Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168352/Gau-80948.inp" -scrdir="/scratch/8168352/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 80971. 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-p077.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 0.63548 2.66725 1.2626 6 1.07609 2.21208 0.36795 1 0.56523 2.61845 -0.51179 1 2.13103 2.49573 0.31421 6 0.95588 0.68728 0.42346 1 1.52675 0.29044 1.27015 6 -0.51853 0.24987 0.57284 1 -0.92843 0.78207 1.44699 6 -1.36937 0.4872 -0.62808 1 -0.88257 0.64713 -1.58594 6 -2.85787 0.55905 -0.52975 1 -3.20301 1.59722 -0.37465 1 -3.24044 -0.02931 0.31396 1 -3.34568 0.20753 -1.44739 8 1.56528 0.20373 -0.78207 8 2.21348 -1.06745 -0.52602 1 1.44234 -1.67613 -0.51953 8 -0.67079 -1.11383 1.09276 8 -0.27267 -2.09095 0.09045 1 -1.10031 -2.22529 -0.40817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5305 estimate D2E/DX2 ! ! R5 R(5,6) 1.0956 estimate D2E/DX2 ! ! R6 R(5,7) 1.5452 estimate D2E/DX2 ! ! R7 R(5,15) 1.4347 estimate D2E/DX2 ! ! R8 R(7,8) 1.1024 estimate D2E/DX2 ! ! R9 R(7,9) 1.4908 estimate D2E/DX2 ! ! R10 R(7,18) 1.4674 estimate D2E/DX2 ! ! R11 R(9,10) 1.0863 estimate D2E/DX2 ! ! R12 R(9,11) 1.4935 estimate D2E/DX2 ! ! R13 R(11,12) 1.105 estimate D2E/DX2 ! ! R14 R(11,13) 1.0974 estimate D2E/DX2 ! ! R15 R(11,14) 1.0971 estimate D2E/DX2 ! ! R16 R(15,16) 1.4497 estimate D2E/DX2 ! ! R17 R(16,17) 0.9824 estimate D2E/DX2 ! ! R18 R(18,19) 1.4553 estimate D2E/DX2 ! ! R19 R(19,20) 0.9755 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2964 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.669 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.64 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3084 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2266 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.628 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3629 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.1291 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.7796 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.6603 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.8164 estimate D2E/DX2 ! ! A12 A(7,5,15) 113.0242 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.1447 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.9389 estimate D2E/DX2 ! ! A15 A(5,7,18) 113.3503 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.4682 estimate D2E/DX2 ! ! A17 A(8,7,18) 97.418 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.9719 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.5539 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.564 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.8421 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4538 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.8556 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.8804 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.6732 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.2343 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.4373 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.6965 estimate D2E/DX2 ! ! A29 A(15,16,17) 101.1549 estimate D2E/DX2 ! ! A30 A(7,18,19) 110.5833 estimate D2E/DX2 ! ! A31 A(18,19,20) 102.2623 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.3483 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 57.27 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -179.7096 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.2417 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.1399 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 59.8805 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.4859 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 177.1042 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -59.8754 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -53.5751 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 69.5886 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -159.8559 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 68.0427 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -168.7936 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -38.2381 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -172.3261 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -49.1624 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 81.3931 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 146.2366 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 28.1618 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -91.9535 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 18.3248 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -159.37 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 139.6956 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -37.9993 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -112.8954 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 69.4098 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -71.2055 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 176.4607 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 60.8162 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 91.6846 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -27.6407 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -149.5309 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -85.9811 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 154.6936 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 32.8034 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 77.7915 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -87.5089 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 0.635476 2.667249 1.262597 2 6 0 1.076091 2.212078 0.367951 3 1 0 0.565228 2.618447 -0.511793 4 1 0 2.131034 2.495734 0.314206 5 6 0 0.955882 0.687282 0.423455 6 1 0 1.526754 0.290443 1.270154 7 6 0 -0.518529 0.249874 0.572842 8 1 0 -0.928428 0.782073 1.446993 9 6 0 -1.369374 0.487201 -0.628079 10 1 0 -0.882571 0.647126 -1.585937 11 6 0 -2.857872 0.559052 -0.529745 12 1 0 -3.203008 1.597220 -0.374645 13 1 0 -3.240444 -0.029312 0.313963 14 1 0 -3.345681 0.207531 -1.447392 15 8 0 1.565275 0.203730 -0.782069 16 8 0 2.213484 -1.067453 -0.526016 17 1 0 1.442342 -1.676128 -0.519526 18 8 0 -0.670792 -1.113825 1.092763 19 8 0 -0.272665 -2.090954 0.090448 20 1 0 -1.100312 -2.225288 -0.408171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096227 0.000000 3 H 1.776450 1.095475 0.000000 4 H 1.779201 1.093734 1.774565 0.000000 5 C 2.174187 1.530534 2.180985 2.159494 0.000000 6 H 2.538433 2.170195 3.085364 2.478366 1.095571 7 C 2.766079 2.536738 2.821542 3.482953 1.545163 8 H 2.456356 2.688372 3.072478 3.685125 2.146448 9 C 3.513786 3.153978 2.880697 4.144269 2.559799 10 H 3.807822 3.178539 2.671332 4.013690 2.723817 11 C 4.456508 4.360552 3.994877 5.417765 3.933161 12 H 4.308072 4.386364 3.906574 5.452875 4.331434 13 H 4.816026 4.864074 4.709102 5.935371 4.258479 14 H 5.407760 5.183218 4.688611 6.191406 4.715260 15 O 3.333783 2.365440 2.627547 2.602918 1.434737 16 O 4.431393 3.584433 4.037674 3.661840 2.358422 17 H 4.763604 4.004985 4.383237 4.309738 2.590669 18 O 4.003961 3.826040 4.246434 4.635223 2.517544 19 O 4.983889 4.517990 4.821122 5.183198 3.055948 20 H 5.453563 5.002930 5.123137 5.766409 3.660956 6 7 8 9 10 6 H 0.000000 7 C 2.161266 0.000000 8 H 2.510158 1.102449 0.000000 9 C 3.468366 1.490796 2.141800 0.000000 10 H 3.753575 2.225008 3.036277 1.086299 0.000000 11 C 4.747287 2.604576 2.771279 1.493472 2.241676 12 H 5.175295 3.149524 3.025978 2.158375 2.784661 13 H 4.872650 2.748415 2.699541 2.157575 3.102701 14 H 5.579655 3.475043 3.814535 2.157609 2.505863 15 O 2.054415 2.485991 3.394371 2.952327 2.614336 16 O 2.354083 3.225947 4.145494 3.906947 3.694424 17 H 2.660354 2.957662 3.940875 3.549299 3.455425 18 O 2.613933 1.467371 1.945838 2.452060 3.212667 19 O 3.209465 2.402630 3.244152 2.892393 3.267925 20 H 4.005890 2.725305 3.537711 2.734657 3.112122 11 12 13 14 15 11 C 0.000000 12 H 1.104974 0.000000 13 H 1.097441 1.766689 0.000000 14 H 1.097087 1.761357 1.780320 0.000000 15 O 4.444564 4.984409 4.934626 4.955821 0.000000 16 O 5.325804 6.038359 5.615036 5.777442 1.449705 17 H 4.846439 5.684635 5.033408 5.228219 1.902080 18 O 3.195993 3.989382 2.895826 3.918342 3.201709 19 O 3.753727 4.733482 3.620503 4.134176 3.066738 20 H 3.294897 4.362800 3.150231 3.469909 3.625642 16 17 18 19 20 16 O 0.000000 17 H 0.982439 0.000000 18 O 3.307816 2.716799 0.000000 19 O 2.758354 1.866922 1.455308 0.000000 20 H 3.512223 2.603664 1.916413 0.975534 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 0.635476 2.667249 1.262597 2 6 0 1.076091 2.212078 0.367951 3 1 0 0.565228 2.618447 -0.511793 4 1 0 2.131034 2.495734 0.314206 5 6 0 0.955882 0.687282 0.423455 6 1 0 1.526754 0.290443 1.270154 7 6 0 -0.518529 0.249874 0.572842 8 1 0 -0.928428 0.782073 1.446993 9 6 0 -1.369374 0.487201 -0.628079 10 1 0 -0.882571 0.647126 -1.585937 11 6 0 -2.857872 0.559052 -0.529745 12 1 0 -3.203008 1.597220 -0.374645 13 1 0 -3.240444 -0.029312 0.313963 14 1 0 -3.345681 0.207531 -1.447392 15 8 0 1.565275 0.203730 -0.782069 16 8 0 2.213484 -1.067453 -0.526016 17 1 0 1.442342 -1.676128 -0.519526 18 8 0 -0.670792 -1.113825 1.092763 19 8 0 -0.272665 -2.090954 0.090448 20 1 0 -1.100312 -2.225288 -0.408171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583229 1.3325160 0.9511288 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 505.9686831593 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 = 505.9568859140 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) = -497.833964580 A.U. after 16 cycles NFock= 16 Conv=0.92D-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 -- -19.33064 -19.32998 -19.30472 -19.29009 -10.36027 Alpha occ. eigenvalues -- -10.34976 -10.31686 -10.30019 -10.28961 -1.23604 Alpha occ. eigenvalues -- -1.20772 -1.03658 -1.00093 -0.90089 -0.85595 Alpha occ. eigenvalues -- -0.79275 -0.72212 -0.68779 -0.62222 -0.61825 Alpha occ. eigenvalues -- -0.58609 -0.57381 -0.57055 -0.53102 -0.52051 Alpha occ. eigenvalues -- -0.51117 -0.49420 -0.49209 -0.47832 -0.46763 Alpha occ. eigenvalues -- -0.45492 -0.43446 -0.40440 -0.39167 -0.36979 Alpha occ. eigenvalues -- -0.35016 -0.30188 Alpha virt. eigenvalues -- 0.02349 0.03183 0.03842 0.03869 0.05079 Alpha virt. eigenvalues -- 0.05329 0.05553 0.05749 0.06836 0.07644 Alpha virt. eigenvalues -- 0.07868 0.08088 0.09811 0.10407 0.10826 Alpha virt. eigenvalues -- 0.10984 0.11363 0.11798 0.11978 0.12632 Alpha virt. eigenvalues -- 0.13064 0.13722 0.14078 0.14722 0.14883 Alpha virt. eigenvalues -- 0.15449 0.15749 0.16072 0.16652 0.16928 Alpha virt. eigenvalues -- 0.17534 0.18821 0.19273 0.20135 0.20421 Alpha virt. eigenvalues -- 0.20803 0.21321 0.21726 0.22079 0.22820 Alpha virt. eigenvalues -- 0.23020 0.24102 0.24701 0.24860 0.25791 Alpha virt. eigenvalues -- 0.25901 0.26079 0.26828 0.27283 0.27768 Alpha virt. eigenvalues -- 0.28250 0.28819 0.29902 0.30070 0.30623 Alpha virt. eigenvalues -- 0.31196 0.31347 0.31698 0.32132 0.32682 Alpha virt. eigenvalues -- 0.32889 0.33429 0.34052 0.34478 0.35053 Alpha virt. eigenvalues -- 0.35329 0.36430 0.36760 0.37379 0.37784 Alpha virt. eigenvalues -- 0.38312 0.38626 0.39136 0.39466 0.39975 Alpha virt. eigenvalues -- 0.40434 0.40694 0.41269 0.41952 0.42116 Alpha virt. eigenvalues -- 0.42675 0.42944 0.43395 0.44105 0.44722 Alpha virt. eigenvalues -- 0.45192 0.45299 0.45998 0.46239 0.46636 Alpha virt. eigenvalues -- 0.47281 0.47358 0.48891 0.49117 0.49458 Alpha virt. eigenvalues -- 0.50020 0.50530 0.50753 0.51395 0.51468 Alpha virt. eigenvalues -- 0.52933 0.53617 0.53727 0.54627 0.54733 Alpha virt. eigenvalues -- 0.55679 0.56217 0.56586 0.57008 0.57139 Alpha virt. eigenvalues -- 0.57502 0.58194 0.59439 0.59749 0.60245 Alpha virt. eigenvalues -- 0.60735 0.62135 0.63146 0.63534 0.64255 Alpha virt. eigenvalues -- 0.64638 0.65974 0.66276 0.67216 0.67647 Alpha virt. eigenvalues -- 0.69147 0.69775 0.70713 0.72539 0.73120 Alpha virt. eigenvalues -- 0.73452 0.74674 0.75108 0.75345 0.75985 Alpha virt. eigenvalues -- 0.77391 0.78496 0.78577 0.79128 0.79225 Alpha virt. eigenvalues -- 0.79703 0.80600 0.81427 0.82276 0.82290 Alpha virt. eigenvalues -- 0.83132 0.84051 0.84955 0.85024 0.85558 Alpha virt. eigenvalues -- 0.86083 0.87086 0.88266 0.88393 0.89513 Alpha virt. eigenvalues -- 0.89563 0.90215 0.90598 0.90820 0.91368 Alpha virt. eigenvalues -- 0.92462 0.93085 0.93835 0.94686 0.95267 Alpha virt. eigenvalues -- 0.95812 0.96254 0.96606 0.97066 0.98331 Alpha virt. eigenvalues -- 0.98936 0.99561 1.00342 1.01610 1.02458 Alpha virt. eigenvalues -- 1.03032 1.03592 1.04267 1.05066 1.05357 Alpha virt. eigenvalues -- 1.06031 1.06470 1.06549 1.07108 1.07593 Alpha virt. eigenvalues -- 1.08934 1.09297 1.09667 1.09921 1.10423 Alpha virt. eigenvalues -- 1.11069 1.11842 1.12294 1.13476 1.14072 Alpha virt. eigenvalues -- 1.15157 1.15546 1.16485 1.17123 1.17931 Alpha virt. eigenvalues -- 1.18156 1.18947 1.19875 1.20689 1.21256 Alpha virt. eigenvalues -- 1.21729 1.22706 1.22779 1.23410 1.24292 Alpha virt. eigenvalues -- 1.24635 1.25500 1.26570 1.28357 1.28616 Alpha virt. eigenvalues -- 1.29180 1.29922 1.31465 1.32883 1.33468 Alpha virt. eigenvalues -- 1.33826 1.34268 1.34913 1.35930 1.37114 Alpha virt. eigenvalues -- 1.37518 1.38064 1.38306 1.39405 1.40284 Alpha virt. eigenvalues -- 1.40689 1.42882 1.43097 1.44063 1.44484 Alpha virt. eigenvalues -- 1.46021 1.46539 1.47679 1.48087 1.48414 Alpha virt. eigenvalues -- 1.49585 1.49975 1.50263 1.51785 1.52231 Alpha virt. eigenvalues -- 1.53064 1.54378 1.54742 1.55062 1.55729 Alpha virt. eigenvalues -- 1.56562 1.57068 1.57240 1.58151 1.59780 Alpha virt. eigenvalues -- 1.60205 1.60263 1.60938 1.62509 1.63315 Alpha virt. eigenvalues -- 1.63930 1.65001 1.65952 1.66724 1.66912 Alpha virt. eigenvalues -- 1.67481 1.68381 1.69712 1.70327 1.71531 Alpha virt. eigenvalues -- 1.71910 1.72284 1.73484 1.74549 1.75503 Alpha virt. eigenvalues -- 1.76364 1.77318 1.77755 1.78821 1.80047 Alpha virt. eigenvalues -- 1.80743 1.81076 1.82452 1.83550 1.83915 Alpha virt. eigenvalues -- 1.84835 1.85270 1.86039 1.86930 1.88331 Alpha virt. eigenvalues -- 1.88559 1.89202 1.89823 1.91355 1.93010 Alpha virt. eigenvalues -- 1.93524 1.94672 1.96669 1.97242 1.97904 Alpha virt. eigenvalues -- 1.99390 2.00593 2.01419 2.02718 2.04218 Alpha virt. eigenvalues -- 2.05119 2.06940 2.07381 2.08084 2.09276 Alpha virt. eigenvalues -- 2.10611 2.11257 2.12057 2.13074 2.14066 Alpha virt. eigenvalues -- 2.15454 2.16170 2.17484 2.18720 2.19889 Alpha virt. eigenvalues -- 2.20998 2.21960 2.22895 2.24295 2.24611 Alpha virt. eigenvalues -- 2.25369 2.26954 2.27966 2.28504 2.30918 Alpha virt. eigenvalues -- 2.31828 2.33033 2.33937 2.34801 2.35678 Alpha virt. eigenvalues -- 2.37944 2.38037 2.40184 2.41009 2.44119 Alpha virt. eigenvalues -- 2.45077 2.47730 2.49317 2.51267 2.52200 Alpha virt. eigenvalues -- 2.54791 2.55611 2.56267 2.56836 2.57553 Alpha virt. eigenvalues -- 2.59992 2.62295 2.63175 2.65748 2.67238 Alpha virt. eigenvalues -- 2.68401 2.70786 2.71272 2.73379 2.74196 Alpha virt. eigenvalues -- 2.74954 2.78585 2.79684 2.81795 2.83934 Alpha virt. eigenvalues -- 2.84700 2.86989 2.89575 2.90468 2.92510 Alpha virt. eigenvalues -- 2.94266 2.95274 2.97297 2.98693 2.99804 Alpha virt. eigenvalues -- 3.02226 3.03692 3.04281 3.06272 3.09602 Alpha virt. eigenvalues -- 3.11537 3.12461 3.15126 3.17403 3.18777 Alpha virt. eigenvalues -- 3.20026 3.20307 3.22820 3.24016 3.24569 Alpha virt. eigenvalues -- 3.25927 3.27253 3.28752 3.31015 3.32889 Alpha virt. eigenvalues -- 3.34234 3.35064 3.36168 3.37351 3.38329 Alpha virt. eigenvalues -- 3.41350 3.42055 3.43823 3.45726 3.46278 Alpha virt. eigenvalues -- 3.46630 3.48210 3.48737 3.50713 3.52328 Alpha virt. eigenvalues -- 3.52739 3.54913 3.55055 3.57221 3.58866 Alpha virt. eigenvalues -- 3.59398 3.61092 3.62052 3.63517 3.65142 Alpha virt. eigenvalues -- 3.66231 3.66868 3.67490 3.70828 3.71764 Alpha virt. eigenvalues -- 3.72472 3.72717 3.75408 3.77124 3.77972 Alpha virt. eigenvalues -- 3.78635 3.80731 3.81784 3.82405 3.84415 Alpha virt. eigenvalues -- 3.85915 3.88469 3.88570 3.90199 3.91178 Alpha virt. eigenvalues -- 3.92911 3.94538 3.96329 3.96704 3.98025 Alpha virt. eigenvalues -- 3.99255 3.99868 4.01125 4.02236 4.04813 Alpha virt. eigenvalues -- 4.06646 4.06759 4.07629 4.08692 4.10357 Alpha virt. eigenvalues -- 4.11986 4.13124 4.14845 4.15976 4.16726 Alpha virt. eigenvalues -- 4.16908 4.18647 4.20850 4.21388 4.23066 Alpha virt. eigenvalues -- 4.24709 4.26055 4.27627 4.28301 4.29257 Alpha virt. eigenvalues -- 4.30961 4.34285 4.35462 4.36950 4.38182 Alpha virt. eigenvalues -- 4.40043 4.41099 4.42593 4.43451 4.44209 Alpha virt. eigenvalues -- 4.45623 4.46827 4.49640 4.50051 4.52133 Alpha virt. eigenvalues -- 4.52712 4.53867 4.55315 4.56722 4.58377 Alpha virt. eigenvalues -- 4.58500 4.60796 4.62414 4.63373 4.65498 Alpha virt. eigenvalues -- 4.66108 4.70149 4.71383 4.71995 4.74524 Alpha virt. eigenvalues -- 4.77302 4.77898 4.80483 4.82794 4.83977 Alpha virt. eigenvalues -- 4.85198 4.87802 4.88503 4.89854 4.92386 Alpha virt. eigenvalues -- 4.93069 4.94958 4.96030 4.97088 4.99991 Alpha virt. eigenvalues -- 5.00660 5.01369 5.03373 5.04102 5.06059 Alpha virt. eigenvalues -- 5.07186 5.09462 5.10133 5.12337 5.13560 Alpha virt. eigenvalues -- 5.13965 5.16455 5.17503 5.19803 5.20064 Alpha virt. eigenvalues -- 5.22873 5.23157 5.23950 5.26516 5.28379 Alpha virt. eigenvalues -- 5.31585 5.33058 5.34606 5.36723 5.39216 Alpha virt. eigenvalues -- 5.40969 5.41832 5.44785 5.49944 5.50749 Alpha virt. eigenvalues -- 5.52351 5.57280 5.58697 5.62130 5.62476 Alpha virt. eigenvalues -- 5.66790 5.73438 5.74688 5.79679 5.82863 Alpha virt. eigenvalues -- 5.87216 5.88436 5.90068 5.92275 5.94197 Alpha virt. eigenvalues -- 5.98331 6.01544 6.02375 6.03076 6.12728 Alpha virt. eigenvalues -- 6.16414 6.29357 6.31783 6.36359 6.38697 Alpha virt. eigenvalues -- 6.42137 6.42471 6.44646 6.47795 6.48546 Alpha virt. eigenvalues -- 6.51147 6.52722 6.54356 6.55640 6.60213 Alpha virt. eigenvalues -- 6.63063 6.66281 6.67922 6.70774 6.73407 Alpha virt. eigenvalues -- 6.74316 6.76337 6.80331 6.82296 6.88757 Alpha virt. eigenvalues -- 6.88851 6.90317 6.92214 6.93428 6.96094 Alpha virt. eigenvalues -- 6.98996 6.99652 7.01476 7.03171 7.04816 Alpha virt. eigenvalues -- 7.06564 7.10116 7.12712 7.13891 7.21289 Alpha virt. eigenvalues -- 7.25075 7.28400 7.32171 7.39147 7.41371 Alpha virt. eigenvalues -- 7.44816 7.63854 7.67517 7.70468 7.75358 Alpha virt. eigenvalues -- 7.79049 7.83194 8.15459 8.19367 8.34469 Alpha virt. eigenvalues -- 8.40416 14.85038 15.30385 15.40395 15.61733 Alpha virt. eigenvalues -- 16.28104 16.99467 17.50164 18.21182 19.17835 Beta occ. eigenvalues -- -19.33056 -19.32825 -19.30469 -19.29010 -10.36111 Beta occ. eigenvalues -- -10.34974 -10.30594 -10.30086 -10.28952 -1.23378 Beta occ. eigenvalues -- -1.20757 -1.03391 -1.00041 -0.88441 -0.85193 Beta occ. eigenvalues -- -0.78987 -0.71322 -0.67807 -0.61806 -0.61641 Beta occ. eigenvalues -- -0.58138 -0.56841 -0.56570 -0.52991 -0.51544 Beta occ. eigenvalues -- -0.50069 -0.49180 -0.48729 -0.47727 -0.46634 Beta occ. eigenvalues -- -0.45075 -0.43295 -0.40016 -0.39018 -0.36915 Beta occ. eigenvalues -- -0.34949 Beta virt. eigenvalues -- -0.01183 0.02554 0.03344 0.04015 0.04041 Beta virt. eigenvalues -- 0.05221 0.05474 0.05743 0.05870 0.06939 Beta virt. eigenvalues -- 0.07713 0.08029 0.08350 0.09878 0.10483 Beta virt. eigenvalues -- 0.11015 0.11200 0.11473 0.11929 0.12268 Beta virt. eigenvalues -- 0.12680 0.13188 0.13869 0.14141 0.14818 Beta virt. eigenvalues -- 0.14972 0.15618 0.15930 0.16168 0.16813 Beta virt. eigenvalues -- 0.17102 0.17638 0.18972 0.19338 0.20227 Beta virt. eigenvalues -- 0.20608 0.20923 0.21513 0.21897 0.22546 Beta virt. eigenvalues -- 0.22894 0.23081 0.24428 0.24893 0.24937 Beta virt. eigenvalues -- 0.25870 0.25993 0.26333 0.27061 0.27411 Beta virt. eigenvalues -- 0.27941 0.28446 0.28992 0.30042 0.30235 Beta virt. eigenvalues -- 0.30802 0.31277 0.31523 0.31919 0.32275 Beta virt. eigenvalues -- 0.32707 0.32968 0.33528 0.34206 0.34562 Beta virt. eigenvalues -- 0.35403 0.35613 0.36656 0.36868 0.37550 Beta virt. eigenvalues -- 0.37961 0.38384 0.38675 0.39251 0.39768 Beta virt. eigenvalues -- 0.40347 0.40486 0.40833 0.41380 0.42123 Beta virt. eigenvalues -- 0.42339 0.42784 0.43020 0.43450 0.44278 Beta virt. eigenvalues -- 0.44760 0.45265 0.45545 0.46223 0.46359 Beta virt. eigenvalues -- 0.46730 0.47325 0.47375 0.48937 0.49196 Beta virt. eigenvalues -- 0.49499 0.50171 0.50582 0.50812 0.51554 Beta virt. eigenvalues -- 0.51616 0.52985 0.53679 0.53831 0.54752 Beta virt. eigenvalues -- 0.54913 0.55814 0.56384 0.56714 0.57151 Beta virt. eigenvalues -- 0.57315 0.57535 0.58366 0.59525 0.59840 Beta virt. eigenvalues -- 0.60348 0.60745 0.62246 0.63332 0.63563 Beta virt. eigenvalues -- 0.64330 0.64626 0.66019 0.66440 0.67297 Beta virt. eigenvalues -- 0.67684 0.69235 0.69916 0.70776 0.72645 Beta virt. eigenvalues -- 0.73167 0.73502 0.74698 0.75112 0.75425 Beta virt. eigenvalues -- 0.76238 0.77404 0.78515 0.78622 0.79186 Beta virt. eigenvalues -- 0.79265 0.79678 0.80626 0.81495 0.82351 Beta virt. eigenvalues -- 0.82359 0.83189 0.84163 0.84920 0.85157 Beta virt. eigenvalues -- 0.85594 0.86157 0.87184 0.88278 0.88510 Beta virt. eigenvalues -- 0.89530 0.89624 0.90350 0.90658 0.90958 Beta virt. eigenvalues -- 0.91419 0.92510 0.93193 0.93845 0.94872 Beta virt. eigenvalues -- 0.95524 0.95865 0.96239 0.96685 0.97089 Beta virt. eigenvalues -- 0.98475 0.99021 0.99765 1.00341 1.01583 Beta virt. eigenvalues -- 1.02529 1.03034 1.03663 1.04313 1.05092 Beta virt. eigenvalues -- 1.05402 1.06027 1.06534 1.06576 1.07096 Beta virt. eigenvalues -- 1.07561 1.09208 1.09318 1.09634 1.09972 Beta virt. eigenvalues -- 1.10476 1.11231 1.11829 1.12343 1.13556 Beta virt. eigenvalues -- 1.14214 1.15259 1.15581 1.16732 1.17132 Beta virt. eigenvalues -- 1.17976 1.18128 1.18938 1.19881 1.20733 Beta virt. eigenvalues -- 1.21327 1.21695 1.22677 1.22770 1.23448 Beta virt. eigenvalues -- 1.24397 1.24637 1.25544 1.26619 1.28349 Beta virt. eigenvalues -- 1.28838 1.29395 1.29958 1.31518 1.32914 Beta virt. eigenvalues -- 1.33495 1.33795 1.34276 1.34974 1.35928 Beta virt. eigenvalues -- 1.37168 1.37685 1.38211 1.38433 1.39465 Beta virt. eigenvalues -- 1.40309 1.40787 1.42906 1.43189 1.44263 Beta virt. eigenvalues -- 1.44612 1.46093 1.46636 1.47746 1.48082 Beta virt. eigenvalues -- 1.48618 1.49771 1.50150 1.50329 1.51925 Beta virt. eigenvalues -- 1.52318 1.53051 1.54535 1.54823 1.55112 Beta virt. eigenvalues -- 1.55859 1.56696 1.57192 1.57320 1.58280 Beta virt. eigenvalues -- 1.59951 1.60236 1.60586 1.61038 1.62553 Beta virt. eigenvalues -- 1.63428 1.64087 1.65185 1.66007 1.66827 Beta virt. eigenvalues -- 1.67119 1.67669 1.68405 1.69928 1.70414 Beta virt. eigenvalues -- 1.71594 1.72115 1.72403 1.73753 1.74608 Beta virt. eigenvalues -- 1.75603 1.76420 1.77430 1.77858 1.79381 Beta virt. eigenvalues -- 1.80206 1.80883 1.81296 1.82533 1.83631 Beta virt. eigenvalues -- 1.83955 1.84920 1.85451 1.86147 1.87023 Beta virt. eigenvalues -- 1.88495 1.88704 1.89408 1.90039 1.91480 Beta virt. eigenvalues -- 1.93137 1.93671 1.94902 1.96722 1.97413 Beta virt. eigenvalues -- 1.98173 1.99630 2.00822 2.01507 2.02874 Beta virt. eigenvalues -- 2.04479 2.05211 2.07379 2.07485 2.08309 Beta virt. eigenvalues -- 2.09408 2.10796 2.11238 2.12164 2.13161 Beta virt. eigenvalues -- 2.14151 2.15613 2.16312 2.17530 2.18906 Beta virt. eigenvalues -- 2.20163 2.21328 2.22162 2.22957 2.24405 Beta virt. eigenvalues -- 2.24685 2.25601 2.27169 2.28087 2.28720 Beta virt. eigenvalues -- 2.31051 2.32014 2.33176 2.34008 2.34970 Beta virt. eigenvalues -- 2.35861 2.38040 2.38557 2.40485 2.41081 Beta virt. eigenvalues -- 2.44357 2.45286 2.47773 2.49450 2.51407 Beta virt. eigenvalues -- 2.52318 2.54825 2.55874 2.56382 2.56898 Beta virt. eigenvalues -- 2.57726 2.60106 2.62411 2.63247 2.65882 Beta virt. eigenvalues -- 2.67347 2.68562 2.70956 2.71457 2.73720 Beta virt. eigenvalues -- 2.74294 2.75141 2.78675 2.79751 2.82038 Beta virt. eigenvalues -- 2.84126 2.84795 2.87281 2.89716 2.90837 Beta virt. eigenvalues -- 2.92678 2.94415 2.95543 2.97760 2.98868 Beta virt. eigenvalues -- 3.00108 3.02355 3.04014 3.04436 3.06445 Beta virt. eigenvalues -- 3.09724 3.11835 3.12633 3.15695 3.17514 Beta virt. eigenvalues -- 3.19487 3.20156 3.21715 3.23135 3.24308 Beta virt. eigenvalues -- 3.24813 3.26266 3.27574 3.29551 3.31392 Beta virt. eigenvalues -- 3.33139 3.34652 3.35404 3.36776 3.37937 Beta virt. eigenvalues -- 3.38871 3.41685 3.43221 3.44104 3.45957 Beta virt. eigenvalues -- 3.46651 3.47465 3.48360 3.49056 3.50943 Beta virt. eigenvalues -- 3.52845 3.53109 3.55400 3.55656 3.57784 Beta virt. eigenvalues -- 3.59620 3.60096 3.61737 3.62529 3.63810 Beta virt. eigenvalues -- 3.65465 3.66788 3.67594 3.68287 3.71123 Beta virt. eigenvalues -- 3.72201 3.72800 3.73433 3.75676 3.77581 Beta virt. eigenvalues -- 3.78723 3.79269 3.80989 3.82171 3.83114 Beta virt. eigenvalues -- 3.84546 3.86549 3.88655 3.89564 3.90817 Beta virt. eigenvalues -- 3.91349 3.93278 3.94916 3.96661 3.97221 Beta virt. eigenvalues -- 3.98472 3.99614 4.00357 4.01477 4.02529 Beta virt. eigenvalues -- 4.05132 4.06778 4.07154 4.07907 4.09172 Beta virt. eigenvalues -- 4.10550 4.12237 4.13289 4.15159 4.16277 Beta virt. eigenvalues -- 4.17040 4.17335 4.19197 4.21156 4.21536 Beta virt. eigenvalues -- 4.23594 4.25083 4.26376 4.27815 4.28775 Beta virt. eigenvalues -- 4.29543 4.31207 4.34852 4.35822 4.37216 Beta virt. eigenvalues -- 4.38640 4.40398 4.41430 4.42734 4.43726 Beta virt. eigenvalues -- 4.44451 4.45930 4.46987 4.49838 4.50232 Beta virt. eigenvalues -- 4.52332 4.52872 4.54143 4.55650 4.57290 Beta virt. eigenvalues -- 4.58650 4.58946 4.61282 4.62635 4.63698 Beta virt. eigenvalues -- 4.65626 4.66226 4.70475 4.71620 4.72260 Beta virt. eigenvalues -- 4.74653 4.77566 4.78089 4.80684 4.83084 Beta virt. eigenvalues -- 4.84061 4.85458 4.87966 4.88703 4.90071 Beta virt. eigenvalues -- 4.92692 4.93213 4.95363 4.96385 4.97343 Beta virt. eigenvalues -- 5.00135 5.00888 5.01642 5.03664 5.04487 Beta virt. eigenvalues -- 5.06533 5.07423 5.09789 5.10374 5.12603 Beta virt. eigenvalues -- 5.13710 5.14299 5.16535 5.17848 5.19868 Beta virt. eigenvalues -- 5.20397 5.22978 5.23366 5.24170 5.26641 Beta virt. eigenvalues -- 5.28465 5.31632 5.33197 5.34869 5.36917 Beta virt. eigenvalues -- 5.39475 5.41217 5.42002 5.45184 5.50023 Beta virt. eigenvalues -- 5.50847 5.52550 5.57427 5.59119 5.62195 Beta virt. eigenvalues -- 5.62723 5.66929 5.73708 5.74858 5.80013 Beta virt. eigenvalues -- 5.83285 5.87355 5.88552 5.90243 5.92507 Beta virt. eigenvalues -- 5.94500 5.98515 6.01727 6.02624 6.03362 Beta virt. eigenvalues -- 6.12766 6.16438 6.29447 6.31899 6.36676 Beta virt. eigenvalues -- 6.38782 6.42162 6.42524 6.44757 6.47877 Beta virt. eigenvalues -- 6.48657 6.51257 6.52825 6.54448 6.55721 Beta virt. eigenvalues -- 6.60263 6.63140 6.66412 6.67968 6.70948 Beta virt. eigenvalues -- 6.73596 6.74405 6.76436 6.80369 6.82306 Beta virt. eigenvalues -- 6.88835 6.88885 6.90337 6.92290 6.93630 Beta virt. eigenvalues -- 6.96243 6.99076 6.99761 7.01634 7.03213 Beta virt. eigenvalues -- 7.04926 7.06625 7.10129 7.12759 7.13931 Beta virt. eigenvalues -- 7.21305 7.25221 7.28426 7.32464 7.39275 Beta virt. eigenvalues -- 7.41579 7.44890 7.63911 7.67643 7.70564 Beta virt. eigenvalues -- 7.75497 7.79216 7.83260 8.15528 8.19432 Beta virt. eigenvalues -- 8.34527 8.40471 14.85132 15.30496 15.40468 Beta virt. eigenvalues -- 15.61762 16.29506 16.99496 17.50176 18.21269 Beta virt. eigenvalues -- 19.18319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.349885 0.412848 -0.008615 -0.006768 -0.009916 -0.002443 2 C 0.412848 6.131679 0.333693 0.455398 -0.173920 -0.153678 3 H -0.008615 0.333693 0.419463 -0.029616 0.001025 0.010253 4 H -0.006768 0.455398 -0.029616 0.431058 -0.060180 -0.040558 5 C -0.009916 -0.173920 0.001025 -0.060180 5.680633 0.378688 6 H -0.002443 -0.153678 0.010253 -0.040558 0.378688 0.639057 7 C 0.009908 0.121970 -0.069544 0.013261 -0.207698 -0.116693 8 H -0.008315 -0.018530 0.001404 0.006104 -0.002955 -0.054296 9 C -0.004655 -0.026238 -0.002593 0.009015 0.040799 0.020815 10 H 0.001387 -0.020915 0.009418 -0.002923 0.017070 0.006437 11 C 0.000223 0.005172 0.006399 -0.002514 -0.029657 0.004485 12 H 0.000109 0.001924 0.000814 -0.000469 -0.001729 0.000347 13 H 0.000111 0.000892 0.000409 -0.000281 0.001218 0.001397 14 H -0.000089 0.000627 0.000041 0.000109 -0.002610 -0.000175 15 O -0.006896 0.048657 0.020848 0.029370 -0.104373 -0.158390 16 O 0.001328 -0.019846 -0.004556 -0.002161 -0.026058 -0.001389 17 H 0.000692 0.008302 -0.000906 0.000257 -0.010710 -0.008698 18 O 0.000535 -0.003860 0.006196 -0.002214 0.037878 0.014006 19 O -0.000126 0.003528 -0.001826 0.001486 0.097583 -0.007794 20 H 0.000120 -0.000431 -0.000204 0.000105 -0.017609 -0.003764 7 8 9 10 11 12 1 H 0.009908 -0.008315 -0.004655 0.001387 0.000223 0.000109 2 C 0.121970 -0.018530 -0.026238 -0.020915 0.005172 0.001924 3 H -0.069544 0.001404 -0.002593 0.009418 0.006399 0.000814 4 H 0.013261 0.006104 0.009015 -0.002923 -0.002514 -0.000469 5 C -0.207698 -0.002955 0.040799 0.017070 -0.029657 -0.001729 6 H -0.116693 -0.054296 0.020815 0.006437 0.004485 0.000347 7 C 6.528636 0.095283 -0.256537 -0.070844 -0.044367 0.007126 8 H 0.095283 0.746171 -0.154311 0.019841 -0.039444 -0.015215 9 C -0.256537 -0.154311 7.125188 0.158102 -0.305181 -0.064142 10 H -0.070844 0.019841 0.158102 0.516929 -0.080874 -0.009509 11 C -0.044367 -0.039444 -0.305181 -0.080874 6.155187 0.437810 12 H 0.007126 -0.015215 -0.064142 -0.009509 0.437810 0.371977 13 H -0.020654 -0.023608 -0.023175 -0.003910 0.399914 0.012749 14 H 0.010439 0.002281 -0.015951 -0.018093 0.408247 0.003676 15 O 0.027070 0.015407 0.019146 -0.002598 -0.005684 -0.000569 16 O 0.004939 -0.003998 -0.011369 0.003555 -0.001141 -0.000032 17 H 0.000979 -0.001821 0.008489 -0.002971 0.002058 -0.000013 18 O -0.373550 0.004887 0.011188 0.012620 0.024244 0.001874 19 O -0.141878 0.015054 -0.001376 0.000559 -0.019108 -0.001085 20 H 0.002626 -0.003237 0.016398 0.006079 -0.000974 -0.000165 13 14 15 16 17 18 1 H 0.000111 -0.000089 -0.006896 0.001328 0.000692 0.000535 2 C 0.000892 0.000627 0.048657 -0.019846 0.008302 -0.003860 3 H 0.000409 0.000041 0.020848 -0.004556 -0.000906 0.006196 4 H -0.000281 0.000109 0.029370 -0.002161 0.000257 -0.002214 5 C 0.001218 -0.002610 -0.104373 -0.026058 -0.010710 0.037878 6 H 0.001397 -0.000175 -0.158390 -0.001389 -0.008698 0.014006 7 C -0.020654 0.010439 0.027070 0.004939 0.000979 -0.373550 8 H -0.023608 0.002281 0.015407 -0.003998 -0.001821 0.004887 9 C -0.023175 -0.015951 0.019146 -0.011369 0.008489 0.011188 10 H -0.003910 -0.018093 -0.002598 0.003555 -0.002971 0.012620 11 C 0.399914 0.408247 -0.005684 -0.001141 0.002058 0.024244 12 H 0.012749 0.003676 -0.000569 -0.000032 -0.000013 0.001874 13 H 0.348565 -0.002429 -0.001096 0.000066 0.000452 0.005167 14 H -0.002429 0.363562 0.000368 -0.000140 0.000014 0.001856 15 O -0.001096 0.000368 8.747063 -0.187241 0.032625 0.020563 16 O 0.000066 -0.000140 -0.187241 8.582055 0.157588 0.004489 17 H 0.000452 0.000014 0.032625 0.157588 0.507396 0.009602 18 O 0.005167 0.001856 0.020563 0.004489 0.009602 8.841964 19 O -0.000862 0.000363 -0.002069 -0.046907 -0.019452 -0.192334 20 H -0.000221 -0.000963 0.000888 0.002231 0.001915 0.053948 19 20 1 H -0.000126 0.000120 2 C 0.003528 -0.000431 3 H -0.001826 -0.000204 4 H 0.001486 0.000105 5 C 0.097583 -0.017609 6 H -0.007794 -0.003764 7 C -0.141878 0.002626 8 H 0.015054 -0.003237 9 C -0.001376 0.016398 10 H 0.000559 0.006079 11 C -0.019108 -0.000974 12 H -0.001085 -0.000165 13 H -0.000862 -0.000221 14 H 0.000363 -0.000963 15 O -0.002069 0.000888 16 O -0.046907 0.002231 17 H -0.019452 0.001915 18 O -0.192334 0.053948 19 O 8.470393 0.172947 20 H 0.172947 0.581335 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001516 0.001464 -0.001376 0.000879 0.001106 -0.001044 2 C 0.001464 0.014095 0.003793 -0.005816 0.000658 -0.002958 3 H -0.001376 0.003793 0.000128 -0.001520 0.002280 -0.000816 4 H 0.000879 -0.005816 -0.001520 0.007567 -0.002753 0.002102 5 C 0.001106 0.000658 0.002280 -0.002753 -0.003500 0.009547 6 H -0.001044 -0.002958 -0.000816 0.002102 0.009547 0.005827 7 C -0.000590 0.007978 0.001496 -0.004186 -0.007217 -0.014108 8 H -0.000126 0.000198 -0.001208 -0.000227 -0.012585 -0.003231 9 C 0.001540 -0.005175 0.001118 0.005260 0.013419 0.007817 10 H 0.000135 -0.003494 -0.002910 0.000026 0.004796 0.000159 11 C -0.000398 0.000364 -0.000192 -0.000455 -0.002491 -0.000365 12 H -0.000217 0.000037 0.000515 -0.000090 0.000286 0.000098 13 H 0.000041 0.000079 0.000016 -0.000046 0.000181 0.000019 14 H 0.000008 -0.000075 -0.000206 0.000030 -0.000503 -0.000074 15 O -0.000306 -0.001277 -0.001729 0.001323 -0.001165 -0.001897 16 O 0.000024 -0.000003 0.000101 -0.000073 -0.000242 -0.000032 17 H 0.000012 0.000031 0.000046 -0.000059 -0.000094 -0.000234 18 O 0.000082 -0.002115 -0.000764 0.000396 0.005459 0.001659 19 O -0.000047 0.000111 0.000072 -0.000037 -0.000848 -0.000869 20 H 0.000000 0.000103 0.000005 0.000009 0.000455 0.000152 7 8 9 10 11 12 1 H -0.000590 -0.000126 0.001540 0.000135 -0.000398 -0.000217 2 C 0.007978 0.000198 -0.005175 -0.003494 0.000364 0.000037 3 H 0.001496 -0.001208 0.001118 -0.002910 -0.000192 0.000515 4 H -0.004186 -0.000227 0.005260 0.000026 -0.000455 -0.000090 5 C -0.007217 -0.012585 0.013419 0.004796 -0.002491 0.000286 6 H -0.014108 -0.003231 0.007817 0.000159 -0.000365 0.000098 7 C -0.028345 0.035749 -0.039872 0.008357 0.023987 0.006051 8 H 0.035749 0.039124 -0.046516 0.003938 0.001265 -0.000208 9 C -0.039872 -0.046516 1.294507 -0.055729 -0.087966 -0.022837 10 H 0.008357 0.003938 -0.055729 -0.064517 0.002524 -0.000775 11 C 0.023987 0.001265 -0.087966 0.002524 -0.039489 0.023917 12 H 0.006051 -0.000208 -0.022837 -0.000775 0.023917 0.046835 13 H -0.002181 -0.003125 -0.007326 -0.000464 0.007659 -0.000008 14 H -0.000517 0.000414 0.004084 0.000510 0.006981 -0.006197 15 O -0.000827 0.001758 -0.001569 0.000576 0.000024 -0.000114 16 O 0.000622 -0.000073 0.000090 -0.000163 0.000072 0.000003 17 H 0.000752 0.000031 0.000856 -0.000031 -0.000038 0.000014 18 O -0.030294 -0.005738 -0.018285 -0.000095 0.000206 -0.000893 19 O 0.004686 0.001489 0.002072 -0.000648 -0.001079 0.000246 20 H -0.001650 -0.000499 0.008940 -0.000124 -0.000783 0.000091 13 14 15 16 17 18 1 H 0.000041 0.000008 -0.000306 0.000024 0.000012 0.000082 2 C 0.000079 -0.000075 -0.001277 -0.000003 0.000031 -0.002115 3 H 0.000016 -0.000206 -0.001729 0.000101 0.000046 -0.000764 4 H -0.000046 0.000030 0.001323 -0.000073 -0.000059 0.000396 5 C 0.000181 -0.000503 -0.001165 -0.000242 -0.000094 0.005459 6 H 0.000019 -0.000074 -0.001897 -0.000032 -0.000234 0.001659 7 C -0.002181 -0.000517 -0.000827 0.000622 0.000752 -0.030294 8 H -0.003125 0.000414 0.001758 -0.000073 0.000031 -0.005738 9 C -0.007326 0.004084 -0.001569 0.000090 0.000856 -0.018285 10 H -0.000464 0.000510 0.000576 -0.000163 -0.000031 -0.000095 11 C 0.007659 0.006981 0.000024 0.000072 -0.000038 0.000206 12 H -0.000008 -0.006197 -0.000114 0.000003 0.000014 -0.000893 13 H 0.006121 0.002066 -0.000088 0.000003 -0.000022 0.001779 14 H 0.002066 0.012976 0.000074 0.000005 -0.000002 0.000270 15 O -0.000088 0.000074 0.004357 0.000234 -0.000060 0.000436 16 O 0.000003 0.000005 0.000234 -0.000156 -0.000068 -0.000151 17 H -0.000022 -0.000002 -0.000060 -0.000068 -0.000072 -0.000547 18 O 0.001779 0.000270 0.000436 -0.000151 -0.000547 0.097227 19 O -0.000725 -0.000049 0.000199 -0.000146 0.000241 -0.000342 20 H 0.000121 -0.000176 -0.000220 0.000020 0.000101 -0.000147 19 20 1 H -0.000047 0.000000 2 C 0.000111 0.000103 3 H 0.000072 0.000005 4 H -0.000037 0.000009 5 C -0.000848 0.000455 6 H -0.000869 0.000152 7 C 0.004686 -0.001650 8 H 0.001489 -0.000499 9 C 0.002072 0.008940 10 H -0.000648 -0.000124 11 C -0.001079 -0.000783 12 H 0.000246 0.000091 13 H -0.000725 0.000121 14 H -0.000049 -0.000176 15 O 0.000199 -0.000220 16 O -0.000146 0.000020 17 H 0.000241 0.000101 18 O -0.000342 -0.000147 19 O 0.000922 0.002280 20 H 0.002280 -0.003439 Mulliken charges and spin densities: 1 2 1 H 0.270675 -0.000328 2 C -1.107270 0.007998 3 H 0.307895 -0.001149 4 H 0.201521 0.002332 5 C 0.392523 0.006790 6 H 0.472395 0.001751 7 C 0.479530 -0.040108 8 H 0.419299 0.010429 9 C -0.543611 1.054429 10 H 0.460640 -0.107930 11 C -0.914797 -0.066257 12 H 0.254521 0.046753 13 H 0.305298 0.004102 14 H 0.248866 0.019619 15 O -0.493091 -0.000269 16 O -0.451415 0.000068 17 H 0.314201 0.000857 18 O -0.479058 0.048143 19 O -0.327097 0.007530 20 H 0.188975 0.005239 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.327180 0.008852 5 C 0.864918 0.008541 7 C 0.898829 -0.029678 9 C -0.082971 0.946498 11 C -0.106112 0.004217 15 O -0.493091 -0.000269 16 O -0.137214 0.000925 18 O -0.479058 0.048143 19 O -0.138122 0.012769 Electronic spatial extent (au): = 1334.1258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6925 Y= 1.4812 Z= 0.0626 Tot= 3.9790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2885 YY= -51.9720 ZZ= -55.7503 XY= 2.9967 XZ= 5.0410 YZ= 4.5370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2849 YY= 3.0316 ZZ= -0.7467 XY= 2.9967 XZ= 5.0410 YZ= 4.5370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5122 YYY= -19.5526 ZZZ= -0.6749 XYY= 0.0944 XXY= -1.1775 XXZ= 4.0793 XZZ= -0.5252 YZZ= -1.9334 YYZ= -7.1792 XYZ= -2.8798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.0789 YYYY= -578.9475 ZZZZ= -208.4915 XXXY= 21.0044 XXXZ= 11.0159 YYYX= 8.7394 YYYZ= 16.6994 ZZZX= -3.2295 ZZZY= 3.1500 XXYY= -232.8513 XXZZ= -185.1283 YYZZ= -133.2183 XXYZ= 1.2818 YYXZ= 1.9119 ZZXY= -1.1291 N-N= 5.059568859140D+02 E-N=-2.178983576142D+03 KE= 4.946540372875D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.32023 -0.11427 -0.10682 2 C(13) 0.00344 3.86294 1.37839 1.28854 3 H(1) 0.00060 2.66619 0.95136 0.88934 4 H(1) 0.00045 2.00195 0.71435 0.66778 5 C(13) 0.00037 0.41650 0.14862 0.13893 6 H(1) 0.00056 2.52332 0.90038 0.84169 7 C(13) -0.02319 -26.07131 -9.30289 -8.69645 8 H(1) 0.00989 44.19396 15.76950 14.74152 9 C(13) 0.02964 33.31925 11.88914 11.11410 10 H(1) -0.01382 -61.77894 -22.04426 -20.60723 11 C(13) -0.02649 -29.77533 -10.62458 -9.93198 12 H(1) 0.02957 132.17368 47.16286 44.08839 13 H(1) 0.00677 30.25950 10.79734 10.09348 14 H(1) 0.00794 35.49661 12.66607 11.84039 15 O(17) -0.00024 0.14267 0.05091 0.04759 16 O(17) 0.00004 -0.02536 -0.00905 -0.00846 17 H(1) 0.00001 0.03890 0.01388 0.01298 18 O(17) 0.05301 -32.13309 -11.46588 -10.71844 19 O(17) 0.00211 -1.28195 -0.45743 -0.42761 20 H(1) -0.00029 -1.28650 -0.45905 -0.42913 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000203 -0.000054 -0.000149 2 Atom 0.004345 -0.004072 -0.000273 3 Atom 0.003600 0.002110 -0.005709 4 Atom 0.002691 -0.000956 -0.001735 5 Atom 0.009648 -0.005198 -0.004450 6 Atom 0.003274 -0.002768 -0.000507 7 Atom -0.002224 -0.011664 0.013889 8 Atom -0.008716 -0.005866 0.014581 9 Atom -0.549071 1.046540 -0.497469 10 Atom -0.045320 0.002355 0.042965 11 Atom 0.006250 0.010608 -0.016858 12 Atom 0.010235 -0.000425 -0.009810 13 Atom 0.010041 -0.008046 -0.001995 14 Atom 0.012369 -0.008515 -0.003854 15 Atom 0.010645 -0.004530 -0.006115 16 Atom 0.003041 -0.001111 -0.001930 17 Atom 0.003466 -0.000455 -0.003010 18 Atom -0.135966 0.049967 0.085999 19 Atom -0.009026 0.000585 0.008441 20 Atom -0.007132 0.014802 -0.007670 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003433 0.002988 0.003155 2 Atom 0.005530 0.007867 0.002859 3 Atom 0.008497 0.001496 -0.000613 4 Atom 0.002453 0.000854 0.000440 5 Atom -0.000806 0.007987 -0.000108 6 Atom -0.000099 0.003944 -0.000352 7 Atom -0.000055 0.011077 -0.009586 8 Atom -0.000546 0.007169 0.001802 9 Atom 0.064223 0.010281 0.286318 10 Atom 0.012927 -0.055279 -0.007215 11 Atom -0.001504 -0.001765 0.004497 12 Atom -0.010334 -0.002369 0.001605 13 Atom 0.004452 -0.009371 -0.001539 14 Atom 0.002052 0.008984 -0.000349 15 Atom 0.002144 0.004404 0.002341 16 Atom -0.001659 -0.000411 0.000202 17 Atom -0.004299 -0.000072 -0.000125 18 Atom -0.029666 0.037176 -0.187471 19 Atom -0.003167 0.017200 -0.009386 20 Atom -0.002631 0.002162 -0.002506 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -1.830 -0.653 -0.611 -0.4946 0.8062 -0.3247 1 H(1) Bbb -0.0030 -1.580 -0.564 -0.527 -0.6363 -0.0813 0.7672 Bcc 0.0064 3.410 1.217 1.138 0.5921 0.5860 0.5532 Baa -0.0072 -0.969 -0.346 -0.323 -0.6001 0.6969 0.3926 2 C(13) Bbb -0.0053 -0.710 -0.253 -0.237 -0.2442 -0.6270 0.7398 Bcc 0.0125 1.679 0.599 0.560 0.7617 0.3481 0.5464 Baa -0.0072 -3.824 -1.365 -1.276 -0.4921 0.4979 0.7141 3 H(1) Bbb -0.0042 -2.265 -0.808 -0.755 0.4600 -0.5477 0.6989 Bcc 0.0114 6.089 2.173 2.031 0.7391 0.6724 0.0405 Baa -0.0022 -1.168 -0.417 -0.390 -0.4442 0.8953 -0.0331 4 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.1605 -0.0432 0.9861 Bcc 0.0041 2.178 0.777 0.727 0.8814 0.4434 0.1629 Baa -0.0081 -1.083 -0.387 -0.361 -0.4126 -0.0815 0.9073 5 C(13) Bbb -0.0052 -0.699 -0.250 -0.233 0.0048 0.9958 0.0916 Bcc 0.0133 1.783 0.636 0.595 0.9109 -0.0421 0.4105 Baa -0.0032 -1.681 -0.600 -0.561 -0.4317 0.5474 0.7169 6 H(1) Bbb -0.0026 -1.396 -0.498 -0.466 0.3147 0.8362 -0.4490 Bcc 0.0058 3.077 1.098 1.026 0.8453 -0.0318 0.5333 Baa -0.0160 -2.147 -0.766 -0.716 -0.3126 0.8647 0.3932 7 C(13) Bbb -0.0058 -0.773 -0.276 -0.258 0.8587 0.4342 -0.2722 Bcc 0.0218 2.921 1.042 0.974 0.4061 -0.2525 0.8783 Baa -0.0110 -5.843 -2.085 -1.949 0.9397 0.1993 -0.2779 8 H(1) Bbb -0.0058 -3.079 -1.099 -1.027 -0.2110 0.9774 -0.0122 Bcc 0.0167 8.922 3.184 2.976 0.2692 0.0701 0.9605 Baa -0.5521 -74.086 -26.436 -24.712 0.9349 -0.0986 0.3410 9 C(13) Bbb -0.5484 -73.589 -26.258 -24.547 -0.3528 -0.1516 0.9234 Bcc 1.1005 147.675 52.694 49.259 0.0394 0.9835 0.1765 Baa -0.0729 -38.894 -13.878 -12.974 0.8994 -0.1140 0.4220 10 H(1) Bbb 0.0012 0.642 0.229 0.214 0.0276 0.9783 0.2055 Bcc 0.0717 38.252 13.649 12.760 -0.4363 -0.1732 0.8830 Baa -0.0177 -2.371 -0.846 -0.791 0.0631 -0.1535 0.9861 11 C(13) Bbb 0.0058 0.776 0.277 0.259 0.9511 0.3086 -0.0128 Bcc 0.0119 1.595 0.569 0.532 -0.3023 0.9387 0.1655 Baa -0.0101 -5.401 -1.927 -1.801 0.0700 -0.0899 0.9935 12 H(1) Bbb -0.0067 -3.584 -1.279 -1.195 0.5242 0.8507 0.0400 Bcc 0.0168 8.984 3.206 2.997 0.8487 -0.5180 -0.1067 Baa -0.0092 -4.921 -1.756 -1.641 -0.3187 0.9227 -0.2167 13 H(1) Bbb -0.0068 -3.646 -1.301 -1.216 0.3881 0.3356 0.8583 Bcc 0.0161 8.567 3.057 2.858 0.8648 0.1894 -0.4651 Baa -0.0095 -5.046 -1.800 -1.683 -0.2858 0.8120 0.5089 14 H(1) Bbb -0.0070 -3.748 -1.338 -1.250 -0.2912 -0.5796 0.7611 Bcc 0.0165 8.794 3.138 2.933 0.9130 0.0693 0.4021 Baa -0.0081 0.590 0.210 0.197 -0.1495 -0.4730 0.8683 15 O(17) Bbb -0.0040 0.290 0.103 0.097 -0.2555 0.8668 0.4282 Bcc 0.0122 -0.879 -0.314 -0.293 0.9552 0.1579 0.2505 Baa -0.0020 0.143 0.051 0.048 0.0124 -0.2045 0.9788 16 O(17) Bbb -0.0017 0.122 0.043 0.041 0.3401 0.9214 0.1882 Bcc 0.0037 -0.265 -0.094 -0.088 0.9403 -0.3305 -0.0810 Baa -0.0033 -1.757 -0.627 -0.586 0.4816 0.7496 0.4539 17 H(1) Bbb -0.0029 -1.567 -0.559 -0.523 -0.2461 -0.3814 0.8910 Bcc 0.0062 3.324 1.186 1.109 0.8411 -0.5409 0.0008 Baa -0.1420 10.278 3.668 3.429 0.9835 -0.0232 -0.1794 18 O(17) Bbb -0.1199 8.678 3.097 2.895 0.1368 0.7447 0.6532 Bcc 0.2620 -18.957 -6.764 -6.323 0.1184 -0.6670 0.7356 Baa -0.0199 1.437 0.513 0.479 0.8298 -0.1216 -0.5447 19 O(17) Bbb -0.0033 0.239 0.085 0.080 0.3116 0.9106 0.2715 Bcc 0.0232 -1.675 -0.598 -0.559 0.4630 -0.3950 0.7935 Baa -0.0096 -5.112 -1.824 -1.705 -0.6580 0.0064 0.7530 20 H(1) Bbb -0.0059 -3.127 -1.116 -1.043 0.7424 0.1730 0.6472 Bcc 0.0154 8.239 2.940 2.748 -0.1262 0.9849 -0.1186 --------------------------------------------------------------------------------- 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 0.001372879 -0.002115684 -0.003183219 2 6 -0.000449113 -0.001091677 0.000515888 3 1 0.001267489 -0.001970469 0.002600848 4 1 -0.003823249 -0.001444920 0.000207910 5 6 0.001791998 -0.001146252 -0.005269142 6 1 -0.002198815 0.001056238 -0.002330581 7 6 -0.000598815 -0.005717258 0.002233664 8 1 0.001294700 -0.000680202 -0.003276847 9 6 -0.000238947 0.000239791 0.000914118 10 1 -0.001245722 -0.000581677 0.003385842 11 6 0.000352448 -0.000010629 0.000160220 12 1 0.002218303 -0.003940143 -0.000481199 13 1 0.001972484 0.001847455 -0.002770020 14 1 0.002394288 0.001194588 0.003389320 15 8 0.002929524 -0.010816559 0.009586126 16 8 -0.015821047 0.007956496 -0.002478993 17 1 0.007778693 0.007346099 0.000548129 18 8 0.005703108 -0.002730878 -0.014907730 19 8 -0.014541486 0.010029631 0.004979138 20 1 0.009841279 0.002576050 0.006176529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015821047 RMS 0.005169135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017435825 RMS 0.004079827 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 0.00362 0.00563 0.00637 0.00801 Eigenvalues --- 0.00852 0.00872 0.00888 0.01232 0.03810 Eigenvalues --- 0.04330 0.04769 0.05146 0.05539 0.05684 Eigenvalues --- 0.07058 0.07225 0.07274 0.08581 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16351 0.19269 Eigenvalues --- 0.19817 0.20855 0.22002 0.25000 0.25000 Eigenvalues --- 0.28066 0.29374 0.33072 0.33138 0.33362 Eigenvalues --- 0.33413 0.33967 0.34006 0.34103 0.34177 Eigenvalues --- 0.34187 0.34385 0.35244 0.36057 0.37558 Eigenvalues --- 0.38284 0.40316 0.50914 0.52262 RFO step: Lambda=-4.36797464D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05949444 RMS(Int)= 0.00239102 Iteration 2 RMS(Cart)= 0.00250916 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00002058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 -0.00403 0.00000 -0.01167 -0.01167 2.05990 R2 2.07015 -0.00341 0.00000 -0.00985 -0.00985 2.06030 R3 2.06686 -0.00407 0.00000 -0.01169 -0.01169 2.05516 R4 2.89229 -0.00673 0.00000 -0.02258 -0.02258 2.86971 R5 2.07033 -0.00333 0.00000 -0.00962 -0.00962 2.06071 R6 2.91994 -0.00747 0.00000 -0.02622 -0.02622 2.89372 R7 2.71126 -0.01012 0.00000 -0.02483 -0.02483 2.68643 R8 2.08333 -0.00341 0.00000 -0.01007 -0.01007 2.07326 R9 2.81720 -0.00701 0.00000 -0.02075 -0.02075 2.79644 R10 2.77293 -0.01061 0.00000 -0.02907 -0.02907 2.74386 R11 2.05281 -0.00363 0.00000 -0.01017 -0.01017 2.04264 R12 2.82225 -0.00694 0.00000 -0.02071 -0.02071 2.80155 R13 2.08810 -0.00446 0.00000 -0.01329 -0.01329 2.07481 R14 2.07386 -0.00381 0.00000 -0.01107 -0.01107 2.06279 R15 2.07319 -0.00428 0.00000 -0.01243 -0.01243 2.06076 R16 2.73955 -0.01735 0.00000 -0.04482 -0.04482 2.69473 R17 1.85654 -0.01065 0.00000 -0.02074 -0.02074 1.83580 R18 2.75013 -0.01744 0.00000 -0.04589 -0.04589 2.70424 R19 1.84349 -0.01186 0.00000 -0.02251 -0.02251 1.82098 A1 1.89013 0.00060 0.00000 0.00236 0.00235 1.89248 A2 1.89663 0.00049 0.00000 0.00406 0.00407 1.90070 A3 1.93103 -0.00046 0.00000 -0.00293 -0.00294 1.92810 A4 1.89034 0.00064 0.00000 0.00415 0.00414 1.89448 A5 1.94127 -0.00096 0.00000 -0.00643 -0.00644 1.93483 A6 1.91337 -0.00024 0.00000 -0.00081 -0.00081 1.91256 A7 1.92620 0.00060 0.00000 0.00767 0.00766 1.93385 A8 1.93957 -0.00132 0.00000 -0.00932 -0.00933 1.93024 A9 1.84620 0.00091 0.00000 0.00256 0.00248 1.84868 A10 1.89648 0.00028 0.00000 0.00038 0.00041 1.89689 A11 1.88175 0.00008 0.00000 0.00622 0.00620 1.88795 A12 1.97264 -0.00048 0.00000 -0.00671 -0.00672 1.96593 A13 1.87003 0.00011 0.00000 0.00265 0.00262 1.87265 A14 2.00606 -0.00137 0.00000 -0.01125 -0.01129 1.99477 A15 1.97834 0.00109 0.00000 0.00266 0.00255 1.98089 A16 1.92803 0.00045 0.00000 0.00239 0.00241 1.93044 A17 1.70027 0.00052 0.00000 0.01457 0.01455 1.71482 A18 1.95428 -0.00044 0.00000 -0.00616 -0.00620 1.94808 A19 2.06916 0.00033 0.00000 0.00082 0.00081 2.06997 A20 2.12169 -0.00154 0.00000 -0.00680 -0.00680 2.11489 A21 2.09164 0.00121 0.00000 0.00620 0.00620 2.09784 A22 1.94524 -0.00097 0.00000 -0.00598 -0.00599 1.93924 A23 1.95225 -0.00069 0.00000 -0.00449 -0.00450 1.94775 A24 1.95268 -0.00037 0.00000 -0.00183 -0.00183 1.95085 A25 1.86180 0.00075 0.00000 0.00380 0.00378 1.86558 A26 1.85414 0.00081 0.00000 0.00548 0.00548 1.85962 A27 1.89259 0.00062 0.00000 0.00396 0.00396 1.89655 A28 1.91456 -0.00381 0.00000 -0.01497 -0.01497 1.89959 A29 1.76549 -0.00152 0.00000 -0.00927 -0.00927 1.75622 A30 1.93004 -0.00365 0.00000 -0.01433 -0.01433 1.91571 A31 1.78481 -0.00146 0.00000 -0.00888 -0.00888 1.77593 D1 -1.10564 0.00022 0.00000 0.00220 0.00222 -1.10342 D2 0.99955 0.00010 0.00000 0.00165 0.00165 1.00120 D3 -3.13652 -0.00068 0.00000 -0.01038 -0.01039 3.13627 D4 3.07600 0.00041 0.00000 0.00545 0.00546 3.08146 D5 -1.10200 0.00030 0.00000 0.00490 0.00489 -1.09711 D6 1.04511 -0.00049 0.00000 -0.00713 -0.00714 1.03797 D7 0.98586 0.00038 0.00000 0.00488 0.00489 0.99076 D8 3.09105 0.00026 0.00000 0.00433 0.00433 3.09538 D9 -1.04502 -0.00052 0.00000 -0.00770 -0.00771 -1.05273 D10 -0.93506 0.00033 0.00000 -0.00838 -0.00835 -0.94342 D11 1.21455 0.00007 0.00000 -0.01085 -0.01084 1.20371 D12 -2.79001 -0.00083 0.00000 -0.02814 -0.02813 -2.81815 D13 1.18757 0.00043 0.00000 -0.00448 -0.00447 1.18310 D14 -2.94600 0.00017 0.00000 -0.00696 -0.00696 -2.95296 D15 -0.66738 -0.00073 0.00000 -0.02425 -0.02425 -0.69163 D16 -3.00766 0.00042 0.00000 -0.00063 -0.00065 -3.00831 D17 -0.85805 0.00016 0.00000 -0.00311 -0.00313 -0.86118 D18 1.42058 -0.00074 0.00000 -0.02040 -0.02043 1.40015 D19 2.55231 0.00107 0.00000 0.02289 0.02290 2.57521 D20 0.49152 -0.00013 0.00000 0.00962 0.00960 0.50112 D21 -1.60489 -0.00024 0.00000 0.00907 0.00907 -1.59582 D22 0.31983 0.00004 0.00000 -0.00929 -0.00925 0.31057 D23 -2.78153 -0.00005 0.00000 -0.01578 -0.01574 -2.79727 D24 2.43815 -0.00046 0.00000 -0.01207 -0.01207 2.42608 D25 -0.66321 -0.00055 0.00000 -0.01856 -0.01856 -0.68177 D26 -1.97040 0.00018 0.00000 0.00346 0.00342 -1.96698 D27 1.21143 0.00009 0.00000 -0.00304 -0.00307 1.20836 D28 -1.24277 0.00019 0.00000 -0.03078 -0.03075 -1.27352 D29 3.07982 -0.00055 0.00000 -0.04221 -0.04224 3.03758 D30 1.06144 -0.00117 0.00000 -0.05025 -0.05025 1.01119 D31 1.60020 -0.00009 0.00000 -0.00027 -0.00025 1.59994 D32 -0.48242 0.00008 0.00000 0.00201 0.00201 -0.48041 D33 -2.60981 0.00004 0.00000 0.00143 0.00144 -2.60837 D34 -1.50065 -0.00017 0.00000 -0.00672 -0.00672 -1.50737 D35 2.69991 0.00001 0.00000 -0.00444 -0.00445 2.69546 D36 0.57253 -0.00003 0.00000 -0.00502 -0.00502 0.56750 D37 1.35772 -0.00142 0.00000 -0.13213 -0.13213 1.22559 D38 -1.52732 0.00103 0.00000 0.10269 0.10269 -1.42463 Item Value Threshold Converged? Maximum Force 0.017436 0.000450 NO RMS Force 0.004080 0.000300 NO Maximum Displacement 0.281519 0.001800 NO RMS Displacement 0.058735 0.001200 NO Predicted change in Energy=-2.289847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.619177 2.642674 1.239475 2 6 0 1.057612 2.190719 0.349684 3 1 0 0.534285 2.575559 -0.525931 4 1 0 2.102932 2.483633 0.284371 5 6 0 0.956530 0.677047 0.418064 6 1 0 1.530680 0.288204 1.259670 7 6 0 -0.502849 0.241289 0.576732 8 1 0 -0.908226 0.770123 1.448327 9 6 0 -1.343642 0.483299 -0.616729 10 1 0 -0.856885 0.653434 -1.566729 11 6 0 -2.821776 0.536614 -0.516111 12 1 0 -3.169879 1.564246 -0.347967 13 1 0 -3.189603 -0.063359 0.318329 14 1 0 -3.302322 0.191895 -1.432328 15 8 0 1.544994 0.192304 -0.781802 16 8 0 2.167391 -1.062661 -0.515098 17 1 0 1.386653 -1.624110 -0.377396 18 8 0 -0.651297 -1.116533 1.069222 19 8 0 -0.308870 -2.045984 0.036413 20 1 0 -1.123014 -2.076314 -0.478194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090053 0.000000 3 H 1.768719 1.090264 0.000000 4 H 1.771735 1.087546 1.767963 0.000000 5 C 2.156899 1.518584 2.161889 2.143796 0.000000 6 H 2.524832 2.161349 3.068088 2.469531 1.090480 7 C 2.732183 2.507364 2.782145 3.450170 1.531290 8 H 2.425495 2.662636 3.039429 3.654857 2.132468 9 C 3.458475 3.100848 2.812900 4.085607 2.529649 10 H 3.743075 3.114672 2.590980 3.941663 2.688575 11 C 4.399742 4.305267 3.926899 5.355782 3.894612 12 H 4.247343 4.330227 3.843859 5.389588 4.289659 13 H 4.762135 4.808398 4.641552 5.873605 4.212905 14 H 5.340692 5.116629 4.606838 6.116852 4.668740 15 O 3.308627 2.347652 2.601328 2.588090 1.421600 16 O 4.382351 3.544565 3.987956 3.635863 2.315936 17 H 4.626958 3.897414 4.287868 4.221912 2.472466 18 O 3.971741 3.791573 4.193049 4.600321 2.495204 19 O 4.928706 4.462630 4.731363 5.137674 3.026845 20 H 5.315493 4.862930 4.938506 5.637494 3.564938 6 7 8 9 10 6 H 0.000000 7 C 2.145658 0.000000 8 H 2.493211 1.097121 0.000000 9 C 3.438119 1.479814 2.129861 0.000000 10 H 3.717848 2.211251 3.017750 1.080916 0.000000 11 C 4.707333 2.580493 2.752312 1.482514 2.231198 12 H 5.129136 3.117424 2.995393 2.139117 2.768556 13 H 4.826054 2.716289 2.678856 2.140266 3.083636 14 H 5.532995 3.446129 3.790015 2.141622 2.492237 15 O 2.043773 2.457982 3.365359 2.907945 2.568613 16 O 2.319491 3.165843 4.083327 3.837665 3.632788 17 H 2.521443 2.821399 3.785775 3.457306 3.411038 18 O 2.602034 1.451986 1.941444 2.425126 3.181712 19 O 3.213835 2.358217 3.206741 2.809736 3.187043 20 H 3.956414 2.620831 3.443810 2.572837 2.950807 11 12 13 14 15 11 C 0.000000 12 H 1.097942 0.000000 13 H 1.091584 1.758817 0.000000 14 H 1.090508 1.754060 1.772755 0.000000 15 O 4.388374 4.929551 4.867449 4.890772 0.000000 16 O 5.239224 5.951052 5.512766 5.686209 1.425989 17 H 4.732742 5.561337 4.884884 5.137824 1.867612 18 O 3.155497 3.941860 2.848862 3.872683 3.156428 19 O 3.645517 4.622432 3.508404 4.015726 3.019308 20 H 3.116830 4.178552 2.992863 3.287024 3.515262 16 17 18 19 20 16 O 0.000000 17 H 0.971462 0.000000 18 O 3.233879 2.550212 0.000000 19 O 2.720838 1.795554 1.431024 0.000000 20 H 3.443199 2.552073 1.881009 0.963623 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 0.670554 2.640820 1.227033 2 6 0 1.099777 2.175465 0.339661 3 1 0 0.581879 2.563501 -0.537770 4 1 0 2.149908 2.449804 0.270963 5 6 0 0.972629 0.664255 0.418234 6 1 0 1.541223 0.271112 1.261613 7 6 0 -0.493831 0.254879 0.581804 8 1 0 -0.888698 0.796408 1.450425 9 6 0 -1.332092 0.503501 -0.612078 10 1 0 -0.843883 0.658895 -1.563857 11 6 0 -2.808932 0.583056 -0.509780 12 1 0 -3.138955 1.617649 -0.347987 13 1 0 -3.185835 -0.004926 0.329134 14 1 0 -3.296735 0.240649 -1.423023 15 8 0 1.550828 0.161468 -0.779195 16 8 0 2.151821 -1.102287 -0.505017 17 1 0 1.361695 -1.649216 -0.362513 18 8 0 -0.665009 -1.096880 1.083509 19 8 0 -0.340253 -2.038934 0.056426 20 1 0 -1.155566 -2.058574 -0.456846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9148176 1.3732034 0.9800110 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 512.8940360242 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 = 512.8820480867 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-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.001037 -0.001312 0.009644 Ang= 1.12 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) = -497.835470661 A.U. after 13 cycles NFock= 13 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 0.000084434 0.000335847 -0.000154788 2 6 -0.000095411 0.000525940 0.001176527 3 1 0.000085983 0.000017455 0.000029889 4 1 -0.000090740 0.000290463 -0.000039622 5 6 0.000668871 0.002353535 -0.003818935 6 1 0.000430864 0.000341701 0.000301194 7 6 -0.000776800 -0.002605617 0.004208549 8 1 -0.000079272 0.000934591 -0.000556737 9 6 -0.001070737 0.000937045 -0.001479073 10 1 0.000040080 0.000123898 0.000121785 11 6 -0.000387893 -0.000325571 -0.000319743 12 1 -0.000078426 -0.000034732 0.000106529 13 1 -0.000120924 0.000058421 0.000086933 14 1 -0.000261541 0.000168108 0.000075233 15 8 0.002537057 -0.002461207 0.003833397 16 8 -0.002210132 0.002536504 -0.000481324 17 1 0.001964043 -0.003190726 -0.003434798 18 8 0.001888581 -0.000893021 -0.003285737 19 8 -0.004009928 0.002193988 0.005673083 20 1 0.001481890 -0.001306623 -0.002042363 ------------------------------------------------------------------- Cartesian Forces: Max 0.005673083 RMS 0.001801902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013203612 RMS 0.002178888 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= -1.51D-03 DEPred=-2.29D-03 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.6066D-01 Trust test= 6.58D-01 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00362 0.00528 0.00759 0.00852 Eigenvalues --- 0.00870 0.00883 0.01010 0.01227 0.04020 Eigenvalues --- 0.04401 0.04823 0.05170 0.05592 0.05702 Eigenvalues --- 0.07095 0.07267 0.07280 0.08503 0.15350 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.16364 0.18887 Eigenvalues --- 0.19480 0.20563 0.21811 0.22806 0.25058 Eigenvalues --- 0.28390 0.29847 0.33098 0.33149 0.33339 Eigenvalues --- 0.33561 0.33980 0.34051 0.34139 0.34178 Eigenvalues --- 0.34314 0.34673 0.35303 0.36189 0.36976 Eigenvalues --- 0.39038 0.43168 0.50694 0.52071 RFO step: Lambda=-4.23213012D-03 EMin= 2.33844406D-03 Quartic linear search produced a step of -0.24253. Iteration 1 RMS(Cart)= 0.08889367 RMS(Int)= 0.02474081 Iteration 2 RMS(Cart)= 0.03568072 RMS(Int)= 0.00458805 Iteration 3 RMS(Cart)= 0.00561133 RMS(Int)= 0.00008354 Iteration 4 RMS(Cart)= 0.00009834 RMS(Int)= 0.00003795 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 -0.00002 0.00283 -0.01508 -0.01225 2.04766 R2 2.06030 -0.00006 0.00239 -0.01282 -0.01043 2.04987 R3 2.05516 -0.00001 0.00284 -0.01507 -0.01224 2.04293 R4 2.86971 0.00112 0.00548 -0.02615 -0.02067 2.84903 R5 2.06071 0.00034 0.00233 -0.01163 -0.00930 2.05141 R6 2.89372 0.00370 0.00636 -0.02368 -0.01732 2.87640 R7 2.68643 0.00208 0.00602 -0.02805 -0.02203 2.66440 R8 2.07326 0.00004 0.00244 -0.01288 -0.01044 2.06282 R9 2.79644 0.00236 0.00503 -0.02133 -0.01629 2.78015 R10 2.74386 0.00019 0.00705 -0.03705 -0.03000 2.71385 R11 2.04264 -0.00007 0.00247 -0.01325 -0.01079 2.03185 R12 2.80155 0.00084 0.00502 -0.02473 -0.01971 2.78184 R13 2.07481 0.00001 0.00322 -0.01709 -0.01387 2.06094 R14 2.06279 0.00007 0.00268 -0.01409 -0.01140 2.05139 R15 2.06076 0.00000 0.00302 -0.01601 -0.01300 2.04776 R16 2.69473 -0.00026 0.01087 -0.05828 -0.04741 2.64732 R17 1.83580 -0.00022 0.00503 -0.02710 -0.02207 1.81373 R18 2.70424 -0.00380 0.01113 -0.06688 -0.05576 2.64849 R19 1.82098 -0.00012 0.00546 -0.02922 -0.02376 1.79722 A1 1.89248 -0.00021 -0.00057 0.00205 0.00147 1.89395 A2 1.90070 -0.00035 -0.00099 0.00405 0.00306 1.90376 A3 1.92810 0.00050 0.00071 -0.00115 -0.00044 1.92766 A4 1.89448 -0.00020 -0.00100 0.00384 0.00283 1.89732 A5 1.93483 -0.00012 0.00156 -0.00903 -0.00748 1.92736 A6 1.91256 0.00034 0.00020 0.00056 0.00075 1.91331 A7 1.93385 0.00032 -0.00186 0.00015 -0.00178 1.93208 A8 1.93024 -0.00178 0.00226 -0.01962 -0.01736 1.91287 A9 1.84868 -0.00166 -0.00060 -0.00314 -0.00362 1.84506 A10 1.89689 -0.00027 -0.00010 -0.00128 -0.00155 1.89534 A11 1.88795 -0.00036 -0.00150 0.01080 0.00925 1.89720 A12 1.96593 0.00377 0.00163 0.01376 0.01532 1.98125 A13 1.87265 -0.00042 -0.00064 -0.00545 -0.00620 1.86645 A14 1.99477 -0.00047 0.00274 -0.01154 -0.00886 1.98591 A15 1.98089 0.00172 -0.00062 0.01647 0.01590 1.99679 A16 1.93044 -0.00022 -0.00058 -0.00649 -0.00717 1.92327 A17 1.71482 -0.00076 -0.00353 0.00959 0.00609 1.72091 A18 1.94808 0.00004 0.00150 -0.00048 0.00106 1.94914 A19 2.06997 -0.00005 -0.00020 0.00071 0.00052 2.07048 A20 2.11489 -0.00005 0.00165 -0.00895 -0.00730 2.10759 A21 2.09784 0.00011 -0.00150 0.00836 0.00685 2.10469 A22 1.93924 -0.00002 0.00145 -0.00807 -0.00662 1.93262 A23 1.94775 0.00006 0.00109 -0.00550 -0.00441 1.94333 A24 1.95085 0.00042 0.00044 -0.00004 0.00041 1.95126 A25 1.86558 -0.00017 -0.00092 0.00343 0.00249 1.86807 A26 1.85962 -0.00020 -0.00133 0.00608 0.00475 1.86437 A27 1.89655 -0.00014 -0.00096 0.00497 0.00401 1.90056 A28 1.89959 0.01320 0.00363 0.02095 0.02458 1.92417 A29 1.75622 0.00572 0.00225 0.01511 0.01736 1.77358 A30 1.91571 0.00608 0.00348 0.00010 0.00358 1.91929 A31 1.77593 0.00502 0.00215 0.01230 0.01446 1.79039 D1 -1.10342 -0.00001 -0.00054 0.00477 0.00422 -1.09920 D2 1.00120 -0.00132 -0.00040 -0.00976 -0.01017 0.99103 D3 3.13627 0.00120 0.00252 -0.00633 -0.00378 3.13250 D4 3.08146 -0.00001 -0.00132 0.00887 0.00752 3.08898 D5 -1.09711 -0.00131 -0.00119 -0.00567 -0.00687 -1.10397 D6 1.03797 0.00121 0.00173 -0.00223 -0.00047 1.03750 D7 0.99076 0.00009 -0.00119 0.00942 0.00821 0.99897 D8 3.09538 -0.00121 -0.00105 -0.00512 -0.00618 3.08920 D9 -1.05273 0.00130 0.00187 -0.00168 0.00022 -1.05251 D10 -0.94342 0.00091 0.00203 0.08638 0.08832 -0.85509 D11 1.20371 0.00001 0.00263 0.06635 0.06895 1.27266 D12 -2.81815 0.00125 0.00682 0.07041 0.07718 -2.74096 D13 1.18310 0.00001 0.00108 0.07334 0.07440 1.25750 D14 -2.95296 -0.00089 0.00169 0.05330 0.05502 -2.89794 D15 -0.69163 0.00035 0.00588 0.05737 0.06326 -0.62837 D16 -3.00831 0.00176 0.00016 0.09466 0.09483 -2.91348 D17 -0.86118 0.00085 0.00076 0.07462 0.07546 -0.78572 D18 1.40015 0.00209 0.00495 0.07869 0.08369 1.48384 D19 2.57521 0.00055 -0.00555 0.04293 0.03737 2.61258 D20 0.50112 0.00125 -0.00233 0.03896 0.03670 0.53782 D21 -1.59582 -0.00053 -0.00220 0.02474 0.02247 -1.57335 D22 0.31057 0.00093 0.00224 -0.00194 0.00026 0.31084 D23 -2.79727 0.00098 0.00382 -0.00604 -0.00226 -2.79953 D24 2.42608 -0.00012 0.00293 -0.02221 -0.01926 2.40682 D25 -0.68177 -0.00007 0.00450 -0.02630 -0.02178 -0.70355 D26 -1.96698 -0.00113 -0.00083 -0.01449 -0.01530 -1.98228 D27 1.20836 -0.00108 0.00075 -0.01858 -0.01782 1.19053 D28 -1.27352 0.00021 0.00746 -0.00304 0.00441 -1.26911 D29 3.03758 0.00051 0.01024 -0.00757 0.00265 3.04023 D30 1.01119 0.00113 0.01219 -0.00495 0.00727 1.01846 D31 1.59994 -0.00014 0.00006 -0.00541 -0.00534 1.59460 D32 -0.48041 0.00005 -0.00049 -0.00070 -0.00120 -0.48161 D33 -2.60837 -0.00012 -0.00035 -0.00315 -0.00350 -2.61187 D34 -1.50737 -0.00009 0.00163 -0.00942 -0.00778 -1.51515 D35 2.69546 0.00010 0.00108 -0.00471 -0.00364 2.69182 D36 0.56750 -0.00007 0.00122 -0.00716 -0.00594 0.56156 D37 1.22559 0.00723 0.03205 0.38963 0.42167 1.64726 D38 -1.42463 0.00119 -0.02491 0.19836 0.17345 -1.25118 Item Value Threshold Converged? Maximum Force 0.013204 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.863325 0.001800 NO RMS Displacement 0.118344 0.001200 NO Predicted change in Energy=-2.912615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.602988 2.612852 1.275158 2 6 0 1.043161 2.173918 0.387625 3 1 0 0.520585 2.557835 -0.481970 4 1 0 2.081657 2.467903 0.325885 5 6 0 0.944766 0.670380 0.439406 6 1 0 1.510562 0.277486 1.278422 7 6 0 -0.511840 0.259290 0.601187 8 1 0 -0.921301 0.854525 1.419493 9 6 0 -1.319096 0.444221 -0.614767 10 1 0 -0.813226 0.556062 -1.556924 11 6 0 -2.787579 0.514899 -0.539926 12 1 0 -3.119107 1.547720 -0.426854 13 1 0 -3.166609 -0.036143 0.315121 14 1 0 -3.255232 0.132139 -1.439396 15 8 0 1.530311 0.207947 -0.756932 16 8 0 2.112985 -1.050207 -0.556779 17 1 0 1.405974 -1.637004 -0.834248 18 8 0 -0.700458 -1.045928 1.169728 19 8 0 -0.361071 -2.030234 0.231530 20 1 0 -1.075579 -1.975581 -0.393756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083573 0.000000 3 H 1.759920 1.084746 0.000000 4 H 1.763119 1.081070 1.760017 0.000000 5 C 2.142077 1.507644 2.142744 2.129905 0.000000 6 H 2.505521 2.146727 3.046149 2.455892 1.085559 7 C 2.690044 2.475770 2.742707 3.417599 1.522126 8 H 2.331524 2.581600 2.931870 3.580045 2.115818 9 C 3.459652 3.094657 2.805250 4.067584 2.507489 10 H 3.775810 3.137659 2.634706 3.947208 2.662506 11 C 4.380854 4.276361 3.888560 5.317265 3.861821 12 H 4.229108 4.287188 3.777662 5.334913 4.246787 13 H 4.706242 4.755186 4.578153 5.815037 4.173491 14 H 5.329973 5.097357 4.588841 6.087232 4.632449 15 O 3.282207 2.326449 2.572377 2.565906 1.409940 16 O 4.365099 3.525820 3.944528 3.627282 2.305980 17 H 4.812033 4.018425 4.301708 4.318880 2.675618 18 O 3.885455 3.744235 4.148031 4.560618 2.487135 19 O 4.855597 4.435214 4.726180 5.119478 3.006948 20 H 5.163002 4.724189 4.807014 5.498234 3.431773 6 7 8 9 10 6 H 0.000000 7 C 2.132859 0.000000 8 H 2.503364 1.091599 0.000000 9 C 3.408655 1.471192 2.113008 0.000000 10 H 3.676517 2.199170 2.993296 1.075209 0.000000 11 C 4.672982 2.558605 2.727207 1.472086 2.221272 12 H 5.094634 3.084601 2.952942 2.119684 2.752733 13 H 4.785628 2.686431 2.656000 2.123381 3.064910 14 H 5.488211 3.421454 3.760628 2.127447 2.481314 15 O 2.036637 2.453059 3.341450 2.862718 2.500667 16 O 2.343853 3.153629 4.091522 3.743776 3.484695 17 H 2.852996 3.055228 4.086964 3.435939 3.202600 18 O 2.579117 1.436109 1.929476 2.405759 3.164446 19 O 3.150327 2.324069 3.169692 2.785131 3.176781 20 H 3.815837 2.510451 3.364696 2.442046 2.798393 11 12 13 14 15 11 C 0.000000 12 H 1.090603 0.000000 13 H 1.085549 1.749687 0.000000 14 H 1.083629 1.745749 1.764796 0.000000 15 O 4.334222 4.849849 4.823892 4.834556 0.000000 16 O 5.144450 5.843021 5.446343 5.567290 1.400901 17 H 4.722626 5.548405 4.979189 5.022242 1.850752 18 O 3.116917 3.889209 2.798557 3.836958 3.203209 19 O 3.600109 4.565303 3.443027 3.980455 3.092545 20 H 3.025690 4.073175 2.938764 3.207295 3.419116 16 17 18 19 20 16 O 0.000000 17 H 0.959784 0.000000 18 O 3.300956 2.966875 0.000000 19 O 2.775398 2.100704 1.401520 0.000000 20 H 3.324129 2.542984 1.857271 0.951048 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 0.738065 2.560781 1.283112 2 6 0 1.165874 2.108439 0.396266 3 1 0 0.673691 2.526540 -0.475297 4 1 0 2.218579 2.349911 0.349194 5 6 0 0.990869 0.611411 0.431914 6 1 0 1.526119 0.182439 1.273299 7 6 0 -0.486489 0.273267 0.573124 8 1 0 -0.874899 0.880795 1.392659 9 6 0 -1.268963 0.510350 -0.649960 10 1 0 -0.747012 0.605229 -1.585181 11 6 0 -2.732762 0.654753 -0.591002 12 1 0 -3.012877 1.701958 -0.471371 13 1 0 -3.149257 0.115641 0.254165 14 1 0 -3.208567 0.304693 -1.499473 15 8 0 1.566302 0.131127 -0.762295 16 8 0 2.082123 -1.156801 -0.568152 17 1 0 1.349624 -1.704329 -0.859433 18 8 0 -0.747642 -1.025985 1.126435 19 8 0 -0.447500 -2.017381 0.182345 20 1 0 -1.150907 -1.920663 -0.450392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9170908 1.3777806 1.0051723 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.9881968611 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.9761035128 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.58D-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-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.002926 0.005511 0.018530 Ang= 2.24 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) = -497.831416729 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.001168680 0.002107562 0.003096199 2 6 0.001330367 0.002139384 -0.000273613 3 1 -0.001566422 0.002259293 -0.002996697 4 1 0.004003576 0.002307432 -0.000497622 5 6 -0.000994487 -0.000927419 0.003061760 6 1 0.002471210 -0.001759819 0.002473913 7 6 0.000008029 -0.001193956 0.006476491 8 1 -0.001456734 0.002805482 0.002122834 9 6 -0.000712997 -0.000162011 -0.003625593 10 1 0.001388560 0.001267169 -0.003769835 11 6 -0.001160994 -0.000655575 -0.000561051 12 1 -0.002314073 0.004400643 0.000511549 13 1 -0.001990657 -0.001886840 0.003010251 14 1 -0.002825205 -0.001195756 -0.003539203 15 8 0.001357325 0.009474480 -0.006794712 16 8 0.009718709 -0.005735200 -0.001296195 17 1 -0.004022619 -0.005286878 0.004502695 18 8 -0.002136671 0.004686508 0.008719164 19 8 0.012607867 -0.010973907 -0.001805283 20 1 -0.012536106 -0.001670593 -0.008815054 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607867 RMS 0.004463648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016003996 RMS 0.004389125 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= 4.05D-03 DEPred=-2.91D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.28D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78512. Iteration 1 RMS(Cart)= 0.07250496 RMS(Int)= 0.01568334 Iteration 2 RMS(Cart)= 0.02615854 RMS(Int)= 0.00194642 Iteration 3 RMS(Cart)= 0.00189246 RMS(Int)= 0.00000697 Iteration 4 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000614 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04766 0.00386 0.00961 0.00000 0.00961 2.05727 R2 2.04987 0.00396 0.00819 0.00000 0.00819 2.05806 R3 2.04293 0.00450 0.00961 0.00000 0.00961 2.05253 R4 2.84903 0.00898 0.01623 0.00000 0.01623 2.86527 R5 2.05141 0.00384 0.00730 0.00000 0.00730 2.05871 R6 2.87640 0.01175 0.01360 0.00000 0.01360 2.89000 R7 2.66440 0.00648 0.01730 0.00000 0.01730 2.68170 R8 2.06282 0.00367 0.00819 0.00000 0.00819 2.07102 R9 2.78015 0.01099 0.01279 0.00000 0.01279 2.79294 R10 2.71385 0.00675 0.02356 0.00000 0.02356 2.73741 R11 2.03185 0.00409 0.00847 0.00000 0.00847 2.04032 R12 2.78184 0.00827 0.01547 0.00000 0.01547 2.79731 R13 2.06094 0.00492 0.01089 0.00000 0.01089 2.07183 R14 2.05139 0.00402 0.00895 0.00000 0.00895 2.06034 R15 2.04776 0.00458 0.01021 0.00000 0.01021 2.05797 R16 2.64732 0.01273 0.03722 0.00000 0.03722 2.68454 R17 1.81373 0.00489 0.01733 0.00000 0.01733 1.83106 R18 2.64849 0.01600 0.04377 0.00000 0.04377 2.69226 R19 1.79722 0.01512 0.01866 0.00000 0.01866 1.81588 A1 1.89395 -0.00067 -0.00116 0.00000 -0.00115 1.89279 A2 1.90376 -0.00091 -0.00241 0.00000 -0.00241 1.90136 A3 1.92766 0.00044 0.00035 0.00000 0.00035 1.92800 A4 1.89732 -0.00116 -0.00222 0.00000 -0.00222 1.89509 A5 1.92736 0.00098 0.00587 0.00000 0.00587 1.93323 A6 1.91331 0.00125 -0.00059 0.00000 -0.00059 1.91272 A7 1.93208 -0.00027 0.00139 0.00000 0.00141 1.93348 A8 1.91287 0.00021 0.01363 0.00000 0.01363 1.92651 A9 1.84506 0.00030 0.00284 0.00000 0.00282 1.84789 A10 1.89534 0.00046 0.00122 0.00000 0.00125 1.89658 A11 1.89720 -0.00167 -0.00726 0.00000 -0.00725 1.88995 A12 1.98125 0.00092 -0.01203 0.00000 -0.01202 1.96923 A13 1.86645 -0.00203 0.00487 0.00000 0.00489 1.87134 A14 1.98591 0.00262 0.00696 0.00000 0.00697 1.99288 A15 1.99679 0.00117 -0.01248 0.00000 -0.01248 1.98430 A16 1.92327 -0.00085 0.00563 0.00000 0.00565 1.92892 A17 1.72091 0.00137 -0.00478 0.00000 -0.00479 1.71612 A18 1.94914 -0.00261 -0.00083 0.00000 -0.00084 1.94830 A19 2.07048 0.00007 -0.00040 0.00000 -0.00040 2.07008 A20 2.10759 0.00115 0.00573 0.00000 0.00573 2.11332 A21 2.10469 -0.00123 -0.00538 0.00000 -0.00538 2.09931 A22 1.93262 0.00084 0.00520 0.00000 0.00520 1.93782 A23 1.94333 0.00049 0.00346 0.00000 0.00347 1.94680 A24 1.95126 0.00101 -0.00032 0.00000 -0.00032 1.95094 A25 1.86807 -0.00075 -0.00196 0.00000 -0.00195 1.86612 A26 1.86437 -0.00101 -0.00373 0.00000 -0.00373 1.86064 A27 1.90056 -0.00074 -0.00315 0.00000 -0.00315 1.89741 A28 1.92417 -0.00570 -0.01930 0.00000 -0.01930 1.90487 A29 1.77358 0.00506 -0.01363 0.00000 -0.01363 1.75995 A30 1.91929 0.00663 -0.00281 0.00000 -0.00281 1.91648 A31 1.79039 0.00137 -0.01135 0.00000 -0.01135 1.77904 D1 -1.09920 -0.00070 -0.00331 0.00000 -0.00331 -1.10251 D2 0.99103 -0.00016 0.00799 0.00000 0.00799 0.99902 D3 3.13250 0.00124 0.00296 0.00000 0.00296 3.13546 D4 3.08898 -0.00078 -0.00590 0.00000 -0.00590 3.08308 D5 -1.10397 -0.00024 0.00539 0.00000 0.00539 -1.09858 D6 1.03750 0.00117 0.00037 0.00000 0.00037 1.03786 D7 0.99897 -0.00075 -0.00645 0.00000 -0.00644 0.99252 D8 3.08920 -0.00021 0.00485 0.00000 0.00485 3.09405 D9 -1.05251 0.00119 -0.00017 0.00000 -0.00018 -1.05269 D10 -0.85509 -0.00036 -0.06934 0.00000 -0.06933 -0.92442 D11 1.27266 -0.00122 -0.05413 0.00000 -0.05413 1.21853 D12 -2.74096 -0.00137 -0.06060 0.00000 -0.06059 -2.80155 D13 1.25750 -0.00028 -0.05841 0.00000 -0.05841 1.19909 D14 -2.89794 -0.00113 -0.04320 0.00000 -0.04321 -2.94114 D15 -0.62837 -0.00129 -0.04967 0.00000 -0.04967 -0.67804 D16 -2.91348 -0.00146 -0.07445 0.00000 -0.07446 -2.98793 D17 -0.78572 -0.00232 -0.05924 0.00000 -0.05925 -0.84498 D18 1.48384 -0.00247 -0.06571 0.00000 -0.06572 1.41813 D19 2.61258 -0.00409 -0.02934 0.00000 -0.02934 2.58324 D20 0.53782 -0.00309 -0.02881 0.00000 -0.02882 0.50899 D21 -1.57335 -0.00310 -0.01764 0.00000 -0.01763 -1.59098 D22 0.31084 0.00064 -0.00021 0.00000 -0.00020 0.31064 D23 -2.79953 0.00097 0.00177 0.00000 0.00178 -2.79775 D24 2.40682 -0.00080 0.01512 0.00000 0.01512 2.42194 D25 -0.70355 -0.00048 0.01710 0.00000 0.01710 -0.68645 D26 -1.98228 -0.00099 0.01202 0.00000 0.01201 -1.97027 D27 1.19053 -0.00066 0.01399 0.00000 0.01399 1.20453 D28 -1.26911 -0.00443 -0.00346 0.00000 -0.00346 -1.27257 D29 3.04023 -0.00326 -0.00208 0.00000 -0.00207 3.03816 D30 1.01846 -0.00206 -0.00571 0.00000 -0.00572 1.01274 D31 1.59460 -0.00024 0.00419 0.00000 0.00419 1.59879 D32 -0.48161 -0.00017 0.00094 0.00000 0.00094 -0.48067 D33 -2.61187 -0.00029 0.00275 0.00000 0.00275 -2.60912 D34 -1.51515 0.00007 0.00611 0.00000 0.00611 -1.50904 D35 2.69182 0.00014 0.00286 0.00000 0.00286 2.69468 D36 0.56156 0.00002 0.00466 0.00000 0.00467 0.56623 D37 1.64726 -0.01016 -0.33106 0.00000 -0.33106 1.31620 D38 -1.25118 -0.00512 -0.13618 0.00000 -0.13618 -1.38736 Item Value Threshold Converged? Maximum Force 0.016004 0.000450 NO RMS Force 0.004389 0.000300 NO Maximum Displacement 0.673614 0.001800 NO RMS Displacement 0.092729 0.001200 NO Predicted change in Energy=-7.374760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.615393 2.636937 1.247732 2 6 0 1.054296 2.188231 0.358233 3 1 0 0.530745 2.572771 -0.515903 4 1 0 2.097971 2.481985 0.293558 5 6 0 0.954660 0.676649 0.422714 6 1 0 1.527387 0.287066 1.263578 7 6 0 -0.503892 0.245353 0.582180 8 1 0 -0.910538 0.788376 1.442900 9 6 0 -1.337698 0.475082 -0.616303 10 1 0 -0.846937 0.633131 -1.564936 11 6 0 -2.813825 0.531450 -0.521014 12 1 0 -3.158959 1.560228 -0.364443 13 1 0 -3.183677 -0.058491 0.317976 14 1 0 -3.291451 0.178447 -1.433839 15 8 0 1.542551 0.197337 -0.776650 16 8 0 2.157094 -1.058435 -0.524714 17 1 0 1.380053 -1.635387 -0.477787 18 8 0 -0.660197 -1.101821 1.091158 19 8 0 -0.317777 -2.043325 0.078220 20 1 0 -1.113310 -2.053503 -0.460662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088661 0.000000 3 H 1.766831 1.089078 0.000000 4 H 1.769886 1.086154 1.766258 0.000000 5 C 2.153714 1.516233 2.157773 2.140812 0.000000 6 H 2.520689 2.158214 3.063379 2.466611 1.089423 7 C 2.723129 2.500575 2.773650 3.443184 1.529321 8 H 2.404939 2.645122 3.016334 3.638739 2.128903 9 C 3.458729 3.099393 2.810953 4.081584 2.524894 10 H 3.750299 3.119551 2.600131 3.942682 2.682983 11 C 4.395575 4.298879 3.918312 5.347322 3.887569 12 H 4.243129 4.320668 3.829112 5.377538 4.280443 13 H 4.750022 4.796853 4.627724 5.860923 4.204431 14 H 5.338391 5.112364 4.602671 6.110324 4.660950 15 O 3.302937 2.343077 2.595078 2.583302 1.419094 16 O 4.378833 3.540705 3.978787 3.634231 2.313868 17 H 4.670640 3.927480 4.293178 4.250075 2.517414 18 O 3.953474 3.781680 4.183732 4.592093 2.493499 19 O 4.913595 4.457248 4.730890 5.134261 3.022587 20 H 5.282732 4.833364 4.910029 5.608193 3.537031 6 7 8 9 10 6 H 0.000000 7 C 2.142927 0.000000 8 H 2.495385 1.095935 0.000000 9 C 3.431911 1.477961 2.126249 0.000000 10 H 3.709132 2.208655 3.012511 1.079690 0.000000 11 C 4.700065 2.575787 2.746902 1.480273 2.229072 12 H 5.121838 3.110365 2.986242 2.134939 2.765165 13 H 4.817437 2.709866 2.673911 2.136637 3.079619 14 H 5.523500 3.440827 3.783700 2.138576 2.489894 15 O 2.042256 2.456960 3.360561 2.898048 2.553617 16 O 2.324843 3.163215 4.085656 3.817543 3.601064 17 H 2.598055 2.865304 3.848438 3.443753 3.359695 18 O 2.596971 1.448575 1.938876 2.420961 3.178013 19 O 3.200067 2.350886 3.198789 2.804456 3.184869 20 H 3.927410 2.596854 3.426506 2.543289 2.916913 11 12 13 14 15 11 C 0.000000 12 H 1.096365 0.000000 13 H 1.090287 1.756860 0.000000 14 H 1.089030 1.752278 1.771048 0.000000 15 O 4.376641 4.912390 4.858074 4.878506 0.000000 16 O 5.218983 5.928196 5.498532 5.660656 1.420598 17 H 4.720770 5.552246 4.893616 5.101664 1.864029 18 O 3.147187 3.930533 2.838010 3.864996 3.166799 19 O 3.635767 4.610190 3.494343 4.008157 3.035159 20 H 3.094734 4.153672 2.978720 3.266952 3.495672 16 17 18 19 20 16 O 0.000000 17 H 0.968953 0.000000 18 O 3.248085 2.628479 0.000000 19 O 2.731031 1.832535 1.424684 0.000000 20 H 3.419036 2.528235 1.875942 0.960921 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 0.686061 2.624017 1.239333 2 6 0 1.114610 2.161570 0.351825 3 1 0 0.601851 2.556248 -0.524188 4 1 0 2.165386 2.428893 0.287482 5 6 0 0.977086 0.653175 0.421061 6 1 0 1.538917 0.252117 1.263879 7 6 0 -0.491989 0.259048 0.580131 8 1 0 -0.885896 0.814880 1.438595 9 6 0 -1.318410 0.505673 -0.620108 10 1 0 -0.822761 0.648298 -1.568643 11 6 0 -2.792771 0.599285 -0.526810 12 1 0 -3.112218 1.636885 -0.373982 13 1 0 -3.178237 0.021523 0.313626 14 1 0 -3.278041 0.255379 -1.439075 15 8 0 1.554163 0.155393 -0.776028 16 8 0 2.136785 -1.114543 -0.519289 17 1 0 1.345489 -1.671707 -0.471453 18 8 0 -0.682556 -1.082127 1.093262 19 8 0 -0.362658 -2.035201 0.083787 20 1 0 -1.157579 -2.027217 -0.456034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9150398 1.3748902 0.9852585 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.5791525193 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.5671280765 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 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000590 0.001055 0.004058 Ang= 0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.002320 -0.004474 -0.014472 Ang= -1.76 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) = -497.835988151 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000184827 0.000732186 0.000539765 2 6 0.000120245 0.000848025 0.000861081 3 1 -0.000258192 0.000510534 -0.000620385 4 1 0.000773384 0.000705160 -0.000137397 5 6 0.000424641 0.001699226 -0.002312382 6 1 0.000842177 -0.000156497 0.000705385 7 6 -0.000528113 -0.002218841 0.004662989 8 1 -0.000367026 0.001265026 0.000064257 9 6 -0.001029573 0.000706261 -0.001938215 10 1 0.000335296 0.000400919 -0.000691029 11 6 -0.000535016 -0.000391599 -0.000367864 12 1 -0.000564523 0.000889696 0.000233139 13 1 -0.000522797 -0.000375837 0.000698275 14 1 -0.000815033 -0.000090269 -0.000696528 15 8 0.002348726 -0.000372819 0.001668040 16 8 0.000373744 0.001000662 -0.001697887 17 1 -0.000141747 -0.003378789 -0.000099692 18 8 0.001394857 -0.000109881 -0.000967173 19 8 -0.000059433 -0.000078843 0.003215508 20 1 -0.001606789 -0.001584321 -0.003119888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662989 RMS 0.001318682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006513103 RMS 0.001531421 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00362 0.00568 0.00800 0.00852 Eigenvalues --- 0.00872 0.00885 0.01214 0.03182 0.04178 Eigenvalues --- 0.04599 0.04982 0.05520 0.05603 0.05705 Eigenvalues --- 0.07099 0.07288 0.07400 0.08486 0.15273 Eigenvalues --- 0.15992 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16109 0.17102 0.19039 Eigenvalues --- 0.19668 0.20960 0.21977 0.24715 0.28245 Eigenvalues --- 0.28529 0.29732 0.33104 0.33166 0.33376 Eigenvalues --- 0.33626 0.33980 0.34055 0.34138 0.34178 Eigenvalues --- 0.34317 0.34725 0.35342 0.36331 0.36770 Eigenvalues --- 0.38781 0.41958 0.51352 0.52819 RFO step: Lambda=-7.83173977D-04 EMin= 2.54419632D-03 Quartic linear search produced a step of 0.05079. Iteration 1 RMS(Cart)= 0.04373660 RMS(Int)= 0.00058838 Iteration 2 RMS(Cart)= 0.00075709 RMS(Int)= 0.00001534 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 0.00082 -0.00013 0.00105 0.00091 2.05818 R2 2.05806 0.00080 -0.00011 0.00124 0.00113 2.05919 R3 2.05253 0.00094 -0.00013 0.00141 0.00128 2.05381 R4 2.86527 0.00279 -0.00023 0.00663 0.00641 2.87167 R5 2.05871 0.00104 -0.00010 0.00189 0.00178 2.06049 R6 2.89000 0.00466 -0.00019 0.01293 0.01274 2.90274 R7 2.68170 0.00211 -0.00024 0.00213 0.00189 2.68359 R8 2.07102 0.00081 -0.00011 0.00127 0.00116 2.07217 R9 2.79294 0.00418 -0.00018 0.00964 0.00946 2.80241 R10 2.73741 0.00137 -0.00033 0.00038 0.00005 2.73746 R11 2.04032 0.00082 -0.00012 0.00118 0.00106 2.04138 R12 2.79731 0.00242 -0.00022 0.00475 0.00454 2.80185 R13 2.07183 0.00104 -0.00015 0.00164 0.00148 2.07331 R14 2.06034 0.00092 -0.00012 0.00141 0.00129 2.06163 R15 2.05797 0.00097 -0.00014 0.00143 0.00129 2.05926 R16 2.68454 0.00188 -0.00052 -0.00009 -0.00060 2.68394 R17 1.83106 0.00212 -0.00024 0.00135 0.00111 1.83217 R18 2.69226 0.00063 -0.00061 -0.00284 -0.00344 2.68882 R19 1.81588 0.00310 -0.00026 0.00343 0.00317 1.81905 A1 1.89279 -0.00032 0.00002 -0.00148 -0.00147 1.89133 A2 1.90136 -0.00046 0.00003 -0.00184 -0.00181 1.89954 A3 1.92800 0.00050 0.00000 0.00274 0.00273 1.93073 A4 1.89509 -0.00041 0.00003 -0.00252 -0.00249 1.89261 A5 1.93323 0.00014 -0.00008 -0.00004 -0.00012 1.93311 A6 1.91272 0.00052 0.00001 0.00297 0.00297 1.91569 A7 1.93348 -0.00006 -0.00002 -0.00583 -0.00586 1.92762 A8 1.92651 -0.00063 -0.00019 -0.00158 -0.00180 1.92471 A9 1.84789 -0.00017 -0.00004 0.00245 0.00238 1.85027 A10 1.89658 -0.00001 -0.00002 -0.00146 -0.00148 1.89510 A11 1.88995 -0.00058 0.00010 -0.00579 -0.00569 1.88426 A12 1.96923 0.00144 0.00017 0.01201 0.01217 1.98140 A13 1.87134 -0.00049 -0.00007 -0.00797 -0.00806 1.86328 A14 1.99288 0.00050 -0.00010 0.00306 0.00289 1.99577 A15 1.98430 0.00064 0.00017 0.00890 0.00903 1.99334 A16 1.92892 -0.00057 -0.00008 -0.01123 -0.01133 1.91759 A17 1.71612 0.00017 0.00007 0.00318 0.00328 1.71940 A18 1.94830 -0.00037 0.00001 0.00238 0.00233 1.95063 A19 2.07008 -0.00006 0.00001 -0.00013 -0.00014 2.06994 A20 2.11332 0.00022 -0.00008 0.00012 0.00003 2.11334 A21 2.09931 -0.00016 0.00007 -0.00027 -0.00021 2.09910 A22 1.93782 0.00017 -0.00007 -0.00004 -0.00011 1.93771 A23 1.94680 0.00017 -0.00005 0.00046 0.00041 1.94721 A24 1.95094 0.00055 0.00000 0.00339 0.00339 1.95433 A25 1.86612 -0.00030 0.00003 -0.00205 -0.00203 1.86409 A26 1.86064 -0.00038 0.00005 -0.00162 -0.00157 1.85907 A27 1.89741 -0.00027 0.00004 -0.00046 -0.00042 1.89699 A28 1.90487 0.00651 0.00027 0.02068 0.02095 1.92582 A29 1.75995 0.00468 0.00019 0.02587 0.02606 1.78601 A30 1.91648 0.00519 0.00004 0.01761 0.01764 1.93412 A31 1.77904 0.00416 0.00016 0.02210 0.02226 1.80130 D1 -1.10251 -0.00012 0.00005 0.00178 0.00182 -1.10069 D2 0.99902 -0.00059 -0.00011 -0.00490 -0.00500 0.99401 D3 3.13546 0.00069 -0.00004 0.01026 0.01021 -3.13752 D4 3.08308 -0.00014 0.00008 0.00187 0.00195 3.08503 D5 -1.09858 -0.00061 -0.00007 -0.00481 -0.00488 -1.10346 D6 1.03786 0.00068 -0.00001 0.01034 0.01033 1.04820 D7 0.99252 -0.00005 0.00009 0.00311 0.00320 0.99572 D8 3.09405 -0.00052 -0.00007 -0.00357 -0.00363 3.09043 D9 -1.05269 0.00076 0.00000 0.01158 0.01158 -1.04111 D10 -0.92442 0.00060 0.00096 -0.02106 -0.02011 -0.94453 D11 1.21853 -0.00016 0.00075 -0.03926 -0.03851 1.18002 D12 -2.80155 0.00037 0.00084 -0.02451 -0.02364 -2.82519 D13 1.19909 0.00012 0.00081 -0.03021 -0.02941 1.16967 D14 -2.94114 -0.00064 0.00060 -0.04841 -0.04782 -2.98896 D15 -0.67804 -0.00011 0.00069 -0.03366 -0.03295 -0.71098 D16 -2.98793 0.00030 0.00103 -0.03087 -0.02985 -3.01778 D17 -0.84498 -0.00046 0.00082 -0.04906 -0.04825 -0.89323 D18 1.41813 0.00008 0.00091 -0.03431 -0.03338 1.38474 D19 2.58324 -0.00030 0.00041 -0.02435 -0.02396 2.55928 D20 0.50899 0.00016 0.00040 -0.01590 -0.01551 0.49348 D21 -1.59098 -0.00034 0.00025 -0.01768 -0.01741 -1.60838 D22 0.31064 0.00041 0.00000 -0.00574 -0.00574 0.30489 D23 -2.79775 0.00052 -0.00002 0.00402 0.00398 -2.79377 D24 2.42194 -0.00031 -0.00021 -0.02237 -0.02257 2.39936 D25 -0.68645 -0.00020 -0.00024 -0.01262 -0.01285 -0.69930 D26 -1.97027 -0.00060 -0.00017 -0.02341 -0.02357 -1.99384 D27 1.20453 -0.00049 -0.00019 -0.01365 -0.01385 1.19068 D28 -1.27257 -0.00044 0.00005 -0.03498 -0.03493 -1.30750 D29 3.03816 -0.00019 0.00003 -0.03063 -0.03062 3.00754 D30 1.01274 0.00050 0.00008 -0.02038 -0.02028 0.99246 D31 1.59879 -0.00016 -0.00006 -0.01126 -0.01132 1.58747 D32 -0.48067 0.00000 -0.00001 -0.00895 -0.00896 -0.48963 D33 -2.60912 -0.00016 -0.00004 -0.01110 -0.01114 -2.62026 D34 -1.50904 -0.00005 -0.00008 -0.00135 -0.00144 -1.51048 D35 2.69468 0.00011 -0.00004 0.00096 0.00092 2.69560 D36 0.56623 -0.00005 -0.00006 -0.00119 -0.00126 0.56497 D37 1.31620 0.00117 0.00460 0.02211 0.02672 1.34291 D38 -1.38736 -0.00003 0.00189 -0.02083 -0.01894 -1.40630 Item Value Threshold Converged? Maximum Force 0.006513 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.217076 0.001800 NO RMS Displacement 0.043882 0.001200 NO Predicted change in Energy=-4.012935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.593530 2.649611 1.217884 2 6 0 1.047640 2.190906 0.340611 3 1 0 0.531842 2.559830 -0.545527 4 1 0 2.089111 2.496464 0.284312 5 6 0 0.960388 0.676030 0.423043 6 1 0 1.526029 0.307998 1.279491 7 6 0 -0.502857 0.234644 0.576620 8 1 0 -0.906709 0.774139 1.441642 9 6 0 -1.346895 0.490060 -0.615673 10 1 0 -0.861443 0.677856 -1.562251 11 6 0 -2.824857 0.543223 -0.510187 12 1 0 -3.169161 1.567080 -0.318067 13 1 0 -3.190543 -0.072215 0.313053 14 1 0 -3.311212 0.220355 -1.430343 15 8 0 1.580383 0.183224 -0.755695 16 8 0 2.234946 -1.049119 -0.490988 17 1 0 1.494924 -1.674921 -0.463579 18 8 0 -0.666830 -1.117011 1.071178 19 8 0 -0.373380 -2.066966 0.053334 20 1 0 -1.183015 -2.089108 -0.466859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089144 0.000000 3 H 1.766773 1.089675 0.000000 4 H 1.769682 1.086829 1.765711 0.000000 5 C 2.159023 1.519624 2.161130 2.146448 0.000000 6 H 2.521211 2.157706 3.064286 2.469175 1.090367 7 C 2.728617 2.507330 2.781422 3.452473 1.536065 8 H 2.412090 2.653107 3.034297 3.644277 2.129136 9 C 3.433779 3.088876 2.796162 4.079432 2.537138 10 H 3.705930 3.091085 2.552802 3.927200 2.694525 11 C 4.371323 4.293594 3.916042 5.347286 3.900851 12 H 4.205813 4.313285 3.838582 5.373643 4.289102 13 H 4.748291 4.804651 4.639070 5.871430 4.219265 14 H 5.306731 5.100876 4.585314 6.106079 4.678594 15 O 3.309374 2.348721 2.606120 2.586792 1.420097 16 O 4.392618 3.549510 3.990996 3.632288 2.331542 17 H 4.726670 3.973840 4.343657 4.279351 2.568812 18 O 3.974603 3.796769 4.191624 4.612111 2.506574 19 O 4.953503 4.497922 4.752400 5.190579 3.072402 20 H 5.333848 4.893501 4.955760 5.683180 3.609999 6 7 8 9 10 6 H 0.000000 7 C 2.148438 0.000000 8 H 2.482296 1.096546 0.000000 9 C 3.446517 1.482970 2.122971 0.000000 10 H 3.729922 2.213547 3.005776 1.080251 0.000000 11 C 4.710466 2.582258 2.746315 1.482675 2.231583 12 H 5.116863 3.112078 2.973890 2.137568 2.768444 13 H 4.829556 2.717956 2.684386 2.139561 3.082869 14 H 5.545248 3.451805 3.786371 2.143588 2.495611 15 O 2.039731 2.473378 3.370919 2.946644 2.618723 16 O 2.340710 3.206774 4.114526 3.900538 3.703738 17 H 2.640308 2.952894 3.923723 3.575781 3.506438 18 O 2.623485 1.448601 1.941966 2.427062 3.192863 19 O 3.278974 2.363895 3.206823 2.816679 3.222168 20 H 4.016811 2.636530 3.452087 2.588650 2.993223 11 12 13 14 15 11 C 0.000000 12 H 1.097151 0.000000 13 H 1.090969 1.756718 0.000000 14 H 1.089712 1.752429 1.771888 0.000000 15 O 4.426739 4.966362 4.895836 4.938039 0.000000 16 O 5.304482 6.006561 5.571064 5.766612 1.420279 17 H 4.856217 5.682028 5.012527 5.256010 1.882907 18 O 3.148678 3.923775 2.834692 3.878003 3.174594 19 O 3.624967 4.600068 3.461631 4.007991 3.087892 20 H 3.102691 4.163488 2.950642 3.284988 3.589331 16 17 18 19 20 16 O 0.000000 17 H 0.969541 0.000000 18 O 3.296252 2.709230 0.000000 19 O 2.852309 1.977742 1.422862 0.000000 20 H 3.572761 2.709783 1.891290 0.962600 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 0.651488 2.638670 1.217596 2 6 0 1.096440 2.170374 0.340698 3 1 0 0.589368 2.550208 -0.545867 4 1 0 2.144239 2.453645 0.285269 5 6 0 0.976825 0.657705 0.423044 6 1 0 1.533772 0.277698 1.279960 7 6 0 -0.495630 0.247634 0.575398 8 1 0 -0.888603 0.795629 1.440088 9 6 0 -1.333034 0.520985 -0.617595 10 1 0 -0.842898 0.698374 -1.563767 11 6 0 -2.809613 0.605665 -0.513340 12 1 0 -3.132158 1.636636 -0.321498 13 1 0 -3.189030 -0.001825 0.309589 14 1 0 -3.301977 0.293236 -1.433904 15 8 0 1.587149 0.151775 -0.755181 16 8 0 2.215053 -1.094249 -0.489939 17 1 0 1.461828 -1.704122 -0.463152 18 8 0 -0.688811 -1.100211 1.069809 19 8 0 -0.414844 -2.056219 0.052201 20 1 0 -1.224333 -2.061091 -0.468666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9131213 1.3474399 0.9623416 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4807085904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4687421961 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002555 0.002591 -0.001288 Ang= -0.44 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) = -497.835830757 A.U. after 13 cycles NFock= 13 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 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 -0.000231554 0.000131996 0.000349485 2 6 0.000057121 -0.000057015 -0.000179334 3 1 -0.000088961 0.000311674 -0.000282738 4 1 0.000479643 0.000142335 0.000010604 5 6 0.000166428 -0.000820462 0.000222280 6 1 0.000142405 -0.000274390 0.000622365 7 6 -0.000160474 -0.001498415 0.000651543 8 1 0.000155200 0.000512260 0.000362350 9 6 0.000369106 -0.000022730 -0.000630362 10 1 0.000048395 0.000096791 -0.000530981 11 6 0.000112279 -0.000204546 -0.000166745 12 1 -0.000281511 0.000499434 0.000219050 13 1 -0.000226025 -0.000256520 0.000390317 14 1 -0.000223861 -0.000097788 -0.000390781 15 8 -0.000396458 -0.000615560 -0.001149791 16 8 -0.001826058 -0.000046866 0.001615368 17 1 -0.001481529 0.000232407 -0.000884082 18 8 -0.000263452 0.000523839 -0.000320123 19 8 0.004625437 0.000965150 0.000589596 20 1 -0.000976130 0.000478405 -0.000498022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625437 RMS 0.000838318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006118144 RMS 0.001816785 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.57D-04 DEPred=-4.01D-04 R=-3.92D-01 Trust test=-3.92D-01 RLast= 1.44D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60030. Iteration 1 RMS(Cart)= 0.02633932 RMS(Int)= 0.00021222 Iteration 2 RMS(Cart)= 0.00026670 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05818 0.00043 -0.00055 0.00000 -0.00055 2.05764 R2 2.05919 0.00038 -0.00068 0.00000 -0.00068 2.05851 R3 2.05381 0.00050 -0.00077 0.00000 -0.00077 2.05304 R4 2.87167 0.00054 -0.00385 0.00000 -0.00385 2.86783 R5 2.06049 0.00066 -0.00107 0.00000 -0.00107 2.05942 R6 2.90274 -0.00335 -0.00765 0.00000 -0.00765 2.89509 R7 2.68359 -0.00112 -0.00114 0.00000 -0.00114 2.68246 R8 2.07217 0.00048 -0.00069 0.00000 -0.00069 2.07148 R9 2.80241 0.00101 -0.00568 0.00000 -0.00568 2.79672 R10 2.73746 -0.00230 -0.00003 0.00000 -0.00003 2.73743 R11 2.04138 0.00050 -0.00064 0.00000 -0.00064 2.04074 R12 2.80185 0.00062 -0.00273 0.00000 -0.00273 2.79913 R13 2.07331 0.00059 -0.00089 0.00000 -0.00089 2.07242 R14 2.06163 0.00051 -0.00077 0.00000 -0.00077 2.06086 R15 2.05926 0.00046 -0.00077 0.00000 -0.00077 2.05848 R16 2.68394 -0.00155 0.00036 0.00000 0.00036 2.68430 R17 1.83217 0.00096 -0.00067 0.00000 -0.00067 1.83150 R18 2.68882 -0.00028 0.00207 0.00000 0.00207 2.69089 R19 1.81905 0.00108 -0.00190 0.00000 -0.00190 1.81715 A1 1.89133 -0.00007 0.00088 0.00000 0.00088 1.89221 A2 1.89954 0.00004 0.00109 0.00000 0.00109 1.90063 A3 1.93073 -0.00014 -0.00164 0.00000 -0.00164 1.92909 A4 1.89261 -0.00011 0.00149 0.00000 0.00149 1.89410 A5 1.93311 0.00032 0.00007 0.00000 0.00007 1.93318 A6 1.91569 -0.00004 -0.00178 0.00000 -0.00178 1.91391 A7 1.92762 -0.00106 0.00352 0.00000 0.00352 1.93114 A8 1.92471 0.00421 0.00108 0.00000 0.00109 1.92580 A9 1.85027 0.00147 -0.00143 0.00000 -0.00142 1.84884 A10 1.89510 -0.00089 0.00089 0.00000 0.00089 1.89599 A11 1.88426 0.00143 0.00341 0.00000 0.00341 1.88767 A12 1.98140 -0.00518 -0.00731 0.00000 -0.00730 1.97409 A13 1.86328 0.00189 0.00484 0.00000 0.00484 1.86812 A14 1.99577 0.00090 -0.00174 0.00000 -0.00172 1.99405 A15 1.99334 -0.00612 -0.00542 0.00000 -0.00542 1.98792 A16 1.91759 -0.00095 0.00680 0.00000 0.00681 1.92439 A17 1.71940 0.00125 -0.00197 0.00000 -0.00198 1.71742 A18 1.95063 0.00315 -0.00140 0.00000 -0.00138 1.94925 A19 2.06994 0.00029 0.00008 0.00000 0.00009 2.07002 A20 2.11334 -0.00018 -0.00002 0.00000 -0.00001 2.11333 A21 2.09910 -0.00011 0.00013 0.00000 0.00013 2.09923 A22 1.93771 0.00013 0.00007 0.00000 0.00007 1.93778 A23 1.94721 0.00004 -0.00025 0.00000 -0.00025 1.94696 A24 1.95433 0.00001 -0.00204 0.00000 -0.00203 1.95229 A25 1.86409 -0.00013 0.00122 0.00000 0.00122 1.86531 A26 1.85907 -0.00004 0.00094 0.00000 0.00094 1.86001 A27 1.89699 -0.00002 0.00025 0.00000 0.00025 1.89724 A28 1.92582 -0.00479 -0.01257 0.00000 -0.01257 1.91325 A29 1.78601 -0.00235 -0.01564 0.00000 -0.01564 1.77036 A30 1.93412 -0.00493 -0.01059 0.00000 -0.01059 1.92353 A31 1.80130 -0.00077 -0.01336 0.00000 -0.01336 1.78794 D1 -1.10069 0.00035 -0.00109 0.00000 -0.00109 -1.10178 D2 0.99401 0.00128 0.00300 0.00000 0.00300 0.99702 D3 -3.13752 -0.00163 -0.00613 0.00000 -0.00613 3.13954 D4 3.08503 0.00033 -0.00117 0.00000 -0.00117 3.08386 D5 -1.10346 0.00125 0.00293 0.00000 0.00293 -1.10053 D6 1.04820 -0.00165 -0.00620 0.00000 -0.00620 1.04199 D7 0.99572 0.00029 -0.00192 0.00000 -0.00192 0.99380 D8 3.09043 0.00121 0.00218 0.00000 0.00218 3.09260 D9 -1.04111 -0.00169 -0.00695 0.00000 -0.00695 -1.04806 D10 -0.94453 0.00008 0.01207 0.00000 0.01207 -0.93246 D11 1.18002 0.00080 0.02312 0.00000 0.02312 1.20314 D12 -2.82519 0.00032 0.01419 0.00000 0.01418 -2.81101 D13 1.16967 0.00080 0.01766 0.00000 0.01766 1.18734 D14 -2.98896 0.00153 0.02870 0.00000 0.02871 -2.96025 D15 -0.71098 0.00105 0.01978 0.00000 0.01977 -0.69121 D16 -3.01778 -0.00133 0.01792 0.00000 0.01792 -2.99986 D17 -0.89323 -0.00060 0.02897 0.00000 0.02897 -0.86426 D18 1.38474 -0.00108 0.02004 0.00000 0.02003 1.40478 D19 2.55928 0.00201 0.01438 0.00000 0.01439 2.57367 D20 0.49348 0.00177 0.00931 0.00000 0.00932 0.50280 D21 -1.60838 0.00516 0.01045 0.00000 0.01044 -1.59794 D22 0.30489 -0.00249 0.00345 0.00000 0.00345 0.30834 D23 -2.79377 -0.00252 -0.00239 0.00000 -0.00239 -2.79616 D24 2.39936 -0.00013 0.01355 0.00000 0.01355 2.41291 D25 -0.69930 -0.00015 0.00771 0.00000 0.00771 -0.69159 D26 -1.99384 0.00247 0.01415 0.00000 0.01415 -1.97969 D27 1.19068 0.00244 0.00831 0.00000 0.00831 1.19899 D28 -1.30750 0.00348 0.02097 0.00000 0.02097 -1.28653 D29 3.00754 0.00276 0.01838 0.00000 0.01838 3.02592 D30 0.99246 0.00207 0.01218 0.00000 0.01217 1.00463 D31 1.58747 -0.00006 0.00680 0.00000 0.00680 1.59427 D32 -0.48963 0.00000 0.00538 0.00000 0.00538 -0.48425 D33 -2.62026 -0.00001 0.00669 0.00000 0.00669 -2.61357 D34 -1.51048 -0.00009 0.00086 0.00000 0.00086 -1.50962 D35 2.69560 -0.00004 -0.00055 0.00000 -0.00055 2.69505 D36 0.56497 -0.00005 0.00075 0.00000 0.00075 0.56572 D37 1.34291 0.00123 -0.01604 0.00000 -0.01604 1.32687 D38 -1.40630 0.00052 0.01137 0.00000 0.01137 -1.39493 Item Value Threshold Converged? Maximum Force 0.006118 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.130769 0.001800 NO RMS Displacement 0.026342 0.001200 NO Predicted change in Energy=-1.221577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.606597 2.642184 1.235870 2 6 0 1.051588 2.189425 0.351226 3 1 0 0.531083 2.567691 -0.527751 4 1 0 2.094403 2.487911 0.289907 5 6 0 0.956958 0.676486 0.422907 6 1 0 1.526929 0.295533 1.270062 7 6 0 -0.503466 0.241122 0.580046 8 1 0 -0.909018 0.782750 1.442470 9 6 0 -1.341363 0.481080 -0.616048 10 1 0 -0.852719 0.651006 -1.563975 11 6 0 -2.818233 0.536180 -0.516686 12 1 0 -3.163081 1.563128 -0.345921 13 1 0 -3.186404 -0.063991 0.316120 14 1 0 -3.299331 0.195160 -1.432562 15 8 0 1.557713 0.191654 -0.768310 16 8 0 2.188393 -1.054908 -0.511281 17 1 0 1.425725 -1.651691 -0.472385 18 8 0 -0.662819 -1.107855 1.083301 19 8 0 -0.339943 -2.052916 0.068283 20 1 0 -1.141118 -2.067870 -0.463275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088854 0.000000 3 H 1.766808 1.089317 0.000000 4 H 1.769806 1.086424 1.766040 0.000000 5 C 2.155836 1.517589 2.159115 2.143065 0.000000 6 H 2.520903 2.158016 3.063747 2.467641 1.089800 7 C 2.725334 2.503284 2.776766 3.446906 1.532016 8 H 2.407752 2.648306 3.023521 3.640949 2.129006 9 C 3.448843 3.095202 2.804960 4.080761 2.529801 10 H 3.732764 3.108233 2.581153 3.936575 2.687616 11 C 4.385905 4.296743 3.917280 5.347320 3.892889 12 H 4.228108 4.317603 3.832631 5.375931 4.283918 13 H 4.749335 4.799967 4.632233 5.865135 4.210363 14 H 5.325855 5.107786 4.595613 6.108680 4.668023 15 O 3.305519 2.345338 2.599498 2.584696 1.419495 16 O 4.384416 3.544282 3.983738 3.633497 2.320962 17 H 4.693237 3.946198 4.313541 4.261986 2.538050 18 O 3.962005 3.787767 4.186948 4.600139 2.498734 19 O 4.929824 4.473686 4.739616 5.156963 3.042589 20 H 5.303415 4.857564 4.928371 5.638352 3.566333 6 7 8 9 10 6 H 0.000000 7 C 2.145131 0.000000 8 H 2.490169 1.096179 0.000000 9 C 3.437868 1.479963 2.124953 0.000000 10 H 3.717641 2.210613 3.009857 1.079914 0.000000 11 C 4.704339 2.578376 2.746669 1.481233 2.230077 12 H 5.120000 3.111055 2.981298 2.135990 2.766477 13 H 4.822320 2.713099 2.678082 2.137806 3.080919 14 H 5.532362 3.445223 3.784794 2.140580 2.492182 15 O 2.041249 2.463528 3.364774 2.917464 2.579588 16 O 2.331182 3.180691 4.097326 3.850897 3.642344 17 H 2.614966 2.900367 3.878685 3.496588 3.418376 18 O 2.607561 1.448585 1.940104 2.423411 3.183980 19 O 3.231826 2.356110 3.202068 2.809322 3.199750 20 H 3.963408 2.612769 3.436825 2.561363 2.947372 11 12 13 14 15 11 C 0.000000 12 H 1.096679 0.000000 13 H 1.090560 1.756804 0.000000 14 H 1.089302 1.752339 1.771384 0.000000 15 O 4.396694 4.934091 4.873191 4.902257 0.000000 16 O 5.253369 5.959843 5.527653 5.703204 1.420470 17 H 4.774926 5.604302 4.941079 5.163230 1.871607 18 O 3.147796 3.927867 2.836671 3.870221 3.169850 19 O 3.631463 4.606241 3.481319 4.008036 3.055991 20 H 3.097844 4.157674 2.967521 3.273942 3.533014 16 17 18 19 20 16 O 0.000000 17 H 0.969188 0.000000 18 O 3.267247 2.660438 0.000000 19 O 2.779280 1.889679 1.423956 0.000000 20 H 3.480523 2.600379 1.882099 0.961592 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 0.671572 2.630198 1.230750 2 6 0 1.106838 2.165440 0.347491 3 1 0 0.596284 2.554046 -0.532810 4 1 0 2.156410 2.439362 0.286795 5 6 0 0.976807 0.655268 0.421978 6 1 0 1.536786 0.262758 1.270519 7 6 0 -0.493564 0.254449 0.578277 8 1 0 -0.887301 0.807087 1.439191 9 6 0 -1.324305 0.511581 -0.619238 10 1 0 -0.830779 0.668193 -1.566929 11 6 0 -2.799593 0.601363 -0.521678 12 1 0 -3.120542 1.636419 -0.353288 13 1 0 -3.182605 0.011584 0.311859 14 1 0 -3.287517 0.269887 -1.437448 15 8 0 1.567384 0.154208 -0.767612 16 8 0 2.168482 -1.106243 -0.507459 17 1 0 1.392036 -1.684969 -0.468289 18 8 0 -0.684946 -1.089452 1.083947 19 8 0 -0.383120 -2.043778 0.071123 20 1 0 -1.183839 -2.041048 -0.461325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9141445 1.3639236 0.9759939 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 512.3241541976 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 = 512.3121524201 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-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-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001017 0.001081 -0.000610 Ang= -0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001538 -0.001510 0.000679 Ang= 0.26 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) = -497.836141816 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000204802 0.000490692 0.000460537 2 6 0.000090700 0.000482350 0.000438494 3 1 -0.000190828 0.000429981 -0.000487436 4 1 0.000654545 0.000481417 -0.000079340 5 6 0.000288198 0.000658820 -0.001295702 6 1 0.000561994 -0.000203492 0.000672708 7 6 -0.000345875 -0.001957967 0.003043990 8 1 -0.000155326 0.000964501 0.000185757 9 6 -0.000451373 0.000423621 -0.001400127 10 1 0.000227000 0.000276587 -0.000628498 11 6 -0.000274120 -0.000315200 -0.000291038 12 1 -0.000452094 0.000733798 0.000230986 13 1 -0.000401936 -0.000330912 0.000574542 14 1 -0.000579826 -0.000090696 -0.000573141 15 8 0.001232935 -0.000472982 0.000567267 16 8 -0.000737410 0.000504839 -0.000296563 17 1 -0.000660568 -0.001903958 -0.000446366 18 8 0.000718382 0.000143756 -0.000753801 19 8 0.002009046 0.000444290 0.002143316 20 1 -0.001328643 -0.000759443 -0.002065584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043990 RMS 0.000896448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002892549 RMS 0.000929891 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00362 0.00588 0.00820 0.00859 Eigenvalues --- 0.00875 0.00957 0.01414 0.04118 0.04204 Eigenvalues --- 0.04788 0.04974 0.05597 0.05694 0.06218 Eigenvalues --- 0.07081 0.07279 0.07645 0.08479 0.12791 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16040 0.17393 0.19587 Eigenvalues --- 0.20764 0.21958 0.22309 0.26391 0.28545 Eigenvalues --- 0.29541 0.30923 0.33107 0.33186 0.33421 Eigenvalues --- 0.33935 0.33996 0.34083 0.34130 0.34192 Eigenvalues --- 0.34354 0.34997 0.35480 0.37042 0.37931 Eigenvalues --- 0.40059 0.50826 0.52980 0.55799 RFO step: Lambda=-7.84105184D-04 EMin= 2.32764415D-03 Quartic linear search produced a step of 0.00600. Iteration 1 RMS(Cart)= 0.05302784 RMS(Int)= 0.00112692 Iteration 2 RMS(Cart)= 0.00126147 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00002045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00066 0.00000 0.00008 0.00008 2.05771 R2 2.05851 0.00063 0.00000 0.00075 0.00075 2.05926 R3 2.05304 0.00077 0.00000 0.00079 0.00079 2.05384 R4 2.86783 0.00189 0.00002 0.00809 0.00810 2.87593 R5 2.05942 0.00089 0.00000 0.00212 0.00212 2.06155 R6 2.89509 0.00117 0.00003 0.01286 0.01289 2.90798 R7 2.68246 0.00072 0.00000 -0.00248 -0.00248 2.67998 R8 2.07148 0.00068 0.00000 0.00083 0.00084 2.07231 R9 2.79672 0.00289 0.00002 0.01403 0.01405 2.81077 R10 2.73743 -0.00023 0.00000 -0.00725 -0.00725 2.73018 R11 2.04074 0.00070 0.00000 0.00068 0.00068 2.04143 R12 2.79913 0.00170 0.00001 0.00512 0.00514 2.80426 R13 2.07242 0.00086 0.00000 0.00100 0.00101 2.07343 R14 2.06086 0.00076 0.00000 0.00092 0.00093 2.06178 R15 2.05848 0.00077 0.00000 0.00066 0.00066 2.05914 R16 2.68430 0.00047 0.00000 -0.01013 -0.01014 2.67416 R17 1.83150 0.00167 0.00000 -0.00065 -0.00065 1.83085 R18 2.69089 0.00031 -0.00001 -0.01329 -0.01329 2.67759 R19 1.81715 0.00226 0.00001 0.00258 0.00259 1.81974 A1 1.89221 -0.00022 0.00000 -0.00225 -0.00226 1.88995 A2 1.90063 -0.00026 0.00000 -0.00256 -0.00258 1.89805 A3 1.92909 0.00024 0.00001 0.00386 0.00386 1.93295 A4 1.89410 -0.00029 -0.00001 -0.00379 -0.00379 1.89031 A5 1.93318 0.00021 0.00000 -0.00053 -0.00052 1.93266 A6 1.91391 0.00030 0.00001 0.00500 0.00500 1.91891 A7 1.93114 -0.00053 -0.00001 -0.00445 -0.00444 1.92670 A8 1.92580 0.00159 0.00000 0.00508 0.00501 1.93081 A9 1.84884 0.00062 0.00001 0.01103 0.01098 1.85982 A10 1.89599 -0.00042 0.00000 -0.00678 -0.00678 1.88921 A11 1.88767 0.00030 -0.00001 -0.00909 -0.00908 1.87859 A12 1.97409 -0.00157 0.00003 0.00414 0.00407 1.97816 A13 1.86812 0.00062 -0.00002 -0.00293 -0.00300 1.86512 A14 1.99405 0.00067 0.00001 0.00078 0.00076 1.99482 A15 1.98792 -0.00246 0.00002 -0.00162 -0.00160 1.98632 A16 1.92439 -0.00079 -0.00003 -0.01468 -0.01474 1.90965 A17 1.71742 0.00070 0.00001 0.01688 0.01691 1.73433 A18 1.94925 0.00123 0.00001 0.00240 0.00242 1.95167 A19 2.07002 0.00007 0.00000 0.00041 0.00038 2.07040 A20 2.11333 0.00006 0.00000 -0.00131 -0.00134 2.11200 A21 2.09923 -0.00013 0.00000 0.00043 0.00040 2.09963 A22 1.93778 0.00015 0.00000 -0.00092 -0.00092 1.93686 A23 1.94696 0.00011 0.00000 -0.00002 -0.00002 1.94694 A24 1.95229 0.00034 0.00001 0.00567 0.00568 1.95797 A25 1.86531 -0.00024 0.00000 -0.00321 -0.00322 1.86209 A26 1.86001 -0.00024 0.00000 -0.00185 -0.00185 1.85816 A27 1.89724 -0.00017 0.00000 -0.00013 -0.00014 1.89711 A28 1.91325 0.00168 0.00005 0.02316 0.02321 1.93645 A29 1.77036 0.00180 0.00006 0.03757 0.03763 1.80799 A30 1.92353 0.00074 0.00004 0.01981 0.01985 1.94339 A31 1.78794 0.00221 0.00005 0.03501 0.03506 1.82300 D1 -1.10178 0.00009 0.00000 0.00215 0.00214 -1.09964 D2 0.99702 0.00025 -0.00001 -0.00591 -0.00595 0.99107 D3 3.13954 -0.00035 0.00002 0.00894 0.00898 -3.13467 D4 3.08386 0.00007 0.00000 0.00278 0.00278 3.08664 D5 -1.10053 0.00023 -0.00001 -0.00528 -0.00531 -1.10584 D6 1.04199 -0.00037 0.00002 0.00957 0.00962 1.05161 D7 0.99380 0.00010 0.00001 0.00460 0.00461 0.99842 D8 3.09260 0.00027 -0.00001 -0.00345 -0.00348 3.08912 D9 -1.04806 -0.00033 0.00003 0.01139 0.01145 -1.03661 D10 -0.93246 0.00038 -0.00005 -0.03219 -0.03223 -0.96469 D11 1.20314 0.00026 -0.00009 -0.05252 -0.05261 1.15053 D12 -2.81101 0.00034 -0.00006 -0.04984 -0.04989 -2.86090 D13 1.18734 0.00045 -0.00007 -0.03888 -0.03895 1.14839 D14 -2.96025 0.00033 -0.00011 -0.05921 -0.05932 -3.01958 D15 -0.69121 0.00041 -0.00008 -0.05652 -0.05660 -0.74782 D16 -2.99986 -0.00047 -0.00007 -0.05237 -0.05244 -3.05230 D17 -0.86426 -0.00058 -0.00012 -0.07270 -0.07282 -0.93708 D18 1.40478 -0.00051 -0.00008 -0.07001 -0.07010 1.33468 D19 2.57367 0.00079 -0.00006 0.04674 0.04664 2.62032 D20 0.50280 0.00093 -0.00004 0.05068 0.05065 0.55345 D21 -1.59794 0.00224 -0.00004 0.06284 0.06282 -1.53513 D22 0.30834 -0.00093 -0.00001 -0.02687 -0.02691 0.28144 D23 -2.79616 -0.00087 0.00001 -0.01244 -0.01245 -2.80861 D24 2.41291 -0.00024 -0.00005 -0.04102 -0.04104 2.37187 D25 -0.69159 -0.00018 -0.00003 -0.02659 -0.02659 -0.71818 D26 -1.97969 0.00081 -0.00006 -0.02754 -0.02761 -2.00730 D27 1.19899 0.00087 -0.00003 -0.01311 -0.01316 1.18583 D28 -1.28653 0.00140 -0.00008 0.05887 0.05879 -1.22774 D29 3.02592 0.00116 -0.00007 0.05362 0.05356 3.07949 D30 1.00463 0.00126 -0.00005 0.06075 0.06069 1.06532 D31 1.59427 -0.00012 -0.00003 -0.02023 -0.02025 1.57401 D32 -0.48425 0.00000 -0.00002 -0.01555 -0.01557 -0.49982 D33 -2.61357 -0.00010 -0.00003 -0.01943 -0.01946 -2.63304 D34 -1.50962 -0.00007 0.00000 -0.00556 -0.00556 -1.51518 D35 2.69505 0.00005 0.00000 -0.00088 -0.00087 2.69418 D36 0.56572 -0.00005 0.00000 -0.00476 -0.00477 0.56096 D37 1.32687 0.00125 0.00006 0.00041 0.00048 1.32735 D38 -1.39493 0.00024 -0.00005 0.00747 0.00743 -1.38750 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.205805 0.001800 NO RMS Displacement 0.052786 0.001200 NO Predicted change in Energy=-4.142248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.593061 2.671956 1.188228 2 6 0 1.052322 2.195166 0.323679 3 1 0 0.545745 2.551861 -0.572774 4 1 0 2.094679 2.498254 0.270225 5 6 0 0.957022 0.679971 0.429560 6 1 0 1.512744 0.323919 1.298187 7 6 0 -0.509216 0.238310 0.581538 8 1 0 -0.914536 0.773807 1.448451 9 6 0 -1.357305 0.511842 -0.609376 10 1 0 -0.873417 0.732776 -1.549608 11 6 0 -2.836945 0.547794 -0.502219 12 1 0 -3.189698 1.561470 -0.274410 13 1 0 -3.196378 -0.096999 0.301172 14 1 0 -3.324014 0.252799 -1.431242 15 8 0 1.585314 0.153588 -0.727769 16 8 0 2.159216 -1.112031 -0.460610 17 1 0 1.396252 -1.708898 -0.443316 18 8 0 -0.663706 -1.119461 1.050466 19 8 0 -0.277040 -2.054777 0.058832 20 1 0 -1.032211 -2.099267 -0.537016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088895 0.000000 3 H 1.765726 1.089715 0.000000 4 H 1.768547 1.086843 1.764290 0.000000 5 C 2.162417 1.521877 2.162821 2.150769 0.000000 6 H 2.524120 2.159449 3.065829 2.474487 1.090923 7 C 2.739657 2.516779 2.792471 3.461869 1.538836 8 H 2.437936 2.674678 3.062555 3.662964 2.132996 9 C 3.420731 3.083905 2.790092 4.078691 2.542393 10 H 3.661519 3.058800 2.505453 3.903626 2.696368 11 C 4.374313 4.303759 3.932411 5.359280 3.908947 12 H 4.204968 4.330591 3.876007 5.394334 4.297430 13 H 4.776382 4.827627 4.667304 5.893351 4.227398 14 H 5.296925 5.099495 4.582323 6.107314 4.687464 15 O 3.316291 2.357470 2.618481 2.598635 1.418182 16 O 4.414755 3.574616 4.004993 3.684080 2.334297 17 H 4.743304 3.993531 4.346745 4.324011 2.580994 18 O 3.996659 3.802595 4.192408 4.615770 2.500048 19 O 4.937065 4.460870 4.721971 5.138077 3.023110 20 H 5.327527 4.850591 4.911641 5.618388 3.551828 6 7 8 9 10 6 H 0.000000 7 C 2.146914 0.000000 8 H 2.473189 1.096622 0.000000 9 C 3.451274 1.487397 2.121161 0.000000 10 H 3.737762 2.217864 2.998622 1.080276 0.000000 11 C 4.712895 2.586239 2.748064 1.483951 2.233089 12 H 5.110534 3.109402 2.960579 2.138127 2.770925 13 H 4.831878 2.722476 2.698399 2.140555 3.083839 14 H 5.554194 3.460430 3.790734 2.147210 2.499963 15 O 2.034399 2.471543 3.371922 2.966710 2.656357 16 O 2.360773 3.167021 4.080300 3.876211 3.712962 17 H 2.679319 2.910800 3.883600 3.541375 3.512414 18 O 2.623290 1.444750 1.950839 2.428437 3.199241 19 O 3.224520 2.363340 3.215328 2.863740 3.273102 20 H 3.964417 2.643663 3.494351 2.632264 3.011815 11 12 13 14 15 11 C 0.000000 12 H 1.097211 0.000000 13 H 1.091049 1.755522 0.000000 14 H 1.089652 1.751833 1.771978 0.000000 15 O 4.445520 4.998841 4.897560 4.960465 0.000000 16 O 5.264824 5.982739 5.503907 5.733297 1.415107 17 H 4.797508 5.635138 4.923894 5.206262 1.893545 18 O 3.148577 3.914502 2.832189 3.888343 3.137016 19 O 3.693408 4.655305 3.523372 4.102350 2.993991 20 H 3.203936 4.257312 3.065168 3.403559 3.458784 16 17 18 19 20 16 O 0.000000 17 H 0.968846 0.000000 18 O 3.201920 2.611943 0.000000 19 O 2.663444 1.780925 1.416921 0.000000 20 H 3.341509 2.461423 1.901556 0.962963 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 0.527804 2.695626 1.178127 2 6 0 0.994659 2.231302 0.310865 3 1 0 0.472821 2.573428 -0.582508 4 1 0 2.027883 2.563064 0.250793 5 6 0 0.941949 0.714102 0.417801 6 1 0 1.512722 0.373964 1.283040 7 6 0 -0.510539 0.232149 0.579091 8 1 0 -0.925082 0.756650 1.448362 9 6 0 -1.373292 0.481563 -0.606573 10 1 0 -0.901584 0.715340 -1.549883 11 6 0 -2.852662 0.476648 -0.490165 12 1 0 -3.231876 1.480293 -0.260460 13 1 0 -3.189103 -0.177452 0.315657 14 1 0 -3.337186 0.167858 -1.416030 15 8 0 1.577309 0.204737 -0.743279 16 8 0 2.187640 -1.044405 -0.479333 17 1 0 1.441593 -1.662128 -0.457081 18 8 0 -0.624497 -1.129151 1.049390 19 8 0 -0.218326 -2.053893 0.055639 20 1 0 -0.975688 -2.119527 -0.535456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9124409 1.3732837 0.9681565 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 512.3360549271 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 = 512.3240852150 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.000364 -0.001416 -0.024126 Ang= 2.77 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) = -497.835595064 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.000394406 -0.000344901 0.000623560 2 6 0.000016463 -0.001714748 -0.001756405 3 1 -0.000078380 0.000326472 -0.000250140 4 1 0.000619970 -0.000246258 0.000118265 5 6 0.000229385 -0.002684194 0.002219488 6 1 -0.000023605 -0.000029609 0.001099824 7 6 0.000768064 0.001445537 -0.003464343 8 1 0.000179291 -0.001185535 0.001032415 9 6 0.000828801 -0.001453124 0.000232745 10 1 0.000033771 0.000053214 -0.000655709 11 6 0.000633923 0.000036222 0.000225990 12 1 -0.000186371 0.000594865 0.000193059 13 1 -0.000093455 -0.000376650 0.000211930 14 1 0.000125095 -0.000212130 -0.000418452 15 8 -0.003254984 0.002232620 -0.003920229 16 8 0.008613998 0.001066238 0.002178283 17 1 -0.003622144 0.002267202 -0.000350027 18 8 -0.002318789 0.001232722 0.003601500 19 8 0.000316143 -0.002698802 -0.001528691 20 1 -0.002392771 0.001690859 0.000606936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613998 RMS 0.001872850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007734503 RMS 0.002156057 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 DE= 5.47D-04 DEPred=-4.14D-04 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.39D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69512. Iteration 1 RMS(Cart)= 0.03642882 RMS(Int)= 0.00054400 Iteration 2 RMS(Cart)= 0.00062816 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00051 -0.00005 0.00000 -0.00005 2.05766 R2 2.05926 0.00035 -0.00052 0.00000 -0.00052 2.05874 R3 2.05384 0.00052 -0.00055 0.00000 -0.00055 2.05329 R4 2.87593 -0.00187 -0.00563 0.00000 -0.00563 2.87030 R5 2.06155 0.00087 -0.00148 0.00000 -0.00148 2.06007 R6 2.90798 0.00226 -0.00896 0.00000 -0.00896 2.89902 R7 2.67998 0.00041 0.00172 0.00000 0.00172 2.68170 R8 2.07231 0.00017 -0.00058 0.00000 -0.00058 2.07173 R9 2.81077 -0.00085 -0.00977 0.00000 -0.00977 2.80101 R10 2.73018 0.00113 0.00504 0.00000 0.00504 2.73522 R11 2.04143 0.00060 -0.00047 0.00000 -0.00047 2.04095 R12 2.80426 -0.00046 -0.00357 0.00000 -0.00357 2.80069 R13 2.07343 0.00065 -0.00070 0.00000 -0.00070 2.07273 R14 2.06178 0.00041 -0.00064 0.00000 -0.00064 2.06114 R15 2.05914 0.00036 -0.00046 0.00000 -0.00046 2.05868 R16 2.67416 -0.00061 0.00705 0.00000 0.00705 2.68121 R17 1.83085 0.00145 0.00045 0.00000 0.00045 1.83130 R18 2.67759 0.00074 0.00924 0.00000 0.00924 2.68683 R19 1.81974 0.00142 -0.00180 0.00000 -0.00180 1.81794 A1 1.88995 0.00020 0.00157 0.00000 0.00157 1.89152 A2 1.89805 0.00054 0.00179 0.00000 0.00180 1.89985 A3 1.93295 -0.00092 -0.00268 0.00000 -0.00268 1.93027 A4 1.89031 0.00011 0.00264 0.00000 0.00264 1.89294 A5 1.93266 0.00063 0.00036 0.00000 0.00036 1.93302 A6 1.91891 -0.00052 -0.00348 0.00000 -0.00348 1.91543 A7 1.92670 0.00111 0.00308 0.00000 0.00308 1.92978 A8 1.93081 -0.00338 -0.00348 0.00000 -0.00347 1.92734 A9 1.85982 -0.00374 -0.00763 0.00000 -0.00762 1.85220 A10 1.88921 0.00025 0.00471 0.00000 0.00471 1.89392 A11 1.87859 -0.00020 0.00631 0.00000 0.00631 1.88490 A12 1.97816 0.00602 -0.00283 0.00000 -0.00281 1.97536 A13 1.86512 -0.00237 0.00209 0.00000 0.00210 1.86722 A14 1.99482 -0.00183 -0.00053 0.00000 -0.00052 1.99429 A15 1.98632 0.00773 0.00111 0.00000 0.00111 1.98744 A16 1.90965 0.00252 0.01025 0.00000 0.01025 1.91991 A17 1.73433 -0.00243 -0.01175 0.00000 -0.01176 1.72257 A18 1.95167 -0.00374 -0.00168 0.00000 -0.00169 1.94998 A19 2.07040 0.00041 -0.00026 0.00000 -0.00026 2.07015 A20 2.11200 -0.00030 0.00093 0.00000 0.00094 2.11293 A21 2.09963 -0.00011 -0.00028 0.00000 -0.00027 2.09936 A22 1.93686 0.00011 0.00064 0.00000 0.00064 1.93750 A23 1.94694 -0.00001 0.00002 0.00000 0.00002 1.94696 A24 1.95797 -0.00048 -0.00395 0.00000 -0.00395 1.95402 A25 1.86209 0.00008 0.00224 0.00000 0.00224 1.86433 A26 1.85816 0.00022 0.00129 0.00000 0.00129 1.85945 A27 1.89711 0.00012 0.00010 0.00000 0.00010 1.89720 A28 1.93645 -0.00280 -0.01613 0.00000 -0.01613 1.92032 A29 1.80799 -0.00735 -0.02616 0.00000 -0.02616 1.78184 A30 1.94339 0.00086 -0.01380 0.00000 -0.01380 1.92959 A31 1.82300 -0.00479 -0.02437 0.00000 -0.02437 1.79863 D1 -1.09964 -0.00014 -0.00149 0.00000 -0.00149 -1.10113 D2 0.99107 -0.00129 0.00414 0.00000 0.00414 0.99521 D3 -3.13467 0.00163 -0.00624 0.00000 -0.00625 -3.14091 D4 3.08664 -0.00020 -0.00193 0.00000 -0.00193 3.08471 D5 -1.10584 -0.00135 0.00369 0.00000 0.00370 -1.10215 D6 1.05161 0.00157 -0.00669 0.00000 -0.00669 1.04492 D7 0.99842 -0.00040 -0.00321 0.00000 -0.00321 0.99521 D8 3.08912 -0.00155 0.00242 0.00000 0.00242 3.09154 D9 -1.03661 0.00137 -0.00796 0.00000 -0.00797 -1.04458 D10 -0.96469 -0.00087 0.02241 0.00000 0.02240 -0.94229 D11 1.15053 -0.00052 0.03657 0.00000 0.03657 1.18710 D12 -2.86090 -0.00027 0.03468 0.00000 0.03468 -2.82622 D13 1.14839 -0.00141 0.02707 0.00000 0.02707 1.17546 D14 -3.01958 -0.00106 0.04124 0.00000 0.04124 -2.97834 D15 -0.74782 -0.00081 0.03935 0.00000 0.03935 -0.70847 D16 -3.05230 0.00224 0.03645 0.00000 0.03645 -3.01585 D17 -0.93708 0.00260 0.05062 0.00000 0.05062 -0.88646 D18 1.33468 0.00285 0.04873 0.00000 0.04873 1.38341 D19 2.62032 -0.00228 -0.03242 0.00000 -0.03242 2.58790 D20 0.55345 -0.00153 -0.03521 0.00000 -0.03521 0.51824 D21 -1.53513 -0.00539 -0.04367 0.00000 -0.04367 -1.57880 D22 0.28144 0.00276 0.01870 0.00000 0.01871 0.30014 D23 -2.80861 0.00273 0.00866 0.00000 0.00866 -2.79995 D24 2.37187 0.00032 0.02853 0.00000 0.02852 2.40039 D25 -0.71818 0.00029 0.01848 0.00000 0.01847 -0.69970 D26 -2.00730 -0.00311 0.01919 0.00000 0.01920 -1.98811 D27 1.18583 -0.00314 0.00915 0.00000 0.00915 1.19498 D28 -1.22774 -0.00410 -0.04087 0.00000 -0.04087 -1.26861 D29 3.07949 -0.00288 -0.03723 0.00000 -0.03724 3.04225 D30 1.06532 -0.00310 -0.04218 0.00000 -0.04218 1.02314 D31 1.57401 0.00002 0.01408 0.00000 0.01408 1.58809 D32 -0.49982 -0.00014 0.01082 0.00000 0.01082 -0.48900 D33 -2.63304 0.00006 0.01353 0.00000 0.01353 -2.61951 D34 -1.51518 -0.00002 0.00386 0.00000 0.00386 -1.51131 D35 2.69418 -0.00019 0.00061 0.00000 0.00061 2.69478 D36 0.56096 0.00001 0.00331 0.00000 0.00331 0.56427 D37 1.32735 -0.00070 -0.00033 0.00000 -0.00033 1.32702 D38 -1.38750 -0.00002 -0.00516 0.00000 -0.00516 -1.39266 Item Value Threshold Converged? Maximum Force 0.007735 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.143664 0.001800 NO RMS Displacement 0.036614 0.001200 NO Predicted change in Energy=-1.534257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.602410 2.651509 1.221448 2 6 0 1.051759 2.191344 0.342834 3 1 0 0.535433 2.563047 -0.541542 4 1 0 2.094444 2.491228 0.283894 5 6 0 0.957000 0.677633 0.424974 6 1 0 1.522710 0.304245 1.278768 7 6 0 -0.505188 0.240319 0.580573 8 1 0 -0.910683 0.780085 1.444363 9 6 0 -1.346206 0.490476 -0.614046 10 1 0 -0.858974 0.675980 -1.559903 11 6 0 -2.823942 0.539755 -0.512191 12 1 0 -3.171259 1.562991 -0.323992 13 1 0 -3.189460 -0.074169 0.311909 14 1 0 -3.306811 0.212677 -1.432338 15 8 0 1.566201 0.179962 -0.756138 16 8 0 2.179499 -1.072703 -0.495770 17 1 0 1.416584 -1.669380 -0.463195 18 8 0 -0.663020 -1.111426 1.073408 19 8 0 -0.320374 -2.053602 0.065219 20 1 0 -1.108235 -2.077889 -0.486277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088867 0.000000 3 H 1.766478 1.089438 0.000000 4 H 1.769425 1.086552 1.765507 0.000000 5 C 2.157844 1.518896 2.160244 2.145415 0.000000 6 H 2.521881 2.158451 3.064381 2.469726 1.090143 7 C 2.729712 2.507409 2.781564 3.451477 1.534095 8 H 2.416893 2.656350 3.035461 3.647668 2.130232 9 C 3.440379 3.091732 2.800245 4.080119 2.533643 10 H 3.711371 3.093159 2.557821 3.926497 2.690260 11 C 4.382340 4.298823 3.921731 5.350936 3.897796 12 H 4.220644 4.321269 3.845388 5.381336 4.288045 13 H 4.757611 4.808476 4.643072 5.873813 4.215581 14 H 5.317188 5.105241 4.591361 6.108256 4.673957 15 O 3.308820 2.349053 2.605308 2.588949 1.419095 16 O 4.393837 3.553738 3.990454 3.649207 2.325070 17 H 4.708608 3.960804 4.323888 4.281156 2.551183 18 O 3.972771 3.792426 4.188807 4.605003 2.499133 19 O 4.932187 4.469830 4.734344 5.151178 3.036570 20 H 5.311294 4.855857 4.923717 5.632685 3.562089 6 7 8 9 10 6 H 0.000000 7 C 2.145678 0.000000 8 H 2.485005 1.096314 0.000000 9 C 3.442108 1.482229 2.123817 0.000000 10 H 3.724065 2.212827 3.006513 1.080024 0.000000 11 C 4.707057 2.580778 2.747075 1.482062 2.230999 12 H 5.117287 3.110568 2.974933 2.136642 2.767838 13 H 4.825201 2.715953 2.684218 2.138645 3.081813 14 H 5.539202 3.449879 3.786659 2.142603 2.494560 15 O 2.039162 2.465988 3.367092 2.932358 2.602604 16 O 2.340158 3.176489 4.092207 3.858511 3.663685 17 H 2.634558 2.903380 3.880055 3.510091 3.446977 18 O 2.612225 1.447416 1.943388 2.424939 3.188659 19 O 3.229412 2.358352 3.206288 2.825962 3.222069 20 H 3.963814 2.622199 3.454622 2.582529 2.966244 11 12 13 14 15 11 C 0.000000 12 H 1.096841 0.000000 13 H 1.090709 1.756414 0.000000 14 H 1.089409 1.752185 1.771566 0.000000 15 O 4.411612 4.954094 4.880740 4.919814 0.000000 16 O 5.256872 5.967160 5.520429 5.712176 1.418835 17 H 4.781709 5.613903 4.935700 5.176083 1.878368 18 O 3.148032 3.923836 2.835257 3.875776 3.159802 19 O 3.650583 4.621556 3.494377 4.037017 3.036873 20 H 3.129917 4.187889 2.997248 3.312923 3.510460 16 17 18 19 20 16 O 0.000000 17 H 0.969084 0.000000 18 O 3.247111 2.645225 0.000000 19 O 2.743398 1.855767 1.421811 0.000000 20 H 3.437977 2.557758 1.888090 0.962010 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 0.628642 2.651219 1.214605 2 6 0 1.073294 2.186206 0.336153 3 1 0 0.558893 2.560686 -0.548173 4 1 0 2.118254 2.477721 0.275554 5 6 0 0.966628 0.673418 0.420655 6 1 0 1.530362 0.296816 1.274344 7 6 0 -0.498798 0.247948 0.578606 8 1 0 -0.898984 0.792189 1.442063 9 6 0 -1.339209 0.503002 -0.615405 10 1 0 -0.851633 0.683238 -1.562103 11 6 0 -2.816388 0.564154 -0.511904 12 1 0 -3.155356 1.590390 -0.324822 13 1 0 -3.185795 -0.045632 0.313533 14 1 0 -3.302917 0.239558 -1.431000 15 8 0 1.570474 0.169184 -0.760424 16 8 0 2.174122 -1.087921 -0.498907 17 1 0 1.406538 -1.678478 -0.464556 18 8 0 -0.666768 -1.101773 1.073633 19 8 0 -0.332790 -2.048127 0.066449 20 1 0 -1.121467 -2.066978 -0.484093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9130965 1.3671428 0.9736178 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 512.3177357185 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 = 512.3057425307 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-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-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000135 -0.000466 -0.007296 Ang= 0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.000228 0.000950 0.016832 Ang= -1.93 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) = -497.836261829 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000263049 0.000233449 0.000504094 2 6 0.000051815 -0.000187693 -0.000249953 3 1 -0.000157016 0.000399042 -0.000418932 4 1 0.000642114 0.000257490 -0.000022320 5 6 0.000301097 -0.000384293 -0.000254339 6 1 0.000389626 -0.000155641 0.000802318 7 6 -0.000006284 -0.000959166 0.001041930 8 1 -0.000053823 0.000306016 0.000452277 9 6 -0.000048132 -0.000162321 -0.000875627 10 1 0.000171942 0.000211427 -0.000642705 11 6 0.000005054 -0.000205731 -0.000138342 12 1 -0.000370569 0.000692290 0.000221554 13 1 -0.000302913 -0.000349561 0.000462613 14 1 -0.000364414 -0.000126681 -0.000522027 15 8 -0.000155709 0.000325442 -0.000727563 16 8 0.001925490 0.000687499 0.000459204 17 1 -0.001693593 -0.000695684 -0.000404737 18 8 -0.000178555 0.000491963 0.000574325 19 8 0.001673851 -0.000382201 0.000981133 20 1 -0.001566930 0.000004356 -0.001242901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925490 RMS 0.000641435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994609 RMS 0.000486911 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 ITU= 0 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00363 0.00576 0.00825 0.00863 Eigenvalues --- 0.00875 0.00991 0.01789 0.04097 0.04490 Eigenvalues --- 0.04964 0.05410 0.05591 0.05689 0.06094 Eigenvalues --- 0.07077 0.07281 0.08040 0.08480 0.15557 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16031 0.17176 0.17869 0.19989 Eigenvalues --- 0.20877 0.21929 0.23828 0.26736 0.28654 Eigenvalues --- 0.29656 0.32367 0.33153 0.33207 0.33426 Eigenvalues --- 0.33977 0.34027 0.34121 0.34191 0.34291 Eigenvalues --- 0.34502 0.35320 0.35705 0.37343 0.38677 Eigenvalues --- 0.40365 0.50550 0.52833 0.54490 RFO step: Lambda=-9.94021920D-05 EMin= 2.93969884D-03 Quartic linear search produced a step of 0.00399. Iteration 1 RMS(Cart)= 0.01879336 RMS(Int)= 0.00008356 Iteration 2 RMS(Cart)= 0.00013225 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00061 0.00000 0.00177 0.00177 2.05943 R2 2.05874 0.00055 0.00000 0.00168 0.00168 2.06042 R3 2.05329 0.00069 0.00000 0.00203 0.00204 2.05532 R4 2.87030 0.00073 0.00001 0.00312 0.00313 2.87343 R5 2.06007 0.00088 0.00000 0.00260 0.00260 2.06267 R6 2.89902 0.00116 0.00002 0.00491 0.00492 2.90394 R7 2.68170 0.00048 0.00000 0.00075 0.00074 2.68245 R8 2.07173 0.00053 0.00000 0.00162 0.00162 2.07335 R9 2.80101 0.00173 0.00002 0.00596 0.00597 2.80698 R10 2.73522 0.00001 -0.00001 -0.00035 -0.00036 2.73486 R11 2.04095 0.00068 0.00000 0.00194 0.00195 2.04290 R12 2.80069 0.00103 0.00001 0.00344 0.00345 2.80414 R13 2.07273 0.00080 0.00000 0.00244 0.00245 2.07517 R14 2.06114 0.00065 0.00000 0.00193 0.00193 2.06307 R15 2.05868 0.00064 0.00000 0.00192 0.00192 2.06060 R16 2.68121 0.00012 -0.00001 -0.00017 -0.00019 2.68102 R17 1.83130 0.00175 0.00000 0.00321 0.00321 1.83452 R18 2.68683 0.00046 -0.00002 0.00105 0.00104 2.68787 R19 1.81794 0.00199 0.00000 0.00407 0.00408 1.82201 A1 1.89152 -0.00009 0.00000 -0.00049 -0.00049 1.89103 A2 1.89985 -0.00002 0.00000 -0.00077 -0.00077 1.89908 A3 1.93027 -0.00012 0.00000 -0.00059 -0.00058 1.92969 A4 1.89294 -0.00017 0.00000 -0.00104 -0.00104 1.89190 A5 1.93302 0.00034 0.00000 0.00221 0.00221 1.93523 A6 1.91543 0.00005 0.00001 0.00060 0.00061 1.91604 A7 1.92978 -0.00012 -0.00001 -0.00179 -0.00180 1.92798 A8 1.92734 0.00042 0.00001 0.00220 0.00220 1.92954 A9 1.85220 -0.00051 0.00001 -0.00104 -0.00103 1.85117 A10 1.89392 -0.00025 -0.00001 -0.00158 -0.00159 1.89233 A11 1.88490 0.00025 -0.00001 0.00113 0.00112 1.88602 A12 1.97536 0.00020 0.00001 0.00103 0.00104 1.97639 A13 1.86722 -0.00010 0.00000 -0.00149 -0.00150 1.86572 A14 1.99429 0.00003 0.00000 0.00091 0.00091 1.99520 A15 1.98744 0.00008 0.00000 0.00042 0.00041 1.98785 A16 1.91991 0.00012 -0.00002 0.00011 0.00009 1.92000 A17 1.72257 -0.00013 0.00002 -0.00010 -0.00008 1.72249 A18 1.94998 -0.00002 0.00000 -0.00010 -0.00010 1.94989 A19 2.07015 0.00018 0.00000 0.00099 0.00099 2.07113 A20 2.11293 -0.00005 0.00000 -0.00028 -0.00028 2.11265 A21 2.09936 -0.00012 0.00000 -0.00084 -0.00084 2.09851 A22 1.93750 0.00014 0.00000 0.00078 0.00078 1.93827 A23 1.94696 0.00007 0.00000 0.00034 0.00034 1.94730 A24 1.95402 0.00009 0.00001 0.00099 0.00100 1.95502 A25 1.86433 -0.00014 0.00000 -0.00115 -0.00115 1.86318 A26 1.85945 -0.00010 0.00000 -0.00064 -0.00064 1.85880 A27 1.89720 -0.00008 0.00000 -0.00048 -0.00048 1.89672 A28 1.92032 -0.00007 0.00003 -0.00148 -0.00145 1.91887 A29 1.78184 -0.00105 0.00005 -0.00407 -0.00403 1.77781 A30 1.92959 0.00023 0.00002 0.00186 0.00189 1.93147 A31 1.79863 0.00009 0.00004 0.00202 0.00206 1.80068 D1 -1.10113 0.00004 0.00000 -0.00227 -0.00227 -1.10339 D2 0.99521 -0.00008 -0.00001 -0.00398 -0.00399 0.99122 D3 -3.14091 0.00009 0.00001 -0.00210 -0.00209 3.14018 D4 3.08471 0.00001 0.00000 -0.00272 -0.00271 3.08199 D5 -1.10215 -0.00011 -0.00001 -0.00443 -0.00444 -1.10658 D6 1.04492 0.00006 0.00001 -0.00255 -0.00253 1.04239 D7 0.99521 -0.00003 0.00001 -0.00321 -0.00320 0.99201 D8 3.09154 -0.00015 0.00000 -0.00493 -0.00493 3.08661 D9 -1.04458 0.00002 0.00001 -0.00304 -0.00303 -1.04760 D10 -0.94229 -0.00001 -0.00004 0.02227 0.02223 -0.92006 D11 1.18710 0.00009 -0.00006 0.02191 0.02185 1.20895 D12 -2.82622 0.00017 -0.00006 0.02304 0.02298 -2.80324 D13 1.17546 -0.00005 -0.00005 0.02040 0.02035 1.19582 D14 -2.97834 0.00004 -0.00007 0.02004 0.01997 -2.95837 D15 -0.70847 0.00012 -0.00007 0.02117 0.02110 -0.68737 D16 -3.01585 0.00022 -0.00006 0.02139 0.02133 -2.99452 D17 -0.88646 0.00031 -0.00009 0.02103 0.02094 -0.86552 D18 1.38341 0.00039 -0.00009 0.02216 0.02207 1.40548 D19 2.58790 0.00004 0.00006 0.00965 0.00971 2.59761 D20 0.51824 0.00031 0.00006 0.01172 0.01178 0.53002 D21 -1.57880 0.00033 0.00008 0.01229 0.01236 -1.56643 D22 0.30014 -0.00003 -0.00003 -0.01075 -0.01078 0.28936 D23 -2.79995 -0.00001 -0.00002 -0.00697 -0.00698 -2.80694 D24 2.40039 -0.00006 -0.00005 -0.01198 -0.01203 2.38836 D25 -0.69970 -0.00003 -0.00003 -0.00820 -0.00823 -0.70793 D26 -1.98811 -0.00016 -0.00003 -0.01209 -0.01213 -2.00023 D27 1.19498 -0.00014 -0.00002 -0.00831 -0.00832 1.18666 D28 -1.26861 -0.00001 0.00007 -0.00687 -0.00680 -1.27540 D29 3.04225 0.00014 0.00007 -0.00525 -0.00518 3.03707 D30 1.02314 0.00009 0.00007 -0.00528 -0.00521 1.01793 D31 1.58809 -0.00008 -0.00002 -0.00819 -0.00822 1.57987 D32 -0.48900 -0.00004 -0.00002 -0.00749 -0.00750 -0.49650 D33 -2.61951 -0.00005 -0.00002 -0.00783 -0.00785 -2.62736 D34 -1.51131 -0.00006 -0.00001 -0.00439 -0.00440 -1.51571 D35 2.69478 -0.00002 0.00000 -0.00368 -0.00369 2.69110 D36 0.56427 -0.00003 -0.00001 -0.00402 -0.00403 0.56024 D37 1.32702 0.00066 0.00000 -0.00665 -0.00665 1.32037 D38 -1.39266 0.00021 0.00001 0.01596 0.01597 -1.37669 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.055320 0.001800 NO RMS Displacement 0.018805 0.001200 NO Predicted change in Energy=-5.000582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.616573 2.650643 1.238115 2 6 0 1.064073 2.196230 0.354417 3 1 0 0.550183 2.580939 -0.526904 4 1 0 2.109160 2.492293 0.298946 5 6 0 0.961513 0.680698 0.423156 6 1 0 1.528467 0.298009 1.273758 7 6 0 -0.503859 0.245697 0.580985 8 1 0 -0.909648 0.797132 1.438328 9 6 0 -1.345043 0.482852 -0.620078 10 1 0 -0.856952 0.667357 -1.566863 11 6 0 -2.825047 0.525355 -0.521579 12 1 0 -3.178719 1.547820 -0.333475 13 1 0 -3.190338 -0.090565 0.302485 14 1 0 -3.305657 0.196036 -1.443311 15 8 0 1.566070 0.191824 -0.764473 16 8 0 2.162278 -1.071966 -0.519145 17 1 0 1.387310 -1.655919 -0.490078 18 8 0 -0.664470 -1.099413 1.090249 19 8 0 -0.329366 -2.056950 0.093287 20 1 0 -1.114638 -2.075993 -0.465821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089802 0.000000 3 H 1.767641 1.090326 0.000000 4 H 1.770573 1.087629 1.766436 0.000000 5 C 2.159589 1.520554 2.163960 2.148116 0.000000 6 H 2.523432 2.159652 3.067767 2.470293 1.091518 7 C 2.733304 2.512832 2.791375 3.457544 1.536701 8 H 2.409344 2.651022 3.029061 3.644855 2.131989 9 C 3.464121 3.112740 2.828875 4.100485 2.539229 10 H 3.737994 3.117548 2.592940 3.950880 2.695768 11 C 4.411135 4.322551 3.951914 5.374803 3.905725 12 H 4.253276 4.346828 3.874204 5.408664 4.297198 13 H 4.783534 4.830337 4.670794 5.895410 4.224604 14 H 5.347806 5.130999 4.625480 6.134208 4.682664 15 O 3.310240 2.349800 2.606979 2.591904 1.419489 16 O 4.397156 3.556722 3.992822 3.657327 2.324134 17 H 4.703951 3.956856 4.318924 4.283841 2.544617 18 O 3.965583 3.793491 4.199470 4.606466 2.501525 19 O 4.936280 4.483236 4.761119 5.165687 3.044650 20 H 5.314281 4.865333 4.945946 5.643313 3.563710 6 7 8 9 10 6 H 0.000000 7 C 2.147794 0.000000 8 H 2.494116 1.097170 0.000000 9 C 3.446425 1.485391 2.127293 0.000000 10 H 3.727703 2.217143 3.008453 1.081054 0.000000 11 C 4.714658 2.584912 2.753879 1.483886 2.232976 12 H 5.128628 3.112336 2.975147 2.139781 2.772555 13 H 4.833372 2.721729 2.698091 2.141271 3.084412 14 H 5.546316 3.456923 3.795526 2.145689 2.496711 15 O 2.041342 2.469365 3.368666 2.929185 2.596342 16 O 2.343725 3.170932 4.094137 3.837832 3.638503 17 H 2.636072 2.887878 3.874561 3.472319 3.404965 18 O 2.606805 1.447227 1.943747 2.427336 3.196681 19 O 3.223490 2.360187 3.208060 2.826851 3.233619 20 H 3.955759 2.618989 3.452920 2.573824 2.967266 11 12 13 14 15 11 C 0.000000 12 H 1.098135 0.000000 13 H 1.091731 1.757522 0.000000 14 H 1.090425 1.753615 1.772919 0.000000 15 O 4.410458 4.953534 4.882782 4.918797 0.000000 16 O 5.236874 5.951806 5.503520 5.688605 1.418737 17 H 4.743722 5.580061 4.902382 5.134426 1.876540 18 O 3.147372 3.918709 2.831671 3.882394 3.175310 19 O 3.643457 4.614683 3.477872 4.036755 3.063562 20 H 3.113779 4.172525 2.973340 3.304265 3.523972 16 17 18 19 20 16 O 0.000000 17 H 0.970784 0.000000 18 O 3.252907 2.648949 0.000000 19 O 2.748373 1.856910 1.422359 0.000000 20 H 3.427695 2.537084 1.891485 0.964167 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 0.699621 2.633528 1.232897 2 6 0 1.133598 2.165377 0.349626 3 1 0 0.631361 2.564348 -0.532071 4 1 0 2.186970 2.430430 0.294030 5 6 0 0.986361 0.653587 0.419607 6 1 0 1.541701 0.255043 1.270590 7 6 0 -0.491221 0.262143 0.577629 8 1 0 -0.880641 0.826021 1.434469 9 6 0 -1.324935 0.523016 -0.623726 10 1 0 -0.831527 0.692254 -1.570607 11 6 0 -2.803049 0.609249 -0.525431 12 1 0 -3.126416 1.641859 -0.338213 13 1 0 -3.186428 0.005059 0.299100 14 1 0 -3.293084 0.293489 -1.446945 15 8 0 1.576337 0.146103 -0.767548 16 8 0 2.134976 -1.134523 -0.521107 17 1 0 1.343113 -1.695332 -0.491646 18 8 0 -0.691495 -1.077220 1.087987 19 8 0 -0.384700 -2.045054 0.091855 20 1 0 -1.170142 -2.041384 -0.467327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025541 1.3632033 0.9746772 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8045255867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.7925305987 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000966 -0.000419 0.010866 Ang= 1.25 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) = -497.836299976 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000010071 -0.000050895 0.000023626 2 6 -0.000159175 -0.000227312 -0.000201424 3 1 -0.000027977 -0.000027430 -0.000018371 4 1 -0.000017545 -0.000087404 -0.000001586 5 6 0.000154416 -0.000115271 -0.000119221 6 1 -0.000071073 0.000039939 0.000076928 7 6 -0.000139943 -0.000199072 0.000104870 8 1 0.000057146 -0.000023307 -0.000026740 9 6 0.000145038 -0.000091840 -0.000163834 10 1 0.000012885 0.000119358 0.000110167 11 6 0.000093625 -0.000067384 0.000049256 12 1 0.000036059 -0.000032575 0.000089261 13 1 -0.000013666 -0.000006217 0.000003049 14 1 0.000117745 0.000040270 0.000009350 15 8 -0.000328241 0.000929643 -0.000082048 16 8 0.000248662 -0.000360473 0.000100716 17 1 -0.000061740 -0.000442897 0.000117802 18 8 -0.000371251 0.000419930 0.000127252 19 8 0.000568665 -0.000026480 -0.000373799 20 1 -0.000253701 0.000209415 0.000174747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929643 RMS 0.000212972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986156 RMS 0.000212720 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 DE= -3.81D-05 DEPred=-5.00D-05 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 1.0607D-01 2.3350D-01 Trust test= 7.63D-01 RLast= 7.78D-02 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00341 0.00372 0.00583 0.00712 0.00860 Eigenvalues --- 0.00876 0.01027 0.01792 0.04122 0.04552 Eigenvalues --- 0.04889 0.05412 0.05580 0.05679 0.05923 Eigenvalues --- 0.07066 0.07270 0.08063 0.08487 0.15865 Eigenvalues --- 0.15966 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16445 0.17230 0.17940 0.20308 Eigenvalues --- 0.20764 0.21834 0.25033 0.26711 0.28815 Eigenvalues --- 0.29813 0.32037 0.33080 0.33187 0.33412 Eigenvalues --- 0.33807 0.34009 0.34048 0.34140 0.34192 Eigenvalues --- 0.34374 0.35218 0.36821 0.37095 0.39562 Eigenvalues --- 0.41003 0.49147 0.52482 0.56908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.18307968D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79223 0.20777 Iteration 1 RMS(Cart)= 0.01284746 RMS(Int)= 0.00006744 Iteration 2 RMS(Cart)= 0.00008086 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 -0.00001 -0.00037 0.00067 0.00031 2.05973 R2 2.06042 0.00002 -0.00035 0.00068 0.00033 2.06075 R3 2.05532 -0.00004 -0.00042 0.00069 0.00027 2.05559 R4 2.87343 -0.00039 -0.00065 -0.00003 -0.00068 2.87275 R5 2.06267 0.00001 -0.00054 0.00107 0.00053 2.06320 R6 2.90394 -0.00033 -0.00102 0.00092 -0.00011 2.90384 R7 2.68245 -0.00022 -0.00015 -0.00011 -0.00027 2.68218 R8 2.07335 -0.00005 -0.00034 0.00049 0.00015 2.07350 R9 2.80698 -0.00031 -0.00124 0.00150 0.00026 2.80724 R10 2.73486 -0.00058 0.00007 -0.00146 -0.00138 2.73348 R11 2.04290 -0.00007 -0.00040 0.00060 0.00020 2.04309 R12 2.80414 -0.00022 -0.00072 0.00072 0.00001 2.80414 R13 2.07517 -0.00003 -0.00051 0.00088 0.00037 2.07555 R14 2.06307 0.00001 -0.00040 0.00077 0.00037 2.06344 R15 2.06060 -0.00007 -0.00040 0.00056 0.00016 2.06077 R16 2.68102 0.00083 0.00004 0.00146 0.00150 2.68253 R17 1.83452 0.00032 -0.00067 0.00180 0.00113 1.83565 R18 2.68787 0.00009 -0.00022 0.00035 0.00013 2.68800 R19 1.82201 0.00010 -0.00085 0.00167 0.00082 1.82283 A1 1.89103 0.00005 0.00010 0.00015 0.00025 1.89128 A2 1.89908 0.00006 0.00016 -0.00003 0.00013 1.89921 A3 1.92969 -0.00005 0.00012 -0.00057 -0.00045 1.92924 A4 1.89190 0.00006 0.00022 -0.00006 0.00016 1.89206 A5 1.93523 -0.00002 -0.00046 0.00088 0.00042 1.93565 A6 1.91604 -0.00010 -0.00013 -0.00037 -0.00049 1.91555 A7 1.92798 0.00012 0.00037 0.00014 0.00052 1.92850 A8 1.92954 -0.00021 -0.00046 -0.00071 -0.00117 1.92837 A9 1.85117 0.00000 0.00021 -0.00164 -0.00143 1.84974 A10 1.89233 0.00006 0.00033 0.00004 0.00037 1.89270 A11 1.88602 0.00000 -0.00023 0.00173 0.00150 1.88752 A12 1.97639 0.00004 -0.00022 0.00048 0.00027 1.97666 A13 1.86572 0.00013 0.00031 0.00039 0.00071 1.86643 A14 1.99520 -0.00028 -0.00019 -0.00126 -0.00145 1.99375 A15 1.98785 0.00004 -0.00009 0.00022 0.00013 1.98798 A16 1.92000 0.00005 -0.00002 0.00076 0.00074 1.92074 A17 1.72249 0.00001 0.00002 0.00041 0.00042 1.72292 A18 1.94989 0.00010 0.00002 -0.00018 -0.00016 1.94973 A19 2.07113 0.00005 -0.00020 0.00048 0.00027 2.07140 A20 2.11265 -0.00021 0.00006 -0.00093 -0.00087 2.11178 A21 2.09851 0.00015 0.00018 0.00024 0.00041 2.09892 A22 1.93827 -0.00002 -0.00016 0.00022 0.00006 1.93833 A23 1.94730 0.00004 -0.00007 0.00030 0.00023 1.94752 A24 1.95502 -0.00013 -0.00021 -0.00026 -0.00046 1.95456 A25 1.86318 -0.00002 0.00024 -0.00061 -0.00037 1.86281 A26 1.85880 0.00008 0.00013 0.00021 0.00035 1.85915 A27 1.89672 0.00005 0.00010 0.00012 0.00022 1.89694 A28 1.91887 -0.00018 0.00030 -0.00071 -0.00040 1.91847 A29 1.77781 0.00061 0.00084 0.00061 0.00145 1.77925 A30 1.93147 -0.00099 -0.00039 -0.00246 -0.00285 1.92862 A31 1.80068 -0.00065 -0.00043 -0.00261 -0.00304 1.79764 D1 -1.10339 0.00003 0.00047 0.00094 0.00141 -1.10198 D2 0.99122 0.00005 0.00083 0.00062 0.00144 0.99266 D3 3.14018 -0.00003 0.00043 -0.00026 0.00018 3.14036 D4 3.08199 0.00002 0.00056 0.00055 0.00112 3.08311 D5 -1.10658 0.00003 0.00092 0.00023 0.00115 -1.10543 D6 1.04239 -0.00004 0.00053 -0.00064 -0.00012 1.04227 D7 0.99201 0.00002 0.00067 0.00030 0.00097 0.99298 D8 3.08661 0.00003 0.00102 -0.00002 0.00100 3.08762 D9 -1.04760 -0.00004 0.00063 -0.00089 -0.00026 -1.04787 D10 -0.92006 -0.00010 -0.00462 -0.01051 -0.01512 -0.93518 D11 1.20895 -0.00012 -0.00454 -0.01006 -0.01460 1.19435 D12 -2.80324 -0.00021 -0.00477 -0.01132 -0.01609 -2.81933 D13 1.19582 -0.00005 -0.00423 -0.01075 -0.01498 1.18084 D14 -2.95837 -0.00007 -0.00415 -0.01030 -0.01445 -2.97282 D15 -0.68737 -0.00016 -0.00438 -0.01156 -0.01594 -0.70331 D16 -2.99452 0.00001 -0.00443 -0.00824 -0.01267 -3.00719 D17 -0.86552 -0.00001 -0.00435 -0.00779 -0.01214 -0.87766 D18 1.40548 -0.00009 -0.00459 -0.00905 -0.01363 1.39185 D19 2.59761 0.00005 -0.00202 0.00192 -0.00009 2.59751 D20 0.53002 -0.00009 -0.00245 0.00175 -0.00070 0.52932 D21 -1.56643 -0.00018 -0.00257 0.00021 -0.00236 -1.56879 D22 0.28936 -0.00014 0.00224 -0.01402 -0.01178 0.27758 D23 -2.80694 -0.00010 0.00145 -0.00862 -0.00717 -2.81411 D24 2.38836 -0.00013 0.00250 -0.01381 -0.01131 2.37705 D25 -0.70793 -0.00009 0.00171 -0.00842 -0.00671 -0.71464 D26 -2.00023 -0.00004 0.00252 -0.01300 -0.01048 -2.01072 D27 1.18666 0.00001 0.00173 -0.00761 -0.00588 1.18078 D28 -1.27540 0.00014 0.00141 -0.00042 0.00099 -1.27441 D29 3.03707 -0.00003 0.00108 -0.00117 -0.00010 3.03697 D30 1.01793 -0.00013 0.00108 -0.00219 -0.00110 1.01683 D31 1.57987 -0.00008 0.00171 -0.00937 -0.00767 1.57221 D32 -0.49650 -0.00006 0.00156 -0.00895 -0.00739 -0.50389 D33 -2.62736 -0.00007 0.00163 -0.00913 -0.00750 -2.63485 D34 -1.51571 -0.00003 0.00091 -0.00390 -0.00299 -1.51870 D35 2.69110 -0.00001 0.00077 -0.00347 -0.00271 2.68839 D36 0.56024 -0.00002 0.00084 -0.00365 -0.00282 0.55743 D37 1.32037 -0.00010 0.00138 0.01560 0.01699 1.33736 D38 -1.37669 -0.00008 -0.00332 0.00413 0.00081 -1.37588 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.041530 0.001800 NO RMS Displacement 0.012856 0.001200 NO Predicted change in Energy=-1.383748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.611842 2.655321 1.223619 2 6 0 1.061501 2.194253 0.344276 3 1 0 0.548414 2.570691 -0.541289 4 1 0 2.106444 2.491192 0.288038 5 6 0 0.961511 0.679571 0.426297 6 1 0 1.526805 0.304933 1.281931 7 6 0 -0.503970 0.245060 0.583919 8 1 0 -0.908735 0.791957 1.444747 9 6 0 -1.344887 0.489592 -0.616021 10 1 0 -0.856758 0.689334 -1.559807 11 6 0 -2.825103 0.524372 -0.517643 12 1 0 -3.183179 1.542213 -0.312423 13 1 0 -3.188551 -0.106725 0.295946 14 1 0 -3.303494 0.208478 -1.445311 15 8 0 1.569058 0.183185 -0.756510 16 8 0 2.168198 -1.077871 -0.499909 17 1 0 1.396376 -1.667444 -0.483098 18 8 0 -0.665166 -1.102354 1.084758 19 8 0 -0.330698 -2.051024 0.079042 20 1 0 -1.117719 -2.062655 -0.478561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089964 0.000000 3 H 1.768074 1.090499 0.000000 4 H 1.770899 1.087769 1.766794 0.000000 5 C 2.159069 1.520193 2.164072 2.147547 0.000000 6 H 2.522872 2.159915 3.068393 2.470533 1.091796 7 C 2.731961 2.511469 2.789653 3.456431 1.536645 8 H 2.415198 2.656934 3.038342 3.649203 2.132532 9 C 3.450137 3.101409 2.814453 4.090894 2.538107 10 H 3.710708 3.093546 2.559569 3.929605 2.692733 11 C 4.402900 4.317070 3.945707 5.370071 3.905580 12 H 4.242714 4.344389 3.877491 5.407516 4.297478 13 H 4.788786 4.833195 4.672733 5.897983 4.225904 14 H 5.332925 5.118505 4.608091 6.122312 4.681358 15 O 3.308871 2.348135 2.605421 2.589742 1.419347 16 O 4.396534 3.555871 3.992169 3.655528 2.324339 17 H 4.713245 3.963507 4.322524 4.288718 2.554327 18 O 3.971166 3.794379 4.196197 4.607620 2.500981 19 O 4.934382 4.475594 4.745303 5.158979 3.040812 20 H 5.305478 4.852558 4.924209 5.632089 3.558338 6 7 8 9 10 6 H 0.000000 7 C 2.148221 0.000000 8 H 2.489088 1.097249 0.000000 9 C 3.447163 1.485528 2.128008 0.000000 10 H 3.728889 2.217522 3.006756 1.081157 0.000000 11 C 4.714416 2.584398 2.755910 1.483890 2.233317 12 H 5.124136 3.108729 2.970459 2.139977 2.774096 13 H 4.834895 2.722803 2.706462 2.141582 3.084605 14 H 5.547877 3.457810 3.798389 2.145435 2.496167 15 O 2.042510 2.469417 3.369806 2.933376 2.605006 16 O 2.344885 3.172587 4.092122 3.848660 3.660157 17 H 2.650021 2.899572 3.883141 3.490701 3.433703 18 O 2.612293 1.446496 1.943537 2.426718 3.200090 19 O 3.232305 2.357313 3.206527 2.822484 3.236066 20 H 3.962110 2.613638 3.448420 2.566021 2.968271 11 12 13 14 15 11 C 0.000000 12 H 1.098333 0.000000 13 H 1.091927 1.757595 0.000000 14 H 1.090512 1.754070 1.773286 0.000000 15 O 4.413855 4.962653 4.881245 4.921061 0.000000 16 O 5.244097 5.961311 5.501933 5.699815 1.419533 17 H 4.756694 5.594940 4.905539 5.151089 1.878669 18 O 3.143128 3.909762 2.825062 3.883337 3.167749 19 O 3.634659 4.604480 3.463332 4.033176 3.049410 20 H 3.099902 4.157980 2.951926 3.297008 3.512808 16 17 18 19 20 16 O 0.000000 17 H 0.971384 0.000000 18 O 3.246493 2.650935 0.000000 19 O 2.743482 1.856319 1.422430 0.000000 20 H 3.430380 2.544973 1.889695 0.964603 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 0.679559 2.643263 1.217324 2 6 0 1.117155 2.171524 0.337555 3 1 0 0.611601 2.559306 -0.547448 4 1 0 2.168595 2.444220 0.279647 5 6 0 0.982324 0.659594 0.420472 6 1 0 1.540069 0.272393 1.275466 7 6 0 -0.492570 0.259126 0.580444 8 1 0 -0.883330 0.815624 1.441590 9 6 0 -1.329375 0.522464 -0.618390 10 1 0 -0.838148 0.710441 -1.562986 11 6 0 -2.808247 0.591473 -0.517872 12 1 0 -3.142414 1.617409 -0.312635 13 1 0 -3.184981 -0.030684 0.296557 14 1 0 -3.295168 0.286287 -1.444686 15 8 0 1.576505 0.148761 -0.762974 16 8 0 2.146731 -1.125680 -0.506622 17 1 0 1.361523 -1.697259 -0.488395 18 8 0 -0.684112 -1.083975 1.082184 19 8 0 -0.373125 -2.040581 0.076451 20 1 0 -1.161022 -2.034286 -0.479998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102714 1.3645561 0.9742127 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 512.0078828393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9958803146 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000200 0.000061 -0.002889 Ang= -0.33 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) = -497.836311169 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000034620 -0.000014088 -0.000080369 2 6 -0.000025183 0.000061991 0.000037266 3 1 0.000079377 -0.000059940 0.000130009 4 1 -0.000111879 -0.000049629 0.000017334 5 6 -0.000049692 -0.000044876 -0.000064300 6 1 -0.000090742 0.000043005 -0.000193415 7 6 0.000041914 -0.000160126 0.000069190 8 1 0.000084592 0.000118970 -0.000080785 9 6 0.000007575 -0.000047134 -0.000042435 10 1 -0.000095318 0.000013309 0.000154472 11 6 -0.000000198 -0.000037767 -0.000073543 12 1 0.000067511 -0.000134468 0.000065451 13 1 0.000038981 0.000052962 -0.000070256 14 1 0.000099763 0.000067849 0.000100417 15 8 -0.000104627 0.000064089 0.000141493 16 8 -0.000062616 -0.000350482 -0.000087099 17 1 0.000211715 0.000407735 0.000137373 18 8 -0.000066370 0.000402744 0.000018232 19 8 -0.000374505 -0.000295663 -0.000365150 20 1 0.000315083 -0.000038484 0.000186116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407735 RMS 0.000149415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423027 RMS 0.000126520 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 DE= -1.12D-05 DEPred=-1.38D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 1.7838D-01 1.6233D-01 Trust test= 8.09D-01 RLast= 5.41D-02 DXMaxT set to 1.62D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00350 0.00402 0.00459 0.00627 0.00865 Eigenvalues --- 0.00878 0.01016 0.01876 0.04121 0.04576 Eigenvalues --- 0.04973 0.05413 0.05579 0.05685 0.06302 Eigenvalues --- 0.07067 0.07266 0.08087 0.08483 0.15867 Eigenvalues --- 0.15937 0.15985 0.16000 0.16000 0.16006 Eigenvalues --- 0.16036 0.16421 0.17702 0.18224 0.20316 Eigenvalues --- 0.20883 0.21696 0.25810 0.28002 0.28820 Eigenvalues --- 0.30171 0.31718 0.33062 0.33250 0.33404 Eigenvalues --- 0.33922 0.34040 0.34087 0.34187 0.34353 Eigenvalues --- 0.34483 0.35251 0.36422 0.37480 0.40153 Eigenvalues --- 0.41032 0.51921 0.54839 0.58045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.59109077D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84703 0.13479 0.01818 Iteration 1 RMS(Cart)= 0.00577868 RMS(Int)= 0.00002473 Iteration 2 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00009 -0.00008 0.00009 0.00001 2.05974 R2 2.06075 -0.00016 -0.00008 -0.00009 -0.00017 2.06057 R3 2.05559 -0.00012 -0.00008 0.00001 -0.00007 2.05552 R4 2.87275 -0.00007 0.00005 -0.00020 -0.00015 2.87260 R5 2.06320 -0.00021 -0.00013 0.00001 -0.00012 2.06308 R6 2.90384 -0.00010 -0.00007 0.00008 0.00001 2.90385 R7 2.68218 -0.00018 0.00003 -0.00051 -0.00049 2.68169 R8 2.07350 -0.00004 -0.00005 0.00013 0.00008 2.07358 R9 2.80724 -0.00019 -0.00015 0.00039 0.00024 2.80748 R10 2.73348 -0.00010 0.00022 -0.00126 -0.00104 2.73244 R11 2.04309 -0.00018 -0.00007 -0.00016 -0.00022 2.04287 R12 2.80414 -0.00020 -0.00006 -0.00017 -0.00023 2.80391 R13 2.07555 -0.00014 -0.00010 0.00006 -0.00004 2.07550 R14 2.06344 -0.00010 -0.00009 0.00013 0.00004 2.06348 R15 2.06077 -0.00015 -0.00006 -0.00013 -0.00019 2.06058 R16 2.68253 0.00002 -0.00023 0.00059 0.00036 2.68289 R17 1.83565 -0.00041 -0.00023 0.00023 -0.00001 1.83564 R18 2.68800 0.00033 -0.00004 0.00046 0.00042 2.68843 R19 1.82283 -0.00037 -0.00020 0.00017 -0.00003 1.82281 A1 1.89128 -0.00001 -0.00003 0.00003 0.00000 1.89127 A2 1.89921 0.00000 -0.00001 -0.00005 -0.00006 1.89915 A3 1.92924 0.00004 0.00008 0.00005 0.00012 1.92936 A4 1.89206 0.00001 -0.00001 -0.00004 -0.00005 1.89201 A5 1.93565 -0.00001 -0.00010 0.00035 0.00024 1.93590 A6 1.91555 -0.00003 0.00006 -0.00033 -0.00026 1.91529 A7 1.92850 0.00000 -0.00005 -0.00027 -0.00031 1.92818 A8 1.92837 -0.00010 0.00014 -0.00042 -0.00028 1.92809 A9 1.84974 0.00006 0.00024 -0.00014 0.00009 1.84984 A10 1.89270 0.00003 -0.00003 -0.00021 -0.00024 1.89246 A11 1.88752 -0.00006 -0.00025 0.00047 0.00022 1.88774 A12 1.97666 0.00007 -0.00006 0.00058 0.00053 1.97719 A13 1.86643 -0.00013 -0.00008 -0.00078 -0.00086 1.86557 A14 1.99375 0.00001 0.00021 -0.00053 -0.00032 1.99343 A15 1.98798 0.00023 -0.00003 0.00102 0.00100 1.98898 A16 1.92074 0.00002 -0.00012 -0.00039 -0.00051 1.92023 A17 1.72292 0.00001 -0.00006 0.00074 0.00068 1.72360 A18 1.94973 -0.00016 0.00003 0.00000 0.00003 1.94976 A19 2.07140 0.00006 -0.00006 0.00047 0.00041 2.07182 A20 2.11178 -0.00010 0.00014 -0.00093 -0.00080 2.11098 A21 2.09892 0.00003 -0.00005 0.00026 0.00021 2.09913 A22 1.93833 -0.00002 -0.00002 -0.00007 -0.00009 1.93824 A23 1.94752 -0.00001 -0.00004 0.00007 0.00003 1.94755 A24 1.95456 -0.00003 0.00005 -0.00016 -0.00011 1.95445 A25 1.86281 -0.00002 0.00008 -0.00063 -0.00055 1.86225 A26 1.85915 0.00005 -0.00004 0.00047 0.00043 1.85958 A27 1.89694 0.00003 -0.00002 0.00032 0.00030 1.89724 A28 1.91847 -0.00015 0.00009 0.00003 0.00011 1.91858 A29 1.77925 -0.00030 -0.00015 -0.00031 -0.00046 1.77880 A30 1.92862 0.00042 0.00040 0.00021 0.00062 1.92924 A31 1.79764 0.00009 0.00043 -0.00012 0.00031 1.79795 D1 -1.10198 -0.00001 -0.00017 -0.00049 -0.00066 -1.10265 D2 0.99266 -0.00003 -0.00015 -0.00120 -0.00135 0.99131 D3 3.14036 0.00003 0.00001 -0.00083 -0.00082 3.13955 D4 3.08311 -0.00002 -0.00012 -0.00078 -0.00090 3.08221 D5 -1.10543 -0.00004 -0.00010 -0.00149 -0.00159 -1.10702 D6 1.04227 0.00002 0.00006 -0.00112 -0.00105 1.04122 D7 0.99298 -0.00001 -0.00009 -0.00073 -0.00082 0.99215 D8 3.08762 -0.00003 -0.00006 -0.00145 -0.00151 3.08611 D9 -1.04787 0.00003 0.00010 -0.00107 -0.00098 -1.04884 D10 -0.93518 0.00007 0.00191 0.00225 0.00416 -0.93102 D11 1.19435 0.00001 0.00184 0.00085 0.00269 1.19704 D12 -2.81933 0.00001 0.00204 0.00133 0.00338 -2.81596 D13 1.18084 0.00003 0.00192 0.00152 0.00345 1.18428 D14 -2.97282 -0.00003 0.00185 0.00013 0.00197 -2.97084 D15 -0.70331 -0.00002 0.00205 0.00061 0.00266 -0.70065 D16 -3.00719 0.00002 0.00155 0.00234 0.00389 -3.00330 D17 -0.87766 -0.00004 0.00148 0.00094 0.00242 -0.87524 D18 1.39185 -0.00003 0.00168 0.00142 0.00310 1.39495 D19 2.59751 -0.00008 -0.00016 0.00056 0.00040 2.59791 D20 0.52932 -0.00007 -0.00011 0.00071 0.00060 0.52992 D21 -1.56879 -0.00012 0.00014 0.00029 0.00042 -1.56836 D22 0.27758 0.00006 0.00200 -0.01220 -0.01020 0.26738 D23 -2.81411 0.00007 0.00122 -0.00753 -0.00630 -2.82041 D24 2.37705 -0.00009 0.00195 -0.01385 -0.01191 2.36514 D25 -0.71464 -0.00007 0.00118 -0.00919 -0.00801 -0.72265 D26 -2.01072 -0.00014 0.00182 -0.01318 -0.01135 -2.02207 D27 1.18078 -0.00012 0.00105 -0.00851 -0.00746 1.17332 D28 -1.27441 -0.00012 -0.00003 0.00195 0.00192 -1.27249 D29 3.03697 -0.00006 0.00011 0.00207 0.00218 3.03915 D30 1.01683 -0.00003 0.00026 0.00213 0.00240 1.01922 D31 1.57221 -0.00007 0.00132 -0.01024 -0.00892 1.56329 D32 -0.50389 -0.00003 0.00127 -0.00945 -0.00818 -0.51207 D33 -2.63485 -0.00004 0.00129 -0.00980 -0.00851 -2.64336 D34 -1.51870 -0.00005 0.00054 -0.00551 -0.00497 -1.52367 D35 2.68839 -0.00001 0.00048 -0.00471 -0.00423 2.68416 D36 0.55743 -0.00003 0.00050 -0.00506 -0.00456 0.55287 D37 1.33736 -0.00032 -0.00248 -0.00747 -0.00994 1.32741 D38 -1.37588 -0.00002 -0.00041 0.00642 0.00600 -1.36988 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.026405 0.001800 NO RMS Displacement 0.005779 0.001200 NO Predicted change in Energy=-4.536843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.614459 2.654940 1.223660 2 6 0 1.063794 2.193927 0.344116 3 1 0 0.551761 2.571934 -0.541280 4 1 0 2.109168 2.489349 0.288628 5 6 0 0.961916 0.679380 0.424835 6 1 0 1.527092 0.303614 1.279972 7 6 0 -0.504095 0.247051 0.583563 8 1 0 -0.907537 0.797496 1.442800 9 6 0 -1.344697 0.490891 -0.616896 10 1 0 -0.856794 0.697920 -1.559092 11 6 0 -2.824940 0.519828 -0.518885 12 1 0 -3.186288 1.534226 -0.302760 13 1 0 -3.186715 -0.120698 0.288081 14 1 0 -3.301735 0.212147 -1.450011 15 8 0 1.568099 0.183237 -0.758465 16 8 0 2.165379 -1.079236 -0.503435 17 1 0 1.391483 -1.665755 -0.477719 18 8 0 -0.668295 -1.098334 1.087284 19 8 0 -0.333314 -2.050852 0.085066 20 1 0 -1.116850 -2.058982 -0.477462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089969 0.000000 3 H 1.768003 1.090409 0.000000 4 H 1.770836 1.087732 1.766659 0.000000 5 C 2.159093 1.520114 2.164108 2.147260 0.000000 6 H 2.522856 2.159573 3.068144 2.469618 1.091735 7 C 2.731083 2.511162 2.790194 3.456014 1.536650 8 H 2.411347 2.653916 3.035582 3.646229 2.131915 9 C 3.450949 3.102371 2.816560 4.091820 2.537951 10 H 3.706511 3.090128 2.555757 3.926858 2.691471 11 C 4.407339 4.320837 3.951424 5.373687 3.905937 12 H 4.246368 4.349350 3.886739 5.413304 4.297412 13 H 4.798791 4.840191 4.681272 5.904127 4.227288 14 H 5.334073 5.119002 4.609102 6.122613 4.681033 15 O 3.308710 2.347953 2.604992 2.589848 1.419089 16 O 4.396849 3.556041 3.992021 3.655861 2.324379 17 H 4.708169 3.959790 4.320553 4.285702 2.549272 18 O 3.968768 3.793601 4.196620 4.606910 2.501339 19 O 4.933472 4.476289 4.748243 5.159514 3.040926 20 H 5.302104 4.849477 4.922776 5.628623 3.554439 6 7 8 9 10 6 H 0.000000 7 C 2.148001 0.000000 8 H 2.489548 1.097289 0.000000 9 C 3.446789 1.485655 2.127784 0.000000 10 H 3.728093 2.217803 3.003972 1.081038 0.000000 11 C 4.714108 2.583819 2.757126 1.483767 2.233237 12 H 5.122050 3.104278 2.963521 2.139786 2.775665 13 H 4.835686 2.723783 2.714978 2.141507 3.083944 14 H 5.547859 3.458819 3.800417 2.145175 2.495118 15 O 2.042400 2.469636 3.369222 2.932418 2.604997 16 O 2.345256 3.172806 4.093015 3.846922 3.661451 17 H 2.643157 2.894541 3.878336 3.486714 3.436725 18 O 2.611955 1.445945 1.943656 2.426394 3.203961 19 O 3.229926 2.357546 3.207220 2.824200 3.245464 20 H 3.957381 2.611328 3.448287 2.563827 2.972888 11 12 13 14 15 11 C 0.000000 12 H 1.098310 0.000000 13 H 1.091947 1.757232 0.000000 14 H 1.090411 1.754253 1.773408 0.000000 15 O 4.412424 4.963571 4.878103 4.918776 0.000000 16 O 5.240280 5.959093 5.494561 5.696755 1.419725 17 H 4.749389 5.588066 4.892193 5.147637 1.878505 18 O 3.138366 3.899087 2.817257 3.884615 3.170280 19 O 3.630614 4.598114 3.450885 4.035982 3.052552 20 H 3.093469 4.150210 2.937234 3.298122 3.509339 16 17 18 19 20 16 O 0.000000 17 H 0.971381 0.000000 18 O 3.249687 2.648375 0.000000 19 O 2.744784 1.854711 1.422654 0.000000 20 H 3.425435 2.538969 1.890100 0.964589 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 0.691090 2.639365 1.219833 2 6 0 1.127282 2.166908 0.339745 3 1 0 0.624655 2.558635 -0.545076 4 1 0 2.180063 2.434566 0.283416 5 6 0 0.985408 0.655564 0.420088 6 1 0 1.541192 0.264680 1.274605 7 6 0 -0.491396 0.262152 0.579991 8 1 0 -0.879361 0.822800 1.439758 9 6 0 -1.326307 0.528562 -0.619641 10 1 0 -0.833927 0.722913 -1.562209 11 6 0 -2.805178 0.596651 -0.520300 12 1 0 -3.139348 1.620189 -0.303540 13 1 0 -3.183072 -0.034339 0.286791 14 1 0 -3.290776 0.302012 -1.451095 15 8 0 1.577195 0.143937 -0.763905 16 8 0 2.141062 -1.133993 -0.509799 17 1 0 1.351931 -1.699823 -0.483572 18 8 0 -0.690717 -1.078581 1.083444 19 8 0 -0.381961 -2.039303 0.080633 20 1 0 -1.165934 -2.026496 -0.481197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102584 1.3641472 0.9746847 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 512.0278896667 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 = 512.0158802682 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000064 0.000101 0.001859 Ang= 0.21 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) = -497.836318219 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000043745 -0.000020586 -0.000083441 2 6 0.000028648 0.000109517 0.000070470 3 1 0.000045854 -0.000052174 0.000083252 4 1 -0.000091465 -0.000022159 0.000005290 5 6 -0.000054763 -0.000014372 0.000057708 6 1 -0.000046100 0.000021749 -0.000150519 7 6 0.000043919 0.000010302 -0.000158437 8 1 0.000041820 0.000011741 -0.000015215 9 6 0.000020997 -0.000064872 0.000032896 10 1 -0.000061661 -0.000009682 0.000096854 11 6 -0.000041326 -0.000037823 -0.000086573 12 1 0.000055653 -0.000102277 0.000056437 13 1 0.000031254 0.000040098 -0.000065860 14 1 0.000069868 0.000059466 0.000090862 15 8 -0.000063055 -0.000023371 0.000065037 16 8 -0.000123618 -0.000207794 -0.000003212 17 1 0.000192882 0.000222337 0.000025847 18 8 -0.000077835 0.000210580 0.000111609 19 8 -0.000244557 -0.000109408 -0.000297813 20 1 0.000229738 -0.000021270 0.000164807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297813 RMS 0.000103037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288115 RMS 0.000071870 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 DE= -7.05D-06 DEPred=-4.54D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 2.7301D-01 9.8331D-02 Trust test= 1.55D+00 RLast= 3.28D-02 DXMaxT set to 1.62D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00192 0.00356 0.00411 0.00665 0.00870 Eigenvalues --- 0.00878 0.01035 0.02023 0.04155 0.04608 Eigenvalues --- 0.05131 0.05446 0.05581 0.05690 0.06437 Eigenvalues --- 0.07064 0.07250 0.08082 0.08478 0.15819 Eigenvalues --- 0.15952 0.15987 0.16000 0.16001 0.16015 Eigenvalues --- 0.16055 0.16447 0.17634 0.18168 0.20260 Eigenvalues --- 0.21025 0.21761 0.25670 0.28009 0.28735 Eigenvalues --- 0.30114 0.32481 0.33143 0.33253 0.33395 Eigenvalues --- 0.33945 0.34043 0.34180 0.34190 0.34337 Eigenvalues --- 0.34823 0.35184 0.35630 0.36758 0.40180 Eigenvalues --- 0.40766 0.51505 0.53542 0.57428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.13482606D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10471 -0.93503 -0.15344 -0.01624 Iteration 1 RMS(Cart)= 0.01331913 RMS(Int)= 0.00013440 Iteration 2 RMS(Cart)= 0.00015024 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 -0.00009 0.00009 -0.00031 -0.00022 2.05952 R2 2.06057 -0.00011 -0.00011 -0.00028 -0.00038 2.06019 R3 2.05552 -0.00009 0.00000 -0.00024 -0.00024 2.05528 R4 2.87260 0.00001 -0.00023 0.00039 0.00016 2.87276 R5 2.06308 -0.00015 0.00000 -0.00035 -0.00035 2.06273 R6 2.90385 -0.00007 0.00007 -0.00006 0.00002 2.90386 R7 2.68169 -0.00007 -0.00057 -0.00024 -0.00081 2.68088 R8 2.07358 -0.00002 0.00013 0.00005 0.00018 2.07376 R9 2.80748 -0.00016 0.00041 -0.00016 0.00024 2.80773 R10 2.73244 -0.00007 -0.00139 -0.00072 -0.00211 2.73034 R11 2.04287 -0.00011 -0.00018 -0.00029 -0.00047 2.04239 R12 2.80391 -0.00012 -0.00020 -0.00018 -0.00038 2.80353 R13 2.07550 -0.00010 0.00006 -0.00024 -0.00019 2.07532 R14 2.06348 -0.00008 0.00014 -0.00019 -0.00005 2.06343 R15 2.06058 -0.00012 -0.00015 -0.00042 -0.00057 2.06001 R16 2.68289 0.00002 0.00065 0.00001 0.00067 2.68356 R17 1.83564 -0.00029 0.00024 -0.00046 -0.00022 1.83542 R18 2.68843 0.00018 0.00051 0.00039 0.00090 2.68933 R19 1.82281 -0.00028 0.00018 -0.00043 -0.00025 1.82256 A1 1.89127 0.00000 0.00003 -0.00007 -0.00004 1.89123 A2 1.89915 -0.00001 -0.00006 -0.00010 -0.00015 1.89900 A3 1.92936 0.00004 0.00005 0.00033 0.00038 1.92974 A4 1.89201 0.00001 -0.00004 -0.00013 -0.00017 1.89184 A5 1.93590 -0.00003 0.00037 -0.00025 0.00013 1.93602 A6 1.91529 0.00001 -0.00036 0.00021 -0.00015 1.91514 A7 1.92818 -0.00002 -0.00029 -0.00021 -0.00049 1.92769 A8 1.92809 -0.00001 -0.00047 0.00080 0.00033 1.92842 A9 1.84984 0.00005 -0.00015 0.00065 0.00050 1.85033 A10 1.89246 0.00002 -0.00023 -0.00009 -0.00032 1.89213 A11 1.88774 -0.00004 0.00052 -0.00089 -0.00037 1.88737 A12 1.97719 -0.00001 0.00064 -0.00030 0.00034 1.97753 A13 1.86557 -0.00006 -0.00085 -0.00027 -0.00112 1.86445 A14 1.99343 0.00007 -0.00059 0.00076 0.00017 1.99359 A15 1.98898 0.00009 0.00113 0.00011 0.00124 1.99022 A16 1.92023 0.00001 -0.00043 0.00029 -0.00015 1.92009 A17 1.72360 -0.00001 0.00082 -0.00052 0.00030 1.72390 A18 1.94976 -0.00011 0.00000 -0.00053 -0.00053 1.94923 A19 2.07182 0.00003 0.00052 0.00028 0.00079 2.07260 A20 2.11098 -0.00004 -0.00103 -0.00041 -0.00145 2.10953 A21 2.09913 0.00001 0.00029 0.00002 0.00030 2.09943 A22 1.93824 -0.00002 -0.00008 -0.00025 -0.00033 1.93791 A23 1.94755 -0.00001 0.00007 -0.00012 -0.00005 1.94749 A24 1.95445 -0.00001 -0.00018 0.00021 0.00003 1.95449 A25 1.86225 -0.00001 -0.00069 -0.00054 -0.00123 1.86102 A26 1.85958 0.00004 0.00052 0.00049 0.00102 1.86059 A27 1.89724 0.00002 0.00036 0.00021 0.00057 1.89781 A28 1.91858 -0.00004 0.00003 -0.00015 -0.00012 1.91846 A29 1.77880 -0.00010 -0.00032 -0.00024 -0.00057 1.77823 A30 1.92924 0.00006 0.00023 -0.00056 -0.00033 1.92891 A31 1.79795 0.00003 -0.00014 0.00023 0.00009 1.79805 D1 -1.10265 -0.00002 -0.00053 -0.00005 -0.00058 -1.10322 D2 0.99131 0.00000 -0.00131 0.00022 -0.00109 0.99022 D3 3.13955 0.00001 -0.00090 0.00074 -0.00017 3.13938 D4 3.08221 -0.00002 -0.00085 -0.00001 -0.00086 3.08135 D5 -1.10702 0.00000 -0.00163 0.00026 -0.00137 -1.10839 D6 1.04122 0.00001 -0.00122 0.00078 -0.00045 1.04077 D7 0.99215 -0.00001 -0.00080 0.00017 -0.00062 0.99153 D8 3.08611 0.00001 -0.00158 0.00044 -0.00113 3.08497 D9 -1.04884 0.00002 -0.00117 0.00096 -0.00021 -1.04905 D10 -0.93102 0.00001 0.00239 0.00124 0.00363 -0.92739 D11 1.19704 0.00003 0.00085 0.00190 0.00275 1.19978 D12 -2.81596 0.00002 0.00137 0.00196 0.00333 -2.81262 D13 1.18428 0.00000 0.00160 0.00142 0.00302 1.18730 D14 -2.97084 0.00002 0.00005 0.00208 0.00213 -2.96871 D15 -0.70065 0.00001 0.00058 0.00214 0.00272 -0.69793 D16 -3.00330 -0.00003 0.00249 0.00005 0.00255 -3.00075 D17 -0.87524 -0.00002 0.00095 0.00071 0.00166 -0.87358 D18 1.39495 -0.00003 0.00147 0.00077 0.00224 1.39720 D19 2.59791 -0.00005 0.00058 -0.00015 0.00043 2.59834 D20 0.52992 -0.00004 0.00074 0.00020 0.00093 0.53086 D21 -1.56836 -0.00004 0.00027 0.00111 0.00138 -1.56698 D22 0.26738 0.00000 -0.01344 -0.00916 -0.02260 0.24478 D23 -2.82041 0.00001 -0.00830 -0.00700 -0.01530 -2.83571 D24 2.36514 -0.00003 -0.01527 -0.00877 -0.02404 2.34110 D25 -0.72265 -0.00002 -0.01012 -0.00662 -0.01674 -0.73939 D26 -2.02207 -0.00009 -0.01452 -0.00951 -0.02403 -2.04610 D27 1.17332 -0.00008 -0.00937 -0.00736 -0.01673 1.15659 D28 -1.27249 -0.00008 0.00218 -0.00256 -0.00039 -1.27288 D29 3.03915 -0.00003 0.00231 -0.00201 0.00030 3.03945 D30 1.01922 -0.00001 0.00238 -0.00188 0.00050 1.01972 D31 1.56329 -0.00006 -0.01129 -0.00981 -0.02110 1.54219 D32 -0.51207 -0.00002 -0.01041 -0.00888 -0.01929 -0.53136 D33 -2.64336 -0.00004 -0.01080 -0.00922 -0.02001 -2.66338 D34 -1.52367 -0.00005 -0.00607 -0.00763 -0.01370 -1.53737 D35 2.68416 -0.00002 -0.00519 -0.00670 -0.01189 2.67227 D36 0.55287 -0.00003 -0.00558 -0.00704 -0.01262 0.54025 D37 1.32741 -0.00008 -0.00821 0.00377 -0.00444 1.32298 D38 -1.36988 -0.00003 0.00703 -0.00710 -0.00007 -1.36995 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.065453 0.001800 NO RMS Displacement 0.013326 0.001200 NO Predicted change in Energy=-4.946439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.621729 2.657603 1.221594 2 6 0 1.069853 2.194734 0.342551 3 1 0 0.559773 2.574264 -0.543072 4 1 0 2.116101 2.486665 0.287541 5 6 0 0.963167 0.680443 0.423432 6 1 0 1.527311 0.303531 1.278510 7 6 0 -0.503986 0.252342 0.583144 8 1 0 -0.905294 0.807391 1.440540 9 6 0 -1.344095 0.495107 -0.618037 10 1 0 -0.857016 0.719310 -1.556434 11 6 0 -2.824452 0.508522 -0.521443 12 1 0 -3.194520 1.513559 -0.278505 13 1 0 -3.181453 -0.155334 0.268575 14 1 0 -3.297301 0.221050 -1.460651 15 8 0 1.567783 0.181735 -0.759074 16 8 0 2.160316 -1.083177 -0.503100 17 1 0 1.383608 -1.665580 -0.473413 18 8 0 -0.673384 -1.089770 1.090666 19 8 0 -0.341499 -2.046698 0.090946 20 1 0 -1.124747 -2.053617 -0.471772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089854 0.000000 3 H 1.767719 1.090208 0.000000 4 H 1.770543 1.087605 1.766281 0.000000 5 C 2.159353 1.520197 2.164120 2.147129 0.000000 6 H 2.522890 2.159151 3.067657 2.468758 1.091549 7 C 2.731325 2.511522 2.791284 3.456073 1.536658 8 H 2.408946 2.651699 3.033641 3.643926 2.131143 9 C 3.453274 3.104611 2.820147 4.093817 2.538202 10 H 3.696094 3.081533 2.544611 3.919593 2.689693 11 C 4.419603 4.330751 3.964938 5.382988 3.907480 12 H 4.257099 4.362865 3.910218 5.428631 4.298041 13 H 4.825459 4.858178 4.701728 5.919848 4.230884 14 H 5.337605 5.120450 4.610487 6.123244 4.681068 15 O 3.308774 2.348122 2.605175 2.590127 1.418658 16 O 4.397188 3.556534 3.992519 3.656616 2.324217 17 H 4.705680 3.958062 4.319703 4.284476 2.546551 18 O 3.967022 3.792956 4.197013 4.606205 2.501430 19 O 4.933217 4.477161 4.750533 5.160410 3.041381 20 H 5.302194 4.850554 4.925441 5.629726 3.554695 6 7 8 9 10 6 H 0.000000 7 C 2.147631 0.000000 8 H 2.489517 1.097386 0.000000 9 C 3.446529 1.485784 2.127865 0.000000 10 H 3.727572 2.218217 2.998657 1.080787 0.000000 11 C 4.713776 2.582693 2.760773 1.483565 2.233034 12 H 5.117045 3.093878 2.948618 2.139299 2.779902 13 H 4.837663 2.726533 2.735186 2.141270 3.081991 14 H 5.548575 3.461313 3.805575 2.144789 2.492474 15 O 2.041622 2.469567 3.368361 2.932086 2.608529 16 O 2.344736 3.172072 4.092670 3.845138 3.669164 17 H 2.639561 2.890977 3.875290 3.482793 3.446887 18 O 2.611442 1.444831 1.943043 2.425151 3.211484 19 O 3.228984 2.356745 3.207038 2.822876 3.260433 20 H 3.956393 2.610678 3.448255 2.562323 2.989531 11 12 13 14 15 11 C 0.000000 12 H 1.098211 0.000000 13 H 1.091918 1.756323 0.000000 14 H 1.090109 1.754597 1.773502 0.000000 15 O 4.410780 4.968323 4.870823 4.915567 0.000000 16 O 5.232757 5.955480 5.476392 5.692407 1.420078 17 H 4.736749 5.577111 4.865302 5.142463 1.878322 18 O 3.127383 3.874026 2.799895 3.887469 3.171923 19 O 3.615138 4.577298 3.416745 4.035704 3.055128 20 H 3.075064 4.128687 2.895104 3.297269 3.511276 16 17 18 19 20 16 O 0.000000 17 H 0.971262 0.000000 18 O 3.251151 2.647473 0.000000 19 O 2.745968 1.854655 1.423130 0.000000 20 H 3.425547 2.538192 1.890488 0.964457 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 0.721798 2.634335 1.219093 2 6 0 1.152678 2.157018 0.339155 3 1 0 0.655286 2.554986 -0.545591 4 1 0 2.208410 2.412367 0.283392 5 6 0 0.993362 0.647284 0.418665 6 1 0 1.544846 0.250078 1.272815 7 6 0 -0.487666 0.270409 0.579415 8 1 0 -0.868566 0.838241 1.437749 9 6 0 -1.319954 0.543516 -0.620696 10 1 0 -0.826256 0.751556 -1.559356 11 6 0 -2.798850 0.608413 -0.522620 12 1 0 -3.133437 1.625490 -0.278335 13 1 0 -3.178013 -0.043396 0.267104 14 1 0 -3.282330 0.338542 -1.461638 15 8 0 1.579098 0.129002 -0.764926 16 8 0 2.127434 -1.156048 -0.510774 17 1 0 1.330931 -1.711060 -0.480884 18 8 0 -0.703246 -1.065496 1.085795 19 8 0 -0.405869 -2.032399 0.084814 20 1 0 -1.189421 -2.011450 -0.477134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9127027 1.3635467 0.9755004 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 512.1137987012 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 = 512.1017790101 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000551 -0.000030 0.004636 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.836324303 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 0.000006384 -0.000030213 -0.000017886 2 6 0.000044173 0.000011591 0.000027875 3 1 -0.000019373 -0.000000791 -0.000016524 4 1 -0.000006855 -0.000005565 -0.000005632 5 6 -0.000080210 0.000007773 0.000229669 6 1 -0.000004901 -0.000006249 -0.000003820 7 6 -0.000014292 0.000334252 -0.000352502 8 1 -0.000025138 -0.000001119 0.000049266 9 6 0.000085140 0.000075207 0.000149794 10 1 0.000003991 -0.000068168 -0.000019351 11 6 -0.000042832 -0.000010017 -0.000093705 12 1 0.000000513 -0.000018616 0.000056217 13 1 -0.000025634 -0.000011238 0.000004029 14 1 0.000011523 0.000024277 0.000017332 15 8 0.000086159 -0.000165097 -0.000123267 16 8 -0.000191579 0.000054034 0.000001499 17 1 0.000139058 0.000052622 -0.000029972 18 8 0.000022103 -0.000257887 0.000070863 19 8 -0.000104405 0.000006484 -0.000028688 20 1 0.000116173 0.000008720 0.000084802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352502 RMS 0.000098059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266756 RMS 0.000051787 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 DE= -6.08D-06 DEPred=-4.95D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 2.7301D-01 1.9630D-01 Trust test= 1.23D+00 RLast= 6.54D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00151 0.00357 0.00411 0.00660 0.00876 Eigenvalues --- 0.00920 0.01052 0.01980 0.04138 0.04626 Eigenvalues --- 0.05182 0.05462 0.05585 0.05689 0.06258 Eigenvalues --- 0.07062 0.07240 0.08096 0.08473 0.15829 Eigenvalues --- 0.15946 0.15983 0.16000 0.16005 0.16024 Eigenvalues --- 0.16062 0.16419 0.17805 0.18242 0.20423 Eigenvalues --- 0.21091 0.21870 0.25758 0.27992 0.28725 Eigenvalues --- 0.30356 0.32724 0.33218 0.33274 0.33385 Eigenvalues --- 0.33941 0.34028 0.34144 0.34196 0.34327 Eigenvalues --- 0.34494 0.35358 0.37123 0.37266 0.40620 Eigenvalues --- 0.41958 0.51525 0.52869 0.57691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.54138248D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05517 0.04969 -0.07397 -0.03040 -0.00049 Iteration 1 RMS(Cart)= 0.00383187 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 -0.00008 -0.00008 2.05944 R2 2.06019 0.00002 -0.00003 0.00005 0.00003 2.06022 R3 2.05528 -0.00001 -0.00001 -0.00002 -0.00003 2.05524 R4 2.87276 -0.00002 -0.00003 -0.00006 -0.00009 2.87267 R5 2.06273 0.00000 -0.00001 -0.00001 -0.00003 2.06270 R6 2.90386 -0.00006 0.00000 -0.00017 -0.00017 2.90370 R7 2.68088 0.00016 -0.00010 0.00029 0.00018 2.68106 R8 2.07376 0.00005 0.00002 0.00018 0.00020 2.07396 R9 2.80773 -0.00011 0.00005 -0.00027 -0.00022 2.80751 R10 2.73034 0.00027 -0.00027 0.00049 0.00022 2.73056 R11 2.04239 0.00000 -0.00004 -0.00001 -0.00006 2.04234 R12 2.80353 0.00006 -0.00004 0.00015 0.00010 2.80364 R13 2.07532 -0.00001 0.00000 0.00000 0.00000 2.07531 R14 2.06343 0.00002 0.00001 0.00008 0.00009 2.06352 R15 2.06001 -0.00003 -0.00005 -0.00011 -0.00015 2.05985 R16 2.68356 -0.00012 0.00012 -0.00020 -0.00008 2.68348 R17 1.83542 -0.00014 0.00002 -0.00026 -0.00024 1.83518 R18 2.68933 -0.00005 0.00010 0.00004 0.00014 2.68947 R19 1.82256 -0.00015 0.00001 -0.00023 -0.00022 1.82234 A1 1.89123 0.00001 0.00000 0.00002 0.00003 1.89126 A2 1.89900 0.00001 -0.00001 0.00010 0.00009 1.89908 A3 1.92974 -0.00003 0.00002 -0.00017 -0.00015 1.92960 A4 1.89184 0.00001 -0.00001 0.00005 0.00004 1.89188 A5 1.93602 -0.00001 0.00005 -0.00003 0.00002 1.93604 A6 1.91514 0.00001 -0.00005 0.00003 -0.00002 1.91512 A7 1.92769 0.00000 -0.00005 0.00004 -0.00001 1.92769 A8 1.92842 0.00002 -0.00005 0.00003 -0.00002 1.92840 A9 1.85033 -0.00002 -0.00001 -0.00021 -0.00021 1.85012 A10 1.89213 0.00000 -0.00003 0.00014 0.00011 1.89224 A11 1.88737 0.00001 0.00005 0.00012 0.00017 1.88754 A12 1.97753 -0.00001 0.00008 -0.00012 -0.00004 1.97749 A13 1.86445 0.00002 -0.00013 -0.00002 -0.00015 1.86429 A14 1.99359 0.00005 -0.00007 0.00029 0.00023 1.99382 A15 1.99022 -0.00011 0.00018 -0.00039 -0.00021 1.99001 A16 1.92009 -0.00003 -0.00004 -0.00001 -0.00005 1.92004 A17 1.72390 -0.00001 0.00010 -0.00028 -0.00018 1.72372 A18 1.94923 0.00007 -0.00003 0.00031 0.00028 1.94951 A19 2.07260 -0.00002 0.00010 0.00004 0.00014 2.07274 A20 2.10953 0.00003 -0.00019 -0.00001 -0.00021 2.10932 A21 2.09943 -0.00001 0.00005 0.00001 0.00006 2.09949 A22 1.93791 0.00000 -0.00003 -0.00003 -0.00005 1.93786 A23 1.94749 0.00002 0.00001 0.00010 0.00010 1.94760 A24 1.95449 0.00000 -0.00002 0.00005 0.00003 1.95451 A25 1.86102 -0.00003 -0.00014 -0.00044 -0.00057 1.86045 A26 1.86059 0.00001 0.00011 0.00026 0.00037 1.86096 A27 1.89781 -0.00001 0.00007 0.00005 0.00011 1.89792 A28 1.91846 0.00004 -0.00001 -0.00011 -0.00012 1.91835 A29 1.77823 0.00007 -0.00004 0.00021 0.00018 1.77841 A30 1.92891 0.00006 -0.00004 0.00014 0.00010 1.92901 A31 1.79805 -0.00001 -0.00006 -0.00023 -0.00029 1.79776 D1 -1.10322 0.00000 -0.00006 0.00052 0.00047 -1.10276 D2 0.99022 0.00001 -0.00016 0.00074 0.00058 0.99080 D3 3.13938 -0.00001 -0.00009 0.00048 0.00039 3.13977 D4 3.08135 0.00000 -0.00011 0.00063 0.00052 3.08187 D5 -1.10839 0.00002 -0.00021 0.00085 0.00064 -1.10775 D6 1.04077 0.00000 -0.00014 0.00058 0.00044 1.04121 D7 0.99153 0.00000 -0.00009 0.00056 0.00047 0.99200 D8 3.08497 0.00001 -0.00019 0.00078 0.00059 3.08556 D9 -1.04905 0.00000 -0.00012 0.00052 0.00039 -1.04866 D10 -0.92739 -0.00002 0.00018 0.00032 0.00050 -0.92689 D11 1.19978 -0.00001 -0.00001 0.00048 0.00047 1.20025 D12 -2.81262 0.00003 0.00005 0.00084 0.00090 -2.81173 D13 1.18730 -0.00001 0.00008 0.00048 0.00055 1.18785 D14 -2.96871 0.00000 -0.00011 0.00063 0.00052 -2.96819 D15 -0.69793 0.00004 -0.00005 0.00100 0.00095 -0.69698 D16 -3.00075 0.00000 0.00017 0.00064 0.00081 -2.99994 D17 -0.87358 0.00001 -0.00002 0.00080 0.00078 -0.87280 D18 1.39720 0.00005 0.00004 0.00117 0.00121 1.39840 D19 2.59834 -0.00001 0.00007 -0.00159 -0.00152 2.59682 D20 0.53086 -0.00001 0.00010 -0.00159 -0.00149 0.52937 D21 -1.56698 -0.00001 0.00005 -0.00177 -0.00171 -1.56870 D22 0.24478 -0.00002 -0.00269 -0.00195 -0.00464 0.24014 D23 -2.83571 -0.00004 -0.00173 -0.00278 -0.00451 -2.84022 D24 2.34110 0.00002 -0.00293 -0.00179 -0.00472 2.33639 D25 -0.73939 0.00000 -0.00197 -0.00261 -0.00459 -0.74398 D26 -2.04610 0.00003 -0.00285 -0.00197 -0.00481 -2.05091 D27 1.15659 0.00001 -0.00189 -0.00280 -0.00469 1.15191 D28 -1.27288 0.00001 0.00021 0.00119 0.00140 -1.27148 D29 3.03945 0.00003 0.00024 0.00151 0.00175 3.04120 D30 1.01972 0.00004 0.00024 0.00156 0.00180 1.02152 D31 1.54219 -0.00003 -0.00234 -0.00477 -0.00711 1.53508 D32 -0.53136 -0.00001 -0.00215 -0.00427 -0.00642 -0.53778 D33 -2.66338 -0.00002 -0.00223 -0.00443 -0.00666 -2.67004 D34 -1.53737 -0.00005 -0.00137 -0.00561 -0.00698 -1.54435 D35 2.67227 -0.00002 -0.00119 -0.00511 -0.00629 2.66598 D36 0.54025 -0.00003 -0.00126 -0.00527 -0.00653 0.53372 D37 1.32298 0.00006 -0.00077 0.00088 0.00011 1.32308 D38 -1.36995 0.00001 0.00066 -0.00037 0.00029 -1.36966 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.018028 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-8.776785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.624410 2.657922 1.221213 2 6 0 1.071488 2.194535 0.341963 3 1 0 0.561302 2.574558 -0.543404 4 1 0 2.118042 2.485179 0.286298 5 6 0 0.963038 0.680432 0.423151 6 1 0 1.526832 0.303037 1.278227 7 6 0 -0.504538 0.254127 0.582937 8 1 0 -0.905228 0.810346 1.440000 9 6 0 -1.344411 0.496915 -0.618262 10 1 0 -0.857440 0.724228 -1.555933 11 6 0 -2.824897 0.506267 -0.522328 12 1 0 -3.197211 1.508307 -0.270610 13 1 0 -3.180948 -0.164874 0.262010 14 1 0 -3.296631 0.225772 -1.464109 15 8 0 1.566940 0.181035 -0.759546 16 8 0 2.159831 -1.083549 -0.503025 17 1 0 1.383449 -1.666130 -0.472458 18 8 0 -0.675245 -1.087401 1.091896 19 8 0 -0.342281 -2.045846 0.093884 20 1 0 -1.124612 -2.052779 -0.469907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089810 0.000000 3 H 1.767711 1.090221 0.000000 4 H 1.770549 1.087588 1.766305 0.000000 5 C 2.159175 1.520152 2.164101 2.147062 0.000000 6 H 2.522519 2.159096 3.067637 2.468846 1.091534 7 C 2.731327 2.511396 2.790889 3.455939 1.536570 8 H 2.408568 2.651240 3.032664 3.643660 2.131028 9 C 3.453965 3.104918 2.820274 4.093899 2.538216 10 H 3.694264 3.079704 2.542000 3.917685 2.689392 11 C 4.423491 4.333482 3.967948 5.385408 3.908032 12 H 4.260508 4.366686 3.916341 5.432894 4.298180 13 H 4.834149 4.863787 4.707188 5.924751 4.232391 14 H 5.338620 5.120389 4.609570 6.122706 4.681158 15 O 3.308585 2.347973 2.605183 2.589707 1.418755 16 O 4.396490 3.555887 3.992327 3.655215 2.324166 17 H 4.705537 3.957945 4.320231 4.283538 2.546608 18 O 3.966518 3.792701 4.196808 4.605949 2.501285 19 O 4.932625 4.476731 4.750867 5.159496 3.040537 20 H 5.301855 4.849915 4.925440 5.628474 3.553348 6 7 8 9 10 6 H 0.000000 7 C 2.147623 0.000000 8 H 2.489669 1.097492 0.000000 9 C 3.446491 1.485669 2.127808 0.000000 10 H 3.727548 2.218175 2.997551 1.080758 0.000000 11 C 4.713899 2.582489 2.761942 1.483620 2.233099 12 H 5.115481 3.090630 2.943895 2.139309 2.782330 13 H 4.838888 2.727953 2.741827 2.141428 3.081251 14 H 5.549069 3.462222 3.807149 2.144793 2.491293 15 O 2.041816 2.469539 3.368330 2.931843 2.609005 16 O 2.344390 3.172941 4.093504 3.845888 3.671593 17 H 2.638763 2.892359 3.876657 3.484428 3.450987 18 O 2.610973 1.444949 1.943067 2.425383 3.213439 19 O 3.226996 2.356985 3.207299 2.824367 3.265056 20 H 3.954238 2.610516 3.448675 2.563447 2.993761 11 12 13 14 15 11 C 0.000000 12 H 1.098209 0.000000 13 H 1.091966 1.755985 0.000000 14 H 1.090028 1.754771 1.773548 0.000000 15 O 4.410247 4.969692 4.868847 4.914542 0.000000 16 O 5.232151 5.955638 5.472948 5.693064 1.420034 17 H 4.736240 5.576758 4.860755 5.144493 1.878325 18 O 3.125140 3.867096 2.796125 3.889633 3.172406 19 O 3.613361 4.573344 3.409450 4.039278 3.054908 20 H 3.072855 4.125133 2.885898 3.301196 3.509739 16 17 18 19 20 16 O 0.000000 17 H 0.971135 0.000000 18 O 3.252913 2.649595 0.000000 19 O 2.746430 1.855552 1.423204 0.000000 20 H 3.424627 2.537691 1.890269 0.964339 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 0.727547 2.632766 1.220125 2 6 0 1.156914 2.155044 0.339720 3 1 0 0.659910 2.554565 -0.544560 4 1 0 2.213178 2.408017 0.283519 5 6 0 0.994245 0.645682 0.418622 6 1 0 1.544890 0.246911 1.272565 7 6 0 -0.487548 0.272084 0.579131 8 1 0 -0.867243 0.840947 1.437451 9 6 0 -1.319235 0.546803 -0.620885 10 1 0 -0.825255 0.757997 -1.558658 11 6 0 -2.798344 0.609147 -0.523529 12 1 0 -3.134216 1.623500 -0.269876 13 1 0 -3.177561 -0.050042 0.260087 14 1 0 -3.280686 0.347286 -1.465302 15 8 0 1.578770 0.126832 -0.765435 16 8 0 2.126105 -1.158635 -0.511474 17 1 0 1.329335 -1.713015 -0.481088 18 8 0 -0.705855 -1.063269 1.086134 19 8 0 -0.408409 -2.031441 0.086294 20 1 0 -1.190988 -2.009375 -0.476763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9132883 1.3630170 0.9755837 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 512.1100006446 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 = 512.0979794068 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000020 0.000620 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836325607 A.U. after 9 cycles NFock= 9 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 -0.000001382 0.000001596 0.000000542 2 6 0.000029542 0.000028004 0.000033490 3 1 -0.000009800 0.000000442 -0.000007581 4 1 0.000000212 0.000000721 -0.000004152 5 6 -0.000063011 0.000075270 0.000131362 6 1 -0.000002505 -0.000017055 -0.000019523 7 6 -0.000001263 0.000250943 -0.000205691 8 1 -0.000020815 -0.000034094 0.000025547 9 6 0.000040035 0.000027061 0.000104748 10 1 0.000007734 -0.000074751 -0.000027714 11 6 -0.000015627 0.000006570 -0.000065261 12 1 -0.000000751 -0.000006635 0.000046156 13 1 -0.000014708 -0.000016495 0.000002500 14 1 0.000009563 0.000018746 0.000005954 15 8 0.000071164 -0.000200819 -0.000049413 16 8 -0.000074706 0.000078372 -0.000025595 17 1 0.000033288 0.000013948 -0.000012993 18 8 0.000042345 -0.000206316 0.000039167 19 8 -0.000056443 0.000074775 0.000025564 20 1 0.000027128 -0.000020283 0.000002894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250943 RMS 0.000068755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163948 RMS 0.000033716 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 DE= -1.30D-06 DEPred=-8.78D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 3.3013D-01 6.1661D-02 Trust test= 1.49D+00 RLast= 2.06D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00106 0.00354 0.00411 0.00646 0.00757 Eigenvalues --- 0.00884 0.01208 0.01931 0.04221 0.04590 Eigenvalues --- 0.05278 0.05432 0.05578 0.05696 0.06346 Eigenvalues --- 0.07063 0.07204 0.08120 0.08479 0.15843 Eigenvalues --- 0.15943 0.15975 0.15994 0.16003 0.16020 Eigenvalues --- 0.16070 0.16493 0.18140 0.19000 0.20429 Eigenvalues --- 0.21405 0.21791 0.25797 0.28233 0.28865 Eigenvalues --- 0.30220 0.31129 0.33115 0.33260 0.33474 Eigenvalues --- 0.33918 0.34010 0.34145 0.34206 0.34364 Eigenvalues --- 0.34452 0.35196 0.36212 0.37152 0.40514 Eigenvalues --- 0.40651 0.51552 0.53416 0.58229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.61954926D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87788 -0.68299 -0.53529 0.27448 0.06592 Iteration 1 RMS(Cart)= 0.00514760 RMS(Int)= 0.00002615 Iteration 2 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00000 -0.00014 0.00010 -0.00004 2.05940 R2 2.06022 0.00001 -0.00002 0.00005 0.00003 2.06025 R3 2.05524 0.00000 -0.00007 0.00003 -0.00004 2.05520 R4 2.87267 0.00003 0.00005 -0.00004 0.00001 2.87268 R5 2.06270 -0.00001 -0.00009 -0.00002 -0.00011 2.06259 R6 2.90370 -0.00003 -0.00014 -0.00020 -0.00034 2.90336 R7 2.68106 0.00012 0.00019 0.00033 0.00051 2.68157 R8 2.07396 0.00001 0.00018 0.00003 0.00021 2.07417 R9 2.80751 -0.00008 -0.00024 -0.00031 -0.00056 2.80695 R10 2.73056 0.00016 0.00023 0.00040 0.00063 2.73119 R11 2.04234 0.00001 -0.00008 0.00003 -0.00005 2.04229 R12 2.80364 0.00002 0.00010 -0.00002 0.00008 2.80371 R13 2.07531 0.00000 -0.00005 0.00005 0.00000 2.07532 R14 2.06352 0.00002 0.00003 0.00013 0.00017 2.06368 R15 2.05985 -0.00001 -0.00019 -0.00004 -0.00024 2.05962 R16 2.68348 -0.00011 -0.00017 -0.00017 -0.00033 2.68314 R17 1.83518 -0.00004 -0.00033 0.00006 -0.00027 1.83491 R18 2.68947 -0.00006 0.00015 -0.00016 -0.00001 2.68945 R19 1.82234 -0.00002 -0.00029 0.00005 -0.00024 1.82210 A1 1.89126 0.00000 0.00000 -0.00001 -0.00001 1.89125 A2 1.89908 0.00000 0.00006 0.00007 0.00012 1.89921 A3 1.92960 0.00000 -0.00007 0.00001 -0.00006 1.92954 A4 1.89188 0.00000 0.00001 0.00003 0.00004 1.89192 A5 1.93604 -0.00001 -0.00007 0.00004 -0.00003 1.93600 A6 1.91512 0.00000 0.00007 -0.00014 -0.00006 1.91506 A7 1.92769 -0.00001 -0.00003 0.00013 0.00010 1.92778 A8 1.92840 0.00003 0.00022 0.00003 0.00025 1.92865 A9 1.85012 0.00003 -0.00003 0.00027 0.00024 1.85036 A10 1.89224 0.00000 0.00009 -0.00013 -0.00004 1.89220 A11 1.88754 0.00000 -0.00010 -0.00004 -0.00013 1.88740 A12 1.97749 -0.00005 -0.00017 -0.00025 -0.00042 1.97707 A13 1.86429 0.00001 -0.00011 0.00025 0.00015 1.86444 A14 1.99382 0.00004 0.00044 -0.00010 0.00034 1.99416 A15 1.99001 -0.00006 -0.00029 -0.00030 -0.00059 1.98942 A16 1.92004 -0.00001 0.00005 0.00024 0.00030 1.92033 A17 1.72372 0.00000 -0.00036 0.00005 -0.00031 1.72342 A18 1.94951 0.00001 0.00015 -0.00007 0.00007 1.94958 A19 2.07274 -0.00001 0.00011 0.00003 0.00015 2.07289 A20 2.10932 0.00002 -0.00014 -0.00007 -0.00020 2.10912 A21 2.09949 -0.00001 0.00002 0.00011 0.00012 2.09961 A22 1.93786 0.00000 -0.00008 0.00005 -0.00004 1.93782 A23 1.94760 0.00001 0.00006 0.00006 0.00012 1.94771 A24 1.95451 0.00000 0.00010 -0.00013 -0.00004 1.95447 A25 1.86045 -0.00002 -0.00053 -0.00034 -0.00087 1.85958 A26 1.86096 0.00001 0.00035 0.00029 0.00064 1.86160 A27 1.89792 0.00000 0.00010 0.00007 0.00017 1.89809 A28 1.91835 0.00006 -0.00014 0.00035 0.00021 1.91856 A29 1.77841 0.00001 0.00010 -0.00003 0.00007 1.77848 A30 1.92901 -0.00003 0.00000 -0.00011 -0.00011 1.92890 A31 1.79776 0.00004 -0.00014 0.00022 0.00008 1.79784 D1 -1.10276 0.00000 0.00043 0.00031 0.00074 -1.10202 D2 0.99080 0.00001 0.00067 0.00025 0.00092 0.99172 D3 3.13977 -0.00001 0.00058 0.00014 0.00071 3.14048 D4 3.08187 0.00000 0.00052 0.00029 0.00081 3.08268 D5 -1.10775 0.00002 0.00076 0.00024 0.00099 -1.10676 D6 1.04121 -0.00001 0.00067 0.00012 0.00079 1.04200 D7 0.99200 0.00000 0.00051 0.00031 0.00082 0.99282 D8 3.08556 0.00002 0.00074 0.00026 0.00100 3.08656 D9 -1.04866 -0.00001 0.00065 0.00014 0.00079 -1.04787 D10 -0.92689 -0.00001 0.00073 0.00000 0.00073 -0.92616 D11 1.20025 0.00002 0.00099 0.00043 0.00143 1.20168 D12 -2.81173 0.00002 0.00135 -0.00006 0.00129 -2.81044 D13 1.18785 0.00000 0.00089 0.00010 0.00098 1.18884 D14 -2.96819 0.00003 0.00115 0.00053 0.00168 -2.96651 D15 -0.69698 0.00002 0.00151 0.00003 0.00154 -0.69545 D16 -2.99994 -0.00004 0.00072 -0.00019 0.00053 -2.99942 D17 -0.87280 -0.00001 0.00099 0.00024 0.00122 -0.87158 D18 1.39840 -0.00001 0.00134 -0.00026 0.00108 1.39949 D19 2.59682 -0.00001 -0.00138 -0.00040 -0.00178 2.59504 D20 0.52937 -0.00001 -0.00128 -0.00067 -0.00195 0.52742 D21 -1.56870 0.00002 -0.00123 -0.00033 -0.00155 -1.57025 D22 0.24014 -0.00001 -0.00423 0.00051 -0.00371 0.23643 D23 -2.84022 -0.00002 -0.00432 -0.00080 -0.00512 -2.84534 D24 2.33639 0.00003 -0.00403 0.00095 -0.00308 2.33331 D25 -0.74398 0.00002 -0.00412 -0.00036 -0.00448 -0.74846 D26 -2.05091 0.00003 -0.00435 0.00111 -0.00324 -2.05416 D27 1.15191 0.00002 -0.00445 -0.00020 -0.00465 1.14726 D28 -1.27148 -0.00001 0.00044 -0.00023 0.00021 -1.27127 D29 3.04120 0.00000 0.00086 -0.00044 0.00042 3.04162 D30 1.02152 0.00000 0.00093 -0.00072 0.00022 1.02174 D31 1.53508 -0.00003 -0.00681 -0.00445 -0.01126 1.52381 D32 -0.53778 -0.00001 -0.00612 -0.00410 -0.01022 -0.54800 D33 -2.67004 -0.00001 -0.00636 -0.00415 -0.01050 -2.68054 D34 -1.54435 -0.00004 -0.00691 -0.00578 -0.01269 -1.55704 D35 2.66598 -0.00002 -0.00622 -0.00543 -0.01165 2.65433 D36 0.53372 -0.00003 -0.00646 -0.00547 -0.01193 0.52179 D37 1.32308 0.00002 0.00150 -0.00074 0.00075 1.32384 D38 -1.36966 -0.00001 -0.00186 -0.00041 -0.00227 -1.37193 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.024643 0.001800 NO RMS Displacement 0.005148 0.001200 NO Predicted change in Energy=-9.421123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.628248 2.659045 1.221284 2 6 0 1.073742 2.195014 0.341597 3 1 0 0.563243 2.575852 -0.543261 4 1 0 2.120703 2.483894 0.284857 5 6 0 0.962924 0.681081 0.422871 6 1 0 1.526252 0.302751 1.277766 7 6 0 -0.505030 0.256757 0.582728 8 1 0 -0.905341 0.814079 1.439392 9 6 0 -1.344443 0.498613 -0.618617 10 1 0 -0.857476 0.727474 -1.555883 11 6 0 -2.825055 0.503200 -0.523663 12 1 0 -3.199921 1.501092 -0.259548 13 1 0 -3.180147 -0.177915 0.252592 14 1 0 -3.295345 0.232813 -1.468971 15 8 0 1.565793 0.180276 -0.760082 16 8 0 2.158670 -1.084030 -0.503131 17 1 0 1.382442 -1.666549 -0.472019 18 8 0 -0.676663 -1.084334 1.093476 19 8 0 -0.343910 -2.044121 0.096695 20 1 0 -1.126795 -2.052913 -0.466085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089789 0.000000 3 H 1.767701 1.090239 0.000000 4 H 1.770592 1.087565 1.766329 0.000000 5 C 2.159124 1.520158 2.164096 2.147006 0.000000 6 H 2.522246 2.159128 3.067656 2.469134 1.091475 7 C 2.731860 2.511474 2.790565 3.455913 1.536389 8 H 2.409018 2.651208 3.031748 3.643923 2.131061 9 C 3.456040 3.106027 2.821323 4.094489 2.538096 10 H 3.694726 3.079563 2.541721 3.916999 2.689140 11 C 4.429200 4.337226 3.972006 5.388634 3.908498 12 H 4.264809 4.371166 3.923902 5.437951 4.297370 13 H 4.846708 4.871784 4.714825 5.931717 4.234607 14 H 5.340287 5.120284 4.608196 6.121834 4.681118 15 O 3.308943 2.348399 2.605936 2.589687 1.419026 16 O 4.396181 3.555666 3.992709 3.654100 2.324414 17 H 4.706044 3.958400 4.321357 4.282997 2.547192 18 O 3.966360 3.792540 4.196812 4.605580 2.500929 19 O 4.932501 4.476603 4.751486 5.158744 3.039890 20 H 5.303767 4.851762 4.928250 5.629633 3.554137 6 7 8 9 10 6 H 0.000000 7 C 2.147393 0.000000 8 H 2.490025 1.097602 0.000000 9 C 3.446087 1.485375 2.127847 0.000000 10 H 3.727213 2.217983 2.996910 1.080732 0.000000 11 C 4.713725 2.582122 2.763247 1.483662 2.233192 12 H 5.112344 3.085488 2.936576 2.139321 2.786758 13 H 4.840682 2.730234 2.750870 2.141613 3.079791 14 H 5.549528 3.463510 3.809011 2.144708 2.489066 15 O 2.041908 2.469270 3.368368 2.931011 2.608632 16 O 2.344079 3.173656 4.094432 3.845763 3.672461 17 H 2.638289 2.893812 3.878268 3.485013 3.453020 18 O 2.609751 1.445285 1.943173 2.425472 3.214723 19 O 3.224941 2.357166 3.207390 2.824577 3.267493 20 H 3.953331 2.611738 3.449569 2.565331 2.998457 11 12 13 14 15 11 C 0.000000 12 H 1.098211 0.000000 13 H 1.092053 1.755489 0.000000 14 H 1.089904 1.755090 1.773626 0.000000 15 O 4.409051 4.970626 4.865980 4.912836 0.000000 16 O 5.230414 5.954551 5.467643 5.693259 1.419857 17 H 4.734291 5.574688 4.853690 5.146182 1.878127 18 O 3.122658 3.857710 2.792152 3.893393 3.172306 19 O 3.609678 4.566426 3.398716 4.043107 3.054337 20 H 3.069384 4.119643 2.871997 3.306499 3.510498 16 17 18 19 20 16 O 0.000000 17 H 0.970992 0.000000 18 O 3.253961 2.651351 0.000000 19 O 2.746720 1.856418 1.423197 0.000000 20 H 3.425548 2.538815 1.890237 0.964214 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 0.737434 2.631265 1.220869 2 6 0 1.164146 2.152352 0.339848 3 1 0 0.667671 2.554047 -0.543766 4 1 0 2.221279 2.401333 0.282610 5 6 0 0.995929 0.643570 0.418334 6 1 0 1.545263 0.242431 1.271937 7 6 0 -0.486945 0.275046 0.578852 8 1 0 -0.864982 0.845509 1.436984 9 6 0 -1.317674 0.550981 -0.621184 10 1 0 -0.823232 0.762994 -1.558498 11 6 0 -2.796953 0.611665 -0.524734 12 1 0 -3.133365 1.622568 -0.258332 13 1 0 -3.176959 -0.056973 0.250572 14 1 0 -3.278062 0.361197 -1.470085 15 8 0 1.578223 0.122519 -0.766181 16 8 0 2.122845 -1.163910 -0.512246 17 1 0 1.325062 -1.716560 -0.481470 18 8 0 -0.708962 -1.059545 1.087204 19 8 0 -0.413866 -2.029342 0.088254 20 1 0 -1.197042 -2.007267 -0.473756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9138678 1.3626310 0.9758555 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 512.1201029550 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 = 512.1080800214 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000172 -0.000040 0.001172 Ang= 0.14 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) = -497.836327137 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.000003303 0.000008242 0.000011975 2 6 0.000012977 -0.000010308 -0.000008244 3 1 -0.000001036 0.000002297 -0.000001156 4 1 0.000011035 0.000011737 -0.000000189 5 6 -0.000000984 0.000047424 0.000003245 6 1 0.000015774 -0.000013710 -0.000001044 7 6 0.000001396 0.000089507 0.000024210 8 1 -0.000011415 -0.000047360 -0.000015979 9 6 -0.000034020 0.000030299 0.000000397 10 1 0.000014515 -0.000072331 -0.000021944 11 6 0.000009854 0.000028348 -0.000026570 12 1 -0.000005133 0.000002370 0.000031673 13 1 -0.000006892 -0.000019782 0.000002367 14 1 -0.000001846 0.000013442 -0.000006265 15 8 0.000020832 -0.000041814 0.000004898 16 8 0.000035396 0.000069869 -0.000001938 17 1 -0.000061114 -0.000040125 0.000003308 18 8 0.000033691 -0.000102946 -0.000028276 19 8 0.000025879 0.000061572 0.000082492 20 1 -0.000055605 -0.000016733 -0.000052961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102946 RMS 0.000034094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075082 RMS 0.000019959 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 DE= -1.53D-06 DEPred=-9.42D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 3.3013D-01 9.1057D-02 Trust test= 1.62D+00 RLast= 3.04D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00087 0.00348 0.00413 0.00513 0.00677 Eigenvalues --- 0.00909 0.01242 0.01961 0.04191 0.04566 Eigenvalues --- 0.05159 0.05498 0.05581 0.05694 0.06216 Eigenvalues --- 0.07062 0.07187 0.08164 0.08496 0.15883 Eigenvalues --- 0.15939 0.15970 0.15996 0.16016 0.16026 Eigenvalues --- 0.16084 0.16526 0.18122 0.18822 0.20561 Eigenvalues --- 0.21263 0.21767 0.25718 0.28406 0.29338 Eigenvalues --- 0.30527 0.31184 0.33131 0.33273 0.33745 Eigenvalues --- 0.33898 0.34014 0.34178 0.34279 0.34337 Eigenvalues --- 0.34434 0.35101 0.36207 0.36992 0.40232 Eigenvalues --- 0.40962 0.51927 0.56546 0.59306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.18874912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76975 -0.86718 0.00044 0.11792 -0.02094 Iteration 1 RMS(Cart)= 0.00374389 RMS(Int)= 0.00001737 Iteration 2 RMS(Cart)= 0.00001801 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 2.05940 0.00001 0.00000 -0.00001 -0.00001 2.05939 R2 2.06025 0.00000 0.00006 -0.00003 0.00002 2.06028 R3 2.05520 0.00001 -0.00001 0.00001 0.00000 2.05520 R4 2.87268 0.00002 0.00000 -0.00006 -0.00006 2.87262 R5 2.06259 0.00001 -0.00005 0.00000 -0.00005 2.06254 R6 2.90336 0.00004 -0.00025 0.00013 -0.00012 2.90323 R7 2.68157 0.00000 0.00044 -0.00009 0.00035 2.68192 R8 2.07417 -0.00003 0.00012 -0.00011 0.00001 2.07418 R9 2.80695 0.00003 -0.00043 0.00005 -0.00037 2.80658 R10 2.73119 0.00005 0.00065 0.00014 0.00079 2.73198 R11 2.04229 0.00001 0.00001 -0.00004 -0.00003 2.04226 R12 2.80371 0.00000 0.00008 -0.00003 0.00005 2.80377 R13 2.07532 0.00001 0.00002 -0.00001 0.00001 2.07533 R14 2.06368 0.00002 0.00012 0.00005 0.00017 2.06386 R15 2.05962 0.00000 -0.00011 -0.00007 -0.00018 2.05944 R16 2.68314 -0.00004 -0.00031 -0.00004 -0.00034 2.68280 R17 1.83491 0.00007 -0.00016 0.00009 -0.00007 1.83484 R18 2.68945 -0.00006 -0.00010 -0.00009 -0.00020 2.68926 R19 1.82210 0.00008 -0.00014 0.00006 -0.00007 1.82203 A1 1.89125 0.00000 -0.00001 -0.00001 -0.00002 1.89123 A2 1.89921 -0.00001 0.00010 -0.00003 0.00007 1.89928 A3 1.92954 0.00000 -0.00006 -0.00004 -0.00010 1.92944 A4 1.89192 -0.00001 0.00005 -0.00001 0.00003 1.89196 A5 1.93600 0.00000 -0.00003 -0.00001 -0.00005 1.93596 A6 1.91506 0.00001 -0.00004 0.00010 0.00007 1.91512 A7 1.92778 -0.00001 0.00012 0.00003 0.00015 1.92793 A8 1.92865 0.00003 0.00016 0.00016 0.00032 1.92897 A9 1.85036 0.00001 0.00016 -0.00009 0.00007 1.85043 A10 1.89220 0.00000 -0.00001 0.00008 0.00007 1.89227 A11 1.88740 0.00000 -0.00008 -0.00018 -0.00026 1.88715 A12 1.97707 -0.00003 -0.00034 -0.00001 -0.00035 1.97672 A13 1.86444 0.00001 0.00022 0.00001 0.00023 1.86467 A14 1.99416 0.00001 0.00022 0.00008 0.00029 1.99445 A15 1.98942 -0.00001 -0.00053 0.00008 -0.00046 1.98896 A16 1.92033 0.00000 0.00024 -0.00010 0.00014 1.92047 A17 1.72342 0.00000 -0.00023 -0.00013 -0.00036 1.72306 A18 1.94958 -0.00001 0.00008 0.00002 0.00010 1.94968 A19 2.07289 -0.00001 0.00004 -0.00004 0.00000 2.07289 A20 2.10912 0.00000 -0.00001 -0.00009 -0.00010 2.10902 A21 2.09961 0.00001 0.00006 0.00014 0.00021 2.09982 A22 1.93782 0.00001 0.00001 0.00002 0.00003 1.93785 A23 1.94771 0.00000 0.00009 -0.00004 0.00004 1.94776 A24 1.95447 0.00000 -0.00004 0.00005 0.00001 1.95448 A25 1.85958 -0.00001 -0.00050 -0.00027 -0.00077 1.85881 A26 1.86160 0.00000 0.00037 0.00020 0.00057 1.86217 A27 1.89809 0.00000 0.00007 0.00004 0.00011 1.89820 A28 1.91856 -0.00003 0.00019 -0.00026 -0.00007 1.91848 A29 1.77848 -0.00001 0.00008 -0.00004 0.00004 1.77852 A30 1.92890 -0.00001 -0.00005 0.00014 0.00009 1.92899 A31 1.79784 0.00003 0.00009 0.00012 0.00021 1.79805 D1 -1.10202 -0.00001 0.00057 -0.00004 0.00053 -1.10149 D2 0.99172 0.00001 0.00073 0.00018 0.00091 0.99263 D3 3.14048 0.00000 0.00051 0.00021 0.00072 3.14120 D4 3.08268 0.00000 0.00064 0.00001 0.00065 3.08333 D5 -1.10676 0.00001 0.00080 0.00023 0.00103 -1.10573 D6 1.04200 0.00000 0.00058 0.00025 0.00084 1.04283 D7 0.99282 0.00000 0.00063 -0.00003 0.00059 0.99341 D8 3.08656 0.00001 0.00079 0.00018 0.00097 3.08753 D9 -1.04787 0.00000 0.00057 0.00021 0.00078 -1.04709 D10 -0.92616 0.00000 0.00025 -0.00051 -0.00026 -0.92642 D11 1.20168 0.00001 0.00084 -0.00057 0.00027 1.20195 D12 -2.81044 0.00000 0.00065 -0.00040 0.00025 -2.81019 D13 1.18884 0.00000 0.00048 -0.00032 0.00016 1.18900 D14 -2.96651 0.00001 0.00108 -0.00039 0.00069 -2.96582 D15 -0.69545 0.00000 0.00088 -0.00022 0.00067 -0.69478 D16 -2.99942 -0.00002 0.00016 -0.00050 -0.00034 -2.99975 D17 -0.87158 -0.00001 0.00075 -0.00056 0.00019 -0.87139 D18 1.39949 -0.00002 0.00056 -0.00039 0.00017 1.39966 D19 2.59504 0.00000 -0.00126 0.00000 -0.00126 2.59379 D20 0.52742 0.00000 -0.00144 0.00010 -0.00134 0.52608 D21 -1.57025 0.00002 -0.00115 0.00013 -0.00102 -1.57127 D22 0.23643 0.00002 -0.00043 0.00158 0.00115 0.23758 D23 -2.84534 0.00001 -0.00215 0.00115 -0.00099 -2.84633 D24 2.33331 0.00003 0.00017 0.00158 0.00175 2.33506 D25 -0.74846 0.00002 -0.00155 0.00115 -0.00039 -0.74885 D26 -2.05416 0.00003 0.00006 0.00138 0.00144 -2.05271 D27 1.14726 0.00002 -0.00166 0.00096 -0.00070 1.14656 D28 -1.27127 0.00000 0.00010 0.00004 0.00014 -1.27113 D29 3.04162 -0.00001 0.00017 0.00006 0.00024 3.04186 D30 1.02174 0.00000 -0.00001 0.00023 0.00023 1.02196 D31 1.52381 -0.00002 -0.00612 -0.00463 -0.01075 1.51306 D32 -0.54800 -0.00001 -0.00554 -0.00428 -0.00983 -0.55783 D33 -2.68054 -0.00001 -0.00567 -0.00433 -0.01001 -2.69055 D34 -1.55704 -0.00003 -0.00786 -0.00506 -0.01292 -1.56996 D35 2.65433 -0.00002 -0.00729 -0.00471 -0.01200 2.64233 D36 0.52179 -0.00002 -0.00742 -0.00476 -0.01217 0.50962 D37 1.32384 0.00000 0.00079 0.00004 0.00083 1.32466 D38 -1.37193 -0.00001 -0.00164 -0.00036 -0.00201 -1.37394 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.018731 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-6.387690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.629872 2.659945 1.220737 2 6 0 1.074498 2.195402 0.340887 3 1 0 0.563580 2.576266 -0.543733 4 1 0 2.121604 2.483587 0.283311 5 6 0 0.962664 0.681605 0.422746 6 1 0 1.525777 0.303076 1.277663 7 6 0 -0.505415 0.257866 0.582387 8 1 0 -0.905900 0.815339 1.438881 9 6 0 -1.344592 0.499028 -0.619018 10 1 0 -0.857491 0.726060 -1.556640 11 6 0 -2.825248 0.502733 -0.524245 12 1 0 -3.200104 1.497799 -0.249636 13 1 0 -3.180546 -0.185893 0.245390 14 1 0 -3.295372 0.241708 -1.472153 15 8 0 1.565344 0.179772 -0.760090 16 8 0 2.158645 -1.083907 -0.502042 17 1 0 1.382737 -1.666783 -0.470818 18 8 0 -0.677031 -1.083316 1.094083 19 8 0 -0.343890 -2.043704 0.098158 20 1 0 -1.127243 -2.054502 -0.463869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089784 0.000000 3 H 1.767696 1.090251 0.000000 4 H 1.770632 1.087565 1.766360 0.000000 5 C 2.159021 1.520127 2.164044 2.147026 0.000000 6 H 2.522047 2.159189 3.067685 2.469489 1.091450 7 C 2.732463 2.511671 2.790318 3.456083 1.536325 8 H 2.410135 2.651818 3.031664 3.644746 2.131184 9 C 3.457278 3.106622 2.821650 4.094776 2.538117 10 H 3.696753 3.080934 2.543361 3.917822 2.689407 11 C 4.431296 4.338387 3.972918 5.389553 3.908589 12 H 4.263953 4.371223 3.926182 5.438418 4.294987 13 H 4.854831 4.876996 4.719186 5.936359 4.236768 14 H 5.339201 5.118574 4.604741 6.119747 4.681349 15 O 3.309085 2.348583 2.606438 2.589531 1.419211 16 O 4.395629 3.555246 3.992848 3.653104 2.324358 17 H 4.706246 3.958579 4.322013 4.282547 2.547518 18 O 3.966868 3.792776 4.196915 4.605704 2.500848 19 O 4.932820 4.476690 4.751804 5.158421 3.039696 20 H 5.305786 4.853553 4.930444 5.630945 3.555290 6 7 8 9 10 6 H 0.000000 7 C 2.147368 0.000000 8 H 2.490272 1.097610 0.000000 9 C 3.445985 1.485177 2.127780 0.000000 10 H 3.727218 2.217792 2.997242 1.080716 0.000000 11 C 4.713613 2.581903 2.763238 1.483690 2.233334 12 H 5.108224 3.080754 2.929200 2.139372 2.791358 13 H 4.842949 2.732548 2.756973 2.141739 3.078239 14 H 5.550561 3.464860 3.809560 2.144667 2.486966 15 O 2.041863 2.469085 3.368451 2.930794 2.608266 16 O 2.343416 3.173887 4.094601 3.846042 3.672225 17 H 2.637801 2.894587 3.878884 3.485833 3.453018 18 O 2.609243 1.445702 1.943234 2.425730 3.214459 19 O 3.224013 2.357496 3.207416 2.825107 3.267068 20 H 3.953432 2.613115 3.450426 2.567456 2.999741 11 12 13 14 15 11 C 0.000000 12 H 1.098219 0.000000 13 H 1.092145 1.755065 0.000000 14 H 1.089807 1.755389 1.773691 0.000000 15 O 4.408767 4.970639 4.864995 4.912986 0.000000 16 O 5.230403 5.953580 5.465533 5.696023 1.419677 17 H 4.734638 5.573683 4.850726 5.150700 1.877975 18 O 3.122398 3.851445 2.791636 3.898328 3.172002 19 O 3.609551 4.563021 3.394076 4.049719 3.053786 20 H 3.070231 4.118433 2.865450 3.315117 3.511375 16 17 18 19 20 16 O 0.000000 17 H 0.970954 0.000000 18 O 3.254025 2.651791 0.000000 19 O 2.746658 1.856622 1.423093 0.000000 20 H 3.426452 2.539759 1.890267 0.964175 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 0.740221 2.631000 1.221399 2 6 0 1.165775 2.151906 0.339921 3 1 0 0.668910 2.554256 -0.543190 4 1 0 2.223103 2.399860 0.281839 5 6 0 0.996046 0.643317 0.418256 6 1 0 1.545126 0.241371 1.271610 7 6 0 -0.487037 0.275804 0.578558 8 1 0 -0.864942 0.846124 1.436853 9 6 0 -1.317613 0.551923 -0.621297 10 1 0 -0.823150 0.762408 -1.558928 11 6 0 -2.796936 0.612181 -0.524817 12 1 0 -3.133060 1.620215 -0.247378 13 1 0 -3.177574 -0.064198 0.243562 14 1 0 -3.277725 0.371707 -1.472811 15 8 0 1.577786 0.121643 -0.766478 16 8 0 2.122452 -1.164492 -0.512161 17 1 0 1.324792 -1.717255 -0.481454 18 8 0 -0.709431 -1.059061 1.087214 19 8 0 -0.414421 -2.029071 0.088593 20 1 0 -1.198204 -2.008437 -0.472560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9139632 1.3625009 0.9758291 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 512.1141145023 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 = 512.1020916065 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000027 0.000190 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836328257 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000004106 0.000018069 0.000014691 2 6 -0.000026298 -0.000015237 -0.000011214 3 1 0.000004720 0.000003660 0.000001869 4 1 0.000010073 0.000005420 0.000005556 5 6 0.000042442 0.000010132 -0.000106559 6 1 0.000010029 -0.000001130 0.000013920 7 6 0.000009300 -0.000058775 0.000190277 8 1 -0.000004820 -0.000030606 -0.000026825 9 6 -0.000064056 0.000012207 -0.000074284 10 1 0.000018988 -0.000057898 -0.000018024 11 6 0.000024767 0.000035611 0.000002404 12 1 -0.000000903 0.000007154 0.000021028 13 1 -0.000001196 -0.000019930 -0.000001399 14 1 -0.000004131 0.000009042 -0.000006106 15 8 -0.000030555 0.000074826 0.000049709 16 8 0.000094936 -0.000011888 -0.000001574 17 1 -0.000079529 -0.000051531 0.000006587 18 8 0.000016855 0.000046148 -0.000059072 19 8 0.000056939 0.000029292 0.000056810 20 1 -0.000073455 -0.000004567 -0.000057793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190277 RMS 0.000045219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094150 RMS 0.000025097 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 15 DE= -1.12D-06 DEPred=-6.39D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 3.3013D-01 8.4783D-02 Trust test= 1.75D+00 RLast= 2.83D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00058 0.00294 0.00369 0.00417 0.00672 Eigenvalues --- 0.00919 0.01224 0.02011 0.04220 0.04638 Eigenvalues --- 0.05303 0.05541 0.05630 0.05695 0.06249 Eigenvalues --- 0.07062 0.07180 0.08200 0.08488 0.15878 Eigenvalues --- 0.15946 0.15962 0.16012 0.16017 0.16060 Eigenvalues --- 0.16087 0.16461 0.18098 0.18890 0.20587 Eigenvalues --- 0.21332 0.21995 0.25819 0.28409 0.29442 Eigenvalues --- 0.30531 0.33028 0.33253 0.33291 0.33821 Eigenvalues --- 0.33897 0.34038 0.34194 0.34265 0.34373 Eigenvalues --- 0.34954 0.35956 0.37061 0.37190 0.40867 Eigenvalues --- 0.43370 0.52057 0.58090 0.61017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.33561864D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07581 -1.00569 -0.34401 0.26304 0.01084 Iteration 1 RMS(Cart)= 0.00499057 RMS(Int)= 0.00003032 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00002 0.00001 0.00001 0.00002 2.05942 R2 2.06028 0.00000 0.00002 0.00002 0.00004 2.06032 R3 2.05520 0.00001 0.00001 0.00000 0.00001 2.05521 R4 2.87262 0.00001 -0.00004 0.00000 -0.00004 2.87258 R5 2.06254 0.00002 -0.00005 0.00003 -0.00001 2.06253 R6 2.90323 0.00003 -0.00011 -0.00001 -0.00012 2.90312 R7 2.68192 -0.00006 0.00037 -0.00001 0.00036 2.68228 R8 2.07418 -0.00003 -0.00003 0.00001 -0.00002 2.07416 R9 2.80658 0.00007 -0.00038 0.00012 -0.00026 2.80632 R10 2.73198 -0.00009 0.00086 -0.00010 0.00076 2.73274 R11 2.04226 0.00001 -0.00001 0.00002 0.00001 2.04226 R12 2.80377 -0.00002 0.00004 0.00001 0.00005 2.80381 R13 2.07533 0.00001 0.00002 0.00002 0.00004 2.07537 R14 2.06386 0.00001 0.00017 0.00009 0.00026 2.06412 R15 2.05944 0.00001 -0.00016 -0.00007 -0.00024 2.05920 R16 2.68280 0.00006 -0.00038 0.00019 -0.00018 2.68262 R17 1.83484 0.00009 -0.00003 0.00001 -0.00002 1.83482 R18 2.68926 -0.00002 -0.00026 0.00003 -0.00023 2.68903 R19 1.82203 0.00009 -0.00003 0.00001 -0.00002 1.82201 A1 1.89123 -0.00001 -0.00003 -0.00001 -0.00004 1.89119 A2 1.89928 -0.00001 0.00006 -0.00003 0.00003 1.89930 A3 1.92944 0.00001 -0.00008 0.00005 -0.00003 1.92941 A4 1.89196 0.00000 0.00003 0.00001 0.00004 1.89200 A5 1.93596 0.00000 -0.00006 0.00003 -0.00003 1.93593 A6 1.91512 0.00000 0.00007 -0.00004 0.00003 1.91515 A7 1.92793 0.00000 0.00017 -0.00003 0.00014 1.92807 A8 1.92897 -0.00002 0.00036 -0.00024 0.00012 1.92908 A9 1.85043 0.00001 0.00015 0.00001 0.00016 1.85059 A10 1.89227 0.00000 0.00004 0.00000 0.00005 1.89232 A11 1.88715 -0.00001 -0.00033 0.00017 -0.00015 1.88699 A12 1.97672 0.00000 -0.00040 0.00009 -0.00030 1.97642 A13 1.86467 0.00000 0.00031 0.00002 0.00033 1.86500 A14 1.99445 -0.00002 0.00028 -0.00010 0.00017 1.99462 A15 1.98896 0.00004 -0.00049 0.00003 -0.00046 1.98850 A16 1.92047 0.00001 0.00019 0.00000 0.00018 1.92065 A17 1.72306 0.00000 -0.00036 0.00015 -0.00022 1.72284 A18 1.94968 -0.00003 0.00004 -0.00005 -0.00001 1.94966 A19 2.07289 0.00000 -0.00004 -0.00001 -0.00005 2.07284 A20 2.10902 -0.00002 -0.00005 -0.00020 -0.00025 2.10877 A21 2.09982 0.00003 0.00021 0.00022 0.00043 2.10026 A22 1.93785 0.00000 0.00005 -0.00004 0.00001 1.93786 A23 1.94776 -0.00001 0.00003 -0.00002 0.00001 1.94776 A24 1.95448 0.00000 0.00000 0.00009 0.00010 1.95458 A25 1.85881 0.00000 -0.00072 -0.00029 -0.00101 1.85780 A26 1.86217 0.00000 0.00054 0.00025 0.00080 1.86296 A27 1.89820 0.00000 0.00009 0.00000 0.00009 1.89829 A28 1.91848 0.00000 -0.00003 0.00009 0.00006 1.91855 A29 1.77852 -0.00001 0.00001 0.00012 0.00012 1.77864 A30 1.92899 -0.00004 0.00006 -0.00002 0.00004 1.92903 A31 1.79805 0.00001 0.00031 -0.00010 0.00020 1.79825 D1 -1.10149 0.00000 0.00050 -0.00015 0.00035 -1.10114 D2 0.99263 0.00000 0.00090 -0.00032 0.00058 0.99321 D3 3.14120 0.00000 0.00072 -0.00034 0.00037 3.14157 D4 3.08333 0.00000 0.00062 -0.00018 0.00044 3.08377 D5 -1.10573 -0.00001 0.00102 -0.00036 0.00066 -1.10507 D6 1.04283 0.00000 0.00084 -0.00038 0.00046 1.04329 D7 0.99341 0.00000 0.00057 -0.00019 0.00038 0.99379 D8 3.08753 -0.00001 0.00097 -0.00036 0.00061 3.08814 D9 -1.04709 0.00000 0.00079 -0.00038 0.00041 -1.04668 D10 -0.92642 0.00001 -0.00040 0.00018 -0.00022 -0.92664 D11 1.20195 0.00001 0.00023 0.00013 0.00036 1.20231 D12 -2.81019 -0.00001 0.00008 -0.00002 0.00006 -2.81013 D13 1.18900 0.00000 0.00006 0.00000 0.00005 1.18905 D14 -2.96582 0.00000 0.00069 -0.00006 0.00063 -2.96519 D15 -0.69478 -0.00002 0.00054 -0.00020 0.00033 -0.69444 D16 -2.99975 0.00000 -0.00058 0.00028 -0.00030 -3.00006 D17 -0.87139 0.00000 0.00006 0.00022 0.00028 -0.87111 D18 1.39966 -0.00002 -0.00010 0.00008 -0.00002 1.39964 D19 2.59379 0.00002 -0.00106 0.00040 -0.00066 2.59312 D20 0.52608 0.00001 -0.00118 0.00035 -0.00083 0.52525 D21 -1.57127 0.00001 -0.00076 0.00016 -0.00059 -1.57186 D22 0.23758 0.00003 0.00249 0.00174 0.00423 0.24181 D23 -2.84633 0.00003 -0.00003 0.00157 0.00154 -2.84479 D24 2.33506 0.00002 0.00322 0.00169 0.00491 2.33997 D25 -0.74885 0.00002 0.00070 0.00152 0.00222 -0.74663 D26 -2.05271 0.00002 0.00291 0.00184 0.00474 -2.04797 D27 1.14656 0.00002 0.00039 0.00167 0.00205 1.14861 D28 -1.27113 0.00000 -0.00022 0.00006 -0.00016 -1.27128 D29 3.04186 -0.00001 -0.00020 -0.00005 -0.00026 3.04160 D30 1.02196 -0.00002 -0.00024 -0.00011 -0.00035 1.02162 D31 1.51306 -0.00002 -0.01018 -0.00562 -0.01580 1.49726 D32 -0.55783 -0.00001 -0.00932 -0.00522 -0.01454 -0.57237 D33 -2.69055 -0.00001 -0.00946 -0.00527 -0.01473 -2.70527 D34 -1.56996 -0.00002 -0.01273 -0.00579 -0.01852 -1.58848 D35 2.64233 -0.00001 -0.01187 -0.00538 -0.01725 2.62508 D36 0.50962 -0.00001 -0.01201 -0.00543 -0.01744 0.49218 D37 1.32466 -0.00001 0.00096 -0.00054 0.00042 1.32508 D38 -1.37394 0.00000 -0.00240 0.00107 -0.00132 -1.37526 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.026282 0.001800 NO RMS Displacement 0.004990 0.001200 NO Predicted change in Energy=-7.518723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.629822 2.660974 1.219481 2 6 0 1.074222 2.195878 0.339793 3 1 0 0.563022 2.576205 -0.544921 4 1 0 2.121326 2.483998 0.281748 5 6 0 0.962323 0.682161 0.422625 6 1 0 1.525284 0.304027 1.277807 7 6 0 -0.505710 0.258411 0.582057 8 1 0 -0.906778 0.816072 1.438142 9 6 0 -1.344532 0.498148 -0.619711 10 1 0 -0.857044 0.720386 -1.558285 11 6 0 -2.825186 0.503535 -0.524609 12 1 0 -3.197995 1.495472 -0.236151 13 1 0 -3.181743 -0.194132 0.236449 14 1 0 -3.296020 0.255615 -1.475532 15 8 0 1.565176 0.179257 -0.759897 16 8 0 2.159047 -1.083802 -0.500663 17 1 0 1.383520 -1.667153 -0.469109 18 8 0 -0.676762 -1.082866 1.094823 19 8 0 -0.343176 -2.043751 0.099701 20 1 0 -1.126904 -2.056355 -0.461749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089797 0.000000 3 H 1.767700 1.090272 0.000000 4 H 1.770664 1.087570 1.766408 0.000000 5 C 2.158990 1.520106 2.164022 2.147033 0.000000 6 H 2.521994 2.159266 3.067749 2.469752 1.091443 7 C 2.732773 2.511704 2.790061 3.456117 1.536263 8 H 2.410936 2.652281 3.031653 3.645359 2.131372 9 C 3.458108 3.106977 2.821822 4.094924 2.538091 10 H 3.700356 3.083758 2.547069 3.920043 2.689900 11 C 4.430966 4.337810 3.971942 5.388916 3.908245 12 H 4.257868 4.367392 3.925375 5.435124 4.289954 13 H 4.862716 4.882219 4.723195 5.941126 4.239792 14 H 5.334893 5.114591 4.598193 6.115665 4.681712 15 O 3.309342 2.348854 2.606892 2.589625 1.419402 16 O 4.395540 3.555209 3.993108 3.652778 2.324486 17 H 4.706599 3.958913 4.322621 4.282545 2.547915 18 O 3.967246 3.792912 4.196979 4.605747 2.500755 19 O 4.933058 4.476730 4.751918 5.158238 3.039606 20 H 5.307147 4.854782 4.931874 5.631926 3.556186 6 7 8 9 10 6 H 0.000000 7 C 2.147344 0.000000 8 H 2.490547 1.097598 0.000000 9 C 3.445882 1.485040 2.127783 0.000000 10 H 3.727232 2.217638 2.998366 1.080720 0.000000 11 C 4.713289 2.581620 2.762310 1.483714 2.233627 12 H 5.101076 3.073789 2.917964 2.139415 2.798007 13 H 4.846513 2.735944 2.764063 2.141870 3.075977 14 H 5.552314 3.466917 3.809473 2.144658 2.484243 15 O 2.041910 2.468942 3.368600 2.930485 2.607181 16 O 2.343220 3.174075 4.094847 3.846012 3.670213 17 H 2.637681 2.895158 3.879366 3.486184 3.450619 18 O 2.608824 1.446103 1.943384 2.425933 3.212974 19 O 3.223528 2.357760 3.207438 2.825158 3.263959 20 H 3.953677 2.614107 3.450924 2.568618 2.997583 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.092283 1.754530 0.000000 14 H 1.089681 1.755825 1.773757 0.000000 15 O 4.408604 4.969359 4.864706 4.914182 0.000000 16 O 5.230945 5.951514 5.464329 5.701067 1.419579 17 H 4.735839 5.571961 4.848632 5.158296 1.877974 18 O 3.123292 3.843948 2.793132 3.906248 3.171629 19 O 3.610928 4.559483 3.390760 4.060509 3.053273 20 H 3.072645 4.117741 2.859671 3.328367 3.512000 16 17 18 19 20 16 O 0.000000 17 H 0.970945 0.000000 18 O 3.253827 2.651799 0.000000 19 O 2.746462 1.856569 1.422971 0.000000 20 H 3.427076 2.540426 1.890298 0.964166 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 0.738677 2.631533 1.221705 2 6 0 1.164198 2.152755 0.340024 3 1 0 0.666721 2.554891 -0.542866 4 1 0 2.221369 2.401312 0.281560 5 6 0 0.995311 0.644090 0.418308 6 1 0 1.544561 0.242283 1.271609 7 6 0 -0.487496 0.275575 0.578267 8 1 0 -0.866247 0.845290 1.436576 9 6 0 -1.318030 0.550590 -0.621700 10 1 0 -0.823564 0.757209 -1.560192 11 6 0 -2.797315 0.611583 -0.524727 12 1 0 -3.132072 1.615979 -0.232731 13 1 0 -3.179100 -0.074511 0.234613 14 1 0 -3.278256 0.384607 -1.475823 15 8 0 1.577399 0.122499 -0.766520 16 8 0 2.123443 -1.162892 -0.511944 17 1 0 1.326477 -1.716640 -0.481225 18 8 0 -0.708495 -1.059891 1.087091 19 8 0 -0.412562 -2.029555 0.088580 20 1 0 -1.196845 -2.010793 -0.471924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9136939 1.3625920 0.9757896 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 512.1066634537 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 = 512.0946402055 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000003 -0.000318 Ang= -0.04 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) = -497.836329464 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000000155 0.000013191 0.000010546 2 6 -0.000035730 -0.000014820 -0.000026159 3 1 0.000011166 -0.000002618 0.000007450 4 1 0.000006010 0.000004827 0.000007493 5 6 0.000072467 -0.000039490 -0.000186424 6 1 0.000008137 0.000009443 0.000016447 7 6 0.000011681 -0.000208145 0.000303940 8 1 0.000004166 -0.000017020 -0.000044956 9 6 -0.000091094 0.000011278 -0.000133202 10 1 0.000017408 -0.000037335 -0.000000194 11 6 0.000033033 0.000040882 0.000029116 12 1 0.000007611 0.000004099 0.000008044 13 1 0.000004454 -0.000015145 -0.000007405 14 1 -0.000002486 0.000003577 -0.000001500 15 8 -0.000076499 0.000166209 0.000098747 16 8 0.000129748 -0.000051783 0.000015206 17 1 -0.000089947 -0.000039446 0.000002920 18 8 -0.000011177 0.000181157 -0.000070898 19 8 0.000072385 -0.000014312 0.000020390 20 1 -0.000071177 0.000005451 -0.000049561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303940 RMS 0.000075153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193303 RMS 0.000038723 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 15 16 DE= -1.21D-06 DEPred=-7.52D-07 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 3.3013D-01 1.2402D-01 Trust test= 1.61D+00 RLast= 4.13D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00042 0.00218 0.00362 0.00419 0.00664 Eigenvalues --- 0.00925 0.01172 0.02035 0.04220 0.04663 Eigenvalues --- 0.05367 0.05556 0.05669 0.05698 0.06270 Eigenvalues --- 0.07061 0.07179 0.08189 0.08487 0.15868 Eigenvalues --- 0.15940 0.15963 0.16014 0.16021 0.16064 Eigenvalues --- 0.16099 0.16455 0.18152 0.18875 0.20609 Eigenvalues --- 0.21342 0.22100 0.25856 0.28402 0.29496 Eigenvalues --- 0.30530 0.33114 0.33273 0.33397 0.33752 Eigenvalues --- 0.33908 0.34037 0.34203 0.34215 0.34378 Eigenvalues --- 0.34781 0.35592 0.37400 0.38275 0.41264 Eigenvalues --- 0.48869 0.52225 0.58218 0.61572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.19516988D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.05331 -2.76152 -0.25148 1.28783 -0.32814 Iteration 1 RMS(Cart)= 0.00739872 RMS(Int)= 0.00004831 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00001 0.00007 -0.00004 0.00003 2.05945 R2 2.06032 -0.00001 0.00004 -0.00004 0.00001 2.06032 R3 2.05521 0.00001 0.00005 -0.00002 0.00003 2.05524 R4 2.87258 0.00000 -0.00008 0.00009 0.00001 2.87259 R5 2.06253 0.00001 0.00010 -0.00006 0.00004 2.06257 R6 2.90312 0.00004 0.00012 0.00001 0.00013 2.90324 R7 2.68228 -0.00014 0.00006 -0.00023 -0.00017 2.68212 R8 2.07416 -0.00005 -0.00019 -0.00003 -0.00022 2.07394 R9 2.80632 0.00010 0.00019 0.00002 0.00021 2.80653 R10 2.73274 -0.00019 0.00046 -0.00035 0.00011 2.73285 R11 2.04226 0.00000 0.00006 -0.00006 0.00001 2.04227 R12 2.80381 -0.00004 0.00001 -0.00011 -0.00009 2.80372 R13 2.07537 0.00000 0.00007 -0.00004 0.00003 2.07541 R14 2.06412 0.00000 0.00028 0.00004 0.00032 2.06444 R15 2.05920 0.00000 -0.00018 -0.00011 -0.00030 2.05890 R16 2.68262 0.00010 0.00016 -0.00008 0.00008 2.68269 R17 1.83482 0.00010 0.00020 -0.00007 0.00012 1.83494 R18 2.68903 0.00003 -0.00027 0.00017 -0.00011 2.68892 R19 1.82201 0.00009 0.00017 -0.00006 0.00011 1.82212 A1 1.89119 0.00000 -0.00005 0.00004 0.00000 1.89119 A2 1.89930 -0.00001 -0.00008 0.00000 -0.00008 1.89922 A3 1.92941 0.00001 0.00002 0.00003 0.00004 1.92945 A4 1.89200 0.00000 0.00003 -0.00002 0.00001 1.89201 A5 1.93593 0.00000 0.00002 -0.00012 -0.00010 1.93583 A6 1.91515 0.00000 0.00007 0.00006 0.00013 1.91528 A7 1.92807 0.00001 0.00009 0.00000 0.00009 1.92816 A8 1.92908 -0.00003 -0.00023 0.00003 -0.00021 1.92888 A9 1.85059 -0.00001 -0.00003 -0.00009 -0.00012 1.85047 A10 1.89232 0.00000 0.00012 -0.00001 0.00011 1.89243 A11 1.88699 -0.00001 0.00005 -0.00006 -0.00001 1.88698 A12 1.97642 0.00004 0.00001 0.00014 0.00014 1.97656 A13 1.86500 -0.00001 0.00033 -0.00012 0.00021 1.86521 A14 1.99462 -0.00005 -0.00011 -0.00009 -0.00020 1.99442 A15 1.98850 0.00008 -0.00012 0.00028 0.00016 1.98866 A16 1.92065 0.00001 -0.00002 -0.00019 -0.00021 1.92044 A17 1.72284 0.00000 0.00005 0.00012 0.00017 1.72301 A18 1.94966 -0.00003 -0.00007 0.00000 -0.00007 1.94959 A19 2.07284 0.00000 -0.00020 0.00002 -0.00018 2.07266 A20 2.10877 -0.00004 -0.00032 -0.00028 -0.00060 2.10817 A21 2.10026 0.00004 0.00064 0.00024 0.00088 2.10114 A22 1.93786 -0.00001 0.00001 -0.00013 -0.00011 1.93775 A23 1.94776 -0.00001 -0.00010 0.00000 -0.00009 1.94767 A24 1.95458 0.00001 0.00023 0.00002 0.00025 1.95483 A25 1.85780 0.00001 -0.00089 -0.00019 -0.00108 1.85672 A26 1.86296 0.00000 0.00074 0.00030 0.00104 1.86400 A27 1.89829 0.00000 -0.00002 0.00000 -0.00003 1.89826 A28 1.91855 -0.00002 -0.00006 0.00003 -0.00003 1.91851 A29 1.77864 -0.00004 0.00021 -0.00050 -0.00028 1.77836 A30 1.92903 -0.00003 0.00016 -0.00012 0.00004 1.92907 A31 1.79825 -0.00001 0.00009 0.00008 0.00018 1.79843 D1 -1.10114 0.00000 -0.00021 -0.00006 -0.00027 -1.10141 D2 0.99321 -0.00001 -0.00015 -0.00005 -0.00020 0.99301 D3 3.14157 0.00001 -0.00030 0.00007 -0.00023 3.14134 D4 3.08377 0.00000 -0.00017 -0.00005 -0.00022 3.08354 D5 -1.10507 -0.00002 -0.00012 -0.00005 -0.00016 -1.10523 D6 1.04329 0.00001 -0.00026 0.00007 -0.00019 1.04311 D7 0.99379 0.00000 -0.00026 0.00000 -0.00026 0.99353 D8 3.08814 -0.00001 -0.00020 0.00001 -0.00020 3.08795 D9 -1.04668 0.00001 -0.00035 0.00013 -0.00022 -1.04690 D10 -0.92664 0.00001 -0.00081 -0.00054 -0.00135 -0.92799 D11 1.20231 0.00000 -0.00067 -0.00092 -0.00159 1.20072 D12 -2.81013 -0.00002 -0.00099 -0.00074 -0.00174 -2.81187 D13 1.18905 0.00001 -0.00077 -0.00053 -0.00130 1.18775 D14 -2.96519 -0.00001 -0.00063 -0.00091 -0.00154 -2.96673 D15 -0.69444 -0.00003 -0.00095 -0.00073 -0.00169 -0.69613 D16 -3.00006 0.00003 -0.00062 -0.00053 -0.00114 -3.00120 D17 -0.87111 0.00001 -0.00048 -0.00091 -0.00139 -0.87250 D18 1.39964 -0.00001 -0.00080 -0.00073 -0.00153 1.39810 D19 2.59312 0.00002 0.00074 0.00016 0.00091 2.59403 D20 0.52525 0.00002 0.00063 0.00025 0.00088 0.52613 D21 -1.57186 0.00000 0.00044 0.00021 0.00065 -1.57121 D22 0.24181 0.00004 0.00991 0.00028 0.01019 0.25200 D23 -2.84479 0.00005 0.00730 0.00073 0.00803 -2.83676 D24 2.33997 0.00001 0.01024 -0.00008 0.01017 2.35014 D25 -0.74663 0.00002 0.00763 0.00037 0.00800 -0.73863 D26 -2.04797 0.00000 0.01025 -0.00003 0.01022 -2.03776 D27 1.14861 0.00001 0.00764 0.00041 0.00805 1.15666 D28 -1.27128 0.00001 -0.00016 0.00001 -0.00015 -1.27143 D29 3.04160 -0.00001 -0.00052 -0.00002 -0.00054 3.04106 D30 1.02162 -0.00002 -0.00049 0.00013 -0.00036 1.02126 D31 1.49726 -0.00001 -0.01636 -0.00467 -0.02103 1.47624 D32 -0.57237 -0.00001 -0.01519 -0.00435 -0.01954 -0.59191 D33 -2.70527 -0.00001 -0.01526 -0.00436 -0.01962 -2.72489 D34 -1.58848 0.00000 -0.01899 -0.00421 -0.02319 -1.61167 D35 2.62508 -0.00001 -0.01782 -0.00389 -0.02170 2.60337 D36 0.49218 0.00000 -0.01788 -0.00390 -0.02178 0.47039 D37 1.32508 -0.00001 -0.00041 0.00118 0.00077 1.32586 D38 -1.37526 0.00001 0.00097 -0.00031 0.00066 -1.37460 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.041018 0.001800 NO RMS Displacement 0.007398 0.001200 NO Predicted change in Energy=-4.843823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.624902 2.661979 1.215670 2 6 0 1.071039 2.196044 0.337286 3 1 0 0.559999 2.573752 -0.548646 4 1 0 2.117660 2.486081 0.279779 5 6 0 0.961778 0.682277 0.422746 6 1 0 1.524746 0.306585 1.279027 7 6 0 -0.505780 0.256475 0.581733 8 1 0 -0.908204 0.813849 1.437216 9 6 0 -1.344298 0.494799 -0.620668 10 1 0 -0.856134 0.708016 -1.560985 11 6 0 -2.824729 0.508102 -0.523678 12 1 0 -3.190739 1.497649 -0.218715 13 1 0 -3.184777 -0.198578 0.227602 14 1 0 -3.298379 0.277321 -1.477332 15 8 0 1.566471 0.178522 -0.758368 16 8 0 2.161427 -1.083586 -0.496768 17 1 0 1.386342 -1.667678 -0.466091 18 8 0 -0.675369 -1.084992 1.094660 19 8 0 -0.340387 -2.045618 0.099839 20 1 0 -1.123678 -2.058919 -0.462307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089813 0.000000 3 H 1.767713 1.090276 0.000000 4 H 1.770638 1.087586 1.766432 0.000000 5 C 2.159036 1.520110 2.163956 2.147140 0.000000 6 H 2.522223 2.159347 3.067763 2.469867 1.091464 7 C 2.732539 2.511582 2.789877 3.456118 1.536330 8 H 2.411448 2.652868 3.032578 3.645801 2.131500 9 C 3.456379 3.105763 2.820209 4.094039 2.538079 10 H 3.704221 3.087338 2.551712 3.923439 2.690847 11 C 4.423175 4.332138 3.965340 5.383786 3.906877 12 H 4.239369 4.354268 3.915979 5.422601 4.280153 13 H 4.865462 4.884487 4.723528 5.943563 4.243572 14 H 5.322687 5.105503 4.585100 6.107335 4.682225 15 O 3.309220 2.348682 2.606549 2.589669 1.419314 16 O 4.395749 3.555357 3.992916 3.653417 2.324421 17 H 4.706808 3.958937 4.321966 4.283090 2.548053 18 O 3.968015 3.793251 4.196784 4.606256 2.500991 19 O 4.933390 4.476629 4.750769 5.158553 3.039953 20 H 5.306602 4.853952 4.929895 5.631517 3.556206 6 7 8 9 10 6 H 0.000000 7 C 2.147502 0.000000 8 H 2.490298 1.097480 0.000000 9 C 3.446110 1.485153 2.127641 0.000000 10 H 3.727654 2.217629 3.000520 1.080723 0.000000 11 C 4.712567 2.581235 2.758923 1.483664 2.234130 12 H 5.088975 3.064349 2.901665 2.139303 2.806348 13 H 4.851833 2.740348 2.769650 2.141890 3.073033 14 H 5.555259 3.469697 3.807282 2.144669 2.481342 15 O 2.041842 2.469043 3.368716 2.931138 2.606449 16 O 2.343371 3.173787 4.094287 3.846656 3.667161 17 H 2.638619 2.894897 3.878852 3.486631 3.445492 18 O 2.609786 1.446163 1.943490 2.426017 3.209362 19 O 3.225223 2.357798 3.207420 2.825011 3.256814 20 H 3.954997 2.613976 3.450712 2.568118 2.989081 11 12 13 14 15 11 C 0.000000 12 H 1.098257 0.000000 13 H 1.092452 1.753973 0.000000 14 H 1.089523 1.756390 1.773749 0.000000 15 O 4.409801 4.966123 4.867103 4.918683 0.000000 16 O 5.234114 5.948594 5.467161 5.711660 1.419620 17 H 4.740301 5.570473 4.851246 5.172257 1.877852 18 O 3.126774 3.836936 2.799044 3.918064 3.171124 19 O 3.616935 4.558588 3.393882 4.078386 3.052773 20 H 3.080088 4.120832 2.860939 3.349272 3.511509 16 17 18 19 20 16 O 0.000000 17 H 0.971011 0.000000 18 O 3.252700 2.650683 0.000000 19 O 2.746001 1.855993 1.422914 0.000000 20 H 3.427007 2.540332 1.890413 0.964225 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 0.723760 2.634385 1.220739 2 6 0 1.152645 2.157349 0.339725 3 1 0 0.653675 2.556129 -0.543850 4 1 0 2.208476 2.411774 0.282006 5 6 0 0.991925 0.647829 0.418794 6 1 0 1.542825 0.249422 1.272653 7 6 0 -0.489101 0.271629 0.577995 8 1 0 -0.871208 0.838660 1.436443 9 6 0 -1.320509 0.543658 -0.622188 10 1 0 -0.826536 0.744210 -1.562258 11 6 0 -2.799502 0.607013 -0.523067 12 1 0 -3.131167 1.607124 -0.213317 13 1 0 -3.182501 -0.090253 0.225655 14 1 0 -3.281943 0.396685 -1.477045 15 8 0 1.577605 0.128910 -0.765333 16 8 0 2.129496 -1.153882 -0.510025 17 1 0 1.334980 -1.711333 -0.480787 18 8 0 -0.703701 -1.065502 1.085356 19 8 0 -0.402924 -2.032639 0.085924 20 1 0 -1.186917 -2.016766 -0.475177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9130253 1.3632050 0.9754001 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 512.0964508581 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 = 512.0844271976 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000493 0.000108 -0.001958 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836330944 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 -0.000000481 0.000006705 0.000004295 2 6 -0.000032346 0.000001823 -0.000008314 3 1 0.000010748 -0.000004651 0.000007809 4 1 -0.000000851 -0.000007426 0.000006555 5 6 0.000055942 -0.000043857 -0.000134249 6 1 0.000000872 0.000010993 0.000013801 7 6 0.000007845 -0.000198911 0.000208255 8 1 0.000007014 0.000005054 -0.000022737 9 6 -0.000052729 0.000000851 -0.000096481 10 1 0.000005750 -0.000009791 0.000005369 11 6 0.000017441 0.000026000 0.000024818 12 1 0.000009451 0.000000817 -0.000001456 13 1 0.000006229 -0.000005980 -0.000008336 14 1 -0.000002023 -0.000001880 0.000001376 15 8 -0.000057619 0.000148603 0.000062800 16 8 0.000054900 -0.000062666 0.000006608 17 1 -0.000026831 -0.000035023 0.000009043 18 8 -0.000018362 0.000186606 -0.000046462 19 8 0.000047803 -0.000035291 -0.000022394 20 1 -0.000032751 0.000018025 -0.000010300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208255 RMS 0.000058275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183953 RMS 0.000030446 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 15 16 17 DE= -1.48D-06 DEPred=-4.84D-08 R= 3.06D+01 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 3.3013D-01 1.7037D-01 Trust test= 3.06D+01 RLast= 5.68D-02 DXMaxT set to 1.96D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00038 0.00181 0.00358 0.00420 0.00667 Eigenvalues --- 0.00891 0.01132 0.02004 0.04223 0.04643 Eigenvalues --- 0.05367 0.05437 0.05594 0.05694 0.06227 Eigenvalues --- 0.07058 0.07179 0.08148 0.08486 0.15875 Eigenvalues --- 0.15919 0.15968 0.16007 0.16024 0.16054 Eigenvalues --- 0.16107 0.16482 0.18200 0.18959 0.20649 Eigenvalues --- 0.21360 0.21902 0.26020 0.28381 0.29292 Eigenvalues --- 0.30510 0.32724 0.33159 0.33282 0.33468 Eigenvalues --- 0.33899 0.34019 0.34178 0.34207 0.34384 Eigenvalues --- 0.34543 0.35364 0.37281 0.38263 0.41074 Eigenvalues --- 0.47089 0.51971 0.53277 0.58410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.44743023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62830 -0.36150 -1.33651 1.17487 -0.10516 Iteration 1 RMS(Cart)= 0.00375829 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00001 0.00003 -0.00001 0.00002 2.05947 R2 2.06032 -0.00001 -0.00001 -0.00003 -0.00003 2.06029 R3 2.05524 0.00000 0.00002 -0.00001 0.00001 2.05525 R4 2.87259 0.00000 0.00006 0.00000 0.00006 2.87265 R5 2.06257 0.00001 0.00006 0.00000 0.00007 2.06263 R6 2.90324 0.00001 0.00014 0.00004 0.00018 2.90342 R7 2.68212 -0.00010 -0.00033 -0.00011 -0.00044 2.68168 R8 2.07394 -0.00002 -0.00014 -0.00001 -0.00015 2.07379 R9 2.80653 0.00007 0.00041 0.00007 0.00047 2.80700 R10 2.73285 -0.00018 -0.00050 -0.00019 -0.00070 2.73216 R11 2.04227 0.00000 0.00003 -0.00003 0.00000 2.04227 R12 2.80372 -0.00003 -0.00010 -0.00001 -0.00011 2.80361 R13 2.07541 0.00000 0.00002 -0.00002 0.00000 2.07540 R14 2.06444 0.00000 0.00010 0.00001 0.00011 2.06455 R15 2.05890 0.00000 -0.00008 -0.00002 -0.00010 2.05880 R16 2.68269 0.00010 0.00033 0.00001 0.00034 2.68303 R17 1.83494 0.00004 0.00012 0.00001 0.00013 1.83508 R18 2.68892 0.00004 0.00008 0.00003 0.00011 2.68902 R19 1.82212 0.00003 0.00012 -0.00001 0.00011 1.82223 A1 1.89119 0.00000 0.00000 0.00004 0.00004 1.89123 A2 1.89922 0.00000 -0.00011 0.00004 -0.00007 1.89915 A3 1.92945 0.00001 0.00012 -0.00002 0.00010 1.92955 A4 1.89201 0.00000 -0.00001 0.00001 -0.00001 1.89200 A5 1.93583 0.00000 -0.00002 -0.00003 -0.00005 1.93578 A6 1.91528 -0.00001 0.00001 -0.00003 -0.00002 1.91526 A7 1.92816 0.00001 -0.00006 -0.00005 -0.00011 1.92805 A8 1.92888 -0.00003 -0.00041 0.00008 -0.00033 1.92855 A9 1.85047 0.00000 -0.00008 -0.00003 -0.00012 1.85035 A10 1.89243 0.00000 0.00001 0.00003 0.00004 1.89247 A11 1.88698 0.00000 0.00021 -0.00002 0.00019 1.88717 A12 1.97656 0.00003 0.00034 -0.00001 0.00032 1.97688 A13 1.86521 -0.00001 -0.00001 -0.00010 -0.00011 1.86509 A14 1.99442 -0.00003 -0.00036 0.00005 -0.00031 1.99412 A15 1.98866 0.00006 0.00041 0.00005 0.00046 1.98912 A16 1.92044 0.00001 -0.00020 -0.00007 -0.00027 1.92018 A17 1.72301 0.00000 0.00040 -0.00001 0.00039 1.72340 A18 1.94959 -0.00002 -0.00015 0.00005 -0.00010 1.94949 A19 2.07266 0.00001 -0.00011 0.00004 -0.00007 2.07259 A20 2.10817 -0.00003 -0.00036 -0.00007 -0.00043 2.10774 A21 2.10114 0.00002 0.00046 0.00004 0.00050 2.10163 A22 1.93775 -0.00001 -0.00010 -0.00002 -0.00013 1.93762 A23 1.94767 -0.00001 -0.00009 -0.00003 -0.00012 1.94755 A24 1.95483 0.00001 0.00017 0.00003 0.00020 1.95503 A25 1.85672 0.00001 -0.00021 -0.00006 -0.00028 1.85645 A26 1.86400 0.00000 0.00033 0.00011 0.00043 1.86443 A27 1.89826 0.00000 -0.00009 -0.00002 -0.00011 1.89815 A28 1.91851 0.00000 0.00010 -0.00015 -0.00005 1.91846 A29 1.77836 0.00002 -0.00018 0.00036 0.00018 1.77854 A30 1.92907 -0.00004 -0.00007 -0.00006 -0.00012 1.92895 A31 1.79843 -0.00004 -0.00005 -0.00016 -0.00021 1.79822 D1 -1.10141 0.00001 -0.00056 -0.00018 -0.00075 -1.10215 D2 0.99301 -0.00001 -0.00085 -0.00012 -0.00097 0.99203 D3 3.14134 0.00000 -0.00073 -0.00011 -0.00085 3.14049 D4 3.08354 0.00000 -0.00063 -0.00020 -0.00083 3.08271 D5 -1.10523 -0.00001 -0.00092 -0.00014 -0.00106 -1.10629 D6 1.04311 0.00000 -0.00081 -0.00013 -0.00093 1.04217 D7 0.99353 0.00000 -0.00061 -0.00017 -0.00078 0.99276 D8 3.08795 -0.00001 -0.00090 -0.00011 -0.00100 3.08694 D9 -1.04690 0.00000 -0.00078 -0.00010 -0.00088 -1.04778 D10 -0.92799 0.00001 -0.00055 0.00038 -0.00017 -0.92815 D11 1.20072 0.00000 -0.00104 0.00026 -0.00078 1.19993 D12 -2.81187 -0.00001 -0.00121 0.00043 -0.00078 -2.81265 D13 1.18775 0.00000 -0.00087 0.00039 -0.00047 1.18728 D14 -2.96673 -0.00001 -0.00136 0.00027 -0.00109 -2.96782 D15 -0.69613 -0.00002 -0.00152 0.00044 -0.00109 -0.69721 D16 -3.00120 0.00002 -0.00038 0.00038 0.00000 -3.00120 D17 -0.87250 0.00001 -0.00087 0.00026 -0.00061 -0.87311 D18 1.39810 0.00000 -0.00104 0.00043 -0.00061 1.39749 D19 2.59403 0.00001 0.00155 -0.00031 0.00124 2.59527 D20 0.52613 0.00001 0.00155 -0.00022 0.00133 0.52745 D21 -1.57121 -0.00001 0.00118 -0.00024 0.00094 -1.57027 D22 0.25200 0.00003 0.00591 -0.00009 0.00582 0.25782 D23 -2.83676 0.00003 0.00598 -0.00010 0.00588 -2.83089 D24 2.35014 0.00000 0.00550 -0.00023 0.00527 2.35540 D25 -0.73863 0.00000 0.00557 -0.00024 0.00533 -0.73330 D26 -2.03776 0.00000 0.00580 -0.00026 0.00554 -2.03222 D27 1.15666 0.00000 0.00586 -0.00027 0.00560 1.16226 D28 -1.27143 0.00000 -0.00026 0.00017 -0.00009 -1.27152 D29 3.04106 -0.00001 -0.00061 0.00027 -0.00034 3.04072 D30 1.02126 -0.00001 -0.00054 0.00034 -0.00020 1.02106 D31 1.47624 -0.00001 -0.00711 -0.00139 -0.00851 1.46773 D32 -0.59191 -0.00001 -0.00672 -0.00128 -0.00799 -0.59990 D33 -2.72489 0.00000 -0.00666 -0.00126 -0.00791 -2.73280 D34 -1.61167 0.00000 -0.00703 -0.00140 -0.00843 -1.62010 D35 2.60337 0.00000 -0.00663 -0.00128 -0.00792 2.59545 D36 0.47039 0.00000 -0.00657 -0.00126 -0.00783 0.46256 D37 1.32586 -0.00001 -0.00021 -0.00053 -0.00074 1.32512 D38 -1.37460 0.00001 0.00197 0.00082 0.00280 -1.37180 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017972 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-1.942411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.620638 2.661959 1.213537 2 6 0 1.068563 2.195874 0.336132 3 1 0 0.558099 2.571970 -0.550795 4 1 0 2.114811 2.487476 0.279705 5 6 0 0.961549 0.681981 0.422738 6 1 0 1.524710 0.307916 1.279648 7 6 0 -0.505643 0.254560 0.581662 8 1 0 -0.908778 0.812035 1.436645 9 6 0 -1.344122 0.492107 -0.621228 10 1 0 -0.855655 0.700421 -1.562486 11 6 0 -2.824337 0.511197 -0.522791 12 1 0 -3.185723 1.500739 -0.212351 13 1 0 -3.186564 -0.197543 0.225580 14 1 0 -3.300007 0.286831 -1.476908 15 8 0 1.567399 0.178454 -0.757602 16 8 0 2.162866 -1.083452 -0.495213 17 1 0 1.388052 -1.668009 -0.464362 18 8 0 -0.674414 -1.086647 1.094501 19 8 0 -0.338627 -2.047019 0.099625 20 1 0 -1.120926 -2.058769 -0.464038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089822 0.000000 3 H 1.767732 1.090258 0.000000 4 H 1.770604 1.087589 1.766415 0.000000 5 C 2.159143 1.520139 2.163931 2.147157 0.000000 6 H 2.522545 2.159323 3.067702 2.469531 1.091499 7 C 2.731912 2.511396 2.790053 3.455991 1.536424 8 H 2.410624 2.652549 3.032988 3.645230 2.131442 9 C 3.454692 3.104900 2.819439 4.093579 2.538116 10 H 3.705857 3.089295 2.554391 3.925672 2.691409 11 C 4.416839 4.327881 3.960864 5.380043 3.905909 12 H 4.227289 4.345457 3.908745 5.414003 4.274760 13 H 4.862880 4.883316 4.721808 5.942797 4.244912 14 H 5.315184 5.100585 4.578704 6.103178 4.682485 15 O 3.309010 2.348420 2.605835 2.589836 1.419083 16 O 4.396180 3.555644 3.992552 3.654358 2.324338 17 H 4.706686 3.958845 4.321309 4.283675 2.547804 18 O 3.967792 3.793156 4.196614 4.606302 2.501137 19 O 4.933099 4.476412 4.749971 5.158821 3.040116 20 H 5.304015 4.851404 4.926499 5.629519 3.554544 6 7 8 9 10 6 H 0.000000 7 C 2.147641 0.000000 8 H 2.490110 1.097402 0.000000 9 C 3.446367 1.485402 2.127608 0.000000 10 H 3.727992 2.217808 3.001677 1.080722 0.000000 11 C 4.712145 2.581089 2.756675 1.483608 2.234386 12 H 5.083017 3.060433 2.894474 2.139162 2.809376 13 H 4.854138 2.741994 2.770241 2.141797 3.071914 14 H 5.556702 3.470911 3.805602 2.144718 2.480572 15 O 2.041806 2.469196 3.368620 2.931541 2.606047 16 O 2.343775 3.173464 4.093891 3.846716 3.665071 17 H 2.639040 2.894222 3.878128 3.486471 3.442318 18 O 2.610600 1.445795 1.943446 2.425840 3.207185 19 O 3.226484 2.357439 3.207317 2.824502 3.252439 20 H 3.954874 2.612193 3.449510 2.565442 2.981624 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.092511 1.753838 0.000000 14 H 1.089469 1.756627 1.773684 0.000000 15 O 4.410578 4.963659 4.869106 4.921463 0.000000 16 O 5.236015 5.946886 5.469989 5.717026 1.419801 17 H 4.743055 5.569909 4.854421 5.179242 1.878185 18 O 3.129042 3.835245 2.802932 3.923306 3.171197 19 O 3.620859 4.559591 3.398113 4.086819 3.052951 20 H 3.083793 4.122721 2.864716 3.357997 3.509763 16 17 18 19 20 16 O 0.000000 17 H 0.971080 0.000000 18 O 3.252285 2.649868 0.000000 19 O 2.745863 1.855573 1.422970 0.000000 20 H 3.425712 2.539225 1.890354 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 0.712539 2.636031 1.220049 2 6 0 1.144447 2.160355 0.339765 3 1 0 0.645069 2.556779 -0.544616 4 1 0 2.199325 2.419005 0.283349 5 6 0 0.989713 0.650194 0.419099 6 1 0 1.541789 0.254281 1.273403 7 6 0 -0.490071 0.268598 0.577917 8 1 0 -0.874348 0.834312 1.436165 9 6 0 -1.322060 0.538477 -0.622658 10 1 0 -0.828380 0.735887 -1.563545 11 6 0 -2.800812 0.603874 -0.522123 12 1 0 -3.130350 1.602803 -0.206350 13 1 0 -3.184375 -0.096746 0.223258 14 1 0 -3.284485 0.399376 -1.476682 15 8 0 1.577919 0.133597 -0.764513 16 8 0 2.133493 -1.147786 -0.509115 17 1 0 1.340617 -1.707698 -0.480079 18 8 0 -0.700559 -1.069118 1.084407 19 8 0 -0.396507 -2.034703 0.084385 20 1 0 -1.179461 -2.018926 -0.478268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9125949 1.3636185 0.9752292 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 512.0988510053 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 = 512.0868264806 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000289 0.000094 -0.001338 Ang= -0.16 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) = -497.836331283 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000001274 -0.000001678 -0.000001010 2 6 -0.000004489 0.000006376 0.000005030 3 1 0.000000445 -0.000002507 0.000000281 4 1 -0.000001292 -0.000005035 0.000001292 5 6 0.000003642 0.000001236 -0.000012470 6 1 -0.000004323 0.000001222 0.000000921 7 6 -0.000000914 -0.000041913 0.000034886 8 1 -0.000001343 0.000007615 -0.000002334 9 6 -0.000001671 0.000001326 -0.000012173 10 1 0.000001890 0.000003914 0.000002618 11 6 -0.000001940 0.000004803 0.000004213 12 1 0.000002741 -0.000000191 -0.000001343 13 1 0.000001274 0.000001315 -0.000001768 14 1 0.000001822 0.000000851 0.000001354 15 8 -0.000008176 -0.000012881 0.000009138 16 8 0.000017845 -0.000007454 -0.000002619 17 1 -0.000008158 0.000016259 -0.000004633 18 8 -0.000002231 0.000048491 -0.000003068 19 8 0.000003646 -0.000021367 -0.000017959 20 1 -0.000000040 -0.000000381 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048491 RMS 0.000011410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033471 RMS 0.000006795 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 15 16 17 18 DE= -3.39D-07 DEPred=-1.94D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.47D-02 DXMaxT set to 1.96D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00040 0.00199 0.00353 0.00418 0.00661 Eigenvalues --- 0.00830 0.01133 0.01928 0.04210 0.04492 Eigenvalues --- 0.05085 0.05427 0.05584 0.05695 0.06214 Eigenvalues --- 0.07055 0.07180 0.08144 0.08487 0.15850 Eigenvalues --- 0.15914 0.15962 0.16003 0.16022 0.16031 Eigenvalues --- 0.16111 0.16504 0.18287 0.19066 0.20586 Eigenvalues --- 0.21215 0.21497 0.26020 0.27735 0.28496 Eigenvalues --- 0.30036 0.30623 0.33149 0.33285 0.33509 Eigenvalues --- 0.33892 0.34013 0.34183 0.34215 0.34355 Eigenvalues --- 0.34395 0.35163 0.36566 0.37264 0.40312 Eigenvalues --- 0.41905 0.51931 0.53567 0.58437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.16451994D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79677 0.40070 -0.29014 -0.11653 0.20921 Iteration 1 RMS(Cart)= 0.00041562 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00000 0.00000 -0.00001 -0.00001 2.05946 R2 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R3 2.05525 0.00000 0.00000 -0.00001 -0.00001 2.05524 R4 2.87265 0.00000 0.00001 0.00000 0.00001 2.87265 R5 2.06263 0.00000 0.00001 -0.00001 0.00000 2.06263 R6 2.90342 0.00000 0.00003 -0.00002 0.00000 2.90342 R7 2.68168 0.00000 -0.00005 0.00002 -0.00003 2.68165 R8 2.07379 0.00000 -0.00002 0.00002 0.00000 2.07379 R9 2.80700 0.00000 0.00005 0.00000 0.00005 2.80705 R10 2.73216 -0.00003 -0.00007 -0.00007 -0.00014 2.73202 R11 2.04227 0.00000 0.00001 -0.00001 0.00000 2.04227 R12 2.80361 0.00000 -0.00001 0.00000 -0.00001 2.80360 R13 2.07540 0.00000 0.00000 -0.00001 -0.00001 2.07540 R14 2.06455 0.00000 -0.00002 0.00000 -0.00002 2.06453 R15 2.05880 0.00000 0.00002 -0.00001 0.00001 2.05881 R16 2.68303 -0.00001 0.00003 -0.00002 0.00001 2.68305 R17 1.83508 0.00000 0.00001 -0.00002 0.00000 1.83507 R18 2.68902 0.00003 0.00002 0.00005 0.00007 2.68909 R19 1.82223 0.00000 0.00002 -0.00001 0.00000 1.82224 A1 1.89123 0.00000 0.00000 0.00001 0.00001 1.89124 A2 1.89915 0.00000 -0.00002 0.00003 0.00001 1.89916 A3 1.92955 0.00000 0.00001 0.00001 0.00002 1.92958 A4 1.89200 0.00000 -0.00001 0.00001 0.00001 1.89201 A5 1.93578 0.00000 0.00000 -0.00002 -0.00002 1.93576 A6 1.91526 0.00000 0.00001 -0.00004 -0.00003 1.91524 A7 1.92805 0.00000 -0.00001 0.00000 -0.00001 1.92804 A8 1.92855 -0.00001 -0.00005 -0.00001 -0.00006 1.92849 A9 1.85035 0.00000 -0.00003 0.00002 -0.00001 1.85034 A10 1.89247 0.00000 0.00000 -0.00001 -0.00001 1.89246 A11 1.88717 0.00000 0.00003 0.00002 0.00005 1.88721 A12 1.97688 0.00001 0.00006 -0.00002 0.00005 1.97693 A13 1.86509 0.00000 -0.00002 -0.00002 -0.00003 1.86506 A14 1.99412 -0.00001 -0.00005 -0.00002 -0.00007 1.99405 A15 1.98912 0.00001 0.00008 -0.00001 0.00007 1.98919 A16 1.92018 0.00000 -0.00003 -0.00002 -0.00006 1.92012 A17 1.72340 0.00000 0.00005 0.00004 0.00009 1.72348 A18 1.94949 0.00000 -0.00001 0.00003 0.00002 1.94951 A19 2.07259 0.00000 -0.00002 0.00001 -0.00001 2.07258 A20 2.10774 -0.00001 0.00001 -0.00002 -0.00001 2.10774 A21 2.10163 0.00000 -0.00001 0.00001 0.00000 2.10163 A22 1.93762 0.00000 0.00000 -0.00001 -0.00001 1.93761 A23 1.94755 0.00000 0.00000 -0.00001 -0.00001 1.94753 A24 1.95503 0.00000 0.00000 0.00000 0.00000 1.95504 A25 1.85645 0.00000 0.00010 -0.00002 0.00008 1.85653 A26 1.86443 0.00000 -0.00007 0.00003 -0.00004 1.86439 A27 1.89815 0.00000 -0.00001 0.00000 -0.00001 1.89814 A28 1.91846 0.00002 0.00001 0.00003 0.00005 1.91851 A29 1.77854 -0.00003 -0.00011 -0.00004 -0.00015 1.77839 A30 1.92895 0.00001 0.00001 0.00002 0.00003 1.92898 A31 1.79822 0.00000 0.00002 -0.00003 -0.00002 1.79820 D1 -1.10215 0.00000 -0.00004 0.00000 -0.00005 -1.10220 D2 0.99203 0.00000 -0.00009 -0.00003 -0.00011 0.99192 D3 3.14049 0.00000 -0.00006 -0.00004 -0.00009 3.14040 D4 3.08271 0.00000 -0.00005 -0.00001 -0.00007 3.08265 D5 -1.10629 0.00000 -0.00009 -0.00004 -0.00013 -1.10642 D6 1.04217 0.00000 -0.00006 -0.00005 -0.00011 1.04206 D7 0.99276 0.00000 -0.00005 0.00001 -0.00004 0.99271 D8 3.08694 0.00000 -0.00010 -0.00001 -0.00011 3.08683 D9 -1.04778 0.00000 -0.00007 -0.00002 -0.00009 -1.04787 D10 -0.92815 0.00000 -0.00016 0.00005 -0.00011 -0.92826 D11 1.19993 0.00000 -0.00025 0.00000 -0.00025 1.19969 D12 -2.81265 0.00000 -0.00024 0.00002 -0.00022 -2.81287 D13 1.18728 0.00000 -0.00020 0.00003 -0.00017 1.18711 D14 -2.96782 0.00000 -0.00029 -0.00002 -0.00031 -2.96812 D15 -0.69721 0.00000 -0.00028 0.00000 -0.00028 -0.69749 D16 -3.00120 0.00001 -0.00013 0.00004 -0.00009 -3.00129 D17 -0.87311 0.00000 -0.00022 -0.00001 -0.00023 -0.87334 D18 1.39749 0.00000 -0.00021 0.00001 -0.00020 1.39729 D19 2.59527 0.00000 0.00025 -0.00008 0.00017 2.59544 D20 0.52745 0.00000 0.00026 -0.00010 0.00016 0.52761 D21 -1.57027 0.00000 0.00021 -0.00009 0.00012 -1.57015 D22 0.25782 0.00000 0.00020 -0.00013 0.00007 0.25789 D23 -2.83089 0.00001 0.00046 -0.00006 0.00040 -2.83049 D24 2.35540 0.00000 0.00012 -0.00018 -0.00006 2.35534 D25 -0.73330 0.00000 0.00037 -0.00011 0.00026 -0.73304 D26 -2.03222 0.00000 0.00015 -0.00013 0.00002 -2.03220 D27 1.16226 0.00000 0.00041 -0.00006 0.00034 1.16260 D28 -1.27152 0.00000 -0.00003 0.00004 0.00002 -1.27151 D29 3.04072 0.00000 -0.00006 0.00004 -0.00002 3.04071 D30 1.02106 0.00000 -0.00005 0.00004 0.00000 1.02106 D31 1.46773 0.00000 0.00129 -0.00041 0.00088 1.46861 D32 -0.59990 0.00000 0.00117 -0.00037 0.00080 -0.59911 D33 -2.73280 0.00000 0.00119 -0.00037 0.00082 -2.73198 D34 -1.62010 0.00000 0.00155 -0.00034 0.00121 -1.61889 D35 2.59545 0.00000 0.00143 -0.00030 0.00113 2.59658 D36 0.46256 0.00000 0.00145 -0.00030 0.00115 0.46371 D37 1.32512 0.00000 0.00009 0.00003 0.00012 1.32524 D38 -1.37180 0.00000 0.00011 -0.00014 -0.00004 -1.37184 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001858 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.341594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.620172 2.661891 1.213389 2 6 0 1.068294 2.195807 0.336087 3 1 0 0.557887 2.571723 -0.550948 4 1 0 2.114498 2.487573 0.279773 5 6 0 0.961552 0.681898 0.422789 6 1 0 1.524714 0.308006 1.279774 7 6 0 -0.505594 0.254309 0.581710 8 1 0 -0.908751 0.811730 1.436720 9 6 0 -1.344082 0.492020 -0.621171 10 1 0 -0.855603 0.700475 -1.562393 11 6 0 -2.824282 0.511481 -0.522657 12 1 0 -3.185447 1.501377 -0.213104 13 1 0 -3.186585 -0.196560 0.226323 14 1 0 -3.300061 0.286386 -1.476556 15 8 0 1.567532 0.178418 -0.757483 16 8 0 2.163051 -1.083473 -0.495113 17 1 0 1.388190 -1.667980 -0.464492 18 8 0 -0.674306 -1.086908 1.094334 19 8 0 -0.338485 -2.047185 0.099326 20 1 0 -1.120805 -2.058906 -0.464311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089819 0.000000 3 H 1.767737 1.090257 0.000000 4 H 1.770603 1.087585 1.766414 0.000000 5 C 2.159158 1.520142 2.163920 2.147138 0.000000 6 H 2.522574 2.159319 3.067689 2.469486 1.091499 7 C 2.731816 2.511348 2.790038 3.455939 1.536426 8 H 2.410515 2.652503 3.033055 3.645136 2.131419 9 C 3.454308 3.104640 2.819145 4.093374 2.538081 10 H 3.705405 3.088952 2.553927 3.925404 2.691347 11 C 4.416150 4.327418 3.960361 5.379627 3.905823 12 H 4.226631 4.344900 3.907982 5.413403 4.274752 13 H 4.861732 4.882567 4.721081 5.942130 4.244682 14 H 5.314796 5.100401 4.578567 6.103062 4.682444 15 O 3.308998 2.348403 2.605753 2.589840 1.419066 16 O 4.396272 3.555709 3.992509 3.654473 2.324366 17 H 4.706689 3.958802 4.321106 4.283698 2.547786 18 O 3.967788 3.793127 4.196526 4.606284 2.501135 19 O 4.933109 4.476390 4.749806 5.158849 3.040168 20 H 5.303923 4.851327 4.926280 5.629504 3.554598 6 7 8 9 10 6 H 0.000000 7 C 2.147632 0.000000 8 H 2.490004 1.097404 0.000000 9 C 3.446367 1.485427 2.127591 0.000000 10 H 3.727983 2.217825 3.001646 1.080723 0.000000 11 C 4.712104 2.581100 2.756550 1.483602 2.234382 12 H 5.083152 3.060804 2.894974 2.139146 2.808949 13 H 4.853934 2.741769 2.769519 2.141777 3.072076 14 H 5.556642 3.470812 3.805459 2.144719 2.480768 15 O 2.041824 2.469221 3.368619 2.931625 2.606148 16 O 2.343910 3.173464 4.093866 3.846823 3.665219 17 H 2.639247 2.894159 3.878080 3.486468 3.442321 18 O 2.610720 1.445721 1.943455 2.425813 3.207149 19 O 3.226746 2.357435 3.207370 2.824519 3.252439 20 H 3.955107 2.612204 3.449556 2.565479 2.981661 11 12 13 14 15 11 C 0.000000 12 H 1.098252 0.000000 13 H 1.092501 1.753879 0.000000 14 H 1.089475 1.756602 1.773671 0.000000 15 O 4.410681 4.963605 4.869303 4.921604 0.000000 16 O 5.236232 5.947051 5.470437 5.717109 1.419806 17 H 4.743243 5.570115 4.854984 5.179143 1.878082 18 O 3.129201 3.835941 2.803160 3.923008 3.171138 19 O 3.621163 4.560165 3.398913 4.086550 3.052922 20 H 3.084173 4.123284 2.865790 3.357706 3.509804 16 17 18 19 20 16 O 0.000000 17 H 0.971079 0.000000 18 O 3.252222 2.649807 0.000000 19 O 2.745866 1.855558 1.423007 0.000000 20 H 3.425804 2.539268 1.890374 0.964287 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 0.711293 2.636263 1.219856 2 6 0 1.143533 2.160682 0.339688 3 1 0 0.644102 2.556768 -0.544813 4 1 0 2.198302 2.419786 0.283387 5 6 0 0.989487 0.650453 0.419149 6 1 0 1.541674 0.254884 1.273540 7 6 0 -0.490152 0.268285 0.577962 8 1 0 -0.874614 0.833856 1.436223 9 6 0 -1.322213 0.538072 -0.622614 10 1 0 -0.828565 0.735739 -1.563465 11 6 0 -2.800956 0.603433 -0.522009 12 1 0 -3.130540 1.602629 -0.207145 13 1 0 -3.184382 -0.096579 0.223997 14 1 0 -3.284698 0.398054 -1.476351 15 8 0 1.577974 0.134037 -0.764381 16 8 0 2.133953 -1.147174 -0.508972 17 1 0 1.341187 -1.707250 -0.480157 18 8 0 -0.700215 -1.069490 1.084265 19 8 0 -0.395853 -2.034917 0.084134 20 1 0 -1.178829 -2.019340 -0.478498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9125674 1.3636716 0.9752017 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 512.0989911028 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 = 512.0869666524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000010 -0.000145 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836331277 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000627 -0.000001830 0.000000431 2 6 0.000002396 0.000002155 0.000001587 3 1 0.000001018 -0.000000684 0.000001007 4 1 0.000000682 -0.000001296 0.000000880 5 6 -0.000001289 0.000002293 0.000003554 6 1 -0.000000161 -0.000001709 -0.000000817 7 6 -0.000001009 -0.000015525 0.000001650 8 1 -0.000000537 0.000000339 0.000000670 9 6 0.000000217 0.000000930 -0.000002762 10 1 0.000000075 0.000001563 0.000000665 11 6 -0.000001384 0.000000505 -0.000001133 12 1 0.000000560 0.000001501 0.000000464 13 1 0.000000133 0.000001177 -0.000000284 14 1 0.000000854 0.000001697 0.000000011 15 8 0.000001001 -0.000000865 -0.000001814 16 8 -0.000004518 -0.000000519 -0.000000132 17 1 0.000002556 -0.000000177 -0.000000150 18 8 -0.000002134 0.000012892 0.000002511 19 8 -0.000000219 -0.000003912 -0.000007045 20 1 0.000001131 0.000001464 0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015525 RMS 0.000003141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010105 RMS 0.000001568 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 7 6 8 9 10 11 12 13 14 15 16 17 18 19 DE= 6.10D-09 DEPred=-1.34D-08 R=-4.55D-01 Trust test=-4.55D-01 RLast= 2.68D-03 DXMaxT set to 9.81D-02 ITU= -1 0 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00039 0.00199 0.00348 0.00427 0.00655 Eigenvalues --- 0.00834 0.01155 0.01902 0.04161 0.04418 Eigenvalues --- 0.05174 0.05435 0.05582 0.05694 0.06194 Eigenvalues --- 0.07057 0.07184 0.08189 0.08493 0.15815 Eigenvalues --- 0.15941 0.15964 0.15992 0.16026 0.16031 Eigenvalues --- 0.16101 0.16503 0.18566 0.19948 0.20613 Eigenvalues --- 0.21106 0.21585 0.25538 0.26389 0.29279 Eigenvalues --- 0.29790 0.30650 0.33139 0.33291 0.33445 Eigenvalues --- 0.33891 0.33994 0.34128 0.34213 0.34253 Eigenvalues --- 0.34396 0.35042 0.36213 0.37095 0.40110 Eigenvalues --- 0.42423 0.51997 0.54185 0.59229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.23965394D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96350 0.05956 -0.03771 -0.00066 0.01531 Iteration 1 RMS(Cart)= 0.00007583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R2 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R3 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R4 2.87265 0.00000 0.00000 0.00000 0.00001 2.87266 R5 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R6 2.90342 0.00000 0.00000 0.00001 0.00001 2.90343 R7 2.68165 0.00000 -0.00001 0.00001 0.00000 2.68164 R8 2.07379 0.00000 0.00000 0.00000 0.00000 2.07380 R9 2.80705 0.00000 0.00001 0.00000 0.00001 2.80706 R10 2.73202 -0.00001 -0.00002 -0.00002 -0.00005 2.73197 R11 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R12 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R13 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 R14 2.06453 0.00000 -0.00001 0.00000 0.00000 2.06452 R15 2.05881 0.00000 0.00001 0.00000 0.00000 2.05881 R16 2.68305 0.00000 0.00001 -0.00001 0.00000 2.68305 R17 1.83507 0.00000 0.00000 0.00000 0.00000 1.83507 R18 2.68909 0.00001 0.00001 0.00002 0.00002 2.68911 R19 1.82224 0.00000 0.00000 0.00000 0.00000 1.82224 A1 1.89124 0.00000 0.00000 0.00000 0.00000 1.89125 A2 1.89916 0.00000 0.00000 0.00001 0.00001 1.89917 A3 1.92958 0.00000 0.00000 0.00000 0.00000 1.92957 A4 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A5 1.93576 0.00000 0.00000 -0.00001 0.00000 1.93575 A6 1.91524 0.00000 0.00000 0.00000 0.00000 1.91523 A7 1.92804 0.00000 -0.00001 0.00000 0.00000 1.92804 A8 1.92849 0.00000 0.00000 0.00002 0.00002 1.92850 A9 1.85034 0.00000 0.00000 0.00000 0.00000 1.85034 A10 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A11 1.88721 0.00000 0.00001 -0.00001 -0.00001 1.88721 A12 1.97693 0.00000 0.00001 -0.00001 0.00000 1.97693 A13 1.86506 0.00000 -0.00001 0.00000 -0.00001 1.86505 A14 1.99405 0.00000 0.00000 0.00000 -0.00001 1.99404 A15 1.98919 0.00000 0.00001 0.00000 0.00002 1.98921 A16 1.92012 0.00000 0.00000 -0.00001 -0.00001 1.92011 A17 1.72348 0.00000 0.00001 -0.00001 0.00000 1.72349 A18 1.94951 0.00000 0.00000 0.00001 0.00001 1.94952 A19 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 A20 2.10774 0.00000 0.00000 -0.00001 0.00000 2.10773 A21 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10163 A22 1.93761 0.00000 0.00000 0.00000 0.00000 1.93760 A23 1.94753 0.00000 0.00000 0.00000 0.00000 1.94753 A24 1.95504 0.00000 0.00000 0.00000 0.00000 1.95503 A25 1.85653 0.00000 0.00002 -0.00001 0.00001 1.85654 A26 1.86439 0.00000 -0.00002 0.00001 -0.00001 1.86438 A27 1.89814 0.00000 0.00000 0.00001 0.00000 1.89814 A28 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A29 1.77839 0.00000 0.00001 0.00000 0.00001 1.77840 A30 1.92898 0.00000 -0.00001 -0.00001 -0.00001 1.92896 A31 1.79820 0.00000 -0.00001 0.00000 -0.00001 1.79819 D1 -1.10220 0.00000 -0.00002 0.00000 -0.00002 -1.10222 D2 0.99192 0.00000 -0.00002 0.00001 -0.00001 0.99191 D3 3.14040 0.00000 -0.00002 0.00001 -0.00001 3.14039 D4 3.08265 0.00000 -0.00002 0.00000 -0.00002 3.08262 D5 -1.10642 0.00000 -0.00003 0.00001 -0.00001 -1.10643 D6 1.04206 0.00000 -0.00002 0.00001 -0.00001 1.04205 D7 0.99271 0.00000 -0.00002 0.00000 -0.00002 0.99270 D8 3.08683 0.00000 -0.00003 0.00002 -0.00001 3.08682 D9 -1.04787 0.00000 -0.00002 0.00001 -0.00001 -1.04788 D10 -0.92826 0.00000 0.00002 0.00001 0.00003 -0.92823 D11 1.19969 0.00000 0.00001 -0.00001 0.00000 1.19969 D12 -2.81287 0.00000 0.00001 0.00001 0.00003 -2.81284 D13 1.18711 0.00000 0.00001 0.00002 0.00004 1.18715 D14 -2.96812 0.00000 0.00000 0.00001 0.00001 -2.96811 D15 -0.69749 0.00000 0.00000 0.00003 0.00003 -0.69746 D16 -3.00129 0.00000 0.00002 0.00000 0.00003 -3.00126 D17 -0.87334 0.00000 0.00001 -0.00001 0.00000 -0.87334 D18 1.39729 0.00000 0.00002 0.00001 0.00002 1.39731 D19 2.59544 0.00000 0.00002 -0.00006 -0.00004 2.59540 D20 0.52761 0.00000 0.00002 -0.00006 -0.00003 0.52758 D21 -1.57015 0.00000 0.00002 -0.00004 -0.00002 -1.57018 D22 0.25789 0.00000 -0.00008 -0.00003 -0.00012 0.25777 D23 -2.83049 0.00000 -0.00002 0.00001 -0.00001 -2.83050 D24 2.35534 0.00000 -0.00010 -0.00004 -0.00014 2.35520 D25 -0.73304 0.00000 -0.00004 0.00000 -0.00003 -0.73307 D26 -2.03220 0.00000 -0.00010 -0.00005 -0.00014 -2.03234 D27 1.16260 0.00000 -0.00003 0.00000 -0.00003 1.16257 D28 -1.27151 0.00000 0.00000 0.00003 0.00003 -1.27148 D29 3.04071 0.00000 0.00000 0.00003 0.00003 3.04074 D30 1.02106 0.00000 0.00001 0.00004 0.00004 1.02110 D31 1.46861 0.00000 0.00032 -0.00012 0.00020 1.46881 D32 -0.59911 0.00000 0.00030 -0.00011 0.00019 -0.59892 D33 -2.73198 0.00000 0.00030 -0.00011 0.00019 -2.73179 D34 -1.61889 0.00000 0.00038 -0.00007 0.00031 -1.61857 D35 2.59658 0.00000 0.00036 -0.00006 0.00030 2.59688 D36 0.46371 0.00000 0.00036 -0.00006 0.00030 0.46401 D37 1.32524 0.00000 -0.00004 0.00000 -0.00004 1.32520 D38 -1.37184 0.00000 0.00008 0.00005 0.00013 -1.37171 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-7.626457D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5364 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4191 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4854 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4457 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4198 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9711 -DE/DX = 0.0 ! ! R18 R(18,19) 1.423 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9643 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3601 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8139 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5565 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.404 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9107 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7349 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4687 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.4941 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.0168 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4299 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.1294 -DE/DX = 0.0 ! ! A12 A(7,5,15) 113.2698 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8601 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.2504 -DE/DX = 0.0 ! ! A15 A(5,7,18) 113.9723 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.0148 -DE/DX = 0.0 ! ! A17 A(8,7,18) 98.7484 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.6985 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.75 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.7644 -DE/DX = 0.0 ! ! A21 A(10,9,11) 120.4148 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0167 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5854 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.0153 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3712 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.8218 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7553 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9225 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.8945 -DE/DX = 0.0 ! ! A30 A(7,18,19) 110.5223 -DE/DX = 0.0 ! ! A31 A(18,19,20) 103.0293 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.1515 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.8329 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 179.9316 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.6226 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.393 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 59.7057 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.8782 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.8626 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -60.0387 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -53.1855 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 68.737 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -161.1656 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 68.0167 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -170.0609 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -39.9635 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -171.9612 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -50.0387 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 80.0587 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 148.7076 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 30.2301 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -89.9632 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 14.776 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -162.1752 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 134.9511 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -42.0001 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -116.4365 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 66.6123 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -72.8521 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 174.2197 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 58.5022 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 84.1451 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -34.3264 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -156.5308 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -92.7554 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 148.7732 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 26.5687 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 75.9306 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -78.6005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.620172 2.661891 1.213389 2 6 0 1.068294 2.195807 0.336087 3 1 0 0.557887 2.571723 -0.550948 4 1 0 2.114498 2.487573 0.279773 5 6 0 0.961552 0.681898 0.422789 6 1 0 1.524714 0.308006 1.279774 7 6 0 -0.505594 0.254309 0.581710 8 1 0 -0.908751 0.811730 1.436720 9 6 0 -1.344082 0.492020 -0.621171 10 1 0 -0.855603 0.700475 -1.562393 11 6 0 -2.824282 0.511481 -0.522657 12 1 0 -3.185447 1.501377 -0.213104 13 1 0 -3.186585 -0.196560 0.226323 14 1 0 -3.300061 0.286386 -1.476556 15 8 0 1.567532 0.178418 -0.757483 16 8 0 2.163051 -1.083473 -0.495113 17 1 0 1.388190 -1.667980 -0.464492 18 8 0 -0.674306 -1.086908 1.094334 19 8 0 -0.338485 -2.047185 0.099326 20 1 0 -1.120805 -2.058906 -0.464311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089819 0.000000 3 H 1.767737 1.090257 0.000000 4 H 1.770603 1.087585 1.766414 0.000000 5 C 2.159158 1.520142 2.163920 2.147138 0.000000 6 H 2.522574 2.159319 3.067689 2.469486 1.091499 7 C 2.731816 2.511348 2.790038 3.455939 1.536426 8 H 2.410515 2.652503 3.033055 3.645136 2.131419 9 C 3.454308 3.104640 2.819145 4.093374 2.538081 10 H 3.705405 3.088952 2.553927 3.925404 2.691347 11 C 4.416150 4.327418 3.960361 5.379627 3.905823 12 H 4.226631 4.344900 3.907982 5.413403 4.274752 13 H 4.861732 4.882567 4.721081 5.942130 4.244682 14 H 5.314796 5.100401 4.578567 6.103062 4.682444 15 O 3.308998 2.348403 2.605753 2.589840 1.419066 16 O 4.396272 3.555709 3.992509 3.654473 2.324366 17 H 4.706689 3.958802 4.321106 4.283698 2.547786 18 O 3.967788 3.793127 4.196526 4.606284 2.501135 19 O 4.933109 4.476390 4.749806 5.158849 3.040168 20 H 5.303923 4.851327 4.926280 5.629504 3.554598 6 7 8 9 10 6 H 0.000000 7 C 2.147632 0.000000 8 H 2.490004 1.097404 0.000000 9 C 3.446367 1.485427 2.127591 0.000000 10 H 3.727983 2.217825 3.001646 1.080723 0.000000 11 C 4.712104 2.581100 2.756550 1.483602 2.234382 12 H 5.083152 3.060804 2.894974 2.139146 2.808949 13 H 4.853934 2.741769 2.769519 2.141777 3.072076 14 H 5.556642 3.470812 3.805459 2.144719 2.480768 15 O 2.041824 2.469221 3.368619 2.931625 2.606148 16 O 2.343910 3.173464 4.093866 3.846823 3.665219 17 H 2.639247 2.894159 3.878080 3.486468 3.442321 18 O 2.610720 1.445721 1.943455 2.425813 3.207149 19 O 3.226746 2.357435 3.207370 2.824519 3.252439 20 H 3.955107 2.612204 3.449556 2.565479 2.981661 11 12 13 14 15 11 C 0.000000 12 H 1.098252 0.000000 13 H 1.092501 1.753879 0.000000 14 H 1.089475 1.756602 1.773671 0.000000 15 O 4.410681 4.963605 4.869303 4.921604 0.000000 16 O 5.236232 5.947051 5.470437 5.717109 1.419806 17 H 4.743243 5.570115 4.854984 5.179143 1.878082 18 O 3.129201 3.835941 2.803160 3.923008 3.171138 19 O 3.621163 4.560165 3.398913 4.086550 3.052922 20 H 3.084173 4.123284 2.865790 3.357706 3.509804 16 17 18 19 20 16 O 0.000000 17 H 0.971079 0.000000 18 O 3.252222 2.649807 0.000000 19 O 2.745866 1.855558 1.423007 0.000000 20 H 3.425804 2.539268 1.890374 0.964287 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 0.711293 2.636263 1.219856 2 6 0 1.143533 2.160682 0.339688 3 1 0 0.644102 2.556768 -0.544813 4 1 0 2.198302 2.419786 0.283387 5 6 0 0.989487 0.650453 0.419149 6 1 0 1.541674 0.254884 1.273540 7 6 0 -0.490152 0.268285 0.577962 8 1 0 -0.874614 0.833856 1.436223 9 6 0 -1.322213 0.538072 -0.622614 10 1 0 -0.828565 0.735739 -1.563465 11 6 0 -2.800956 0.603433 -0.522009 12 1 0 -3.130540 1.602629 -0.207145 13 1 0 -3.184382 -0.096579 0.223997 14 1 0 -3.284698 0.398054 -1.476351 15 8 0 1.577974 0.134037 -0.764381 16 8 0 2.133953 -1.147174 -0.508972 17 1 0 1.341187 -1.707250 -0.480157 18 8 0 -0.700215 -1.069490 1.084265 19 8 0 -0.395853 -2.034917 0.084134 20 1 0 -1.178829 -2.019340 -0.478498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9125674 1.3636716 0.9752017 ********************************************************************** 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 -- -19.33085 -19.32926 -19.30413 -19.28828 -10.35651 Alpha occ. eigenvalues -- -10.34595 -10.31512 -10.29830 -10.28675 -1.25474 Alpha occ. eigenvalues -- -1.22377 -1.03953 -1.00282 -0.90536 -0.85921 Alpha occ. eigenvalues -- -0.79553 -0.72489 -0.69599 -0.63075 -0.62575 Alpha occ. eigenvalues -- -0.59206 -0.58073 -0.57362 -0.53493 -0.52481 Alpha occ. eigenvalues -- -0.51556 -0.49820 -0.49399 -0.48004 -0.46765 Alpha occ. eigenvalues -- -0.45794 -0.43601 -0.40924 -0.38687 -0.36819 Alpha occ. eigenvalues -- -0.34714 -0.30276 Alpha virt. eigenvalues -- 0.02379 0.03211 0.03841 0.03943 0.05212 Alpha virt. eigenvalues -- 0.05299 0.05621 0.05769 0.06967 0.07736 Alpha virt. eigenvalues -- 0.07853 0.08948 0.10167 0.10711 0.10900 Alpha virt. eigenvalues -- 0.11133 0.11529 0.11939 0.12164 0.12821 Alpha virt. eigenvalues -- 0.13117 0.13893 0.14213 0.14611 0.14978 Alpha virt. eigenvalues -- 0.15604 0.15722 0.16118 0.16706 0.17316 Alpha virt. eigenvalues -- 0.17650 0.18927 0.19268 0.20190 0.20645 Alpha virt. eigenvalues -- 0.21060 0.21584 0.21998 0.22231 0.22963 Alpha virt. eigenvalues -- 0.23279 0.24067 0.24702 0.25106 0.25849 Alpha virt. eigenvalues -- 0.26071 0.26243 0.27047 0.27615 0.27861 Alpha virt. eigenvalues -- 0.28305 0.29109 0.29973 0.30212 0.30625 Alpha virt. eigenvalues -- 0.31050 0.31452 0.31942 0.32333 0.32838 Alpha virt. eigenvalues -- 0.33038 0.33494 0.34409 0.34642 0.35423 Alpha virt. eigenvalues -- 0.35913 0.36651 0.37208 0.37821 0.37981 Alpha virt. eigenvalues -- 0.38307 0.38514 0.39288 0.39540 0.40466 Alpha virt. eigenvalues -- 0.40586 0.40917 0.41568 0.42098 0.42733 Alpha virt. eigenvalues -- 0.43105 0.43133 0.43732 0.44025 0.44640 Alpha virt. eigenvalues -- 0.45469 0.45695 0.46229 0.46586 0.46972 Alpha virt. eigenvalues -- 0.47565 0.48004 0.48772 0.49333 0.49757 Alpha virt. eigenvalues -- 0.50586 0.50923 0.51140 0.51323 0.51714 Alpha virt. eigenvalues -- 0.53152 0.53693 0.54256 0.54880 0.55167 Alpha virt. eigenvalues -- 0.56180 0.56562 0.56697 0.57172 0.57695 Alpha virt. eigenvalues -- 0.57926 0.58508 0.59639 0.59915 0.60423 Alpha virt. eigenvalues -- 0.61093 0.62537 0.63249 0.63836 0.64266 Alpha virt. eigenvalues -- 0.64656 0.66156 0.67100 0.67265 0.67848 Alpha virt. eigenvalues -- 0.69684 0.70041 0.71535 0.73073 0.73590 Alpha virt. eigenvalues -- 0.74236 0.74266 0.74577 0.75399 0.76705 Alpha virt. eigenvalues -- 0.77352 0.78339 0.78570 0.78905 0.79241 Alpha virt. eigenvalues -- 0.80259 0.80710 0.81483 0.81878 0.82448 Alpha virt. eigenvalues -- 0.83389 0.84629 0.84763 0.85269 0.85900 Alpha virt. eigenvalues -- 0.86879 0.87215 0.88218 0.89206 0.89594 Alpha virt. eigenvalues -- 0.89750 0.90480 0.91338 0.91714 0.92026 Alpha virt. eigenvalues -- 0.92477 0.93526 0.93607 0.94817 0.95589 Alpha virt. eigenvalues -- 0.95781 0.96828 0.97139 0.97524 0.98835 Alpha virt. eigenvalues -- 0.99356 1.00158 1.01091 1.02035 1.02395 Alpha virt. eigenvalues -- 1.03205 1.03913 1.04850 1.05126 1.05797 Alpha virt. eigenvalues -- 1.06099 1.06460 1.07190 1.08185 1.08362 Alpha virt. eigenvalues -- 1.09449 1.09552 1.10091 1.10704 1.11456 Alpha virt. eigenvalues -- 1.11580 1.12240 1.13089 1.13885 1.14560 Alpha virt. eigenvalues -- 1.15849 1.16704 1.17023 1.17311 1.18492 Alpha virt. eigenvalues -- 1.18710 1.19438 1.20509 1.21338 1.21849 Alpha virt. eigenvalues -- 1.22381 1.23383 1.23541 1.24421 1.25066 Alpha virt. eigenvalues -- 1.26282 1.26510 1.27228 1.28734 1.29196 Alpha virt. eigenvalues -- 1.29939 1.30975 1.32327 1.33716 1.33894 Alpha virt. eigenvalues -- 1.34741 1.35401 1.35954 1.37191 1.38242 Alpha virt. eigenvalues -- 1.38612 1.38939 1.39435 1.39932 1.41227 Alpha virt. eigenvalues -- 1.42174 1.43100 1.43801 1.44410 1.45518 Alpha virt. eigenvalues -- 1.46528 1.47540 1.48048 1.48874 1.49067 Alpha virt. eigenvalues -- 1.49551 1.50611 1.50903 1.52015 1.53270 Alpha virt. eigenvalues -- 1.53787 1.54877 1.55053 1.55892 1.56763 Alpha virt. eigenvalues -- 1.56995 1.57535 1.58501 1.59139 1.59870 Alpha virt. eigenvalues -- 1.60884 1.61518 1.61597 1.63149 1.63853 Alpha virt. eigenvalues -- 1.64831 1.65881 1.66060 1.66746 1.67421 Alpha virt. eigenvalues -- 1.68228 1.69111 1.70102 1.71308 1.72230 Alpha virt. eigenvalues -- 1.72826 1.73792 1.74789 1.75990 1.76597 Alpha virt. eigenvalues -- 1.77035 1.78287 1.78949 1.79662 1.80645 Alpha virt. eigenvalues -- 1.81230 1.82659 1.83000 1.84330 1.85127 Alpha virt. eigenvalues -- 1.85742 1.86254 1.87092 1.87899 1.88666 Alpha virt. eigenvalues -- 1.89491 1.90179 1.91231 1.92383 1.94159 Alpha virt. eigenvalues -- 1.94644 1.96223 1.97962 1.98159 2.00248 Alpha virt. eigenvalues -- 2.01327 2.02006 2.03132 2.03914 2.04832 Alpha virt. eigenvalues -- 2.06353 2.07658 2.08177 2.09803 2.10266 Alpha virt. eigenvalues -- 2.11363 2.12152 2.12512 2.13755 2.14406 Alpha virt. eigenvalues -- 2.16203 2.17398 2.18654 2.19841 2.21320 Alpha virt. eigenvalues -- 2.21747 2.22968 2.24078 2.24827 2.25618 Alpha virt. eigenvalues -- 2.26839 2.27691 2.28910 2.29685 2.31567 Alpha virt. eigenvalues -- 2.33251 2.33934 2.35164 2.36464 2.37323 Alpha virt. eigenvalues -- 2.38055 2.40470 2.41934 2.42210 2.45977 Alpha virt. eigenvalues -- 2.46167 2.49697 2.51051 2.52434 2.53795 Alpha virt. eigenvalues -- 2.55372 2.56268 2.57346 2.58733 2.60701 Alpha virt. eigenvalues -- 2.61503 2.63911 2.65425 2.66749 2.69959 Alpha virt. eigenvalues -- 2.70567 2.72328 2.72814 2.74419 2.75162 Alpha virt. eigenvalues -- 2.76147 2.80316 2.81152 2.84528 2.85645 Alpha virt. eigenvalues -- 2.88483 2.88779 2.91541 2.91743 2.93418 Alpha virt. eigenvalues -- 2.95770 2.97429 2.99867 3.00256 3.02214 Alpha virt. eigenvalues -- 3.03444 3.04951 3.07289 3.08532 3.11464 Alpha virt. eigenvalues -- 3.12617 3.14035 3.15696 3.19421 3.19809 Alpha virt. eigenvalues -- 3.21306 3.22112 3.23885 3.25332 3.25580 Alpha virt. eigenvalues -- 3.27452 3.28923 3.30461 3.32214 3.32867 Alpha virt. eigenvalues -- 3.34573 3.35706 3.37029 3.38419 3.39699 Alpha virt. eigenvalues -- 3.41686 3.43785 3.45057 3.46460 3.46778 Alpha virt. eigenvalues -- 3.48709 3.48910 3.49519 3.51467 3.53797 Alpha virt. eigenvalues -- 3.54115 3.55409 3.56544 3.58725 3.60079 Alpha virt. eigenvalues -- 3.60794 3.61881 3.62776 3.65354 3.66470 Alpha virt. eigenvalues -- 3.67688 3.68663 3.69009 3.72117 3.72621 Alpha virt. eigenvalues -- 3.73927 3.74117 3.76244 3.78513 3.79613 Alpha virt. eigenvalues -- 3.80397 3.82120 3.82326 3.84234 3.85525 Alpha virt. eigenvalues -- 3.87751 3.88607 3.89939 3.91694 3.92033 Alpha virt. eigenvalues -- 3.94447 3.95808 3.97255 3.98360 3.99143 Alpha virt. eigenvalues -- 4.00888 4.02041 4.02536 4.03953 4.06501 Alpha virt. eigenvalues -- 4.07505 4.08082 4.09183 4.10335 4.12146 Alpha virt. eigenvalues -- 4.14030 4.14590 4.16519 4.17871 4.18647 Alpha virt. eigenvalues -- 4.19026 4.21428 4.22528 4.23260 4.24332 Alpha virt. eigenvalues -- 4.27388 4.28303 4.28802 4.30545 4.31334 Alpha virt. eigenvalues -- 4.33855 4.36592 4.37370 4.38862 4.40094 Alpha virt. eigenvalues -- 4.42251 4.43017 4.44302 4.45342 4.46500 Alpha virt. eigenvalues -- 4.47144 4.48693 4.51475 4.52176 4.53212 Alpha virt. eigenvalues -- 4.54316 4.55480 4.57806 4.59018 4.60477 Alpha virt. eigenvalues -- 4.62203 4.63168 4.64908 4.65847 4.67347 Alpha virt. eigenvalues -- 4.68890 4.72100 4.73875 4.75725 4.77416 Alpha virt. eigenvalues -- 4.79912 4.80045 4.83192 4.84514 4.86765 Alpha virt. eigenvalues -- 4.87924 4.89255 4.91599 4.92090 4.94586 Alpha virt. eigenvalues -- 4.95343 4.96615 4.98023 4.99587 5.01756 Alpha virt. eigenvalues -- 5.02686 5.04328 5.06302 5.06924 5.07620 Alpha virt. eigenvalues -- 5.09949 5.11523 5.12567 5.13669 5.14804 Alpha virt. eigenvalues -- 5.17241 5.19276 5.20046 5.22266 5.23845 Alpha virt. eigenvalues -- 5.25124 5.25894 5.28595 5.30793 5.31151 Alpha virt. eigenvalues -- 5.34587 5.34980 5.35745 5.38851 5.40665 Alpha virt. eigenvalues -- 5.43591 5.45007 5.48242 5.53248 5.53822 Alpha virt. eigenvalues -- 5.55223 5.60849 5.61596 5.66484 5.66991 Alpha virt. eigenvalues -- 5.70871 5.76874 5.79549 5.83204 5.85507 Alpha virt. eigenvalues -- 5.90207 5.91485 5.93017 5.95459 5.97449 Alpha virt. eigenvalues -- 6.00590 6.03272 6.04516 6.05749 6.15201 Alpha virt. eigenvalues -- 6.16916 6.30322 6.32102 6.37350 6.39649 Alpha virt. eigenvalues -- 6.41227 6.42406 6.44694 6.47682 6.47858 Alpha virt. eigenvalues -- 6.52396 6.53548 6.55346 6.57538 6.61514 Alpha virt. eigenvalues -- 6.64596 6.68124 6.68676 6.71599 6.75021 Alpha virt. eigenvalues -- 6.75402 6.77812 6.83421 6.85506 6.91424 Alpha virt. eigenvalues -- 6.93984 6.95062 6.96046 6.98448 6.99716 Alpha virt. eigenvalues -- 7.01504 7.02945 7.04672 7.06150 7.08505 Alpha virt. eigenvalues -- 7.10402 7.13220 7.15750 7.19599 7.24574 Alpha virt. eigenvalues -- 7.29204 7.33235 7.36481 7.42091 7.45067 Alpha virt. eigenvalues -- 7.48807 7.67939 7.72594 7.74580 7.78845 Alpha virt. eigenvalues -- 7.83993 7.87011 8.23158 8.28041 8.38977 Alpha virt. eigenvalues -- 8.44293 15.16330 15.55933 15.64418 15.94270 Alpha virt. eigenvalues -- 16.64252 17.16005 17.75358 18.39931 19.38935 Beta occ. eigenvalues -- -19.33069 -19.32780 -19.30410 -19.28829 -10.35732 Beta occ. eigenvalues -- -10.34593 -10.30423 -10.29896 -10.28666 -1.25265 Beta occ. eigenvalues -- -1.22364 -1.03701 -1.00233 -0.88877 -0.85541 Beta occ. eigenvalues -- -0.79266 -0.71674 -0.68578 -0.62824 -0.62116 Beta occ. eigenvalues -- -0.58753 -0.57376 -0.57093 -0.53390 -0.52048 Beta occ. eigenvalues -- -0.50419 -0.49578 -0.48916 -0.47880 -0.46645 Beta occ. eigenvalues -- -0.45367 -0.43462 -0.40486 -0.38596 -0.36745 Beta occ. eigenvalues -- -0.34650 Beta virt. eigenvalues -- -0.01235 0.02618 0.03389 0.04039 0.04144 Beta virt. eigenvalues -- 0.05333 0.05464 0.05795 0.05937 0.07096 Beta virt. eigenvalues -- 0.07846 0.08014 0.09105 0.10254 0.10824 Beta virt. eigenvalues -- 0.11118 0.11336 0.11645 0.12112 0.12467 Beta virt. eigenvalues -- 0.12886 0.13254 0.13977 0.14297 0.14718 Beta virt. eigenvalues -- 0.15100 0.15771 0.15896 0.16244 0.16887 Beta virt. eigenvalues -- 0.17475 0.17848 0.19088 0.19340 0.20289 Beta virt. eigenvalues -- 0.20758 0.21153 0.21867 0.22166 0.22651 Beta virt. eigenvalues -- 0.23054 0.23370 0.24413 0.24903 0.25201 Beta virt. eigenvalues -- 0.25932 0.26177 0.26498 0.27306 0.27807 Beta virt. eigenvalues -- 0.28009 0.28446 0.29267 0.30064 0.30466 Beta virt. eigenvalues -- 0.30793 0.31207 0.31617 0.32173 0.32500 Beta virt. eigenvalues -- 0.32896 0.33092 0.33603 0.34598 0.34785 Beta virt. eigenvalues -- 0.35651 0.36225 0.36882 0.37310 0.37990 Beta virt. eigenvalues -- 0.38116 0.38430 0.38583 0.39437 0.39886 Beta virt. eigenvalues -- 0.40693 0.40784 0.41056 0.41794 0.42242 Beta virt. eigenvalues -- 0.42804 0.43174 0.43235 0.43812 0.44163 Beta virt. eigenvalues -- 0.44852 0.45538 0.45970 0.46443 0.46699 Beta virt. eigenvalues -- 0.47081 0.47591 0.48068 0.48826 0.49408 Beta virt. eigenvalues -- 0.49844 0.50737 0.51000 0.51220 0.51552 Beta virt. eigenvalues -- 0.51834 0.53222 0.53757 0.54305 0.54957 Beta virt. eigenvalues -- 0.55354 0.56305 0.56620 0.56801 0.57201 Beta virt. eigenvalues -- 0.57917 0.58043 0.58771 0.59757 0.60067 Beta virt. eigenvalues -- 0.60494 0.61165 0.62616 0.63256 0.63857 Beta virt. eigenvalues -- 0.64472 0.64737 0.66267 0.67309 0.67439 Beta virt. eigenvalues -- 0.67909 0.69735 0.70177 0.71588 0.73105 Beta virt. eigenvalues -- 0.73711 0.74281 0.74344 0.74675 0.75492 Beta virt. eigenvalues -- 0.76898 0.77433 0.78438 0.78588 0.78904 Beta virt. eigenvalues -- 0.79207 0.80339 0.80718 0.81513 0.81967 Beta virt. eigenvalues -- 0.82492 0.83425 0.84622 0.84976 0.85307 Beta virt. eigenvalues -- 0.85985 0.86942 0.87285 0.88256 0.89244 Beta virt. eigenvalues -- 0.89655 0.89802 0.90554 0.91436 0.91835 Beta virt. eigenvalues -- 0.92167 0.92554 0.93564 0.93673 0.94952 Beta virt. eigenvalues -- 0.95749 0.95944 0.96877 0.97255 0.97584 Beta virt. eigenvalues -- 0.98898 0.99685 1.00249 1.01077 1.02027 Beta virt. eigenvalues -- 1.02433 1.03210 1.03951 1.04899 1.05175 Beta virt. eigenvalues -- 1.05767 1.06181 1.06515 1.07243 1.08177 Beta virt. eigenvalues -- 1.08437 1.09551 1.09640 1.10208 1.10747 Beta virt. eigenvalues -- 1.11501 1.11660 1.12226 1.13123 1.13987 Beta virt. eigenvalues -- 1.14683 1.15877 1.16719 1.17210 1.17512 Beta virt. eigenvalues -- 1.18473 1.18658 1.19474 1.20522 1.21401 Beta virt. eigenvalues -- 1.21913 1.22384 1.23390 1.23531 1.24468 Beta virt. eigenvalues -- 1.25151 1.26273 1.26501 1.27259 1.28828 Beta virt. eigenvalues -- 1.29327 1.30225 1.30951 1.32386 1.33748 Beta virt. eigenvalues -- 1.33926 1.34767 1.35383 1.36032 1.37208 Beta virt. eigenvalues -- 1.38290 1.38800 1.38996 1.39561 1.39957 Beta virt. eigenvalues -- 1.41275 1.42293 1.43083 1.43957 1.44578 Beta virt. eigenvalues -- 1.45693 1.46549 1.47618 1.48109 1.49060 Beta virt. eigenvalues -- 1.49296 1.49694 1.50687 1.51011 1.52152 Beta virt. eigenvalues -- 1.53360 1.53908 1.55003 1.55106 1.56037 Beta virt. eigenvalues -- 1.56831 1.57089 1.57636 1.58624 1.59321 Beta virt. eigenvalues -- 1.59993 1.60979 1.61664 1.61834 1.63218 Beta virt. eigenvalues -- 1.64023 1.64947 1.66033 1.66373 1.66810 Beta virt. eigenvalues -- 1.67607 1.68284 1.69317 1.70265 1.71485 Beta virt. eigenvalues -- 1.72281 1.72945 1.73901 1.75019 1.76074 Beta virt. eigenvalues -- 1.76790 1.77207 1.78361 1.79101 1.80047 Beta virt. eigenvalues -- 1.80812 1.81509 1.82808 1.83101 1.84430 Beta virt. eigenvalues -- 1.85166 1.85749 1.86331 1.87182 1.87969 Beta virt. eigenvalues -- 1.88874 1.89693 1.90347 1.91630 1.92604 Beta virt. eigenvalues -- 1.94244 1.94807 1.96506 1.98082 1.98220 Beta virt. eigenvalues -- 2.00489 2.01582 2.02192 2.03256 2.04007 Beta virt. eigenvalues -- 2.05120 2.06454 2.07775 2.08478 2.10035 Beta virt. eigenvalues -- 2.10414 2.11381 2.12286 2.12766 2.13889 Beta virt. eigenvalues -- 2.14487 2.16340 2.17578 2.18785 2.19962 Beta virt. eigenvalues -- 2.21652 2.22113 2.23138 2.24161 2.24941 Beta virt. eigenvalues -- 2.25686 2.26990 2.27753 2.29287 2.29787 Beta virt. eigenvalues -- 2.31654 2.33381 2.34102 2.35362 2.36544 Beta virt. eigenvalues -- 2.37579 2.38394 2.40761 2.42160 2.42381 Beta virt. eigenvalues -- 2.46130 2.46390 2.49742 2.51252 2.52571 Beta virt. eigenvalues -- 2.53913 2.55416 2.56492 2.57446 2.58952 Beta virt. eigenvalues -- 2.60731 2.61663 2.64074 2.65466 2.66879 Beta virt. eigenvalues -- 2.70059 2.70756 2.72459 2.73019 2.74720 Beta virt. eigenvalues -- 2.75338 2.76346 2.80438 2.81233 2.84689 Beta virt. eigenvalues -- 2.85832 2.88576 2.88988 2.91665 2.92149 Beta virt. eigenvalues -- 2.93581 2.95964 2.97794 3.00152 3.00573 Beta virt. eigenvalues -- 3.02516 3.03790 3.05028 3.07420 3.08938 Beta virt. eigenvalues -- 3.11637 3.12904 3.14185 3.16315 3.19477 Beta virt. eigenvalues -- 3.20352 3.21895 3.22882 3.24388 3.25569 Beta virt. eigenvalues -- 3.25829 3.27669 3.29538 3.30993 3.32726 Beta virt. eigenvalues -- 3.32975 3.34972 3.36216 3.37542 3.39027 Beta virt. eigenvalues -- 3.40114 3.42519 3.44355 3.45428 3.46675 Beta virt. eigenvalues -- 3.47130 3.48936 3.49495 3.50140 3.51779 Beta virt. eigenvalues -- 3.54004 3.54611 3.55962 3.56991 3.59463 Beta virt. eigenvalues -- 3.61089 3.61312 3.62774 3.63188 3.65728 Beta virt. eigenvalues -- 3.66798 3.68396 3.69137 3.69529 3.72368 Beta virt. eigenvalues -- 3.73140 3.74484 3.74630 3.76479 3.78943 Beta virt. eigenvalues -- 3.80469 3.80775 3.82462 3.83029 3.84844 Beta virt. eigenvalues -- 3.86097 3.88265 3.89376 3.90140 3.92054 Beta virt. eigenvalues -- 3.92385 3.94706 3.96378 3.97807 3.98713 Beta virt. eigenvalues -- 3.99621 4.01163 4.02745 4.02893 4.04077 Beta virt. eigenvalues -- 4.06669 4.07913 4.08337 4.09324 4.10687 Beta virt. eigenvalues -- 4.12353 4.14569 4.14717 4.16847 4.18024 Beta virt. eigenvalues -- 4.19026 4.19339 4.21947 4.22763 4.23453 Beta virt. eigenvalues -- 4.24997 4.27785 4.28521 4.29480 4.30698 Beta virt. eigenvalues -- 4.31659 4.34105 4.37153 4.37839 4.39212 Beta virt. eigenvalues -- 4.40368 4.42712 4.43175 4.44709 4.45471 Beta virt. eigenvalues -- 4.46683 4.47449 4.48839 4.51741 4.52320 Beta virt. eigenvalues -- 4.53536 4.54713 4.55666 4.58093 4.59513 Beta virt. eigenvalues -- 4.60647 4.62740 4.63371 4.65276 4.66141 Beta virt. eigenvalues -- 4.67600 4.68956 4.72304 4.74168 4.75926 Beta virt. eigenvalues -- 4.77626 4.80113 4.80241 4.83403 4.84702 Beta virt. eigenvalues -- 4.86985 4.88158 4.89503 4.91801 4.92338 Beta virt. eigenvalues -- 4.95048 4.95513 4.96873 4.98282 4.99972 Beta virt. eigenvalues -- 5.02150 5.02885 5.04459 5.06504 5.07260 Beta virt. eigenvalues -- 5.08204 5.10158 5.11808 5.12853 5.13800 Beta virt. eigenvalues -- 5.14994 5.17711 5.19338 5.20342 5.22407 Beta virt. eigenvalues -- 5.24151 5.25376 5.26014 5.28786 5.30921 Beta virt. eigenvalues -- 5.31258 5.34661 5.35263 5.35887 5.38990 Beta virt. eigenvalues -- 5.40923 5.43747 5.45292 5.48685 5.53340 Beta virt. eigenvalues -- 5.53950 5.55424 5.60969 5.61937 5.66744 Beta virt. eigenvalues -- 5.67117 5.71060 5.77251 5.79647 5.83625 Beta virt. eigenvalues -- 5.85839 5.90343 5.91573 5.93259 5.95630 Beta virt. eigenvalues -- 5.97726 6.00883 6.03662 6.04651 6.05858 Beta virt. eigenvalues -- 6.15257 6.16945 6.30366 6.32200 6.37702 Beta virt. eigenvalues -- 6.39746 6.41257 6.42463 6.44800 6.47813 Beta virt. eigenvalues -- 6.47940 6.52496 6.53685 6.55418 6.57617 Beta virt. eigenvalues -- 6.61552 6.64701 6.68152 6.68772 6.71723 Beta virt. eigenvalues -- 6.75157 6.75562 6.77865 6.83462 6.85525 Beta virt. eigenvalues -- 6.91455 6.94037 6.95083 6.96151 6.98586 Beta virt. eigenvalues -- 6.99840 7.01624 7.03024 7.04786 7.06218 Beta virt. eigenvalues -- 7.08592 7.10490 7.13239 7.15787 7.19653 Beta virt. eigenvalues -- 7.24595 7.29354 7.33255 7.36740 7.42266 Beta virt. eigenvalues -- 7.45160 7.48878 7.67982 7.72661 7.74780 Beta virt. eigenvalues -- 7.78933 7.84113 7.87075 8.23237 8.28082 Beta virt. eigenvalues -- 8.39023 8.44349 15.16415 15.55989 15.64516 Beta virt. eigenvalues -- 15.94306 16.65671 17.16037 17.75370 18.40030 Beta virt. eigenvalues -- 19.39379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355211 0.420639 -0.009217 -0.006911 -0.013458 -0.004562 2 C 0.420639 6.154230 0.323708 0.470727 -0.233620 -0.165687 3 H -0.009217 0.323708 0.422617 -0.032448 0.011939 0.009912 4 H -0.006911 0.470727 -0.032448 0.442042 -0.071721 -0.043970 5 C -0.013458 -0.233620 0.011939 -0.071721 5.788226 0.393658 6 H -0.004562 -0.165687 0.009912 -0.043970 0.393658 0.651130 7 C 0.017115 0.161474 -0.072774 0.012185 -0.268729 -0.127336 8 H -0.011265 -0.025179 0.003113 0.005416 0.002224 -0.054092 9 C -0.007729 -0.017771 -0.001914 0.011143 0.040122 0.023630 10 H 0.000108 -0.027838 0.012801 -0.003587 0.028832 0.008565 11 C 0.001172 0.006741 0.005246 -0.002486 -0.031267 0.003837 12 H 0.000222 0.002017 0.000589 -0.000464 -0.000707 0.000404 13 H 0.000147 0.001022 0.000273 -0.000226 0.000213 0.001335 14 H -0.000067 0.000935 0.000056 0.000101 -0.002686 -0.000241 15 O -0.006347 0.058666 0.022079 0.032328 -0.100990 -0.170834 16 O 0.001578 -0.023080 -0.004921 -0.002363 -0.031851 0.000480 17 H 0.000793 0.009199 -0.001166 0.000619 -0.011869 -0.011546 18 O 0.000497 -0.004223 0.006642 -0.002301 0.032664 0.011853 19 O -0.000253 0.002084 -0.001810 0.001279 0.104131 -0.007180 20 H 0.000119 -0.000483 -0.000247 0.000143 -0.020391 -0.004198 7 8 9 10 11 12 1 H 0.017115 -0.011265 -0.007729 0.000108 0.001172 0.000222 2 C 0.161474 -0.025179 -0.017771 -0.027838 0.006741 0.002017 3 H -0.072774 0.003113 -0.001914 0.012801 0.005246 0.000589 4 H 0.012185 0.005416 0.011143 -0.003587 -0.002486 -0.000464 5 C -0.268729 0.002224 0.040122 0.028832 -0.031267 -0.000707 6 H -0.127336 -0.054092 0.023630 0.008565 0.003837 0.000404 7 C 6.621469 0.107225 -0.320293 -0.071807 -0.060517 0.004530 8 H 0.107225 0.744939 -0.173781 0.024600 -0.050405 -0.020908 9 C -0.320293 -0.173781 7.248678 0.103199 -0.331471 -0.058253 10 H -0.071807 0.024600 0.103199 0.551562 -0.086345 -0.010896 11 C -0.060517 -0.050405 -0.331471 -0.086345 6.241572 0.436606 12 H 0.004530 -0.020908 -0.058253 -0.010896 0.436606 0.365819 13 H -0.027109 -0.024504 -0.027773 -0.004116 0.415446 0.019851 14 H 0.011978 0.002822 -0.003604 -0.019460 0.395264 0.000591 15 O 0.023107 0.013402 0.015029 -0.009610 -0.003845 -0.000751 16 O 0.010587 -0.005171 -0.012000 0.002690 -0.001910 -0.000010 17 H 0.003178 -0.002042 0.008308 -0.003044 0.002652 0.000011 18 O -0.407575 0.017882 0.016611 0.011426 0.022688 0.000086 19 O -0.125474 0.012379 -0.023976 -0.000902 -0.014631 -0.001203 20 H 0.003532 -0.004333 0.027843 0.003085 0.002701 0.000148 13 14 15 16 17 18 1 H 0.000147 -0.000067 -0.006347 0.001578 0.000793 0.000497 2 C 0.001022 0.000935 0.058666 -0.023080 0.009199 -0.004223 3 H 0.000273 0.000056 0.022079 -0.004921 -0.001166 0.006642 4 H -0.000226 0.000101 0.032328 -0.002363 0.000619 -0.002301 5 C 0.000213 -0.002686 -0.100990 -0.031851 -0.011869 0.032664 6 H 0.001335 -0.000241 -0.170834 0.000480 -0.011546 0.011853 7 C -0.027109 0.011978 0.023107 0.010587 0.003178 -0.407575 8 H -0.024504 0.002822 0.013402 -0.005171 -0.002042 0.017882 9 C -0.027773 -0.003604 0.015029 -0.012000 0.008308 0.016611 10 H -0.004116 -0.019460 -0.009610 0.002690 -0.003044 0.011426 11 C 0.415446 0.395264 -0.003845 -0.001910 0.002652 0.022688 12 H 0.019851 0.000591 -0.000751 -0.000010 0.000011 0.000086 13 H 0.351154 -0.010302 -0.000893 0.000046 0.000585 0.001886 14 H -0.010302 0.376651 0.000629 -0.000145 0.000008 0.003002 15 O -0.000893 0.000629 8.802127 -0.240695 0.034963 0.023748 16 O 0.000046 -0.000145 -0.240695 8.651133 0.147936 0.005366 17 H 0.000585 0.000008 0.034963 0.147936 0.528530 0.012113 18 O 0.001886 0.003002 0.023748 0.005366 0.012113 8.946822 19 O 0.001107 0.000683 -0.000783 -0.049913 -0.019969 -0.256165 20 H 0.000929 -0.000919 0.000601 0.002632 0.004656 0.058071 19 20 1 H -0.000253 0.000119 2 C 0.002084 -0.000483 3 H -0.001810 -0.000247 4 H 0.001279 0.000143 5 C 0.104131 -0.020391 6 H -0.007180 -0.004198 7 C -0.125474 0.003532 8 H 0.012379 -0.004333 9 C -0.023976 0.027843 10 H -0.000902 0.003085 11 C -0.014631 0.002701 12 H -0.001203 0.000148 13 H 0.001107 0.000929 14 H 0.000683 -0.000919 15 O -0.000783 0.000601 16 O -0.049913 0.002632 17 H -0.019969 0.004656 18 O -0.256165 0.058071 19 O 8.519667 0.168937 20 H 0.168937 0.591169 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000805 0.002402 -0.000480 -0.000776 0.000870 -0.001302 2 C 0.002402 0.016184 0.003404 -0.006758 -0.001676 -0.003728 3 H -0.000480 0.003404 -0.000263 -0.001900 0.002160 -0.001022 4 H -0.000776 -0.006758 -0.001900 0.010019 -0.001929 0.002328 5 C 0.000870 -0.001676 0.002160 -0.001929 -0.000029 0.010351 6 H -0.001302 -0.003728 -0.001022 0.002328 0.010351 0.005141 7 C 0.000713 0.010855 0.002255 -0.005929 -0.020104 -0.015344 8 H -0.000179 0.000103 -0.001187 -0.000123 -0.010224 -0.002816 9 C -0.000323 -0.007307 0.001503 0.006433 0.016088 0.008246 10 H -0.000126 -0.004171 -0.003745 0.000522 0.006201 0.000101 11 C -0.000200 0.000850 0.000133 -0.000690 -0.003463 -0.000219 12 H -0.000189 0.000012 0.000572 -0.000109 0.000110 0.000130 13 H 0.000072 0.000025 -0.000059 -0.000050 0.000097 -0.000011 14 H -0.000013 -0.000018 -0.000120 0.000010 -0.000421 -0.000059 15 O -0.000368 -0.001416 -0.001730 0.001374 -0.000056 -0.001731 16 O 0.000027 0.000114 0.000147 -0.000124 -0.000560 -0.000103 17 H 0.000012 -0.000009 0.000011 -0.000032 -0.000062 -0.000224 18 O -0.000061 -0.002101 -0.000719 0.000450 0.007460 0.002022 19 O -0.000046 -0.000078 -0.000005 -0.000003 -0.000982 -0.001196 20 H 0.000000 0.000261 0.000074 -0.000008 0.000419 0.000246 7 8 9 10 11 12 1 H 0.000713 -0.000179 -0.000323 -0.000126 -0.000200 -0.000189 2 C 0.010855 0.000103 -0.007307 -0.004171 0.000850 0.000012 3 H 0.002255 -0.001187 0.001503 -0.003745 0.000133 0.000572 4 H -0.005929 -0.000123 0.006433 0.000522 -0.000690 -0.000109 5 C -0.020104 -0.010224 0.016088 0.006201 -0.003463 0.000110 6 H -0.015344 -0.002816 0.008246 0.000101 -0.000219 0.000130 7 C 0.014494 0.033323 -0.067761 0.004802 0.029285 0.007401 8 H 0.033323 0.035085 -0.039599 0.004402 -0.000336 -0.000377 9 C -0.067761 -0.039599 1.298724 -0.035731 -0.104267 -0.026767 10 H 0.004802 0.004402 -0.035731 -0.063150 0.001469 -0.001400 11 C 0.029285 -0.000336 -0.104267 0.001469 -0.027629 0.025817 12 H 0.007401 -0.000377 -0.026767 -0.001400 0.025817 0.044237 13 H -0.003486 -0.002828 -0.005819 -0.000139 0.008598 -0.001733 14 H 0.000487 0.000424 0.003221 0.000200 0.005089 -0.003290 15 O -0.001277 0.001584 -0.002574 0.000622 0.000014 -0.000082 16 O 0.001315 -0.000077 0.000379 -0.000238 0.000070 0.000004 17 H 0.000470 0.000023 0.000801 0.000070 -0.000029 0.000006 18 O -0.031463 -0.004265 -0.010244 0.000111 -0.000931 -0.000785 19 O 0.004828 0.001649 -0.001363 -0.000287 -0.000979 0.000138 20 H -0.001922 -0.000946 0.010323 -0.000206 -0.000314 0.000260 13 14 15 16 17 18 1 H 0.000072 -0.000013 -0.000368 0.000027 0.000012 -0.000061 2 C 0.000025 -0.000018 -0.001416 0.000114 -0.000009 -0.002101 3 H -0.000059 -0.000120 -0.001730 0.000147 0.000011 -0.000719 4 H -0.000050 0.000010 0.001374 -0.000124 -0.000032 0.000450 5 C 0.000097 -0.000421 -0.000056 -0.000560 -0.000062 0.007460 6 H -0.000011 -0.000059 -0.001731 -0.000103 -0.000224 0.002022 7 C -0.003486 0.000487 -0.001277 0.001315 0.000470 -0.031463 8 H -0.002828 0.000424 0.001584 -0.000077 0.000023 -0.004265 9 C -0.005819 0.003221 -0.002574 0.000379 0.000801 -0.010244 10 H -0.000139 0.000200 0.000622 -0.000238 0.000070 0.000111 11 C 0.008598 0.005089 0.000014 0.000070 -0.000029 -0.000931 12 H -0.001733 -0.003290 -0.000082 0.000004 0.000006 -0.000785 13 H 0.011897 0.001548 -0.000102 0.000005 -0.000022 0.002592 14 H 0.001548 0.006598 0.000052 0.000008 -0.000003 -0.000160 15 O -0.000102 0.000052 0.004927 -0.000023 0.000066 0.000266 16 O 0.000005 0.000008 -0.000023 0.000051 -0.000078 -0.000275 17 H -0.000022 -0.000003 0.000066 -0.000078 -0.000168 -0.000394 18 O 0.002592 -0.000160 0.000266 -0.000275 -0.000394 0.079355 19 O -0.000879 0.000053 0.000424 -0.000189 0.000406 0.001585 20 H 0.000007 -0.000159 -0.000279 0.000018 0.000092 -0.001107 19 20 1 H -0.000046 0.000000 2 C -0.000078 0.000261 3 H -0.000005 0.000074 4 H -0.000003 -0.000008 5 C -0.000982 0.000419 6 H -0.001196 0.000246 7 C 0.004828 -0.001922 8 H 0.001649 -0.000946 9 C -0.001363 0.010323 10 H -0.000287 -0.000206 11 C -0.000979 -0.000314 12 H 0.000138 0.000260 13 H -0.000879 0.000007 14 H 0.000053 -0.000159 15 O 0.000424 -0.000279 16 O -0.000189 0.000018 17 H 0.000406 0.000092 18 O 0.001585 -0.001107 19 O 0.003176 0.003942 20 H 0.003942 -0.005534 Mulliken charges and spin densities: 1 2 1 H 0.262207 -0.000772 2 C -1.113562 0.006948 3 H 0.305523 -0.000971 4 H 0.190494 0.002706 5 C 0.385279 0.004252 6 H 0.484840 0.000808 7 C 0.505233 -0.037056 8 H 0.437678 0.013635 9 C -0.515997 1.043963 10 H 0.490736 -0.090692 11 C -0.951049 -0.067733 12 H 0.262319 0.043954 13 H 0.300928 0.009716 14 H 0.244702 0.013446 15 O -0.491932 -0.000308 16 O -0.450390 0.000472 17 H 0.296084 0.000936 18 O -0.501091 0.041336 19 O -0.308008 0.010194 20 H 0.166004 0.005168 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.355337 0.007910 5 C 0.870119 0.005059 7 C 0.942911 -0.023421 9 C -0.025262 0.953271 11 C -0.143099 -0.000618 15 O -0.491932 -0.000308 16 O -0.154306 0.001409 18 O -0.501091 0.041336 19 O -0.142003 0.015361 Electronic spatial extent (au): = 1303.8000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5588 Y= 1.7965 Z= 0.0031 Tot= 3.9866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0608 YY= -53.0226 ZZ= -55.5306 XY= 2.8639 XZ= 5.2117 YZ= 4.1839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8561 YY= 2.1821 ZZ= -0.3259 XY= 2.8639 XZ= 5.2117 YZ= 4.1839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1319 YYY= -16.5921 ZZZ= -0.9796 XYY= 0.7014 XXY= 0.0873 XXZ= 3.5876 XZZ= -0.6587 YZZ= -1.9338 YYZ= -6.0725 XYZ= -3.5443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.6314 YYYY= -573.3818 ZZZZ= -203.5524 XXXY= 22.8650 XXXZ= 10.3902 YYYX= 3.6531 YYYZ= 14.7643 ZZZX= -2.1049 ZZZY= 2.7956 XXYY= -230.8618 XXZZ= -180.8004 YYZZ= -128.8716 XXYZ= 1.1162 YYXZ= 1.9929 ZZXY= -1.0257 N-N= 5.120869666524D+02 E-N=-2.191349669936D+03 KE= 4.949981975149D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.38435 -0.13714 -0.12820 2 C(13) 0.00359 4.04141 1.44207 1.34807 3 H(1) 0.00069 3.09453 1.10420 1.03222 4 H(1) 0.00055 2.46221 0.87858 0.82131 5 C(13) 0.00012 0.13172 0.04700 0.04394 6 H(1) 0.00042 1.88931 0.67415 0.63021 7 C(13) -0.02323 -26.11949 -9.32008 -8.71252 8 H(1) 0.01135 50.72982 18.10166 16.92165 9 C(13) 0.02847 32.00791 11.42122 10.67669 10 H(1) -0.01384 -61.87695 -22.07923 -20.63993 11 C(13) -0.02601 -29.23968 -10.43344 -9.75331 12 H(1) 0.03021 135.01859 48.17799 45.03735 13 H(1) 0.00994 44.45131 15.86133 14.82736 14 H(1) 0.00529 23.62568 8.43023 7.88068 15 O(17) 0.00007 -0.04314 -0.01539 -0.01439 16 O(17) 0.00003 -0.02083 -0.00743 -0.00695 17 H(1) 0.00001 0.04441 0.01585 0.01481 18 O(17) 0.05107 -30.95831 -11.04670 -10.32658 19 O(17) 0.00377 -2.28362 -0.81485 -0.76173 20 H(1) -0.00048 -2.14270 -0.76457 -0.71473 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000480 -0.000241 -0.000239 2 Atom 0.004888 -0.004648 -0.000239 3 Atom 0.004492 0.001428 -0.005921 4 Atom 0.002964 -0.001162 -0.001801 5 Atom 0.009053 -0.004872 -0.004181 6 Atom 0.003340 -0.002814 -0.000526 7 Atom -0.004180 -0.010146 0.014327 8 Atom -0.008595 -0.006108 0.014703 9 Atom -0.549737 1.023883 -0.474146 10 Atom -0.044859 0.003950 0.040910 11 Atom 0.006919 0.010390 -0.017309 12 Atom 0.010123 -0.001130 -0.008993 13 Atom 0.010411 -0.007975 -0.002436 14 Atom 0.012325 -0.008013 -0.004312 15 Atom 0.010947 -0.005586 -0.005361 16 Atom 0.003020 -0.000897 -0.002124 17 Atom 0.003330 -0.000103 -0.003227 18 Atom -0.116173 0.055787 0.060386 19 Atom -0.013663 -0.007278 0.020941 20 Atom -0.008661 0.018273 -0.009612 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003651 0.003148 0.003190 2 Atom 0.005499 0.008302 0.002703 3 Atom 0.008784 0.001345 -0.000898 4 Atom 0.002421 0.000815 0.000419 5 Atom -0.000805 0.007978 -0.000330 6 Atom -0.000375 0.004020 -0.000383 7 Atom -0.000233 0.010534 -0.010567 8 Atom -0.000677 0.007263 0.001650 9 Atom 0.053632 0.010856 0.342806 10 Atom 0.015237 -0.056128 -0.008644 11 Atom -0.002255 -0.002194 0.005650 12 Atom -0.009921 -0.003915 0.003538 13 Atom 0.005833 -0.008940 -0.002699 14 Atom 0.000616 0.009388 -0.000932 15 Atom 0.001686 0.005696 0.002562 16 Atom -0.002049 -0.000414 0.000037 17 Atom -0.004684 0.000093 -0.000256 18 Atom -0.015529 0.020865 -0.160561 19 Atom -0.005885 0.021091 -0.014991 20 Atom -0.002704 0.003146 -0.003708 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.941 -0.693 -0.648 -0.4736 0.8173 -0.3283 1 H(1) Bbb -0.0030 -1.625 -0.580 -0.542 -0.6322 -0.0560 0.7728 Bcc 0.0067 3.566 1.272 1.190 0.6132 0.5735 0.5432 Baa -0.0076 -1.017 -0.363 -0.339 -0.5741 0.7238 0.3828 2 C(13) Bbb -0.0055 -0.737 -0.263 -0.246 -0.2724 -0.6097 0.7444 Bcc 0.0131 1.754 0.626 0.585 0.7721 0.3231 0.5472 Baa -0.0075 -4.000 -1.427 -1.334 -0.4693 0.5327 0.7042 3 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 0.4382 -0.5519 0.7095 Bcc 0.0119 6.343 2.263 2.116 0.7666 0.6416 0.0256 Baa -0.0023 -1.219 -0.435 -0.407 -0.4023 0.9089 -0.1098 4 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 -0.1822 0.0381 0.9825 Bcc 0.0042 2.252 0.804 0.751 0.8972 0.4152 0.1503 Baa -0.0079 -1.064 -0.380 -0.355 -0.4257 -0.0142 0.9047 5 C(13) Bbb -0.0049 -0.659 -0.235 -0.220 0.0383 0.9987 0.0337 Bcc 0.0128 1.723 0.615 0.575 0.9041 -0.0490 0.4246 Baa -0.0031 -1.660 -0.592 -0.554 -0.4618 0.4213 0.7805 6 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.2708 0.9049 -0.3283 Bcc 0.0059 3.147 1.123 1.050 0.8446 -0.0598 0.5320 Baa -0.0155 -2.080 -0.742 -0.694 -0.3785 0.8223 0.4250 7 C(13) Bbb -0.0066 -0.883 -0.315 -0.294 0.8535 0.4877 -0.1835 Bcc 0.0221 2.963 1.057 0.988 0.3582 -0.2933 0.8864 Baa -0.0109 -5.832 -2.081 -1.945 0.9332 0.2265 -0.2790 8 H(1) Bbb -0.0059 -3.167 -1.130 -1.057 -0.2345 0.9721 0.0048 Bcc 0.0169 8.999 3.211 3.002 0.2723 0.0609 0.9603 Baa -0.5518 -74.043 -26.421 -24.698 0.9626 -0.0885 0.2562 9 C(13) Bbb -0.5486 -73.622 -26.270 -24.558 -0.2691 -0.1964 0.9429 Bcc 1.1004 147.666 52.691 49.256 0.0331 0.9765 0.2128 Baa -0.0739 -39.416 -14.065 -13.148 0.8948 -0.1277 0.4279 10 H(1) Bbb 0.0021 1.112 0.397 0.371 0.0207 0.9691 0.2457 Bcc 0.0718 38.305 13.668 12.777 -0.4461 -0.2110 0.8698 Baa -0.0185 -2.487 -0.887 -0.830 0.0680 -0.1862 0.9802 11 C(13) Bbb 0.0058 0.781 0.279 0.260 0.9053 0.4245 0.0178 Bcc 0.0127 1.706 0.609 0.569 -0.4194 0.8861 0.1974 Baa -0.0104 -5.523 -1.971 -1.842 0.0104 -0.3483 0.9373 12 H(1) Bbb -0.0066 -3.511 -1.253 -1.171 0.5380 0.7921 0.2884 Bcc 0.0169 9.034 3.224 3.014 0.8429 -0.5013 -0.1957 Baa -0.0097 -5.161 -1.841 -1.721 -0.2663 0.9634 0.0303 13 H(1) Bbb -0.0070 -3.733 -1.332 -1.245 0.4307 0.0909 0.8979 Bcc 0.0167 8.894 3.174 2.967 0.8623 0.2522 -0.4391 Baa -0.0094 -5.020 -1.791 -1.675 -0.3258 0.6203 0.7135 14 H(1) Bbb -0.0071 -3.811 -1.360 -1.271 0.2492 0.7843 -0.5681 Bcc 0.0166 8.831 3.151 2.946 0.9120 0.0073 0.4101 Baa -0.0085 0.618 0.221 0.206 -0.1812 -0.5825 0.7924 15 O(17) Bbb -0.0045 0.326 0.116 0.109 -0.2815 0.8028 0.5257 Bcc 0.0130 -0.944 -0.337 -0.315 0.9423 0.1278 0.3094 Baa -0.0022 0.158 0.057 0.053 0.1724 0.2458 0.9539 16 O(17) Bbb -0.0017 0.125 0.045 0.042 0.3568 0.8870 -0.2931 Bcc 0.0039 -0.284 -0.101 -0.095 0.9181 -0.3909 -0.0652 Baa -0.0035 -1.855 -0.662 -0.619 0.4723 0.6969 0.5397 17 H(1) Bbb -0.0031 -1.671 -0.596 -0.557 -0.3250 -0.4315 0.8415 Bcc 0.0066 3.525 1.258 1.176 0.8194 -0.5728 0.0227 Baa -0.1189 8.605 3.071 2.870 0.9743 -0.0993 -0.2023 18 O(17) Bbb -0.1017 7.360 2.626 2.455 0.2121 0.7078 0.6738 Bcc 0.2206 -15.965 -5.697 -5.325 0.0763 -0.6994 0.7107 Baa -0.0237 1.718 0.613 0.573 0.8881 -0.0925 -0.4502 19 O(17) Bbb -0.0130 0.943 0.337 0.315 0.2331 0.9349 0.2678 Bcc 0.0368 -2.661 -0.950 -0.888 0.3961 -0.3427 0.8518 Baa -0.0124 -6.594 -2.353 -2.199 -0.6314 0.0380 0.7746 20 H(1) Bbb -0.0067 -3.600 -1.284 -1.201 0.7674 0.1744 0.6170 Bcc 0.0191 10.193 3.637 3.400 -0.1116 0.9839 -0.1393 --------------------------------------------------------------------------------- 1\1\GINC-NODE121\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.6201722 573,2.6618909889,1.2133888445\C,1.0682941141,2.1958070199,0.3360874004 \H,0.5578866279,2.5717229273,-0.5509475089\H,2.114498371,2.4875727299, 0.2797734159\C,0.9615522328,0.6818975028,0.4227893302\H,1.5247136739,0 .3080055494,1.2797744281\C,-0.5055938756,0.2543092408,0.5817104763\H,- 0.9087513095,0.8117295169,1.4367199557\C,-1.3440817509,0.4920200249,-0 .6211714469\H,-0.85560342,0.7004751982,-1.562392833\C,-2.8242817774,0. 5114809895,-0.5226574315\H,-3.1854467092,1.501377499,-0.2131043805\H,- 3.1865846109,-0.1965602831,0.2263232071\H,-3.300060737,0.2863858488,-1 .4765555327\O,1.5675320816,0.1784177544,-0.7574833576\O,2.1630509782,- 1.08347332,-0.4951126138\H,1.3881904824,-1.6679798538,-0.464492125\O,- 0.6743062665,-1.0869079134,1.0943336246\O,-0.33848506,-2.0471854312,0. 0993264267\H,-1.1208053022,-2.0589059893,-0.4643108796\\Version=EM64L- G09RevD.01\State=2-A\HF=-497.8363313\S2=0.754767\S2-1=0.\S2A=0.750017\ RMSD=8.831e-09\RMSF=3.141e-06\Dipole=-1.4216245,0.6625633,-0.0039486\Q uadrupole=-1.5206368,1.7842575,-0.2636207,2.0450541,3.7637435,3.223485 \PG=C01 [X(C5H11O4)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 4 days 4 hours 55 minutes 35.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 10:09:08 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-p077.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.6201722573,2.6618909889,1.2133888445 C,0,1.0682941141,2.1958070199,0.3360874004 H,0,0.5578866279,2.5717229273,-0.5509475089 H,0,2.114498371,2.4875727299,0.2797734159 C,0,0.9615522328,0.6818975028,0.4227893302 H,0,1.5247136739,0.3080055494,1.2797744281 C,0,-0.5055938756,0.2543092408,0.5817104763 H,0,-0.9087513095,0.8117295169,1.4367199557 C,0,-1.3440817509,0.4920200249,-0.6211714469 H,0,-0.85560342,0.7004751982,-1.562392833 C,0,-2.8242817774,0.5114809895,-0.5226574315 H,0,-3.1854467092,1.501377499,-0.2131043805 H,0,-3.1865846109,-0.1965602831,0.2263232071 H,0,-3.300060737,0.2863858488,-1.4765555327 O,0,1.5675320816,0.1784177544,-0.7574833576 O,0,2.1630509782,-1.08347332,-0.4951126138 H,0,1.3881904824,-1.6679798538,-0.464492125 O,0,-0.6743062665,-1.0869079134,1.0943336246 O,0,-0.33848506,-2.0471854312,0.0993264267 H,0,-1.1208053022,-2.0589059893,-0.4643108796 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5364 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4191 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4854 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4457 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0807 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4836 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4198 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9711 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.423 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9643 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3601 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8139 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5565 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.404 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9107 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7349 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4687 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 110.4941 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 106.0168 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.4299 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.1294 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 113.2698 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.8601 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.2504 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 113.9723 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.0148 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 98.7484 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.6985 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.75 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.7644 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 120.4148 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.0167 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5854 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.0153 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.3712 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.8218 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7553 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9225 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.8945 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 110.5223 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 103.0293 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.1515 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 56.8329 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 179.9316 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.6226 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -63.393 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 59.7057 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.8782 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.8626 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -60.0387 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -53.1855 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 68.737 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -161.1656 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 68.0167 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -170.0609 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -39.9635 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -171.9612 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -50.0387 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 80.0587 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 148.7076 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 30.2301 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -89.9632 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 14.776 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -162.1752 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 134.9511 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -42.0001 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -116.4365 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 66.6123 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -72.8521 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 174.2197 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 58.5022 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 84.1451 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -34.3264 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -156.5308 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -92.7554 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 148.7732 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 26.5687 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 75.9306 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -78.6005 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 0.620172 2.661891 1.213389 2 6 0 1.068294 2.195807 0.336087 3 1 0 0.557887 2.571723 -0.550948 4 1 0 2.114498 2.487573 0.279773 5 6 0 0.961552 0.681898 0.422789 6 1 0 1.524714 0.308006 1.279774 7 6 0 -0.505594 0.254309 0.581710 8 1 0 -0.908751 0.811730 1.436720 9 6 0 -1.344082 0.492020 -0.621171 10 1 0 -0.855603 0.700475 -1.562393 11 6 0 -2.824282 0.511481 -0.522657 12 1 0 -3.185447 1.501377 -0.213104 13 1 0 -3.186585 -0.196560 0.226323 14 1 0 -3.300061 0.286386 -1.476556 15 8 0 1.567532 0.178418 -0.757483 16 8 0 2.163051 -1.083473 -0.495113 17 1 0 1.388190 -1.667980 -0.464492 18 8 0 -0.674306 -1.086908 1.094334 19 8 0 -0.338485 -2.047185 0.099326 20 1 0 -1.120805 -2.058906 -0.464311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089819 0.000000 3 H 1.767737 1.090257 0.000000 4 H 1.770603 1.087585 1.766414 0.000000 5 C 2.159158 1.520142 2.163920 2.147138 0.000000 6 H 2.522574 2.159319 3.067689 2.469486 1.091499 7 C 2.731816 2.511348 2.790038 3.455939 1.536426 8 H 2.410515 2.652503 3.033055 3.645136 2.131419 9 C 3.454308 3.104640 2.819145 4.093374 2.538081 10 H 3.705405 3.088952 2.553927 3.925404 2.691347 11 C 4.416150 4.327418 3.960361 5.379627 3.905823 12 H 4.226631 4.344900 3.907982 5.413403 4.274752 13 H 4.861732 4.882567 4.721081 5.942130 4.244682 14 H 5.314796 5.100401 4.578567 6.103062 4.682444 15 O 3.308998 2.348403 2.605753 2.589840 1.419066 16 O 4.396272 3.555709 3.992509 3.654473 2.324366 17 H 4.706689 3.958802 4.321106 4.283698 2.547786 18 O 3.967788 3.793127 4.196526 4.606284 2.501135 19 O 4.933109 4.476390 4.749806 5.158849 3.040168 20 H 5.303923 4.851327 4.926280 5.629504 3.554598 6 7 8 9 10 6 H 0.000000 7 C 2.147632 0.000000 8 H 2.490004 1.097404 0.000000 9 C 3.446367 1.485427 2.127591 0.000000 10 H 3.727983 2.217825 3.001646 1.080723 0.000000 11 C 4.712104 2.581100 2.756550 1.483602 2.234382 12 H 5.083152 3.060804 2.894974 2.139146 2.808949 13 H 4.853934 2.741769 2.769519 2.141777 3.072076 14 H 5.556642 3.470812 3.805459 2.144719 2.480768 15 O 2.041824 2.469221 3.368619 2.931625 2.606148 16 O 2.343910 3.173464 4.093866 3.846823 3.665219 17 H 2.639247 2.894159 3.878080 3.486468 3.442321 18 O 2.610720 1.445721 1.943455 2.425813 3.207149 19 O 3.226746 2.357435 3.207370 2.824519 3.252439 20 H 3.955107 2.612204 3.449556 2.565479 2.981661 11 12 13 14 15 11 C 0.000000 12 H 1.098252 0.000000 13 H 1.092501 1.753879 0.000000 14 H 1.089475 1.756602 1.773671 0.000000 15 O 4.410681 4.963605 4.869303 4.921604 0.000000 16 O 5.236232 5.947051 5.470437 5.717109 1.419806 17 H 4.743243 5.570115 4.854984 5.179143 1.878082 18 O 3.129201 3.835941 2.803160 3.923008 3.171138 19 O 3.621163 4.560165 3.398913 4.086550 3.052922 20 H 3.084173 4.123284 2.865790 3.357706 3.509804 16 17 18 19 20 16 O 0.000000 17 H 0.971079 0.000000 18 O 3.252222 2.649807 0.000000 19 O 2.745866 1.855558 1.423007 0.000000 20 H 3.425804 2.539268 1.890374 0.964287 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 0.711293 2.636263 1.219856 2 6 0 1.143533 2.160682 0.339688 3 1 0 0.644102 2.556768 -0.544813 4 1 0 2.198302 2.419786 0.283387 5 6 0 0.989487 0.650453 0.419149 6 1 0 1.541674 0.254884 1.273540 7 6 0 -0.490152 0.268285 0.577962 8 1 0 -0.874614 0.833856 1.436223 9 6 0 -1.322213 0.538072 -0.622614 10 1 0 -0.828565 0.735739 -1.563465 11 6 0 -2.800956 0.603433 -0.522009 12 1 0 -3.130540 1.602629 -0.207145 13 1 0 -3.184382 -0.096579 0.223997 14 1 0 -3.284698 0.398054 -1.476351 15 8 0 1.577974 0.134037 -0.764381 16 8 0 2.133953 -1.147174 -0.508972 17 1 0 1.341187 -1.707250 -0.480157 18 8 0 -0.700215 -1.069490 1.084265 19 8 0 -0.395853 -2.034917 0.084134 20 1 0 -1.178829 -2.019340 -0.478498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9125674 1.3636716 0.9752017 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 512.0989911028 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 = 512.0869666524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p077.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) = -497.836331277 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 0.99013635D+02 **** Warning!!: The largest beta MO coefficient is 0.10938232D+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= 6.48D+01 1.57D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.77D+00 3.24D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.10D-01 8.09D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.92D-03 9.85D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-04 8.49D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.52D-07 7.78D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 9.39D-09 6.24D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.66D-11 5.94D-07. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.93D-13 5.75D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-14 8.49D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.62D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 83.13 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 -- -19.33085 -19.32926 -19.30413 -19.28828 -10.35651 Alpha occ. eigenvalues -- -10.34595 -10.31512 -10.29830 -10.28675 -1.25474 Alpha occ. eigenvalues -- -1.22377 -1.03953 -1.00282 -0.90536 -0.85921 Alpha occ. eigenvalues -- -0.79553 -0.72489 -0.69599 -0.63075 -0.62575 Alpha occ. eigenvalues -- -0.59206 -0.58073 -0.57362 -0.53493 -0.52481 Alpha occ. eigenvalues -- -0.51556 -0.49820 -0.49399 -0.48004 -0.46765 Alpha occ. eigenvalues -- -0.45794 -0.43601 -0.40924 -0.38687 -0.36819 Alpha occ. eigenvalues -- -0.34714 -0.30276 Alpha virt. eigenvalues -- 0.02379 0.03211 0.03841 0.03943 0.05212 Alpha virt. eigenvalues -- 0.05299 0.05621 0.05769 0.06967 0.07736 Alpha virt. eigenvalues -- 0.07853 0.08948 0.10167 0.10711 0.10900 Alpha virt. eigenvalues -- 0.11133 0.11529 0.11939 0.12164 0.12821 Alpha virt. eigenvalues -- 0.13117 0.13893 0.14213 0.14611 0.14978 Alpha virt. eigenvalues -- 0.15604 0.15722 0.16118 0.16706 0.17316 Alpha virt. eigenvalues -- 0.17650 0.18927 0.19268 0.20190 0.20645 Alpha virt. eigenvalues -- 0.21060 0.21584 0.21998 0.22231 0.22963 Alpha virt. eigenvalues -- 0.23279 0.24067 0.24702 0.25106 0.25849 Alpha virt. eigenvalues -- 0.26071 0.26243 0.27047 0.27615 0.27861 Alpha virt. eigenvalues -- 0.28305 0.29109 0.29973 0.30212 0.30625 Alpha virt. eigenvalues -- 0.31050 0.31452 0.31942 0.32333 0.32838 Alpha virt. eigenvalues -- 0.33038 0.33494 0.34409 0.34642 0.35423 Alpha virt. eigenvalues -- 0.35913 0.36651 0.37208 0.37821 0.37981 Alpha virt. eigenvalues -- 0.38307 0.38514 0.39288 0.39540 0.40466 Alpha virt. eigenvalues -- 0.40586 0.40917 0.41568 0.42098 0.42733 Alpha virt. eigenvalues -- 0.43105 0.43133 0.43732 0.44025 0.44640 Alpha virt. eigenvalues -- 0.45469 0.45695 0.46229 0.46586 0.46972 Alpha virt. eigenvalues -- 0.47565 0.48004 0.48772 0.49333 0.49757 Alpha virt. eigenvalues -- 0.50586 0.50923 0.51140 0.51323 0.51714 Alpha virt. eigenvalues -- 0.53152 0.53693 0.54256 0.54880 0.55167 Alpha virt. eigenvalues -- 0.56180 0.56562 0.56697 0.57172 0.57695 Alpha virt. eigenvalues -- 0.57926 0.58508 0.59639 0.59915 0.60423 Alpha virt. eigenvalues -- 0.61093 0.62537 0.63249 0.63836 0.64266 Alpha virt. eigenvalues -- 0.64656 0.66156 0.67100 0.67265 0.67848 Alpha virt. eigenvalues -- 0.69684 0.70041 0.71535 0.73073 0.73590 Alpha virt. eigenvalues -- 0.74236 0.74266 0.74577 0.75399 0.76705 Alpha virt. eigenvalues -- 0.77352 0.78339 0.78570 0.78905 0.79241 Alpha virt. eigenvalues -- 0.80259 0.80710 0.81483 0.81878 0.82448 Alpha virt. eigenvalues -- 0.83389 0.84629 0.84763 0.85269 0.85900 Alpha virt. eigenvalues -- 0.86879 0.87215 0.88218 0.89206 0.89594 Alpha virt. eigenvalues -- 0.89750 0.90480 0.91338 0.91714 0.92026 Alpha virt. eigenvalues -- 0.92477 0.93526 0.93607 0.94817 0.95589 Alpha virt. eigenvalues -- 0.95781 0.96828 0.97139 0.97524 0.98835 Alpha virt. eigenvalues -- 0.99356 1.00158 1.01091 1.02035 1.02395 Alpha virt. eigenvalues -- 1.03205 1.03913 1.04850 1.05126 1.05797 Alpha virt. eigenvalues -- 1.06099 1.06460 1.07190 1.08185 1.08362 Alpha virt. eigenvalues -- 1.09449 1.09552 1.10091 1.10704 1.11456 Alpha virt. eigenvalues -- 1.11580 1.12240 1.13089 1.13885 1.14560 Alpha virt. eigenvalues -- 1.15849 1.16704 1.17023 1.17311 1.18492 Alpha virt. eigenvalues -- 1.18710 1.19438 1.20509 1.21338 1.21849 Alpha virt. eigenvalues -- 1.22381 1.23383 1.23541 1.24421 1.25066 Alpha virt. eigenvalues -- 1.26282 1.26510 1.27228 1.28734 1.29196 Alpha virt. eigenvalues -- 1.29939 1.30975 1.32327 1.33716 1.33894 Alpha virt. eigenvalues -- 1.34741 1.35401 1.35954 1.37191 1.38242 Alpha virt. eigenvalues -- 1.38612 1.38939 1.39435 1.39932 1.41227 Alpha virt. eigenvalues -- 1.42174 1.43100 1.43801 1.44410 1.45518 Alpha virt. eigenvalues -- 1.46528 1.47540 1.48048 1.48874 1.49067 Alpha virt. eigenvalues -- 1.49551 1.50611 1.50903 1.52015 1.53270 Alpha virt. eigenvalues -- 1.53787 1.54877 1.55053 1.55892 1.56763 Alpha virt. eigenvalues -- 1.56995 1.57535 1.58501 1.59139 1.59870 Alpha virt. eigenvalues -- 1.60884 1.61518 1.61597 1.63149 1.63853 Alpha virt. eigenvalues -- 1.64831 1.65881 1.66060 1.66746 1.67421 Alpha virt. eigenvalues -- 1.68228 1.69111 1.70102 1.71308 1.72230 Alpha virt. eigenvalues -- 1.72826 1.73792 1.74789 1.75990 1.76597 Alpha virt. eigenvalues -- 1.77035 1.78287 1.78949 1.79662 1.80645 Alpha virt. eigenvalues -- 1.81230 1.82659 1.83000 1.84330 1.85127 Alpha virt. eigenvalues -- 1.85742 1.86254 1.87092 1.87899 1.88666 Alpha virt. eigenvalues -- 1.89491 1.90179 1.91231 1.92383 1.94159 Alpha virt. eigenvalues -- 1.94644 1.96223 1.97962 1.98159 2.00248 Alpha virt. eigenvalues -- 2.01327 2.02006 2.03132 2.03914 2.04832 Alpha virt. eigenvalues -- 2.06353 2.07658 2.08177 2.09803 2.10266 Alpha virt. eigenvalues -- 2.11363 2.12152 2.12512 2.13755 2.14406 Alpha virt. eigenvalues -- 2.16203 2.17398 2.18654 2.19841 2.21320 Alpha virt. eigenvalues -- 2.21747 2.22968 2.24078 2.24827 2.25618 Alpha virt. eigenvalues -- 2.26839 2.27691 2.28910 2.29685 2.31567 Alpha virt. eigenvalues -- 2.33251 2.33934 2.35164 2.36464 2.37323 Alpha virt. eigenvalues -- 2.38055 2.40470 2.41934 2.42210 2.45977 Alpha virt. eigenvalues -- 2.46167 2.49697 2.51051 2.52434 2.53795 Alpha virt. eigenvalues -- 2.55372 2.56268 2.57346 2.58733 2.60701 Alpha virt. eigenvalues -- 2.61503 2.63911 2.65425 2.66749 2.69959 Alpha virt. eigenvalues -- 2.70567 2.72328 2.72814 2.74419 2.75162 Alpha virt. eigenvalues -- 2.76147 2.80316 2.81152 2.84528 2.85645 Alpha virt. eigenvalues -- 2.88483 2.88779 2.91541 2.91743 2.93418 Alpha virt. eigenvalues -- 2.95770 2.97429 2.99867 3.00256 3.02214 Alpha virt. eigenvalues -- 3.03444 3.04951 3.07289 3.08532 3.11464 Alpha virt. eigenvalues -- 3.12617 3.14035 3.15696 3.19421 3.19809 Alpha virt. eigenvalues -- 3.21306 3.22112 3.23885 3.25332 3.25580 Alpha virt. eigenvalues -- 3.27452 3.28923 3.30461 3.32214 3.32867 Alpha virt. eigenvalues -- 3.34573 3.35706 3.37029 3.38419 3.39699 Alpha virt. eigenvalues -- 3.41686 3.43785 3.45057 3.46460 3.46778 Alpha virt. eigenvalues -- 3.48709 3.48910 3.49519 3.51467 3.53797 Alpha virt. eigenvalues -- 3.54115 3.55409 3.56544 3.58725 3.60079 Alpha virt. eigenvalues -- 3.60794 3.61881 3.62776 3.65354 3.66470 Alpha virt. eigenvalues -- 3.67688 3.68663 3.69009 3.72117 3.72621 Alpha virt. eigenvalues -- 3.73927 3.74117 3.76244 3.78513 3.79613 Alpha virt. eigenvalues -- 3.80397 3.82120 3.82326 3.84234 3.85525 Alpha virt. eigenvalues -- 3.87751 3.88607 3.89939 3.91694 3.92033 Alpha virt. eigenvalues -- 3.94447 3.95808 3.97255 3.98360 3.99143 Alpha virt. eigenvalues -- 4.00888 4.02041 4.02536 4.03953 4.06501 Alpha virt. eigenvalues -- 4.07505 4.08082 4.09183 4.10335 4.12146 Alpha virt. eigenvalues -- 4.14030 4.14590 4.16519 4.17871 4.18647 Alpha virt. eigenvalues -- 4.19026 4.21428 4.22528 4.23260 4.24332 Alpha virt. eigenvalues -- 4.27388 4.28303 4.28802 4.30545 4.31334 Alpha virt. eigenvalues -- 4.33855 4.36592 4.37370 4.38862 4.40094 Alpha virt. eigenvalues -- 4.42251 4.43017 4.44302 4.45342 4.46500 Alpha virt. eigenvalues -- 4.47144 4.48693 4.51475 4.52176 4.53212 Alpha virt. eigenvalues -- 4.54316 4.55480 4.57806 4.59018 4.60477 Alpha virt. eigenvalues -- 4.62203 4.63168 4.64908 4.65847 4.67347 Alpha virt. eigenvalues -- 4.68890 4.72100 4.73875 4.75725 4.77416 Alpha virt. eigenvalues -- 4.79912 4.80045 4.83192 4.84514 4.86765 Alpha virt. eigenvalues -- 4.87924 4.89255 4.91599 4.92090 4.94586 Alpha virt. eigenvalues -- 4.95343 4.96615 4.98023 4.99587 5.01756 Alpha virt. eigenvalues -- 5.02686 5.04328 5.06302 5.06924 5.07620 Alpha virt. eigenvalues -- 5.09949 5.11523 5.12567 5.13669 5.14804 Alpha virt. eigenvalues -- 5.17241 5.19276 5.20046 5.22266 5.23845 Alpha virt. eigenvalues -- 5.25124 5.25894 5.28595 5.30793 5.31151 Alpha virt. eigenvalues -- 5.34587 5.34980 5.35745 5.38851 5.40665 Alpha virt. eigenvalues -- 5.43591 5.45007 5.48242 5.53248 5.53822 Alpha virt. eigenvalues -- 5.55223 5.60849 5.61596 5.66484 5.66991 Alpha virt. eigenvalues -- 5.70871 5.76874 5.79549 5.83204 5.85507 Alpha virt. eigenvalues -- 5.90207 5.91485 5.93017 5.95459 5.97449 Alpha virt. eigenvalues -- 6.00590 6.03272 6.04516 6.05749 6.15201 Alpha virt. eigenvalues -- 6.16916 6.30322 6.32102 6.37350 6.39649 Alpha virt. eigenvalues -- 6.41227 6.42406 6.44694 6.47682 6.47858 Alpha virt. eigenvalues -- 6.52396 6.53548 6.55346 6.57538 6.61514 Alpha virt. eigenvalues -- 6.64596 6.68124 6.68676 6.71599 6.75021 Alpha virt. eigenvalues -- 6.75402 6.77812 6.83421 6.85506 6.91424 Alpha virt. eigenvalues -- 6.93984 6.95062 6.96046 6.98448 6.99716 Alpha virt. eigenvalues -- 7.01504 7.02945 7.04672 7.06150 7.08505 Alpha virt. eigenvalues -- 7.10402 7.13220 7.15750 7.19599 7.24574 Alpha virt. eigenvalues -- 7.29204 7.33235 7.36481 7.42091 7.45067 Alpha virt. eigenvalues -- 7.48807 7.67939 7.72594 7.74580 7.78845 Alpha virt. eigenvalues -- 7.83993 7.87011 8.23158 8.28041 8.38977 Alpha virt. eigenvalues -- 8.44292 15.16330 15.55933 15.64418 15.94270 Alpha virt. eigenvalues -- 16.64252 17.16005 17.75358 18.39931 19.38935 Beta occ. eigenvalues -- -19.33069 -19.32780 -19.30410 -19.28829 -10.35732 Beta occ. eigenvalues -- -10.34593 -10.30423 -10.29896 -10.28666 -1.25265 Beta occ. eigenvalues -- -1.22364 -1.03701 -1.00233 -0.88877 -0.85541 Beta occ. eigenvalues -- -0.79266 -0.71674 -0.68578 -0.62824 -0.62116 Beta occ. eigenvalues -- -0.58753 -0.57376 -0.57093 -0.53390 -0.52048 Beta occ. eigenvalues -- -0.50419 -0.49578 -0.48916 -0.47880 -0.46645 Beta occ. eigenvalues -- -0.45367 -0.43462 -0.40486 -0.38596 -0.36745 Beta occ. eigenvalues -- -0.34650 Beta virt. eigenvalues -- -0.01235 0.02618 0.03389 0.04039 0.04144 Beta virt. eigenvalues -- 0.05333 0.05464 0.05795 0.05937 0.07096 Beta virt. eigenvalues -- 0.07846 0.08014 0.09105 0.10254 0.10824 Beta virt. eigenvalues -- 0.11118 0.11336 0.11645 0.12112 0.12467 Beta virt. eigenvalues -- 0.12886 0.13254 0.13977 0.14297 0.14718 Beta virt. eigenvalues -- 0.15100 0.15771 0.15896 0.16244 0.16887 Beta virt. eigenvalues -- 0.17475 0.17848 0.19088 0.19340 0.20289 Beta virt. eigenvalues -- 0.20758 0.21153 0.21867 0.22166 0.22651 Beta virt. eigenvalues -- 0.23054 0.23370 0.24413 0.24903 0.25201 Beta virt. eigenvalues -- 0.25932 0.26177 0.26498 0.27306 0.27807 Beta virt. eigenvalues -- 0.28009 0.28446 0.29267 0.30064 0.30466 Beta virt. eigenvalues -- 0.30793 0.31207 0.31617 0.32173 0.32500 Beta virt. eigenvalues -- 0.32896 0.33092 0.33603 0.34598 0.34785 Beta virt. eigenvalues -- 0.35651 0.36225 0.36882 0.37310 0.37990 Beta virt. eigenvalues -- 0.38116 0.38430 0.38583 0.39437 0.39886 Beta virt. eigenvalues -- 0.40693 0.40784 0.41056 0.41794 0.42242 Beta virt. eigenvalues -- 0.42804 0.43174 0.43235 0.43812 0.44163 Beta virt. eigenvalues -- 0.44852 0.45538 0.45970 0.46443 0.46699 Beta virt. eigenvalues -- 0.47081 0.47591 0.48068 0.48826 0.49408 Beta virt. eigenvalues -- 0.49844 0.50737 0.51000 0.51220 0.51552 Beta virt. eigenvalues -- 0.51834 0.53222 0.53757 0.54305 0.54957 Beta virt. eigenvalues -- 0.55354 0.56305 0.56620 0.56801 0.57201 Beta virt. eigenvalues -- 0.57917 0.58043 0.58771 0.59757 0.60067 Beta virt. eigenvalues -- 0.60494 0.61165 0.62616 0.63256 0.63857 Beta virt. eigenvalues -- 0.64472 0.64737 0.66267 0.67309 0.67439 Beta virt. eigenvalues -- 0.67909 0.69735 0.70177 0.71588 0.73105 Beta virt. eigenvalues -- 0.73711 0.74281 0.74344 0.74675 0.75492 Beta virt. eigenvalues -- 0.76898 0.77433 0.78438 0.78588 0.78904 Beta virt. eigenvalues -- 0.79207 0.80339 0.80718 0.81513 0.81967 Beta virt. eigenvalues -- 0.82492 0.83425 0.84622 0.84976 0.85307 Beta virt. eigenvalues -- 0.85985 0.86942 0.87285 0.88256 0.89244 Beta virt. eigenvalues -- 0.89655 0.89802 0.90554 0.91436 0.91835 Beta virt. eigenvalues -- 0.92167 0.92554 0.93564 0.93673 0.94952 Beta virt. eigenvalues -- 0.95749 0.95945 0.96877 0.97255 0.97584 Beta virt. eigenvalues -- 0.98898 0.99685 1.00249 1.01077 1.02027 Beta virt. eigenvalues -- 1.02433 1.03210 1.03951 1.04899 1.05175 Beta virt. eigenvalues -- 1.05767 1.06181 1.06515 1.07243 1.08177 Beta virt. eigenvalues -- 1.08437 1.09551 1.09640 1.10208 1.10747 Beta virt. eigenvalues -- 1.11501 1.11660 1.12226 1.13123 1.13987 Beta virt. eigenvalues -- 1.14683 1.15877 1.16719 1.17210 1.17512 Beta virt. eigenvalues -- 1.18473 1.18658 1.19474 1.20522 1.21401 Beta virt. eigenvalues -- 1.21913 1.22384 1.23390 1.23531 1.24468 Beta virt. eigenvalues -- 1.25151 1.26273 1.26501 1.27259 1.28828 Beta virt. eigenvalues -- 1.29327 1.30225 1.30951 1.32386 1.33748 Beta virt. eigenvalues -- 1.33926 1.34767 1.35383 1.36032 1.37208 Beta virt. eigenvalues -- 1.38290 1.38800 1.38996 1.39561 1.39957 Beta virt. eigenvalues -- 1.41275 1.42293 1.43083 1.43957 1.44578 Beta virt. eigenvalues -- 1.45693 1.46549 1.47618 1.48109 1.49060 Beta virt. eigenvalues -- 1.49296 1.49694 1.50687 1.51011 1.52152 Beta virt. eigenvalues -- 1.53360 1.53908 1.55003 1.55106 1.56037 Beta virt. eigenvalues -- 1.56831 1.57089 1.57636 1.58624 1.59321 Beta virt. eigenvalues -- 1.59993 1.60979 1.61664 1.61834 1.63218 Beta virt. eigenvalues -- 1.64023 1.64947 1.66033 1.66373 1.66810 Beta virt. eigenvalues -- 1.67607 1.68284 1.69317 1.70265 1.71485 Beta virt. eigenvalues -- 1.72281 1.72945 1.73901 1.75019 1.76074 Beta virt. eigenvalues -- 1.76790 1.77207 1.78361 1.79101 1.80047 Beta virt. eigenvalues -- 1.80812 1.81509 1.82808 1.83101 1.84430 Beta virt. eigenvalues -- 1.85166 1.85749 1.86331 1.87182 1.87969 Beta virt. eigenvalues -- 1.88874 1.89693 1.90347 1.91630 1.92604 Beta virt. eigenvalues -- 1.94244 1.94807 1.96506 1.98082 1.98220 Beta virt. eigenvalues -- 2.00489 2.01582 2.02192 2.03256 2.04007 Beta virt. eigenvalues -- 2.05120 2.06454 2.07775 2.08478 2.10035 Beta virt. eigenvalues -- 2.10414 2.11381 2.12286 2.12766 2.13889 Beta virt. eigenvalues -- 2.14487 2.16340 2.17578 2.18785 2.19962 Beta virt. eigenvalues -- 2.21652 2.22113 2.23138 2.24161 2.24941 Beta virt. eigenvalues -- 2.25686 2.26990 2.27753 2.29287 2.29787 Beta virt. eigenvalues -- 2.31654 2.33381 2.34102 2.35362 2.36544 Beta virt. eigenvalues -- 2.37579 2.38394 2.40761 2.42160 2.42381 Beta virt. eigenvalues -- 2.46130 2.46390 2.49742 2.51252 2.52571 Beta virt. eigenvalues -- 2.53913 2.55416 2.56492 2.57446 2.58952 Beta virt. eigenvalues -- 2.60731 2.61663 2.64074 2.65466 2.66879 Beta virt. eigenvalues -- 2.70059 2.70756 2.72459 2.73019 2.74720 Beta virt. eigenvalues -- 2.75338 2.76346 2.80438 2.81233 2.84689 Beta virt. eigenvalues -- 2.85832 2.88576 2.88988 2.91665 2.92149 Beta virt. eigenvalues -- 2.93581 2.95964 2.97794 3.00152 3.00573 Beta virt. eigenvalues -- 3.02516 3.03790 3.05028 3.07420 3.08938 Beta virt. eigenvalues -- 3.11637 3.12904 3.14185 3.16315 3.19477 Beta virt. eigenvalues -- 3.20352 3.21895 3.22882 3.24388 3.25569 Beta virt. eigenvalues -- 3.25829 3.27669 3.29538 3.30993 3.32726 Beta virt. eigenvalues -- 3.32975 3.34972 3.36216 3.37542 3.39027 Beta virt. eigenvalues -- 3.40114 3.42519 3.44355 3.45428 3.46675 Beta virt. eigenvalues -- 3.47130 3.48936 3.49495 3.50140 3.51779 Beta virt. eigenvalues -- 3.54004 3.54611 3.55962 3.56991 3.59463 Beta virt. eigenvalues -- 3.61089 3.61312 3.62774 3.63188 3.65728 Beta virt. eigenvalues -- 3.66798 3.68396 3.69137 3.69529 3.72368 Beta virt. eigenvalues -- 3.73140 3.74484 3.74630 3.76479 3.78943 Beta virt. eigenvalues -- 3.80469 3.80775 3.82462 3.83029 3.84844 Beta virt. eigenvalues -- 3.86097 3.88265 3.89376 3.90140 3.92054 Beta virt. eigenvalues -- 3.92385 3.94706 3.96378 3.97807 3.98713 Beta virt. eigenvalues -- 3.99621 4.01163 4.02745 4.02893 4.04077 Beta virt. eigenvalues -- 4.06669 4.07913 4.08337 4.09324 4.10687 Beta virt. eigenvalues -- 4.12353 4.14569 4.14717 4.16847 4.18024 Beta virt. eigenvalues -- 4.19026 4.19339 4.21947 4.22763 4.23453 Beta virt. eigenvalues -- 4.24997 4.27785 4.28521 4.29480 4.30698 Beta virt. eigenvalues -- 4.31659 4.34105 4.37153 4.37839 4.39212 Beta virt. eigenvalues -- 4.40368 4.42712 4.43175 4.44709 4.45471 Beta virt. eigenvalues -- 4.46683 4.47449 4.48839 4.51741 4.52320 Beta virt. eigenvalues -- 4.53536 4.54713 4.55666 4.58093 4.59513 Beta virt. eigenvalues -- 4.60647 4.62740 4.63371 4.65276 4.66141 Beta virt. eigenvalues -- 4.67600 4.68956 4.72304 4.74168 4.75926 Beta virt. eigenvalues -- 4.77626 4.80113 4.80241 4.83403 4.84702 Beta virt. eigenvalues -- 4.86985 4.88158 4.89503 4.91801 4.92338 Beta virt. eigenvalues -- 4.95048 4.95513 4.96873 4.98282 4.99972 Beta virt. eigenvalues -- 5.02150 5.02885 5.04459 5.06504 5.07260 Beta virt. eigenvalues -- 5.08204 5.10158 5.11808 5.12853 5.13800 Beta virt. eigenvalues -- 5.14994 5.17711 5.19338 5.20342 5.22407 Beta virt. eigenvalues -- 5.24151 5.25376 5.26014 5.28786 5.30921 Beta virt. eigenvalues -- 5.31258 5.34661 5.35263 5.35887 5.38990 Beta virt. eigenvalues -- 5.40923 5.43747 5.45292 5.48685 5.53340 Beta virt. eigenvalues -- 5.53950 5.55424 5.60969 5.61937 5.66744 Beta virt. eigenvalues -- 5.67117 5.71060 5.77251 5.79647 5.83625 Beta virt. eigenvalues -- 5.85839 5.90343 5.91573 5.93259 5.95630 Beta virt. eigenvalues -- 5.97726 6.00883 6.03662 6.04651 6.05858 Beta virt. eigenvalues -- 6.15257 6.16945 6.30366 6.32200 6.37702 Beta virt. eigenvalues -- 6.39746 6.41258 6.42463 6.44800 6.47813 Beta virt. eigenvalues -- 6.47940 6.52496 6.53685 6.55418 6.57617 Beta virt. eigenvalues -- 6.61552 6.64701 6.68152 6.68772 6.71723 Beta virt. eigenvalues -- 6.75157 6.75562 6.77865 6.83462 6.85525 Beta virt. eigenvalues -- 6.91455 6.94037 6.95083 6.96151 6.98586 Beta virt. eigenvalues -- 6.99840 7.01624 7.03024 7.04786 7.06218 Beta virt. eigenvalues -- 7.08592 7.10490 7.13239 7.15787 7.19653 Beta virt. eigenvalues -- 7.24595 7.29354 7.33255 7.36740 7.42266 Beta virt. eigenvalues -- 7.45160 7.48878 7.67982 7.72661 7.74780 Beta virt. eigenvalues -- 7.78933 7.84113 7.87075 8.23237 8.28082 Beta virt. eigenvalues -- 8.39023 8.44349 15.16415 15.55989 15.64516 Beta virt. eigenvalues -- 15.94306 16.65671 17.16037 17.75371 18.40030 Beta virt. eigenvalues -- 19.39379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355211 0.420639 -0.009217 -0.006911 -0.013458 -0.004562 2 C 0.420639 6.154229 0.323708 0.470727 -0.233620 -0.165687 3 H -0.009217 0.323708 0.422617 -0.032448 0.011939 0.009912 4 H -0.006911 0.470727 -0.032448 0.442042 -0.071721 -0.043970 5 C -0.013458 -0.233620 0.011939 -0.071721 5.788226 0.393658 6 H -0.004562 -0.165687 0.009912 -0.043970 0.393658 0.651130 7 C 0.017115 0.161474 -0.072774 0.012185 -0.268729 -0.127336 8 H -0.011265 -0.025179 0.003113 0.005416 0.002224 -0.054092 9 C -0.007729 -0.017771 -0.001914 0.011143 0.040122 0.023630 10 H 0.000108 -0.027838 0.012801 -0.003587 0.028832 0.008565 11 C 0.001172 0.006741 0.005246 -0.002486 -0.031267 0.003837 12 H 0.000222 0.002017 0.000589 -0.000464 -0.000707 0.000404 13 H 0.000147 0.001022 0.000273 -0.000226 0.000213 0.001335 14 H -0.000067 0.000935 0.000056 0.000101 -0.002686 -0.000241 15 O -0.006347 0.058666 0.022079 0.032328 -0.100990 -0.170834 16 O 0.001578 -0.023080 -0.004921 -0.002363 -0.031851 0.000480 17 H 0.000793 0.009199 -0.001166 0.000619 -0.011868 -0.011546 18 O 0.000497 -0.004223 0.006642 -0.002301 0.032664 0.011853 19 O -0.000253 0.002084 -0.001810 0.001279 0.104131 -0.007180 20 H 0.000119 -0.000483 -0.000247 0.000143 -0.020391 -0.004198 7 8 9 10 11 12 1 H 0.017115 -0.011265 -0.007729 0.000108 0.001172 0.000222 2 C 0.161474 -0.025179 -0.017771 -0.027838 0.006741 0.002017 3 H -0.072774 0.003113 -0.001914 0.012801 0.005246 0.000589 4 H 0.012185 0.005416 0.011143 -0.003587 -0.002486 -0.000464 5 C -0.268729 0.002224 0.040122 0.028832 -0.031267 -0.000707 6 H -0.127336 -0.054092 0.023630 0.008565 0.003837 0.000404 7 C 6.621469 0.107225 -0.320293 -0.071807 -0.060517 0.004530 8 H 0.107225 0.744939 -0.173781 0.024600 -0.050405 -0.020908 9 C -0.320293 -0.173781 7.248677 0.103200 -0.331470 -0.058253 10 H -0.071807 0.024600 0.103200 0.551562 -0.086345 -0.010896 11 C -0.060517 -0.050405 -0.331470 -0.086345 6.241572 0.436606 12 H 0.004530 -0.020908 -0.058253 -0.010896 0.436606 0.365819 13 H -0.027109 -0.024504 -0.027773 -0.004116 0.415446 0.019851 14 H 0.011978 0.002822 -0.003604 -0.019460 0.395264 0.000591 15 O 0.023107 0.013402 0.015029 -0.009609 -0.003845 -0.000751 16 O 0.010587 -0.005171 -0.012000 0.002690 -0.001910 -0.000010 17 H 0.003178 -0.002042 0.008308 -0.003044 0.002652 0.000011 18 O -0.407575 0.017882 0.016611 0.011426 0.022688 0.000086 19 O -0.125474 0.012379 -0.023976 -0.000902 -0.014631 -0.001203 20 H 0.003532 -0.004333 0.027842 0.003085 0.002701 0.000148 13 14 15 16 17 18 1 H 0.000147 -0.000067 -0.006347 0.001578 0.000793 0.000497 2 C 0.001022 0.000935 0.058666 -0.023080 0.009199 -0.004223 3 H 0.000273 0.000056 0.022079 -0.004921 -0.001166 0.006642 4 H -0.000226 0.000101 0.032328 -0.002363 0.000619 -0.002301 5 C 0.000213 -0.002686 -0.100990 -0.031851 -0.011868 0.032664 6 H 0.001335 -0.000241 -0.170834 0.000480 -0.011546 0.011853 7 C -0.027109 0.011978 0.023107 0.010587 0.003178 -0.407575 8 H -0.024504 0.002822 0.013402 -0.005171 -0.002042 0.017882 9 C -0.027773 -0.003604 0.015029 -0.012000 0.008308 0.016611 10 H -0.004116 -0.019460 -0.009609 0.002690 -0.003044 0.011426 11 C 0.415446 0.395264 -0.003845 -0.001910 0.002652 0.022688 12 H 0.019851 0.000591 -0.000751 -0.000010 0.000011 0.000086 13 H 0.351155 -0.010302 -0.000893 0.000046 0.000585 0.001886 14 H -0.010302 0.376651 0.000629 -0.000145 0.000008 0.003002 15 O -0.000893 0.000629 8.802126 -0.240695 0.034963 0.023748 16 O 0.000046 -0.000145 -0.240695 8.651133 0.147936 0.005366 17 H 0.000585 0.000008 0.034963 0.147936 0.528530 0.012113 18 O 0.001886 0.003002 0.023748 0.005366 0.012113 8.946822 19 O 0.001107 0.000683 -0.000783 -0.049913 -0.019969 -0.256165 20 H 0.000929 -0.000919 0.000601 0.002632 0.004656 0.058071 19 20 1 H -0.000253 0.000119 2 C 0.002084 -0.000483 3 H -0.001810 -0.000247 4 H 0.001279 0.000143 5 C 0.104131 -0.020391 6 H -0.007180 -0.004198 7 C -0.125474 0.003532 8 H 0.012379 -0.004333 9 C -0.023976 0.027842 10 H -0.000902 0.003085 11 C -0.014631 0.002701 12 H -0.001203 0.000148 13 H 0.001107 0.000929 14 H 0.000683 -0.000919 15 O -0.000783 0.000601 16 O -0.049913 0.002632 17 H -0.019969 0.004656 18 O -0.256165 0.058071 19 O 8.519667 0.168937 20 H 0.168937 0.591168 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000805 0.002402 -0.000480 -0.000776 0.000870 -0.001302 2 C 0.002402 0.016184 0.003404 -0.006758 -0.001676 -0.003728 3 H -0.000480 0.003404 -0.000263 -0.001900 0.002160 -0.001022 4 H -0.000776 -0.006758 -0.001900 0.010019 -0.001929 0.002328 5 C 0.000870 -0.001676 0.002160 -0.001929 -0.000029 0.010351 6 H -0.001302 -0.003728 -0.001022 0.002328 0.010351 0.005141 7 C 0.000713 0.010855 0.002255 -0.005929 -0.020104 -0.015344 8 H -0.000179 0.000103 -0.001187 -0.000123 -0.010224 -0.002816 9 C -0.000323 -0.007307 0.001503 0.006433 0.016088 0.008246 10 H -0.000126 -0.004171 -0.003745 0.000522 0.006201 0.000101 11 C -0.000200 0.000850 0.000133 -0.000690 -0.003463 -0.000219 12 H -0.000189 0.000012 0.000572 -0.000109 0.000110 0.000130 13 H 0.000072 0.000025 -0.000059 -0.000050 0.000097 -0.000011 14 H -0.000013 -0.000018 -0.000120 0.000010 -0.000421 -0.000059 15 O -0.000368 -0.001416 -0.001730 0.001374 -0.000056 -0.001731 16 O 0.000027 0.000114 0.000147 -0.000124 -0.000560 -0.000103 17 H 0.000012 -0.000009 0.000011 -0.000032 -0.000062 -0.000224 18 O -0.000061 -0.002101 -0.000719 0.000450 0.007460 0.002022 19 O -0.000046 -0.000078 -0.000005 -0.000003 -0.000982 -0.001196 20 H 0.000000 0.000261 0.000074 -0.000008 0.000419 0.000246 7 8 9 10 11 12 1 H 0.000713 -0.000179 -0.000323 -0.000126 -0.000200 -0.000189 2 C 0.010855 0.000103 -0.007307 -0.004171 0.000850 0.000012 3 H 0.002255 -0.001187 0.001503 -0.003745 0.000133 0.000572 4 H -0.005929 -0.000123 0.006433 0.000522 -0.000690 -0.000109 5 C -0.020104 -0.010224 0.016088 0.006201 -0.003463 0.000110 6 H -0.015344 -0.002816 0.008246 0.000101 -0.000219 0.000130 7 C 0.014494 0.033323 -0.067761 0.004802 0.029285 0.007401 8 H 0.033323 0.035085 -0.039599 0.004402 -0.000336 -0.000377 9 C -0.067761 -0.039599 1.298723 -0.035731 -0.104266 -0.026767 10 H 0.004802 0.004402 -0.035731 -0.063150 0.001469 -0.001400 11 C 0.029285 -0.000336 -0.104266 0.001469 -0.027630 0.025817 12 H 0.007401 -0.000377 -0.026767 -0.001400 0.025817 0.044237 13 H -0.003486 -0.002828 -0.005819 -0.000139 0.008598 -0.001733 14 H 0.000487 0.000424 0.003221 0.000200 0.005089 -0.003290 15 O -0.001277 0.001584 -0.002574 0.000622 0.000014 -0.000082 16 O 0.001315 -0.000077 0.000379 -0.000238 0.000070 0.000004 17 H 0.000470 0.000023 0.000801 0.000070 -0.000029 0.000006 18 O -0.031463 -0.004265 -0.010244 0.000111 -0.000931 -0.000785 19 O 0.004828 0.001649 -0.001363 -0.000287 -0.000979 0.000138 20 H -0.001922 -0.000946 0.010323 -0.000206 -0.000314 0.000260 13 14 15 16 17 18 1 H 0.000072 -0.000013 -0.000368 0.000027 0.000012 -0.000061 2 C 0.000025 -0.000018 -0.001416 0.000114 -0.000009 -0.002101 3 H -0.000059 -0.000120 -0.001730 0.000147 0.000011 -0.000719 4 H -0.000050 0.000010 0.001374 -0.000124 -0.000032 0.000450 5 C 0.000097 -0.000421 -0.000056 -0.000560 -0.000062 0.007460 6 H -0.000011 -0.000059 -0.001731 -0.000103 -0.000224 0.002022 7 C -0.003486 0.000487 -0.001277 0.001315 0.000470 -0.031463 8 H -0.002828 0.000424 0.001584 -0.000077 0.000023 -0.004265 9 C -0.005819 0.003221 -0.002574 0.000379 0.000801 -0.010244 10 H -0.000139 0.000200 0.000622 -0.000238 0.000070 0.000111 11 C 0.008598 0.005089 0.000014 0.000070 -0.000029 -0.000931 12 H -0.001733 -0.003290 -0.000082 0.000004 0.000006 -0.000785 13 H 0.011897 0.001548 -0.000102 0.000005 -0.000022 0.002592 14 H 0.001548 0.006598 0.000052 0.000008 -0.000003 -0.000160 15 O -0.000102 0.000052 0.004927 -0.000023 0.000066 0.000266 16 O 0.000005 0.000008 -0.000023 0.000051 -0.000078 -0.000275 17 H -0.000022 -0.000003 0.000066 -0.000078 -0.000168 -0.000394 18 O 0.002592 -0.000160 0.000266 -0.000275 -0.000394 0.079355 19 O -0.000879 0.000053 0.000424 -0.000189 0.000406 0.001585 20 H 0.000007 -0.000159 -0.000279 0.000018 0.000092 -0.001107 19 20 1 H -0.000046 0.000000 2 C -0.000078 0.000261 3 H -0.000005 0.000074 4 H -0.000003 -0.000008 5 C -0.000982 0.000419 6 H -0.001196 0.000246 7 C 0.004828 -0.001922 8 H 0.001649 -0.000946 9 C -0.001363 0.010323 10 H -0.000287 -0.000206 11 C -0.000979 -0.000314 12 H 0.000138 0.000260 13 H -0.000879 0.000007 14 H 0.000053 -0.000159 15 O 0.000424 -0.000279 16 O -0.000189 0.000018 17 H 0.000406 0.000092 18 O 0.001585 -0.001107 19 O 0.003176 0.003942 20 H 0.003942 -0.005534 Mulliken charges and spin densities: 1 2 1 H 0.262207 -0.000772 2 C -1.113562 0.006948 3 H 0.305523 -0.000971 4 H 0.190494 0.002706 5 C 0.385279 0.004251 6 H 0.484840 0.000808 7 C 0.505233 -0.037055 8 H 0.437678 0.013635 9 C -0.515997 1.043963 10 H 0.490735 -0.090692 11 C -0.951049 -0.067733 12 H 0.262319 0.043954 13 H 0.300928 0.009715 14 H 0.244702 0.013446 15 O -0.491931 -0.000308 16 O -0.450390 0.000472 17 H 0.296084 0.000936 18 O -0.501091 0.041336 19 O -0.308008 0.010194 20 H 0.166005 0.005168 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.355337 0.007910 5 C 0.870119 0.005059 7 C 0.942911 -0.023421 9 C -0.025262 0.953271 11 C -0.143099 -0.000618 15 O -0.491931 -0.000308 16 O -0.154307 0.001409 18 O -0.501091 0.041336 19 O -0.142003 0.015361 APT charges: 1 1 H -0.001293 2 C 0.006185 3 H 0.007926 4 H 0.002807 5 C 0.388909 6 H -0.025859 7 C 0.369908 8 H -0.026515 9 C -0.048313 10 H 0.035026 11 C 0.025561 12 H -0.003596 13 H 0.008242 14 H -0.004910 15 O -0.339335 16 O -0.318268 17 H 0.320157 18 O -0.313108 19 O -0.327382 20 H 0.243856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.015625 5 C 0.363050 7 C 0.343393 9 C -0.013287 11 C 0.025297 15 O -0.339335 16 O 0.001890 18 O -0.313108 19 O -0.083525 Electronic spatial extent (au): = 1303.8000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5588 Y= 1.7965 Z= 0.0030 Tot= 3.9866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0608 YY= -53.0226 ZZ= -55.5306 XY= 2.8640 XZ= 5.2117 YZ= 4.1839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8561 YY= 2.1820 ZZ= -0.3259 XY= 2.8640 XZ= 5.2117 YZ= 4.1839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1319 YYY= -16.5921 ZZZ= -0.9796 XYY= 0.7014 XXY= 0.0873 XXZ= 3.5876 XZZ= -0.6587 YZZ= -1.9338 YYZ= -6.0726 XYZ= -3.5443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.6314 YYYY= -573.3818 ZZZZ= -203.5524 XXXY= 22.8652 XXXZ= 10.3902 YYYX= 3.6531 YYYZ= 14.7643 ZZZX= -2.1049 ZZZY= 2.7956 XXYY= -230.8619 XXZZ= -180.8003 YYZZ= -128.8716 XXYZ= 1.1162 YYXZ= 1.9929 ZZXY= -1.0257 N-N= 5.120869666524D+02 E-N=-2.191349668652D+03 KE= 4.949981982977D+02 Exact polarizability: 88.212 -2.297 88.240 1.313 2.823 72.933 Approx polarizability: 85.037 -3.705 93.165 -0.691 2.936 85.515 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.38435 -0.13715 -0.12821 2 C(13) 0.00359 4.04141 1.44208 1.34807 3 H(1) 0.00069 3.09451 1.10420 1.03222 4 H(1) 0.00055 2.46220 0.87857 0.82130 5 C(13) 0.00012 0.13171 0.04700 0.04393 6 H(1) 0.00042 1.88939 0.67418 0.63023 7 C(13) -0.02323 -26.11945 -9.32007 -8.71251 8 H(1) 0.01135 50.72973 18.10163 16.92162 9 C(13) 0.02847 32.00791 11.42122 10.67669 10 H(1) -0.01384 -61.87689 -22.07921 -20.63991 11 C(13) -0.02601 -29.23969 -10.43345 -9.75331 12 H(1) 0.03021 135.01872 48.17804 45.03740 13 H(1) 0.00994 44.45074 15.86113 14.82717 14 H(1) 0.00529 23.62634 8.43047 7.88090 15 O(17) 0.00007 -0.04314 -0.01539 -0.01439 16 O(17) 0.00003 -0.02083 -0.00743 -0.00695 17 H(1) 0.00001 0.04441 0.01585 0.01481 18 O(17) 0.05107 -30.95834 -11.04671 -10.32659 19 O(17) 0.00377 -2.28361 -0.81485 -0.76173 20 H(1) -0.00048 -2.14274 -0.76458 -0.71474 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000480 -0.000241 -0.000239 2 Atom 0.004888 -0.004648 -0.000239 3 Atom 0.004492 0.001428 -0.005921 4 Atom 0.002964 -0.001162 -0.001801 5 Atom 0.009053 -0.004872 -0.004181 6 Atom 0.003340 -0.002814 -0.000526 7 Atom -0.004181 -0.010146 0.014327 8 Atom -0.008595 -0.006108 0.014703 9 Atom -0.549737 1.023883 -0.474146 10 Atom -0.044859 0.003950 0.040910 11 Atom 0.006919 0.010390 -0.017309 12 Atom 0.010123 -0.001130 -0.008993 13 Atom 0.010411 -0.007975 -0.002436 14 Atom 0.012325 -0.008013 -0.004312 15 Atom 0.010947 -0.005586 -0.005361 16 Atom 0.003020 -0.000897 -0.002124 17 Atom 0.003330 -0.000103 -0.003227 18 Atom -0.116173 0.055786 0.060386 19 Atom -0.013663 -0.007278 0.020941 20 Atom -0.008661 0.018273 -0.009612 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003651 0.003148 0.003190 2 Atom 0.005499 0.008302 0.002703 3 Atom 0.008784 0.001345 -0.000898 4 Atom 0.002421 0.000815 0.000419 5 Atom -0.000805 0.007978 -0.000330 6 Atom -0.000375 0.004020 -0.000383 7 Atom -0.000233 0.010534 -0.010567 8 Atom -0.000677 0.007263 0.001650 9 Atom 0.053634 0.010857 0.342807 10 Atom 0.015237 -0.056128 -0.008644 11 Atom -0.002255 -0.002195 0.005650 12 Atom -0.009921 -0.003915 0.003538 13 Atom 0.005833 -0.008940 -0.002699 14 Atom 0.000616 0.009388 -0.000932 15 Atom 0.001686 0.005696 0.002562 16 Atom -0.002049 -0.000414 0.000037 17 Atom -0.004684 0.000093 -0.000256 18 Atom -0.015529 0.020865 -0.160560 19 Atom -0.005886 0.021091 -0.014991 20 Atom -0.002704 0.003146 -0.003708 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.941 -0.693 -0.648 -0.4736 0.8173 -0.3283 1 H(1) Bbb -0.0030 -1.625 -0.580 -0.542 -0.6322 -0.0560 0.7728 Bcc 0.0067 3.566 1.272 1.190 0.6132 0.5735 0.5432 Baa -0.0076 -1.017 -0.363 -0.339 -0.5741 0.7238 0.3828 2 C(13) Bbb -0.0055 -0.737 -0.263 -0.246 -0.2724 -0.6097 0.7444 Bcc 0.0131 1.754 0.626 0.585 0.7721 0.3231 0.5472 Baa -0.0075 -4.000 -1.427 -1.334 -0.4693 0.5327 0.7042 3 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 0.4382 -0.5519 0.7095 Bcc 0.0119 6.343 2.263 2.116 0.7666 0.6416 0.0256 Baa -0.0023 -1.219 -0.435 -0.407 -0.4023 0.9089 -0.1098 4 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 -0.1822 0.0381 0.9825 Bcc 0.0042 2.252 0.804 0.751 0.8972 0.4152 0.1503 Baa -0.0079 -1.064 -0.380 -0.355 -0.4257 -0.0142 0.9047 5 C(13) Bbb -0.0049 -0.659 -0.235 -0.220 0.0383 0.9987 0.0337 Bcc 0.0128 1.723 0.615 0.575 0.9041 -0.0490 0.4246 Baa -0.0031 -1.660 -0.592 -0.554 -0.4618 0.4214 0.7805 6 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.2708 0.9049 -0.3283 Bcc 0.0059 3.147 1.123 1.050 0.8446 -0.0598 0.5320 Baa -0.0155 -2.080 -0.742 -0.694 -0.3785 0.8223 0.4250 7 C(13) Bbb -0.0066 -0.883 -0.315 -0.294 0.8535 0.4877 -0.1835 Bcc 0.0221 2.963 1.057 0.988 0.3582 -0.2933 0.8864 Baa -0.0109 -5.832 -2.081 -1.945 0.9332 0.2265 -0.2790 8 H(1) Bbb -0.0059 -3.167 -1.130 -1.057 -0.2345 0.9721 0.0048 Bcc 0.0169 8.999 3.211 3.002 0.2723 0.0609 0.9603 Baa -0.5518 -74.043 -26.421 -24.698 0.9625 -0.0885 0.2562 9 C(13) Bbb -0.5486 -73.622 -26.270 -24.558 -0.2691 -0.1964 0.9429 Bcc 1.1004 147.665 52.691 49.256 0.0331 0.9765 0.2128 Baa -0.0739 -39.416 -14.065 -13.148 0.8948 -0.1277 0.4279 10 H(1) Bbb 0.0021 1.112 0.397 0.371 0.0207 0.9691 0.2457 Bcc 0.0718 38.305 13.668 12.777 -0.4461 -0.2110 0.8698 Baa -0.0185 -2.487 -0.887 -0.830 0.0680 -0.1862 0.9802 11 C(13) Bbb 0.0058 0.781 0.279 0.260 0.9053 0.4245 0.0178 Bcc 0.0127 1.706 0.609 0.569 -0.4194 0.8861 0.1974 Baa -0.0104 -5.523 -1.971 -1.842 0.0104 -0.3483 0.9373 12 H(1) Bbb -0.0066 -3.511 -1.253 -1.171 0.5380 0.7921 0.2884 Bcc 0.0169 9.034 3.224 3.014 0.8429 -0.5013 -0.1957 Baa -0.0097 -5.161 -1.841 -1.721 -0.2663 0.9634 0.0303 13 H(1) Bbb -0.0070 -3.733 -1.332 -1.245 0.4307 0.0909 0.8979 Bcc 0.0167 8.894 3.174 2.967 0.8623 0.2522 -0.4391 Baa -0.0094 -5.020 -1.791 -1.675 -0.3258 0.6203 0.7135 14 H(1) Bbb -0.0071 -3.811 -1.360 -1.271 0.2492 0.7843 -0.5681 Bcc 0.0166 8.831 3.151 2.946 0.9120 0.0073 0.4101 Baa -0.0085 0.618 0.221 0.206 -0.1812 -0.5825 0.7924 15 O(17) Bbb -0.0045 0.326 0.116 0.109 -0.2815 0.8027 0.5257 Bcc 0.0130 -0.944 -0.337 -0.315 0.9423 0.1278 0.3094 Baa -0.0022 0.158 0.057 0.053 0.1724 0.2459 0.9538 16 O(17) Bbb -0.0017 0.125 0.045 0.042 0.3568 0.8870 -0.2931 Bcc 0.0039 -0.284 -0.101 -0.095 0.9181 -0.3909 -0.0652 Baa -0.0035 -1.855 -0.662 -0.619 0.4723 0.6969 0.5397 17 H(1) Bbb -0.0031 -1.671 -0.596 -0.557 -0.3250 -0.4315 0.8415 Bcc 0.0066 3.525 1.258 1.176 0.8194 -0.5728 0.0227 Baa -0.1189 8.605 3.071 2.870 0.9743 -0.0994 -0.2023 18 O(17) Bbb -0.1017 7.360 2.626 2.455 0.2121 0.7078 0.6738 Bcc 0.2206 -15.965 -5.697 -5.325 0.0763 -0.6994 0.7107 Baa -0.0237 1.718 0.613 0.573 0.8881 -0.0925 -0.4502 19 O(17) Bbb -0.0130 0.943 0.337 0.315 0.2331 0.9349 0.2678 Bcc 0.0368 -2.661 -0.950 -0.888 0.3961 -0.3427 0.8518 Baa -0.0124 -6.594 -2.353 -2.199 -0.6313 0.0380 0.7746 20 H(1) Bbb -0.0067 -3.600 -1.284 -1.201 0.7674 0.1744 0.6170 Bcc 0.0191 10.193 3.637 3.400 -0.1116 0.9839 -0.1393 --------------------------------------------------------------------------------- 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 --- -6.8203 -0.0009 -0.0005 0.0003 2.4934 6.3995 Low frequencies --- 53.7266 69.4287 81.4160 Diagonal vibrational polarizability: 25.9342250 66.6060005 13.8286557 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 -- 53.7091 69.4166 81.4059 Red. masses -- 3.2800 2.6144 1.1430 Frc consts -- 0.0056 0.0074 0.0045 IR Inten -- 0.6516 1.4652 0.8485 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.05 0.19 0.02 -0.09 0.16 0.01 -0.02 0.03 2 6 0.12 -0.01 0.13 -0.04 -0.02 0.10 0.00 -0.01 0.02 3 1 0.10 0.09 0.19 -0.10 0.03 0.16 -0.02 0.01 0.03 4 1 0.13 -0.06 0.10 -0.04 0.00 0.05 0.00 -0.01 0.00 5 6 0.04 0.00 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.00 6 1 0.03 -0.10 -0.02 0.00 -0.08 -0.02 -0.01 -0.02 -0.01 7 6 0.02 0.06 0.01 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 8 1 0.03 0.10 0.00 -0.05 0.00 -0.05 -0.02 0.02 -0.03 9 6 0.05 0.05 -0.01 0.03 -0.11 -0.05 0.01 -0.02 -0.03 10 1 0.08 0.25 0.05 0.08 -0.32 -0.07 0.02 -0.10 -0.04 11 6 0.03 -0.26 -0.11 0.04 0.16 -0.09 0.01 0.03 -0.02 12 1 -0.21 -0.32 -0.17 0.20 0.32 -0.44 0.08 -0.13 0.55 13 1 0.12 -0.32 -0.13 -0.08 0.47 0.14 -0.06 -0.35 -0.40 14 1 0.15 -0.38 -0.15 0.01 -0.08 -0.03 0.02 0.58 -0.14 15 8 -0.01 0.05 -0.03 -0.03 0.06 -0.04 -0.01 0.01 -0.01 16 8 -0.10 -0.01 -0.15 -0.02 0.04 -0.14 0.00 0.01 -0.03 17 1 -0.14 0.05 -0.11 -0.01 0.04 -0.06 0.00 0.01 0.00 18 8 -0.04 0.08 0.05 -0.01 -0.02 0.06 -0.02 0.01 0.02 19 8 -0.08 0.04 0.08 0.06 -0.07 0.14 0.02 -0.02 0.06 20 1 -0.12 -0.02 0.14 0.04 -0.20 0.17 0.03 -0.06 0.05 4 5 6 A A A Frequencies -- 124.0991 195.9901 203.8389 Red. masses -- 4.1704 1.6438 1.7401 Frc consts -- 0.0378 0.0372 0.0426 IR Inten -- 6.2696 9.3128 0.9786 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.10 -0.11 -0.38 0.03 -0.21 0.44 -0.11 0.34 2 6 -0.13 0.10 -0.06 0.03 -0.01 0.02 0.03 0.01 0.07 3 1 -0.15 -0.03 -0.11 0.44 -0.06 -0.23 -0.34 0.17 0.35 4 1 -0.16 0.23 -0.04 0.06 0.00 0.50 0.02 -0.03 -0.35 5 6 0.05 0.08 0.03 0.00 -0.01 -0.01 0.01 0.01 -0.04 6 1 0.07 0.19 0.07 -0.07 -0.03 0.03 -0.04 -0.03 -0.02 7 6 0.08 -0.04 0.02 -0.01 0.00 -0.08 0.00 0.02 -0.10 8 1 0.03 -0.06 0.00 -0.01 0.02 -0.09 -0.02 0.06 -0.13 9 6 0.10 -0.10 0.00 -0.05 0.00 -0.05 -0.05 -0.08 -0.09 10 1 0.12 -0.28 -0.03 -0.12 0.01 -0.09 -0.12 -0.21 -0.15 11 6 0.10 0.01 -0.01 -0.05 -0.01 0.08 -0.04 -0.02 0.08 12 1 0.18 0.01 0.07 -0.02 0.00 0.10 0.04 -0.01 0.12 13 1 0.04 -0.01 -0.06 0.04 0.00 0.14 0.04 0.00 0.15 14 1 0.10 0.11 -0.03 -0.15 -0.03 0.14 -0.17 -0.03 0.16 15 8 0.14 0.12 0.07 0.12 0.05 0.02 0.08 0.02 -0.01 16 8 -0.21 -0.05 0.00 0.01 -0.01 -0.03 0.03 0.00 0.06 17 1 -0.33 0.11 -0.22 -0.02 0.04 -0.10 0.03 0.01 -0.02 18 8 0.15 -0.06 0.03 -0.05 0.03 -0.03 -0.01 0.04 -0.03 19 8 -0.19 -0.05 -0.07 0.01 -0.03 0.05 -0.06 0.00 0.00 20 1 -0.40 -0.08 0.22 -0.09 -0.29 0.18 -0.11 -0.07 0.07 7 8 9 A A A Frequencies -- 233.5714 237.9862 242.8089 Red. masses -- 2.2432 1.5430 4.1309 Frc consts -- 0.0721 0.0515 0.1435 IR Inten -- 6.7032 57.8710 23.5145 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.05 0.08 0.04 0.00 -0.01 -0.26 -0.07 -0.09 2 6 -0.12 0.00 -0.05 0.02 -0.01 -0.01 -0.14 -0.04 -0.04 3 1 -0.42 -0.03 0.11 0.03 0.00 -0.01 -0.16 -0.16 -0.08 4 1 -0.16 0.09 -0.36 0.03 -0.04 -0.01 -0.18 0.12 -0.01 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.04 -0.06 0.00 6 1 0.04 0.05 0.02 0.01 -0.02 -0.03 0.10 -0.01 -0.01 7 6 0.02 -0.02 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.04 8 1 0.08 -0.06 0.04 0.02 -0.03 0.06 0.08 0.05 0.00 9 6 0.02 0.18 0.03 0.00 0.05 0.04 0.07 -0.03 0.02 10 1 0.02 0.51 0.10 0.02 -0.06 0.03 0.08 0.10 0.05 11 6 0.02 0.02 0.01 -0.01 0.01 -0.05 0.08 -0.02 0.04 12 1 -0.11 -0.01 -0.01 -0.08 -0.01 -0.05 0.10 -0.01 0.03 13 1 0.09 -0.02 0.00 -0.05 -0.01 -0.09 0.09 -0.01 0.05 14 1 0.06 -0.04 0.00 0.07 0.01 -0.09 0.05 -0.02 0.05 15 8 0.09 0.01 0.02 -0.05 -0.02 -0.02 0.08 0.02 -0.03 16 8 -0.03 -0.05 -0.02 0.11 0.06 0.03 0.24 0.08 -0.10 17 1 -0.08 0.01 -0.06 0.20 -0.06 -0.19 0.30 -0.01 0.01 18 8 -0.10 -0.01 -0.05 0.04 -0.02 0.02 -0.16 0.02 0.06 19 8 0.08 -0.07 0.06 -0.08 0.00 -0.03 -0.24 0.00 0.06 20 1 0.00 -0.42 0.17 -0.48 -0.57 0.53 0.04 0.57 -0.33 10 11 12 A A A Frequencies -- 293.8494 310.2631 336.0761 Red. masses -- 3.9499 3.3286 2.9790 Frc consts -- 0.2010 0.1888 0.1982 IR Inten -- 24.6071 16.9079 3.0753 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.08 -0.16 0.01 -0.02 0.47 0.32 -0.18 2 6 0.07 0.08 0.06 -0.05 0.02 0.02 0.19 0.02 -0.15 3 1 0.19 0.23 0.06 0.01 -0.02 -0.03 0.14 -0.08 -0.16 4 1 0.09 0.02 0.21 -0.06 0.08 0.12 0.25 -0.26 -0.42 5 6 0.00 0.07 -0.10 -0.01 0.01 0.02 -0.02 0.05 0.10 6 1 0.04 0.02 -0.14 0.07 0.01 -0.03 -0.02 0.08 0.12 7 6 0.05 -0.04 -0.08 0.03 0.04 -0.02 -0.04 -0.02 0.05 8 1 0.03 -0.11 -0.04 -0.06 0.03 -0.06 -0.09 -0.08 0.06 9 6 0.02 0.07 -0.03 0.18 0.01 -0.08 0.01 -0.03 0.03 10 1 0.00 0.67 0.08 0.16 -0.34 -0.17 0.03 -0.25 -0.01 11 6 0.02 0.03 0.00 0.22 -0.05 0.14 0.01 -0.01 0.01 12 1 0.01 0.03 0.01 0.23 -0.07 0.18 0.02 -0.01 0.01 13 1 0.06 0.01 0.00 0.44 -0.04 0.26 0.00 0.00 0.02 14 1 0.00 0.03 0.01 0.02 -0.13 0.26 0.01 -0.02 0.02 15 8 -0.09 0.02 -0.11 -0.18 -0.05 -0.04 -0.01 0.11 0.10 16 8 -0.03 0.09 0.14 -0.05 0.04 0.05 -0.01 0.10 -0.04 17 1 0.01 0.04 0.21 0.01 -0.04 0.07 0.00 0.09 -0.03 18 8 0.08 -0.06 -0.04 -0.12 0.03 -0.08 -0.14 -0.08 -0.05 19 8 -0.12 -0.28 0.10 0.03 0.02 -0.03 -0.02 -0.11 0.00 20 1 0.12 0.20 -0.22 -0.08 -0.33 0.12 0.07 -0.08 -0.12 13 14 15 A A A Frequencies -- 411.8786 446.9965 521.2662 Red. masses -- 1.7140 4.0419 3.8315 Frc consts -- 0.1713 0.4758 0.6134 IR Inten -- 3.6061 0.9840 11.3229 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.08 -0.05 -0.04 0.09 -0.01 -0.02 0.15 0.10 2 6 0.00 -0.04 -0.03 -0.05 0.04 0.02 0.03 0.29 0.04 3 1 -0.01 -0.08 -0.04 -0.12 -0.07 0.01 0.04 0.40 0.09 4 1 0.01 -0.12 -0.13 -0.06 0.09 -0.06 0.02 0.38 0.15 5 6 -0.07 -0.02 0.07 -0.04 0.03 0.14 0.07 0.16 0.01 6 1 -0.12 -0.01 0.11 -0.14 0.05 0.22 0.10 0.29 0.05 7 6 -0.04 -0.02 -0.04 -0.02 0.11 -0.07 0.02 0.03 0.05 8 1 -0.15 0.03 -0.12 -0.14 0.00 -0.05 -0.04 -0.01 0.06 9 6 0.02 -0.08 -0.11 -0.01 0.20 -0.07 -0.02 -0.17 0.04 10 1 0.02 0.83 0.08 -0.05 -0.58 -0.26 -0.02 0.32 0.15 11 6 0.04 0.01 0.03 -0.03 0.00 0.00 -0.03 -0.01 0.00 12 1 0.19 0.05 0.06 -0.22 -0.08 0.05 0.13 0.06 -0.04 13 1 0.08 0.05 0.08 0.17 -0.08 0.04 -0.21 0.06 -0.04 14 1 -0.11 0.06 0.09 -0.07 -0.11 0.05 0.00 0.09 -0.04 15 8 -0.05 -0.01 0.08 -0.08 -0.08 0.15 -0.03 -0.12 0.02 16 8 0.02 0.01 -0.04 0.09 -0.08 -0.15 0.09 -0.15 -0.10 17 1 0.05 -0.04 -0.13 0.14 -0.15 -0.01 0.10 -0.16 0.06 18 8 0.07 0.02 0.03 0.17 0.06 -0.06 -0.11 -0.02 -0.05 19 8 0.00 0.04 -0.01 -0.05 -0.14 0.05 0.00 -0.02 -0.02 20 1 -0.09 -0.01 0.11 0.09 0.21 -0.14 -0.06 -0.23 0.05 16 17 18 A A A Frequencies -- 615.3834 632.1691 720.5624 Red. masses -- 3.4723 1.0938 4.1485 Frc consts -- 0.7748 0.2576 1.2691 IR Inten -- 7.5467 99.7662 4.3574 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.03 -0.10 0.01 0.01 0.00 -0.05 0.13 -0.06 2 6 -0.01 -0.10 0.01 0.00 -0.01 0.00 0.05 0.10 0.01 3 1 -0.18 -0.47 -0.06 0.01 -0.01 0.00 -0.07 -0.13 -0.03 4 1 -0.10 0.24 -0.12 0.01 -0.03 -0.01 -0.01 0.35 -0.07 5 6 0.23 -0.05 0.14 0.00 0.00 0.00 0.21 0.00 0.10 6 1 0.27 -0.14 0.07 -0.01 0.01 0.01 0.33 0.00 0.02 7 6 0.18 0.05 -0.02 -0.02 -0.01 -0.01 0.06 -0.17 -0.05 8 1 0.19 0.04 -0.01 -0.02 -0.01 -0.01 -0.06 -0.04 -0.19 9 6 -0.05 -0.12 0.02 0.00 0.02 -0.02 -0.02 0.13 -0.21 10 1 -0.18 0.15 0.01 0.01 0.02 -0.01 -0.08 -0.02 -0.29 11 6 -0.11 0.00 -0.01 0.00 0.00 0.00 -0.12 0.04 -0.03 12 1 0.00 0.06 -0.09 -0.01 -0.01 0.01 -0.26 -0.06 0.10 13 1 -0.34 0.05 -0.09 0.03 0.00 0.01 0.21 -0.06 0.05 14 1 0.01 0.08 -0.10 -0.02 -0.01 0.01 -0.35 -0.08 0.10 15 8 -0.10 0.01 0.03 0.01 0.02 0.00 -0.06 -0.02 -0.02 16 8 -0.04 0.08 0.02 0.01 -0.01 -0.04 -0.02 0.02 0.02 17 1 -0.01 0.05 0.22 -0.07 0.14 0.96 0.01 -0.03 -0.19 18 8 0.00 0.13 -0.14 0.01 -0.03 0.02 -0.05 -0.17 0.18 19 8 -0.01 -0.04 0.01 -0.02 0.02 -0.02 0.02 0.08 -0.01 20 1 -0.03 -0.16 0.03 -0.10 -0.13 0.09 -0.02 0.13 0.05 19 20 21 A A A Frequencies -- 825.3434 895.1925 934.3881 Red. masses -- 3.3862 2.3514 2.1520 Frc consts -- 1.3590 1.1102 1.1070 IR Inten -- 16.4413 11.9635 22.6132 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.02 -0.08 0.07 0.67 -0.19 0.03 -0.20 0.07 2 6 0.03 -0.05 0.02 -0.01 0.09 0.10 -0.01 -0.04 -0.04 3 1 -0.17 -0.37 -0.01 0.01 -0.39 -0.14 0.05 0.19 0.04 4 1 -0.07 0.32 -0.11 0.00 -0.04 -0.25 0.02 -0.12 0.11 5 6 0.07 0.01 0.05 -0.05 -0.01 0.13 0.02 0.03 0.00 6 1 0.07 -0.26 -0.09 -0.04 -0.32 -0.04 0.21 0.22 -0.03 7 6 -0.18 0.29 0.16 -0.04 -0.11 -0.01 -0.03 -0.10 0.16 8 1 -0.32 0.16 0.17 -0.14 -0.16 -0.02 -0.03 -0.26 0.27 9 6 -0.01 -0.02 -0.08 0.00 0.00 0.03 0.03 -0.01 -0.05 10 1 0.17 0.13 0.05 -0.01 -0.03 0.03 0.31 -0.03 0.09 11 6 -0.01 -0.01 -0.04 0.02 0.00 0.02 -0.08 0.02 -0.08 12 1 0.16 0.00 0.11 -0.02 0.00 -0.03 -0.02 -0.05 0.19 13 1 0.19 0.03 0.11 -0.03 -0.01 -0.02 0.30 0.01 0.12 14 1 -0.31 0.01 0.12 0.11 -0.01 -0.03 -0.52 -0.05 0.17 15 8 0.06 0.02 -0.12 0.03 0.04 -0.16 0.01 0.01 -0.01 16 8 0.01 -0.03 0.03 0.03 -0.08 0.03 0.00 0.00 0.00 17 1 -0.04 0.04 -0.02 -0.03 0.00 0.01 0.00 0.00 0.01 18 8 0.00 -0.05 0.06 0.04 0.03 -0.08 0.04 0.04 -0.14 19 8 0.02 -0.11 -0.06 -0.02 0.05 0.06 -0.03 0.05 0.08 20 1 0.00 -0.06 -0.04 0.01 0.02 0.01 0.01 -0.03 0.02 22 23 24 A A A Frequencies -- 966.3375 985.8600 1012.1810 Red. masses -- 2.3154 1.3874 2.8788 Frc consts -- 1.2739 0.7945 1.7377 IR Inten -- 12.9732 1.4711 8.1435 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.35 0.01 0.03 0.07 -0.01 0.05 -0.23 0.08 2 6 0.11 0.01 -0.04 -0.01 0.01 0.01 -0.05 -0.13 -0.02 3 1 -0.21 -0.09 0.09 0.02 0.00 -0.02 0.06 0.05 0.01 4 1 -0.04 0.62 0.01 0.00 -0.07 -0.01 0.01 -0.36 0.11 5 6 0.06 -0.01 -0.04 -0.01 -0.01 0.00 0.03 0.14 0.06 6 1 -0.07 -0.16 -0.01 -0.01 0.00 0.00 0.20 0.40 0.06 7 6 -0.16 -0.04 -0.05 0.03 0.02 -0.01 0.05 0.12 -0.01 8 1 -0.34 -0.18 -0.04 0.12 -0.04 0.07 -0.28 -0.01 -0.09 9 6 -0.05 0.02 0.05 0.00 0.10 0.00 0.01 -0.01 -0.05 10 1 -0.09 -0.02 0.03 -0.07 -0.05 -0.07 -0.27 0.07 -0.18 11 6 0.09 -0.02 0.03 -0.01 -0.13 -0.03 0.00 0.01 0.07 12 1 0.11 0.02 -0.07 0.72 0.13 -0.03 -0.15 0.02 -0.14 13 1 -0.07 0.01 -0.02 -0.35 0.25 0.14 -0.23 -0.05 -0.11 14 1 0.25 0.04 -0.06 -0.30 0.30 0.02 0.34 0.00 -0.11 15 8 0.01 -0.04 0.04 0.00 0.00 0.00 -0.04 0.10 -0.06 16 8 -0.03 0.06 -0.01 0.00 0.00 0.00 0.05 -0.11 0.02 17 1 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.07 18 8 0.04 -0.07 -0.09 0.00 -0.04 -0.01 0.01 -0.16 -0.06 19 8 -0.03 0.09 0.10 -0.01 0.02 0.02 -0.03 0.08 0.09 20 1 0.03 0.02 0.00 0.01 0.01 0.01 0.03 -0.01 0.00 25 26 27 A A A Frequencies -- 1028.0452 1056.9914 1122.9253 Red. masses -- 3.2354 3.8109 2.3485 Frc consts -- 2.0147 2.5086 1.7448 IR Inten -- 8.8552 2.3261 0.7424 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.38 -0.08 -0.17 -0.18 -0.05 -0.09 -0.12 -0.01 2 6 -0.04 0.07 0.06 0.09 0.02 -0.02 0.04 0.01 -0.03 3 1 0.04 -0.10 -0.07 -0.17 -0.16 0.04 -0.09 0.02 0.05 4 1 -0.01 -0.07 -0.12 -0.02 0.44 -0.07 -0.01 0.22 0.01 5 6 -0.06 -0.08 -0.07 -0.03 -0.06 -0.12 -0.08 -0.02 0.00 6 1 -0.28 -0.29 -0.02 -0.22 -0.29 -0.10 -0.18 -0.16 0.00 7 6 0.11 0.19 -0.02 0.05 0.00 -0.05 0.02 0.01 -0.01 8 1 0.49 0.08 0.20 0.42 0.01 0.10 -0.25 0.08 -0.19 9 6 0.01 -0.07 -0.01 -0.02 -0.02 0.04 0.26 0.01 -0.02 10 1 0.09 0.06 0.06 0.12 -0.01 0.11 0.54 -0.02 0.11 11 6 -0.03 0.05 -0.03 0.00 0.02 -0.06 -0.19 -0.02 0.09 12 1 -0.22 -0.06 0.10 0.01 -0.04 0.12 -0.18 0.05 -0.13 13 1 0.26 -0.07 0.00 0.24 0.00 0.06 -0.52 0.00 -0.07 14 1 -0.13 -0.12 0.05 -0.20 -0.05 0.07 -0.02 0.05 -0.02 15 8 0.03 -0.09 0.05 -0.16 0.27 0.08 0.01 0.00 -0.01 16 8 -0.04 0.08 -0.02 0.10 -0.21 0.04 0.00 0.00 0.00 17 1 0.03 -0.01 -0.01 -0.05 -0.02 -0.03 0.00 0.00 0.01 18 8 0.01 -0.20 -0.08 -0.01 -0.02 0.00 0.00 -0.01 -0.01 19 8 -0.04 0.10 0.11 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.06 -0.04 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1125.9394 1175.4061 1196.1374 Red. masses -- 2.5856 2.0924 2.3108 Frc consts -- 1.9313 1.7032 1.9480 IR Inten -- 7.9595 2.2580 26.4090 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.09 -0.05 -0.17 0.00 -0.09 -0.04 -0.40 0.08 2 6 0.05 -0.12 0.06 0.08 -0.04 0.05 0.05 0.03 -0.13 3 1 -0.15 -0.49 0.01 -0.15 -0.35 0.03 -0.14 0.36 0.14 4 1 -0.02 0.09 -0.11 -0.01 0.24 -0.12 0.01 0.26 0.25 5 6 -0.04 0.26 0.01 -0.12 0.09 -0.07 -0.11 -0.05 0.22 6 1 -0.31 0.28 0.19 -0.13 0.07 -0.08 -0.36 -0.11 0.36 7 6 0.05 -0.04 -0.13 0.06 -0.05 0.16 0.08 0.01 0.00 8 1 0.03 -0.05 -0.12 0.31 -0.19 0.36 0.28 -0.02 0.11 9 6 0.00 -0.01 0.12 0.01 0.01 -0.15 -0.04 -0.01 -0.01 10 1 0.25 -0.05 0.25 -0.35 0.06 -0.34 -0.18 0.02 -0.07 11 6 -0.02 0.01 -0.07 0.01 -0.01 0.06 0.02 0.01 -0.03 12 1 0.05 -0.04 0.16 -0.07 0.03 -0.14 0.02 -0.01 0.04 13 1 0.25 0.03 0.09 -0.19 -0.03 -0.08 0.10 0.01 0.01 14 1 -0.29 -0.04 0.08 0.20 0.04 -0.06 -0.03 -0.02 0.01 15 8 0.02 -0.06 -0.04 0.02 -0.02 0.02 0.03 0.00 -0.12 16 8 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 0.01 17 1 0.03 -0.03 -0.02 0.02 -0.02 0.02 -0.01 0.03 0.03 18 8 -0.03 -0.01 0.03 -0.01 0.03 0.00 -0.01 -0.01 0.01 19 8 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1279.8711 1315.1743 1360.1503 Red. masses -- 1.4158 1.1965 1.3457 Frc consts -- 1.3664 1.2194 1.4668 IR Inten -- 2.3312 3.7740 4.3457 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.03 0.01 -0.05 0.11 -0.07 -0.06 0.12 -0.06 2 6 -0.02 -0.01 0.00 0.04 -0.01 0.03 0.02 0.01 0.04 3 1 0.04 0.02 -0.01 -0.04 -0.07 0.05 0.02 -0.02 0.02 4 1 -0.01 -0.04 0.01 -0.01 0.20 -0.04 -0.01 0.11 -0.12 5 6 0.07 0.01 0.03 -0.05 -0.08 0.00 -0.01 -0.13 -0.03 6 1 -0.07 0.17 0.20 0.20 0.58 0.14 -0.01 0.57 0.28 7 6 -0.11 0.00 -0.07 -0.03 -0.02 0.03 0.02 0.06 -0.05 8 1 0.58 -0.18 0.37 0.21 0.60 -0.28 -0.28 -0.55 0.22 9 6 -0.03 0.00 -0.07 -0.02 0.01 0.00 0.04 -0.02 0.03 10 1 0.49 -0.05 0.19 0.06 -0.01 0.04 -0.12 0.02 -0.05 11 6 0.00 -0.01 0.07 0.01 0.00 0.00 -0.01 0.01 -0.02 12 1 0.02 0.05 -0.13 0.01 0.00 -0.01 -0.01 -0.02 0.06 13 1 -0.10 -0.06 -0.04 0.00 0.01 0.01 0.01 0.01 0.00 14 1 0.22 0.04 -0.06 0.01 0.02 0.00 -0.04 -0.05 0.01 15 8 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 0.05 -0.01 18 8 0.00 0.00 0.02 0.02 -0.02 -0.03 -0.01 0.01 0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 20 1 0.01 0.02 -0.01 0.05 -0.10 -0.09 -0.08 0.17 0.14 34 35 36 A A A Frequencies -- 1374.0824 1397.4808 1407.7463 Red. masses -- 1.3711 1.1314 1.2359 Frc consts -- 1.5252 1.3019 1.4430 IR Inten -- 11.1519 64.6140 9.2207 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.04 -0.06 -0.01 -0.01 0.01 0.00 -0.05 0.04 2 6 0.04 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 3 1 -0.12 0.00 0.08 0.01 -0.02 -0.01 0.02 -0.06 -0.05 4 1 0.02 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.05 -0.03 5 6 -0.12 -0.01 0.05 0.01 -0.01 -0.01 0.02 -0.01 -0.03 6 1 0.68 -0.01 -0.47 -0.09 0.04 0.08 -0.25 0.00 0.16 7 6 0.05 0.04 -0.06 0.01 0.00 0.00 0.04 -0.01 0.05 8 1 -0.03 -0.21 0.07 -0.10 -0.16 0.06 -0.16 0.10 -0.11 9 6 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.04 0.01 -0.02 10 1 0.25 -0.03 0.14 -0.05 0.01 -0.03 0.11 -0.02 0.04 11 6 -0.03 0.00 0.01 -0.03 0.01 0.00 -0.10 0.01 0.02 12 1 0.17 0.07 -0.03 0.11 0.05 -0.03 0.51 0.21 -0.04 13 1 0.15 -0.08 0.01 0.09 -0.08 -0.02 0.42 -0.28 0.00 14 1 0.16 -0.02 -0.07 0.05 -0.03 -0.02 0.39 -0.14 -0.19 15 8 0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.06 0.01 -0.01 0.01 -0.04 -0.02 0.03 0.01 18 8 -0.01 0.00 0.02 0.03 0.02 0.05 -0.01 0.00 -0.02 19 8 0.00 0.00 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 20 1 0.01 -0.01 -0.02 0.34 -0.66 -0.59 -0.08 0.13 0.13 37 38 39 A A A Frequencies -- 1418.4234 1430.2407 1484.6681 Red. masses -- 1.2830 1.7311 1.0884 Frc consts -- 1.5208 2.0863 1.4136 IR Inten -- 8.0875 0.8824 6.0348 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.49 0.22 0.01 -0.13 0.08 0.02 0.01 0.00 2 6 0.02 0.15 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 3 1 -0.15 -0.50 -0.18 -0.05 -0.15 -0.05 -0.01 -0.01 0.00 4 1 0.17 -0.50 -0.04 0.04 -0.11 0.06 0.00 0.00 0.02 5 6 -0.01 -0.04 0.00 0.00 0.02 0.03 0.00 0.00 0.00 6 1 0.00 0.09 0.06 0.23 0.01 -0.12 0.01 0.01 0.00 7 6 0.01 0.00 0.01 -0.14 -0.01 -0.06 -0.02 0.00 -0.01 8 1 -0.02 0.03 -0.02 0.40 0.07 0.14 0.03 -0.01 0.02 9 6 -0.02 0.00 -0.01 0.16 -0.02 0.06 0.04 -0.02 0.01 10 1 0.09 -0.01 0.05 -0.51 0.07 -0.26 -0.08 0.02 -0.05 11 6 0.03 -0.01 0.01 -0.09 0.04 -0.03 -0.05 -0.05 -0.02 12 1 -0.11 -0.03 -0.04 0.26 0.04 0.26 -0.24 -0.09 -0.01 13 1 -0.07 0.04 0.00 0.09 -0.06 -0.03 0.35 0.30 0.51 14 1 -0.06 0.08 0.03 0.10 -0.35 -0.04 0.27 0.54 -0.29 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.00 0.02 -0.03 0.01 -0.02 0.02 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 -0.01 0.05 0.02 0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1488.1541 1490.5713 1493.0543 Red. masses -- 1.0602 1.0781 1.0762 Frc consts -- 1.3834 1.4113 1.4134 IR Inten -- 7.9357 36.0550 21.8162 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.02 -0.12 -0.35 0.06 -0.21 0.45 -0.04 0.24 2 6 0.01 0.00 0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 3 1 -0.07 0.13 0.11 -0.17 0.21 0.20 0.13 -0.27 -0.21 4 1 0.03 -0.13 -0.12 0.06 -0.22 -0.12 -0.07 0.27 0.24 5 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 6 1 -0.04 -0.04 0.01 0.02 -0.05 -0.02 0.07 0.03 -0.06 7 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 8 1 -0.03 0.02 -0.02 0.05 0.03 0.00 -0.01 -0.02 0.00 9 6 -0.03 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.00 10 1 0.13 0.00 0.04 -0.10 0.00 -0.04 0.03 0.00 0.02 11 6 0.00 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 -0.16 0.55 -0.01 0.09 -0.29 0.00 -0.01 0.02 13 1 -0.26 0.34 0.17 0.14 -0.19 -0.10 -0.03 0.01 -0.01 14 1 0.29 -0.32 -0.09 -0.16 0.16 0.05 0.00 -0.02 0.01 15 8 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.01 16 8 0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 17 1 -0.17 0.27 -0.05 -0.34 0.53 -0.09 -0.36 0.55 -0.10 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 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.4979 2989.0828 3018.6143 Red. masses -- 1.0506 1.0535 1.0816 Frc consts -- 1.4029 5.5458 5.8066 IR Inten -- 6.3136 17.2567 11.0972 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.32 -0.13 0.00 0.00 0.00 0.02 -0.02 -0.04 2 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.57 -0.16 0.23 0.00 0.00 0.00 0.01 -0.01 0.02 4 1 0.09 -0.17 0.63 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.04 0.04 0.00 0.00 0.00 -0.03 0.02 -0.04 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.04 -0.06 8 1 -0.05 -0.03 0.00 0.01 -0.02 -0.03 -0.35 0.52 0.77 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 11 6 0.00 0.00 0.00 0.04 -0.05 -0.02 0.00 0.00 0.00 12 1 0.01 0.00 0.02 -0.27 0.85 0.26 -0.01 0.03 0.01 13 1 -0.02 0.01 0.00 -0.09 -0.19 0.18 0.00 0.00 0.00 14 1 0.01 -0.03 0.00 -0.09 -0.06 -0.20 0.00 0.00 -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 0.03 -0.05 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 -- 3059.4618 3066.4793 3079.5561 Red. masses -- 1.0360 1.0793 1.0859 Frc consts -- 5.7137 5.9798 6.0675 IR Inten -- 14.1515 13.5256 9.1463 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.26 -0.49 0.00 0.00 0.00 0.04 -0.03 -0.07 2 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.29 -0.22 0.52 0.00 0.00 0.00 -0.05 0.03 -0.09 4 1 -0.46 -0.10 0.02 0.00 0.00 0.00 -0.06 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.06 6 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.51 -0.35 0.77 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.03 -0.04 0.00 0.01 0.01 -0.02 0.02 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.03 0.07 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.11 -0.29 -0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.29 -0.53 0.58 0.00 -0.01 0.01 14 1 0.00 0.00 0.00 -0.19 -0.07 -0.39 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3122.3149 3133.4864 3151.8603 Red. masses -- 1.1004 1.1016 1.1024 Frc consts -- 6.3204 6.3729 6.4527 IR Inten -- 13.7935 19.5490 15.3170 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.28 0.30 0.56 0.13 -0.16 -0.30 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.09 0.00 0.01 3 1 0.00 0.00 0.00 0.33 -0.26 0.56 0.12 -0.11 0.24 4 1 0.00 0.00 0.00 0.05 0.01 -0.02 0.85 0.21 -0.04 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.07 -0.05 0.11 0.03 -0.02 0.04 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 -0.01 0.01 0.02 0.00 0.00 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 -0.07 0.01 0.00 -0.02 0.00 0.00 0.00 11 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 -0.31 0.31 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.76 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3211.4797 3670.4859 3796.8314 Red. masses -- 1.0887 1.0676 1.0679 Frc consts -- 6.6159 8.4747 9.0703 IR Inten -- 2.7938 207.1345 25.9407 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.45 -0.18 0.87 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 0.06 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 -0.05 -0.04 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.81 0.58 -0.02 0.02 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.04 20 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.82 0.02 -0.57 ------------------- - 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 -- 943.622291323.442691850.63380 X 0.99944 0.01335 0.03081 Y -0.01413 0.99958 0.02522 Z -0.03046 -0.02564 0.99921 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09179 0.06545 0.04680 Rotational constants (GHZ): 1.91257 1.36367 0.97520 Zero-point vibrational energy 429464.1 (Joules/Mol) 102.64438 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.28 99.87 117.12 178.55 281.99 (Kelvin) 293.28 336.06 342.41 349.35 422.78 446.40 483.54 592.60 643.13 749.98 885.40 909.55 1036.73 1187.48 1287.98 1344.37 1390.34 1418.43 1456.30 1479.13 1520.77 1615.64 1619.97 1691.15 1720.97 1841.45 1892.24 1956.95 1977.00 2010.66 2025.43 2040.79 2057.79 2136.10 2141.12 2144.60 2148.17 2166.07 4300.62 4343.11 4401.88 4411.97 4430.79 4492.31 4508.38 4534.82 4620.60 5281.00 5462.79 Zero-point correction= 0.163574 (Hartree/Particle) Thermal correction to Energy= 0.175032 Thermal correction to Enthalpy= 0.175977 Thermal correction to Gibbs Free Energy= 0.125857 Sum of electronic and zero-point Energies= -497.672757 Sum of electronic and thermal Energies= -497.661299 Sum of electronic and thermal Enthalpies= -497.660355 Sum of electronic and thermal Free Energies= -497.710474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.835 40.220 105.486 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.226 Vibrational 108.057 34.259 34.268 Vibration 1 0.596 1.976 4.676 Vibration 2 0.598 1.969 4.170 Vibration 3 0.600 1.962 3.857 Vibration 4 0.610 1.929 3.036 Vibration 5 0.636 1.845 2.170 Vibration 6 0.640 1.834 2.098 Vibration 7 0.654 1.790 1.851 Vibration 8 0.656 1.782 1.818 Vibration 9 0.659 1.775 1.782 Vibration 10 0.689 1.685 1.452 Vibration 11 0.699 1.654 1.361 Vibration 12 0.717 1.603 1.231 Vibration 13 0.776 1.444 0.920 Vibration 14 0.806 1.368 0.805 Vibration 15 0.876 1.203 0.607 Vibration 16 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.128799D-57 -57.890088 -133.296853 Total V=0 0.223189D+18 17.348673 39.946796 Vib (Bot) 0.191801D-71 -71.717149 -165.134838 Vib (Bot) 1 0.384750D+01 0.585179 1.347424 Vib (Bot) 2 0.297132D+01 0.472950 1.089007 Vib (Bot) 3 0.252928D+01 0.402997 0.927935 Vib (Bot) 4 0.164514D+01 0.216203 0.497825 Vib (Bot) 5 0.101892D+01 0.008140 0.018743 Vib (Bot) 6 0.976753D+00 -0.010215 -0.023521 Vib (Bot) 7 0.841921D+00 -0.074729 -0.172069 Vib (Bot) 8 0.824670D+00 -0.083720 -0.192772 Vib (Bot) 9 0.806514D+00 -0.093388 -0.215035 Vib (Bot) 10 0.649414D+00 -0.187478 -0.431685 Vib (Bot) 11 0.609367D+00 -0.215121 -0.495335 Vib (Bot) 12 0.553873D+00 -0.256589 -0.590819 Vib (Bot) 13 0.428945D+00 -0.367599 -0.846427 Vib (Bot) 14 0.384577D+00 -0.415017 -0.955611 Vib (Bot) 15 0.309298D+00 -0.509623 -1.173451 Vib (Bot) 16 0.238799D+00 -0.621968 -1.432135 Vib (V=0) 0.332362D+04 3.521612 8.108811 Vib (V=0) 1 0.437985D+01 0.641460 1.477015 Vib (V=0) 2 0.351310D+01 0.545690 1.256498 Vib (V=0) 3 0.307823D+01 0.488301 1.124354 Vib (V=0) 4 0.221944D+01 0.346244 0.797256 Vib (V=0) 5 0.163499D+01 0.213515 0.491635 Vib (V=0) 6 0.159729D+01 0.203384 0.468309 Vib (V=0) 7 0.147920D+01 0.170027 0.391501 Vib (V=0) 8 0.146441D+01 0.165662 0.381450 Vib (V=0) 9 0.144893D+01 0.161047 0.370824 Vib (V=0) 10 0.131960D+01 0.120441 0.277326 Vib (V=0) 11 0.128824D+01 0.109998 0.253280 Vib (V=0) 12 0.124617D+01 0.095579 0.220078 Vib (V=0) 13 0.115878D+01 0.064002 0.147369 Vib (V=0) 14 0.113079D+01 0.053383 0.122919 Vib (V=0) 15 0.108793D+01 0.036602 0.084279 Vib (V=0) 16 0.105410D+01 0.022881 0.052686 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.544200D+06 5.735758 13.207072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000629 -0.000001825 0.000000436 2 6 0.000002480 0.000002160 0.000001567 3 1 0.000001030 -0.000000686 0.000001024 4 1 0.000000629 -0.000001328 0.000000877 5 6 -0.000001404 0.000002231 0.000003450 6 1 -0.000000213 -0.000001707 -0.000000671 7 6 -0.000000951 -0.000015597 0.000001567 8 1 -0.000000585 0.000000341 0.000000692 9 6 0.000000322 0.000000833 -0.000002753 10 1 0.000000035 0.000001632 0.000000678 11 6 -0.000001381 0.000000461 -0.000001095 12 1 0.000000491 0.000001555 0.000000476 13 1 0.000000176 0.000001211 -0.000000327 14 1 0.000000877 0.000001715 0.000000014 15 8 0.000001102 -0.000000899 -0.000001883 16 8 -0.000004608 -0.000000396 -0.000000109 17 1 0.000002595 -0.000000195 -0.000000137 18 8 -0.000002054 0.000012831 0.000002481 19 8 -0.000000306 -0.000003749 -0.000006982 20 1 0.000001135 0.000001413 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015597 RMS 0.000003138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010142 RMS 0.000001572 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 --- 0.00038 0.00169 0.00189 0.00424 0.00508 Eigenvalues --- 0.00808 0.00921 0.01808 0.04062 0.04248 Eigenvalues --- 0.04473 0.04564 0.05540 0.05662 0.05731 Eigenvalues --- 0.05858 0.06202 0.06855 0.07749 0.10938 Eigenvalues --- 0.11910 0.12344 0.12920 0.13423 0.13714 Eigenvalues --- 0.14776 0.16546 0.17255 0.18334 0.19561 Eigenvalues --- 0.20379 0.21177 0.24328 0.25971 0.28651 Eigenvalues --- 0.29478 0.30532 0.31169 0.31799 0.32961 Eigenvalues --- 0.33392 0.33860 0.34142 0.34214 0.34406 Eigenvalues --- 0.34716 0.34992 0.35145 0.36460 0.37267 Eigenvalues --- 0.45160 0.48766 0.51735 0.60371 Angle between quadratic step and forces= 79.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R2 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R3 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R4 2.87265 0.00000 0.00000 0.00000 0.00000 2.87265 R5 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R6 2.90342 0.00000 0.00000 0.00001 0.00001 2.90343 R7 2.68165 0.00000 0.00000 0.00001 0.00001 2.68166 R8 2.07379 0.00000 0.00000 0.00001 0.00001 2.07380 R9 2.80705 0.00000 0.00000 0.00002 0.00002 2.80707 R10 2.73202 -0.00001 0.00000 -0.00006 -0.00006 2.73196 R11 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R12 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R13 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 R14 2.06453 0.00000 0.00000 0.00000 0.00000 2.06452 R15 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R16 2.68305 0.00000 0.00000 -0.00001 -0.00001 2.68304 R17 1.83507 0.00000 0.00000 0.00000 0.00000 1.83507 R18 2.68909 0.00001 0.00000 0.00003 0.00003 2.68912 R19 1.82224 0.00000 0.00000 0.00000 0.00000 1.82224 A1 1.89124 0.00000 0.00000 0.00000 0.00000 1.89125 A2 1.89916 0.00000 0.00000 0.00001 0.00001 1.89917 A3 1.92958 0.00000 0.00000 0.00000 0.00000 1.92957 A4 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A5 1.93576 0.00000 0.00000 0.00000 0.00000 1.93575 A6 1.91524 0.00000 0.00000 -0.00001 -0.00001 1.91523 A7 1.92804 0.00000 0.00000 0.00000 0.00000 1.92805 A8 1.92849 0.00000 0.00000 0.00003 0.00003 1.92851 A9 1.85034 0.00000 0.00000 0.00000 0.00000 1.85034 A10 1.89246 0.00000 0.00000 0.00000 0.00000 1.89246 A11 1.88721 0.00000 0.00000 -0.00001 -0.00001 1.88720 A12 1.97693 0.00000 0.00000 -0.00001 -0.00001 1.97692 A13 1.86506 0.00000 0.00000 -0.00001 -0.00001 1.86505 A14 1.99405 0.00000 0.00000 -0.00001 -0.00001 1.99404 A15 1.98919 0.00000 0.00000 0.00001 0.00001 1.98920 A16 1.92012 0.00000 0.00000 -0.00002 -0.00002 1.92010 A17 1.72348 0.00000 0.00000 0.00001 0.00001 1.72349 A18 1.94951 0.00000 0.00000 0.00002 0.00002 1.94952 A19 2.07258 0.00000 0.00000 0.00001 0.00001 2.07258 A20 2.10774 0.00000 0.00000 -0.00001 -0.00001 2.10773 A21 2.10163 0.00000 0.00000 -0.00001 -0.00001 2.10163 A22 1.93761 0.00000 0.00000 -0.00001 -0.00001 1.93760 A23 1.94753 0.00000 0.00000 0.00000 0.00000 1.94753 A24 1.95504 0.00000 0.00000 0.00000 0.00000 1.95503 A25 1.85653 0.00000 0.00000 0.00001 0.00001 1.85654 A26 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A27 1.89814 0.00000 0.00000 0.00001 0.00001 1.89814 A28 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A29 1.77839 0.00000 0.00000 0.00001 0.00001 1.77840 A30 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92896 A31 1.79820 0.00000 0.00000 -0.00002 -0.00002 1.79818 D1 -1.10220 0.00000 0.00000 -0.00002 -0.00002 -1.10223 D2 0.99192 0.00000 0.00000 -0.00001 -0.00001 0.99191 D3 3.14040 0.00000 0.00000 -0.00001 -0.00001 3.14039 D4 3.08265 0.00000 0.00000 -0.00003 -0.00003 3.08262 D5 -1.10642 0.00000 0.00000 -0.00001 -0.00001 -1.10643 D6 1.04206 0.00000 0.00000 -0.00001 -0.00001 1.04205 D7 0.99271 0.00000 0.00000 -0.00002 -0.00002 0.99269 D8 3.08683 0.00000 0.00000 0.00000 0.00000 3.08683 D9 -1.04787 0.00000 0.00000 -0.00001 -0.00001 -1.04788 D10 -0.92826 0.00000 0.00000 0.00005 0.00005 -0.92822 D11 1.19969 0.00000 0.00000 0.00001 0.00001 1.19969 D12 -2.81287 0.00000 0.00000 0.00004 0.00004 -2.81283 D13 1.18711 0.00000 0.00000 0.00006 0.00006 1.18718 D14 -2.96812 0.00000 0.00000 0.00003 0.00003 -2.96810 D15 -0.69749 0.00000 0.00000 0.00005 0.00005 -0.69744 D16 -3.00129 0.00000 0.00000 0.00004 0.00004 -3.00125 D17 -0.87334 0.00000 0.00000 0.00000 0.00000 -0.87334 D18 1.39729 0.00000 0.00000 0.00003 0.00003 1.39732 D19 2.59544 0.00000 0.00000 -0.00008 -0.00008 2.59535 D20 0.52761 0.00000 0.00000 -0.00008 -0.00008 0.52753 D21 -1.57015 0.00000 0.00000 -0.00006 -0.00006 -1.57021 D22 0.25789 0.00000 0.00000 -0.00017 -0.00017 0.25772 D23 -2.83049 0.00000 0.00000 -0.00002 -0.00002 -2.83051 D24 2.35534 0.00000 0.00000 -0.00020 -0.00020 2.35514 D25 -0.73304 0.00000 0.00000 -0.00005 -0.00005 -0.73309 D26 -2.03220 0.00000 0.00000 -0.00019 -0.00019 -2.03239 D27 1.16260 0.00000 0.00000 -0.00004 -0.00004 1.16256 D28 -1.27151 0.00000 0.00000 0.00004 0.00004 -1.27147 D29 3.04071 0.00000 0.00000 0.00004 0.00004 3.04075 D30 1.02106 0.00000 0.00000 0.00006 0.00006 1.02111 D31 1.46861 0.00000 0.00000 0.00014 0.00014 1.46875 D32 -0.59911 0.00000 0.00000 0.00014 0.00014 -0.59897 D33 -2.73198 0.00000 0.00000 0.00013 0.00013 -2.73185 D34 -1.61889 0.00000 0.00000 0.00029 0.00029 -1.61859 D35 2.59658 0.00000 0.00000 0.00029 0.00029 2.59687 D36 0.46371 0.00000 0.00000 0.00028 0.00028 0.46399 D37 1.32524 0.00000 0.00000 -0.00002 -0.00002 1.32522 D38 -1.37184 0.00000 0.00000 0.00015 0.00015 -1.37169 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-9.578027D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5364 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4191 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0974 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4854 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4457 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4198 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9711 -DE/DX = 0.0 ! ! R18 R(18,19) 1.423 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9643 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3601 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8139 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5565 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.404 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9107 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7349 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4687 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.4941 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.0168 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4299 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.1294 -DE/DX = 0.0 ! ! A12 A(7,5,15) 113.2698 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8601 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.2504 -DE/DX = 0.0 ! ! A15 A(5,7,18) 113.9723 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.0148 -DE/DX = 0.0 ! ! A17 A(8,7,18) 98.7484 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.6985 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.75 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.7644 -DE/DX = 0.0 ! ! A21 A(10,9,11) 120.4148 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.0167 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5854 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.0153 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3712 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.8218 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7553 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9225 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.8945 -DE/DX = 0.0 ! ! A30 A(7,18,19) 110.5223 -DE/DX = 0.0 ! ! A31 A(18,19,20) 103.0293 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.1515 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.8329 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 179.9316 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.6226 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.393 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 59.7057 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.8782 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.8626 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -60.0387 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -53.1855 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 68.737 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -161.1656 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 68.0167 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -170.0609 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -39.9635 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -171.9612 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -50.0387 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 80.0587 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 148.7076 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 30.2301 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -89.9632 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 14.776 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -162.1752 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 134.9511 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -42.0001 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -116.4365 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 66.6123 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -72.8521 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 174.2197 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 58.5022 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 84.1451 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -34.3264 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -156.5308 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -92.7554 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 148.7732 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 26.5687 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 75.9306 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 14 hours 40 minutes 48.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 17:59:34 2017.