Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2667804/Gau-584.inp" -scrdir="/scratch/2667804/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 596. 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 5-Feb-2016 ****************************************** %mem=2gb %nprocshared=2 Will use up to 2 processors via shared memory. %chk=Conf-search-SYBYL-default25.chk ----------------------------------------------------- # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz ----------------------------------------------------- 1/7=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; 1/7=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; 1/7=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; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0 0.46607 0.65979 0.41804 H 0 1.38208 0.65368 1.01539 C 0 -0.30821 -0.64479 0.59895 H 0 -0.56345 -0.76458 1.65915 H 0 0.28216 -1.51059 0.27999 C 0 -1.62292 -0.60733 -0.16039 O 0 -2.25831 -1.51844 -0.56644 O 0 0.82045 0.85806 -0.95476 O 0 1.7699 -0.16591 -1.27942 H 0 1.40885 -0.47965 -2.1218 O 0 -0.2595 1.77368 0.78208 H 0 -1.11712 1.74609 0.3292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 estimate D2E/DX2 ! ! R2 R(1,3) 1.5278 estimate D2E/DX2 ! ! R3 R(1,8) 1.4316 estimate D2E/DX2 ! ! R4 R(1,11) 1.3783 estimate D2E/DX2 ! ! R5 R(3,4) 1.097 estimate D2E/DX2 ! ! R6 R(3,5) 1.0954 estimate D2E/DX2 ! ! R7 R(3,6) 1.5187 estimate D2E/DX2 ! ! R8 R(6,7) 1.1827 estimate D2E/DX2 ! ! R9 R(8,9) 1.4337 estimate D2E/DX2 ! ! R10 R(9,10) 0.9687 estimate D2E/DX2 ! ! R11 R(11,12) 0.9702 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7966 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.4951 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.5288 estimate D2E/DX2 ! ! A4 A(3,1,8) 110.9321 estimate D2E/DX2 ! ! A5 A(3,1,11) 113.08 estimate D2E/DX2 ! ! A6 A(8,1,11) 105.763 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.0012 estimate D2E/DX2 ! ! A8 A(1,3,5) 111.5492 estimate D2E/DX2 ! ! A9 A(1,3,6) 111.0056 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.6924 estimate D2E/DX2 ! ! A11 A(4,3,6) 106.5278 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.9053 estimate D2E/DX2 ! ! A13 A(3,6,7) 128.1518 estimate D2E/DX2 ! ! A14 A(1,8,9) 106.3898 estimate D2E/DX2 ! ! A15 A(8,9,10) 100.4522 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.6055 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.4555 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -60.5719 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 176.4892 estimate D2E/DX2 ! ! D4 D(8,1,3,4) -179.975 estimate D2E/DX2 ! ! D5 D(8,1,3,5) 59.9976 estimate D2E/DX2 ! ! D6 D(8,1,3,6) -62.9413 estimate D2E/DX2 ! ! D7 D(11,1,3,4) -61.3448 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 178.6278 estimate D2E/DX2 ! ! D9 D(11,1,3,6) 55.6889 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 54.7937 estimate D2E/DX2 ! ! D11 D(3,1,8,9) -67.1301 estimate D2E/DX2 ! ! D12 D(11,1,8,9) 169.9077 estimate D2E/DX2 ! ! D13 D(2,1,11,12) -174.1973 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -51.5594 estimate D2E/DX2 ! ! D15 D(8,1,11,12) 70.0284 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 155.4978 estimate D2E/DX2 ! ! D17 D(4,3,6,7) -85.9644 estimate D2E/DX2 ! ! D18 D(5,3,6,7) 31.6158 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 133.1781 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466071 0.659787 0.418041 2 1 0 1.382078 0.653678 1.015387 3 6 0 -0.308209 -0.644786 0.598952 4 1 0 -0.563448 -0.764578 1.659148 5 1 0 0.282158 -1.510587 0.279993 6 6 0 -1.622919 -0.607331 -0.160388 7 8 0 -2.258308 -1.518444 -0.566440 8 8 0 0.820447 0.858057 -0.954759 9 8 0 1.769900 -0.165907 -1.279416 10 1 0 1.408852 -0.479650 -2.121796 11 8 0 -0.259501 1.773675 0.782082 12 1 0 -1.117123 1.746085 0.329197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093585 0.000000 3 C 1.527792 2.171750 0.000000 4 H 2.151528 2.492178 1.097048 0.000000 5 H 2.182523 2.536666 1.095391 1.781474 0.000000 6 C 2.510786 3.464477 1.518704 2.111379 2.153864 7 O 3.624381 4.524677 2.433989 2.897259 2.677775 8 O 1.431598 2.058804 2.438527 3.373517 2.724856 9 O 2.294144 2.467437 2.841853 3.799748 2.540334 10 H 2.939034 3.335725 3.221496 4.273955 2.846201 11 O 1.378307 2.000902 2.425874 2.702657 3.366284 12 H 1.922093 2.812510 2.538380 2.894607 3.544901 6 7 8 9 10 6 C 0.000000 7 O 1.182677 0.000000 8 O 2.957773 3.908616 0.000000 9 O 3.599764 4.308614 1.433654 0.000000 10 H 3.613179 4.116587 1.870202 0.968707 0.000000 11 O 2.901094 4.080660 2.240818 3.482847 4.036507 12 H 2.456438 3.572341 2.488236 3.818147 4.164350 11 12 11 O 0.000000 12 H 0.970247 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.748016 0.603754 0.363729 2 1 0 1.462420 0.703372 1.185697 3 6 0 -0.603808 0.110279 0.876762 4 1 0 -0.989858 0.826758 1.612383 5 1 0 -0.518743 -0.871813 1.354401 6 6 0 -1.624212 0.052285 -0.246570 7 8 0 -2.594862 -0.619634 -0.317907 8 8 0 1.290535 -0.303067 -0.602098 9 8 0 1.599204 -1.510964 0.105766 10 1 0 1.215187 -2.168562 -0.492974 11 8 0 0.672099 1.825058 -0.270608 12 1 0 -0.024785 1.781201 -0.944261 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6338901 1.9633591 1.4778900 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.5795074696 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 307.5748367797 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.14D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 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) = -418.093069390 A.U. after 18 cycles NFock= 18 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33020 -19.32980 -19.31518 -19.28740 -10.41503 Alpha occ. eigenvalues -- -10.40145 -10.33569 -1.25706 -1.21296 -1.17251 Alpha occ. eigenvalues -- -1.02179 -0.90030 -0.76849 -0.67024 -0.65063 Alpha occ. eigenvalues -- -0.63202 -0.60635 -0.58356 -0.57153 -0.53782 Alpha occ. eigenvalues -- -0.52514 -0.51732 -0.48599 -0.46796 -0.43213 Alpha occ. eigenvalues -- -0.41480 -0.36376 -0.29855 Alpha virt. eigenvalues -- 0.02397 0.02919 0.03583 0.04133 0.04713 Alpha virt. eigenvalues -- 0.05871 0.07656 0.08437 0.09607 0.09686 Alpha virt. eigenvalues -- 0.10168 0.11655 0.11887 0.12174 0.12507 Alpha virt. eigenvalues -- 0.13364 0.13662 0.15172 0.15845 0.17085 Alpha virt. eigenvalues -- 0.17573 0.18863 0.19121 0.19314 0.21308 Alpha virt. eigenvalues -- 0.22256 0.22541 0.23790 0.24374 0.24637 Alpha virt. eigenvalues -- 0.24883 0.26248 0.26367 0.26540 0.27397 Alpha virt. eigenvalues -- 0.28335 0.28452 0.29505 0.30402 0.31121 Alpha virt. eigenvalues -- 0.31788 0.32958 0.33921 0.34612 0.35303 Alpha virt. eigenvalues -- 0.35630 0.36809 0.37432 0.38785 0.39082 Alpha virt. eigenvalues -- 0.40285 0.40511 0.41003 0.41467 0.41964 Alpha virt. eigenvalues -- 0.43640 0.44358 0.45139 0.45318 0.45943 Alpha virt. eigenvalues -- 0.46749 0.47816 0.48739 0.49404 0.50902 Alpha virt. eigenvalues -- 0.51753 0.52464 0.53259 0.53863 0.54605 Alpha virt. eigenvalues -- 0.55978 0.57363 0.58572 0.59556 0.60356 Alpha virt. eigenvalues -- 0.61436 0.63451 0.63731 0.65480 0.66659 Alpha virt. eigenvalues -- 0.67644 0.69890 0.71355 0.72666 0.73004 Alpha virt. eigenvalues -- 0.74281 0.74658 0.75236 0.75812 0.76582 Alpha virt. eigenvalues -- 0.78049 0.78388 0.79337 0.79477 0.81230 Alpha virt. eigenvalues -- 0.81989 0.83778 0.84468 0.85247 0.87589 Alpha virt. eigenvalues -- 0.88918 0.89924 0.90265 0.90876 0.91957 Alpha virt. eigenvalues -- 0.92607 0.93639 0.94182 0.95250 0.95857 Alpha virt. eigenvalues -- 0.97044 0.97780 0.99146 1.00430 1.00731 Alpha virt. eigenvalues -- 1.02086 1.02703 1.02936 1.03237 1.05498 Alpha virt. eigenvalues -- 1.06958 1.07649 1.08636 1.09805 1.10421 Alpha virt. eigenvalues -- 1.11048 1.11797 1.13044 1.13871 1.14631 Alpha virt. eigenvalues -- 1.15919 1.17827 1.20639 1.21899 1.23353 Alpha virt. eigenvalues -- 1.24547 1.25136 1.26008 1.27319 1.28571 Alpha virt. eigenvalues -- 1.30669 1.31058 1.32292 1.33237 1.33663 Alpha virt. eigenvalues -- 1.35388 1.37292 1.37932 1.40218 1.41332 Alpha virt. eigenvalues -- 1.42217 1.42696 1.44623 1.44783 1.47536 Alpha virt. eigenvalues -- 1.48757 1.49288 1.50965 1.51415 1.52755 Alpha virt. eigenvalues -- 1.53501 1.55859 1.56589 1.57200 1.57951 Alpha virt. eigenvalues -- 1.60609 1.60899 1.61522 1.62166 1.62617 Alpha virt. eigenvalues -- 1.65517 1.67027 1.70573 1.71704 1.72658 Alpha virt. eigenvalues -- 1.74519 1.75196 1.76137 1.78447 1.80224 Alpha virt. eigenvalues -- 1.81878 1.82111 1.83452 1.85051 1.87566 Alpha virt. eigenvalues -- 1.88679 1.90377 1.92389 1.92813 1.97885 Alpha virt. eigenvalues -- 1.99862 2.02022 2.03555 2.05329 2.07716 Alpha virt. eigenvalues -- 2.08872 2.11171 2.12595 2.13965 2.16063 Alpha virt. eigenvalues -- 2.17519 2.20692 2.21127 2.23290 2.23882 Alpha virt. eigenvalues -- 2.25437 2.27662 2.29888 2.30301 2.35554 Alpha virt. eigenvalues -- 2.36465 2.36766 2.37816 2.39098 2.39786 Alpha virt. eigenvalues -- 2.41531 2.44285 2.46412 2.47871 2.50144 Alpha virt. eigenvalues -- 2.52306 2.54838 2.55449 2.58075 2.59117 Alpha virt. eigenvalues -- 2.62028 2.62769 2.64794 2.66260 2.66533 Alpha virt. eigenvalues -- 2.69349 2.70382 2.72942 2.73982 2.75879 Alpha virt. eigenvalues -- 2.76685 2.78713 2.78774 2.82604 2.84849 Alpha virt. eigenvalues -- 2.86982 2.89494 2.90015 2.92805 2.96528 Alpha virt. eigenvalues -- 2.98269 2.99506 3.04233 3.06599 3.08630 Alpha virt. eigenvalues -- 3.10843 3.14550 3.18250 3.21289 3.25069 Alpha virt. eigenvalues -- 3.27776 3.30482 3.32640 3.32947 3.38018 Alpha virt. eigenvalues -- 3.38806 3.42296 3.43005 3.44003 3.47572 Alpha virt. eigenvalues -- 3.48028 3.50542 3.52514 3.54116 3.57201 Alpha virt. eigenvalues -- 3.59471 3.62169 3.64358 3.67929 3.69579 Alpha virt. eigenvalues -- 3.71554 3.72234 3.77368 3.78675 3.79839 Alpha virt. eigenvalues -- 3.81700 3.86454 3.87242 3.89445 3.90607 Alpha virt. eigenvalues -- 3.93725 3.94163 3.96935 3.99722 4.02268 Alpha virt. eigenvalues -- 4.02863 4.05659 4.09639 4.13094 4.15221 Alpha virt. eigenvalues -- 4.18344 4.21222 4.23274 4.24504 4.25590 Alpha virt. eigenvalues -- 4.30013 4.32529 4.33959 4.35687 4.38542 Alpha virt. eigenvalues -- 4.39468 4.43037 4.44610 4.46167 4.47787 Alpha virt. eigenvalues -- 4.52371 4.56263 4.60463 4.61551 4.64136 Alpha virt. eigenvalues -- 4.66788 4.68347 4.74096 4.75704 4.79230 Alpha virt. eigenvalues -- 4.80374 4.81312 4.86187 4.90117 4.93093 Alpha virt. eigenvalues -- 4.99938 5.00944 5.02755 5.06733 5.10712 Alpha virt. eigenvalues -- 5.11192 5.16585 5.17291 5.22669 5.23012 Alpha virt. eigenvalues -- 5.23909 5.27623 5.30437 5.35759 5.40260 Alpha virt. eigenvalues -- 5.43404 5.44717 5.57247 5.59976 5.67990 Alpha virt. eigenvalues -- 5.76104 5.84884 5.86794 5.89620 6.05012 Alpha virt. eigenvalues -- 6.11033 6.18258 6.21092 6.21647 6.24184 Alpha virt. eigenvalues -- 6.27375 6.31660 6.36555 6.43158 6.50228 Alpha virt. eigenvalues -- 6.51326 6.53745 6.56100 6.57897 6.58771 Alpha virt. eigenvalues -- 6.61753 6.68312 6.70950 6.77668 6.78999 Alpha virt. eigenvalues -- 6.79484 6.82297 6.83536 6.85148 6.87137 Alpha virt. eigenvalues -- 6.90417 6.92699 6.93220 6.94794 6.98549 Alpha virt. eigenvalues -- 7.00391 7.03766 7.06395 7.09260 7.12277 Alpha virt. eigenvalues -- 7.15188 7.17432 7.19736 7.27469 7.29031 Alpha virt. eigenvalues -- 7.32145 7.32787 7.41882 7.43787 7.48787 Alpha virt. eigenvalues -- 7.51455 7.64679 7.83443 7.86974 8.04453 Alpha virt. eigenvalues -- 8.23006 8.31587 14.16844 14.83019 15.00990 Alpha virt. eigenvalues -- 15.34451 16.06672 17.02940 18.10354 Beta occ. eigenvalues -- -19.33012 -19.32977 -19.30772 -19.28709 -10.41511 Beta occ. eigenvalues -- -10.39361 -10.33275 -1.25691 -1.19563 -1.17180 Beta occ. eigenvalues -- -1.02154 -0.89038 -0.76280 -0.66219 -0.64435 Beta occ. eigenvalues -- -0.62443 -0.59619 -0.57364 -0.56359 -0.52683 Beta occ. eigenvalues -- -0.51884 -0.48626 -0.47530 -0.46249 -0.42983 Beta occ. eigenvalues -- -0.41351 -0.36310 Beta virt. eigenvalues -- -0.01972 0.03208 0.03616 0.04281 0.04816 Beta virt. eigenvalues -- 0.05018 0.06412 0.07899 0.08701 0.09932 Beta virt. eigenvalues -- 0.10211 0.10597 0.11935 0.12117 0.12435 Beta virt. eigenvalues -- 0.13068 0.13808 0.13916 0.15454 0.16077 Beta virt. eigenvalues -- 0.17322 0.17804 0.19130 0.19248 0.19540 Beta virt. eigenvalues -- 0.21403 0.22573 0.22901 0.24258 0.24738 Beta virt. eigenvalues -- 0.24974 0.25169 0.26330 0.26543 0.26889 Beta virt. eigenvalues -- 0.27537 0.28423 0.28524 0.29617 0.30660 Beta virt. eigenvalues -- 0.31210 0.31977 0.33265 0.34215 0.34880 Beta virt. eigenvalues -- 0.35384 0.35795 0.36934 0.37590 0.38941 Beta virt. eigenvalues -- 0.39319 0.40455 0.40771 0.41065 0.41823 Beta virt. eigenvalues -- 0.42755 0.43794 0.44551 0.45337 0.45417 Beta virt. eigenvalues -- 0.46006 0.47015 0.47808 0.48885 0.49658 Beta virt. eigenvalues -- 0.51018 0.51819 0.52569 0.53473 0.53963 Beta virt. eigenvalues -- 0.54810 0.56052 0.57413 0.58725 0.59870 Beta virt. eigenvalues -- 0.60625 0.61644 0.63692 0.64035 0.65621 Beta virt. eigenvalues -- 0.66815 0.67889 0.70168 0.71484 0.72759 Beta virt. eigenvalues -- 0.73020 0.74381 0.74861 0.75334 0.75904 Beta virt. eigenvalues -- 0.76738 0.78180 0.78464 0.79432 0.79753 Beta virt. eigenvalues -- 0.81367 0.82145 0.83924 0.84566 0.85510 Beta virt. eigenvalues -- 0.87791 0.89041 0.90067 0.90323 0.90942 Beta virt. eigenvalues -- 0.92045 0.92734 0.93688 0.94358 0.95308 Beta virt. eigenvalues -- 0.96010 0.97298 0.98068 0.99238 1.00490 Beta virt. eigenvalues -- 1.00778 1.02178 1.02655 1.03001 1.03325 Beta virt. eigenvalues -- 1.05648 1.07015 1.07922 1.08812 1.09972 Beta virt. eigenvalues -- 1.10580 1.11241 1.12108 1.13135 1.14053 Beta virt. eigenvalues -- 1.14772 1.16023 1.17920 1.20678 1.22026 Beta virt. eigenvalues -- 1.23655 1.24683 1.25305 1.26051 1.27391 Beta virt. eigenvalues -- 1.28707 1.30849 1.31203 1.32358 1.33326 Beta virt. eigenvalues -- 1.33711 1.35534 1.37384 1.38142 1.40287 Beta virt. eigenvalues -- 1.41676 1.42326 1.42858 1.44722 1.45010 Beta virt. eigenvalues -- 1.47698 1.48795 1.49385 1.51011 1.51607 Beta virt. eigenvalues -- 1.52763 1.53644 1.55965 1.56732 1.57335 Beta virt. eigenvalues -- 1.58217 1.60876 1.61103 1.61725 1.62566 Beta virt. eigenvalues -- 1.62757 1.65676 1.67153 1.70690 1.71877 Beta virt. eigenvalues -- 1.72802 1.74721 1.75345 1.76264 1.78653 Beta virt. eigenvalues -- 1.80446 1.82120 1.82299 1.83763 1.85343 Beta virt. eigenvalues -- 1.87608 1.88929 1.90605 1.92523 1.92984 Beta virt. eigenvalues -- 1.98128 1.99967 2.02160 2.03813 2.05551 Beta virt. eigenvalues -- 2.07948 2.09104 2.11473 2.12791 2.14108 Beta virt. eigenvalues -- 2.16287 2.17751 2.20815 2.21344 2.23646 Beta virt. eigenvalues -- 2.24171 2.25697 2.28189 2.29967 2.30514 Beta virt. eigenvalues -- 2.35890 2.36691 2.36899 2.38213 2.39204 Beta virt. eigenvalues -- 2.40006 2.41792 2.44428 2.46643 2.48004 Beta virt. eigenvalues -- 2.50388 2.52599 2.55151 2.55770 2.58188 Beta virt. eigenvalues -- 2.59256 2.62556 2.63120 2.65353 2.66391 Beta virt. eigenvalues -- 2.66927 2.69676 2.70713 2.73268 2.74216 Beta virt. eigenvalues -- 2.76062 2.76899 2.78779 2.79069 2.82819 Beta virt. eigenvalues -- 2.85247 2.87324 2.89621 2.90306 2.93042 Beta virt. eigenvalues -- 2.96923 2.98666 2.99777 3.04834 3.06828 Beta virt. eigenvalues -- 3.08797 3.11290 3.15023 3.18430 3.21998 Beta virt. eigenvalues -- 3.25577 3.28623 3.30836 3.33076 3.33723 Beta virt. eigenvalues -- 3.39094 3.39560 3.42883 3.44132 3.45005 Beta virt. eigenvalues -- 3.49223 3.49941 3.51303 3.53342 3.55669 Beta virt. eigenvalues -- 3.58696 3.60940 3.63167 3.64932 3.68301 Beta virt. eigenvalues -- 3.70396 3.71829 3.72755 3.77956 3.79087 Beta virt. eigenvalues -- 3.80024 3.82500 3.86692 3.87449 3.89938 Beta virt. eigenvalues -- 3.91111 3.94004 3.94438 3.97194 4.00099 Beta virt. eigenvalues -- 4.02840 4.03412 4.06200 4.09849 4.13602 Beta virt. eigenvalues -- 4.15709 4.18619 4.21710 4.23546 4.24575 Beta virt. eigenvalues -- 4.26050 4.30410 4.32722 4.34216 4.36143 Beta virt. eigenvalues -- 4.38982 4.39815 4.43170 4.44784 4.46756 Beta virt. eigenvalues -- 4.48038 4.52531 4.56415 4.60787 4.61945 Beta virt. eigenvalues -- 4.64366 4.67023 4.68574 4.74395 4.76172 Beta virt. eigenvalues -- 4.79394 4.80550 4.81679 4.86400 4.90353 Beta virt. eigenvalues -- 4.93363 5.00193 5.01198 5.03355 5.06862 Beta virt. eigenvalues -- 5.10926 5.11349 5.16889 5.17493 5.22754 Beta virt. eigenvalues -- 5.23929 5.24197 5.28348 5.30768 5.35944 Beta virt. eigenvalues -- 5.40591 5.43571 5.45187 5.57472 5.60021 Beta virt. eigenvalues -- 5.68233 5.76306 5.85250 5.86920 5.90012 Beta virt. eigenvalues -- 6.05485 6.11058 6.19248 6.21953 6.22423 Beta virt. eigenvalues -- 6.24871 6.27546 6.31746 6.36589 6.43249 Beta virt. eigenvalues -- 6.50538 6.52499 6.53786 6.56870 6.58446 Beta virt. eigenvalues -- 6.58834 6.61875 6.68358 6.71045 6.78381 Beta virt. eigenvalues -- 6.79657 6.80109 6.83504 6.84425 6.86023 Beta virt. eigenvalues -- 6.87202 6.90580 6.92877 6.93341 6.95803 Beta virt. eigenvalues -- 6.98975 7.00725 7.04032 7.06762 7.09343 Beta virt. eigenvalues -- 7.12869 7.15390 7.17522 7.20328 7.27727 Beta virt. eigenvalues -- 7.29358 7.33065 7.34774 7.42021 7.43869 Beta virt. eigenvalues -- 7.48830 7.51546 7.64705 7.83500 7.87014 Beta virt. eigenvalues -- 8.04481 8.23056 8.31619 14.16899 14.84255 Beta virt. eigenvalues -- 15.01096 15.35317 16.06735 17.03241 18.10527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232018 0.358736 0.081040 -0.001447 -0.097809 -0.040530 2 H 0.358736 0.403861 -0.077070 -0.016921 -0.012433 0.010688 3 C 0.081040 -0.077070 5.499947 0.443066 0.310541 -0.082740 4 H -0.001447 -0.016921 0.443066 0.407361 -0.046837 -0.052695 5 H -0.097809 -0.012433 0.310541 -0.046837 0.530695 0.042895 6 C -0.040530 0.010688 -0.082740 -0.052695 0.042895 5.919344 7 O 0.007535 0.000601 0.008234 -0.011048 0.029436 0.030240 8 O -0.010063 -0.037269 0.056736 0.007036 -0.010780 0.003315 9 O -0.035966 -0.015948 -0.001568 0.003596 -0.011251 -0.000009 10 H -0.000214 0.006042 -0.000849 -0.000094 -0.005364 -0.000193 11 O -0.171500 -0.001251 0.050844 -0.010370 0.017808 -0.000200 12 H 0.104583 -0.013473 -0.021536 0.005627 -0.000483 -0.005684 7 8 9 10 11 12 1 C 0.007535 -0.010063 -0.035966 -0.000214 -0.171500 0.104583 2 H 0.000601 -0.037269 -0.015948 0.006042 -0.001251 -0.013473 3 C 0.008234 0.056736 -0.001568 -0.000849 0.050844 -0.021536 4 H -0.011048 0.007036 0.003596 -0.000094 -0.010370 0.005627 5 H 0.029436 -0.010780 -0.011251 -0.005364 0.017808 -0.000483 6 C 0.030240 0.003315 -0.000009 -0.000193 -0.000200 -0.005684 7 O 8.457422 0.000252 0.001182 -0.000176 -0.002265 -0.000491 8 O 0.000252 8.546043 -0.184071 0.023604 -0.028157 0.007165 9 O 0.001182 -0.184071 8.328540 0.186942 0.003519 -0.000385 10 H -0.000176 0.023604 0.186942 0.606124 0.002145 -0.000438 11 O -0.002265 -0.028157 0.003519 0.002145 8.588900 0.145369 12 H -0.000491 0.007165 -0.000385 -0.000438 0.145369 0.601339 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.056299 0.002014 0.027836 0.015780 -0.033903 -0.110119 2 H 0.002014 -0.005578 0.008185 0.000961 0.003609 -0.011559 3 C 0.027836 0.008185 0.210558 0.007720 -0.043044 -0.083431 4 H 0.015780 0.000961 0.007720 -0.005408 -0.017820 -0.014953 5 H -0.033903 0.003609 -0.043044 -0.017820 0.055146 0.071405 6 C -0.110119 -0.011559 -0.083431 -0.014953 0.071405 0.960941 7 O 0.011040 0.000987 0.010397 0.000361 -0.003795 -0.207695 8 O -0.004919 -0.000500 0.000736 -0.000820 0.000073 0.003900 9 O 0.001712 0.000396 0.000077 0.000315 -0.001990 -0.001124 10 H -0.000816 -0.000313 0.000248 0.000017 0.000483 0.000221 11 O -0.006094 0.001987 -0.010006 -0.002996 0.002531 0.019567 12 H 0.000608 0.000756 0.003133 -0.000032 -0.001053 0.001735 7 8 9 10 11 12 1 C 0.011040 -0.004919 0.001712 -0.000816 -0.006094 0.000608 2 H 0.000987 -0.000500 0.000396 -0.000313 0.001987 0.000756 3 C 0.010397 0.000736 0.000077 0.000248 -0.010006 0.003133 4 H 0.000361 -0.000820 0.000315 0.000017 -0.002996 -0.000032 5 H -0.003795 0.000073 -0.001990 0.000483 0.002531 -0.001053 6 C -0.207695 0.003900 -0.001124 0.000221 0.019567 0.001735 7 O 0.429981 -0.000279 0.000133 -0.000008 -0.001446 -0.000021 8 O -0.000279 0.004804 -0.000105 0.000588 0.000159 -0.000374 9 O 0.000133 -0.000105 0.001196 0.000181 -0.000047 0.000063 10 H -0.000008 0.000588 0.000181 -0.000600 0.000144 -0.000004 11 O -0.001446 0.000159 -0.000047 0.000144 0.010193 0.008628 12 H -0.000021 -0.000374 0.000063 -0.000004 0.008628 -0.016367 Mulliken charges and spin densities: 1 2 1 C 0.573616 -0.040561 2 H 0.394437 0.000944 3 C -0.266646 0.132409 4 H 0.272726 -0.016877 5 H 0.253582 0.031641 6 C 0.175568 0.628889 7 O -0.520922 0.239653 8 O -0.373813 0.003262 9 O -0.274582 0.000806 10 H 0.182469 0.000141 11 O -0.594842 0.022622 12 H 0.178407 -0.002929 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.968053 -0.039617 3 C 0.259662 0.147173 6 C 0.175568 0.628889 7 O -0.520922 0.239653 8 O -0.373813 0.003262 9 O -0.092112 0.000947 11 O -0.416435 0.019693 Electronic spatial extent (au): = 791.9130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2921 Y= -0.6913 Z= 1.2075 Tot= 1.4218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9487 YY= -38.4893 ZZ= -37.9812 XY= -3.8364 XZ= -0.8935 YZ= 1.5197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8090 YY= 3.6504 ZZ= 4.1586 XY= -3.8364 XZ= -0.8935 YZ= 1.5197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7986 YYY= -23.0330 ZZZ= -1.0111 XYY= 1.0595 XXY= 6.5371 XXZ= 5.4553 XZZ= 1.5997 YZZ= 1.5749 YYZ= -7.9849 XYZ= 4.3413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.3739 YYYY= -263.3022 ZZZZ= -110.4793 XXXY= -9.3875 XXXZ= -7.2944 YYYX= -26.2213 YYYZ= 4.5639 ZZZX= -2.3755 ZZZY= 0.0933 XXYY= -144.4426 XXZZ= -109.3163 YYZZ= -56.4140 XXYZ= 6.3660 YYXZ= -5.2376 ZZXY= -2.0791 N-N= 3.075748367797D+02 E-N=-1.597655950927D+03 KE= 4.156873377804D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00020 0.22199 0.07921 0.07405 2 H(1) 0.00156 6.96028 2.48360 2.32170 3 C(13) 0.10296 115.74232 41.29974 38.60748 4 H(1) -0.00192 -8.56575 -3.05647 -2.85723 5 H(1) 0.00598 26.70949 9.53061 8.90933 6 C(13) 0.25552 287.25345 102.49917 95.81744 7 O(17) 0.04849 -29.39239 -10.48793 -9.80424 8 O(17) 0.00117 -0.71078 -0.25362 -0.23709 9 O(17) 0.00008 -0.04745 -0.01693 -0.01583 10 H(1) 0.00001 0.03267 0.01166 0.01090 11 O(17) -0.00136 0.82523 0.29446 0.27527 12 H(1) -0.00106 -4.75665 -1.69729 -1.58665 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007557 -0.005747 -0.001811 2 Atom 0.005127 -0.003104 -0.002023 3 Atom 0.045702 -0.119278 0.073576 4 Atom -0.011240 -0.003838 0.015079 5 Atom -0.007712 0.007228 0.000484 6 Atom -0.310586 0.044698 0.265888 7 Atom -0.696354 -0.161613 0.857967 8 Atom 0.002755 -0.006314 0.003559 9 Atom 0.001099 -0.002903 0.001804 10 Atom 0.001713 0.000624 -0.002337 11 Atom 0.029831 -0.027745 -0.002086 12 Atom 0.008568 0.000501 -0.009068 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001669 0.007142 0.000176 2 Atom 0.002013 0.003622 0.000376 3 Atom 0.008262 0.171677 0.006669 4 Atom -0.002475 0.006009 0.016444 5 Atom -0.002281 0.012851 -0.011494 6 Atom 0.084519 -0.122175 -0.466413 7 Atom -0.000849 0.086897 -0.959750 8 Atom 0.000783 0.004541 0.008980 9 Atom -0.001697 -0.001865 -0.003878 10 Atom -0.003522 -0.000396 0.000473 11 Atom 0.012203 0.042378 0.005718 12 Atom 0.017198 0.001713 -0.002930 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -0.862 -0.307 -0.287 -0.3646 0.7617 0.5356 1 C(13) Bbb -0.0051 -0.689 -0.246 -0.230 -0.3103 -0.6417 0.7013 Bcc 0.0116 1.550 0.553 0.517 0.8779 0.0895 0.4703 Baa -0.0039 -2.102 -0.750 -0.701 -0.3973 0.6789 0.6175 2 H(1) Bbb -0.0031 -1.653 -0.590 -0.551 0.1321 0.7082 -0.6936 Bcc 0.0070 3.755 1.340 1.252 0.9081 0.1940 0.3711 Baa -0.1199 -16.092 -5.742 -5.368 -0.1723 0.9778 0.1192 3 C(13) Bbb -0.1123 -15.066 -5.376 -5.025 0.7149 0.2074 -0.6678 Bcc 0.2322 31.158 11.118 10.393 0.6777 0.0299 0.7347 Baa -0.0177 -9.447 -3.371 -3.151 0.6444 0.6296 -0.4339 4 H(1) Bbb -0.0073 -3.909 -1.395 -1.304 0.7566 -0.6072 0.2427 Bcc 0.0250 13.356 4.766 4.455 0.1107 0.4847 0.8676 Baa -0.0182 -9.732 -3.473 -3.246 0.7341 -0.2236 -0.6411 5 H(1) Bbb -0.0013 -0.702 -0.251 -0.234 0.5749 0.7072 0.4116 Bcc 0.0196 10.434 3.723 3.480 -0.3614 0.6707 -0.6477 Baa -0.3391 -45.506 -16.238 -15.179 0.8396 0.3349 0.4277 6 C(13) Bbb -0.3182 -42.704 -15.238 -14.245 -0.5217 0.7165 0.4630 Bcc 0.6573 88.210 31.476 29.424 -0.1514 -0.6119 0.7763 Baa -0.7670 55.502 19.805 18.514 -0.5428 0.7101 0.4484 7 O(17) Bbb -0.6705 48.518 17.312 16.184 0.8391 0.4809 0.2542 Bcc 1.4375 -104.020 -37.117 -34.697 0.0351 -0.5143 0.8569 Baa -0.0118 0.855 0.305 0.285 0.1188 0.8418 -0.5266 8 O(17) Bbb 0.0007 -0.051 -0.018 -0.017 0.8785 -0.3362 -0.3393 Bcc 0.0111 -0.805 -0.287 -0.268 0.4627 0.4223 0.7795 Baa -0.0059 0.428 0.153 0.143 0.3257 0.8108 0.4863 9 O(17) Bbb 0.0017 -0.121 -0.043 -0.040 0.8970 -0.4276 0.1123 Bcc 0.0042 -0.306 -0.109 -0.102 -0.2990 -0.3996 0.8665 Baa -0.0025 -1.330 -0.475 -0.444 -0.4224 -0.5826 0.6944 10 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 0.5006 0.4888 0.7145 Bcc 0.0048 2.553 0.911 0.851 0.7557 -0.6494 -0.0852 Baa -0.0329 2.384 0.851 0.795 -0.5350 0.5624 0.6305 11 O(17) Bbb -0.0282 2.041 0.728 0.681 0.2215 0.8136 -0.5376 Bcc 0.0611 -4.424 -1.579 -1.476 0.8153 0.1479 0.5598 Baa -0.0150 -8.018 -2.861 -2.675 -0.5360 0.6864 0.4916 12 H(1) Bbb -0.0072 -3.830 -1.367 -1.278 0.3165 -0.3765 0.8707 Bcc 0.0222 11.848 4.228 3.952 0.7827 0.6222 -0.0154 --------------------------------------------------------------------------------- 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 6 -0.001341862 0.000929002 -0.000788279 2 1 -0.001584999 -0.000637684 -0.000938114 3 6 0.000689347 -0.000270093 0.000795681 4 1 0.000418019 0.000481029 -0.003219846 5 1 -0.002089103 0.002626643 0.000674445 6 6 -0.006727413 -0.014543308 -0.004168470 7 8 0.009205392 0.014073546 0.005825799 8 8 0.001437563 -0.002250662 0.002332261 9 8 -0.004029538 0.000097409 -0.005824162 10 1 0.002451595 0.001831959 0.006092960 11 8 -0.004420126 -0.001763258 -0.004014788 12 1 0.005991126 -0.000574584 0.003232515 ------------------------------------------------------------------- Cartesian Forces: Max 0.014543308 RMS 0.004761859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017788073 RMS 0.003223003 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00398 0.00519 0.00850 0.01274 0.01979 Eigenvalues --- 0.04837 0.05344 0.05768 0.05880 0.10062 Eigenvalues --- 0.11320 0.13766 0.16000 0.16000 0.19406 Eigenvalues --- 0.20182 0.22052 0.25000 0.25000 0.29628 Eigenvalues --- 0.30492 0.34011 0.34197 0.34402 0.40469 Eigenvalues --- 0.40761 0.49413 0.53326 0.53642 1.14033 RFO step: Lambda=-7.32752036D-04 EMin= 3.98311621D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02111753 RMS(Int)= 0.00077157 Iteration 2 RMS(Cart)= 0.00069759 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 -0.00184 0.00000 -0.00533 -0.00533 2.06125 R2 2.88711 -0.00279 0.00000 -0.00940 -0.00940 2.87771 R3 2.70533 -0.00257 0.00000 -0.00630 -0.00630 2.69903 R4 2.60462 -0.00292 0.00000 -0.00591 -0.00591 2.59872 R5 2.07312 -0.00326 0.00000 -0.00957 -0.00957 2.06355 R6 2.06999 -0.00340 0.00000 -0.00992 -0.00992 2.06007 R7 2.86994 -0.00299 0.00000 -0.00977 -0.00977 2.86017 R8 2.23494 -0.01779 0.00000 -0.01559 -0.01559 2.21935 R9 2.70921 -0.00248 0.00000 -0.00613 -0.00613 2.70309 R10 1.83059 -0.00680 0.00000 -0.01267 -0.01267 1.81792 R11 1.83350 -0.00679 0.00000 -0.01271 -0.01271 1.82079 A1 1.93377 -0.00032 0.00000 -0.00303 -0.00303 1.93073 A2 1.89360 -0.00006 0.00000 -0.00023 -0.00023 1.89337 A3 1.87673 0.00048 0.00000 0.00445 0.00445 1.88118 A4 1.93613 0.00034 0.00000 0.00107 0.00107 1.93720 A5 1.97362 -0.00041 0.00000 -0.00205 -0.00205 1.97157 A6 1.84591 -0.00001 0.00000 0.00008 0.00008 1.84600 A7 1.90243 0.00012 0.00000 0.00084 0.00084 1.90327 A8 1.94690 0.00022 0.00000 0.00240 0.00240 1.94930 A9 1.93741 -0.00013 0.00000 -0.00137 -0.00137 1.93604 A10 1.89704 0.00011 0.00000 0.00285 0.00284 1.89988 A11 1.85926 -0.00021 0.00000 -0.00348 -0.00348 1.85578 A12 1.91821 -0.00011 0.00000 -0.00139 -0.00138 1.91683 A13 2.23667 0.00129 0.00000 0.00514 0.00514 2.24181 A14 1.85685 0.00059 0.00000 0.00237 0.00237 1.85922 A15 1.75322 0.00032 0.00000 0.00197 0.00197 1.75519 A16 1.89552 -0.00116 0.00000 -0.00720 -0.00720 1.88832 D1 1.03769 0.00019 0.00000 -0.00860 -0.00859 1.02910 D2 -1.05718 -0.00015 0.00000 -0.01420 -0.01420 -1.07138 D3 3.08032 -0.00007 0.00000 -0.01313 -0.01313 3.06719 D4 -3.14116 0.00014 0.00000 -0.01020 -0.01020 3.13183 D5 1.04716 -0.00021 0.00000 -0.01580 -0.01580 1.03136 D6 -1.09853 -0.00013 0.00000 -0.01473 -0.01473 -1.11327 D7 -1.07067 0.00010 0.00000 -0.01072 -0.01072 -1.08139 D8 3.11764 -0.00025 0.00000 -0.01632 -0.01632 3.10132 D9 0.97195 -0.00017 0.00000 -0.01525 -0.01525 0.95670 D10 0.95633 -0.00041 0.00000 -0.01483 -0.01483 0.94150 D11 -1.17164 -0.00019 0.00000 -0.01158 -0.01158 -1.18322 D12 2.96545 0.00011 0.00000 -0.00976 -0.00976 2.95569 D13 -3.04032 0.00042 0.00000 0.01373 0.01373 -3.02659 D14 -0.89988 0.00008 0.00000 0.01171 0.01171 -0.88817 D15 1.22223 0.00026 0.00000 0.01188 0.01188 1.23410 D16 2.71395 0.00001 0.00000 -0.00692 -0.00692 2.70703 D17 -1.50036 -0.00005 0.00000 -0.00874 -0.00874 -1.50910 D18 0.55180 -0.00010 0.00000 -0.00805 -0.00805 0.54375 D19 2.32440 -0.00069 0.00000 -0.07479 -0.07479 2.24960 Item Value Threshold Converged? Maximum Force 0.017788 0.000002 NO RMS Force 0.003223 0.000001 NO Maximum Displacement 0.079497 0.000006 NO RMS Displacement 0.021212 0.000004 NO Predicted change in Energy=-3.698855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464147 0.660222 0.413025 2 1 0 1.377269 0.653047 1.009621 3 6 0 -0.303147 -0.643052 0.591102 4 1 0 -0.549231 -0.770284 1.647362 5 1 0 0.279845 -1.502336 0.259195 6 6 0 -1.621677 -0.599811 -0.150785 7 8 0 -2.257422 -1.497148 -0.562968 8 8 0 0.819099 0.862132 -0.955617 9 8 0 1.782693 -0.144404 -1.278801 10 1 0 1.394530 -0.509504 -2.079728 11 8 0 -0.266535 1.766981 0.776770 12 1 0 -1.119570 1.724155 0.330824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090766 0.000000 3 C 1.522818 2.163060 0.000000 4 H 2.144031 2.478706 1.091985 0.000000 5 H 2.175842 2.532421 1.090143 1.774902 0.000000 6 C 2.501245 3.451069 1.513535 2.100603 2.144393 7 O 3.607457 4.506368 2.424984 2.886487 2.667153 8 O 1.428264 2.053639 2.432561 3.363422 2.712429 9 O 2.290909 2.457067 2.845333 3.793683 2.543219 10 H 2.906491 3.300894 3.167535 4.211581 2.774671 11 O 1.375181 1.999290 2.417452 2.697325 3.354825 12 H 1.909678 2.800400 2.517531 2.877635 3.517633 6 7 8 9 10 6 C 0.000000 7 O 1.174427 0.000000 8 O 2.956758 3.896839 0.000000 9 O 3.615184 4.320286 1.430412 0.000000 10 H 3.581408 4.075876 1.864439 0.962004 0.000000 11 O 2.880708 4.051305 2.235737 3.475357 4.012618 12 H 2.425877 3.531341 2.481220 3.808614 4.137716 11 12 11 O 0.000000 12 H 0.963520 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736433 0.605781 0.362838 2 1 0 1.447805 0.711300 1.182952 3 6 0 -0.601851 0.091791 0.876441 4 1 0 -0.990867 0.791157 1.619397 5 1 0 -0.506143 -0.892462 1.335239 6 6 0 -1.625226 0.041571 -0.237547 7 8 0 -2.580607 -0.636281 -0.321467 8 8 0 1.290184 -0.286935 -0.604817 9 8 0 1.634822 -1.484783 0.096940 10 1 0 1.203976 -2.143442 -0.456224 11 8 0 0.637304 1.824432 -0.266594 12 1 0 -0.064529 1.767125 -0.924255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6723302 1.9672127 1.4850977 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5838995126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5792077831 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.10D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002125 -0.000713 -0.006272 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 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) = -418.093474282 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000038665 0.000906775 -0.000004053 2 1 0.000055437 -0.000216285 0.000047510 3 6 -0.000183336 0.000372527 -0.000002618 4 1 0.000031513 -0.000053152 0.000015800 5 1 0.000037117 -0.000140856 0.000085476 6 6 -0.001235437 -0.002762802 -0.000719118 7 8 0.000965342 0.002207732 0.000625613 8 8 0.001443028 -0.001164217 0.000488504 9 8 -0.001149248 0.001217942 -0.000636878 10 1 0.000378985 -0.000402603 0.000116418 11 8 0.000014680 -0.000079739 -0.000494513 12 1 -0.000319416 0.000114679 0.000477860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762802 RMS 0.000829236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002429446 RMS 0.000521632 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.05D-04 DEPred=-3.70D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 5.0454D-01 2.9338D-01 Trust test= 1.09D+00 RLast= 9.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00518 0.00814 0.01266 0.01932 Eigenvalues --- 0.04844 0.05357 0.05775 0.05893 0.10031 Eigenvalues --- 0.11317 0.13758 0.15841 0.16252 0.19392 Eigenvalues --- 0.20140 0.22054 0.24074 0.25018 0.29907 Eigenvalues --- 0.30993 0.34069 0.34349 0.34958 0.39841 Eigenvalues --- 0.41044 0.49647 0.53486 0.55310 1.06553 RFO step: Lambda=-5.34737150D-05 EMin= 4.00933241D-03 Quartic linear search produced a step of 0.10177. Iteration 1 RMS(Cart)= 0.00815176 RMS(Int)= 0.00017181 Iteration 2 RMS(Cart)= 0.00015851 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06125 0.00007 -0.00054 0.00040 -0.00014 2.06111 R2 2.87771 0.00052 -0.00096 0.00221 0.00125 2.87896 R3 2.69903 0.00015 -0.00064 0.00060 -0.00004 2.69898 R4 2.59872 0.00019 -0.00060 0.00059 -0.00001 2.59871 R5 2.06355 0.00001 -0.00097 0.00034 -0.00063 2.06292 R6 2.06007 0.00011 -0.00101 0.00064 -0.00037 2.05970 R7 2.86017 0.00027 -0.00099 0.00126 0.00027 2.86043 R8 2.21935 -0.00243 -0.00159 -0.00188 -0.00347 2.21588 R9 2.70309 -0.00098 -0.00062 -0.00247 -0.00309 2.69999 R10 1.81792 -0.00010 -0.00129 0.00019 -0.00110 1.81682 R11 1.82079 0.00006 -0.00129 0.00050 -0.00079 1.81999 A1 1.93073 -0.00006 -0.00031 -0.00125 -0.00155 1.92918 A2 1.89337 -0.00011 -0.00002 -0.00146 -0.00148 1.89188 A3 1.88118 0.00008 0.00045 0.00029 0.00074 1.88192 A4 1.93720 0.00010 0.00011 0.00083 0.00094 1.93814 A5 1.97157 -0.00017 -0.00021 -0.00030 -0.00051 1.97106 A6 1.84600 0.00017 0.00001 0.00194 0.00195 1.84795 A7 1.90327 -0.00005 0.00009 -0.00034 -0.00025 1.90301 A8 1.94930 -0.00002 0.00024 0.00010 0.00034 1.94964 A9 1.93604 0.00028 -0.00014 0.00180 0.00166 1.93770 A10 1.89988 -0.00005 0.00029 -0.00149 -0.00120 1.89868 A11 1.85578 -0.00008 -0.00035 -0.00010 -0.00045 1.85533 A12 1.91683 -0.00010 -0.00014 -0.00005 -0.00019 1.91664 A13 2.24181 0.00121 0.00052 0.00516 0.00569 2.24750 A14 1.85922 0.00133 0.00024 0.00577 0.00602 1.86524 A15 1.75519 0.00098 0.00020 0.00667 0.00687 1.76206 A16 1.88832 0.00071 -0.00073 0.00513 0.00439 1.89271 D1 1.02910 -0.00002 -0.00087 0.00321 0.00233 1.03143 D2 -1.07138 0.00008 -0.00144 0.00523 0.00378 -1.06759 D3 3.06719 0.00002 -0.00134 0.00393 0.00259 3.06978 D4 3.13183 -0.00014 -0.00104 0.00109 0.00005 3.13188 D5 1.03136 -0.00004 -0.00161 0.00311 0.00150 1.03286 D6 -1.11327 -0.00010 -0.00150 0.00181 0.00031 -1.11296 D7 -1.08139 0.00004 -0.00109 0.00394 0.00285 -1.07854 D8 3.10132 0.00014 -0.00166 0.00596 0.00430 3.10562 D9 0.95670 0.00008 -0.00155 0.00466 0.00310 0.95981 D10 0.94150 -0.00014 -0.00151 -0.00643 -0.00794 0.93356 D11 -1.18322 -0.00006 -0.00118 -0.00445 -0.00562 -1.18885 D12 2.95569 -0.00002 -0.00099 -0.00581 -0.00680 2.94889 D13 -3.02659 0.00029 0.00140 0.01365 0.01505 -3.01154 D14 -0.88817 0.00016 0.00119 0.01208 0.01327 -0.87490 D15 1.23410 0.00030 0.00121 0.01424 0.01544 1.24955 D16 2.70703 -0.00001 -0.00070 -0.00425 -0.00495 2.70207 D17 -1.50910 0.00004 -0.00089 -0.00374 -0.00463 -1.51373 D18 0.54375 -0.00011 -0.00082 -0.00558 -0.00640 0.53735 D19 2.24960 -0.00025 -0.00761 -0.02672 -0.03433 2.21527 Item Value Threshold Converged? Maximum Force 0.002429 0.000002 NO RMS Force 0.000522 0.000001 NO Maximum Displacement 0.029442 0.000006 NO RMS Displacement 0.008167 0.000004 NO Predicted change in Energy=-3.105874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464406 0.661560 0.410564 2 1 0 1.378095 0.652408 1.006126 3 6 0 -0.303290 -0.642112 0.589664 4 1 0 -0.549488 -0.768112 1.645698 5 1 0 0.279965 -1.501915 0.260209 6 6 0 -1.622075 -0.601985 -0.152230 7 8 0 -2.257968 -1.494982 -0.568369 8 8 0 0.820299 0.863418 -0.957816 9 8 0 1.789294 -0.134043 -1.285717 10 1 0 1.391309 -0.525084 -2.068675 11 8 0 -0.265655 1.767959 0.776630 12 1 0 -1.124892 1.722888 0.343918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090691 0.000000 3 C 1.523481 2.162470 0.000000 4 H 2.144178 2.478408 1.091649 0.000000 5 H 2.176522 2.530492 1.089948 1.773707 0.000000 6 C 2.503335 3.452002 1.513675 2.100140 2.144233 7 O 3.608366 4.506804 2.426767 2.889522 2.669775 8 O 1.428240 2.052494 2.433879 3.363999 2.714837 9 O 2.294708 2.457669 2.855537 3.803306 2.557153 10 H 2.900672 3.292577 3.154698 4.197894 2.759163 11 O 1.375176 1.999759 2.417605 2.695829 3.355065 12 H 1.912257 2.801677 2.515680 2.868937 3.518520 6 7 8 9 10 6 C 0.000000 7 O 1.172593 0.000000 8 O 2.959995 3.897364 0.000000 9 O 3.625080 4.329789 1.428775 0.000000 10 H 3.571996 4.063107 1.867617 0.961420 0.000000 11 O 2.884318 4.052791 2.237363 3.477600 4.012397 12 H 2.428660 3.531404 2.493386 3.820522 4.147921 11 12 11 O 0.000000 12 H 0.963099 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.734894 0.607152 0.361375 2 1 0 1.445857 0.712976 1.181704 3 6 0 -0.603395 0.093277 0.877041 4 1 0 -0.992535 0.794463 1.617720 5 1 0 -0.506823 -0.888697 1.340061 6 6 0 -1.628675 0.037573 -0.235124 7 8 0 -2.580796 -0.641216 -0.322793 8 8 0 1.290256 -0.287112 -0.603890 9 8 0 1.646081 -1.481876 0.094197 10 1 0 1.192355 -2.144448 -0.434443 11 8 0 0.634401 1.825496 -0.268425 12 1 0 -0.075339 1.775354 -0.917513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6712302 1.9625319 1.4819074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.4742536186 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.4695488443 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000457 -0.000131 -0.001007 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093509542 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000109616 0.000178103 0.000156834 2 1 0.000030413 -0.000125986 0.000160860 3 6 -0.000232340 0.000164577 -0.000337522 4 1 -0.000005016 -0.000050739 0.000239797 5 1 0.000277910 -0.000277122 -0.000012718 6 6 0.000377719 0.000652713 0.000449954 7 8 -0.000455221 -0.000605249 -0.000391911 8 8 0.000543332 -0.000395674 -0.000409997 9 8 -0.000264688 0.000865214 0.000778705 10 1 -0.000358720 -0.000240873 -0.000368038 11 8 0.000601928 0.000017918 -0.000286428 12 1 -0.000405700 -0.000182882 0.000020464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865214 RMS 0.000373749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953759 RMS 0.000248964 Search for a local minimum. Step number 3 out of a maximum of 56 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 2 3 DE= -3.53D-05 DEPred=-3.11D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 5.0454D-01 1.4351D-01 Trust test= 1.14D+00 RLast= 4.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00402 0.00480 0.00635 0.01268 0.01708 Eigenvalues --- 0.04819 0.05362 0.05764 0.05966 0.09981 Eigenvalues --- 0.11356 0.13769 0.16019 0.16885 0.19517 Eigenvalues --- 0.20265 0.22156 0.24120 0.27424 0.29883 Eigenvalues --- 0.31156 0.34066 0.34387 0.35144 0.38701 Eigenvalues --- 0.41010 0.50038 0.53543 0.57081 1.22477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.00313053D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17675 -0.17675 Iteration 1 RMS(Cart)= 0.01094069 RMS(Int)= 0.00023609 Iteration 2 RMS(Cart)= 0.00021394 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 0.00011 -0.00003 0.00019 0.00017 2.06127 R2 2.87896 0.00011 0.00022 0.00029 0.00051 2.87948 R3 2.69898 0.00001 -0.00001 -0.00018 -0.00019 2.69880 R4 2.59871 -0.00031 0.00000 -0.00092 -0.00092 2.59778 R5 2.06292 0.00024 -0.00011 0.00041 0.00030 2.06322 R6 2.05970 0.00037 -0.00006 0.00088 0.00082 2.06052 R7 2.86043 0.00004 0.00005 -0.00013 -0.00008 2.86035 R8 2.21588 0.00085 -0.00061 -0.00012 -0.00073 2.21515 R9 2.69999 -0.00095 -0.00055 -0.00336 -0.00390 2.69609 R10 1.81682 0.00055 -0.00019 0.00062 0.00042 1.81724 R11 1.81999 0.00036 -0.00014 0.00026 0.00011 1.82011 A1 1.92918 -0.00008 -0.00027 -0.00079 -0.00106 1.92812 A2 1.89188 0.00008 -0.00026 0.00057 0.00031 1.89219 A3 1.88192 0.00004 0.00013 0.00117 0.00130 1.88322 A4 1.93814 -0.00004 0.00017 -0.00040 -0.00024 1.93791 A5 1.97106 0.00012 -0.00009 0.00033 0.00024 1.97129 A6 1.84795 -0.00012 0.00035 -0.00082 -0.00047 1.84748 A7 1.90301 0.00004 -0.00004 -0.00010 -0.00015 1.90286 A8 1.94964 -0.00005 0.00006 -0.00033 -0.00027 1.94937 A9 1.93770 -0.00010 0.00029 -0.00016 0.00013 1.93783 A10 1.89868 -0.00004 -0.00021 -0.00076 -0.00097 1.89771 A11 1.85533 0.00002 -0.00008 -0.00017 -0.00025 1.85508 A12 1.91664 0.00014 -0.00003 0.00150 0.00147 1.91810 A13 2.24750 0.00012 0.00101 0.00151 0.00251 2.25001 A14 1.86524 -0.00044 0.00106 -0.00117 -0.00011 1.86513 A15 1.76206 -0.00018 0.00121 -0.00030 0.00092 1.76298 A16 1.89271 -0.00008 0.00078 -0.00021 0.00057 1.89328 D1 1.03143 -0.00002 0.00041 -0.00483 -0.00442 1.02701 D2 -1.06759 0.00004 0.00067 -0.00361 -0.00294 -1.07053 D3 3.06978 -0.00003 0.00046 -0.00519 -0.00473 3.06504 D4 3.13188 0.00001 0.00001 -0.00490 -0.00489 3.12699 D5 1.03286 0.00007 0.00027 -0.00367 -0.00341 1.02945 D6 -1.11296 -0.00001 0.00005 -0.00526 -0.00520 -1.11816 D7 -1.07854 -0.00009 0.00050 -0.00600 -0.00549 -1.08403 D8 3.10562 -0.00003 0.00076 -0.00478 -0.00402 3.10161 D9 0.95981 -0.00010 0.00055 -0.00636 -0.00581 0.95400 D10 0.93356 -0.00004 -0.00140 -0.00248 -0.00389 0.92968 D11 -1.18885 0.00003 -0.00099 -0.00163 -0.00262 -1.19147 D12 2.94889 -0.00001 -0.00120 -0.00127 -0.00247 2.94641 D13 -3.01154 0.00017 0.00266 0.01129 0.01395 -2.99758 D14 -0.87490 0.00017 0.00235 0.01134 0.01368 -0.86122 D15 1.24955 0.00011 0.00273 0.01049 0.01321 1.26276 D16 2.70207 -0.00006 -0.00088 -0.01135 -0.01223 2.68985 D17 -1.51373 -0.00006 -0.00082 -0.01167 -0.01248 -1.52621 D18 0.53735 -0.00002 -0.00113 -0.01188 -0.01301 0.52434 D19 2.21527 -0.00021 -0.00607 -0.03609 -0.04216 2.17311 Item Value Threshold Converged? Maximum Force 0.000954 0.000002 NO RMS Force 0.000249 0.000001 NO Maximum Displacement 0.042019 0.000006 NO RMS Displacement 0.010978 0.000004 NO Predicted change in Energy=-1.140421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465213 0.663780 0.408378 2 1 0 1.378827 0.654064 1.004210 3 6 0 -0.300911 -0.641314 0.586159 4 1 0 -0.542804 -0.770925 1.642915 5 1 0 0.282719 -1.499863 0.252691 6 6 0 -1.622844 -0.599739 -0.149942 7 8 0 -2.256133 -1.488901 -0.577023 8 8 0 0.820988 0.867036 -0.959722 9 8 0 1.792534 -0.125322 -1.286564 10 1 0 1.378358 -0.544612 -2.046439 11 8 0 -0.266176 1.768728 0.774336 12 1 0 -1.129771 1.717069 0.351001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090780 0.000000 3 C 1.523753 2.162011 0.000000 4 H 2.144425 2.476127 1.091808 0.000000 5 H 2.176900 2.530936 1.090381 1.773573 0.000000 6 C 2.503634 3.451683 1.513631 2.100030 2.145578 7 O 3.607046 4.506166 2.427815 2.894669 2.671014 8 O 1.428141 2.052698 2.433830 3.364010 2.713281 9 O 2.292879 2.454840 2.855845 3.801638 2.556993 10 H 2.884471 3.277695 3.124079 4.165743 2.720098 11 O 1.374688 2.000338 2.417628 2.698294 3.355159 12 H 1.912246 2.801736 2.510833 2.864208 3.514747 6 7 8 9 10 6 C 0.000000 7 O 1.172204 0.000000 8 O 2.963020 3.894300 0.000000 9 O 3.630673 4.330647 1.426710 0.000000 10 H 3.550627 4.032418 1.866646 0.961643 0.000000 11 O 2.881749 4.049476 2.236500 3.474625 4.001601 12 H 2.421088 3.522523 2.499202 3.823073 4.141695 11 12 11 O 0.000000 12 H 0.963160 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.735251 0.606213 0.360740 2 1 0 1.446971 0.711401 1.180612 3 6 0 -0.601836 0.090562 0.878549 4 1 0 -0.987895 0.788523 1.624105 5 1 0 -0.503728 -0.893496 1.337828 6 6 0 -1.631191 0.041363 -0.230092 7 8 0 -2.578401 -0.642545 -0.325624 8 8 0 1.289487 -0.287003 -0.605993 9 8 0 1.650329 -1.478710 0.090520 10 1 0 1.164916 -2.139371 -0.412131 11 8 0 0.632642 1.824073 -0.268589 12 1 0 -0.086061 1.777604 -0.908107 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6766947 1.9625284 1.4830876 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5788724156 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5741496093 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 -0.000381 -0.000245 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093520797 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000279951 0.000239604 0.000219187 2 1 0.000006965 -0.000025523 0.000050935 3 6 -0.000185795 -0.000179419 -0.000228514 4 1 -0.000004489 -0.000005493 0.000148629 5 1 0.000119541 -0.000112096 0.000054038 6 6 0.000730141 0.001371676 0.000580415 7 8 -0.000681651 -0.001200491 -0.000536651 8 8 0.000176174 -0.000023321 -0.000093188 9 8 0.000089029 0.000171745 0.000092293 10 1 -0.000022749 -0.000264655 -0.000365339 11 8 0.000355363 0.000151388 0.000107282 12 1 -0.000302578 -0.000123416 -0.000029089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371676 RMS 0.000403521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474069 RMS 0.000261049 Search for a local minimum. Step number 4 out of a maximum of 56 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 2 3 4 DE= -1.13D-05 DEPred=-1.14D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 5.0454D-01 1.6600D-01 Trust test= 9.87D-01 RLast= 5.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00400 0.00413 0.00713 0.01260 0.01548 Eigenvalues --- 0.04801 0.05374 0.05753 0.06008 0.09966 Eigenvalues --- 0.11355 0.13750 0.16103 0.16960 0.19571 Eigenvalues --- 0.20253 0.22146 0.25756 0.27484 0.29812 Eigenvalues --- 0.31452 0.34072 0.34339 0.34517 0.39703 Eigenvalues --- 0.43728 0.50657 0.53592 0.54687 1.24615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.58546900D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94173 0.12924 -0.07097 Iteration 1 RMS(Cart)= 0.00266261 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00003 -0.00002 0.00011 0.00009 2.06136 R2 2.87948 0.00012 0.00006 0.00035 0.00041 2.87988 R3 2.69880 0.00040 0.00001 0.00075 0.00076 2.69955 R4 2.59778 0.00001 0.00005 -0.00025 -0.00019 2.59759 R5 2.06322 0.00015 -0.00006 0.00043 0.00036 2.06358 R6 2.06052 0.00014 -0.00007 0.00052 0.00044 2.06096 R7 2.86035 -0.00006 0.00002 -0.00026 -0.00024 2.86011 R8 2.21515 0.00147 -0.00020 0.00104 0.00084 2.21598 R9 2.69609 0.00017 0.00001 -0.00049 -0.00049 2.69561 R10 1.81724 0.00041 -0.00010 0.00076 0.00066 1.81790 R11 1.82011 0.00029 -0.00006 0.00047 0.00041 1.82051 A1 1.92812 0.00000 -0.00005 -0.00045 -0.00050 1.92762 A2 1.89219 0.00000 -0.00012 0.00005 -0.00007 1.89212 A3 1.88322 -0.00003 -0.00002 -0.00003 -0.00006 1.88317 A4 1.93791 -0.00003 0.00008 -0.00007 0.00001 1.93792 A5 1.97129 0.00000 -0.00005 0.00021 0.00015 1.97145 A6 1.84748 0.00007 0.00017 0.00032 0.00049 1.84796 A7 1.90286 0.00001 -0.00001 -0.00020 -0.00021 1.90265 A8 1.94937 0.00001 0.00004 -0.00008 -0.00004 1.94933 A9 1.93783 -0.00013 0.00011 -0.00049 -0.00038 1.93745 A10 1.89771 -0.00003 -0.00003 -0.00048 -0.00051 1.89720 A11 1.85508 0.00005 -0.00002 0.00017 0.00015 1.85523 A12 1.91810 0.00009 -0.00010 0.00108 0.00098 1.91908 A13 2.25001 -0.00029 0.00026 -0.00067 -0.00041 2.24960 A14 1.86513 0.00044 0.00043 0.00112 0.00155 1.86668 A15 1.76298 0.00032 0.00043 0.00153 0.00196 1.76494 A16 1.89328 -0.00007 0.00028 -0.00056 -0.00028 1.89300 D1 1.02701 0.00000 0.00042 0.00069 0.00111 1.02812 D2 -1.07053 0.00003 0.00044 0.00147 0.00191 -1.06862 D3 3.06504 -0.00001 0.00046 0.00049 0.00095 3.06599 D4 3.12699 -0.00003 0.00029 0.00041 0.00070 3.12769 D5 1.02945 0.00000 0.00031 0.00119 0.00150 1.03095 D6 -1.11816 -0.00003 0.00032 0.00021 0.00054 -1.11762 D7 -1.08403 0.00004 0.00052 0.00091 0.00143 -1.08260 D8 3.10161 0.00007 0.00054 0.00169 0.00223 3.10384 D9 0.95400 0.00003 0.00056 0.00071 0.00127 0.95527 D10 0.92968 -0.00001 -0.00034 -0.00095 -0.00129 0.92839 D11 -1.19147 0.00001 -0.00025 -0.00039 -0.00063 -1.19210 D12 2.94641 -0.00001 -0.00034 -0.00080 -0.00114 2.94527 D13 -2.99758 0.00010 0.00025 0.00659 0.00685 -2.99073 D14 -0.86122 0.00007 0.00014 0.00614 0.00628 -0.85494 D15 1.26276 0.00008 0.00033 0.00639 0.00671 1.26947 D16 2.68985 -0.00002 0.00036 -0.00741 -0.00705 2.68280 D17 -1.52621 -0.00005 0.00040 -0.00782 -0.00742 -1.53363 D18 0.52434 -0.00001 0.00030 -0.00773 -0.00743 0.51691 D19 2.17311 0.00007 0.00002 -0.00217 -0.00215 2.17096 Item Value Threshold Converged? Maximum Force 0.001474 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.009219 0.000006 NO RMS Displacement 0.002664 0.000004 NO Predicted change in Energy=-3.205112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465119 0.664198 0.408049 2 1 0 1.378988 0.654018 1.003564 3 6 0 -0.301438 -0.640730 0.587023 4 1 0 -0.543691 -0.768936 1.644067 5 1 0 0.282616 -1.500001 0.255398 6 6 0 -1.622960 -0.599102 -0.149553 7 8 0 -2.253326 -1.488476 -0.581703 8 8 0 0.820752 0.866380 -0.960665 9 8 0 1.792524 -0.124983 -1.288731 10 1 0 1.378232 -0.547068 -2.047437 11 8 0 -0.265337 1.769602 0.774110 12 1 0 -1.131480 1.715098 0.355880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090825 0.000000 3 C 1.523969 2.161877 0.000000 4 H 2.144601 2.476235 1.092000 0.000000 5 H 2.177239 2.530135 1.090615 1.773595 0.000000 6 C 2.503382 3.451330 1.513505 2.100176 2.146351 7 O 3.606044 4.505225 2.427850 2.897350 2.670556 8 O 1.428541 2.053027 2.434344 3.364609 2.714435 9 O 2.294313 2.456108 2.858169 3.804455 2.560241 10 H 2.886235 3.278904 3.125771 4.167759 2.722408 11 O 1.374584 2.000245 2.417851 2.697866 3.355535 12 H 1.912129 2.801399 2.508450 2.859256 3.513776 6 7 8 9 10 6 C 0.000000 7 O 1.172647 0.000000 8 O 2.962645 3.890875 0.000000 9 O 3.631535 4.327575 1.426453 0.000000 10 H 3.551312 4.027758 1.868071 0.961992 0.000000 11 O 2.882195 4.050358 2.237151 3.475565 4.003674 12 H 2.419201 3.521432 2.502963 3.826283 4.146321 11 12 11 O 0.000000 12 H 0.963375 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.735230 0.606939 0.360044 2 1 0 1.447132 0.712198 1.179809 3 6 0 -0.602468 0.093696 0.879297 4 1 0 -0.987686 0.794058 1.623316 5 1 0 -0.505013 -0.889206 1.341734 6 6 0 -1.631569 0.043204 -0.229350 7 8 0 -2.576216 -0.644799 -0.326275 8 8 0 1.288269 -0.288888 -0.605551 9 8 0 1.649414 -1.480118 0.091094 10 1 0 1.161944 -2.142219 -0.408330 11 8 0 0.634189 1.824128 -0.270610 12 1 0 -0.088794 1.779542 -0.905747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6714792 1.9641098 1.4833240 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5447243041 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5400002897 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000578 0.000031 0.000154 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093524622 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000022810 -0.000004142 0.000225335 2 1 0.000019112 -0.000018587 -0.000007108 3 6 -0.000037692 -0.000180701 -0.000139185 4 1 0.000003560 0.000043133 0.000032363 5 1 0.000012291 0.000013551 0.000016177 6 6 0.000316196 0.000601521 0.000270252 7 8 -0.000271425 -0.000516966 -0.000239049 8 8 -0.000094974 0.000111936 -0.000155326 9 8 0.000134609 -0.000087284 0.000115277 10 1 -0.000066411 0.000017842 -0.000056997 11 8 0.000117757 0.000048715 -0.000081564 12 1 -0.000110213 -0.000029019 0.000019824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601521 RMS 0.000180347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625786 RMS 0.000104737 Search for a local minimum. Step number 5 out of a maximum of 56 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 2 3 4 5 DE= -3.83D-06 DEPred=-3.21D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4323D-02 Trust test= 1.19D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00331 0.00417 0.00756 0.01274 0.01354 Eigenvalues --- 0.04801 0.05408 0.05785 0.06095 0.09990 Eigenvalues --- 0.11297 0.13803 0.16844 0.17488 0.19604 Eigenvalues --- 0.20248 0.22183 0.25124 0.29672 0.30965 Eigenvalues --- 0.32608 0.34094 0.34422 0.35605 0.39670 Eigenvalues --- 0.44476 0.50857 0.53716 0.56295 1.08663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.86430354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40783 -0.34207 -0.16268 0.09692 Iteration 1 RMS(Cart)= 0.00270591 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06136 0.00001 0.00006 0.00000 0.00006 2.06142 R2 2.87988 0.00002 0.00008 0.00013 0.00021 2.88009 R3 2.69955 0.00009 0.00030 0.00013 0.00043 2.69998 R4 2.59759 0.00000 -0.00014 0.00008 -0.00006 2.59753 R5 2.06358 0.00003 0.00023 -0.00009 0.00014 2.06372 R6 2.06096 -0.00001 0.00027 -0.00023 0.00004 2.06100 R7 2.86011 -0.00005 -0.00013 -0.00012 -0.00025 2.85986 R8 2.21598 0.00063 0.00063 0.00009 0.00072 2.21670 R9 2.69561 0.00008 -0.00015 0.00014 -0.00002 2.69559 R10 1.81790 0.00007 0.00040 -0.00017 0.00024 1.81814 R11 1.82051 0.00009 0.00025 0.00002 0.00027 1.82079 A1 1.92762 0.00000 -0.00012 0.00013 0.00001 1.92762 A2 1.89212 0.00001 0.00014 -0.00035 -0.00021 1.89191 A3 1.88317 0.00000 -0.00001 0.00049 0.00049 1.88365 A4 1.93792 -0.00006 -0.00010 -0.00043 -0.00053 1.93739 A5 1.97145 0.00006 0.00013 0.00030 0.00042 1.97187 A6 1.84796 -0.00002 -0.00002 -0.00015 -0.00018 1.84779 A7 1.90265 -0.00002 -0.00007 -0.00037 -0.00044 1.90221 A8 1.94933 0.00000 -0.00007 0.00002 -0.00005 1.94928 A9 1.93745 -0.00006 -0.00031 -0.00006 -0.00037 1.93708 A10 1.89720 0.00001 -0.00015 0.00025 0.00010 1.89730 A11 1.85523 0.00003 0.00009 0.00014 0.00023 1.85546 A12 1.91908 0.00004 0.00051 0.00003 0.00054 1.91962 A13 2.24960 -0.00015 -0.00055 -0.00003 -0.00059 2.24901 A14 1.86668 -0.00014 0.00004 -0.00027 -0.00023 1.86646 A15 1.76494 -0.00011 0.00019 -0.00048 -0.00028 1.76466 A16 1.89300 0.00002 -0.00050 0.00088 0.00037 1.89338 D1 1.02812 0.00003 -0.00006 0.00218 0.00212 1.03024 D2 -1.06862 0.00003 0.00022 0.00210 0.00232 -1.06630 D3 3.06599 0.00002 -0.00018 0.00210 0.00192 3.06792 D4 3.12769 0.00001 -0.00004 0.00155 0.00151 3.12920 D5 1.03095 0.00001 0.00024 0.00147 0.00171 1.03266 D6 -1.11762 0.00000 -0.00015 0.00146 0.00131 -1.11631 D7 -1.08260 -0.00002 -0.00005 0.00125 0.00120 -1.08140 D8 3.10384 -0.00002 0.00023 0.00117 0.00140 3.10524 D9 0.95527 -0.00002 -0.00017 0.00117 0.00100 0.95627 D10 0.92839 0.00001 -0.00001 0.00039 0.00038 0.92877 D11 -1.19210 0.00003 0.00011 0.00073 0.00085 -1.19125 D12 2.94527 0.00000 0.00003 0.00072 0.00076 2.94603 D13 -2.99073 0.00003 0.00225 0.00227 0.00452 -2.98621 D14 -0.85494 0.00007 0.00217 0.00297 0.00515 -0.84979 D15 1.26947 0.00002 0.00211 0.00251 0.00462 1.27410 D16 2.68280 -0.00001 -0.00320 -0.00360 -0.00680 2.67599 D17 -1.53363 -0.00005 -0.00340 -0.00400 -0.00740 -1.54103 D18 0.51691 0.00000 -0.00326 -0.00361 -0.00687 0.51004 D19 2.17096 0.00003 -0.00032 0.00196 0.00164 2.17260 Item Value Threshold Converged? Maximum Force 0.000626 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.010256 0.000006 NO RMS Displacement 0.002707 0.000004 NO Predicted change in Energy=-9.644651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465282 0.664591 0.408255 2 1 0 1.379730 0.654172 1.002938 3 6 0 -0.301463 -0.640267 0.587880 4 1 0 -0.544449 -0.767000 1.645011 5 1 0 0.283032 -1.499864 0.257814 6 6 0 -1.622224 -0.598797 -0.149793 7 8 0 -2.249184 -1.488543 -0.587130 8 8 0 0.820116 0.865747 -0.961055 9 8 0 1.790565 -0.126910 -1.289078 10 1 0 1.375757 -0.547922 -2.048258 11 8 0 -0.264523 1.770550 0.773817 12 1 0 -1.132637 1.714241 0.359599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090858 0.000000 3 C 1.524079 2.162004 0.000000 4 H 2.144429 2.476783 1.092075 0.000000 5 H 2.177317 2.529393 1.090635 1.773734 0.000000 6 C 2.503048 3.451152 1.513371 2.100289 2.146640 7 O 3.604872 4.504284 2.427723 2.899862 2.669490 8 O 1.428769 2.053096 2.434177 3.364444 2.714814 9 O 2.294295 2.456057 2.857113 3.804062 2.559401 10 H 2.886799 3.279458 3.125831 4.168384 2.723639 11 O 1.374554 2.000592 2.418259 2.697499 3.355843 12 H 1.912454 2.801718 2.507324 2.855662 3.513538 6 7 8 9 10 6 C 0.000000 7 O 1.173027 0.000000 8 O 2.961091 3.886271 0.000000 9 O 3.628744 4.320457 1.426443 0.000000 10 H 3.548894 4.019933 1.867942 0.962118 0.000000 11 O 2.882744 4.051265 2.237161 3.475526 4.003741 12 H 2.418537 3.521477 2.505456 3.827935 4.148156 11 12 11 O 0.000000 12 H 0.963519 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736549 0.606774 0.359660 2 1 0 1.449382 0.710343 1.178876 3 6 0 -0.602222 0.097222 0.880109 4 1 0 -0.985662 0.800245 1.622646 5 1 0 -0.506577 -0.884811 1.344810 6 6 0 -1.631089 0.046849 -0.228578 7 8 0 -2.573901 -0.644122 -0.326841 8 8 0 1.286314 -0.291791 -0.605596 9 8 0 1.643457 -1.483610 0.092083 10 1 0 1.154637 -2.144557 -0.407792 11 8 0 0.638680 1.823488 -0.272343 12 1 0 -0.087618 1.781976 -0.904116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6660513 1.9677124 1.4847905 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5703798290 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5656543006 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000478 0.000011 0.000880 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093525813 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000034388 -0.000027728 0.000040127 2 1 -0.000017543 0.000011786 0.000002436 3 6 0.000023379 -0.000080873 0.000011047 4 1 -0.000006566 0.000035409 -0.000017114 5 1 -0.000017942 0.000042288 -0.000003049 6 6 -0.000039603 -0.000043759 0.000002082 7 8 0.000054930 0.000062054 0.000013440 8 8 -0.000110296 0.000133516 -0.000046987 9 8 0.000088896 -0.000144682 -0.000029833 10 1 0.000008126 0.000053108 0.000047466 11 8 -0.000007449 -0.000018057 -0.000054671 12 1 0.000058455 -0.000023061 0.000035057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144682 RMS 0.000052989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125128 RMS 0.000034623 Search for a local minimum. Step number 6 out of a maximum of 56 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 2 3 4 5 6 DE= -1.19D-06 DEPred=-9.64D-07 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7300D-02 Trust test= 1.23D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00417 0.00715 0.01249 0.01299 Eigenvalues --- 0.04810 0.05497 0.05813 0.06085 0.10001 Eigenvalues --- 0.11167 0.13794 0.17120 0.17306 0.19593 Eigenvalues --- 0.20358 0.22129 0.24654 0.29640 0.31340 Eigenvalues --- 0.31452 0.34092 0.34428 0.35424 0.40042 Eigenvalues --- 0.44295 0.50811 0.53795 0.58909 1.23727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.76074703D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19365 -0.18374 -0.01332 -0.00786 0.01128 Iteration 1 RMS(Cart)= 0.00106992 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06142 -0.00001 0.00001 -0.00003 -0.00002 2.06141 R2 2.88009 -0.00002 0.00003 -0.00001 0.00002 2.88011 R3 2.69998 0.00003 0.00009 0.00012 0.00021 2.70019 R4 2.59753 -0.00007 -0.00001 -0.00015 -0.00016 2.59738 R5 2.06372 -0.00002 0.00004 -0.00004 0.00000 2.06372 R6 2.06100 -0.00004 0.00001 -0.00010 -0.00008 2.06092 R7 2.85986 -0.00002 -0.00005 -0.00004 -0.00009 2.85976 R8 2.21670 -0.00008 0.00019 -0.00012 0.00007 2.21677 R9 2.69559 0.00013 0.00004 0.00026 0.00030 2.69589 R10 1.81814 -0.00006 0.00006 -0.00010 -0.00004 1.81810 R11 1.82079 -0.00007 0.00007 -0.00012 -0.00005 1.82073 A1 1.92762 0.00000 0.00002 0.00004 0.00005 1.92768 A2 1.89191 0.00000 -0.00003 0.00002 -0.00001 1.89190 A3 1.88365 -0.00001 0.00008 -0.00014 -0.00006 1.88359 A4 1.93739 0.00002 -0.00011 0.00015 0.00004 1.93742 A5 1.97187 0.00000 0.00009 -0.00003 0.00006 1.97194 A6 1.84779 -0.00001 -0.00005 -0.00004 -0.00009 1.84769 A7 1.90221 -0.00001 -0.00008 -0.00011 -0.00020 1.90201 A8 1.94928 0.00000 -0.00001 -0.00004 -0.00005 1.94922 A9 1.93708 -0.00003 -0.00009 -0.00018 -0.00027 1.93681 A10 1.89730 0.00002 0.00003 0.00027 0.00030 1.89760 A11 1.85546 0.00001 0.00005 -0.00004 0.00001 1.85548 A12 1.91962 0.00002 0.00011 0.00011 0.00022 1.91984 A13 2.24901 0.00000 -0.00019 0.00012 -0.00007 2.24894 A14 1.86646 -0.00008 -0.00010 -0.00016 -0.00026 1.86620 A15 1.76466 -0.00006 -0.00012 -0.00015 -0.00026 1.76440 A16 1.89338 -0.00004 0.00002 -0.00016 -0.00015 1.89323 D1 1.03024 0.00000 0.00041 -0.00006 0.00035 1.03060 D2 -1.06630 -0.00001 0.00044 -0.00030 0.00014 -1.06616 D3 3.06792 -0.00001 0.00037 -0.00028 0.00009 3.06801 D4 3.12920 0.00001 0.00032 0.00009 0.00041 3.12961 D5 1.03266 0.00000 0.00034 -0.00015 0.00019 1.03285 D6 -1.11631 0.00000 0.00027 -0.00013 0.00015 -1.11617 D7 -1.08140 0.00001 0.00023 0.00012 0.00035 -1.08105 D8 3.10524 -0.00001 0.00026 -0.00012 0.00014 3.10538 D9 0.95627 0.00000 0.00019 -0.00010 0.00009 0.95636 D10 0.92877 0.00001 0.00016 -0.00003 0.00013 0.92891 D11 -1.19125 0.00000 0.00023 -0.00018 0.00005 -1.19121 D12 2.94603 -0.00001 0.00022 -0.00021 0.00001 2.94604 D13 -2.98621 0.00001 0.00073 0.00110 0.00182 -2.98439 D14 -0.84979 0.00001 0.00086 0.00102 0.00189 -0.84790 D15 1.27410 0.00002 0.00074 0.00116 0.00191 1.27600 D16 2.67599 -0.00001 -0.00129 -0.00262 -0.00391 2.67208 D17 -1.54103 -0.00003 -0.00141 -0.00287 -0.00428 -1.54531 D18 0.51004 0.00001 -0.00129 -0.00252 -0.00380 0.50624 D19 2.17260 0.00002 0.00083 0.00120 0.00203 2.17462 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.004006 0.000006 NO RMS Displacement 0.001070 0.000004 NO Predicted change in Energy=-1.866289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465230 0.664569 0.408188 2 1 0 1.379830 0.654361 1.002625 3 6 0 -0.301556 -0.640188 0.588465 4 1 0 -0.544506 -0.766168 1.645693 5 1 0 0.282877 -1.499880 0.258685 6 6 0 -1.622310 -0.598564 -0.149111 7 8 0 -2.247766 -1.488037 -0.589250 8 8 0 0.819728 0.865317 -0.961387 9 8 0 1.790070 -0.127781 -1.289094 10 1 0 1.375783 -0.547670 -2.049154 11 8 0 -0.264309 1.770687 0.773496 12 1 0 -1.133071 1.713354 0.360845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090850 0.000000 3 C 1.524091 2.162047 0.000000 4 H 2.144294 2.476794 1.092074 0.000000 5 H 2.177257 2.529329 1.090591 1.773890 0.000000 6 C 2.502781 3.450966 1.513321 2.100256 2.146721 7 O 3.604018 4.503709 2.427673 2.901235 2.668950 8 O 1.428881 2.053182 2.434310 3.364482 2.714948 9 O 2.294294 2.456016 2.857042 3.804044 2.559278 10 H 2.887414 3.279976 3.127149 4.169789 2.725302 11 O 1.374472 2.000470 2.418252 2.697197 3.355749 12 H 1.912264 2.801432 2.506470 2.853993 3.512865 6 7 8 9 10 6 C 0.000000 7 O 1.173065 0.000000 8 O 2.960792 3.884107 0.000000 9 O 3.628434 4.317893 1.426603 0.000000 10 H 3.549833 4.018174 1.867877 0.962098 0.000000 11 O 2.882485 4.050983 2.237107 3.475475 4.004002 12 H 2.417515 3.520530 2.506170 3.828423 4.149056 11 12 11 O 0.000000 12 H 0.963491 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736669 0.606868 0.359405 2 1 0 1.449931 0.710422 1.178238 3 6 0 -0.602208 0.098367 0.880645 4 1 0 -0.984924 0.802286 1.622705 5 1 0 -0.506888 -0.883399 1.345874 6 6 0 -1.631200 0.048098 -0.227862 7 8 0 -2.572503 -0.644821 -0.327329 8 8 0 1.285556 -0.292497 -0.605772 9 8 0 1.642137 -1.484244 0.092645 10 1 0 1.154161 -2.145219 -0.407978 11 8 0 0.639365 1.823261 -0.273124 12 1 0 -0.088290 1.782327 -0.903328 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6641749 1.9690417 1.4854345 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5831528488 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5784276154 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000002 0.000122 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526043 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 0.000014672 -0.000003350 -0.000003180 2 1 -0.000002805 -0.000005303 -0.000009213 3 6 0.000031158 -0.000035914 0.000022922 4 1 0.000000605 0.000025177 -0.000020055 5 1 -0.000013322 0.000020589 -0.000006337 6 6 -0.000077429 -0.000136065 -0.000057525 7 8 0.000075283 0.000129102 0.000049615 8 8 -0.000066663 0.000050382 0.000015785 9 8 0.000041635 -0.000082251 -0.000025614 10 1 0.000008247 0.000033636 0.000037235 11 8 -0.000037165 -0.000002429 -0.000024124 12 1 0.000025784 0.000006429 0.000020491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136065 RMS 0.000046994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156983 RMS 0.000029569 Search for a local minimum. Step number 7 out of a maximum of 56 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 2 3 4 5 6 7 DE= -2.30D-07 DEPred=-1.87D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.99D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00427 0.00648 0.01224 0.01286 Eigenvalues --- 0.04810 0.05581 0.05673 0.06096 0.10065 Eigenvalues --- 0.10964 0.13800 0.16961 0.17507 0.19736 Eigenvalues --- 0.20439 0.22034 0.25416 0.28922 0.29827 Eigenvalues --- 0.32002 0.34115 0.34407 0.35026 0.40155 Eigenvalues --- 0.45208 0.51434 0.54046 0.55317 1.26057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.01640441D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37879 -0.34055 -0.12658 0.08057 0.00776 Iteration 1 RMS(Cart)= 0.00062930 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06141 -0.00001 -0.00001 -0.00001 -0.00002 2.06138 R2 2.88011 -0.00001 -0.00002 -0.00001 -0.00003 2.88008 R3 2.70019 -0.00003 0.00003 -0.00005 -0.00002 2.70018 R4 2.59738 0.00001 -0.00004 0.00003 -0.00001 2.59737 R5 2.06372 -0.00002 -0.00003 -0.00004 -0.00007 2.06366 R6 2.06092 -0.00002 -0.00008 0.00000 -0.00007 2.06084 R7 2.85976 0.00001 -0.00002 0.00002 0.00000 2.85976 R8 2.21677 -0.00016 -0.00001 -0.00010 -0.00011 2.21666 R9 2.69589 0.00006 0.00019 0.00009 0.00028 2.69617 R10 1.81810 -0.00005 -0.00007 -0.00002 -0.00008 1.81802 R11 1.82073 -0.00003 -0.00005 -0.00002 -0.00006 1.82067 A1 1.92768 0.00000 0.00007 -0.00009 -0.00002 1.92766 A2 1.89190 0.00000 -0.00001 -0.00006 -0.00006 1.89184 A3 1.88359 0.00000 -0.00001 0.00009 0.00008 1.88367 A4 1.93742 -0.00001 -0.00001 -0.00008 -0.00009 1.93733 A5 1.97194 0.00000 0.00002 0.00003 0.00006 1.97199 A6 1.84769 0.00001 -0.00008 0.00012 0.00004 1.84773 A7 1.90201 -0.00001 -0.00007 -0.00012 -0.00019 1.90182 A8 1.94922 0.00000 -0.00002 0.00003 0.00002 1.94924 A9 1.93681 -0.00001 -0.00009 -0.00011 -0.00019 1.93661 A10 1.89760 0.00001 0.00017 0.00012 0.00029 1.89790 A11 1.85548 0.00001 0.00000 0.00003 0.00003 1.85551 A12 1.91984 0.00000 0.00001 0.00004 0.00005 1.91989 A13 2.24894 0.00003 -0.00003 0.00016 0.00013 2.24907 A14 1.86620 -0.00005 -0.00024 0.00000 -0.00024 1.86596 A15 1.76440 -0.00003 -0.00029 0.00004 -0.00025 1.76415 A16 1.89323 0.00001 -0.00002 0.00009 0.00007 1.89330 D1 1.03060 0.00001 0.00015 0.00049 0.00064 1.03124 D2 -1.06616 0.00000 0.00000 0.00040 0.00039 -1.06576 D3 3.06801 0.00001 0.00006 0.00040 0.00046 3.06847 D4 3.12961 0.00000 0.00019 0.00031 0.00049 3.13010 D5 1.03285 -0.00001 0.00003 0.00021 0.00024 1.03309 D6 -1.11617 0.00000 0.00010 0.00021 0.00031 -1.11586 D7 -1.08105 0.00000 0.00010 0.00042 0.00052 -1.08053 D8 3.10538 -0.00001 -0.00006 0.00033 0.00027 3.10565 D9 0.95636 0.00000 0.00001 0.00033 0.00033 0.95669 D10 0.92891 0.00000 0.00021 -0.00006 0.00015 0.92906 D11 -1.19121 0.00000 0.00013 0.00015 0.00027 -1.19093 D12 2.94604 0.00000 0.00015 0.00008 0.00023 2.94627 D13 -2.98439 0.00000 0.00015 0.00056 0.00071 -2.98369 D14 -0.84790 0.00001 0.00025 0.00053 0.00078 -0.84713 D15 1.27600 0.00000 0.00020 0.00052 0.00072 1.27673 D16 2.67208 0.00000 -0.00102 -0.00052 -0.00154 2.67054 D17 -1.54531 -0.00001 -0.00115 -0.00070 -0.00186 -1.54717 D18 0.50624 0.00001 -0.00095 -0.00052 -0.00146 0.50478 D19 2.17462 0.00001 0.00135 0.00008 0.00143 2.17605 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.002221 0.000006 NO RMS Displacement 0.000629 0.000004 NO Predicted change in Energy=-5.546892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465209 0.664598 0.408197 2 1 0 1.379956 0.654424 1.002387 3 6 0 -0.301492 -0.640151 0.588751 4 1 0 -0.544623 -0.765569 1.645967 5 1 0 0.282988 -1.499866 0.259243 6 6 0 -1.622099 -0.598564 -0.149091 7 8 0 -2.246926 -1.487810 -0.590425 8 8 0 0.819445 0.865070 -0.961477 9 8 0 1.789561 -0.128528 -1.288975 10 1 0 1.375539 -0.547487 -2.049635 11 8 0 -0.264248 1.770774 0.773474 12 1 0 -1.133311 1.713110 0.361585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 C 1.524074 2.162010 0.000000 4 H 2.144112 2.476809 1.092040 0.000000 5 H 2.177223 2.529144 1.090551 1.774017 0.000000 6 C 2.502599 3.450828 1.513322 2.100257 2.146727 7 O 3.603580 4.503387 2.427694 2.901882 2.668810 8 O 1.428873 2.053120 2.434213 3.364288 2.714934 9 O 2.294199 2.455835 2.856591 3.803699 2.558771 10 H 2.887696 3.280160 3.127635 4.170379 2.726098 11 O 1.374467 2.000510 2.418279 2.696830 3.355740 12 H 1.912280 2.801419 2.506266 2.853076 3.512776 6 7 8 9 10 6 C 0.000000 7 O 1.173006 0.000000 8 O 2.960293 3.882829 0.000000 9 O 3.627629 4.316115 1.426750 0.000000 10 H 3.549720 4.016934 1.867792 0.962053 0.000000 11 O 2.882473 4.050877 2.237129 3.475511 4.004146 12 H 2.417342 3.520278 2.506576 3.828728 4.149532 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736916 0.606843 0.359238 2 1 0 1.450485 0.710078 1.177827 3 6 0 -0.602022 0.099042 0.880952 4 1 0 -0.984269 0.803624 1.622573 5 1 0 -0.506983 -0.882538 1.346537 6 6 0 -1.631037 0.048720 -0.227533 7 8 0 -2.571813 -0.644739 -0.327522 8 8 0 1.285018 -0.293016 -0.605913 9 8 0 1.640806 -1.484909 0.092958 10 1 0 1.153302 -2.145653 -0.408343 11 8 0 0.640055 1.823172 -0.273471 12 1 0 -0.088199 1.782787 -0.902965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629229 1.9700314 1.4858963 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5961922367 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5914669671 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000011 0.000156 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526104 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 0.000014817 -0.000000263 -0.000021411 2 1 0.000000523 0.000001962 0.000003031 3 6 0.000003991 -0.000006349 0.000018737 4 1 -0.000002322 0.000002373 -0.000002907 5 1 -0.000001960 0.000003437 -0.000000976 6 6 -0.000030310 -0.000051899 -0.000021669 7 8 0.000021334 0.000044562 0.000014689 8 8 -0.000011850 0.000008731 0.000010868 9 8 0.000008066 -0.000006691 -0.000001829 10 1 0.000000613 0.000004565 0.000004016 11 8 -0.000002847 -0.000002694 -0.000001212 12 1 -0.000000055 0.000002267 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051899 RMS 0.000015259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051015 RMS 0.000009237 Search for a local minimum. Step number 8 out of a maximum of 56 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 2 3 4 5 6 7 8 DE= -6.05D-08 DEPred=-5.55D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00425 0.00635 0.01225 0.01339 Eigenvalues --- 0.04810 0.05535 0.05722 0.06111 0.10092 Eigenvalues --- 0.10958 0.13815 0.16827 0.17601 0.19774 Eigenvalues --- 0.21059 0.21847 0.25480 0.27945 0.29945 Eigenvalues --- 0.32452 0.34119 0.34407 0.35871 0.39227 Eigenvalues --- 0.45211 0.51418 0.53924 0.57021 1.08036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.40821520D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05836 0.02415 -0.13493 0.04610 0.00631 Iteration 1 RMS(Cart)= 0.00012617 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 2.06138 0.00000 -0.00001 0.00001 0.00000 2.06139 R2 2.88008 0.00001 -0.00001 0.00005 0.00003 2.88012 R3 2.70018 -0.00001 -0.00001 -0.00002 -0.00004 2.70014 R4 2.59737 0.00000 -0.00001 0.00001 0.00000 2.59737 R5 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06364 R6 2.06084 0.00000 -0.00002 0.00000 -0.00002 2.06083 R7 2.85976 0.00001 0.00001 0.00003 0.00004 2.85980 R8 2.21666 -0.00005 -0.00004 -0.00001 -0.00005 2.21661 R9 2.69617 0.00001 0.00005 0.00000 0.00004 2.69621 R10 1.81802 0.00000 -0.00002 0.00001 -0.00001 1.81800 R11 1.82067 0.00000 -0.00003 0.00002 -0.00001 1.82066 A1 1.92766 0.00000 0.00001 0.00001 0.00001 1.92767 A2 1.89184 0.00000 0.00001 0.00001 0.00002 1.89186 A3 1.88367 0.00000 -0.00003 0.00001 -0.00002 1.88365 A4 1.93733 0.00001 0.00003 0.00003 0.00006 1.93739 A5 1.97199 -0.00001 -0.00001 -0.00002 -0.00004 1.97196 A6 1.84773 -0.00001 0.00000 -0.00004 -0.00004 1.84769 A7 1.90182 0.00000 0.00000 -0.00001 -0.00001 1.90181 A8 1.94924 0.00000 0.00000 0.00000 0.00000 1.94924 A9 1.93661 0.00000 -0.00001 -0.00002 -0.00003 1.93658 A10 1.89790 0.00000 0.00004 0.00001 0.00005 1.89795 A11 1.85551 0.00000 -0.00001 0.00000 -0.00001 1.85550 A12 1.91989 0.00000 -0.00001 0.00001 -0.00001 1.91988 A13 2.24907 0.00002 0.00004 0.00005 0.00009 2.24916 A14 1.86596 0.00000 -0.00003 0.00001 -0.00002 1.86593 A15 1.76415 -0.00001 -0.00003 -0.00003 -0.00006 1.76408 A16 1.89330 0.00000 -0.00003 0.00004 0.00001 1.89331 D1 1.03124 0.00000 -0.00005 0.00011 0.00005 1.03130 D2 -1.06576 0.00000 -0.00010 0.00009 -0.00001 -1.06577 D3 3.06847 0.00000 -0.00007 0.00009 0.00002 3.06849 D4 3.13010 0.00000 -0.00002 0.00015 0.00012 3.13023 D5 1.03309 0.00000 -0.00007 0.00013 0.00006 1.03316 D6 -1.11586 0.00000 -0.00004 0.00013 0.00009 -1.11577 D7 -1.08053 0.00000 -0.00001 0.00010 0.00009 -1.08044 D8 3.10565 0.00000 -0.00006 0.00009 0.00003 3.10568 D9 0.95669 0.00000 -0.00003 0.00009 0.00006 0.95675 D10 0.92906 0.00000 0.00001 -0.00011 -0.00010 0.92896 D11 -1.19093 0.00000 -0.00002 -0.00014 -0.00016 -1.19110 D12 2.94627 0.00000 -0.00002 -0.00011 -0.00013 2.94614 D13 -2.98369 0.00000 -0.00009 0.00003 -0.00005 -2.98374 D14 -0.84713 0.00000 -0.00011 0.00004 -0.00007 -0.84720 D15 1.27673 0.00000 -0.00009 0.00004 -0.00005 1.27668 D16 2.67054 0.00000 -0.00001 -0.00013 -0.00014 2.67040 D17 -1.54717 0.00000 -0.00003 -0.00014 -0.00017 -1.54734 D18 0.50478 0.00000 0.00001 -0.00012 -0.00012 0.50466 D19 2.17605 0.00000 0.00018 0.00016 0.00033 2.17639 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-5.266181D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465214 0.664539 0.408166 2 1 0 1.379979 0.654400 1.002331 3 6 0 -0.301519 -0.640197 0.588836 4 1 0 -0.544670 -0.765497 1.646055 5 1 0 0.282925 -1.499942 0.259372 6 6 0 -1.622138 -0.598602 -0.149024 7 8 0 -2.246998 -1.487752 -0.590433 8 8 0 0.819371 0.865017 -0.961507 9 8 0 1.789623 -0.128487 -1.288984 10 1 0 1.375740 -0.547287 -2.049799 11 8 0 -0.264232 1.770725 0.773437 12 1 0 -1.133295 1.713083 0.361550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090839 0.000000 3 C 1.524092 2.162036 0.000000 4 H 2.144117 2.476846 1.092032 0.000000 5 H 2.177234 2.529171 1.090543 1.774038 0.000000 6 C 2.502603 3.450847 1.513341 2.100262 2.146734 7 O 3.603560 4.503407 2.427738 2.901973 2.668862 8 O 1.428854 2.053120 2.434261 3.364307 2.715023 9 O 2.294182 2.455778 2.856735 3.803835 2.558992 10 H 2.887763 3.280178 3.127975 4.170723 2.726549 11 O 1.374468 2.000501 2.418267 2.696763 3.355728 12 H 1.912289 2.801420 2.506279 2.853032 3.512784 6 7 8 9 10 6 C 0.000000 7 O 1.172978 0.000000 8 O 2.960284 3.882762 0.000000 9 O 3.627759 4.316235 1.426772 0.000000 10 H 3.550050 4.017270 1.867760 0.962046 0.000000 11 O 2.882457 4.050824 2.237082 3.475473 4.004167 12 H 2.417343 3.520221 2.506512 3.828720 4.149595 11 12 11 O 0.000000 12 H 0.963453 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736868 0.606849 0.359230 2 1 0 1.450469 0.710159 1.177785 3 6 0 -0.602065 0.099064 0.881024 4 1 0 -0.984319 0.803725 1.622555 5 1 0 -0.507005 -0.882475 1.346672 6 6 0 -1.631082 0.048633 -0.227480 7 8 0 -2.571779 -0.644873 -0.327568 8 8 0 1.284970 -0.292969 -0.605932 9 8 0 1.641007 -1.484783 0.092994 10 1 0 1.153766 -2.145617 -0.408430 11 8 0 0.639935 1.823152 -0.273520 12 1 0 -0.088306 1.782712 -0.903021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629806 1.9699626 1.4858922 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5953977791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5906726875 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000000 -0.000032 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 0.000004117 0.000005518 -0.000014429 2 1 0.000000009 -0.000000794 0.000000948 3 6 0.000000169 -0.000001326 0.000002455 4 1 -0.000000356 0.000000440 0.000000783 5 1 0.000001836 -0.000002069 -0.000000653 6 6 -0.000001957 -0.000003817 -0.000002845 7 8 0.000000640 0.000002811 -0.000000177 8 8 -0.000000388 -0.000003264 0.000010057 9 8 -0.000000187 0.000001248 0.000001354 10 1 0.000001104 -0.000002272 -0.000001323 11 8 -0.000002602 0.000003533 0.000006124 12 1 -0.000002384 -0.000000009 -0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014429 RMS 0.000003727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009168 RMS 0.000002300 Search for a local minimum. Step number 9 out of a maximum of 56 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 2 3 4 5 6 7 8 9 DE= -7.06D-09 DEPred=-5.27D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.60D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00427 0.00636 0.01242 0.01348 Eigenvalues --- 0.04812 0.05425 0.05761 0.06261 0.10235 Eigenvalues --- 0.10862 0.13824 0.16994 0.17796 0.19583 Eigenvalues --- 0.21081 0.22524 0.24445 0.28012 0.30071 Eigenvalues --- 0.31285 0.34141 0.34480 0.35616 0.38549 Eigenvalues --- 0.45365 0.51637 0.53953 0.58393 1.07067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.45069243D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95116 0.08996 -0.07064 0.02331 0.00621 Iteration 1 RMS(Cart)= 0.00002070 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88012 0.00000 0.00000 0.00002 0.00001 2.88013 R3 2.70014 -0.00001 -0.00001 -0.00002 -0.00003 2.70012 R4 2.59737 0.00001 0.00000 0.00001 0.00001 2.59738 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00001 0.00001 2.06083 R7 2.85980 0.00000 0.00000 0.00001 0.00001 2.85981 R8 2.21661 0.00000 -0.00001 0.00000 -0.00001 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81800 0.00000 0.00000 0.00001 0.00000 1.81800 R11 1.82066 0.00000 0.00000 0.00001 0.00000 1.82067 A1 1.92767 0.00000 0.00000 -0.00001 -0.00001 1.92766 A2 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A3 1.88365 0.00000 0.00000 -0.00001 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97196 0.00000 0.00000 -0.00001 -0.00001 1.97195 A6 1.84769 0.00000 0.00001 0.00002 0.00002 1.84771 A7 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A8 1.94924 0.00000 0.00000 0.00000 0.00000 1.94924 A9 1.93658 0.00000 0.00000 -0.00001 -0.00001 1.93657 A10 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A11 1.85550 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91988 0.00000 -0.00001 0.00001 0.00000 1.91988 A13 2.24916 0.00000 0.00001 0.00001 0.00002 2.24918 A14 1.86593 0.00000 0.00000 0.00000 0.00000 1.86593 A15 1.76408 0.00000 0.00000 0.00001 0.00001 1.76410 A16 1.89331 0.00000 0.00000 -0.00001 0.00000 1.89331 D1 1.03130 0.00000 0.00000 -0.00001 -0.00001 1.03129 D2 -1.06577 0.00000 0.00000 -0.00001 -0.00001 -1.06579 D3 3.06849 0.00000 0.00000 -0.00001 -0.00001 3.06848 D4 3.13023 0.00000 -0.00001 -0.00001 -0.00001 3.13021 D5 1.03316 0.00000 -0.00001 -0.00001 -0.00002 1.03313 D6 -1.11577 0.00000 0.00000 -0.00001 -0.00002 -1.11579 D7 -1.08044 0.00000 0.00000 0.00001 0.00001 -1.08043 D8 3.10568 0.00000 0.00000 0.00001 0.00000 3.10568 D9 0.95675 0.00000 0.00000 0.00001 0.00001 0.95676 D10 0.92896 0.00000 0.00000 0.00000 0.00000 0.92896 D11 -1.19110 0.00000 0.00001 0.00001 0.00002 -1.19108 D12 2.94614 0.00000 0.00001 0.00000 0.00001 2.94616 D13 -2.98374 0.00000 -0.00005 0.00001 -0.00004 -2.98378 D14 -0.84720 0.00000 -0.00005 -0.00001 -0.00006 -0.84726 D15 1.27668 0.00000 -0.00005 0.00000 -0.00005 1.27663 D16 2.67040 0.00000 0.00010 -0.00007 0.00003 2.67043 D17 -1.54734 0.00000 0.00010 -0.00008 0.00003 -1.54731 D18 0.50466 0.00000 0.00010 -0.00007 0.00003 0.50469 D19 2.17639 0.00000 -0.00003 0.00000 -0.00003 2.17636 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.725433D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465213 0.664548 0.408159 2 1 0 1.379976 0.654407 1.002329 3 6 0 -0.301507 -0.640202 0.588828 4 1 0 -0.544650 -0.765511 1.646048 5 1 0 0.282943 -1.499942 0.259349 6 6 0 -1.622134 -0.598604 -0.149028 7 8 0 -2.247020 -1.487736 -0.590426 8 8 0 0.819372 0.865023 -0.961500 9 8 0 1.789620 -0.128488 -1.288973 10 1 0 1.375734 -0.547313 -2.049774 11 8 0 -0.264249 1.770723 0.773455 12 1 0 -1.133298 1.713095 0.361533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090840 0.000000 3 C 1.524097 2.162032 0.000000 4 H 2.144122 2.476838 1.092032 0.000000 5 H 2.177242 2.529174 1.090546 1.774044 0.000000 6 C 2.502604 3.450844 1.513346 2.100268 2.146742 7 O 3.603568 4.503415 2.427751 2.901980 2.668891 8 O 1.428841 2.053110 2.434254 3.364298 2.715012 9 O 2.294170 2.455768 2.856711 3.803808 2.558957 10 H 2.887748 3.280164 3.127936 4.170681 2.726489 11 O 1.374474 2.000505 2.418271 2.696761 3.355737 12 H 1.912292 2.801425 2.506301 2.853063 3.512803 6 7 8 9 10 6 C 0.000000 7 O 1.172975 0.000000 8 O 2.960282 3.882774 0.000000 9 O 3.627747 4.316247 1.426774 0.000000 10 H 3.550025 4.017268 1.867772 0.962047 0.000000 11 O 2.882453 4.050815 2.237096 3.475484 4.004180 12 H 2.417351 3.520216 2.506504 3.828713 4.149589 11 12 11 O 0.000000 12 H 0.963455 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736876 0.606844 0.359220 2 1 0 1.450477 0.710153 1.177776 3 6 0 -0.602049 0.099038 0.881030 4 1 0 -0.984298 0.803687 1.622577 5 1 0 -0.506975 -0.882511 1.346660 6 6 0 -1.631078 0.048620 -0.227471 7 8 0 -2.571788 -0.644860 -0.327571 8 8 0 1.284973 -0.292959 -0.605939 9 8 0 1.641009 -1.484777 0.092983 10 1 0 1.153750 -2.145616 -0.408419 11 8 0 0.639914 1.823166 -0.273503 12 1 0 -0.088308 1.782709 -0.903029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629803 1.9699609 1.4858911 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5953753782 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5906502681 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000002 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 0.000002256 0.000001160 -0.000004477 2 1 -0.000000440 0.000000164 0.000001093 3 6 -0.000001389 -0.000001513 -0.000000030 4 1 -0.000000463 0.000000308 0.000000093 5 1 0.000000708 -0.000000423 0.000000382 6 6 0.000001813 0.000002956 0.000001624 7 8 -0.000001175 -0.000003244 -0.000002612 8 8 0.000000047 -0.000001630 0.000002872 9 8 0.000000204 0.000002107 0.000001814 10 1 0.000000239 -0.000000639 -0.000000531 11 8 -0.000000274 0.000000944 0.000001107 12 1 -0.000001524 -0.000000189 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004477 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003721 RMS 0.000000882 Search for a local minimum. Step number 10 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 DE= -4.51D-10 DEPred=-4.73D-10 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00429 0.00638 0.01152 0.01352 Eigenvalues --- 0.04814 0.05358 0.05718 0.06526 0.10103 Eigenvalues --- 0.10817 0.13840 0.16987 0.17782 0.19292 Eigenvalues --- 0.20720 0.23042 0.24807 0.28575 0.29163 Eigenvalues --- 0.31132 0.34144 0.34420 0.35311 0.37771 Eigenvalues --- 0.44427 0.51814 0.54019 0.55063 1.13477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.27006 -0.24020 -0.04324 0.03085 -0.01747 Iteration 1 RMS(Cart)= 0.00003820 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88013 0.00000 0.00000 0.00001 0.00001 2.88014 R3 2.70012 0.00000 0.00000 -0.00001 -0.00001 2.70010 R4 2.59738 0.00000 0.00000 0.00000 0.00000 2.59738 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06084 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 -0.00001 0.00000 2.69621 R10 1.81800 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92766 0.00000 0.00000 0.00000 -0.00001 1.92765 A2 1.89186 0.00000 0.00000 0.00001 0.00001 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A6 1.84771 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90181 0.00000 0.00000 0.00000 -0.00001 1.90181 A8 1.94924 0.00000 0.00000 0.00000 0.00000 1.94924 A9 1.93657 0.00000 -0.00001 -0.00001 -0.00001 1.93656 A10 1.89795 0.00000 0.00000 0.00000 0.00001 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91988 0.00000 0.00000 0.00001 0.00001 1.91989 A13 2.24918 0.00000 0.00001 0.00000 0.00001 2.24919 A14 1.86593 0.00000 0.00000 0.00000 0.00000 1.86593 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00001 0.00000 1.89331 D1 1.03129 0.00000 0.00000 0.00002 0.00002 1.03131 D2 -1.06579 0.00000 -0.00001 0.00002 0.00002 -1.06577 D3 3.06848 0.00000 -0.00001 0.00002 0.00001 3.06849 D4 3.13021 0.00000 0.00000 0.00002 0.00002 3.13023 D5 1.03313 0.00000 0.00000 0.00002 0.00002 1.03315 D6 -1.11579 0.00000 0.00000 0.00002 0.00002 -1.11577 D7 -1.08043 0.00000 0.00000 0.00002 0.00003 -1.08040 D8 3.10568 0.00000 0.00000 0.00002 0.00002 3.10570 D9 0.95676 0.00000 0.00000 0.00002 0.00002 0.95678 D10 0.92896 0.00000 0.00000 -0.00002 -0.00002 0.92895 D11 -1.19108 0.00000 0.00000 -0.00001 -0.00001 -1.19109 D12 2.94616 0.00000 0.00000 -0.00001 -0.00001 2.94614 D13 -2.98378 0.00000 0.00001 0.00002 0.00003 -2.98375 D14 -0.84726 0.00000 0.00000 0.00001 0.00002 -0.84725 D15 1.27663 0.00000 0.00001 0.00001 0.00002 1.27664 D16 2.67043 0.00000 -0.00004 -0.00009 -0.00014 2.67029 D17 -1.54731 0.00000 -0.00005 -0.00010 -0.00015 -1.54746 D18 0.50469 0.00000 -0.00004 -0.00009 -0.00014 0.50456 D19 2.17636 0.00000 0.00002 -0.00005 -0.00003 2.17632 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.213858D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465215 0.664551 0.408153 2 1 0 1.379986 0.654409 1.002313 3 6 0 -0.301504 -0.640203 0.588844 4 1 0 -0.544647 -0.765488 1.646067 5 1 0 0.282949 -1.499948 0.259379 6 6 0 -1.622131 -0.598603 -0.149014 7 8 0 -2.246969 -1.487717 -0.590516 8 8 0 0.819349 0.865016 -0.961507 9 8 0 1.789604 -0.128484 -1.288987 10 1 0 1.375698 -0.547345 -2.049759 11 8 0 -0.264245 1.770726 0.773460 12 1 0 -1.133307 1.713087 0.361567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144123 2.476840 1.092033 0.000000 5 H 2.177248 2.529169 1.090547 1.774049 0.000000 6 C 2.502600 3.450840 1.513347 2.100270 2.146750 7 O 3.603545 4.503400 2.427757 2.902037 2.668886 8 O 1.428833 2.053109 2.434252 3.364293 2.715022 9 O 2.294165 2.455762 2.856718 3.803820 2.558977 10 H 2.887733 3.280149 3.127915 4.170664 2.726476 11 O 1.374476 2.000508 2.418274 2.696748 3.355743 12 H 1.912295 2.801428 2.506298 2.853033 3.512808 6 7 8 9 10 6 C 0.000000 7 O 1.172975 0.000000 8 O 2.960262 3.882692 0.000000 9 O 3.627739 4.316167 1.426773 0.000000 10 H 3.549991 4.017139 1.867774 0.962048 0.000000 11 O 2.882453 4.050812 2.237096 3.475483 4.004177 12 H 2.417345 3.520207 2.506515 3.828724 4.149597 11 12 11 O 0.000000 12 H 0.963457 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736890 0.606840 0.359208 2 1 0 1.450504 0.710140 1.177754 3 6 0 -0.602046 0.099083 0.881054 4 1 0 -0.984265 0.803771 1.622579 5 1 0 -0.506991 -0.882455 1.346715 6 6 0 -1.631082 0.048664 -0.227442 7 8 0 -2.571746 -0.644872 -0.327590 8 8 0 1.284936 -0.292991 -0.605943 9 8 0 1.640964 -1.484804 0.092990 10 1 0 1.153650 -2.145640 -0.408365 11 8 0 0.639949 1.823159 -0.273529 12 1 0 -0.088298 1.782722 -0.903028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629145 1.9700046 1.4859124 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5958229602 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5910978138 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000001 0.000007 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000180 -0.000000464 -0.000000081 2 1 -0.000000635 0.000000548 0.000000520 3 6 -0.000001106 -0.000000756 -0.000000381 4 1 -0.000000264 0.000000192 -0.000000047 5 1 0.000000063 0.000000180 0.000000508 6 6 0.000002356 0.000002541 0.000000389 7 8 -0.000000779 -0.000002823 -0.000001481 8 8 0.000000618 -0.000000279 -0.000000032 9 8 -0.000000101 0.000000973 0.000000844 10 1 0.000000720 0.000000082 0.000000567 11 8 -0.000000733 -0.000000036 -0.000000023 12 1 0.000000042 -0.000000158 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002823 RMS 0.000000923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002772 RMS 0.000000524 Search for a local minimum. Step number 11 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 DE= 1.18D-10 DEPred=-1.21D-10 R=-9.75D-01 Trust test=-9.75D-01 RLast= 2.59D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00483 0.00645 0.01086 0.01372 Eigenvalues --- 0.04810 0.05289 0.05639 0.06529 0.10233 Eigenvalues --- 0.10712 0.13911 0.17027 0.17833 0.19621 Eigenvalues --- 0.20550 0.23332 0.24979 0.27335 0.29070 Eigenvalues --- 0.31889 0.34159 0.34459 0.36290 0.38748 Eigenvalues --- 0.43920 0.51960 0.54028 0.56071 1.05610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92096 0.10055 -0.01900 -0.01254 0.01003 Iteration 1 RMS(Cart)= 0.00001294 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59738 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97195 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A8 1.94924 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91989 0.00000 0.00000 0.00000 0.00000 1.91989 A13 2.24919 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86593 0.00000 0.00000 0.00000 0.00000 1.86593 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03131 0.00000 -0.00001 0.00002 0.00001 1.03132 D2 -1.06577 0.00000 -0.00001 0.00002 0.00002 -1.06575 D3 3.06849 0.00000 -0.00001 0.00002 0.00002 3.06851 D4 3.13023 0.00000 -0.00001 0.00003 0.00002 3.13026 D5 1.03315 0.00000 0.00000 0.00003 0.00002 1.03318 D6 -1.11577 0.00000 0.00000 0.00003 0.00002 -1.11575 D7 -1.08040 0.00000 -0.00001 0.00003 0.00002 -1.08038 D8 3.10570 0.00000 0.00000 0.00003 0.00002 3.10572 D9 0.95678 0.00000 0.00000 0.00003 0.00002 0.95680 D10 0.92895 0.00000 0.00000 0.00001 0.00000 0.92895 D11 -1.19109 0.00000 0.00000 0.00000 0.00000 -1.19109 D12 2.94614 0.00000 0.00000 0.00000 0.00000 2.94615 D13 -2.98375 0.00000 -0.00001 -0.00001 -0.00002 -2.98377 D14 -0.84725 0.00000 -0.00001 -0.00001 -0.00002 -0.84727 D15 1.27664 0.00000 -0.00001 -0.00001 -0.00002 1.27662 D16 2.67029 0.00000 0.00003 0.00000 0.00003 2.67032 D17 -1.54746 0.00000 0.00003 -0.00001 0.00002 -1.54744 D18 0.50456 0.00000 0.00003 0.00000 0.00002 0.50458 D19 2.17632 0.00000 -0.00001 0.00000 -0.00001 2.17631 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.004705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664549 0.408155 2 1 0 1.379988 0.654405 1.002316 3 6 0 -0.301504 -0.640204 0.588845 4 1 0 -0.544660 -0.765481 1.646066 5 1 0 0.282952 -1.499952 0.259395 6 6 0 -1.622120 -0.598608 -0.149032 7 8 0 -2.246962 -1.487729 -0.590517 8 8 0 0.819347 0.865021 -0.961503 9 8 0 1.789597 -0.128479 -1.288995 10 1 0 1.375680 -0.547343 -2.049760 11 8 0 -0.264240 1.770724 0.773469 12 1 0 -1.133296 1.713097 0.361559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524104 2.162033 0.000000 4 H 2.144123 2.476845 1.092033 0.000000 5 H 2.177250 2.529165 1.090547 1.774048 0.000000 6 C 2.502599 3.450840 1.513346 2.100272 2.146749 7 O 3.603549 4.503401 2.427756 2.902030 2.668888 8 O 1.428832 2.053111 2.434253 3.364293 2.715034 9 O 2.294164 2.455767 2.856720 3.803828 2.558990 10 H 2.887727 3.280150 3.127907 4.170662 2.726484 11 O 1.374477 2.000506 2.418274 2.696738 3.355744 12 H 1.912294 2.801427 2.506304 2.853033 3.512817 6 7 8 9 10 6 C 0.000000 7 O 1.172976 0.000000 8 O 2.960250 3.882694 0.000000 9 O 3.627719 4.316160 1.426771 0.000000 10 H 3.549957 4.017120 1.867773 0.962049 0.000000 11 O 2.882461 4.050823 2.237094 3.475482 4.004172 12 H 2.417361 3.520226 2.506500 3.828711 4.149579 11 12 11 O 0.000000 12 H 0.963457 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736896 0.606835 0.359209 2 1 0 1.450507 0.710132 1.177758 3 6 0 -0.602049 0.099097 0.881052 4 1 0 -0.984269 0.803802 1.622561 5 1 0 -0.507006 -0.882432 1.346734 6 6 0 -1.631072 0.048663 -0.227454 7 8 0 -2.571753 -0.644855 -0.327584 8 8 0 1.284934 -0.293001 -0.605939 9 8 0 1.640945 -1.484818 0.092992 10 1 0 1.153613 -2.145646 -0.408359 11 8 0 0.639971 1.823155 -0.273530 12 1 0 -0.088261 1.782717 -0.903047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629105 1.9700080 1.4859132 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5958760565 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5911508997 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000463 -0.000000294 0.000001020 2 1 -0.000000521 0.000000409 0.000000190 3 6 0.000000155 -0.000000329 -0.000001083 4 1 -0.000000505 0.000000212 -0.000000416 5 1 0.000000015 0.000000364 0.000000414 6 6 0.000000006 0.000000263 0.000001376 7 8 0.000000735 -0.000000837 -0.000001602 8 8 0.000000425 0.000000002 0.000000004 9 8 0.000000245 0.000000200 0.000000248 10 1 0.000001000 0.000000206 0.000000842 11 8 -0.000001107 -0.000000176 -0.000000488 12 1 0.000000015 -0.000000020 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000253 Search for a local minimum. Step number 12 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 DE= 8.38D-11 DEPred=-3.00D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 8.45D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00616 0.00769 0.01222 0.01401 Eigenvalues --- 0.04772 0.05473 0.06115 0.06456 0.10354 Eigenvalues --- 0.10723 0.14572 0.16975 0.17856 0.19982 Eigenvalues --- 0.20623 0.23454 0.24787 0.26614 0.29209 Eigenvalues --- 0.31941 0.34176 0.34489 0.36522 0.39624 Eigenvalues --- 0.43833 0.52009 0.54115 0.60312 1.02677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.05595325D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.68378 0.74976 -0.51236 0.06441 0.01441 Iteration 1 RMS(Cart)= 0.00002030 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90181 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93655 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91989 0.00000 0.00000 0.00000 0.00000 1.91990 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86593 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03132 0.00000 0.00000 0.00000 0.00001 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00001 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00001 3.13026 D5 1.03318 0.00000 0.00000 0.00000 0.00001 1.03318 D6 -1.11575 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 0.00001 -1.08038 D8 3.10572 0.00000 0.00000 0.00000 0.00001 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95680 D10 0.92895 0.00000 -0.00001 0.00001 0.00000 0.92895 D11 -1.19109 0.00000 -0.00001 0.00001 0.00000 -1.19109 D12 2.94615 0.00000 0.00000 0.00001 0.00000 2.94615 D13 -2.98377 0.00000 0.00002 -0.00002 0.00000 -2.98377 D14 -0.84727 0.00000 0.00002 -0.00002 0.00000 -0.84727 D15 1.27662 0.00000 0.00002 -0.00002 0.00000 1.27662 D16 2.67032 0.00000 -0.00007 -0.00001 -0.00008 2.67024 D17 -1.54744 0.00000 -0.00007 -0.00001 -0.00008 -1.54752 D18 0.50458 0.00000 -0.00007 -0.00001 -0.00008 0.50450 D19 2.17631 0.00000 -0.00001 -0.00001 -0.00002 2.17628 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.166638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664550 0.408155 2 1 0 1.379992 0.654407 1.002311 3 6 0 -0.301503 -0.640204 0.588853 4 1 0 -0.544656 -0.765472 1.646076 5 1 0 0.282954 -1.499954 0.259408 6 6 0 -1.622118 -0.598607 -0.149021 7 8 0 -2.246930 -1.487721 -0.590565 8 8 0 0.819338 0.865019 -0.961505 9 8 0 1.789586 -0.128479 -1.289002 10 1 0 1.375655 -0.547359 -2.049751 11 8 0 -0.264239 1.770725 0.773473 12 1 0 -1.133297 1.713097 0.361568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524105 2.162034 0.000000 4 H 2.144121 2.476844 1.092033 0.000000 5 H 2.177251 2.529163 1.090547 1.774049 0.000000 6 C 2.502596 3.450837 1.513345 2.100272 2.146751 7 O 3.603535 4.503391 2.427756 2.902058 2.668879 8 O 1.428831 2.053110 2.434253 3.364291 2.715038 9 O 2.294163 2.455767 2.856720 3.803830 2.558994 10 H 2.887719 3.280144 3.127892 4.170648 2.726471 11 O 1.374478 2.000507 2.418275 2.696733 3.355745 12 H 1.912295 2.801428 2.506305 2.853026 3.512819 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960243 3.882651 0.000000 9 O 3.627712 4.316110 1.426770 0.000000 10 H 3.549936 4.017042 1.867774 0.962049 0.000000 11 O 2.882459 4.050819 2.237094 3.475482 4.004168 12 H 2.417358 3.520223 2.506500 3.828711 4.149574 11 12 11 O 0.000000 12 H 0.963457 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736902 0.606833 0.359204 2 1 0 1.450521 0.710126 1.177748 3 6 0 -0.602048 0.099121 0.881063 4 1 0 -0.984251 0.803844 1.622563 5 1 0 -0.507016 -0.882404 1.346758 6 6 0 -1.631074 0.048692 -0.227439 7 8 0 -2.571728 -0.644860 -0.327595 8 8 0 1.284918 -0.293018 -0.605940 9 8 0 1.640914 -1.484836 0.092995 10 1 0 1.153553 -2.145658 -0.408333 11 8 0 0.639991 1.823151 -0.273543 12 1 0 -0.088247 1.782719 -0.903053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628736 1.9700345 1.4859257 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5961818623 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5914566858 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000001064 -0.000000342 0.000001718 2 1 -0.000000527 0.000000421 0.000000210 3 6 -0.000000354 0.000000189 0.000000351 4 1 -0.000000227 0.000000107 -0.000000142 5 1 -0.000000180 0.000000271 0.000000286 6 6 0.000000859 -0.000000590 -0.000002275 7 8 0.000000437 -0.000000150 0.000000427 8 8 0.000000486 0.000000395 -0.000000658 9 8 0.000000301 -0.000000054 0.000000200 10 1 0.000001003 0.000000309 0.000000926 11 8 -0.000000806 -0.000000525 -0.000000553 12 1 0.000000071 -0.000000032 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002275 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001081 RMS 0.000000355 Search for a local minimum. Step number 13 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.52D-10 DEPred=-3.17D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00609 0.00831 0.01315 0.01642 Eigenvalues --- 0.04792 0.05370 0.05995 0.06287 0.10030 Eigenvalues --- 0.10976 0.14215 0.16300 0.16979 0.18116 Eigenvalues --- 0.21057 0.21986 0.23633 0.26492 0.29235 Eigenvalues --- 0.29738 0.34174 0.34400 0.34930 0.38369 Eigenvalues --- 0.44680 0.51510 0.53877 0.55169 0.99716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.64406594D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.74907 0.51709 -0.56173 0.31108 -0.01551 Iteration 1 RMS(Cart)= 0.00001673 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06084 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93655 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91990 0.00000 0.00000 0.00000 0.00000 1.91989 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13026 D5 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D6 -1.11574 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 -0.00001 -1.08038 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95680 D10 0.92895 0.00000 0.00001 0.00000 0.00001 0.92896 D11 -1.19109 0.00000 0.00000 0.00000 0.00000 -1.19109 D12 2.94615 0.00000 0.00000 0.00000 0.00000 2.94615 D13 -2.98377 0.00000 -0.00001 0.00000 -0.00002 -2.98379 D14 -0.84727 0.00000 -0.00001 0.00000 -0.00002 -0.84729 D15 1.27662 0.00000 -0.00001 0.00000 -0.00002 1.27660 D16 2.67024 0.00000 0.00007 0.00000 0.00007 2.67031 D17 -1.54752 0.00000 0.00007 0.00000 0.00007 -1.54745 D18 0.50450 0.00000 0.00007 0.00000 0.00007 0.50457 D19 2.17628 0.00000 0.00001 0.00000 0.00001 2.17629 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.348199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664548 0.408158 2 1 0 1.379989 0.654404 1.002318 3 6 0 -0.301504 -0.640205 0.588847 4 1 0 -0.544661 -0.765479 1.646068 5 1 0 0.282953 -1.499954 0.259400 6 6 0 -1.622116 -0.598609 -0.149032 7 8 0 -2.246952 -1.487731 -0.590525 8 8 0 0.819346 0.865023 -0.961500 9 8 0 1.789592 -0.128477 -1.288999 10 1 0 1.375667 -0.547344 -2.049758 11 8 0 -0.264241 1.770722 0.773473 12 1 0 -1.133291 1.713102 0.361551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144120 2.476844 1.092032 0.000000 5 H 2.177250 2.529165 1.090547 1.774048 0.000000 6 C 2.502597 3.450838 1.513345 2.100271 2.146748 7 O 3.603546 4.503398 2.427754 2.902032 2.668884 8 O 1.428832 2.053111 2.434254 3.364292 2.715038 9 O 2.294166 2.455772 2.856720 3.803830 2.558994 10 H 2.887724 3.280150 3.127900 4.170656 2.726482 11 O 1.374477 2.000507 2.418273 2.696733 3.355743 12 H 1.912294 2.801428 2.506310 2.853039 3.512821 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960247 3.882687 0.000000 9 O 3.627713 4.316147 1.426770 0.000000 10 H 3.549942 4.017096 1.867773 0.962048 0.000000 11 O 2.882459 4.050821 2.237093 3.475482 4.004168 12 H 2.417365 3.520231 2.506490 3.828704 4.149565 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736897 0.606835 0.359210 2 1 0 1.450509 0.710131 1.177758 3 6 0 -0.602050 0.099104 0.881053 4 1 0 -0.984267 0.803816 1.622557 5 1 0 -0.507013 -0.882422 1.346742 6 6 0 -1.631070 0.048669 -0.227454 7 8 0 -2.571748 -0.644853 -0.327585 8 8 0 1.284933 -0.293005 -0.605936 9 8 0 1.640934 -1.484825 0.092992 10 1 0 1.153591 -2.145648 -0.408354 11 8 0 0.639977 1.823153 -0.273533 12 1 0 -0.088245 1.782711 -0.903060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629026 1.9700152 1.4859164 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5959949453 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5912697822 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000003 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000340 0.000000066 0.000000422 2 1 -0.000000464 0.000000391 0.000000430 3 6 0.000000175 0.000000012 -0.000000571 4 1 -0.000000627 0.000000100 -0.000000267 5 1 0.000000279 0.000000037 0.000000265 6 6 -0.000000511 -0.000000529 0.000000517 7 8 0.000000857 -0.000000287 -0.000001209 8 8 0.000000297 0.000000280 0.000000000 9 8 0.000000362 0.000000147 0.000000684 10 1 0.000000894 0.000000007 0.000000527 11 8 -0.000000581 -0.000000088 -0.000000261 12 1 -0.000000341 -0.000000135 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000174 Search for a local minimum. Step number 14 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.19D-10 DEPred=-2.35D-11 R= 5.06D+00 Trust test= 5.06D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00547 0.00656 0.01274 0.01652 Eigenvalues --- 0.04748 0.05029 0.05625 0.06645 0.10023 Eigenvalues --- 0.11010 0.14648 0.16677 0.17286 0.18565 Eigenvalues --- 0.20616 0.23458 0.24696 0.26094 0.29429 Eigenvalues --- 0.31345 0.33946 0.34375 0.36343 0.39117 Eigenvalues --- 0.43987 0.47795 0.52547 0.54268 1.04858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.18037554D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56858 0.63058 0.03350 -0.48305 0.25039 Iteration 1 RMS(Cart)= 0.00000558 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91989 0.00000 0.00000 0.00000 0.00000 1.91989 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13026 D5 1.03318 0.00000 0.00000 0.00000 0.00001 1.03319 D6 -1.11574 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 0.00000 -1.08038 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95681 D10 0.92896 0.00000 0.00000 0.00000 0.00001 0.92896 D11 -1.19109 0.00000 0.00000 0.00000 0.00001 -1.19108 D12 2.94615 0.00000 0.00000 0.00000 0.00001 2.94616 D13 -2.98379 0.00000 0.00000 -0.00001 -0.00001 -2.98380 D14 -0.84729 0.00000 0.00000 -0.00001 -0.00001 -0.84730 D15 1.27660 0.00000 0.00000 -0.00001 -0.00001 1.27659 D16 2.67031 0.00000 0.00000 0.00000 -0.00001 2.67030 D17 -1.54745 0.00000 0.00000 0.00000 -0.00001 -1.54746 D18 0.50457 0.00000 0.00000 0.00000 -0.00001 0.50456 D19 2.17629 0.00000 0.00000 0.00000 0.00000 2.17629 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.084773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465219 0.664548 0.408160 2 1 0 1.379989 0.654404 1.002320 3 6 0 -0.301503 -0.640205 0.588848 4 1 0 -0.544664 -0.765476 1.646068 5 1 0 0.282954 -1.499954 0.259405 6 6 0 -1.622114 -0.598611 -0.149035 7 8 0 -2.246944 -1.487734 -0.590532 8 8 0 0.819346 0.865025 -0.961499 9 8 0 1.789586 -0.128480 -1.289002 10 1 0 1.375657 -0.547344 -2.049759 11 8 0 -0.264240 1.770722 0.773476 12 1 0 -1.133287 1.713106 0.361548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144119 2.476845 1.092032 0.000000 5 H 2.177250 2.529163 1.090547 1.774047 0.000000 6 C 2.502597 3.450838 1.513345 2.100271 2.146748 7 O 3.603545 4.503397 2.427753 2.902034 2.668882 8 O 1.428833 2.053111 2.434254 3.364292 2.715041 9 O 2.294166 2.455775 2.856718 3.803830 2.558993 10 H 2.887723 3.280153 3.127896 4.170653 2.726482 11 O 1.374477 2.000506 2.418273 2.696730 3.355743 12 H 1.912294 2.801428 2.506312 2.853040 3.512824 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960245 3.882683 0.000000 9 O 3.627705 4.316134 1.426770 0.000000 10 H 3.549930 4.017078 1.867774 0.962048 0.000000 11 O 2.882462 4.050824 2.237093 3.475483 4.004166 12 H 2.417371 3.520237 2.506486 3.828699 4.149559 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736900 0.606834 0.359210 2 1 0 1.450513 0.710128 1.177759 3 6 0 -0.602050 0.099112 0.881054 4 1 0 -0.984264 0.803830 1.622552 5 1 0 -0.507018 -0.882412 1.346748 6 6 0 -1.631068 0.048675 -0.227455 7 8 0 -2.571746 -0.644848 -0.327585 8 8 0 1.284932 -0.293010 -0.605935 9 8 0 1.640919 -1.484835 0.092993 10 1 0 1.153570 -2.145652 -0.408353 11 8 0 0.639988 1.823152 -0.273535 12 1 0 -0.088230 1.782710 -0.903068 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628935 1.9700215 1.4859187 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5960588799 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5913337116 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000331 0.000000147 0.000000158 2 1 -0.000000457 0.000000328 0.000000473 3 6 0.000000097 0.000000032 -0.000000220 4 1 -0.000000564 0.000000039 -0.000000188 5 1 0.000000276 0.000000008 0.000000189 6 6 -0.000000119 -0.000000520 -0.000000212 7 8 0.000000517 -0.000000250 -0.000000785 8 8 0.000000100 0.000000097 0.000000099 9 8 0.000000593 0.000000324 0.000000854 10 1 0.000000859 -0.000000024 0.000000404 11 8 -0.000000495 0.000000024 -0.000000261 12 1 -0.000000477 -0.000000205 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000111 Search for a local minimum. Step number 15 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 13 15 DE= 5.87D-11 DEPred=-6.08D-12 R=-9.65D+00 Trust test=-9.65D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00317 0.00440 0.00656 0.01026 0.01654 Eigenvalues --- 0.04786 0.05412 0.05850 0.06527 0.10167 Eigenvalues --- 0.11282 0.14813 0.16675 0.18317 0.19127 Eigenvalues --- 0.21199 0.23419 0.23489 0.27784 0.29529 Eigenvalues --- 0.30361 0.34004 0.34344 0.35816 0.38236 Eigenvalues --- 0.43688 0.51616 0.52483 0.54085 0.94301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.46611 0.46113 0.16267 -0.19137 0.10146 Iteration 1 RMS(Cart)= 0.00000387 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91989 0.00000 0.00000 0.00000 0.00000 1.91990 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13026 D5 1.03319 0.00000 0.00000 0.00000 0.00000 1.03318 D6 -1.11574 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 0.00000 -1.08038 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95681 0.00000 0.00000 0.00000 0.00000 0.95680 D10 0.92896 0.00000 0.00000 0.00000 0.00000 0.92896 D11 -1.19108 0.00000 0.00000 0.00000 0.00000 -1.19108 D12 2.94616 0.00000 0.00000 0.00000 0.00000 2.94615 D13 -2.98380 0.00000 0.00001 0.00000 0.00001 -2.98379 D14 -0.84730 0.00000 0.00001 0.00000 0.00001 -0.84729 D15 1.27659 0.00000 0.00001 0.00000 0.00001 1.27660 D16 2.67030 0.00000 -0.00001 0.00000 -0.00001 2.67029 D17 -1.54746 0.00000 -0.00001 0.00000 -0.00001 -1.54747 D18 0.50456 0.00000 -0.00001 0.00000 -0.00001 0.50455 D19 2.17629 0.00000 0.00000 0.00000 0.00000 2.17629 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.244114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664548 0.408159 2 1 0 1.379989 0.654404 1.002318 3 6 0 -0.301503 -0.640205 0.588848 4 1 0 -0.544660 -0.765477 1.646069 5 1 0 0.282953 -1.499954 0.259402 6 6 0 -1.622117 -0.598609 -0.149029 7 8 0 -2.246946 -1.487730 -0.590534 8 8 0 0.819345 0.865023 -0.961501 9 8 0 1.789589 -0.128478 -1.289000 10 1 0 1.375662 -0.547347 -2.049757 11 8 0 -0.264240 1.770722 0.773474 12 1 0 -1.133290 1.713103 0.361552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144119 2.476844 1.092032 0.000000 5 H 2.177250 2.529164 1.090547 1.774048 0.000000 6 C 2.502597 3.450838 1.513345 2.100270 2.146749 7 O 3.603543 4.503396 2.427754 2.902037 2.668882 8 O 1.428833 2.053111 2.434254 3.364292 2.715040 9 O 2.294166 2.455772 2.856719 3.803829 2.558994 10 H 2.887723 3.280150 3.127897 4.170653 2.726480 11 O 1.374477 2.000506 2.418274 2.696732 3.355744 12 H 1.912294 2.801428 2.506311 2.853038 3.512822 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960248 3.882680 0.000000 9 O 3.627712 4.316136 1.426770 0.000000 10 H 3.549940 4.017081 1.867774 0.962048 0.000000 11 O 2.882460 4.050822 2.237093 3.475482 4.004168 12 H 2.417366 3.520232 2.506490 3.828703 4.149565 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736898 0.606834 0.359209 2 1 0 1.450512 0.710129 1.177757 3 6 0 -0.602050 0.099109 0.881055 4 1 0 -0.984263 0.803824 1.622556 5 1 0 -0.507015 -0.882417 1.346746 6 6 0 -1.631071 0.048676 -0.227451 7 8 0 -2.571743 -0.644853 -0.327587 8 8 0 1.284930 -0.293008 -0.605937 9 8 0 1.640926 -1.484830 0.092993 10 1 0 1.153579 -2.145651 -0.408349 11 8 0 0.639982 1.823152 -0.273535 12 1 0 -0.088239 1.782712 -0.903062 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628952 1.9700201 1.4859185 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5960399112 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5913147444 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000346 0.000000027 0.000000060 2 1 -0.000000435 0.000000300 0.000000505 3 6 -0.000000223 0.000000056 0.000000175 4 1 -0.000000434 0.000000012 -0.000000117 5 1 0.000000115 0.000000108 0.000000251 6 6 0.000000572 -0.000000165 -0.000001230 7 8 0.000000287 -0.000000576 -0.000000263 8 8 0.000000372 0.000000303 0.000000250 9 8 0.000000224 0.000000092 0.000000671 10 1 0.000000886 0.000000043 0.000000497 11 8 -0.000000643 -0.000000062 -0.000000175 12 1 -0.000000375 -0.000000139 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000124 Search for a local minimum. Step number 16 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.58D-11 DEPred=-3.24D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00541 0.00702 0.01060 0.03017 Eigenvalues --- 0.04591 0.05513 0.06140 0.06297 0.10213 Eigenvalues --- 0.11240 0.14831 0.15830 0.18049 0.19413 Eigenvalues --- 0.20499 0.23175 0.23532 0.26073 0.28859 Eigenvalues --- 0.29793 0.34078 0.34401 0.34825 0.38064 Eigenvalues --- 0.44267 0.52163 0.53110 0.54067 0.98207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.46623411D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28548 0.43812 0.17294 0.07966 0.02381 Iteration 1 RMS(Cart)= 0.00000261 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59738 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13026 D5 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D6 -1.11574 0.00000 0.00000 0.00000 0.00000 -1.11575 D7 -1.08038 0.00000 0.00000 0.00000 0.00000 -1.08038 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95680 D10 0.92896 0.00000 0.00000 0.00000 0.00000 0.92896 D11 -1.19108 0.00000 0.00000 0.00000 0.00000 -1.19108 D12 2.94615 0.00000 0.00000 0.00000 0.00000 2.94616 D13 -2.98379 0.00000 0.00000 0.00000 0.00000 -2.98379 D14 -0.84729 0.00000 0.00000 0.00000 0.00000 -0.84729 D15 1.27660 0.00000 0.00000 0.00000 0.00000 1.27660 D16 2.67029 0.00000 0.00000 0.00000 0.00001 2.67030 D17 -1.54747 0.00000 0.00000 0.00000 0.00001 -1.54746 D18 0.50455 0.00000 0.00000 0.00000 0.00001 0.50456 D19 2.17629 0.00000 0.00000 0.00001 0.00001 2.17630 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.051176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664548 0.408159 2 1 0 1.379988 0.654404 1.002319 3 6 0 -0.301503 -0.640205 0.588847 4 1 0 -0.544661 -0.765478 1.646068 5 1 0 0.282953 -1.499954 0.259401 6 6 0 -1.622117 -0.598610 -0.149029 7 8 0 -2.246949 -1.487732 -0.590529 8 8 0 0.819347 0.865024 -0.961500 9 8 0 1.789588 -0.128480 -1.288999 10 1 0 1.375665 -0.547344 -2.049760 11 8 0 -0.264241 1.770722 0.773474 12 1 0 -1.133289 1.713104 0.361549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144119 2.476843 1.092032 0.000000 5 H 2.177250 2.529165 1.090547 1.774048 0.000000 6 C 2.502598 3.450839 1.513345 2.100269 2.146749 7 O 3.603545 4.503397 2.427754 2.902034 2.668883 8 O 1.428833 2.053111 2.434255 3.364292 2.715040 9 O 2.294165 2.455772 2.856717 3.803827 2.558990 10 H 2.887726 3.280153 3.127900 4.170656 2.726483 11 O 1.374477 2.000506 2.418273 2.696732 3.355744 12 H 1.912294 2.801427 2.506311 2.853040 3.512822 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960250 3.882686 0.000000 9 O 3.627711 4.316139 1.426771 0.000000 10 H 3.549944 4.017090 1.867775 0.962048 0.000000 11 O 2.882460 4.050822 2.237093 3.475482 4.004169 12 H 2.417367 3.520233 2.506489 3.828701 4.149564 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736898 0.606834 0.359210 2 1 0 1.450511 0.710130 1.177758 3 6 0 -0.602050 0.099106 0.881053 4 1 0 -0.984264 0.803819 1.622556 5 1 0 -0.507014 -0.882420 1.346743 6 6 0 -1.631071 0.048674 -0.227452 7 8 0 -2.571746 -0.644852 -0.327586 8 8 0 1.284933 -0.293006 -0.605937 9 8 0 1.640926 -1.484829 0.092993 10 1 0 1.153585 -2.145651 -0.408355 11 8 0 0.639981 1.823153 -0.273533 12 1 0 -0.088239 1.782711 -0.903063 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628984 1.9700181 1.4859175 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5960174505 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5912922868 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.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 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000257 0.000000130 -0.000000140 2 1 -0.000000436 0.000000290 0.000000457 3 6 -0.000000215 0.000000011 0.000000111 4 1 -0.000000402 0.000000028 -0.000000063 5 1 0.000000115 0.000000093 0.000000241 6 6 0.000000251 -0.000000195 -0.000000388 7 8 0.000000540 -0.000000531 -0.000001022 8 8 0.000000096 -0.000000110 0.000000324 9 8 0.000000589 0.000000391 0.000000601 10 1 0.000000750 0.000000006 0.000000598 11 8 -0.000000563 0.000000096 -0.000000168 12 1 -0.000000469 -0.000000209 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001022 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000122 Search for a local minimum. Step number 17 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 1.48D-11 DEPred=-5.05D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00600 0.00614 0.01228 0.03819 Eigenvalues --- 0.05248 0.05572 0.06264 0.07091 0.10287 Eigenvalues --- 0.11245 0.12643 0.15919 0.17895 0.20460 Eigenvalues --- 0.22025 0.24340 0.25323 0.27896 0.29484 Eigenvalues --- 0.30940 0.33990 0.34384 0.35529 0.37494 Eigenvalues --- 0.44214 0.51804 0.52699 0.53974 1.05747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.16455540D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24181 0.31765 0.42890 0.01416 -0.00251 Iteration 1 RMS(Cart)= 0.00000257 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59738 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13026 D5 1.03318 0.00000 0.00000 0.00000 0.00000 1.03319 D6 -1.11575 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 0.00000 -1.08038 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95680 D10 0.92896 0.00000 0.00000 0.00000 0.00000 0.92896 D11 -1.19108 0.00000 0.00000 0.00000 0.00000 -1.19108 D12 2.94616 0.00000 0.00000 0.00000 0.00000 2.94616 D13 -2.98379 0.00000 0.00000 0.00000 0.00000 -2.98380 D14 -0.84729 0.00000 0.00000 0.00000 0.00000 -0.84729 D15 1.27660 0.00000 0.00000 0.00000 0.00000 1.27660 D16 2.67030 0.00000 0.00000 0.00000 0.00000 2.67030 D17 -1.54746 0.00000 0.00000 0.00000 0.00000 -1.54746 D18 0.50456 0.00000 0.00000 0.00000 0.00000 0.50456 D19 2.17630 0.00000 0.00000 0.00000 -0.00001 2.17629 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.976574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664548 0.408159 2 1 0 1.379989 0.654404 1.002319 3 6 0 -0.301503 -0.640205 0.588847 4 1 0 -0.544662 -0.765476 1.646068 5 1 0 0.282954 -1.499954 0.259403 6 6 0 -1.622115 -0.598610 -0.149032 7 8 0 -2.246946 -1.487733 -0.590532 8 8 0 0.819346 0.865025 -0.961500 9 8 0 1.789587 -0.128479 -1.289000 10 1 0 1.375660 -0.547346 -2.049758 11 8 0 -0.264240 1.770722 0.773476 12 1 0 -1.133288 1.713105 0.361550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144119 2.476844 1.092032 0.000000 5 H 2.177250 2.529164 1.090547 1.774048 0.000000 6 C 2.502597 3.450838 1.513345 2.100270 2.146749 7 O 3.603544 4.503397 2.427754 2.902035 2.668883 8 O 1.428833 2.053111 2.434255 3.364292 2.715041 9 O 2.294165 2.455773 2.856718 3.803829 2.558993 10 H 2.887723 3.280151 3.127896 4.170653 2.726480 11 O 1.374477 2.000506 2.418273 2.696731 3.355744 12 H 1.912294 2.801428 2.506312 2.853039 3.512823 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960247 3.882683 0.000000 9 O 3.627708 4.316136 1.426770 0.000000 10 H 3.549936 4.017081 1.867775 0.962048 0.000000 11 O 2.882461 4.050823 2.237093 3.475482 4.004168 12 H 2.417369 3.520235 2.506488 3.828701 4.149562 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736899 0.606834 0.359210 2 1 0 1.450512 0.710128 1.177758 3 6 0 -0.602050 0.099109 0.881054 4 1 0 -0.984264 0.803826 1.622553 5 1 0 -0.507016 -0.882415 1.346746 6 6 0 -1.631070 0.048675 -0.227453 7 8 0 -2.571745 -0.644850 -0.327586 8 8 0 1.284932 -0.293009 -0.605936 9 8 0 1.640923 -1.484832 0.092993 10 1 0 1.153575 -2.145652 -0.408350 11 8 0 0.639985 1.823152 -0.273534 12 1 0 -0.088234 1.782711 -0.903065 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628957 1.9700200 1.4859183 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5960440374 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5913188699 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, 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 6 -0.000000333 0.000000151 0.000000127 2 1 -0.000000478 0.000000317 0.000000446 3 6 -0.000000048 -0.000000037 -0.000000135 4 1 -0.000000425 0.000000007 -0.000000077 5 1 0.000000140 0.000000112 0.000000184 6 6 0.000000102 -0.000000292 -0.000000354 7 8 0.000000508 -0.000000431 -0.000000839 8 8 0.000000246 0.000000041 0.000000186 9 8 0.000000502 0.000000070 0.000000715 10 1 0.000000849 0.000000195 0.000000519 11 8 -0.000000603 0.000000063 -0.000000212 12 1 -0.000000460 -0.000000196 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000849 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000048 Search for a local minimum. Step number 18 out of a maximum of 56 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 2 3 4 5 6 7 8 9 10 11 12 13 14 16 18 DE= 1.28D-11 DEPred=-2.98D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00309 0.00522 0.00631 0.01813 0.02932 Eigenvalues --- 0.03801 0.05271 0.06050 0.06572 0.10412 Eigenvalues --- 0.11360 0.12878 0.15774 0.17883 0.19605 Eigenvalues --- 0.21926 0.23822 0.25109 0.27567 0.30309 Eigenvalues --- 0.30941 0.34139 0.34422 0.35456 0.37235 Eigenvalues --- 0.44078 0.51749 0.54003 0.55351 1.11910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.17754 0.24120 0.26081 0.32896 -0.00851 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06575 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06851 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13026 D5 1.03319 0.00000 0.00000 0.00000 0.00000 1.03319 D6 -1.11574 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 0.00000 -1.08038 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95680 D10 0.92896 0.00000 0.00000 0.00000 0.00000 0.92896 D11 -1.19108 0.00000 0.00000 0.00000 0.00000 -1.19108 D12 2.94616 0.00000 0.00000 0.00000 0.00000 2.94616 D13 -2.98380 0.00000 0.00000 0.00000 0.00000 -2.98379 D14 -0.84729 0.00000 0.00000 0.00000 0.00000 -0.84729 D15 1.27660 0.00000 0.00000 0.00000 0.00000 1.27660 D16 2.67030 0.00000 0.00000 0.00000 0.00000 2.67030 D17 -1.54746 0.00000 0.00000 0.00000 0.00000 -1.54746 D18 0.50456 0.00000 0.00000 0.00000 0.00000 0.50456 D19 2.17629 0.00000 0.00000 0.00000 0.00000 2.17629 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.151165D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4288 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3745 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5133 -DE/DX = 0.0 ! ! R8 R(6,7) 1.173 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4268 -DE/DX = 0.0 ! ! R10 R(9,10) 0.962 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9635 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.4464 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.3963 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.9249 -DE/DX = 0.0 ! ! A4 A(3,1,8) 111.0044 -DE/DX = 0.0 ! ! A5 A(3,1,11) 112.9841 -DE/DX = 0.0 ! ! A6 A(8,1,11) 105.8663 -DE/DX = 0.0 ! ! A7 A(1,3,4) 108.9652 -DE/DX = 0.0 ! ! A8 A(1,3,5) 111.6837 -DE/DX = 0.0 ! ! A9 A(1,3,6) 110.9567 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.7451 -DE/DX = 0.0 ! ! A11 A(4,3,6) 106.3129 -DE/DX = 0.0 ! ! A12 A(5,3,6) 110.0019 -DE/DX = 0.0 ! ! A13 A(3,6,7) 128.8685 -DE/DX = 0.0 ! ! A14 A(1,8,9) 106.9102 -DE/DX = 0.0 ! ! A15 A(8,9,10) 101.0756 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.4784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 59.0909 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -61.0628 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 175.8128 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 179.3509 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) 59.1972 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) -63.9272 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) -61.9011 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 177.9452 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) 54.8208 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 53.2255 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -68.244 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) 168.8023 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -170.9589 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -48.5463 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) 73.1436 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 152.997 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) -88.663 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) 28.909 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 124.6923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465218 0.664548 0.408159 2 1 0 1.379989 0.654404 1.002319 3 6 0 -0.301503 -0.640205 0.588847 4 1 0 -0.544662 -0.765476 1.646068 5 1 0 0.282954 -1.499954 0.259403 6 6 0 -1.622115 -0.598610 -0.149032 7 8 0 -2.246946 -1.487733 -0.590532 8 8 0 0.819346 0.865025 -0.961500 9 8 0 1.789587 -0.128479 -1.289000 10 1 0 1.375660 -0.547346 -2.049758 11 8 0 -0.264240 1.770722 0.773476 12 1 0 -1.133288 1.713105 0.361550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144119 2.476844 1.092032 0.000000 5 H 2.177250 2.529164 1.090547 1.774048 0.000000 6 C 2.502597 3.450838 1.513345 2.100270 2.146749 7 O 3.603544 4.503397 2.427754 2.902035 2.668883 8 O 1.428833 2.053111 2.434255 3.364292 2.715041 9 O 2.294165 2.455773 2.856718 3.803829 2.558993 10 H 2.887723 3.280151 3.127896 4.170653 2.726480 11 O 1.374477 2.000506 2.418273 2.696731 3.355744 12 H 1.912294 2.801428 2.506312 2.853039 3.512823 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960247 3.882683 0.000000 9 O 3.627708 4.316136 1.426770 0.000000 10 H 3.549936 4.017081 1.867775 0.962048 0.000000 11 O 2.882461 4.050823 2.237093 3.475482 4.004168 12 H 2.417369 3.520235 2.506488 3.828701 4.149562 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736899 0.606834 0.359210 2 1 0 1.450512 0.710128 1.177758 3 6 0 -0.602050 0.099109 0.881054 4 1 0 -0.984264 0.803826 1.622553 5 1 0 -0.507016 -0.882415 1.346746 6 6 0 -1.631070 0.048675 -0.227453 7 8 0 -2.571745 -0.644850 -0.327586 8 8 0 1.284932 -0.293009 -0.605936 9 8 0 1.640923 -1.484832 0.092993 10 1 0 1.153575 -2.145652 -0.408350 11 8 0 0.639985 1.823152 -0.273534 12 1 0 -0.088234 1.782711 -0.903065 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628957 1.9700200 1.4859183 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32960 -19.32917 -19.31637 -19.28674 -10.41400 Alpha occ. eigenvalues -- -10.40059 -10.33532 -1.26030 -1.21982 -1.17533 Alpha occ. eigenvalues -- -1.02254 -0.90340 -0.77037 -0.67278 -0.65483 Alpha occ. eigenvalues -- -0.63146 -0.60937 -0.58658 -0.57485 -0.54053 Alpha occ. eigenvalues -- -0.52643 -0.52082 -0.48930 -0.46747 -0.42943 Alpha occ. eigenvalues -- -0.41347 -0.36701 -0.29709 Alpha virt. eigenvalues -- 0.02479 0.02902 0.03594 0.04173 0.04712 Alpha virt. eigenvalues -- 0.05893 0.07609 0.08647 0.09567 0.09690 Alpha virt. eigenvalues -- 0.10183 0.11634 0.11843 0.12170 0.12539 Alpha virt. eigenvalues -- 0.13360 0.13621 0.15246 0.15995 0.17335 Alpha virt. eigenvalues -- 0.17535 0.18856 0.19194 0.19395 0.21361 Alpha virt. eigenvalues -- 0.22237 0.22620 0.23745 0.24226 0.24537 Alpha virt. eigenvalues -- 0.25030 0.26244 0.26354 0.26502 0.27518 Alpha virt. eigenvalues -- 0.28229 0.28441 0.29753 0.30469 0.31160 Alpha virt. eigenvalues -- 0.31337 0.32850 0.33925 0.34695 0.35482 Alpha virt. eigenvalues -- 0.35770 0.37055 0.37510 0.38692 0.39203 Alpha virt. eigenvalues -- 0.40242 0.40598 0.41133 0.41728 0.42243 Alpha virt. eigenvalues -- 0.43537 0.44372 0.45162 0.45691 0.46100 Alpha virt. eigenvalues -- 0.46927 0.47972 0.48804 0.49451 0.51002 Alpha virt. eigenvalues -- 0.51985 0.52554 0.53228 0.53944 0.54714 Alpha virt. eigenvalues -- 0.55874 0.57578 0.58819 0.59701 0.60615 Alpha virt. eigenvalues -- 0.61571 0.63401 0.63791 0.65069 0.66696 Alpha virt. eigenvalues -- 0.67082 0.70206 0.70962 0.72605 0.73095 Alpha virt. eigenvalues -- 0.74575 0.74803 0.75094 0.76064 0.77290 Alpha virt. eigenvalues -- 0.77708 0.78809 0.79062 0.79528 0.81456 Alpha virt. eigenvalues -- 0.82298 0.84156 0.85079 0.85527 0.87557 Alpha virt. eigenvalues -- 0.88403 0.90239 0.90617 0.90670 0.92129 Alpha virt. eigenvalues -- 0.92495 0.93896 0.94176 0.95585 0.96106 Alpha virt. eigenvalues -- 0.97080 0.98347 0.99025 1.00473 1.00931 Alpha virt. eigenvalues -- 1.01967 1.02766 1.02972 1.03565 1.05827 Alpha virt. eigenvalues -- 1.07656 1.08054 1.08757 1.09897 1.10707 Alpha virt. eigenvalues -- 1.11079 1.12171 1.13443 1.13950 1.15205 Alpha virt. eigenvalues -- 1.16230 1.18103 1.20509 1.22062 1.23871 Alpha virt. eigenvalues -- 1.25137 1.25798 1.26022 1.27323 1.28259 Alpha virt. eigenvalues -- 1.30461 1.31900 1.32610 1.33221 1.34087 Alpha virt. eigenvalues -- 1.35480 1.36983 1.38921 1.40053 1.41448 Alpha virt. eigenvalues -- 1.42267 1.42523 1.44644 1.45025 1.47634 Alpha virt. eigenvalues -- 1.48821 1.49893 1.51066 1.51380 1.51704 Alpha virt. eigenvalues -- 1.54121 1.56024 1.56388 1.57316 1.57895 Alpha virt. eigenvalues -- 1.61118 1.61413 1.61672 1.62215 1.63070 Alpha virt. eigenvalues -- 1.66275 1.67355 1.70595 1.71726 1.72578 Alpha virt. eigenvalues -- 1.74301 1.75522 1.76915 1.78812 1.80343 Alpha virt. eigenvalues -- 1.82081 1.82660 1.83959 1.85145 1.87504 Alpha virt. eigenvalues -- 1.88797 1.91326 1.92924 1.94162 1.99175 Alpha virt. eigenvalues -- 2.00630 2.02216 2.04167 2.06373 2.07660 Alpha virt. eigenvalues -- 2.09348 2.11613 2.12638 2.14127 2.16022 Alpha virt. eigenvalues -- 2.17473 2.21124 2.22286 2.23872 2.24315 Alpha virt. eigenvalues -- 2.25953 2.28188 2.30561 2.31099 2.35265 Alpha virt. eigenvalues -- 2.35677 2.37608 2.37784 2.38749 2.39989 Alpha virt. eigenvalues -- 2.42246 2.44372 2.46560 2.49335 2.49834 Alpha virt. eigenvalues -- 2.52538 2.55101 2.56358 2.58628 2.59142 Alpha virt. eigenvalues -- 2.62417 2.63283 2.64925 2.66610 2.67862 Alpha virt. eigenvalues -- 2.69309 2.71609 2.72940 2.74811 2.75626 Alpha virt. eigenvalues -- 2.76890 2.78880 2.80429 2.83356 2.85619 Alpha virt. eigenvalues -- 2.87508 2.89140 2.90605 2.92689 2.96559 Alpha virt. eigenvalues -- 2.97841 2.99858 3.04716 3.07294 3.08587 Alpha virt. eigenvalues -- 3.11109 3.15711 3.18499 3.21561 3.26018 Alpha virt. eigenvalues -- 3.28160 3.30685 3.32255 3.32753 3.37887 Alpha virt. eigenvalues -- 3.38881 3.41811 3.42457 3.44862 3.47234 Alpha virt. eigenvalues -- 3.48538 3.50654 3.52952 3.54914 3.57820 Alpha virt. eigenvalues -- 3.59956 3.62125 3.65360 3.68462 3.69906 Alpha virt. eigenvalues -- 3.71908 3.73356 3.78579 3.79696 3.81138 Alpha virt. eigenvalues -- 3.83189 3.86585 3.88243 3.90291 3.91017 Alpha virt. eigenvalues -- 3.94046 3.94910 3.95852 4.00105 4.02812 Alpha virt. eigenvalues -- 4.03236 4.05989 4.10061 4.13781 4.15767 Alpha virt. eigenvalues -- 4.18899 4.22044 4.24089 4.25316 4.25681 Alpha virt. eigenvalues -- 4.30482 4.33100 4.34253 4.36884 4.38664 Alpha virt. eigenvalues -- 4.41259 4.43618 4.45433 4.47459 4.49677 Alpha virt. eigenvalues -- 4.53086 4.57209 4.61631 4.62110 4.65397 Alpha virt. eigenvalues -- 4.67872 4.70653 4.75226 4.77091 4.80463 Alpha virt. eigenvalues -- 4.81005 4.83569 4.87724 4.91196 4.93926 Alpha virt. eigenvalues -- 4.99939 5.02758 5.04525 5.08113 5.11872 Alpha virt. eigenvalues -- 5.12964 5.17780 5.18488 5.21685 5.24809 Alpha virt. eigenvalues -- 5.25167 5.29065 5.32126 5.36664 5.41192 Alpha virt. eigenvalues -- 5.45308 5.46672 5.58318 5.61042 5.69483 Alpha virt. eigenvalues -- 5.77372 5.85316 5.88203 5.89836 6.06202 Alpha virt. eigenvalues -- 6.11815 6.18463 6.21462 6.22865 6.24373 Alpha virt. eigenvalues -- 6.26815 6.31605 6.36814 6.44419 6.49588 Alpha virt. eigenvalues -- 6.51988 6.53591 6.56370 6.57810 6.59631 Alpha virt. eigenvalues -- 6.62734 6.68334 6.71286 6.78248 6.80286 Alpha virt. eigenvalues -- 6.81019 6.82392 6.84927 6.85571 6.88610 Alpha virt. eigenvalues -- 6.92603 6.93687 6.93986 6.96480 6.99540 Alpha virt. eigenvalues -- 7.01574 7.03790 7.08128 7.09934 7.13836 Alpha virt. eigenvalues -- 7.17047 7.18799 7.20122 7.28471 7.30151 Alpha virt. eigenvalues -- 7.32971 7.33779 7.41799 7.43080 7.50330 Alpha virt. eigenvalues -- 7.53236 7.66216 7.82633 7.86438 8.07494 Alpha virt. eigenvalues -- 8.24972 8.32920 14.22447 15.03284 15.15255 Alpha virt. eigenvalues -- 15.54433 16.19933 17.12881 18.16945 Beta occ. eigenvalues -- -19.32954 -19.32914 -19.30895 -19.28639 -10.41408 Beta occ. eigenvalues -- -10.39282 -10.33239 -1.26015 -1.20268 -1.17455 Beta occ. eigenvalues -- -1.02229 -0.89345 -0.76471 -0.66594 -0.64703 Beta occ. eigenvalues -- -0.62376 -0.59910 -0.57701 -0.56618 -0.52955 Beta occ. eigenvalues -- -0.52066 -0.49004 -0.47785 -0.46295 -0.42724 Beta occ. eigenvalues -- -0.41240 -0.36632 Beta virt. eigenvalues -- -0.01884 0.03242 0.03635 0.04355 0.04891 Beta virt. eigenvalues -- 0.05024 0.06448 0.07862 0.08964 0.09935 Beta virt. eigenvalues -- 0.10187 0.10605 0.11958 0.12108 0.12428 Beta virt. eigenvalues -- 0.13088 0.13788 0.13913 0.15549 0.16222 Beta virt. eigenvalues -- 0.17607 0.17765 0.19126 0.19353 0.19609 Beta virt. eigenvalues -- 0.21461 0.22575 0.22958 0.24200 0.24576 Beta virt. eigenvalues -- 0.24956 0.25303 0.26335 0.26546 0.26851 Beta virt. eigenvalues -- 0.27659 0.28341 0.28508 0.29868 0.30736 Beta virt. eigenvalues -- 0.31248 0.31546 0.33190 0.34225 0.34960 Beta virt. eigenvalues -- 0.35544 0.35882 0.37236 0.37663 0.38834 Beta virt. eigenvalues -- 0.39484 0.40415 0.40890 0.41234 0.42102 Beta virt. eigenvalues -- 0.42951 0.43716 0.44569 0.45406 0.45729 Beta virt. eigenvalues -- 0.46162 0.47182 0.47988 0.48967 0.49729 Beta virt. eigenvalues -- 0.51119 0.52047 0.52691 0.53441 0.54017 Beta virt. eigenvalues -- 0.54917 0.55954 0.57648 0.59008 0.59882 Beta virt. eigenvalues -- 0.60797 0.61984 0.63669 0.64045 0.65140 Beta virt. eigenvalues -- 0.66851 0.67406 0.70443 0.71121 0.72739 Beta virt. eigenvalues -- 0.73089 0.74809 0.74920 0.75179 0.76137 Beta virt. eigenvalues -- 0.77448 0.77844 0.78872 0.79237 0.79776 Beta virt. eigenvalues -- 0.81594 0.82443 0.84337 0.85166 0.85790 Beta virt. eigenvalues -- 0.87721 0.88563 0.90361 0.90717 0.90769 Beta virt. eigenvalues -- 0.92141 0.92602 0.94082 0.94311 0.95670 Beta virt. eigenvalues -- 0.96190 0.97355 0.98637 0.99089 1.00530 Beta virt. eigenvalues -- 1.00973 1.02121 1.02804 1.02945 1.03603 Beta virt. eigenvalues -- 1.05986 1.07833 1.08221 1.08901 1.09975 Beta virt. eigenvalues -- 1.10835 1.11428 1.12376 1.13673 1.14081 Beta virt. eigenvalues -- 1.15344 1.16284 1.18190 1.20567 1.22181 Beta virt. eigenvalues -- 1.24191 1.25361 1.25831 1.26105 1.27400 Beta virt. eigenvalues -- 1.28408 1.30673 1.32014 1.32618 1.33296 Beta virt. eigenvalues -- 1.34152 1.35608 1.37120 1.39042 1.40167 Beta virt. eigenvalues -- 1.41774 1.42375 1.42682 1.44850 1.45138 Beta virt. eigenvalues -- 1.47778 1.48856 1.50041 1.51244 1.51463 Beta virt. eigenvalues -- 1.51762 1.54233 1.56235 1.56415 1.57488 Beta virt. eigenvalues -- 1.58147 1.61546 1.61565 1.61762 1.62603 Beta virt. eigenvalues -- 1.63216 1.66401 1.67501 1.70706 1.71943 Beta virt. eigenvalues -- 1.72701 1.74498 1.75659 1.77030 1.79008 Beta virt. eigenvalues -- 1.80579 1.82318 1.82816 1.84269 1.85435 Beta virt. eigenvalues -- 1.87558 1.89093 1.91594 1.93152 1.94133 Beta virt. eigenvalues -- 1.99341 2.00822 2.02339 2.04390 2.06583 Beta virt. eigenvalues -- 2.07868 2.09687 2.11920 2.12712 2.14324 Beta virt. eigenvalues -- 2.16213 2.17824 2.21229 2.22460 2.24354 Beta virt. eigenvalues -- 2.24614 2.26077 2.28727 2.30684 2.31348 Beta virt. eigenvalues -- 2.35414 2.35927 2.37871 2.38030 2.38969 Beta virt. eigenvalues -- 2.40200 2.42514 2.44509 2.46768 2.49446 Beta virt. eigenvalues -- 2.50021 2.52875 2.55395 2.56688 2.58735 Beta virt. eigenvalues -- 2.59298 2.62831 2.63654 2.65420 2.66795 Beta virt. eigenvalues -- 2.68328 2.69677 2.71930 2.73154 2.74985 Beta virt. eigenvalues -- 2.75834 2.77293 2.79005 2.80632 2.83723 Beta virt. eigenvalues -- 2.85956 2.87844 2.89363 2.90826 2.92916 Beta virt. eigenvalues -- 2.96916 2.98280 3.00176 3.05218 3.07555 Beta virt. eigenvalues -- 3.08763 3.11481 3.16215 3.18710 3.22240 Beta virt. eigenvalues -- 3.26457 3.28992 3.31043 3.32486 3.33659 Beta virt. eigenvalues -- 3.38806 3.39847 3.42470 3.43740 3.45527 Beta virt. eigenvalues -- 3.49115 3.50151 3.51624 3.53523 3.56681 Beta virt. eigenvalues -- 3.59233 3.61358 3.63214 3.66128 3.68921 Beta virt. eigenvalues -- 3.70379 3.72329 3.73905 3.79080 3.80027 Beta virt. eigenvalues -- 3.81363 3.84097 3.86840 3.88418 3.90760 Beta virt. eigenvalues -- 3.91487 3.94337 3.95206 3.96049 4.00496 Beta virt. eigenvalues -- 4.03445 4.03802 4.06470 4.10247 4.14403 Beta virt. eigenvalues -- 4.16069 4.19222 4.22437 4.24502 4.25447 Beta virt. eigenvalues -- 4.26021 4.30783 4.33309 4.34428 4.37253 Beta virt. eigenvalues -- 4.39263 4.41694 4.43737 4.45890 4.47917 Beta virt. eigenvalues -- 4.49808 4.53239 4.57289 4.62013 4.62527 Beta virt. eigenvalues -- 4.65599 4.68083 4.70864 4.75556 4.77486 Beta virt. eigenvalues -- 4.80711 4.81090 4.84009 4.87951 4.91451 Beta virt. eigenvalues -- 4.94168 5.00153 5.03026 5.05127 5.08259 Beta virt. eigenvalues -- 5.12099 5.13106 5.17970 5.18811 5.21760 Beta virt. eigenvalues -- 5.25106 5.26063 5.29774 5.32484 5.36866 Beta virt. eigenvalues -- 5.41424 5.45741 5.47006 5.58549 5.61090 Beta virt. eigenvalues -- 5.69739 5.77574 5.85587 5.88317 5.90297 Beta virt. eigenvalues -- 6.06691 6.11850 6.19719 6.22561 6.23244 Beta virt. eigenvalues -- 6.24916 6.27000 6.31688 6.36836 6.44532 Beta virt. eigenvalues -- 6.49888 6.53067 6.53655 6.56987 6.58600 Beta virt. eigenvalues -- 6.59679 6.62857 6.68374 6.71393 6.78770 Beta virt. eigenvalues -- 6.81623 6.81723 6.83075 6.85482 6.86646 Beta virt. eigenvalues -- 6.88705 6.92764 6.93733 6.94186 6.97431 Beta virt. eigenvalues -- 6.99758 7.02168 7.04001 7.08641 7.10068 Beta virt. eigenvalues -- 7.14436 7.17261 7.18856 7.20682 7.28825 Beta virt. eigenvalues -- 7.30355 7.34247 7.35409 7.41887 7.43205 Beta virt. eigenvalues -- 7.50354 7.53345 7.66243 7.82677 7.86496 Beta virt. eigenvalues -- 8.07529 8.25019 8.32959 14.22483 15.04529 Beta virt. eigenvalues -- 15.15324 15.55331 16.19998 17.13175 18.17119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270532 0.360286 0.068066 0.002906 -0.110552 -0.043696 2 H 0.360286 0.400665 -0.079591 -0.017048 -0.011891 0.010438 3 C 0.068066 -0.079591 5.513819 0.452480 0.299562 -0.091211 4 H 0.002906 -0.017048 0.452480 0.415420 -0.057468 -0.061395 5 H -0.110552 -0.011891 0.299562 -0.057468 0.554049 0.050737 6 C -0.043696 0.010438 -0.091211 -0.061395 0.050737 5.935622 7 O 0.011173 0.000763 0.005225 -0.012562 0.032387 0.017777 8 O -0.007855 -0.036424 0.053990 0.007531 -0.012923 0.005071 9 O -0.032026 -0.017809 -0.001764 0.002258 -0.004928 -0.001108 10 H -0.002836 0.006220 -0.003046 -0.000101 -0.004146 0.000700 11 O -0.182152 0.001528 0.047271 -0.013976 0.021300 0.004057 12 H 0.107908 -0.013817 -0.019874 0.006373 -0.001537 -0.007597 7 8 9 10 11 12 1 C 0.011173 -0.007855 -0.032026 -0.002836 -0.182152 0.107908 2 H 0.000763 -0.036424 -0.017809 0.006220 0.001528 -0.013817 3 C 0.005225 0.053990 -0.001764 -0.003046 0.047271 -0.019874 4 H -0.012562 0.007531 0.002258 -0.000101 -0.013976 0.006373 5 H 0.032387 -0.012923 -0.004928 -0.004146 0.021300 -0.001537 6 C 0.017777 0.005071 -0.001108 0.000700 0.004057 -0.007597 7 O 8.474928 0.000217 0.000895 -0.000599 -0.003576 -0.000099 8 O 0.000217 8.546953 -0.191209 0.023747 -0.027799 0.006103 9 O 0.000895 -0.191209 8.333639 0.189894 0.002517 -0.000289 10 H -0.000599 0.023747 0.189894 0.602791 0.002894 -0.000365 11 O -0.003576 -0.027799 0.002517 0.002894 8.597877 0.140713 12 H -0.000099 0.006103 -0.000289 -0.000365 0.140713 0.614263 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.061974 0.002041 0.027236 0.019533 -0.039321 -0.114297 2 H 0.002041 -0.004666 0.007210 0.000867 0.003529 -0.011531 3 C 0.027236 0.007210 0.211783 0.010011 -0.047372 -0.083348 4 H 0.019533 0.000867 0.010011 -0.001372 -0.023359 -0.022293 5 H -0.039321 0.003529 -0.047372 -0.023359 0.066561 0.078113 6 C -0.114297 -0.011531 -0.083348 -0.022293 0.078113 0.973576 7 O 0.011794 0.001027 0.010826 0.001138 -0.004489 -0.213801 8 O -0.004705 -0.000555 0.000994 -0.000827 0.000156 0.003319 9 O 0.001864 0.000422 0.000104 0.000372 -0.002379 -0.001038 10 H -0.000741 -0.000316 0.000369 0.000025 0.000458 -0.000031 11 O -0.008350 0.001958 -0.010798 -0.003700 0.003439 0.023122 12 H 0.000976 0.000756 0.003373 0.000103 -0.001213 0.001638 7 8 9 10 11 12 1 C 0.011794 -0.004705 0.001864 -0.000741 -0.008350 0.000976 2 H 0.001027 -0.000555 0.000422 -0.000316 0.001958 0.000756 3 C 0.010826 0.000994 0.000104 0.000369 -0.010798 0.003373 4 H 0.001138 -0.000827 0.000372 0.000025 -0.003700 0.000103 5 H -0.004489 0.000156 -0.002379 0.000458 0.003439 -0.001213 6 C -0.213801 0.003319 -0.001038 -0.000031 0.023122 0.001638 7 O 0.432091 -0.000257 0.000107 0.000014 -0.001776 -0.000079 8 O -0.000257 0.004610 -0.000211 0.000577 0.000213 -0.000391 9 O 0.000107 -0.000211 0.001372 0.000203 -0.000044 0.000055 10 H 0.000014 0.000577 0.000203 -0.000640 0.000150 -0.000005 11 O -0.001776 0.000213 -0.000044 0.000150 0.012064 0.009246 12 H -0.000079 -0.000391 0.000055 -0.000005 0.009246 -0.017577 Mulliken charges and spin densities: 1 2 1 C 0.558246 -0.041998 2 H 0.396680 0.000743 3 C -0.244929 0.130388 4 H 0.275580 -0.019502 5 H 0.245410 0.034122 6 C 0.180605 0.633430 7 O -0.526528 0.236596 8 O -0.367402 0.002925 9 O -0.280070 0.000827 10 H 0.184846 0.000062 11 O -0.590656 0.025525 12 H 0.168218 -0.003117 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.954926 -0.041255 3 C 0.276062 0.145008 6 C 0.180605 0.633430 7 O -0.526528 0.236596 8 O -0.367402 0.002925 9 O -0.095225 0.000889 11 O -0.422438 0.022408 Electronic spatial extent (au): = 787.9718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5521 Y= -0.6859 Z= 1.4270 Tot= 1.6767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9312 YY= -38.5865 ZZ= -38.2702 XY= -3.5146 XZ= -0.6284 YZ= 1.2431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6686 YY= 3.6762 ZZ= 3.9924 XY= -3.5146 XZ= -0.6284 YZ= 1.2431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2454 YYY= -22.5992 ZZZ= -0.7835 XYY= 0.3555 XXY= 7.6522 XXZ= 5.7769 XZZ= 1.0480 YZZ= 1.7394 YYZ= -6.7663 XYZ= 3.8594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.1826 YYYY= -262.0200 ZZZZ= -110.2535 XXXY= -7.2738 XXXZ= -6.8612 YYYX= -24.2626 YYYZ= 2.5782 ZZZX= -1.9001 ZZZY= 0.3078 XXYY= -145.4561 XXZZ= -109.0422 YYZZ= -57.5070 XXYZ= 5.1832 YYXZ= -3.3133 ZZXY= -1.6527 N-N= 3.085913188699D+02 E-N=-1.599715929772D+03 KE= 4.158094930565D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00028 0.31266 0.11157 0.10429 2 H(1) 0.00158 7.04909 2.51529 2.35132 3 C(13) 0.10341 116.25276 41.48187 38.77775 4 H(1) -0.00206 -9.20893 -3.28598 -3.07177 5 H(1) 0.00646 28.86243 10.29883 9.62747 6 C(13) 0.24958 280.57276 100.11533 93.58900 7 O(17) 0.04946 -29.98234 -10.69844 -10.00103 8 O(17) 0.00109 -0.65852 -0.23498 -0.21966 9 O(17) 0.00010 -0.06266 -0.02236 -0.02090 10 H(1) 0.00000 -0.01939 -0.00692 -0.00647 11 O(17) -0.00109 0.65914 0.23520 0.21987 12 H(1) -0.00117 -5.23963 -1.86963 -1.74775 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007789 -0.005821 -0.001968 2 Atom 0.005199 -0.003090 -0.002109 3 Atom 0.050390 -0.118779 0.068389 4 Atom -0.011478 -0.004259 0.015737 5 Atom -0.007406 0.007458 -0.000053 6 Atom -0.316243 0.093311 0.222932 7 Atom -0.688380 -0.073887 0.762267 8 Atom 0.002664 -0.005909 0.003245 9 Atom 0.001001 -0.003543 0.002542 10 Atom 0.001786 0.000639 -0.002425 11 Atom 0.034201 -0.030445 -0.003755 12 Atom 0.009752 0.000610 -0.010363 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001615 0.006951 0.000076 2 Atom 0.002056 0.003647 0.000347 3 Atom 0.007417 0.171468 0.005699 4 Atom -0.002233 0.006358 0.016488 5 Atom -0.002469 0.013129 -0.011383 6 Atom 0.074297 -0.098551 -0.477814 7 Atom -0.030893 0.127918 -0.989964 8 Atom 0.000120 0.003306 0.008492 9 Atom -0.001421 -0.002302 -0.003930 10 Atom -0.003654 -0.000354 0.000454 11 Atom 0.013747 0.045581 0.006568 12 Atom 0.018341 0.002160 -0.003109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.867 -0.309 -0.289 -0.3382 0.7910 0.5097 1 C(13) Bbb -0.0051 -0.680 -0.242 -0.227 -0.3182 -0.6059 0.7291 Bcc 0.0115 1.547 0.552 0.516 0.8856 0.0844 0.4566 Baa -0.0040 -2.143 -0.765 -0.715 -0.4010 0.6466 0.6489 2 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 0.1103 0.7373 -0.6665 Bcc 0.0071 3.796 1.354 1.266 0.9094 0.1957 0.3670 Baa -0.1193 -16.012 -5.714 -5.341 -0.1653 0.9788 0.1213 3 C(13) Bbb -0.1120 -15.031 -5.363 -5.014 0.7065 0.2033 -0.6779 Bcc 0.2313 31.043 11.077 10.355 0.6882 0.0264 0.7251 Baa -0.0179 -9.534 -3.402 -3.180 0.6479 0.6282 -0.4308 4 H(1) Bbb -0.0077 -4.106 -1.465 -1.369 0.7520 -0.6176 0.2305 Bcc 0.0256 13.640 4.867 4.550 0.1212 0.4733 0.8725 Baa -0.0185 -9.849 -3.515 -3.285 0.7262 -0.2173 -0.6523 5 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 0.5783 0.7062 0.4085 Bcc 0.0196 10.461 3.733 3.490 -0.3719 0.6738 -0.6385 Baa -0.3376 -45.299 -16.164 -15.110 0.8311 0.3426 0.4382 6 C(13) Bbb -0.3183 -42.716 -15.242 -14.249 -0.5418 0.6766 0.4986 Bcc 0.6559 88.015 31.406 29.359 -0.1256 -0.6518 0.7479 Baa -0.7612 55.077 19.653 18.372 -0.5640 0.6700 0.4827 7 O(17) Bbb -0.6649 48.111 17.167 16.048 0.8237 0.4978 0.2715 Bcc 1.4261 -103.188 -36.820 -34.420 0.0584 -0.5507 0.8326 Baa -0.0112 0.808 0.288 0.270 0.1179 0.8435 -0.5241 8 O(17) Bbb 0.0016 -0.117 -0.042 -0.039 0.9117 -0.3011 -0.2795 Bcc 0.0096 -0.692 -0.247 -0.231 0.3936 0.4448 0.8045 Baa -0.0062 0.450 0.161 0.150 0.3096 0.8345 0.4558 9 O(17) Bbb 0.0012 -0.084 -0.030 -0.028 0.8741 -0.4385 0.2091 Bcc 0.0051 -0.366 -0.130 -0.122 -0.3744 -0.3336 0.8652 Baa -0.0026 -1.383 -0.494 -0.461 -0.4382 -0.5907 0.6775 10 H(1) Bbb -0.0024 -1.260 -0.450 -0.420 0.4847 0.4795 0.7315 Bcc 0.0050 2.643 0.943 0.882 0.7570 -0.6490 -0.0763 Baa -0.0357 2.584 0.922 0.862 -0.5211 0.5827 0.6236 11 O(17) Bbb -0.0312 2.259 0.806 0.754 0.2224 0.7981 -0.5599 Bcc 0.0669 -4.843 -1.728 -1.616 0.8240 0.1531 0.5455 Baa -0.0162 -8.632 -3.080 -2.879 -0.5139 0.6624 0.5450 12 H(1) Bbb -0.0079 -4.219 -1.505 -1.407 0.3400 -0.4261 0.8384 Bcc 0.0241 12.850 4.585 4.286 0.7876 0.6162 -0.0062 --------------------------------------------------------------------------------- 1\1\GINC-NODE375\FOpt\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\05-Feb-2016\0 \\# opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard req uired\\0,2\C,0.4652183748,0.6645477392,0.408159238\H,1.3799892862,0.65 44038947,1.0023187815\C,-0.3015031344,-0.640205031,0.588847303\H,-0.54 46623103,-0.7654763475,1.6460678799\H,0.2829540052,-1.4999543124,0.259 4034399\C,-1.6221153669,-0.5986101765,-0.149032209\O,-2.2469460321,-1. 4877325029,-0.5905324077\O,0.8193459191,0.8650246678,-0.9614998079\O,1 .7895872628,-0.1284785894,-1.2890004529\H,1.3756601764,-0.5473462335,- 2.0497575679\O,-0.2642398144,1.7707220973,0.7734755408\H,-1.1332883655 ,1.7131047924,0.3615502634\\Version=EM64L-G09RevD.01\State=2-A\HF=-418 .0935261\S2=0.753409\S2-1=0.\S2A=0.750007\RMSD=6.669e-09\RMSF=3.796e-0 7\Dipole=0.1320025,-0.5950794,0.2522533\Quadrupole=-2.5332855,-1.58423 69,4.1175224,-4.2631009,-0.9918932,-0.4418007\PG=C01 [X(C3H5O4)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 17 hours 27 minutes 41.5 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 5 19:26:13 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "Conf-search-SYBYL-default25.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.4652183748,0.6645477392,0.408159238 H,0,1.3799892862,0.6544038947,1.0023187815 C,0,-0.3015031344,-0.640205031,0.588847303 H,0,-0.5446623103,-0.7654763475,1.6460678799 H,0,0.2829540052,-1.4999543124,0.2594034399 C,0,-1.6221153669,-0.5986101765,-0.149032209 O,0,-2.2469460321,-1.4877325029,-0.5905324077 O,0,0.8193459191,0.8650246678,-0.9614998079 O,0,1.7895872628,-0.1284785894,-1.2890004529 H,0,1.3756601764,-0.5473462335,-2.0497575679 O,0,-0.2642398144,1.7707220973,0.7734755408 H,0,-1.1332883655,1.7131047924,0.3615502634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5241 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4288 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3745 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5133 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.173 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4268 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.962 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9635 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.4464 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.3963 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.9249 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 111.0044 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 112.9841 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 105.8663 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 108.9652 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 111.6837 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 110.9567 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.7451 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 106.3129 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 110.0019 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 128.8685 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 106.9102 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 101.0756 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.4784 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 59.0909 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -61.0628 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 175.8128 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 179.3509 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) 59.1972 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) -63.9272 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) -61.9011 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) 177.9452 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) 54.8208 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 53.2255 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -68.244 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) 168.8023 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -170.9589 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -48.5463 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) 73.1436 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 152.997 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) -88.663 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) 28.909 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 124.6923 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 6 0 0.465218 0.664548 0.408159 2 1 0 1.379989 0.654404 1.002319 3 6 0 -0.301503 -0.640205 0.588847 4 1 0 -0.544662 -0.765476 1.646068 5 1 0 0.282954 -1.499954 0.259403 6 6 0 -1.622115 -0.598610 -0.149032 7 8 0 -2.246946 -1.487733 -0.590532 8 8 0 0.819346 0.865025 -0.961500 9 8 0 1.789587 -0.128479 -1.289000 10 1 0 1.375660 -0.547346 -2.049758 11 8 0 -0.264240 1.770722 0.773476 12 1 0 -1.133288 1.713105 0.361550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090841 0.000000 3 C 1.524103 2.162033 0.000000 4 H 2.144119 2.476844 1.092032 0.000000 5 H 2.177250 2.529164 1.090547 1.774048 0.000000 6 C 2.502597 3.450838 1.513345 2.100270 2.146749 7 O 3.603544 4.503397 2.427754 2.902035 2.668883 8 O 1.428833 2.053111 2.434255 3.364292 2.715041 9 O 2.294165 2.455773 2.856718 3.803829 2.558993 10 H 2.887723 3.280151 3.127896 4.170653 2.726480 11 O 1.374477 2.000506 2.418273 2.696731 3.355744 12 H 1.912294 2.801428 2.506312 2.853039 3.512823 6 7 8 9 10 6 C 0.000000 7 O 1.172977 0.000000 8 O 2.960247 3.882683 0.000000 9 O 3.627708 4.316136 1.426770 0.000000 10 H 3.549936 4.017081 1.867775 0.962048 0.000000 11 O 2.882461 4.050823 2.237093 3.475482 4.004168 12 H 2.417369 3.520235 2.506488 3.828701 4.149562 11 12 11 O 0.000000 12 H 0.963456 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 6 0 0.736899 0.606834 0.359210 2 1 0 1.450512 0.710128 1.177758 3 6 0 -0.602050 0.099109 0.881054 4 1 0 -0.984264 0.803826 1.622553 5 1 0 -0.507016 -0.882415 1.346746 6 6 0 -1.631070 0.048675 -0.227453 7 8 0 -2.571745 -0.644850 -0.327586 8 8 0 1.284932 -0.293009 -0.605936 9 8 0 1.640923 -1.484832 0.092993 10 1 0 1.153575 -2.145652 -0.408350 11 8 0 0.639985 1.823152 -0.273534 12 1 0 -0.088234 1.782711 -0.903065 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6628957 1.9700200 1.4859183 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 308.5960440374 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 = 308.5913188699 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.11D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default25.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 = 0.7534 S= 0.5017 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) = -418.093526111 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 437 NAE= 28 NBE= 27 NFC= 0 NFV= 0 NROrb= 437 NOA= 28 NOB= 27 NVA= 409 NVB= 410 **** Warning!!: The largest alpha MO coefficient is 0.50479200D+02 **** Warning!!: The largest beta MO coefficient is 0.49979046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.77D-14 2.56D-09 XBig12= 4.48D+01 1.11D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.77D-14 2.56D-09 XBig12= 6.71D+00 3.33D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 5.41D-01 1.87D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.67D-02 2.84D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 2.86D-04 1.97D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 4.34D-06 2.52D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 5.68D-08 2.35D-05. 34 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 6.48D-10 2.54D-06. 6 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 5.94D-12 2.22D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 6.48D-14 2.64D-08. 1 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 8.21D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 296 with 39 vectors. Isotropic polarizability for W= 0.000000 56.03 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32960 -19.32917 -19.31637 -19.28674 -10.41400 Alpha occ. eigenvalues -- -10.40059 -10.33532 -1.26030 -1.21982 -1.17533 Alpha occ. eigenvalues -- -1.02254 -0.90340 -0.77037 -0.67278 -0.65483 Alpha occ. eigenvalues -- -0.63146 -0.60937 -0.58658 -0.57485 -0.54053 Alpha occ. eigenvalues -- -0.52643 -0.52082 -0.48930 -0.46747 -0.42943 Alpha occ. eigenvalues -- -0.41347 -0.36701 -0.29709 Alpha virt. eigenvalues -- 0.02479 0.02902 0.03594 0.04173 0.04712 Alpha virt. eigenvalues -- 0.05893 0.07609 0.08647 0.09567 0.09690 Alpha virt. eigenvalues -- 0.10183 0.11634 0.11843 0.12170 0.12539 Alpha virt. eigenvalues -- 0.13360 0.13621 0.15246 0.15995 0.17335 Alpha virt. eigenvalues -- 0.17535 0.18856 0.19194 0.19395 0.21361 Alpha virt. eigenvalues -- 0.22237 0.22620 0.23745 0.24226 0.24537 Alpha virt. eigenvalues -- 0.25030 0.26244 0.26354 0.26502 0.27518 Alpha virt. eigenvalues -- 0.28229 0.28441 0.29753 0.30469 0.31160 Alpha virt. eigenvalues -- 0.31337 0.32850 0.33925 0.34695 0.35482 Alpha virt. eigenvalues -- 0.35770 0.37055 0.37510 0.38692 0.39203 Alpha virt. eigenvalues -- 0.40242 0.40598 0.41133 0.41728 0.42243 Alpha virt. eigenvalues -- 0.43537 0.44372 0.45162 0.45691 0.46100 Alpha virt. eigenvalues -- 0.46927 0.47972 0.48804 0.49451 0.51002 Alpha virt. eigenvalues -- 0.51985 0.52554 0.53227 0.53944 0.54714 Alpha virt. eigenvalues -- 0.55874 0.57578 0.58819 0.59701 0.60615 Alpha virt. eigenvalues -- 0.61571 0.63401 0.63791 0.65069 0.66696 Alpha virt. eigenvalues -- 0.67082 0.70206 0.70962 0.72605 0.73095 Alpha virt. eigenvalues -- 0.74575 0.74803 0.75094 0.76064 0.77290 Alpha virt. eigenvalues -- 0.77708 0.78809 0.79062 0.79528 0.81456 Alpha virt. eigenvalues -- 0.82298 0.84156 0.85079 0.85527 0.87557 Alpha virt. eigenvalues -- 0.88403 0.90239 0.90617 0.90670 0.92129 Alpha virt. eigenvalues -- 0.92495 0.93896 0.94176 0.95585 0.96106 Alpha virt. eigenvalues -- 0.97080 0.98347 0.99025 1.00473 1.00931 Alpha virt. eigenvalues -- 1.01967 1.02766 1.02972 1.03565 1.05827 Alpha virt. eigenvalues -- 1.07656 1.08054 1.08757 1.09897 1.10707 Alpha virt. eigenvalues -- 1.11079 1.12171 1.13443 1.13950 1.15205 Alpha virt. eigenvalues -- 1.16230 1.18103 1.20509 1.22062 1.23871 Alpha virt. eigenvalues -- 1.25137 1.25798 1.26022 1.27323 1.28259 Alpha virt. eigenvalues -- 1.30461 1.31900 1.32610 1.33221 1.34087 Alpha virt. eigenvalues -- 1.35480 1.36983 1.38921 1.40053 1.41448 Alpha virt. eigenvalues -- 1.42267 1.42523 1.44644 1.45025 1.47634 Alpha virt. eigenvalues -- 1.48821 1.49893 1.51066 1.51380 1.51704 Alpha virt. eigenvalues -- 1.54121 1.56024 1.56388 1.57316 1.57895 Alpha virt. eigenvalues -- 1.61118 1.61413 1.61672 1.62215 1.63070 Alpha virt. eigenvalues -- 1.66275 1.67355 1.70595 1.71726 1.72578 Alpha virt. eigenvalues -- 1.74301 1.75522 1.76915 1.78812 1.80343 Alpha virt. eigenvalues -- 1.82081 1.82660 1.83959 1.85145 1.87504 Alpha virt. eigenvalues -- 1.88797 1.91326 1.92924 1.94162 1.99175 Alpha virt. eigenvalues -- 2.00630 2.02216 2.04167 2.06373 2.07660 Alpha virt. eigenvalues -- 2.09348 2.11613 2.12638 2.14127 2.16022 Alpha virt. eigenvalues -- 2.17473 2.21124 2.22286 2.23872 2.24315 Alpha virt. eigenvalues -- 2.25953 2.28188 2.30561 2.31099 2.35265 Alpha virt. eigenvalues -- 2.35677 2.37608 2.37784 2.38749 2.39989 Alpha virt. eigenvalues -- 2.42246 2.44372 2.46560 2.49335 2.49834 Alpha virt. eigenvalues -- 2.52538 2.55101 2.56358 2.58628 2.59142 Alpha virt. eigenvalues -- 2.62417 2.63283 2.64925 2.66610 2.67862 Alpha virt. eigenvalues -- 2.69309 2.71609 2.72940 2.74811 2.75626 Alpha virt. eigenvalues -- 2.76890 2.78880 2.80429 2.83356 2.85619 Alpha virt. eigenvalues -- 2.87508 2.89140 2.90605 2.92689 2.96559 Alpha virt. eigenvalues -- 2.97841 2.99858 3.04716 3.07294 3.08587 Alpha virt. eigenvalues -- 3.11109 3.15711 3.18499 3.21561 3.26018 Alpha virt. eigenvalues -- 3.28160 3.30685 3.32255 3.32753 3.37887 Alpha virt. eigenvalues -- 3.38881 3.41811 3.42457 3.44862 3.47234 Alpha virt. eigenvalues -- 3.48538 3.50654 3.52952 3.54914 3.57819 Alpha virt. eigenvalues -- 3.59956 3.62125 3.65360 3.68462 3.69906 Alpha virt. eigenvalues -- 3.71908 3.73356 3.78579 3.79696 3.81138 Alpha virt. eigenvalues -- 3.83188 3.86585 3.88243 3.90291 3.91017 Alpha virt. eigenvalues -- 3.94046 3.94910 3.95852 4.00105 4.02812 Alpha virt. eigenvalues -- 4.03236 4.05989 4.10061 4.13781 4.15767 Alpha virt. eigenvalues -- 4.18899 4.22044 4.24089 4.25316 4.25681 Alpha virt. eigenvalues -- 4.30482 4.33100 4.34253 4.36884 4.38664 Alpha virt. eigenvalues -- 4.41259 4.43618 4.45433 4.47459 4.49677 Alpha virt. eigenvalues -- 4.53086 4.57209 4.61631 4.62110 4.65397 Alpha virt. eigenvalues -- 4.67872 4.70653 4.75226 4.77091 4.80463 Alpha virt. eigenvalues -- 4.81005 4.83569 4.87724 4.91196 4.93926 Alpha virt. eigenvalues -- 4.99939 5.02758 5.04525 5.08113 5.11872 Alpha virt. eigenvalues -- 5.12964 5.17780 5.18488 5.21685 5.24809 Alpha virt. eigenvalues -- 5.25167 5.29065 5.32126 5.36664 5.41192 Alpha virt. eigenvalues -- 5.45308 5.46672 5.58318 5.61042 5.69483 Alpha virt. eigenvalues -- 5.77372 5.85316 5.88203 5.89836 6.06202 Alpha virt. eigenvalues -- 6.11815 6.18463 6.21462 6.22865 6.24373 Alpha virt. eigenvalues -- 6.26815 6.31605 6.36814 6.44419 6.49588 Alpha virt. eigenvalues -- 6.51988 6.53591 6.56370 6.57810 6.59630 Alpha virt. eigenvalues -- 6.62734 6.68334 6.71286 6.78248 6.80286 Alpha virt. eigenvalues -- 6.81019 6.82392 6.84927 6.85571 6.88610 Alpha virt. eigenvalues -- 6.92603 6.93687 6.93986 6.96480 6.99540 Alpha virt. eigenvalues -- 7.01574 7.03790 7.08128 7.09934 7.13836 Alpha virt. eigenvalues -- 7.17047 7.18799 7.20122 7.28471 7.30151 Alpha virt. eigenvalues -- 7.32971 7.33779 7.41799 7.43080 7.50330 Alpha virt. eigenvalues -- 7.53236 7.66216 7.82633 7.86438 8.07494 Alpha virt. eigenvalues -- 8.24972 8.32920 14.22447 15.03284 15.15255 Alpha virt. eigenvalues -- 15.54433 16.19933 17.12881 18.16945 Beta occ. eigenvalues -- -19.32954 -19.32914 -19.30895 -19.28639 -10.41408 Beta occ. eigenvalues -- -10.39282 -10.33239 -1.26015 -1.20268 -1.17455 Beta occ. eigenvalues -- -1.02229 -0.89346 -0.76471 -0.66594 -0.64703 Beta occ. eigenvalues -- -0.62376 -0.59910 -0.57701 -0.56618 -0.52955 Beta occ. eigenvalues -- -0.52066 -0.49004 -0.47785 -0.46295 -0.42724 Beta occ. eigenvalues -- -0.41240 -0.36632 Beta virt. eigenvalues -- -0.01884 0.03242 0.03635 0.04355 0.04891 Beta virt. eigenvalues -- 0.05024 0.06448 0.07862 0.08964 0.09935 Beta virt. eigenvalues -- 0.10187 0.10605 0.11958 0.12108 0.12428 Beta virt. eigenvalues -- 0.13088 0.13788 0.13913 0.15549 0.16222 Beta virt. eigenvalues -- 0.17607 0.17765 0.19126 0.19353 0.19609 Beta virt. eigenvalues -- 0.21461 0.22575 0.22958 0.24200 0.24576 Beta virt. eigenvalues -- 0.24956 0.25303 0.26335 0.26546 0.26851 Beta virt. eigenvalues -- 0.27659 0.28341 0.28508 0.29868 0.30736 Beta virt. eigenvalues -- 0.31248 0.31546 0.33190 0.34225 0.34960 Beta virt. eigenvalues -- 0.35544 0.35882 0.37236 0.37663 0.38834 Beta virt. eigenvalues -- 0.39484 0.40415 0.40890 0.41234 0.42102 Beta virt. eigenvalues -- 0.42951 0.43716 0.44569 0.45406 0.45729 Beta virt. eigenvalues -- 0.46162 0.47182 0.47988 0.48967 0.49729 Beta virt. eigenvalues -- 0.51119 0.52047 0.52691 0.53441 0.54017 Beta virt. eigenvalues -- 0.54917 0.55954 0.57648 0.59008 0.59882 Beta virt. eigenvalues -- 0.60797 0.61984 0.63669 0.64045 0.65140 Beta virt. eigenvalues -- 0.66851 0.67406 0.70443 0.71121 0.72739 Beta virt. eigenvalues -- 0.73089 0.74809 0.74920 0.75179 0.76137 Beta virt. eigenvalues -- 0.77448 0.77844 0.78872 0.79237 0.79776 Beta virt. eigenvalues -- 0.81594 0.82443 0.84337 0.85166 0.85790 Beta virt. eigenvalues -- 0.87720 0.88563 0.90361 0.90717 0.90769 Beta virt. eigenvalues -- 0.92141 0.92602 0.94082 0.94311 0.95670 Beta virt. eigenvalues -- 0.96190 0.97355 0.98637 0.99089 1.00530 Beta virt. eigenvalues -- 1.00973 1.02121 1.02804 1.02945 1.03603 Beta virt. eigenvalues -- 1.05986 1.07833 1.08221 1.08901 1.09975 Beta virt. eigenvalues -- 1.10835 1.11428 1.12376 1.13673 1.14081 Beta virt. eigenvalues -- 1.15344 1.16284 1.18190 1.20567 1.22181 Beta virt. eigenvalues -- 1.24191 1.25361 1.25831 1.26105 1.27400 Beta virt. eigenvalues -- 1.28408 1.30673 1.32014 1.32618 1.33296 Beta virt. eigenvalues -- 1.34152 1.35608 1.37120 1.39042 1.40167 Beta virt. eigenvalues -- 1.41774 1.42375 1.42682 1.44850 1.45138 Beta virt. eigenvalues -- 1.47778 1.48856 1.50041 1.51244 1.51463 Beta virt. eigenvalues -- 1.51762 1.54233 1.56235 1.56415 1.57488 Beta virt. eigenvalues -- 1.58146 1.61546 1.61565 1.61762 1.62603 Beta virt. eigenvalues -- 1.63216 1.66401 1.67501 1.70706 1.71943 Beta virt. eigenvalues -- 1.72701 1.74498 1.75659 1.77030 1.79008 Beta virt. eigenvalues -- 1.80579 1.82318 1.82816 1.84269 1.85435 Beta virt. eigenvalues -- 1.87558 1.89093 1.91594 1.93152 1.94133 Beta virt. eigenvalues -- 1.99341 2.00821 2.02339 2.04390 2.06583 Beta virt. eigenvalues -- 2.07868 2.09687 2.11920 2.12712 2.14324 Beta virt. eigenvalues -- 2.16213 2.17824 2.21229 2.22460 2.24354 Beta virt. eigenvalues -- 2.24614 2.26077 2.28727 2.30684 2.31348 Beta virt. eigenvalues -- 2.35414 2.35927 2.37871 2.38030 2.38969 Beta virt. eigenvalues -- 2.40200 2.42514 2.44509 2.46768 2.49446 Beta virt. eigenvalues -- 2.50021 2.52875 2.55395 2.56688 2.58735 Beta virt. eigenvalues -- 2.59298 2.62831 2.63654 2.65420 2.66795 Beta virt. eigenvalues -- 2.68328 2.69677 2.71930 2.73154 2.74985 Beta virt. eigenvalues -- 2.75834 2.77293 2.79005 2.80632 2.83723 Beta virt. eigenvalues -- 2.85956 2.87844 2.89363 2.90826 2.92916 Beta virt. eigenvalues -- 2.96916 2.98280 3.00176 3.05218 3.07555 Beta virt. eigenvalues -- 3.08763 3.11481 3.16215 3.18710 3.22240 Beta virt. eigenvalues -- 3.26457 3.28992 3.31043 3.32486 3.33659 Beta virt. eigenvalues -- 3.38806 3.39847 3.42470 3.43740 3.45527 Beta virt. eigenvalues -- 3.49115 3.50151 3.51624 3.53523 3.56681 Beta virt. eigenvalues -- 3.59233 3.61358 3.63214 3.66128 3.68921 Beta virt. eigenvalues -- 3.70379 3.72329 3.73905 3.79080 3.80027 Beta virt. eigenvalues -- 3.81363 3.84097 3.86840 3.88418 3.90760 Beta virt. eigenvalues -- 3.91487 3.94337 3.95206 3.96049 4.00496 Beta virt. eigenvalues -- 4.03445 4.03802 4.06470 4.10247 4.14403 Beta virt. eigenvalues -- 4.16069 4.19222 4.22437 4.24502 4.25447 Beta virt. eigenvalues -- 4.26021 4.30783 4.33309 4.34428 4.37253 Beta virt. eigenvalues -- 4.39263 4.41694 4.43736 4.45890 4.47917 Beta virt. eigenvalues -- 4.49808 4.53239 4.57289 4.62013 4.62527 Beta virt. eigenvalues -- 4.65599 4.68083 4.70864 4.75556 4.77486 Beta virt. eigenvalues -- 4.80711 4.81090 4.84009 4.87951 4.91451 Beta virt. eigenvalues -- 4.94168 5.00153 5.03026 5.05127 5.08259 Beta virt. eigenvalues -- 5.12099 5.13106 5.17970 5.18811 5.21760 Beta virt. eigenvalues -- 5.25106 5.26063 5.29774 5.32484 5.36866 Beta virt. eigenvalues -- 5.41424 5.45741 5.47006 5.58549 5.61090 Beta virt. eigenvalues -- 5.69739 5.77574 5.85587 5.88317 5.90297 Beta virt. eigenvalues -- 6.06691 6.11850 6.19719 6.22561 6.23244 Beta virt. eigenvalues -- 6.24916 6.27000 6.31688 6.36836 6.44532 Beta virt. eigenvalues -- 6.49888 6.53067 6.53655 6.56987 6.58601 Beta virt. eigenvalues -- 6.59679 6.62857 6.68374 6.71393 6.78770 Beta virt. eigenvalues -- 6.81623 6.81723 6.83075 6.85482 6.86646 Beta virt. eigenvalues -- 6.88705 6.92764 6.93733 6.94186 6.97431 Beta virt. eigenvalues -- 6.99758 7.02168 7.04001 7.08641 7.10068 Beta virt. eigenvalues -- 7.14436 7.17261 7.18856 7.20682 7.28825 Beta virt. eigenvalues -- 7.30355 7.34247 7.35409 7.41887 7.43205 Beta virt. eigenvalues -- 7.50354 7.53345 7.66243 7.82677 7.86496 Beta virt. eigenvalues -- 8.07529 8.25019 8.32959 14.22483 15.04529 Beta virt. eigenvalues -- 15.15324 15.55331 16.19998 17.13175 18.17119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270532 0.360286 0.068066 0.002906 -0.110552 -0.043696 2 H 0.360286 0.400665 -0.079591 -0.017048 -0.011891 0.010438 3 C 0.068066 -0.079591 5.513819 0.452480 0.299562 -0.091211 4 H 0.002906 -0.017048 0.452480 0.415420 -0.057468 -0.061395 5 H -0.110552 -0.011891 0.299562 -0.057468 0.554049 0.050737 6 C -0.043696 0.010438 -0.091211 -0.061395 0.050737 5.935625 7 O 0.011173 0.000763 0.005225 -0.012562 0.032387 0.017777 8 O -0.007855 -0.036424 0.053990 0.007531 -0.012923 0.005071 9 O -0.032026 -0.017809 -0.001764 0.002258 -0.004928 -0.001108 10 H -0.002836 0.006220 -0.003045 -0.000101 -0.004146 0.000700 11 O -0.182152 0.001528 0.047271 -0.013976 0.021300 0.004057 12 H 0.107908 -0.013817 -0.019874 0.006373 -0.001537 -0.007597 7 8 9 10 11 12 1 C 0.011173 -0.007855 -0.032026 -0.002836 -0.182152 0.107908 2 H 0.000763 -0.036424 -0.017809 0.006220 0.001528 -0.013817 3 C 0.005225 0.053990 -0.001764 -0.003045 0.047271 -0.019874 4 H -0.012562 0.007531 0.002258 -0.000101 -0.013976 0.006373 5 H 0.032387 -0.012923 -0.004928 -0.004146 0.021300 -0.001537 6 C 0.017777 0.005071 -0.001108 0.000700 0.004057 -0.007597 7 O 8.474924 0.000217 0.000895 -0.000599 -0.003576 -0.000099 8 O 0.000217 8.546955 -0.191209 0.023747 -0.027799 0.006103 9 O 0.000895 -0.191209 8.333638 0.189894 0.002517 -0.000289 10 H -0.000599 0.023747 0.189894 0.602792 0.002894 -0.000365 11 O -0.003576 -0.027799 0.002517 0.002894 8.597877 0.140713 12 H -0.000099 0.006103 -0.000289 -0.000365 0.140713 0.614263 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.061974 0.002041 0.027236 0.019533 -0.039322 -0.114297 2 H 0.002041 -0.004666 0.007210 0.000867 0.003529 -0.011531 3 C 0.027236 0.007210 0.211783 0.010011 -0.047372 -0.083348 4 H 0.019533 0.000867 0.010011 -0.001372 -0.023359 -0.022293 5 H -0.039322 0.003529 -0.047372 -0.023359 0.066561 0.078113 6 C -0.114297 -0.011531 -0.083348 -0.022293 0.078113 0.973574 7 O 0.011794 0.001027 0.010826 0.001138 -0.004489 -0.213801 8 O -0.004706 -0.000555 0.000994 -0.000827 0.000156 0.003319 9 O 0.001864 0.000422 0.000104 0.000372 -0.002379 -0.001038 10 H -0.000741 -0.000316 0.000369 0.000025 0.000458 -0.000031 11 O -0.008350 0.001958 -0.010798 -0.003700 0.003439 0.023122 12 H 0.000976 0.000756 0.003373 0.000103 -0.001213 0.001638 7 8 9 10 11 12 1 C 0.011794 -0.004706 0.001864 -0.000741 -0.008350 0.000976 2 H 0.001027 -0.000555 0.000422 -0.000316 0.001958 0.000756 3 C 0.010826 0.000994 0.000104 0.000369 -0.010798 0.003373 4 H 0.001138 -0.000827 0.000372 0.000025 -0.003700 0.000103 5 H -0.004489 0.000156 -0.002379 0.000458 0.003439 -0.001213 6 C -0.213801 0.003319 -0.001038 -0.000031 0.023122 0.001638 7 O 0.432091 -0.000257 0.000107 0.000014 -0.001776 -0.000079 8 O -0.000257 0.004610 -0.000211 0.000577 0.000213 -0.000391 9 O 0.000107 -0.000211 0.001372 0.000203 -0.000044 0.000055 10 H 0.000014 0.000577 0.000203 -0.000640 0.000150 -0.000005 11 O -0.001776 0.000213 -0.000044 0.000150 0.012064 0.009246 12 H -0.000079 -0.000391 0.000055 -0.000005 0.009246 -0.017577 Mulliken charges and spin densities: 1 2 1 C 0.558246 -0.041998 2 H 0.396680 0.000743 3 C -0.244929 0.130388 4 H 0.275581 -0.019502 5 H 0.245410 0.034122 6 C 0.180602 0.633429 7 O -0.526525 0.236596 8 O -0.367404 0.002925 9 O -0.280068 0.000827 10 H 0.184845 0.000062 11 O -0.590656 0.025525 12 H 0.168218 -0.003117 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.954926 -0.041255 3 C 0.276062 0.145008 6 C 0.180602 0.633429 7 O -0.526525 0.236596 8 O -0.367404 0.002925 9 O -0.095223 0.000889 11 O -0.422438 0.022408 APT charges: 1 1 C 0.871563 2 H -0.029618 3 C -0.034250 4 H 0.040031 5 H 0.013634 6 C 0.382345 7 O -0.492925 8 O -0.378822 9 O -0.300266 10 H 0.256983 11 O -0.625305 12 H 0.296629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.841945 3 C 0.019415 6 C 0.382345 7 O -0.492925 8 O -0.378822 9 O -0.043282 11 O -0.328676 Electronic spatial extent (au): = 787.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5521 Y= -0.6859 Z= 1.4270 Tot= 1.6768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9312 YY= -38.5864 ZZ= -38.2702 XY= -3.5146 XZ= -0.6284 YZ= 1.2431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6686 YY= 3.6762 ZZ= 3.9924 XY= -3.5146 XZ= -0.6284 YZ= 1.2431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2452 YYY= -22.5992 ZZZ= -0.7835 XYY= 0.3556 XXY= 7.6521 XXZ= 5.7769 XZZ= 1.0480 YZZ= 1.7394 YYZ= -6.7663 XYZ= 3.8593 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.1821 YYYY= -262.0200 ZZZZ= -110.2535 XXXY= -7.2736 XXXZ= -6.8612 YYYX= -24.2626 YYYZ= 2.5782 ZZZX= -1.9001 ZZZY= 0.3078 XXYY= -145.4560 XXZZ= -109.0422 YYZZ= -57.5070 XXYZ= 5.1832 YYXZ= -3.3133 ZZXY= -1.6527 N-N= 3.085913188699D+02 E-N=-1.599715919570D+03 KE= 4.158094822888D+02 Exact polarizability: 59.281 1.298 59.025 2.470 -1.599 49.787 Approx polarizability: 59.421 3.000 63.748 3.718 -1.922 54.781 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00028 0.31266 0.11156 0.10429 2 H(1) 0.00158 7.04909 2.51529 2.35132 3 C(13) 0.10341 116.25282 41.48190 38.77777 4 H(1) -0.00206 -9.20892 -3.28597 -3.07177 5 H(1) 0.00646 28.86240 10.29882 9.62746 6 C(13) 0.24958 280.57244 100.11522 93.58889 7 O(17) 0.04946 -29.98235 -10.69845 -10.00103 8 O(17) 0.00109 -0.65852 -0.23498 -0.21966 9 O(17) 0.00010 -0.06266 -0.02236 -0.02090 10 H(1) 0.00000 -0.01939 -0.00692 -0.00647 11 O(17) -0.00109 0.65914 0.23520 0.21987 12 H(1) -0.00117 -5.23963 -1.86963 -1.74775 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007789 -0.005821 -0.001968 2 Atom 0.005199 -0.003090 -0.002109 3 Atom 0.050390 -0.118779 0.068389 4 Atom -0.011478 -0.004259 0.015737 5 Atom -0.007406 0.007458 -0.000053 6 Atom -0.316243 0.093311 0.222932 7 Atom -0.688381 -0.073888 0.762269 8 Atom 0.002664 -0.005909 0.003245 9 Atom 0.001001 -0.003543 0.002542 10 Atom 0.001786 0.000639 -0.002425 11 Atom 0.034201 -0.030445 -0.003755 12 Atom 0.009752 0.000610 -0.010362 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001615 0.006951 0.000076 2 Atom 0.002056 0.003647 0.000347 3 Atom 0.007417 0.171468 0.005699 4 Atom -0.002233 0.006358 0.016488 5 Atom -0.002469 0.013129 -0.011383 6 Atom 0.074297 -0.098551 -0.477813 7 Atom -0.030893 0.127918 -0.989964 8 Atom 0.000120 0.003306 0.008492 9 Atom -0.001421 -0.002302 -0.003930 10 Atom -0.003654 -0.000354 0.000454 11 Atom 0.013747 0.045581 0.006568 12 Atom 0.018341 0.002160 -0.003109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.867 -0.309 -0.289 -0.3382 0.7910 0.5097 1 C(13) Bbb -0.0051 -0.680 -0.242 -0.227 -0.3182 -0.6059 0.7291 Bcc 0.0115 1.547 0.552 0.516 0.8856 0.0844 0.4566 Baa -0.0040 -2.143 -0.765 -0.715 -0.4010 0.6466 0.6489 2 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 0.1103 0.7373 -0.6665 Bcc 0.0071 3.796 1.354 1.266 0.9094 0.1957 0.3670 Baa -0.1193 -16.012 -5.714 -5.341 -0.1653 0.9788 0.1213 3 C(13) Bbb -0.1120 -15.031 -5.363 -5.014 0.7065 0.2033 -0.6779 Bcc 0.2313 31.043 11.077 10.355 0.6882 0.0264 0.7251 Baa -0.0179 -9.534 -3.402 -3.180 0.6479 0.6282 -0.4308 4 H(1) Bbb -0.0077 -4.106 -1.465 -1.369 0.7520 -0.6176 0.2305 Bcc 0.0256 13.640 4.867 4.550 0.1212 0.4733 0.8725 Baa -0.0185 -9.849 -3.515 -3.285 0.7262 -0.2173 -0.6523 5 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 0.5783 0.7062 0.4085 Bcc 0.0196 10.461 3.733 3.490 -0.3719 0.6738 -0.6385 Baa -0.3376 -45.299 -16.164 -15.110 0.8311 0.3426 0.4382 6 C(13) Bbb -0.3183 -42.716 -15.242 -14.249 -0.5418 0.6766 0.4986 Bcc 0.6559 88.015 31.406 29.359 -0.1256 -0.6518 0.7479 Baa -0.7612 55.077 19.653 18.372 -0.5640 0.6700 0.4827 7 O(17) Bbb -0.6649 48.111 17.167 16.048 0.8237 0.4978 0.2715 Bcc 1.4261 -103.188 -36.820 -34.420 0.0584 -0.5507 0.8326 Baa -0.0112 0.808 0.288 0.270 0.1179 0.8435 -0.5241 8 O(17) Bbb 0.0016 -0.117 -0.042 -0.039 0.9117 -0.3011 -0.2795 Bcc 0.0096 -0.692 -0.247 -0.231 0.3936 0.4448 0.8045 Baa -0.0062 0.450 0.161 0.150 0.3096 0.8345 0.4558 9 O(17) Bbb 0.0012 -0.084 -0.030 -0.028 0.8741 -0.4385 0.2091 Bcc 0.0051 -0.366 -0.130 -0.122 -0.3744 -0.3336 0.8652 Baa -0.0026 -1.383 -0.494 -0.461 -0.4382 -0.5907 0.6775 10 H(1) Bbb -0.0024 -1.260 -0.450 -0.420 0.4847 0.4795 0.7315 Bcc 0.0050 2.643 0.943 0.882 0.7570 -0.6490 -0.0763 Baa -0.0357 2.584 0.922 0.862 -0.5211 0.5827 0.6236 11 O(17) Bbb -0.0312 2.259 0.806 0.754 0.2224 0.7981 -0.5599 Bcc 0.0669 -4.843 -1.728 -1.616 0.8240 0.1531 0.5455 Baa -0.0162 -8.632 -3.080 -2.879 -0.5139 0.6624 0.5450 12 H(1) Bbb -0.0079 -4.219 -1.505 -1.407 0.3400 -0.4261 0.8384 Bcc 0.0241 12.850 4.585 4.286 0.7876 0.6162 -0.0062 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0011 -0.0005 5.5096 5.9746 9.4865 Low frequencies --- 48.7541 119.5738 171.0022 Diagonal vibrational polarizability: 59.0081329 60.8601849 49.2982017 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 -- 48.7093 119.5701 170.9997 Red. masses -- 6.8213 7.0438 4.7953 Frc consts -- 0.0095 0.0593 0.0826 IR Inten -- 5.5709 10.4584 2.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.02 0.04 0.08 0.04 0.02 0.03 0.00 2 1 -0.08 -0.02 0.01 -0.09 0.19 0.14 0.05 0.26 -0.05 3 6 -0.01 -0.19 -0.10 0.03 -0.04 -0.13 0.12 -0.15 0.09 4 1 -0.02 -0.34 0.04 -0.14 -0.04 -0.22 0.19 -0.31 0.28 5 1 0.01 -0.27 -0.27 0.08 0.01 -0.03 0.20 -0.25 -0.15 6 6 -0.06 -0.01 -0.06 0.11 -0.29 -0.19 0.06 0.14 0.15 7 8 -0.30 0.29 0.08 -0.16 0.02 0.21 0.12 0.11 -0.12 8 8 0.12 -0.03 0.01 0.29 0.17 0.10 0.13 0.04 0.05 9 8 0.34 0.08 0.09 -0.28 -0.08 -0.04 -0.15 -0.06 0.03 10 1 0.54 -0.05 0.06 -0.15 0.15 -0.47 0.04 0.02 -0.27 11 8 -0.10 -0.08 -0.02 0.02 0.06 0.00 -0.26 -0.07 -0.14 12 1 -0.08 -0.14 -0.04 0.25 -0.10 -0.26 -0.41 -0.26 0.04 4 5 6 A A A Frequencies -- 232.4001 240.7126 295.1775 Red. masses -- 4.2665 1.3529 2.8868 Frc consts -- 0.1358 0.0462 0.1482 IR Inten -- 14.7411 99.9943 2.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 0.00 0.00 0.01 -0.04 -0.01 0.10 2 1 0.12 0.06 -0.05 -0.05 0.03 0.04 -0.09 0.09 0.13 3 6 0.04 0.02 0.11 -0.01 -0.01 -0.02 -0.11 0.15 0.10 4 1 -0.13 0.14 -0.09 0.02 -0.02 0.01 -0.09 0.38 -0.11 5 1 0.02 0.11 0.32 -0.03 -0.02 -0.03 -0.24 0.25 0.34 6 6 0.32 -0.22 -0.12 -0.07 0.05 0.02 -0.02 0.02 0.02 7 8 0.03 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 8 8 -0.17 -0.03 -0.01 0.09 0.02 0.03 0.06 0.04 0.12 9 8 0.04 0.02 -0.06 0.05 -0.02 -0.06 0.11 -0.10 -0.16 10 1 -0.53 0.03 0.48 -0.79 0.11 0.57 0.30 -0.01 -0.46 11 8 -0.14 -0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.09 -0.07 12 1 -0.06 -0.20 -0.07 0.03 -0.03 -0.05 0.10 -0.27 -0.22 7 8 9 A A A Frequencies -- 397.8640 434.0054 460.2499 Red. masses -- 2.2088 3.6570 1.5569 Frc consts -- 0.2060 0.4058 0.1943 IR Inten -- 16.2641 10.9111 94.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.06 0.06 -0.04 -0.08 -0.01 0.08 0.05 2 1 0.03 -0.11 -0.06 0.07 -0.08 -0.08 -0.02 0.09 0.06 3 6 -0.01 0.10 -0.07 0.02 0.01 0.14 0.00 0.00 -0.01 4 1 0.06 0.35 -0.26 0.13 0.36 -0.12 -0.12 -0.18 0.10 5 1 -0.23 0.19 0.15 0.07 0.22 0.58 0.13 -0.06 -0.15 6 6 0.01 0.06 -0.09 -0.04 -0.19 0.21 0.01 -0.04 -0.03 7 8 0.04 0.00 0.07 -0.17 0.02 -0.19 -0.02 0.00 0.00 8 8 0.10 -0.05 -0.06 0.11 0.03 -0.09 -0.04 0.00 0.08 9 8 0.01 -0.05 0.03 -0.04 0.07 0.03 0.03 -0.05 -0.04 10 1 0.03 -0.05 0.01 -0.04 0.05 0.06 -0.04 0.00 -0.04 11 8 -0.13 0.00 0.10 0.07 -0.01 -0.01 0.08 0.01 -0.09 12 1 -0.52 0.19 0.53 -0.25 0.21 0.34 -0.57 0.33 0.64 10 11 12 A A A Frequencies -- 527.0072 696.4216 801.0683 Red. masses -- 6.2097 4.7783 2.7385 Frc consts -- 1.0161 1.3654 1.0354 IR Inten -- 14.8508 22.9948 6.6359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.19 -0.09 0.33 0.05 0.15 0.04 0.02 0.02 2 1 0.04 0.28 -0.14 0.47 0.11 0.04 0.21 -0.02 -0.13 3 6 0.09 0.06 0.00 0.25 0.11 -0.06 -0.09 0.12 0.26 4 1 0.05 -0.05 0.08 0.20 0.08 -0.07 -0.05 -0.34 0.70 5 1 0.37 0.06 -0.05 0.16 0.10 -0.08 -0.07 -0.18 -0.38 6 6 -0.04 -0.07 0.09 -0.18 0.03 -0.11 -0.03 -0.01 -0.16 7 8 -0.08 -0.01 -0.09 -0.14 -0.08 -0.06 -0.03 -0.03 0.01 8 8 0.00 -0.19 0.04 -0.12 0.01 0.05 0.09 -0.03 -0.12 9 8 0.11 -0.30 0.01 -0.02 0.04 -0.01 -0.01 0.00 0.02 10 1 0.11 -0.23 -0.09 0.03 0.02 -0.02 0.01 -0.04 0.05 11 8 -0.12 0.35 0.08 -0.07 -0.09 0.04 0.00 0.00 0.00 12 1 0.31 0.19 -0.41 -0.08 -0.59 0.08 0.01 -0.07 0.00 13 14 15 A A A Frequencies -- 889.5682 944.5649 1015.5465 Red. masses -- 2.6192 2.8551 5.1801 Frc consts -- 1.2212 1.5009 3.1477 IR Inten -- 2.7165 19.3697 43.1121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.05 -0.14 -0.12 -0.12 -0.19 0.13 0.13 2 1 -0.23 -0.18 0.09 -0.18 0.01 -0.09 -0.19 -0.01 0.14 3 6 0.03 0.25 -0.13 0.18 -0.02 0.14 0.13 -0.02 0.01 4 1 0.25 -0.17 0.37 0.65 0.20 0.15 -0.11 0.09 -0.20 5 1 0.46 0.07 -0.57 0.29 0.03 0.22 0.65 0.18 0.31 6 6 0.06 -0.09 0.12 -0.05 0.05 -0.18 -0.05 0.05 -0.07 7 8 -0.01 0.01 -0.03 -0.03 -0.02 0.01 0.00 0.00 0.00 8 8 0.01 0.00 0.03 -0.02 0.01 0.13 -0.03 0.22 -0.25 9 8 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.07 -0.22 0.14 10 1 -0.02 0.02 0.00 -0.04 0.09 -0.07 -0.04 -0.12 0.10 11 8 -0.02 -0.11 0.07 0.01 0.00 0.01 0.03 -0.12 0.02 12 1 0.02 -0.04 0.01 0.07 0.40 -0.09 0.04 -0.05 0.01 16 17 18 A A A Frequencies -- 1040.2255 1161.7853 1196.7314 Red. masses -- 3.6403 1.7030 1.3972 Frc consts -- 2.3208 1.3543 1.1789 IR Inten -- 27.7470 79.0865 124.1066 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.17 -0.11 -0.05 -0.03 0.17 -0.01 0.13 0.00 2 1 0.11 -0.17 -0.09 -0.27 -0.23 0.38 0.00 0.56 -0.06 3 6 -0.06 0.03 -0.02 0.01 -0.01 -0.03 0.00 -0.02 -0.02 4 1 0.45 0.02 0.24 0.66 0.16 0.13 0.46 0.13 0.07 5 1 -0.57 -0.16 -0.30 -0.18 -0.02 -0.02 -0.54 -0.11 -0.10 6 6 0.04 -0.05 0.04 0.01 -0.02 0.00 0.02 -0.02 0.01 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 -0.11 0.25 0.03 0.02 -0.04 -0.06 -0.01 -0.01 -0.02 9 8 0.06 -0.16 0.10 -0.01 0.02 -0.01 0.00 0.00 0.00 10 1 -0.16 0.15 -0.11 0.08 -0.15 0.12 0.03 -0.05 0.03 11 8 -0.01 0.07 -0.04 0.01 0.11 -0.07 0.01 -0.09 0.04 12 1 -0.04 -0.02 0.00 -0.10 -0.32 0.07 0.08 0.32 -0.05 19 20 21 A A A Frequencies -- 1291.8818 1349.2901 1379.0595 Red. masses -- 1.9605 1.5999 1.2066 Frc consts -- 1.9278 1.7162 1.3520 IR Inten -- 4.8184 9.3930 43.2767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.11 0.08 -0.13 0.11 -0.07 0.04 0.08 2 1 0.06 0.03 -0.03 0.15 0.44 -0.01 0.64 -0.45 -0.48 3 6 0.19 0.08 0.01 -0.11 0.01 -0.05 -0.02 -0.01 -0.04 4 1 -0.51 -0.14 -0.15 0.16 -0.05 0.13 0.21 0.05 0.01 5 1 -0.55 -0.09 -0.22 0.49 0.15 0.15 0.01 0.02 0.02 6 6 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 -0.01 0.01 7 8 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.02 0.01 -0.03 0.00 0.02 -0.02 0.02 -0.01 0.02 9 8 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 0.05 -0.11 0.09 0.10 -0.20 0.15 -0.09 0.20 -0.14 11 8 -0.02 0.03 -0.05 -0.03 0.01 -0.03 -0.01 -0.01 -0.02 12 1 0.07 0.45 -0.16 0.08 0.55 -0.16 0.04 0.15 -0.07 22 23 24 A A A Frequencies -- 1413.8242 1430.9738 1447.6826 Red. masses -- 1.1623 1.1110 1.2840 Frc consts -- 1.3688 1.3403 1.5855 IR Inten -- 46.9779 5.9956 86.3594 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.02 0.04 -0.03 -0.10 -0.08 0.00 2 1 -0.20 0.05 0.24 -0.04 -0.27 0.06 0.20 0.59 -0.36 3 6 0.01 0.01 -0.02 0.02 0.01 -0.06 0.02 0.02 -0.05 4 1 -0.01 -0.17 0.14 -0.01 -0.47 0.40 -0.01 -0.21 0.15 5 1 -0.05 0.09 0.18 -0.25 0.26 0.55 -0.07 0.13 0.21 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 -0.06 -0.04 0.00 0.02 0.02 0.01 0.00 -0.01 9 8 0.03 0.01 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.01 10 1 -0.31 0.66 -0.47 0.12 -0.23 0.15 -0.04 0.09 -0.06 11 8 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.05 0.04 0.02 12 1 0.03 0.17 -0.06 0.02 0.09 -0.04 -0.09 -0.52 0.19 25 26 27 A A A Frequencies -- 1977.4490 3067.5168 3093.6122 Red. masses -- 13.1172 1.0586 1.0873 Frc consts -- 30.2204 5.8691 6.1309 IR Inten -- 153.7849 3.4000 20.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.01 -0.06 2 1 -0.02 0.00 -0.03 0.12 0.02 0.14 0.65 0.09 0.73 3 6 -0.03 -0.02 -0.01 -0.02 -0.01 0.06 0.00 0.00 -0.01 4 1 -0.03 0.01 0.00 0.25 -0.48 -0.49 -0.05 0.09 0.09 5 1 0.09 0.03 0.04 -0.06 0.59 -0.27 0.01 -0.12 0.05 6 6 0.65 0.48 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.46 -0.34 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.06 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 3127.9351 3805.3483 3844.9692 Red. masses -- 1.1042 1.0653 1.0684 Frc consts -- 6.3651 9.0890 9.3064 IR Inten -- 2.1866 50.7854 48.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 0.42 0.46 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.67 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.03 10 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.51 -0.68 -0.53 11 8 0.00 0.00 0.00 0.05 0.00 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.75 -0.01 -0.66 -0.02 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 105.01878 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 492.70888 916.102981214.56287 X 0.99986 -0.01624 -0.00462 Y 0.01626 0.99986 0.00277 Z 0.00457 -0.00284 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17579 0.09455 0.07131 Rotational constants (GHZ): 3.66290 1.97002 1.48592 Zero-point vibrational energy 226705.2 (Joules/Mol) 54.18384 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.08 172.03 246.03 334.37 346.33 (Kelvin) 424.69 572.44 624.44 662.20 758.24 1001.99 1152.56 1279.89 1359.02 1461.14 1496.65 1671.55 1721.83 1858.73 1941.33 1984.16 2034.18 2058.85 2082.89 2845.10 4413.47 4451.01 4500.40 5475.04 5532.05 Zero-point correction= 0.086347 (Hartree/Particle) Thermal correction to Energy= 0.094256 Thermal correction to Enthalpy= 0.095200 Thermal correction to Gibbs Free Energy= 0.052974 Sum of electronic and zero-point Energies= -418.007179 Sum of electronic and thermal Energies= -417.999270 Sum of electronic and thermal Enthalpies= -417.998326 Sum of electronic and thermal Free Energies= -418.040552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.146 26.668 88.872 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.796 Vibrational 57.369 20.707 19.834 Vibration 1 0.595 1.978 4.869 Vibration 2 0.609 1.933 3.107 Vibration 3 0.626 1.878 2.424 Vibration 4 0.653 1.791 1.860 Vibration 5 0.658 1.778 1.798 Vibration 6 0.689 1.683 1.444 Vibration 7 0.764 1.475 0.971 Vibration 8 0.795 1.396 0.846 Vibration 9 0.818 1.338 0.765 Vibration 10 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.430334D-24 -24.366194 -56.105235 Total V=0 0.224281D+16 15.350792 35.346505 Vib (Bot) 0.191910D-37 -37.716903 -86.846379 Vib (Bot) 1 0.424454D+01 0.627830 1.445633 Vib (Bot) 2 0.170927D+01 0.232811 0.536067 Vib (Bot) 3 0.117813D+01 0.071194 0.163930 Vib (Bot) 4 0.846603D+00 -0.072320 -0.166523 Vib (Bot) 5 0.814320D+00 -0.089205 -0.205402 Vib (Bot) 6 0.646017D+00 -0.189756 -0.436929 Vib (Bot) 7 0.448682D+00 -0.348061 -0.801440 Vib (Bot) 8 0.400209D+00 -0.397713 -0.915768 Vib (Bot) 9 0.369480D+00 -0.432410 -0.995660 Vib (Bot) 10 0.304312D+00 -0.516682 -1.189703 Vib (V=0) 0.100019D+03 2.000083 4.605361 Vib (V=0) 1 0.477388D+01 0.678872 1.563160 Vib (V=0) 2 0.228090D+01 0.358107 0.824571 Vib (V=0) 3 0.177984D+01 0.250381 0.576524 Vib (V=0) 4 0.148323D+01 0.171208 0.394221 Vib (V=0) 5 0.145557D+01 0.163034 0.375399 Vib (V=0) 6 0.131691D+01 0.119555 0.275286 Vib (V=0) 7 0.117180D+01 0.068854 0.158541 Vib (V=0) 8 0.114044D+01 0.057074 0.131417 Vib (V=0) 9 0.112170D+01 0.049878 0.114848 Vib (V=0) 10 0.108533D+01 0.035560 0.081880 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.265048D+06 5.423324 12.487664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000212 0.000000375 0.000000249 2 1 -0.000000472 0.000000340 0.000000394 3 6 -0.000000073 -0.000000014 -0.000000125 4 1 -0.000000463 0.000000050 0.000000085 5 1 0.000000220 -0.000000030 0.000000168 6 6 -0.000000158 -0.000000561 -0.000000672 7 8 0.000000588 -0.000000216 -0.000000680 8 8 0.000000267 -0.000000247 0.000000157 9 8 0.000000763 0.000000119 0.000000540 10 1 0.000000667 0.000000252 0.000000629 11 8 -0.000000505 0.000000068 -0.000000143 12 1 -0.000000623 -0.000000136 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000763 RMS 0.000000398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000462 RMS 0.000000130 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 --- 0.00146 0.00400 0.00643 0.00809 0.00921 Eigenvalues --- 0.03693 0.04304 0.05417 0.07097 0.08583 Eigenvalues --- 0.09810 0.10728 0.15494 0.17111 0.17680 Eigenvalues --- 0.19031 0.20698 0.21770 0.25659 0.27862 Eigenvalues --- 0.30814 0.32725 0.33898 0.34314 0.34671 Eigenvalues --- 0.40645 0.46543 0.52513 0.53014 1.01185 Angle between quadratic step and forces= 80.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000757 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 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R2 2.88014 0.00000 0.00000 0.00000 0.00000 2.88014 R3 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 R4 2.59739 0.00000 0.00000 0.00000 0.00000 2.59739 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06083 0.00000 0.00000 0.00000 0.00000 2.06084 R7 2.85981 0.00000 0.00000 0.00000 0.00000 2.85981 R8 2.21660 0.00000 0.00000 0.00000 0.00000 2.21660 R9 2.69621 0.00000 0.00000 0.00000 0.00000 2.69621 R10 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R11 1.82067 0.00000 0.00000 0.00000 0.00000 1.82067 A1 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A2 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A3 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 A4 1.93739 0.00000 0.00000 0.00000 0.00000 1.93739 A5 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A6 1.84772 0.00000 0.00000 0.00000 0.00000 1.84772 A7 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A8 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A9 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A10 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A11 1.85551 0.00000 0.00000 0.00000 0.00000 1.85551 A12 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A13 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A14 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A15 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A16 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 D1 1.03133 0.00000 0.00000 0.00000 0.00000 1.03133 D2 -1.06575 0.00000 0.00000 0.00000 0.00000 -1.06574 D3 3.06851 0.00000 0.00000 0.00000 0.00000 3.06852 D4 3.13026 0.00000 0.00000 0.00000 0.00000 3.13027 D5 1.03319 0.00000 0.00000 0.00000 0.00000 1.03319 D6 -1.11574 0.00000 0.00000 0.00000 0.00000 -1.11574 D7 -1.08038 0.00000 0.00000 0.00000 0.00000 -1.08037 D8 3.10573 0.00000 0.00000 0.00000 0.00000 3.10573 D9 0.95680 0.00000 0.00000 0.00000 0.00000 0.95681 D10 0.92896 0.00000 0.00000 0.00000 0.00000 0.92896 D11 -1.19108 0.00000 0.00000 0.00000 0.00000 -1.19108 D12 2.94616 0.00000 0.00000 0.00000 0.00000 2.94616 D13 -2.98380 0.00000 0.00000 0.00000 0.00000 -2.98379 D14 -0.84729 0.00000 0.00000 0.00000 0.00000 -0.84729 D15 1.27660 0.00000 0.00000 0.00000 0.00000 1.27660 D16 2.67030 0.00000 0.00000 -0.00002 -0.00002 2.67028 D17 -1.54746 0.00000 0.00000 -0.00002 -0.00002 -1.54748 D18 0.50456 0.00000 0.00000 -0.00002 -0.00002 0.50454 D19 2.17629 0.00000 0.00000 -0.00001 -0.00001 2.17628 Item Value Threshold Converged? 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 10 hours 47 minutes 38.7 seconds. File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 6 00:50:35 2016.