virt. eigenvalues -- 3.52732 3.54306 3.56199 3.56899 3.58787 Beta virt. eigenvalues -- 3.59634 3.61291 3.64102 3.65344 3.66211 Beta virt. eigenvalues -- 3.66714 3.68306 3.68855 3.70114 3.72459 Beta virt. eigenvalues -- 3.73442 3.74637 3.75410 3.76345 3.77655 Beta virt. eigenvalues -- 3.78882 3.79276 3.79752 3.82983 3.84120 Beta virt. eigenvalues -- 3.85257 3.86084 3.88297 3.90192 3.91729 Beta virt. eigenvalues -- 3.95214 3.95596 3.96694 3.97539 3.99061 Beta virt. eigenvalues -- 3.99358 4.00538 4.01355 4.03245 4.05023 Beta virt. eigenvalues -- 4.05862 4.06465 4.07329 4.08803 4.10671 Beta virt. eigenvalues -- 4.12229 4.14415 4.15830 4.16970 4.17498 Beta virt. eigenvalues -- 4.18668 4.19598 4.20051 4.22726 4.23060 Beta virt. eigenvalues -- 4.23634 4.26430 4.28519 4.30358 4.30928 Beta virt. eigenvalues -- 4.31787 4.32599 4.37095 4.37198 4.39510 Beta virt. eigenvalues -- 4.40696 4.40881 4.44754 4.45360 4.46820 Beta virt. eigenvalues -- 4.47388 4.49299 4.50634 4.51493 4.52209 Beta virt. eigenvalues -- 4.53187 4.54120 4.57452 4.58137 4.59910 Beta virt. eigenvalues -- 4.61239 4.63162 4.63478 4.64638 4.66437 Beta virt. eigenvalues -- 4.67479 4.68259 4.70524 4.71868 4.73515 Beta virt. eigenvalues -- 4.75120 4.76050 4.78868 4.79229 4.84646 Beta virt. eigenvalues -- 4.86043 4.88179 4.89282 4.91037 4.92813 Beta virt. eigenvalues -- 4.93776 4.95442 4.97873 4.98658 5.00567 Beta virt. eigenvalues -- 5.02326 5.03038 5.04430 5.06210 5.07952 Beta virt. eigenvalues -- 5.11028 5.11451 5.12543 5.14963 5.15104 Beta virt. eigenvalues -- 5.15945 5.18945 5.19824 5.21859 5.22366 Beta virt. eigenvalues -- 5.23671 5.25619 5.26423 5.27645 5.28033 Beta virt. eigenvalues -- 5.29183 5.31502 5.33868 5.36185 5.40315 Beta virt. eigenvalues -- 5.42298 5.44068 5.46626 5.47763 5.50444 Beta virt. eigenvalues -- 5.52717 5.54398 5.62432 5.64991 5.65898 Beta virt. eigenvalues -- 5.69229 5.72982 5.75241 5.79991 5.81023 Beta virt. eigenvalues -- 5.86001 5.89166 5.95284 5.95616 5.95917 Beta virt. eigenvalues -- 5.99236 6.00419 6.02417 6.07411 6.09685 Beta virt. eigenvalues -- 6.14057 6.16350 6.27329 6.29571 6.32391 Beta virt. eigenvalues -- 6.38190 6.40202 6.42579 6.45496 6.48651 Beta virt. eigenvalues -- 6.49608 6.51037 6.53879 6.54617 6.55397 Beta virt. eigenvalues -- 6.57263 6.60313 6.64282 6.65408 6.73643 Beta virt. eigenvalues -- 6.75794 6.77545 6.78029 6.79475 6.83139 Beta virt. eigenvalues -- 6.88166 6.90625 6.93722 6.96845 6.97588 Beta virt. eigenvalues -- 7.00541 7.01658 7.01969 7.05070 7.07163 Beta virt. eigenvalues -- 7.08843 7.09776 7.12097 7.15851 7.19459 Beta virt. eigenvalues -- 7.21695 7.27160 7.30121 7.35615 7.40553 Beta virt. eigenvalues -- 7.46440 7.50495 7.60000 7.69810 7.71834 Beta virt. eigenvalues -- 7.76774 7.81884 7.85137 8.20628 8.22057 Beta virt. eigenvalues -- 8.35094 8.36927 15.08665 15.25182 15.53292 Beta virt. eigenvalues -- 15.70328 16.41723 17.15696 17.89517 18.31574 Beta virt. eigenvalues -- 19.45980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371402 0.359499 0.004259 -0.028835 -0.006312 0.003829 2 C 0.359499 6.167699 0.392968 0.421779 -0.167676 -0.102808 3 H 0.004259 0.392968 0.381116 -0.001105 0.007267 -0.005752 4 H -0.028835 0.421779 -0.001105 0.415371 -0.011471 -0.032095 5 C -0.006312 -0.167676 0.007267 -0.011471 5.701792 0.292321 6 H 0.003829 -0.102808 -0.005752 -0.032095 0.292321 0.627875 7 C -0.000074 0.027262 -0.031109 -0.023301 -0.065913 -0.022415 8 H 0.008053 0.033691 0.006174 -0.002898 -0.058973 -0.020203 9 C -0.011894 -0.070694 -0.022572 0.012414 -0.003904 -0.031727 10 H 0.003073 -0.023914 -0.000272 0.001457 0.012199 -0.034014 11 C -0.001436 -0.011950 -0.000129 -0.000708 -0.008311 0.005908 12 H -0.000159 0.000619 0.000119 0.000074 0.004506 0.001213 13 H -0.000067 -0.000220 0.000169 -0.000041 0.004345 0.000949 14 H -0.000365 0.000075 0.000009 0.000045 0.000243 0.000309 15 O -0.006658 0.021605 -0.000152 0.021194 -0.018431 -0.154968 16 O -0.000841 -0.005544 -0.002511 0.000049 -0.118380 0.005321 17 H 0.000561 -0.004263 -0.000259 -0.000911 -0.003855 0.023583 18 O 0.002115 0.012478 0.011594 0.004148 0.049064 -0.001202 19 O 0.000534 -0.009925 0.000456 -0.001003 -0.021137 -0.004146 20 H -0.000703 0.009754 -0.000115 0.001742 -0.043813 -0.000595 7 8 9 10 11 12 1 H -0.000074 0.008053 -0.011894 0.003073 -0.001436 -0.000159 2 C 0.027262 0.033691 -0.070694 -0.023914 -0.011950 0.000619 3 H -0.031109 0.006174 -0.022572 -0.000272 -0.000129 0.000119 4 H -0.023301 -0.002898 0.012414 0.001457 -0.000708 0.000074 5 C -0.065913 -0.058973 -0.003904 0.012199 -0.008311 0.004506 6 H -0.022415 -0.020203 -0.031727 -0.034014 0.005908 0.001213 7 C 5.831342 0.352574 -0.752300 -0.102530 0.074490 0.005532 8 H 0.352574 0.825381 -0.344855 0.000194 -0.017927 -0.004452 9 C -0.752300 -0.344855 7.915943 0.231712 -0.192681 -0.013360 10 H -0.102530 0.000194 0.231712 0.675745 -0.076350 -0.004363 11 C 0.074490 -0.017927 -0.192681 -0.076350 5.992602 0.376957 12 H 0.005532 -0.004452 -0.013360 -0.004363 0.376957 0.347649 13 H 0.004709 -0.005337 -0.000789 -0.003192 0.372664 0.010278 14 H -0.019363 -0.007532 -0.011540 -0.035126 0.421229 0.004771 15 O -0.037014 0.017233 0.025536 0.006737 0.000159 -0.000461 16 O 0.077777 -0.050149 -0.010410 -0.000963 -0.000597 -0.000147 17 H 0.008702 0.005829 -0.002770 -0.000509 -0.000022 -0.000043 18 O -0.059162 -0.120455 -0.019153 0.000977 0.030442 0.000103 19 O -0.066771 -0.006402 0.027103 0.000743 -0.002172 0.000382 20 H 0.002814 -0.014540 0.016624 -0.000026 -0.000910 -0.000155 13 14 15 16 17 18 1 H -0.000067 -0.000365 -0.006658 -0.000841 0.000561 0.002115 2 C -0.000220 0.000075 0.021605 -0.005544 -0.004263 0.012478 3 H 0.000169 0.000009 -0.000152 -0.002511 -0.000259 0.011594 4 H -0.000041 0.000045 0.021194 0.000049 -0.000911 0.004148 5 C 0.004345 0.000243 -0.018431 -0.118380 -0.003855 0.049064 6 H 0.000949 0.000309 -0.154968 0.005321 0.023583 -0.001202 7 C 0.004709 -0.019363 -0.037014 0.077777 0.008702 -0.059162 8 H -0.005337 -0.007532 0.017233 -0.050149 0.005829 -0.120455 9 C -0.000789 -0.011540 0.025536 -0.010410 -0.002770 -0.019153 10 H -0.003192 -0.035126 0.006737 -0.000963 -0.000509 0.000977 11 C 0.372664 0.421229 0.000159 -0.000597 -0.000022 0.030442 12 H 0.010278 0.004771 -0.000461 -0.000147 -0.000043 0.000103 13 H 0.341387 -0.006916 0.000000 -0.000389 -0.000012 -0.000996 14 H -0.006916 0.390854 -0.000578 0.000295 0.000020 0.011181 15 O 0.000000 -0.000578 8.800495 -0.166168 -0.001770 -0.007281 16 O -0.000389 0.000295 -0.166168 8.373679 0.171577 -0.007510 17 H -0.000012 0.000020 -0.001770 0.171577 0.662567 0.000852 18 O -0.000996 0.011181 -0.007281 -0.007510 0.000852 8.776026 19 O -0.000311 -0.001256 0.002068 0.006764 -0.001748 -0.245789 20 H -0.000309 0.000005 0.008074 0.007144 -0.001487 0.030771 19 20 1 H 0.000534 -0.000703 2 C -0.009925 0.009754 3 H 0.000456 -0.000115 4 H -0.001003 0.001742 5 C -0.021137 -0.043813 6 H -0.004146 -0.000595 7 C -0.066771 0.002814 8 H -0.006402 -0.014540 9 C 0.027103 0.016624 10 H 0.000743 -0.000026 11 C -0.002172 -0.000910 12 H 0.000382 -0.000155 13 H -0.000311 -0.000309 14 H -0.001256 0.000005 15 O 0.002068 0.008074 16 O 0.006764 0.007144 17 H -0.001748 -0.001487 18 O -0.245789 0.030771 19 O 8.545268 0.184728 20 H 0.184728 0.577801 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000324 0.004373 -0.000840 0.000236 -0.001753 -0.001187 2 C 0.004373 0.033651 -0.000181 -0.005789 -0.013036 -0.004392 3 H -0.000840 -0.000181 -0.005072 0.001728 -0.001045 -0.000644 4 H 0.000236 -0.005789 0.001728 -0.000714 0.002695 0.001132 5 C -0.001753 -0.013036 -0.001045 0.002695 0.029379 0.000783 6 H -0.001187 -0.004392 -0.000644 0.001132 0.000783 -0.004941 7 C -0.001105 0.012405 0.000159 -0.000711 -0.007594 0.000557 8 H -0.000568 -0.001119 0.000190 0.000074 -0.005852 0.000250 9 C -0.002444 -0.021740 0.002867 0.001977 0.008318 0.006221 10 H -0.001278 -0.004386 -0.000180 -0.000140 0.004643 0.001442 11 C 0.000800 -0.000419 -0.000503 -0.000111 -0.003556 -0.001257 12 H -0.000277 -0.000228 -0.000015 0.000015 0.000160 0.000164 13 H 0.000004 -0.000450 -0.000042 0.000001 -0.000146 -0.000017 14 H 0.000343 0.000376 0.000001 -0.000013 -0.000343 -0.000206 15 O -0.000459 -0.001388 0.000231 0.000164 0.000397 0.001344 16 O 0.000035 -0.000394 0.000062 -0.000116 0.000825 0.000387 17 H 0.000068 0.000433 0.000011 -0.000036 -0.000493 -0.000273 18 O 0.000791 0.005640 -0.001298 0.000251 0.007641 -0.000698 19 O -0.000300 -0.002770 0.000384 -0.000007 0.000084 0.000240 20 H 0.000067 0.000190 0.000152 -0.000065 0.001221 0.000024 7 8 9 10 11 12 1 H -0.001105 -0.000568 -0.002444 -0.001278 0.000800 -0.000277 2 C 0.012405 -0.001119 -0.021740 -0.004386 -0.000419 -0.000228 3 H 0.000159 0.000190 0.002867 -0.000180 -0.000503 -0.000015 4 H -0.000711 0.000074 0.001977 -0.000140 -0.000111 0.000015 5 C -0.007594 -0.005852 0.008318 0.004643 -0.003556 0.000160 6 H 0.000557 0.000250 0.006221 0.001442 -0.001257 0.000164 7 C -0.103082 0.032740 -0.021866 0.014044 0.025843 0.002270 8 H 0.032740 0.068027 -0.029750 -0.000419 0.005091 0.001043 9 C -0.021866 -0.029750 1.282430 -0.026448 -0.107486 -0.011920 10 H 0.014044 -0.000419 -0.026448 -0.088873 0.005457 0.001895 11 C 0.025843 0.005091 -0.107486 0.005457 -0.020815 0.018324 12 H 0.002270 0.001043 -0.011920 0.001895 0.018324 0.036078 13 H 0.003358 0.001576 -0.013487 0.000618 0.008028 -0.001191 14 H 0.000464 -0.000429 0.002360 -0.000299 0.002597 -0.003410 15 O 0.001997 0.000177 0.000046 -0.000400 0.000380 0.000063 16 O -0.000011 -0.002365 -0.000268 -0.000049 -0.000053 -0.000025 17 H -0.000060 -0.000206 0.000174 -0.000044 -0.000036 -0.000012 18 O -0.013544 -0.023901 -0.012707 -0.001841 0.000739 -0.000362 19 O 0.005596 0.005445 0.002055 0.000694 -0.000511 0.000185 20 H -0.001005 -0.000962 -0.000917 -0.000030 0.000131 0.000005 13 14 15 16 17 18 1 H 0.000004 0.000343 -0.000459 0.000035 0.000068 0.000791 2 C -0.000450 0.000376 -0.001388 -0.000394 0.000433 0.005640 3 H -0.000042 0.000001 0.000231 0.000062 0.000011 -0.001298 4 H 0.000001 -0.000013 0.000164 -0.000116 -0.000036 0.000251 5 C -0.000146 -0.000343 0.000397 0.000825 -0.000493 0.007641 6 H -0.000017 -0.000206 0.001344 0.000387 -0.000273 -0.000698 7 C 0.003358 0.000464 0.001997 -0.000011 -0.000060 -0.013544 8 H 0.001576 -0.000429 0.000177 -0.002365 -0.000206 -0.023901 9 C -0.013487 0.002360 0.000046 -0.000268 0.000174 -0.012707 10 H 0.000618 -0.000299 -0.000400 -0.000049 -0.000044 -0.001841 11 C 0.008028 0.002597 0.000380 -0.000053 -0.000036 0.000739 12 H -0.001191 -0.003410 0.000063 -0.000025 -0.000012 -0.000362 13 H 0.002137 0.004437 0.000034 0.000003 -0.000004 0.000480 14 H 0.004437 0.005269 -0.000003 0.000003 0.000005 0.000191 15 O 0.000034 -0.000003 -0.000777 0.000052 -0.000252 -0.001221 16 O 0.000003 0.000003 0.000052 0.000486 0.000859 0.000342 17 H -0.000004 0.000005 -0.000252 0.000859 -0.000306 0.000151 18 O 0.000480 0.000191 -0.001221 0.000342 0.000151 0.064353 19 O 0.000138 -0.000158 0.000519 -0.000271 -0.000057 -0.006156 20 H -0.000025 0.000005 -0.000142 0.000085 0.000024 0.001600 19 20 1 H -0.000300 0.000067 2 C -0.002770 0.000190 3 H 0.000384 0.000152 4 H -0.000007 -0.000065 5 C 0.000084 0.001221 6 H 0.000240 0.000024 7 C 0.005596 -0.001005 8 H 0.005445 -0.000962 9 C 0.002055 -0.000917 10 H 0.000694 -0.000030 11 C -0.000511 0.000131 12 H 0.000185 0.000005 13 H 0.000138 -0.000025 14 H -0.000158 0.000005 15 O 0.000519 -0.000142 16 O -0.000271 0.000085 17 H -0.000057 0.000024 18 O -0.006156 0.001600 19 O 0.006351 -0.000581 20 H -0.000581 0.000485 Mulliken charges and spin densities: 1 2 1 H 0.304016 -0.003819 2 C -1.050437 0.000776 3 H 0.259844 -0.004035 4 H 0.224094 0.000572 5 C 0.456439 0.022329 6 H 0.448618 -0.001069 7 C 0.794750 -0.049545 8 H 0.404592 0.049042 9 C -0.740681 1.057415 10 H 0.348421 -0.095595 11 C -0.961259 -0.067357 12 H 0.270937 0.042760 13 H 0.284078 0.005453 14 H 0.253640 0.011190 15 O -0.509620 0.000762 16 O -0.278997 -0.000414 17 H 0.143958 -0.000052 18 O -0.468204 0.020449 19 O -0.407386 0.010877 20 H 0.223197 0.000262 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262482 -0.006507 5 C 0.905057 0.021260 7 C 1.199343 -0.000503 9 C -0.392260 0.961820 11 C -0.152604 -0.007954 15 O -0.509620 0.000762 16 O -0.135040 -0.000465 18 O -0.468204 0.020449 19 O -0.184189 0.011139 APT charges: 1 1 H 0.013763 2 C -0.009646 3 H 0.027075 4 H -0.001634 5 C 0.428793 6 H -0.055367 7 C 0.351368 8 H -0.013936 9 C -0.010645 10 H -0.001310 11 C 0.018648 12 H -0.012780 13 H 0.024793 14 H -0.009044 15 O -0.352956 16 O -0.303007 17 H 0.249937 18 O -0.304474 19 O -0.303437 20 H 0.263860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.029558 5 C 0.373426 7 C 0.337432 9 C -0.011955 11 C 0.021617 15 O -0.352956 16 O -0.053070 18 O -0.304474 19 O -0.039578 Electronic spatial extent (au): = 1349.4286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0495 Y= 3.1474 Z= 1.8833 Tot= 3.8150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8521 YY= -57.0124 ZZ= -54.3471 XY= -0.0448 XZ= 0.8102 YZ= -0.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2184 YY= -3.9419 ZZ= -1.2765 XY= -0.0448 XZ= 0.8102 YZ= -0.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7572 YYY= 1.3040 ZZZ= 3.6503 XYY= 7.6127 XXY= -1.3652 XXZ= 14.8902 XZZ= 15.7262 YZZ= -1.5198 YYZ= 1.4524 XYZ= 5.1066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.9017 YYYY= -469.5543 ZZZZ= -273.5502 XXXY= -0.6847 XXXZ= 64.1256 YYYX= -8.5327 YYYZ= 1.5918 ZZZX= 25.5991 ZZZY= 3.4349 XXYY= -229.8387 XXZZ= -182.1696 YYZZ= -126.5715 XXYZ= 10.3011 YYXZ= -1.9223 ZZXY= 2.2576 N-N= 5.084096145408D+02 E-N=-2.184265576646D+03 KE= 4.949948296470D+02 Exact polarizability: 92.994 -3.429 83.671 -0.661 -1.904 76.491 Approx polarizability: 88.728 -5.027 89.894 1.169 -1.565 85.531 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00046 2.04765 0.73065 0.68302 2 C(13) 0.00203 2.27651 0.81232 0.75936 3 H(1) 0.00000 0.00284 0.00101 0.00095 4 H(1) 0.00015 0.67745 0.24173 0.22597 5 C(13) 0.00051 0.56860 0.20289 0.18966 6 H(1) 0.00042 1.87518 0.66911 0.62549 7 C(13) -0.02596 -29.18000 -10.41215 -9.73340 8 H(1) 0.02058 92.00249 32.82878 30.68873 9 C(13) 0.03274 36.80096 13.13150 12.27548 10 H(1) -0.01374 -61.41549 -21.91457 -20.48600 11 C(13) -0.02433 -27.34957 -9.75901 -9.12284 12 H(1) 0.02946 131.67903 46.98635 43.92340 13 H(1) 0.00950 42.47868 15.15745 14.16936 14 H(1) 0.00487 21.77180 7.76872 7.26229 15 O(17) 0.00019 -0.11573 -0.04130 -0.03860 16 O(17) 0.00336 -2.03820 -0.72728 -0.67987 17 H(1) 0.00015 0.67899 0.24228 0.22649 18 O(17) 0.06323 -38.32792 -13.67635 -12.78482 19 O(17) -0.00262 1.58603 0.56594 0.52904 20 H(1) -0.00006 -0.27029 -0.09645 -0.09016 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002530 0.000456 -0.002985 2 Atom 0.008170 -0.003770 -0.004399 3 Atom 0.002168 -0.003052 0.000883 4 Atom 0.002305 -0.000879 -0.001426 5 Atom 0.015266 -0.008317 -0.006950 6 Atom 0.009071 -0.004611 -0.004461 7 Atom 0.002798 0.014611 -0.017409 8 Atom 0.002686 0.000405 -0.003091 9 Atom -0.526898 -0.511341 1.038239 10 Atom -0.072896 0.067746 0.005150 11 Atom 0.001542 -0.010089 0.008546 12 Atom 0.003265 -0.003089 -0.000177 13 Atom 0.001560 0.007152 -0.008711 14 Atom 0.017047 -0.008931 -0.008116 15 Atom -0.002663 0.003405 -0.000742 16 Atom 0.004842 -0.002483 -0.002359 17 Atom 0.002274 -0.001181 -0.001093 18 Atom -0.064404 -0.033235 0.097639 19 Atom -0.003053 0.019449 -0.016395 20 Atom 0.002054 0.000156 -0.002209 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006864 -0.005773 -0.005687 2 Atom 0.000879 -0.003929 -0.001951 3 Atom 0.000826 -0.004897 -0.000580 4 Atom 0.002266 -0.001715 -0.001038 5 Atom 0.005548 0.001860 0.002702 6 Atom 0.004980 0.002178 0.001253 7 Atom -0.016782 -0.001740 0.003153 8 Atom -0.012608 0.002419 -0.004270 9 Atom -0.033423 0.211031 -0.250098 10 Atom 0.003445 0.011682 0.016198 11 Atom 0.011020 -0.002825 -0.006518 12 Atom 0.008955 -0.007538 -0.007343 13 Atom 0.011550 0.003535 0.003852 14 Atom 0.000591 -0.000901 0.000886 15 Atom -0.001341 -0.000416 0.002224 16 Atom -0.001049 -0.000024 -0.000554 17 Atom -0.000364 0.000874 -0.000066 18 Atom -0.004165 0.007163 0.042426 19 Atom -0.022614 -0.002449 0.002848 20 Atom -0.002459 -0.002083 0.001362 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.896 -1.390 -1.299 0.1695 0.4808 0.8603 1 H(1) Bbb -0.0053 -2.841 -1.014 -0.948 0.7284 -0.6491 0.2193 Bcc 0.0126 6.737 2.404 2.247 0.6639 0.5895 -0.4602 Baa -0.0065 -0.877 -0.313 -0.293 0.1903 0.5249 0.8296 2 C(13) Bbb -0.0029 -0.390 -0.139 -0.130 -0.2372 0.8446 -0.4800 Bcc 0.0094 1.267 0.452 0.423 0.9526 0.1055 -0.2852 Baa -0.0035 -1.842 -0.657 -0.614 0.6455 -0.3408 0.6835 3 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.1523 0.9344 0.3220 Bcc 0.0066 3.505 1.251 1.169 0.7484 0.1037 -0.6551 Baa -0.0022 -1.188 -0.424 -0.396 -0.0330 0.6441 0.7642 4 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 -0.5528 0.6253 -0.5509 Bcc 0.0042 2.238 0.799 0.747 0.8327 0.4406 -0.3355 Baa -0.0109 -1.461 -0.521 -0.487 -0.1431 0.8465 -0.5128 5 C(13) Bbb -0.0059 -0.786 -0.281 -0.262 -0.2017 0.4823 0.8525 Bcc 0.0168 2.248 0.802 0.750 0.9689 0.2254 0.1017 Baa -0.0064 -3.415 -1.218 -1.139 -0.2515 0.9169 -0.3100 6 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 -0.2395 0.2514 0.9378 Bcc 0.0111 5.912 2.110 1.972 0.9378 0.3101 0.1564 Baa -0.0177 -2.378 -0.848 -0.793 0.0087 -0.0926 0.9957 7 C(13) Bbb -0.0091 -1.217 -0.434 -0.406 0.8179 0.5735 0.0462 Bcc 0.0268 3.594 1.283 1.199 -0.5753 0.8139 0.0807 Baa -0.0114 -6.095 -2.175 -2.033 0.6338 0.7474 0.1990 8 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 -0.3159 0.0154 0.9487 Bcc 0.0154 8.211 2.930 2.739 0.7060 -0.6641 0.2459 Baa -0.5549 -74.459 -26.569 -24.837 0.9904 0.0682 -0.1205 9 C(13) Bbb -0.5507 -73.898 -26.369 -24.650 -0.0482 0.9857 0.1616 Bcc 1.1056 148.357 52.937 49.486 0.1298 -0.1542 0.9795 Baa -0.0746 -39.811 -14.206 -13.280 0.9896 -0.0076 -0.1434 10 H(1) Bbb 0.0027 1.422 0.507 0.474 0.1371 -0.2461 0.9595 Bcc 0.0719 38.389 13.698 12.805 0.0426 0.9692 0.2425 Baa -0.0174 -2.338 -0.834 -0.780 -0.4771 0.8633 0.1648 11 C(13) Bbb 0.0030 0.400 0.143 0.133 0.7020 0.2615 0.6625 Bcc 0.0144 1.938 0.692 0.646 -0.5288 -0.4317 0.7307 Baa -0.0100 -5.355 -1.911 -1.786 -0.3798 0.8571 0.3479 12 H(1) Bbb -0.0062 -3.299 -1.177 -1.100 0.6397 -0.0283 0.7681 Bcc 0.0162 8.655 3.088 2.887 0.6682 0.5143 -0.5375 Baa -0.0098 -5.241 -1.870 -1.748 -0.2507 -0.0488 0.9668 13 H(1) Bbb -0.0075 -3.982 -1.421 -1.328 0.7527 -0.6379 0.1630 Bcc 0.0173 9.222 3.291 3.076 0.6087 0.7686 0.1967 Baa -0.0095 -5.088 -1.815 -1.697 -0.0371 0.8369 -0.5461 14 H(1) Bbb -0.0076 -4.032 -1.439 -1.345 0.0175 0.5470 0.8370 Bcc 0.0171 9.119 3.254 3.042 0.9992 0.0215 -0.0350 Baa -0.0029 0.213 0.076 0.071 0.9751 0.2186 -0.0364 15 O(17) Bbb -0.0017 0.122 0.044 0.041 0.1175 -0.3711 0.9211 Bcc 0.0046 -0.336 -0.120 -0.112 -0.1879 0.9025 0.3876 Baa -0.0031 0.222 0.079 0.074 0.1053 0.7799 0.6170 16 O(17) Bbb -0.0019 0.139 0.050 0.047 -0.0918 -0.6102 0.7869 Bcc 0.0050 -0.361 -0.129 -0.120 0.9902 -0.1395 0.0073 Baa -0.0013 -0.700 -0.250 -0.233 -0.2525 -0.2309 0.9396 17 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 0.0388 0.9679 0.2483 Bcc 0.0025 1.347 0.481 0.449 0.9668 -0.0991 0.2355 Baa -0.0664 4.801 1.713 1.602 0.9592 0.2607 -0.1093 18 O(17) Bbb -0.0440 3.185 1.137 1.063 -0.2808 0.9232 -0.2623 Bcc 0.1104 -7.987 -2.850 -2.664 0.0326 0.2823 0.9588 Baa -0.0175 1.265 0.451 0.422 0.7126 0.3915 0.5823 19 O(17) Bbb -0.0163 1.176 0.420 0.392 -0.4645 -0.3588 0.8096 Bcc 0.0337 -2.441 -0.871 -0.814 -0.5259 0.8474 0.0738 Baa -0.0031 -1.662 -0.593 -0.554 0.2997 -0.1660 0.9395 20 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.5538 0.8321 -0.0296 Bcc 0.0046 2.478 0.884 0.827 0.7768 -0.5292 -0.3413 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.9789 -4.6195 -0.0004 -0.0001 0.0013 5.4127 Low frequencies --- 47.3955 62.3372 86.9402 Diagonal vibrational polarizability: 34.1120300 37.0636565 33.3533964 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 -- 47.3060 62.2952 86.9298 Red. masses -- 2.1348 1.2195 3.0521 Frc consts -- 0.0028 0.0028 0.0136 IR Inten -- 0.6264 0.1043 0.1878 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.02 -0.10 0.02 -0.05 -0.09 -0.10 -0.25 -0.17 2 6 0.07 -0.02 -0.04 0.03 -0.04 -0.05 -0.02 -0.14 -0.08 3 1 0.12 -0.04 -0.03 0.06 -0.07 -0.03 0.08 -0.21 -0.04 4 1 0.07 -0.02 0.00 0.02 -0.03 -0.04 -0.09 -0.05 -0.09 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.05 -0.02 6 1 -0.05 0.02 -0.03 -0.02 0.03 -0.04 -0.02 0.02 -0.06 7 6 -0.01 0.01 -0.06 0.00 0.00 -0.02 0.01 -0.06 0.03 8 1 -0.03 0.00 -0.07 0.00 0.00 -0.02 0.08 -0.10 -0.01 9 6 -0.02 0.00 -0.08 0.00 0.00 0.00 0.05 -0.03 0.16 10 1 -0.07 0.06 -0.40 0.00 0.02 -0.07 0.14 -0.10 0.51 11 6 0.04 -0.04 0.21 0.02 -0.01 0.05 -0.02 0.06 -0.05 12 1 0.07 0.34 0.36 0.31 -0.50 -0.10 -0.30 0.21 -0.02 13 1 0.09 -0.30 0.53 -0.20 0.29 -0.32 0.08 -0.02 0.04 14 1 -0.02 -0.18 -0.03 -0.02 0.10 0.59 0.07 0.09 -0.33 15 8 0.00 -0.01 0.05 0.00 0.00 0.03 0.03 -0.02 0.05 16 8 -0.08 0.00 0.07 -0.03 0.03 0.05 0.05 0.12 0.12 17 1 -0.10 0.01 0.12 -0.04 0.04 0.06 0.03 0.19 0.07 18 8 0.01 0.02 -0.08 -0.02 0.01 -0.02 -0.09 0.01 0.00 19 8 0.01 0.02 -0.09 0.00 0.02 -0.04 0.00 0.06 -0.19 20 1 0.01 0.03 -0.05 0.00 0.03 -0.03 -0.02 0.13 -0.17 4 5 6 A A A Frequencies -- 126.0541 145.6381 184.3910 Red. masses -- 5.5947 3.5043 1.6612 Frc consts -- 0.0524 0.0438 0.0333 IR Inten -- 2.4246 4.1697 4.4893 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.04 0.06 -0.01 -0.07 -0.20 -0.30 -0.34 -0.21 2 6 0.08 0.09 0.08 0.03 -0.02 -0.13 -0.04 0.03 0.02 3 1 0.19 0.17 0.02 0.07 -0.11 -0.07 0.45 0.03 0.01 4 1 0.05 0.14 0.20 0.00 0.03 -0.18 -0.29 0.38 0.26 5 6 0.04 0.00 0.01 0.04 0.10 -0.05 -0.02 0.00 0.01 6 1 0.04 -0.06 0.05 0.02 0.18 -0.11 -0.11 -0.01 0.02 7 6 0.02 0.01 -0.06 0.07 0.07 0.02 0.02 -0.06 -0.03 8 1 0.02 -0.05 -0.12 0.17 0.06 -0.01 0.02 -0.06 -0.04 9 6 0.00 -0.04 0.00 0.05 -0.02 0.14 0.04 -0.02 -0.01 10 1 -0.05 -0.04 0.04 0.00 -0.08 0.47 0.12 -0.03 0.04 11 6 0.05 -0.13 -0.02 0.10 -0.15 -0.05 -0.01 0.10 0.04 12 1 0.07 -0.14 -0.02 -0.02 -0.16 -0.06 -0.02 0.11 0.04 13 1 0.14 -0.14 -0.02 0.29 -0.15 -0.06 -0.13 0.11 0.03 14 1 0.00 -0.21 -0.04 0.05 -0.25 -0.17 0.04 0.19 0.07 15 8 0.01 -0.04 0.00 0.04 0.10 0.03 0.04 0.10 0.03 16 8 0.16 0.20 0.10 -0.21 -0.11 -0.04 -0.02 -0.03 -0.04 17 1 0.18 0.29 -0.07 -0.28 -0.17 0.21 -0.17 0.07 0.16 18 8 0.03 0.08 -0.12 0.03 0.08 0.02 0.03 -0.05 -0.04 19 8 -0.38 -0.17 0.02 -0.10 0.00 0.06 -0.02 -0.08 0.00 20 1 -0.26 -0.47 0.07 -0.07 -0.12 -0.03 -0.01 -0.13 -0.06 7 8 9 A A A Frequencies -- 196.8032 228.9594 250.4729 Red. masses -- 1.4857 1.6970 1.8564 Frc consts -- 0.0339 0.0524 0.0686 IR Inten -- 4.8943 55.1827 37.6203 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.36 -0.31 -0.04 0.03 0.05 -0.09 -0.09 -0.01 2 6 0.06 -0.03 -0.01 -0.02 0.06 0.00 -0.09 -0.10 -0.01 3 1 0.56 -0.07 0.01 -0.01 0.11 -0.03 -0.18 -0.21 0.06 4 1 -0.17 0.29 0.22 -0.04 0.09 0.03 -0.09 -0.11 -0.17 5 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.02 0.07 6 1 0.05 0.00 0.00 0.02 -0.03 -0.01 -0.04 0.07 0.04 7 6 -0.03 0.05 0.03 0.02 -0.02 -0.04 0.02 -0.01 0.06 8 1 -0.05 0.06 0.04 0.04 -0.02 -0.05 -0.04 -0.03 0.04 9 6 -0.05 0.02 -0.01 0.03 -0.02 0.04 0.01 0.01 -0.05 10 1 -0.11 0.04 -0.07 0.11 -0.07 0.32 -0.06 0.09 -0.46 11 6 -0.01 -0.07 -0.02 0.01 0.04 0.03 0.01 0.01 -0.03 12 1 0.01 -0.08 -0.02 -0.01 0.05 0.03 0.03 0.00 -0.03 13 1 0.07 -0.07 -0.02 -0.04 0.05 0.03 0.01 0.00 -0.02 14 1 -0.06 -0.13 -0.03 0.04 0.08 0.04 0.01 0.00 -0.02 15 8 -0.04 -0.06 -0.03 -0.04 -0.05 -0.03 0.05 0.12 0.07 16 8 0.05 -0.01 -0.01 -0.12 0.07 0.06 0.04 -0.03 0.00 17 1 0.23 -0.17 -0.22 0.49 -0.57 -0.45 0.45 -0.51 -0.27 18 8 -0.03 0.04 0.03 0.06 -0.02 -0.05 0.02 0.04 0.01 19 8 0.02 0.08 0.03 0.04 -0.03 0.01 -0.07 -0.02 -0.05 20 1 0.01 0.12 0.09 0.05 -0.03 0.12 -0.04 -0.08 -0.06 10 11 12 A A A Frequencies -- 270.7757 297.3970 338.9118 Red. masses -- 4.1125 2.7609 2.2319 Frc consts -- 0.1777 0.1439 0.1510 IR Inten -- 16.5497 3.6986 5.0153 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.21 0.02 0.33 0.17 -0.14 0.13 0.08 -0.12 2 6 0.16 0.14 0.03 0.18 -0.04 -0.05 0.09 0.03 -0.02 3 1 0.22 0.26 -0.06 0.11 -0.10 0.00 0.14 0.01 -0.01 4 1 0.21 0.08 0.21 0.34 -0.26 -0.03 0.12 -0.02 0.04 5 6 0.02 0.01 -0.05 -0.04 0.03 0.00 0.00 0.05 0.00 6 1 -0.08 -0.03 -0.02 -0.15 0.05 -0.01 0.07 0.07 -0.02 7 6 0.02 -0.02 0.00 -0.07 -0.01 -0.07 0.05 -0.01 0.10 8 1 0.08 0.09 0.09 -0.02 -0.04 -0.10 0.17 -0.03 0.06 9 6 0.03 0.00 -0.04 -0.11 -0.07 0.05 0.00 -0.10 0.15 10 1 -0.01 0.03 -0.19 -0.04 -0.14 0.44 -0.13 0.07 -0.75 11 6 0.05 -0.04 -0.04 -0.17 0.00 0.05 -0.10 0.03 -0.01 12 1 0.06 -0.04 -0.04 -0.20 0.02 0.06 -0.31 -0.03 -0.06 13 1 0.10 -0.05 -0.03 -0.26 0.02 0.05 -0.15 0.08 -0.07 14 1 0.03 -0.08 -0.06 -0.11 0.09 0.07 0.02 0.17 -0.08 15 8 0.08 0.11 0.02 0.03 0.13 0.05 -0.06 -0.02 -0.05 16 8 -0.06 0.04 0.01 0.10 -0.04 -0.05 -0.06 0.04 -0.03 17 1 0.23 -0.32 -0.15 0.22 -0.20 -0.12 -0.07 0.07 -0.04 18 8 -0.27 -0.19 0.16 0.01 0.00 -0.08 0.09 0.02 0.05 19 8 -0.01 -0.04 -0.07 0.01 0.01 0.06 0.00 -0.06 -0.06 20 1 -0.11 0.09 -0.43 0.01 0.00 0.08 0.03 -0.11 -0.02 13 14 15 A A A Frequencies -- 415.8178 435.4500 447.5325 Red. masses -- 2.7209 2.2699 1.4698 Frc consts -- 0.2772 0.2536 0.1734 IR Inten -- 2.9198 23.0262 103.4237 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.01 0.14 -0.15 -0.07 0.15 0.05 0.00 -0.04 2 6 -0.05 0.03 -0.01 -0.05 0.06 -0.04 0.02 -0.05 0.04 3 1 -0.09 0.15 -0.09 -0.12 0.13 -0.08 0.04 -0.08 0.05 4 1 -0.10 0.10 0.01 -0.16 0.21 -0.13 0.06 -0.11 0.06 5 6 0.03 -0.08 -0.08 0.13 0.01 -0.06 -0.04 -0.04 0.03 6 1 -0.04 -0.11 -0.05 0.19 0.02 -0.07 -0.07 -0.05 0.04 7 6 -0.01 -0.04 -0.10 0.04 0.05 0.00 -0.02 -0.02 -0.02 8 1 0.03 -0.14 -0.20 0.07 0.08 0.02 -0.03 -0.08 -0.07 9 6 0.04 -0.04 0.17 -0.09 -0.07 -0.06 0.04 0.01 0.04 10 1 -0.06 0.11 -0.65 -0.13 -0.09 0.08 0.04 0.04 -0.10 11 6 0.00 0.00 -0.01 -0.15 -0.02 0.02 0.05 0.01 -0.01 12 1 -0.19 -0.08 -0.07 -0.13 0.03 0.04 0.02 -0.02 -0.02 13 1 0.07 0.04 -0.08 -0.31 -0.03 0.05 0.10 0.02 -0.02 14 1 0.06 0.04 -0.12 -0.09 0.08 0.07 0.04 -0.02 -0.03 15 8 0.12 0.00 0.01 0.13 -0.07 0.00 -0.06 0.01 -0.01 16 8 0.01 -0.02 0.04 0.01 -0.03 0.07 -0.02 0.03 -0.02 17 1 0.03 -0.09 0.07 0.03 -0.07 0.08 0.02 0.02 -0.08 18 8 -0.10 0.00 -0.12 0.02 0.03 0.03 0.01 0.01 -0.06 19 8 0.00 0.10 0.13 -0.01 0.02 0.03 0.02 0.04 0.09 20 1 0.00 0.20 0.37 -0.06 -0.11 -0.69 -0.07 -0.11 -0.93 16 17 18 A A A Frequencies -- 507.8049 578.8035 663.7135 Red. masses -- 5.3301 4.1544 2.9768 Frc consts -- 0.8098 0.8200 0.7726 IR Inten -- 17.7262 1.9393 9.8893 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.14 0.10 -0.03 -0.12 0.12 -0.11 -0.21 -0.04 2 6 0.07 -0.17 0.16 0.01 -0.07 0.07 0.01 -0.04 0.10 3 1 0.10 -0.20 0.18 -0.02 -0.07 0.08 -0.11 -0.46 0.39 4 1 0.10 -0.22 0.19 -0.03 -0.02 0.02 -0.07 0.05 -0.39 5 6 0.10 -0.15 0.07 0.08 -0.07 0.01 0.13 0.19 0.16 6 1 0.20 -0.25 0.13 0.15 -0.12 0.04 0.18 0.03 0.26 7 6 0.02 -0.12 0.08 -0.12 0.11 -0.02 0.07 0.12 -0.14 8 1 -0.12 -0.18 0.05 -0.30 0.12 0.02 0.16 0.10 -0.18 9 6 0.00 -0.09 -0.15 -0.16 0.28 0.17 0.03 -0.06 0.01 10 1 0.05 -0.15 0.15 -0.22 0.31 0.01 -0.06 -0.05 -0.04 11 6 -0.05 -0.02 0.00 -0.06 -0.01 0.02 -0.01 -0.01 0.00 12 1 0.05 0.08 0.05 -0.07 -0.19 -0.05 -0.09 0.02 0.00 13 1 -0.24 -0.06 0.07 0.38 0.04 -0.08 -0.13 0.00 0.00 14 1 0.00 0.07 0.08 -0.28 -0.32 -0.06 0.08 0.11 0.00 15 8 0.17 0.07 -0.17 0.14 0.03 -0.06 -0.05 -0.03 -0.02 16 8 -0.20 0.18 -0.11 -0.05 0.06 -0.02 -0.02 0.02 -0.03 17 1 -0.16 0.02 0.03 -0.03 -0.04 0.06 -0.05 0.07 -0.02 18 8 -0.02 0.10 0.03 0.06 -0.08 -0.05 -0.11 -0.09 -0.07 19 8 -0.06 0.12 0.05 0.07 -0.15 -0.07 0.02 -0.03 0.01 20 1 -0.02 0.12 0.34 0.07 -0.14 -0.07 -0.01 0.08 0.06 19 20 21 A A A Frequencies -- 847.6584 909.6871 950.2587 Red. masses -- 2.6783 2.3405 2.1556 Frc consts -- 1.1338 1.1412 1.1468 IR Inten -- 3.2480 9.0148 39.0148 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.21 -0.51 -0.07 -0.23 0.53 -0.06 -0.10 0.00 2 6 -0.01 0.16 -0.11 0.09 -0.03 -0.06 0.04 0.04 0.00 3 1 0.06 -0.19 0.13 -0.15 0.30 -0.27 -0.09 -0.11 0.10 4 1 0.07 0.04 -0.32 -0.14 0.29 -0.11 -0.04 0.12 -0.29 5 6 0.02 0.10 0.13 0.17 -0.03 0.02 0.03 -0.02 0.00 6 1 0.23 -0.03 0.20 0.17 0.29 -0.18 -0.14 -0.18 0.13 7 6 -0.09 -0.16 0.15 -0.01 -0.06 0.13 0.07 -0.12 -0.13 8 1 -0.19 -0.36 0.00 -0.07 -0.22 -0.01 0.15 -0.02 -0.05 9 6 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.02 0.06 -0.02 10 1 0.15 0.00 0.03 0.03 0.01 0.01 0.34 0.05 -0.06 11 6 0.00 0.03 -0.01 -0.02 0.01 -0.02 -0.11 0.03 0.06 12 1 0.16 -0.01 -0.01 0.13 0.02 0.01 -0.13 -0.29 -0.07 13 1 0.16 -0.01 0.02 0.04 -0.04 0.04 0.39 0.09 -0.08 14 1 -0.14 -0.15 0.02 -0.12 -0.10 0.04 -0.37 -0.35 -0.11 15 8 0.07 -0.04 -0.06 -0.12 0.03 0.10 -0.04 0.00 0.04 16 8 0.00 -0.01 0.04 -0.01 0.03 -0.08 0.00 0.01 -0.03 17 1 -0.01 -0.02 0.07 -0.01 0.04 -0.08 0.00 0.02 -0.04 18 8 -0.03 -0.02 -0.09 -0.04 -0.01 -0.09 0.07 -0.04 0.10 19 8 0.01 0.00 0.02 0.02 -0.02 0.02 -0.06 0.09 -0.01 20 1 -0.02 0.04 -0.05 0.00 0.04 0.03 -0.01 -0.02 0.03 22 23 24 A A A Frequencies -- 976.9631 998.2142 1016.0455 Red. masses -- 1.7882 1.6285 6.8011 Frc consts -- 1.0056 0.9560 4.1367 IR Inten -- 4.7487 7.8115 3.4132 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.08 -0.03 -0.05 -0.09 0.00 0.04 0.26 -0.46 2 6 -0.04 -0.05 0.05 0.03 0.04 -0.01 -0.09 0.09 -0.06 3 1 0.08 0.01 0.01 -0.08 -0.08 0.07 0.11 -0.05 0.03 4 1 0.05 -0.17 0.28 -0.03 0.11 -0.25 0.08 -0.14 0.00 5 6 -0.04 0.05 -0.04 0.00 -0.04 0.00 -0.05 -0.09 0.02 6 1 -0.03 0.13 -0.10 -0.09 -0.19 0.11 -0.22 -0.34 0.21 7 6 0.14 -0.01 0.04 -0.06 -0.01 -0.06 0.11 0.01 -0.04 8 1 0.45 -0.08 -0.09 -0.03 0.04 -0.02 0.09 -0.03 -0.07 9 6 0.02 0.05 0.02 -0.02 -0.02 0.11 0.04 0.04 -0.03 10 1 0.08 0.06 -0.01 -0.14 0.01 -0.05 0.07 0.04 0.01 11 6 -0.12 0.02 -0.06 0.02 0.02 -0.13 -0.06 -0.03 0.02 12 1 0.41 0.09 0.03 0.58 0.36 0.09 -0.11 -0.06 0.00 13 1 0.01 -0.16 0.16 -0.28 -0.25 0.24 -0.05 0.00 -0.02 14 1 -0.43 -0.32 0.18 -0.10 -0.02 0.29 -0.06 -0.04 -0.02 15 8 0.00 0.01 -0.04 0.01 -0.01 0.04 0.08 -0.18 0.30 16 8 0.01 -0.03 0.04 -0.01 0.02 -0.04 -0.04 0.15 -0.27 17 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 -0.15 0.03 18 8 -0.05 0.01 -0.05 0.05 -0.02 0.06 -0.13 0.24 0.02 19 8 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.12 -0.19 0.03 20 1 0.00 0.03 0.02 0.01 -0.04 0.00 0.04 0.04 -0.01 25 26 27 A A A Frequencies -- 1026.0170 1066.5179 1102.1304 Red. masses -- 5.6598 2.9946 1.8633 Frc consts -- 3.5104 2.0069 1.3335 IR Inten -- 5.9993 10.6552 9.0584 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.24 -0.13 -0.02 -0.15 0.32 -0.13 -0.25 0.06 2 6 -0.10 -0.04 0.02 0.04 -0.08 0.07 0.09 0.04 0.07 3 1 0.18 0.11 -0.09 -0.08 0.03 0.00 -0.19 -0.26 0.28 4 1 0.07 -0.25 0.47 -0.07 0.07 0.09 -0.03 0.16 -0.39 5 6 -0.04 0.12 0.00 -0.07 0.19 -0.06 -0.10 -0.03 -0.12 6 1 0.11 0.37 -0.18 0.01 0.41 -0.22 -0.24 -0.24 0.04 7 6 0.03 0.06 0.10 -0.16 -0.05 -0.07 0.03 0.01 0.15 8 1 0.10 0.06 0.08 0.05 0.00 -0.05 0.50 0.07 0.10 9 6 -0.01 0.02 0.00 -0.07 -0.16 0.00 -0.07 0.00 -0.04 10 1 -0.13 0.01 0.06 0.24 -0.17 -0.08 -0.23 -0.01 0.06 11 6 0.01 0.00 0.01 0.06 0.13 0.00 0.04 0.03 0.02 12 1 -0.04 0.00 0.00 0.23 -0.10 -0.06 -0.05 -0.03 -0.01 13 1 0.00 0.02 -0.01 0.48 0.10 0.00 0.11 0.08 -0.05 14 1 0.04 0.04 -0.01 -0.14 -0.17 -0.05 0.09 0.06 -0.05 15 8 0.10 -0.16 0.17 0.09 -0.08 0.01 0.02 -0.01 0.02 16 8 -0.02 0.09 -0.17 0.00 0.02 -0.04 0.00 0.00 -0.01 17 1 0.01 -0.13 0.07 0.01 -0.07 0.07 0.01 -0.02 0.00 18 8 0.12 -0.30 -0.09 -0.01 0.08 0.06 0.00 -0.01 -0.07 19 8 -0.13 0.21 -0.02 0.03 -0.05 0.00 0.00 0.00 0.01 20 1 -0.05 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 1154.2238 1163.7939 1195.7335 Red. masses -- 2.4638 2.0131 2.2456 Frc consts -- 1.9339 1.6065 1.8917 IR Inten -- 14.8320 2.7430 15.1572 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.18 0.21 -0.03 -0.03 -0.09 0.03 -0.08 0.33 2 6 0.07 -0.02 0.05 0.00 0.03 0.03 0.07 -0.06 -0.13 3 1 -0.15 -0.06 0.08 -0.02 -0.12 0.13 -0.17 0.35 -0.40 4 1 -0.07 0.16 -0.12 0.02 -0.01 -0.10 -0.16 0.27 0.02 5 6 -0.10 0.13 -0.04 -0.01 -0.06 -0.07 -0.15 0.01 0.19 6 1 -0.19 0.29 -0.16 0.12 -0.11 -0.04 -0.28 -0.26 0.39 7 6 -0.04 -0.11 0.00 -0.11 0.16 0.08 0.04 0.09 0.02 8 1 -0.18 -0.08 0.05 -0.22 0.33 0.26 0.14 0.13 0.04 9 6 0.13 0.17 0.01 0.15 -0.09 0.00 0.04 -0.02 -0.01 10 1 0.27 0.18 -0.04 0.71 -0.10 -0.11 0.08 -0.03 0.00 11 6 -0.05 -0.16 -0.01 -0.08 -0.02 0.00 -0.03 0.01 0.00 12 1 -0.24 0.12 0.06 0.06 -0.07 -0.01 0.02 -0.04 -0.01 13 1 -0.53 -0.12 -0.01 0.02 -0.06 0.04 0.05 0.00 0.01 14 1 0.15 0.14 0.05 -0.18 -0.15 0.01 -0.07 -0.06 -0.01 15 8 0.05 -0.05 -0.02 0.00 0.02 0.02 0.07 -0.03 -0.06 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 17 1 0.01 -0.03 0.04 0.01 -0.01 0.00 -0.01 -0.06 0.10 18 8 0.01 0.02 0.01 0.00 -0.01 -0.05 -0.01 -0.02 -0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.03 0.01 -0.02 0.00 -0.01 0.02 0.00 31 32 33 A A A Frequencies -- 1289.7883 1329.2092 1365.5291 Red. masses -- 1.2465 1.3692 1.3181 Frc consts -- 1.2217 1.4253 1.4481 IR Inten -- 0.8804 3.9883 3.1799 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.05 0.00 0.05 0.07 0.07 0.04 0.09 -0.23 2 6 -0.02 -0.03 -0.01 -0.03 -0.04 -0.02 -0.01 0.02 0.03 3 1 0.04 0.08 -0.08 0.09 0.04 -0.07 0.05 0.12 -0.04 4 1 -0.02 -0.01 0.07 -0.01 -0.05 0.12 -0.02 0.03 -0.24 5 6 0.02 0.00 0.00 0.06 0.08 -0.02 0.05 -0.09 0.09 6 1 0.38 -0.22 0.13 -0.02 -0.27 0.23 -0.47 0.51 -0.27 7 6 -0.11 0.01 0.00 -0.01 -0.12 -0.01 -0.01 0.00 -0.02 8 1 0.67 -0.12 -0.26 0.08 0.63 0.60 0.29 0.23 0.12 9 6 -0.04 0.04 -0.01 -0.03 0.01 0.02 -0.07 0.01 0.01 10 1 0.39 0.03 -0.06 0.02 0.02 -0.02 0.28 0.00 -0.04 11 6 0.02 -0.05 0.00 0.02 0.00 -0.01 0.01 -0.02 -0.01 12 1 -0.04 0.10 0.04 -0.03 0.03 0.00 0.05 0.10 0.05 13 1 -0.09 0.01 -0.06 -0.04 -0.01 0.01 0.05 0.02 -0.06 14 1 0.14 0.11 0.01 0.01 0.01 0.04 0.10 0.10 0.02 15 8 -0.01 0.02 0.02 -0.01 0.00 0.01 0.02 -0.01 -0.03 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 17 1 0.00 -0.02 0.04 -0.01 0.05 -0.07 -0.01 0.05 -0.07 18 8 0.01 0.00 0.02 -0.01 0.02 -0.05 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 -0.02 0.00 -0.04 0.10 -0.02 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1374.5026 1401.4040 1407.6634 Red. masses -- 1.2836 1.2611 1.1955 Frc consts -- 1.4288 1.4593 1.3958 IR Inten -- 7.1102 4.4675 74.6289 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.06 -0.14 -0.06 -0.08 0.10 0.03 0.01 -0.12 2 6 0.03 0.02 0.02 0.01 0.02 -0.02 0.02 -0.02 0.02 3 1 -0.10 0.07 -0.02 -0.05 -0.10 0.06 -0.09 0.10 -0.06 4 1 0.00 0.05 -0.14 0.05 -0.04 0.11 -0.07 0.10 -0.09 5 6 -0.10 -0.07 0.05 -0.03 0.00 -0.01 -0.07 -0.01 0.01 6 1 0.67 0.23 -0.22 0.12 -0.05 0.01 0.36 0.02 -0.04 7 6 0.03 -0.04 -0.05 0.08 -0.01 -0.01 0.03 0.00 -0.01 8 1 0.12 0.27 0.19 -0.22 0.01 0.06 -0.06 0.02 0.02 9 6 0.02 0.01 0.00 -0.06 0.00 0.02 -0.01 0.00 0.00 10 1 -0.16 0.01 0.02 0.21 0.00 -0.05 -0.01 0.00 0.00 11 6 0.01 0.02 0.00 -0.08 -0.06 0.01 -0.02 -0.01 0.00 12 1 -0.07 -0.06 -0.04 0.40 0.29 0.18 0.11 0.06 0.04 13 1 -0.07 -0.03 0.06 0.38 0.15 -0.28 0.10 0.04 -0.07 14 1 -0.07 -0.08 0.01 0.27 0.34 -0.09 0.06 0.08 -0.03 15 8 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.05 0.01 0.04 16 8 0.01 0.02 -0.01 0.01 0.01 0.00 -0.03 -0.04 0.01 17 1 0.03 -0.24 0.34 0.02 -0.16 0.24 -0.06 0.48 -0.71 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.03 0.07 -0.01 -0.01 0.03 -0.01 -0.04 0.09 0.00 37 38 39 A A A Frequencies -- 1424.5057 1431.7366 1445.9599 Red. masses -- 1.3951 1.6148 1.1107 Frc consts -- 1.6679 1.9503 1.3682 IR Inten -- 10.7304 3.1706 46.5512 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.21 -0.38 -0.10 -0.07 0.26 -0.03 -0.04 -0.01 2 6 -0.01 -0.08 0.10 -0.01 0.05 -0.06 0.00 0.01 0.00 3 1 0.05 0.41 -0.25 0.11 -0.23 0.13 0.00 0.01 0.00 4 1 -0.18 0.16 -0.39 0.12 -0.14 0.16 0.04 -0.05 0.00 5 6 0.03 0.04 -0.05 0.02 -0.03 0.04 0.01 0.00 -0.01 6 1 -0.06 -0.14 0.08 -0.05 0.15 -0.07 -0.06 -0.02 0.01 7 6 -0.04 0.00 0.01 -0.12 -0.02 -0.02 0.00 0.02 0.00 8 1 -0.02 -0.06 -0.03 0.35 0.13 0.03 -0.03 -0.07 -0.07 9 6 0.07 0.00 -0.01 0.14 0.01 -0.02 -0.01 0.00 0.00 10 1 -0.28 0.01 0.05 -0.48 0.02 0.07 0.04 0.00 -0.01 11 6 -0.06 -0.01 0.02 -0.09 -0.01 0.04 0.01 0.00 0.00 12 1 0.24 -0.01 0.05 0.35 -0.09 0.04 -0.06 0.02 0.00 13 1 0.12 0.06 -0.09 0.07 0.08 -0.09 -0.01 0.00 0.01 14 1 0.07 0.09 -0.18 0.08 0.07 -0.34 -0.03 -0.02 0.05 15 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.12 0.18 -0.01 0.07 -0.11 0.00 -0.03 0.04 18 8 0.01 0.00 0.00 0.01 0.01 0.01 0.05 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.01 20 1 -0.02 0.04 -0.01 -0.04 0.08 -0.01 -0.40 0.89 -0.09 40 41 42 A A A Frequencies -- 1482.6701 1488.3100 1491.2486 Red. masses -- 1.1112 1.0494 1.0421 Frc consts -- 1.4393 1.3696 1.3653 IR Inten -- 5.9464 4.5035 9.5593 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.05 -0.01 -0.01 -0.02 0.37 0.50 0.18 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 3 1 0.08 0.01 -0.01 -0.04 0.00 0.00 0.09 -0.37 0.22 4 1 0.02 -0.03 -0.05 0.00 0.00 0.03 -0.36 0.48 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.05 -0.07 7 6 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 1 0.07 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.06 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 -0.21 0.00 0.02 0.08 0.02 0.00 -0.01 0.00 0.01 11 6 -0.03 -0.03 -0.04 -0.04 0.02 -0.03 0.00 0.00 0.00 12 1 -0.37 0.27 0.05 0.07 -0.49 -0.19 0.00 0.00 0.00 13 1 0.52 -0.06 -0.02 0.20 -0.41 0.50 0.02 -0.01 0.01 14 1 -0.06 0.15 0.64 0.27 0.41 0.03 0.00 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 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 -0.03 0.00 -0.01 0.02 0.00 -0.03 0.07 -0.01 43 44 45 A A A Frequencies -- 1505.5787 2986.6819 3012.2924 Red. masses -- 1.0661 1.0561 1.0803 Frc consts -- 1.4238 5.5505 5.7757 IR Inten -- 1.6125 23.1881 6.9962 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.44 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.69 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 4 1 0.09 -0.18 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.09 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.14 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.06 8 1 -0.06 -0.03 -0.01 0.00 0.02 -0.03 0.14 -0.63 0.74 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.02 0.03 -0.06 0.00 0.00 0.00 12 1 0.02 -0.04 -0.01 -0.10 -0.33 0.88 -0.01 -0.01 0.03 13 1 -0.04 -0.02 0.03 -0.01 -0.16 -0.15 0.00 0.00 0.00 14 1 0.02 0.01 -0.04 -0.16 0.13 -0.06 -0.01 0.01 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3038.8464 3069.6840 3084.2709 Red. masses -- 1.0848 1.0352 1.0744 Frc consts -- 5.9023 5.7473 6.0215 IR Inten -- 30.9735 12.5380 15.2183 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 0.00 -0.46 0.33 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 3 1 0.00 -0.02 -0.02 -0.01 -0.33 -0.46 0.00 0.00 0.00 4 1 -0.05 -0.03 0.00 0.48 0.34 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.55 0.81 0.00 0.03 0.04 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.11 0.12 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.07 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.10 0.25 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.58 0.44 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.39 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 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 -- 3132.6628 3149.1219 3153.5295 Red. masses -- 1.1024 1.1023 1.1031 Frc consts -- 6.3743 6.4408 6.4636 IR Inten -- 9.5410 15.4007 9.7473 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 0.62 -0.45 0.00 -0.24 0.15 -0.01 2 6 0.00 0.00 0.00 -0.09 0.01 0.01 -0.02 -0.07 -0.05 3 1 0.00 0.00 0.00 -0.02 -0.07 -0.10 0.01 0.46 0.67 4 1 0.01 0.01 0.00 0.50 0.37 -0.01 0.41 0.28 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 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 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.13 0.03 0.00 0.03 0.01 0.00 -0.02 0.00 11 6 -0.04 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.50 -0.41 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.57 -0.45 0.14 -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 -- 3192.8811 3772.5077 3831.7223 Red. masses -- 1.0887 1.0678 1.0685 Frc consts -- 6.5389 8.9536 9.2428 IR Inten -- 15.7926 57.5639 44.0715 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 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 0.01 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.97 0.17 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 17 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.80 0.50 0.33 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.93 -0.35 0.13 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 870.052861586.686051829.77901 X 0.99970 0.00604 -0.02358 Y -0.00757 0.99781 -0.06569 Z 0.02314 0.06584 0.99756 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09955 0.05459 0.04734 Rotational constants (GHZ): 2.07429 1.13743 0.98632 Zero-point vibrational energy 427991.6 (Joules/Mol) 102.29245 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.06 89.63 125.07 181.36 209.54 (Kelvin) 265.30 283.16 329.42 360.37 389.59 427.89 487.62 598.27 626.51 643.90 730.62 832.77 954.93 1219.59 1308.84 1367.21 1405.63 1436.21 1461.86 1476.21 1534.48 1585.72 1660.67 1674.44 1720.39 1855.72 1912.43 1964.69 1977.60 2016.31 2025.31 2049.54 2059.95 2080.41 2133.23 2141.34 2145.57 2166.19 4297.16 4334.01 4372.22 4416.59 4437.57 4507.20 4530.88 4537.22 4593.84 5427.79 5512.99 Zero-point correction= 0.163013 (Hartree/Particle) Thermal correction to Energy= 0.174867 Thermal correction to Enthalpy= 0.175811 Thermal correction to Gibbs Free Energy= 0.124642 Sum of electronic and zero-point Energies= -497.673274 Sum of electronic and thermal Energies= -497.661421 Sum of electronic and thermal Enthalpies= -497.660477 Sum of electronic and thermal Free Energies= -497.711646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.731 40.952 107.694 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.314 Vibrational 107.953 34.990 36.388 Vibration 1 0.595 1.979 4.927 Vibration 2 0.597 1.972 4.383 Vibration 3 0.601 1.958 3.728 Vibration 4 0.611 1.927 3.005 Vibration 5 0.617 1.907 2.728 Vibration 6 0.631 1.861 2.283 Vibration 7 0.636 1.844 2.163 Vibration 8 0.652 1.797 1.887 Vibration 9 0.663 1.762 1.727 Vibration 10 0.674 1.727 1.591 Vibration 11 0.691 1.679 1.432 Vibration 12 0.719 1.598 1.217 Vibration 13 0.779 1.436 0.906 Vibration 14 0.796 1.393 0.841 Vibration 15 0.807 1.366 0.803 Vibration 16 0.863 1.233 0.639 Vibration 17 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.466337D-57 -57.331300 -132.010197 Total V=0 0.446163D+18 17.649494 40.639461 Vib (Bot) 0.664252D-71 -71.177667 -163.892635 Vib (Bot) 1 0.437102D+01 0.640583 1.474997 Vib (Bot) 2 0.331401D+01 0.520353 1.198158 Vib (Bot) 3 0.236643D+01 0.374093 0.861382 Vib (Bot) 4 0.161886D+01 0.209210 0.481723 Vib (Bot) 5 0.139401D+01 0.144265 0.332184 Vib (Bot) 6 0.108760D+01 0.036468 0.083971 Vib (Bot) 7 0.101440D+01 0.006210 0.014298 Vib (Bot) 8 0.860624D+00 -0.065187 -0.150098 Vib (Bot) 9 0.779038D+00 -0.108441 -0.249695 Vib (Bot) 10 0.713450D+00 -0.146636 -0.337643 Vib (Bot) 11 0.640405D+00 -0.193545 -0.445655 Vib (Bot) 12 0.548263D+00 -0.261011 -0.601001 Vib (Bot) 13 0.423621D+00 -0.373023 -0.858917 Vib (Bot) 14 0.398428D+00 -0.399650 -0.920228 Vib (Bot) 15 0.383950D+00 -0.415725 -0.957242 Vib (Bot) 16 0.321405D+00 -0.492947 -1.135052 Vib (Bot) 17 0.263586D+00 -0.579077 -1.333374 Vib (V=0) 0.635516D+04 3.803127 8.757023 Vib (V=0) 1 0.489953D+01 0.690154 1.589138 Vib (V=0) 2 0.385151D+01 0.585631 1.348466 Vib (V=0) 3 0.291867D+01 0.465186 1.071129 Vib (V=0) 4 0.219432D+01 0.341299 0.785871 Vib (V=0) 5 0.198097D+01 0.296877 0.683585 Vib (V=0) 6 0.169702D+01 0.229688 0.528877 Vib (V=0) 7 0.163093D+01 0.212436 0.489152 Vib (V=0) 8 0.149533D+01 0.174736 0.402344 Vib (V=0) 9 0.142569D+01 0.154025 0.354655 Vib (V=0) 10 0.137121D+01 0.137105 0.315695 Vib (V=0) 11 0.131248D+01 0.118092 0.271916 Vib (V=0) 12 0.124202D+01 0.094128 0.216738 Vib (V=0) 13 0.115533D+01 0.062705 0.144384 Vib (V=0) 14 0.113933D+01 0.056650 0.130442 Vib (V=0) 15 0.113041D+01 0.053236 0.122581 Vib (V=0) 16 0.109439D+01 0.039173 0.090199 Vib (V=0) 17 0.106522D+01 0.027441 0.063185 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.568937D+06 5.755064 13.251525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001833 0.000000120 0.000001957 2 6 0.000001001 -0.000001803 -0.000001226 3 1 0.000000698 -0.000000767 0.000001236 4 1 -0.000001902 -0.000001594 -0.000001282 5 6 -0.000014792 -0.000010381 -0.000001304 6 1 0.000001758 0.000002190 0.000000140 7 6 -0.000001070 -0.000015963 -0.000013072 8 1 0.000000796 0.000002098 -0.000001327 9 6 0.000006372 0.000006976 0.000004503 10 1 -0.000001178 -0.000000477 -0.000001486 11 6 -0.000001691 0.000000286 0.000004616 12 1 -0.000001323 0.000002934 -0.000000597 13 1 0.000001525 0.000002519 -0.000000052 14 1 0.000000773 0.000001774 0.000000403 15 8 0.000005142 0.000004181 0.000002393 16 8 -0.000000981 0.000002681 -0.000006420 17 1 -0.000000908 -0.000002155 -0.000000143 18 8 0.000010292 0.000018761 0.000009714 19 8 -0.000005714 -0.000014204 0.000002063 20 1 0.000003034 0.000002825 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018761 RMS 0.000005578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014247 RMS 0.000003108 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 --- 0.00025 0.00077 0.00168 0.00574 0.00633 Eigenvalues --- 0.00662 0.01067 0.01411 0.02713 0.04104 Eigenvalues --- 0.04260 0.04433 0.04544 0.05534 0.05677 Eigenvalues --- 0.05804 0.06287 0.06649 0.07532 0.11009 Eigenvalues --- 0.11988 0.12444 0.13256 0.13567 0.14115 Eigenvalues --- 0.14811 0.16501 0.17153 0.18020 0.18882 Eigenvalues --- 0.19781 0.20140 0.21395 0.25943 0.28139 Eigenvalues --- 0.29184 0.30372 0.30888 0.31648 0.32524 Eigenvalues --- 0.33261 0.33682 0.34168 0.34308 0.34530 Eigenvalues --- 0.34583 0.35057 0.35114 0.36020 0.36085 Eigenvalues --- 0.42579 0.45587 0.51086 0.52643 Angle between quadratic step and forces= 83.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034109 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 0.00000 0.00000 0.00000 0.00000 2.05718 R2 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R3 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R4 2.86476 0.00000 0.00000 0.00000 0.00000 2.86476 R5 2.06888 0.00000 0.00000 -0.00001 -0.00001 2.06887 R6 2.89564 -0.00001 0.00000 -0.00003 -0.00003 2.89561 R7 2.70208 0.00001 0.00000 0.00004 0.00004 2.70213 R8 2.07273 0.00000 0.00000 0.00001 0.00001 2.07274 R9 2.80566 -0.00001 0.00000 -0.00004 -0.00004 2.80562 R10 2.70653 0.00001 0.00000 0.00006 0.00006 2.70660 R11 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 R12 2.80038 0.00000 0.00000 0.00000 0.00000 2.80038 R13 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 R14 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 R15 2.05819 0.00000 0.00000 0.00001 0.00001 2.05820 R16 2.69522 0.00001 0.00000 0.00002 0.00002 2.69524 R17 1.81879 0.00000 0.00000 0.00000 0.00000 1.81879 R18 2.69028 -0.00001 0.00000 -0.00006 -0.00006 2.69022 R19 1.82592 0.00000 0.00000 0.00000 0.00000 1.82592 A1 1.88592 0.00000 0.00000 -0.00002 -0.00002 1.88589 A2 1.89810 0.00000 0.00000 0.00001 0.00001 1.89811 A3 1.91805 0.00000 0.00000 0.00001 0.00001 1.91805 A4 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A5 1.92670 0.00000 0.00000 -0.00001 -0.00001 1.92670 A6 1.92730 0.00000 0.00000 0.00002 0.00002 1.92732 A7 1.93296 0.00000 0.00000 0.00003 0.00003 1.93299 A8 1.98124 0.00000 0.00000 0.00002 0.00002 1.98126 A9 1.82541 0.00000 0.00000 0.00001 0.00001 1.82542 A10 1.89617 0.00000 0.00000 0.00003 0.00003 1.89620 A11 1.89091 0.00000 0.00000 -0.00003 -0.00003 1.89088 A12 1.93489 -0.00001 0.00000 -0.00006 -0.00006 1.93483 A13 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A14 1.96588 0.00000 0.00000 0.00003 0.00003 1.96591 A15 1.93017 0.00000 0.00000 -0.00004 -0.00004 1.93013 A16 1.92452 0.00000 0.00000 0.00002 0.00002 1.92453 A17 1.86039 0.00000 0.00000 -0.00003 -0.00003 1.86036 A18 1.88390 0.00000 0.00000 0.00002 0.00002 1.88392 A19 2.07338 0.00000 0.00000 -0.00003 -0.00003 2.07335 A20 2.10789 0.00000 0.00000 0.00003 0.00003 2.10792 A21 2.08950 0.00000 0.00000 -0.00005 -0.00005 2.08946 A22 1.93836 0.00000 0.00000 0.00000 0.00000 1.93836 A23 1.93840 0.00000 0.00000 0.00000 0.00000 1.93840 A24 1.94875 0.00000 0.00000 -0.00001 -0.00001 1.94874 A25 1.86512 0.00000 0.00000 0.00004 0.00004 1.86517 A26 1.86974 0.00000 0.00000 -0.00005 -0.00005 1.86969 A27 1.90013 0.00000 0.00000 0.00001 0.00001 1.90015 A28 1.89524 0.00000 0.00000 -0.00001 -0.00001 1.89523 A29 1.76341 0.00000 0.00000 -0.00002 -0.00002 1.76340 A30 1.90780 0.00000 0.00000 0.00001 0.00001 1.90781 A31 1.78428 0.00001 0.00000 0.00003 0.00003 1.78432 D1 -1.09691 0.00000 0.00000 -0.00045 -0.00045 -1.09735 D2 1.04156 0.00000 0.00000 -0.00038 -0.00038 1.04118 D3 -3.13035 0.00000 0.00000 -0.00043 -0.00043 -3.13078 D4 3.10777 0.00000 0.00000 -0.00042 -0.00042 3.10735 D5 -1.03695 0.00000 0.00000 -0.00035 -0.00035 -1.03730 D6 1.07432 0.00000 0.00000 -0.00040 -0.00040 1.07392 D7 0.99705 0.00000 0.00000 -0.00042 -0.00042 0.99663 D8 3.13552 0.00000 0.00000 -0.00035 -0.00035 3.13516 D9 -1.03639 0.00000 0.00000 -0.00041 -0.00041 -1.03680 D10 2.98450 0.00000 0.00000 -0.00006 -0.00006 2.98444 D11 -1.16127 0.00000 0.00000 -0.00002 -0.00002 -1.16128 D12 0.94839 0.00000 0.00000 0.00000 0.00000 0.94839 D13 -1.14002 0.00000 0.00000 0.00001 0.00001 -1.14001 D14 0.99740 0.00000 0.00000 0.00005 0.00005 0.99745 D15 3.10706 0.00000 0.00000 0.00006 0.00006 3.10713 D16 0.93595 0.00000 0.00000 -0.00004 -0.00004 0.93591 D17 3.07337 0.00000 0.00000 0.00000 0.00000 3.07337 D18 -1.10016 0.00000 0.00000 0.00001 0.00001 -1.10014 D19 2.95404 0.00000 0.00000 0.00001 0.00001 2.95405 D20 0.89172 0.00000 0.00000 -0.00001 -0.00001 0.89171 D21 -1.18742 0.00000 0.00000 0.00000 0.00000 -1.18741 D22 -0.16127 0.00000 0.00000 -0.00032 -0.00032 -0.16159 D23 -3.13372 0.00000 0.00000 -0.00004 -0.00004 -3.13376 D24 1.96015 0.00000 0.00000 -0.00029 -0.00029 1.95987 D25 -1.01230 0.00000 0.00000 -0.00001 -0.00001 -1.01230 D26 -2.29719 0.00000 0.00000 -0.00030 -0.00030 -2.29748 D27 1.01354 0.00000 0.00000 -0.00002 -0.00002 1.01353 D28 1.51049 0.00000 0.00000 0.00016 0.00016 1.51065 D29 -0.54766 0.00000 0.00000 0.00020 0.00020 -0.54746 D30 -2.61499 0.00000 0.00000 0.00018 0.00018 -2.61481 D31 1.39347 0.00000 0.00000 0.00093 0.00093 1.39441 D32 -0.67958 0.00000 0.00000 0.00088 0.00088 -0.67870 D33 -2.80402 0.00000 0.00000 0.00087 0.00087 -2.80316 D34 -1.57743 0.00000 0.00000 0.00122 0.00122 -1.57621 D35 2.63271 0.00000 0.00000 0.00116 0.00116 2.63386 D36 0.50826 0.00000 0.00000 0.00115 0.00115 0.50941 D37 -1.92532 0.00000 0.00000 -0.00006 -0.00006 -1.92538 D38 -1.28811 0.00000 0.00000 -0.00013 -0.00013 -1.28824 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-4.954005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.516 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5323 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4299 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4847 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4322 -DE/DX = 0.0 ! ! R11 R(9,10) 1.082 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4819 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0985 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9625 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4236 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9662 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0552 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7529 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8961 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2655 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.392 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4264 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7505 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.5167 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.5882 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6424 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.3411 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.8609 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6444 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6366 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.5907 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2667 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.5922 -DE/DX = 0.0 ! ! A18 A(9,7,18) 107.9394 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.7958 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.7731 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.7197 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0596 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.062 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6553 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.8638 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.1283 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.8697 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.5894 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0361 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.3088 -DE/DX = 0.0 ! ! A31 A(18,19,20) 102.2318 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.8482 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.6769 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.3559 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.0618 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.4131 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 61.5541 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.1267 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.6518 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.381 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 170.9991 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -66.5356 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 54.3389 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -65.3182 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 57.1471 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 178.0216 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 53.626 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 176.0912 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -63.0343 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 169.2542 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 51.0916 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -68.0341 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -9.2398 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -179.5488 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 112.3085 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -58.0004 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -131.6192 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 58.0719 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 86.5447 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -31.3787 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -149.8278 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 79.8401 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -38.937 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -160.6586 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -90.38 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 150.8429 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 29.1213 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -110.3126 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 14 hours 33 minutes 29.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 17:01:30 2017.