Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496611/Gau-146597.inp" -scrdir="/scratch/2496611/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 146609. 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 13-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------- # 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 0.24702 1.03712 0.80613 H 0 0.20034 0.85304 -0.27596 C 0 1.4124 1.95364 1.1541 H 0 2.35607 1.42812 0.95875 H 0 1.38718 2.23861 2.21148 C 0 1.42369 3.20366 0.28627 O 0 1.94731 4.24329 0.5203 O 0 0.40106 -0.28453 1.30409 O 0 0.66441 -0.22712 2.73315 H 0 -0.24196 -0.20902 3.09509 O 0 -0.92979 1.64597 1.28097 H 0 -1.69891 1.2224 0.86625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0986 estimate D2E/DX2 ! ! R2 R(1,3) 1.5229 estimate D2E/DX2 ! ! R3 R(1,8) 1.4207 estimate D2E/DX2 ! ! R4 R(1,11) 1.4075 estimate D2E/DX2 ! ! R5 R(3,4) 1.0976 estimate D2E/DX2 ! ! R6 R(3,5) 1.0954 estimate D2E/DX2 ! ! R7 R(3,6) 1.5218 estimate D2E/DX2 ! ! R8 R(6,7) 1.1873 estimate D2E/DX2 ! ! R9 R(8,9) 1.4543 estimate D2E/DX2 ! ! R10 R(9,10) 0.9761 estimate D2E/DX2 ! ! R11 R(11,12) 0.9711 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0025 estimate D2E/DX2 ! ! A2 A(2,1,8) 101.1837 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.6686 estimate D2E/DX2 ! ! A4 A(3,1,8) 113.3784 estimate D2E/DX2 ! ! A5 A(3,1,11) 107.6018 estimate D2E/DX2 ! ! A6 A(8,1,11) 112.0132 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.2135 estimate D2E/DX2 ! ! A8 A(1,3,5) 111.07 estimate D2E/DX2 ! ! A9 A(1,3,6) 111.6988 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.4294 estimate D2E/DX2 ! ! A11 A(4,3,6) 106.583 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.6917 estimate D2E/DX2 ! ! A13 A(3,6,7) 127.5966 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.1072 estimate D2E/DX2 ! ! A15 A(8,9,10) 101.3589 estimate D2E/DX2 ! ! A16 A(1,11,12) 109.2359 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -67.5305 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 172.9292 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 50.1128 estimate D2E/DX2 ! ! D4 D(8,1,3,4) 45.5674 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -73.973 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 163.2107 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 170.0076 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 50.4672 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -72.3491 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 172.3443 estimate D2E/DX2 ! ! D11 D(3,1,8,9) 53.4307 estimate D2E/DX2 ! ! D12 D(11,1,8,9) -68.5832 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 42.2948 estimate D2E/DX2 ! ! D14 D(3,1,11,12) 164.3444 estimate D2E/DX2 ! ! D15 D(8,1,11,12) -70.3954 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 158.2763 estimate D2E/DX2 ! ! D17 D(4,3,6,7) -82.5108 estimate D2E/DX2 ! ! D18 D(5,3,6,7) 34.6777 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 86.755 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 0.247020 1.037123 0.806127 2 1 0 0.200337 0.853041 -0.275962 3 6 0 1.412403 1.953643 1.154096 4 1 0 2.356068 1.428123 0.958749 5 1 0 1.387184 2.238611 2.211481 6 6 0 1.423691 3.203660 0.286270 7 8 0 1.947314 4.243294 0.520304 8 8 0 0.401064 -0.284530 1.304086 9 8 0 0.664412 -0.227122 2.733151 10 1 0 -0.241957 -0.209018 3.095093 11 8 0 -0.929790 1.645971 1.280966 12 1 0 -1.698912 1.222397 0.866246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098627 0.000000 3 C 1.522895 2.173820 0.000000 4 H 2.150409 2.549982 1.097650 0.000000 5 H 2.172227 3.084766 1.095403 1.779035 0.000000 6 C 2.519661 2.708894 1.521773 2.115204 2.153855 7 O 3.640361 3.896125 2.435226 2.878282 2.681898 8 O 1.420724 1.957271 2.460634 2.621923 2.856928 9 O 2.342212 3.230616 2.794395 2.958046 2.621904 10 H 2.651666 3.561967 3.343873 3.740846 3.070140 11 O 1.407498 2.080853 2.365719 3.308799 2.566213 12 H 1.955657 2.246823 3.209028 4.061250 3.516580 6 7 8 9 10 6 C 0.000000 7 O 1.187347 0.000000 8 O 3.774809 4.848339 0.000000 9 O 4.281822 5.150452 1.454261 0.000000 10 H 4.723372 5.589771 1.904438 0.976133 0.000000 11 O 2.992438 3.949990 2.344897 2.856362 2.684243 12 H 3.743318 4.747680 2.621532 3.342416 3.023149 11 12 11 O 0.000000 12 H 0.971060 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 0.467765 0.422928 0.477960 2 1 0 0.279213 0.827517 1.481821 3 6 0 -0.629127 -0.550199 0.066791 4 1 0 -0.574638 -1.444714 0.700595 5 1 0 -0.511081 -0.858193 -0.977773 6 6 0 -2.014797 0.044213 0.272664 7 8 0 -3.028105 -0.281066 -0.253830 8 8 0 1.731808 -0.198335 0.664200 9 8 0 2.070467 -0.955907 -0.530065 10 1 0 2.500777 -0.271071 -1.076570 11 8 0 0.518421 1.441695 -0.491885 12 1 0 1.021949 2.193718 -0.139921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6810409 1.4173892 1.2774751 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 302.2606338252 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 = 302.2560156130 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.06D-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) = -418.095374541 A.U. after 18 cycles NFock= 18 Conv=0.66D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 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 -- -19.33715 -19.32791 -19.30350 -19.29277 -10.42006 Alpha occ. eigenvalues -- -10.39245 -10.33176 -1.24978 -1.19909 -1.16324 Alpha occ. eigenvalues -- -1.03167 -0.89955 -0.75586 -0.67815 -0.65597 Alpha occ. eigenvalues -- -0.62979 -0.59553 -0.55963 -0.55211 -0.54295 Alpha occ. eigenvalues -- -0.53344 -0.50763 -0.48123 -0.45468 -0.43229 Alpha occ. eigenvalues -- -0.40053 -0.39622 -0.28943 Alpha virt. eigenvalues -- 0.02210 0.03385 0.03468 0.04093 0.05216 Alpha virt. eigenvalues -- 0.05832 0.07014 0.07527 0.09339 0.10352 Alpha virt. eigenvalues -- 0.10431 0.10739 0.11890 0.12222 0.13058 Alpha virt. eigenvalues -- 0.13517 0.14763 0.15568 0.16163 0.16922 Alpha virt. eigenvalues -- 0.17330 0.18757 0.19202 0.19979 0.21623 Alpha virt. eigenvalues -- 0.21960 0.22336 0.23358 0.24066 0.24189 Alpha virt. eigenvalues -- 0.24647 0.25065 0.26797 0.27109 0.28074 Alpha virt. eigenvalues -- 0.28733 0.29347 0.29689 0.30105 0.31564 Alpha virt. eigenvalues -- 0.32582 0.33093 0.33634 0.34074 0.35163 Alpha virt. eigenvalues -- 0.35385 0.36182 0.36722 0.37471 0.37763 Alpha virt. eigenvalues -- 0.39160 0.41009 0.41365 0.42419 0.43109 Alpha virt. eigenvalues -- 0.43224 0.43595 0.44466 0.45297 0.45853 Alpha virt. eigenvalues -- 0.46493 0.47826 0.48346 0.49652 0.50398 Alpha virt. eigenvalues -- 0.51063 0.52180 0.53249 0.53501 0.53813 Alpha virt. eigenvalues -- 0.56182 0.56415 0.57591 0.60515 0.61054 Alpha virt. eigenvalues -- 0.61685 0.63086 0.63953 0.65188 0.65906 Alpha virt. eigenvalues -- 0.67235 0.68740 0.69679 0.71624 0.72751 Alpha virt. eigenvalues -- 0.73720 0.74864 0.75155 0.75834 0.78023 Alpha virt. eigenvalues -- 0.78189 0.78955 0.79513 0.79835 0.82677 Alpha virt. eigenvalues -- 0.83414 0.83815 0.84932 0.85762 0.86329 Alpha virt. eigenvalues -- 0.88015 0.89548 0.90713 0.91294 0.92045 Alpha virt. eigenvalues -- 0.92677 0.93173 0.93873 0.95036 0.95646 Alpha virt. eigenvalues -- 0.96601 0.97638 0.98065 0.99737 0.99957 Alpha virt. eigenvalues -- 1.01188 1.02456 1.03268 1.04229 1.05404 Alpha virt. eigenvalues -- 1.06385 1.06708 1.08144 1.09758 1.10625 Alpha virt. eigenvalues -- 1.11300 1.12240 1.12929 1.14692 1.15354 Alpha virt. eigenvalues -- 1.16521 1.17208 1.19145 1.19873 1.21475 Alpha virt. eigenvalues -- 1.22982 1.24462 1.25117 1.28130 1.28710 Alpha virt. eigenvalues -- 1.29164 1.29927 1.30892 1.32883 1.33350 Alpha virt. eigenvalues -- 1.36134 1.36794 1.36993 1.38255 1.39096 Alpha virt. eigenvalues -- 1.40065 1.41489 1.42174 1.42843 1.43618 Alpha virt. eigenvalues -- 1.47449 1.48357 1.48688 1.50561 1.51320 Alpha virt. eigenvalues -- 1.52295 1.55010 1.56089 1.57451 1.58135 Alpha virt. eigenvalues -- 1.59177 1.59309 1.60706 1.61685 1.63722 Alpha virt. eigenvalues -- 1.64620 1.66507 1.68401 1.69866 1.70942 Alpha virt. eigenvalues -- 1.71802 1.75154 1.77964 1.80227 1.81023 Alpha virt. eigenvalues -- 1.81977 1.83334 1.83655 1.85985 1.87738 Alpha virt. eigenvalues -- 1.88807 1.90462 1.92833 1.93927 1.95831 Alpha virt. eigenvalues -- 1.97720 1.99312 2.01969 2.05995 2.07119 Alpha virt. eigenvalues -- 2.09046 2.10106 2.12315 2.13313 2.14459 Alpha virt. eigenvalues -- 2.16462 2.18499 2.18776 2.21691 2.22129 Alpha virt. eigenvalues -- 2.24723 2.26628 2.29029 2.30529 2.31953 Alpha virt. eigenvalues -- 2.33795 2.35429 2.37100 2.38167 2.38514 Alpha virt. eigenvalues -- 2.39910 2.43129 2.45044 2.47183 2.48129 Alpha virt. eigenvalues -- 2.51556 2.53129 2.55343 2.59068 2.60017 Alpha virt. eigenvalues -- 2.61491 2.62721 2.63885 2.66076 2.66704 Alpha virt. eigenvalues -- 2.68876 2.69812 2.71234 2.73468 2.74338 Alpha virt. eigenvalues -- 2.77501 2.79657 2.80346 2.82237 2.85822 Alpha virt. eigenvalues -- 2.86006 2.86553 2.90847 2.91843 2.96780 Alpha virt. eigenvalues -- 2.99439 3.00095 3.00731 3.04529 3.10118 Alpha virt. eigenvalues -- 3.13077 3.15147 3.16772 3.18501 3.19936 Alpha virt. eigenvalues -- 3.21921 3.29643 3.30226 3.33566 3.35727 Alpha virt. eigenvalues -- 3.36297 3.41841 3.43755 3.44958 3.46025 Alpha virt. eigenvalues -- 3.48072 3.49764 3.51515 3.54459 3.55174 Alpha virt. eigenvalues -- 3.58460 3.58752 3.60990 3.63311 3.67220 Alpha virt. eigenvalues -- 3.68736 3.72151 3.75197 3.77994 3.81197 Alpha virt. eigenvalues -- 3.81947 3.83023 3.86077 3.88929 3.91525 Alpha virt. eigenvalues -- 3.92980 3.95724 3.99546 4.02067 4.04760 Alpha virt. eigenvalues -- 4.07131 4.08368 4.09056 4.10955 4.12282 Alpha virt. eigenvalues -- 4.15892 4.17395 4.21755 4.21998 4.24866 Alpha virt. eigenvalues -- 4.26292 4.29565 4.29824 4.34124 4.35669 Alpha virt. eigenvalues -- 4.38203 4.41038 4.42460 4.45615 4.48199 Alpha virt. eigenvalues -- 4.52051 4.53561 4.54755 4.60468 4.63732 Alpha virt. eigenvalues -- 4.67270 4.67771 4.72078 4.74054 4.75554 Alpha virt. eigenvalues -- 4.82882 4.86210 4.86548 4.91851 4.93397 Alpha virt. eigenvalues -- 4.95347 4.95589 5.01304 5.03458 5.07279 Alpha virt. eigenvalues -- 5.08996 5.10012 5.11174 5.19006 5.22429 Alpha virt. eigenvalues -- 5.23421 5.25875 5.28163 5.30926 5.37223 Alpha virt. eigenvalues -- 5.44431 5.50155 5.54299 5.59186 5.70735 Alpha virt. eigenvalues -- 5.74546 5.79923 5.83087 5.94979 6.02013 Alpha virt. eigenvalues -- 6.11762 6.19475 6.21019 6.23941 6.25251 Alpha virt. eigenvalues -- 6.30482 6.32356 6.41767 6.45194 6.48235 Alpha virt. eigenvalues -- 6.50048 6.51278 6.52227 6.55270 6.57339 Alpha virt. eigenvalues -- 6.59083 6.62609 6.68924 6.75790 6.78566 Alpha virt. eigenvalues -- 6.80116 6.81084 6.81411 6.84377 6.86274 Alpha virt. eigenvalues -- 6.90808 6.92505 6.92612 6.94606 6.95668 Alpha virt. eigenvalues -- 6.99520 7.01449 7.04242 7.07611 7.10556 Alpha virt. eigenvalues -- 7.12576 7.14764 7.18443 7.20582 7.26127 Alpha virt. eigenvalues -- 7.28329 7.29438 7.32745 7.45987 7.47768 Alpha virt. eigenvalues -- 7.58162 7.65917 7.71731 7.81799 8.09969 Alpha virt. eigenvalues -- 8.12431 8.33305 14.16893 14.79304 14.87064 Alpha virt. eigenvalues -- 14.91909 15.69421 17.15215 18.03872 Beta occ. eigenvalues -- -19.33718 -19.32784 -19.29625 -19.29276 -10.42010 Beta occ. eigenvalues -- -10.38417 -10.32875 -1.24973 -1.18201 -1.16311 Beta occ. eigenvalues -- -1.03157 -0.89015 -0.75097 -0.67516 -0.64046 Beta occ. eigenvalues -- -0.62790 -0.58567 -0.54905 -0.54583 -0.53425 Beta occ. eigenvalues -- -0.52580 -0.47783 -0.46830 -0.44800 -0.43212 Beta occ. eigenvalues -- -0.39997 -0.39438 Beta virt. eigenvalues -- -0.00791 0.02504 0.03752 0.04795 0.04911 Beta virt. eigenvalues -- 0.05693 0.06435 0.07357 0.08008 0.09533 Beta virt. eigenvalues -- 0.10793 0.11100 0.11239 0.12355 0.12945 Beta virt. eigenvalues -- 0.13570 0.13964 0.15064 0.15941 0.16485 Beta virt. eigenvalues -- 0.17208 0.17621 0.19309 0.19404 0.20247 Beta virt. eigenvalues -- 0.21797 0.22355 0.22634 0.23729 0.24208 Beta virt. eigenvalues -- 0.24628 0.24932 0.25521 0.27063 0.27421 Beta virt. eigenvalues -- 0.28346 0.29079 0.29496 0.29911 0.30223 Beta virt. eigenvalues -- 0.31845 0.32687 0.33214 0.34129 0.34384 Beta virt. eigenvalues -- 0.35279 0.35552 0.36430 0.36846 0.37538 Beta virt. eigenvalues -- 0.38064 0.39275 0.41216 0.41583 0.42486 Beta virt. eigenvalues -- 0.43258 0.43696 0.44052 0.44605 0.45323 Beta virt. eigenvalues -- 0.46015 0.46796 0.47988 0.48442 0.49821 Beta virt. eigenvalues -- 0.50684 0.51355 0.52316 0.53310 0.53586 Beta virt. eigenvalues -- 0.54253 0.56302 0.56750 0.57645 0.60697 Beta virt. eigenvalues -- 0.61193 0.61976 0.63325 0.64049 0.65450 Beta virt. eigenvalues -- 0.66142 0.67733 0.68999 0.69676 0.71797 Beta virt. eigenvalues -- 0.72854 0.73719 0.75038 0.75499 0.75892 Beta virt. eigenvalues -- 0.78099 0.78283 0.79021 0.79694 0.79941 Beta virt. eigenvalues -- 0.82891 0.83489 0.84043 0.85155 0.86092 Beta virt. eigenvalues -- 0.86499 0.88112 0.89671 0.90778 0.91471 Beta virt. eigenvalues -- 0.92224 0.92860 0.93239 0.93887 0.95097 Beta virt. eigenvalues -- 0.95880 0.96705 0.97890 0.98328 0.99856 Beta virt. eigenvalues -- 1.00084 1.01345 1.02690 1.03391 1.04366 Beta virt. eigenvalues -- 1.05622 1.06553 1.06868 1.08313 1.10152 Beta virt. eigenvalues -- 1.10853 1.11463 1.12346 1.13004 1.14794 Beta virt. eigenvalues -- 1.15485 1.16663 1.17469 1.19249 1.19940 Beta virt. eigenvalues -- 1.21752 1.23131 1.24542 1.25174 1.28187 Beta virt. eigenvalues -- 1.28797 1.29318 1.29942 1.30978 1.32965 Beta virt. eigenvalues -- 1.33760 1.36419 1.36865 1.37121 1.38429 Beta virt. eigenvalues -- 1.39242 1.40269 1.41503 1.42279 1.43043 Beta virt. eigenvalues -- 1.43705 1.47607 1.48584 1.48768 1.50880 Beta virt. eigenvalues -- 1.51439 1.52385 1.55209 1.56387 1.57653 Beta virt. eigenvalues -- 1.58187 1.59319 1.59498 1.60948 1.62071 Beta virt. eigenvalues -- 1.63854 1.64727 1.66689 1.68549 1.69987 Beta virt. eigenvalues -- 1.71060 1.72063 1.75391 1.78141 1.80576 Beta virt. eigenvalues -- 1.81239 1.82174 1.83474 1.83847 1.86220 Beta virt. eigenvalues -- 1.87872 1.89002 1.90701 1.93069 1.94047 Beta virt. eigenvalues -- 1.95967 1.97946 1.99688 2.02283 2.06126 Beta virt. eigenvalues -- 2.07239 2.09106 2.10366 2.12437 2.13595 Beta virt. eigenvalues -- 2.14652 2.16676 2.18646 2.18880 2.21795 Beta virt. eigenvalues -- 2.22345 2.24959 2.27020 2.29309 2.30931 Beta virt. eigenvalues -- 2.32165 2.33912 2.35640 2.37383 2.38493 Beta virt. eigenvalues -- 2.38856 2.40340 2.43419 2.45156 2.47440 Beta virt. eigenvalues -- 2.48342 2.51737 2.53462 2.55509 2.59393 Beta virt. eigenvalues -- 2.60515 2.61884 2.62916 2.64440 2.66302 Beta virt. eigenvalues -- 2.66994 2.69298 2.70097 2.71485 2.73885 Beta virt. eigenvalues -- 2.74745 2.77904 2.79873 2.80407 2.82533 Beta virt. eigenvalues -- 2.86193 2.86384 2.86731 2.91024 2.92211 Beta virt. eigenvalues -- 2.96962 2.99859 3.00171 3.00972 3.04901 Beta virt. eigenvalues -- 3.10363 3.13173 3.15366 3.17266 3.19254 Beta virt. eigenvalues -- 3.20588 3.22243 3.30628 3.31328 3.34125 Beta virt. eigenvalues -- 3.36491 3.37179 3.42327 3.44519 3.46270 Beta virt. eigenvalues -- 3.46924 3.50373 3.52121 3.52590 3.55558 Beta virt. eigenvalues -- 3.56243 3.59456 3.60064 3.61594 3.64201 Beta virt. eigenvalues -- 3.68266 3.69630 3.72542 3.75722 3.78475 Beta virt. eigenvalues -- 3.81471 3.82176 3.83443 3.86419 3.89398 Beta virt. eigenvalues -- 3.91738 3.93235 3.95983 3.99745 4.02909 Beta virt. eigenvalues -- 4.05313 4.07442 4.08657 4.09460 4.11153 Beta virt. eigenvalues -- 4.12766 4.16070 4.18011 4.22026 4.22274 Beta virt. eigenvalues -- 4.25153 4.26528 4.29848 4.30370 4.34529 Beta virt. eigenvalues -- 4.36160 4.38445 4.41267 4.42593 4.45792 Beta virt. eigenvalues -- 4.48495 4.52385 4.53793 4.55128 4.60745 Beta virt. eigenvalues -- 4.64511 4.67477 4.67922 4.72494 4.74210 Beta virt. eigenvalues -- 4.75963 4.83214 4.86305 4.86950 4.92026 Beta virt. eigenvalues -- 4.93526 4.95549 4.95776 5.01636 5.03655 Beta virt. eigenvalues -- 5.07612 5.09364 5.10303 5.11346 5.19168 Beta virt. eigenvalues -- 5.22711 5.23888 5.26200 5.29108 5.31627 Beta virt. eigenvalues -- 5.37396 5.44552 5.50405 5.54377 5.59346 Beta virt. eigenvalues -- 5.70924 5.75254 5.80156 5.83178 5.95245 Beta virt. eigenvalues -- 6.02134 6.12189 6.19842 6.22320 6.25268 Beta virt. eigenvalues -- 6.25396 6.30553 6.32388 6.41794 6.45312 Beta virt. eigenvalues -- 6.48430 6.50083 6.51991 6.52716 6.55418 Beta virt. eigenvalues -- 6.58380 6.59194 6.62637 6.68966 6.75814 Beta virt. eigenvalues -- 6.79537 6.80658 6.82264 6.82832 6.85207 Beta virt. eigenvalues -- 6.86352 6.90891 6.92517 6.92870 6.95196 Beta virt. eigenvalues -- 6.96414 6.99857 7.01520 7.04263 7.08057 Beta virt. eigenvalues -- 7.11213 7.12655 7.14943 7.18957 7.20775 Beta virt. eigenvalues -- 7.26316 7.29231 7.30505 7.34018 7.46031 Beta virt. eigenvalues -- 7.47815 7.58176 7.65924 7.71733 7.81808 Beta virt. eigenvalues -- 8.09978 8.12436 8.33306 14.17089 14.79815 Beta virt. eigenvalues -- 14.87608 14.92997 15.69489 17.15444 18.04100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101526 0.339933 -0.009637 -0.015499 -0.044225 -0.030555 2 H 0.339933 0.383568 -0.044214 -0.005348 0.008907 -0.037182 3 C -0.009637 -0.044214 5.612272 0.438662 0.298689 -0.180586 4 H -0.015499 -0.005348 0.438662 0.362939 -0.011400 -0.040714 5 H -0.044225 0.008907 0.298689 -0.011400 0.497875 0.024309 6 C -0.030555 -0.037182 -0.180586 -0.040714 0.024309 6.136660 7 O 0.018031 0.002738 0.012838 -0.002940 0.014283 0.078659 8 O -0.008480 -0.005996 0.027874 -0.006607 -0.010713 0.013044 9 O -0.029312 -0.009012 0.031479 -0.002224 -0.029733 0.001760 10 H -0.001180 -0.001267 -0.002117 0.001589 -0.004301 0.000347 11 O 0.078946 -0.024337 -0.028169 0.005682 -0.010758 0.000209 12 H 0.009946 -0.004028 0.013478 0.000021 -0.000868 0.002298 7 8 9 10 11 12 1 C 0.018031 -0.008480 -0.029312 -0.001180 0.078946 0.009946 2 H 0.002738 -0.005996 -0.009012 -0.001267 -0.024337 -0.004028 3 C 0.012838 0.027874 0.031479 -0.002117 -0.028169 0.013478 4 H -0.002940 -0.006607 -0.002224 0.001589 0.005682 0.000021 5 H 0.014283 -0.010713 -0.029733 -0.004301 -0.010758 -0.000868 6 C 0.078659 0.013044 0.001760 0.000347 0.000209 0.002298 7 O 8.363398 -0.002013 0.000169 0.000017 -0.000791 0.000147 8 O -0.002013 8.586661 -0.185478 0.041602 -0.047361 0.003135 9 O 0.000169 -0.185478 8.308418 0.206791 0.001785 0.003136 10 H 0.000017 0.041602 0.206791 0.546529 0.023337 -0.000657 11 O -0.000791 -0.047361 0.001785 0.023337 8.331216 0.183127 12 H 0.000147 0.003135 0.003136 -0.000657 0.183127 0.670404 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.032368 -0.000805 0.019706 0.001963 -0.006665 -0.041889 2 H -0.000805 -0.014178 0.001211 -0.000942 -0.003741 -0.000664 3 C 0.019706 0.001211 0.302660 0.002882 -0.051280 -0.187695 4 H 0.001963 -0.000942 0.002882 -0.012011 -0.001156 0.002251 5 H -0.006665 -0.003741 -0.051280 -0.001156 0.021732 0.069166 6 C -0.041889 -0.000664 -0.187695 0.002251 0.069166 1.023896 7 O 0.002647 0.000705 0.018120 0.000496 -0.003948 -0.198026 8 O -0.002488 0.002391 0.001309 -0.000122 0.000668 -0.003989 9 O 0.000716 -0.000842 -0.000628 -0.000174 -0.000978 0.000875 10 H 0.000532 -0.000072 0.000050 -0.000048 -0.000455 -0.000431 11 O -0.000589 -0.000619 0.005724 -0.000254 -0.001488 -0.006633 12 H -0.004216 0.001257 -0.002010 -0.000059 0.000712 0.004263 7 8 9 10 11 12 1 C 0.002647 -0.002488 0.000716 0.000532 -0.000589 -0.004216 2 H 0.000705 0.002391 -0.000842 -0.000072 -0.000619 0.001257 3 C 0.018120 0.001309 -0.000628 0.000050 0.005724 -0.002010 4 H 0.000496 -0.000122 -0.000174 -0.000048 -0.000254 -0.000059 5 H -0.003948 0.000668 -0.000978 -0.000455 -0.001488 0.000712 6 C -0.198026 -0.003989 0.000875 -0.000431 -0.006633 0.004263 7 O 0.409450 0.000183 -0.000121 -0.000001 0.000317 -0.000193 8 O 0.000183 -0.000348 0.000561 0.000021 -0.000197 -0.000067 9 O -0.000121 0.000561 0.002554 0.000352 -0.000403 0.000224 10 H -0.000001 0.000021 0.000352 -0.000558 0.000128 -0.000109 11 O 0.000317 -0.000197 -0.000403 0.000128 0.001020 0.001558 12 H -0.000193 -0.000067 0.000224 -0.000109 0.001558 -0.000561 Mulliken charges and spin densities: 1 2 1 C 0.590506 0.001280 2 H 0.396238 -0.016298 3 C -0.170571 0.110049 4 H 0.275839 -0.007175 5 H 0.267934 0.022567 6 C 0.031751 0.661123 7 O -0.484537 0.229630 8 O -0.405667 -0.002081 9 O -0.297779 0.002137 10 H 0.189309 -0.000592 11 O -0.512884 -0.001435 12 H 0.119861 0.000797 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.986744 -0.015018 3 C 0.373203 0.125440 6 C 0.031751 0.661123 7 O -0.484537 0.229630 8 O -0.405667 -0.002081 9 O -0.108470 0.001545 11 O -0.393024 -0.000638 Electronic spatial extent (au): = 882.2778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3837 Y= 1.4322 Z= 0.3140 Tot= 2.7985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9900 YY= -37.6425 ZZ= -39.1381 XY= 5.5108 XZ= -4.1216 YZ= 0.9919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0665 YY= 4.2810 ZZ= 2.7854 XY= 5.5108 XZ= -4.1216 YZ= 0.9919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0083 YYY= 12.0830 ZZZ= -4.7239 XYY= 6.5898 XXY= 10.2966 XXZ= -9.9289 XZZ= 6.5419 YZZ= -1.2081 YYZ= 2.6192 XYZ= 2.2052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9015 YYYY= -152.8324 ZZZZ= -96.0851 XXXY= 8.3364 XXXZ= -36.5443 YYYX= 24.9046 YYYZ= -2.1523 ZZZX= -3.6922 ZZZY= 2.8981 XXYY= -158.9219 XXZZ= -135.9940 YYZZ= -47.6945 XXYZ= -4.9025 YYXZ= 2.2322 ZZXY= 1.0540 N-N= 3.022560156130D+02 E-N=-1.587078494427D+03 KE= 4.155574564707D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00133 -1.49598 -0.53380 -0.49901 2 H(1) -0.00004 -0.17288 -0.06169 -0.05767 3 C(13) 0.11689 131.40848 46.88981 43.83315 4 H(1) -0.00170 -7.58607 -2.70690 -2.53044 5 H(1) 0.00525 23.45518 8.36939 7.82381 6 C(13) 0.28958 325.54652 116.16309 108.59063 7 O(17) 0.05075 -30.76361 -10.97722 -10.26164 8 O(17) -0.00011 0.06863 0.02449 0.02289 9 O(17) 0.00433 -2.62363 -0.93618 -0.87515 10 H(1) 0.00001 0.04061 0.01449 0.01354 11 O(17) -0.00011 0.06442 0.02299 0.02149 12 H(1) -0.00008 -0.37162 -0.13260 -0.12396 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.017814 -0.010819 -0.006994 2 Atom 0.009118 -0.005660 -0.003459 3 Atom 0.157415 -0.048816 -0.108600 4 Atom -0.001430 0.009188 -0.007757 5 Atom 0.000906 -0.011750 0.010844 6 Atom -0.344692 0.215978 0.128714 7 Atom -0.484555 0.407518 0.077037 8 Atom 0.001404 -0.000606 -0.000798 9 Atom 0.012470 -0.005918 -0.006552 10 Atom 0.002582 -0.001352 -0.001231 11 Atom 0.004929 -0.001589 -0.003339 12 Atom 0.002552 -0.000075 -0.002477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000262 -0.003050 -0.000344 2 Atom 0.003649 0.007027 0.003056 3 Atom -0.126590 -0.047226 0.025095 4 Atom -0.016191 0.002166 -0.012203 5 Atom -0.009481 -0.007167 0.009463 6 Atom -0.048290 -0.050576 0.490576 7 Atom -0.446554 -0.351729 0.988701 8 Atom -0.001321 0.001179 0.000261 9 Atom -0.003510 0.000514 -0.000455 10 Atom 0.000137 -0.001328 -0.000178 11 Atom 0.004077 -0.003528 -0.002576 12 Atom 0.003528 -0.001042 -0.000523 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0109 -1.457 -0.520 -0.486 0.0202 0.9943 0.1043 1 C(13) Bbb -0.0073 -0.983 -0.351 -0.328 0.1187 -0.1060 0.9873 Bcc 0.0182 2.440 0.871 0.814 0.9927 -0.0075 -0.1202 Baa -0.0080 -4.242 -1.514 -1.415 0.1325 0.7107 -0.6909 2 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 -0.4541 0.6631 0.5950 Bcc 0.0134 7.132 2.545 2.379 0.8810 0.2349 0.4106 Baa -0.1178 -15.803 -5.639 -5.271 0.0257 -0.2999 0.9536 3 C(13) Bbb -0.1083 -14.538 -5.187 -4.849 0.4524 0.8541 0.2564 Bcc 0.2261 30.341 10.826 10.121 0.8914 -0.4249 -0.1576 Baa -0.0176 -9.384 -3.348 -3.130 0.5103 0.5926 0.6232 4 H(1) Bbb -0.0072 -3.863 -1.378 -1.289 -0.6887 -0.1523 0.7088 Bcc 0.0248 13.247 4.727 4.419 -0.5150 0.7910 -0.3304 Baa -0.0179 -9.527 -3.399 -3.178 0.3787 0.9030 -0.2032 5 H(1) Bbb -0.0020 -1.080 -0.385 -0.360 0.7869 -0.1985 0.5843 Bcc 0.0199 10.607 3.785 3.538 -0.4872 0.3811 0.7857 Baa -0.3502 -46.997 -16.770 -15.677 0.9857 -0.0544 0.1598 6 C(13) Bbb -0.3194 -42.865 -15.295 -14.298 -0.1542 -0.6750 0.7215 Bcc 0.6697 89.862 32.065 29.975 -0.0686 0.7358 0.6737 Baa -0.7636 55.251 19.715 18.430 -0.1676 -0.6725 0.7209 7 O(17) Bbb -0.6511 47.111 16.810 15.714 0.9433 0.1032 0.3156 Bcc 1.4146 -102.362 -36.525 -34.144 -0.2866 0.7329 0.6171 Baa -0.0019 0.138 0.049 0.046 -0.4701 -0.6056 0.6421 8 O(17) Bbb -0.0004 0.032 0.012 0.011 0.0543 0.7062 0.7059 Bcc 0.0024 -0.170 -0.061 -0.057 0.8809 -0.3668 0.2991 Baa -0.0069 0.501 0.179 0.167 0.1074 0.6970 0.7090 9 O(17) Bbb -0.0062 0.450 0.160 0.150 -0.1497 -0.6937 0.7046 Bcc 0.0131 -0.950 -0.339 -0.317 0.9829 -0.1818 0.0299 Baa -0.0017 -0.905 -0.323 -0.302 0.2665 0.3566 0.8954 10 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 -0.1450 0.9333 -0.3286 Bcc 0.0030 1.604 0.572 0.535 0.9529 0.0423 -0.3004 Baa -0.0052 0.379 0.135 0.126 0.0995 0.4976 0.8617 11 O(17) Bbb -0.0032 0.233 0.083 0.078 -0.5391 0.7548 -0.3737 Bcc 0.0085 -0.612 -0.218 -0.204 0.8363 0.4273 -0.3434 Baa -0.0028 -1.474 -0.526 -0.492 0.4231 -0.3968 0.8146 12 H(1) Bbb -0.0024 -1.288 -0.460 -0.430 -0.3983 0.7261 0.5605 Bcc 0.0052 2.762 0.986 0.921 0.8139 0.5616 -0.1492 --------------------------------------------------------------------------------- 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 -0.003970920 -0.002591587 0.004139975 2 1 0.000235116 0.001047342 0.002886349 3 6 -0.000177296 -0.001493388 0.000210577 4 1 -0.003332036 0.002182962 0.000208523 5 1 -0.000315481 -0.000675075 -0.003787545 6 6 0.010984169 0.018336040 0.007623907 7 8 -0.011197156 -0.022377074 -0.004994893 8 8 0.002294444 0.009072136 0.013266519 9 8 -0.013646545 0.000026462 -0.012095939 10 1 0.010804845 0.000167275 -0.004794020 11 8 -0.001986611 -0.008615012 -0.007499091 12 1 0.010307470 0.004919920 0.004835640 ------------------------------------------------------------------- Cartesian Forces: Max 0.022377074 RMS 0.007944895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025515843 RMS 0.005772010 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 --- 0.00463 0.00478 0.00577 0.01418 0.01593 Eigenvalues --- 0.04808 0.05626 0.05739 0.05792 0.09601 Eigenvalues --- 0.11378 0.13814 0.16000 0.16000 0.19010 Eigenvalues --- 0.20866 0.22055 0.25000 0.25000 0.30089 Eigenvalues --- 0.30196 0.33834 0.33943 0.34196 0.37692 Eigenvalues --- 0.42351 0.44400 0.52143 0.53161 1.11447 RFO step: Lambda=-2.77489669D-03 EMin= 4.63091315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03718603 RMS(Int)= 0.00099007 Iteration 2 RMS(Cart)= 0.00085422 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07610 -0.00303 0.00000 -0.00888 -0.00888 2.06723 R2 2.87785 -0.00568 0.00000 -0.01871 -0.01871 2.85914 R3 2.68478 -0.00995 0.00000 -0.02334 -0.02334 2.66144 R4 2.65979 -0.00946 0.00000 -0.02116 -0.02116 2.63862 R5 2.07426 -0.00395 0.00000 -0.01153 -0.01153 2.06272 R6 2.07001 -0.00382 0.00000 -0.01109 -0.01109 2.05892 R7 2.87573 -0.00482 0.00000 -0.01582 -0.01582 2.85992 R8 2.24376 -0.02552 0.00000 -0.02284 -0.02284 2.22092 R9 2.74816 -0.01710 0.00000 -0.04505 -0.04505 2.70311 R10 1.84462 -0.01181 0.00000 -0.02252 -0.02252 1.82210 R11 1.83504 -0.01237 0.00000 -0.02316 -0.02316 1.81188 A1 1.93736 -0.00003 0.00000 0.00001 0.00002 1.93738 A2 1.76599 0.00067 0.00000 0.00732 0.00732 1.77331 A3 1.94899 -0.00003 0.00000 0.00142 0.00142 1.95041 A4 1.97883 -0.00095 0.00000 -0.00592 -0.00593 1.97290 A5 1.87801 0.00014 0.00000 -0.00155 -0.00157 1.87644 A6 1.95500 0.00020 0.00000 -0.00087 -0.00089 1.95411 A7 1.90614 0.00033 0.00000 0.00279 0.00278 1.90892 A8 1.93854 0.00001 0.00000 -0.00009 -0.00010 1.93844 A9 1.94951 -0.00048 0.00000 -0.00337 -0.00337 1.94614 A10 1.89245 0.00023 0.00000 0.00509 0.00508 1.89753 A11 1.86022 -0.00014 0.00000 -0.00245 -0.00245 1.85777 A12 1.91448 0.00006 0.00000 -0.00175 -0.00176 1.91272 A13 2.22698 -0.00014 0.00000 -0.00054 -0.00054 2.22644 A14 1.90428 -0.00255 0.00000 -0.01008 -0.01008 1.89420 A15 1.76905 -0.00079 0.00000 -0.00488 -0.00488 1.76416 A16 1.90653 -0.00152 0.00000 -0.00934 -0.00934 1.89718 D1 -1.17863 0.00020 0.00000 0.00383 0.00384 -1.17479 D2 3.01818 -0.00031 0.00000 -0.00420 -0.00420 3.01399 D3 0.87463 -0.00005 0.00000 0.00054 0.00054 0.87517 D4 0.79530 0.00044 0.00000 0.00939 0.00939 0.80469 D5 -1.29107 -0.00007 0.00000 0.00136 0.00135 -1.28972 D6 2.84856 0.00019 0.00000 0.00610 0.00609 2.85465 D7 2.96719 0.00016 0.00000 0.00309 0.00310 2.97029 D8 0.88082 -0.00035 0.00000 -0.00494 -0.00494 0.87588 D9 -1.26273 -0.00009 0.00000 -0.00021 -0.00020 -1.26293 D10 3.00798 -0.00027 0.00000 -0.00689 -0.00690 3.00107 D11 0.93254 -0.00019 0.00000 -0.00857 -0.00856 0.92398 D12 -1.19700 0.00018 0.00000 -0.00143 -0.00143 -1.19844 D13 0.73818 0.00028 0.00000 0.00189 0.00189 0.74007 D14 2.86835 0.00031 0.00000 0.00175 0.00176 2.87011 D15 -1.22863 -0.00066 0.00000 -0.00748 -0.00748 -1.23611 D16 2.76244 -0.00008 0.00000 0.00208 0.00208 2.76453 D17 -1.44009 -0.00004 0.00000 0.00204 0.00205 -1.43804 D18 0.60524 0.00019 0.00000 0.00579 0.00578 0.61102 D19 1.51416 -0.00073 0.00000 -0.08526 -0.08526 1.42890 Item Value Threshold Converged? Maximum Force 0.025516 0.000002 NO RMS Force 0.005772 0.000001 NO Maximum Displacement 0.185588 0.000006 NO RMS Displacement 0.037125 0.000004 NO Predicted change in Energy=-1.406258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246009 1.030523 0.808134 2 1 0 0.198662 0.856651 -0.270852 3 6 0 1.404374 1.937643 1.160940 4 1 0 2.344026 1.420316 0.958699 5 1 0 1.377681 2.215246 2.214176 6 6 0 1.410769 3.187005 0.306867 7 8 0 1.929388 4.214584 0.544260 8 8 0 0.402653 -0.279976 1.299631 9 8 0 0.670613 -0.210152 2.702996 10 1 0 -0.220706 -0.110809 3.057103 11 8 0 -0.919603 1.631978 1.286936 12 1 0 -1.675034 1.212185 0.871717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093930 0.000000 3 C 1.512994 2.161553 0.000000 4 H 2.139225 2.536158 1.091546 0.000000 5 H 2.158983 3.067772 1.089533 1.772557 0.000000 6 C 2.501669 2.689519 1.513403 2.101676 2.140849 7 O 3.611321 3.864652 2.416691 2.855104 2.662771 8 O 1.408373 1.949346 2.437317 2.603105 2.830761 9 O 2.304358 3.194460 2.743968 2.915700 2.573217 10 H 2.564824 3.491007 3.229934 3.650410 2.945488 11 O 1.396299 2.068418 2.347377 3.286916 2.545091 12 H 1.930660 2.223197 3.176900 4.025385 3.482440 6 7 8 9 10 6 C 0.000000 7 O 1.175262 0.000000 8 O 3.744574 4.806514 0.000000 9 O 4.222551 5.081628 1.430424 0.000000 10 H 4.593592 5.444843 1.872406 0.964215 0.000000 11 O 2.968043 3.916398 2.324670 2.815573 2.580553 12 H 3.706905 4.702498 2.593538 3.298285 2.939608 11 12 11 O 0.000000 12 H 0.958806 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 0.471692 0.419173 0.476961 2 1 0 0.282831 0.822262 1.476227 3 6 0 -0.617707 -0.547565 0.067356 4 1 0 -0.569225 -1.436491 0.698967 5 1 0 -0.501455 -0.850789 -0.972655 6 6 0 -1.993790 0.048379 0.271398 7 8 0 -2.997753 -0.272150 -0.248757 8 8 0 1.722663 -0.203037 0.654282 9 8 0 2.030948 -0.948758 -0.526808 10 1 0 2.380423 -0.255003 -1.098018 11 8 0 0.522252 1.428151 -0.486916 12 1 0 1.021372 2.166451 -0.133220 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7795304 1.4502659 1.3066376 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 305.4643074333 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 = 305.4596715299 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.90D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000904 -0.001225 0.001415 Ang= -0.24 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) = -418.096782493 A.U. after 14 cycles NFock= 14 Conv=0.74D-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 0.000254169 -0.001639593 -0.000269390 2 1 0.000007997 0.000738072 -0.000330938 3 6 0.000510355 0.000010333 -0.001013369 4 1 0.000095575 0.000208462 0.000033902 5 1 0.000130047 0.000212778 -0.000229581 6 6 0.002074472 0.003128032 0.001404426 7 8 -0.001491881 -0.002237341 -0.001178774 8 8 0.001792587 0.002013300 0.004025923 9 8 -0.002984516 -0.001725029 -0.004016296 10 1 0.000777850 -0.000124517 0.001825347 11 8 -0.000686806 -0.001269640 -0.000706457 12 1 -0.000479849 0.000685144 0.000455207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025923 RMS 0.001568331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005001247 RMS 0.001225983 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-1.41D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.4952D-01 Trust test= 1.00D+00 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00478 0.00596 0.01426 0.01592 Eigenvalues --- 0.04840 0.05644 0.05770 0.05831 0.09544 Eigenvalues --- 0.11360 0.13795 0.15883 0.16195 0.18910 Eigenvalues --- 0.20835 0.22067 0.24503 0.25025 0.30126 Eigenvalues --- 0.30972 0.33859 0.34051 0.34356 0.35941 Eigenvalues --- 0.42841 0.45371 0.52411 0.53628 1.06885 RFO step: Lambda=-3.53995058D-04 EMin= 4.63158416D-03 Quartic linear search produced a step of -0.00187. Iteration 1 RMS(Cart)= 0.02953170 RMS(Int)= 0.00046974 Iteration 2 RMS(Cart)= 0.00055400 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06723 0.00021 0.00002 -0.00058 -0.00056 2.06666 R2 2.85914 0.00157 0.00004 0.00270 0.00273 2.86187 R3 2.66144 0.00044 0.00004 -0.00210 -0.00206 2.65938 R4 2.63862 0.00063 0.00004 -0.00142 -0.00139 2.63724 R5 2.06272 -0.00002 0.00002 -0.00162 -0.00160 2.06112 R6 2.05892 -0.00017 0.00002 -0.00199 -0.00197 2.05695 R7 2.85992 0.00061 0.00003 -0.00011 -0.00008 2.85983 R8 2.22092 -0.00285 0.00004 -0.00563 -0.00559 2.21533 R9 2.70311 -0.00265 0.00008 -0.01309 -0.01301 2.69010 R10 1.82210 -0.00006 0.00004 -0.00315 -0.00311 1.81899 R11 1.81188 -0.00012 0.00004 -0.00334 -0.00330 1.80858 A1 1.93738 -0.00110 0.00000 -0.00910 -0.00910 1.92828 A2 1.77331 0.00028 -0.00001 0.00398 0.00399 1.77730 A3 1.95041 -0.00006 0.00000 -0.00359 -0.00360 1.94681 A4 1.97290 0.00113 0.00001 0.00699 0.00700 1.97990 A5 1.87644 0.00071 0.00000 0.00407 0.00406 1.88050 A6 1.95411 -0.00104 0.00000 -0.00286 -0.00289 1.95122 A7 1.90892 0.00009 -0.00001 0.00190 0.00190 1.91082 A8 1.93844 0.00008 0.00000 0.00115 0.00115 1.93959 A9 1.94614 0.00056 0.00001 0.00215 0.00216 1.94830 A10 1.89753 -0.00005 -0.00001 -0.00016 -0.00017 1.89736 A11 1.85777 -0.00030 0.00000 -0.00210 -0.00210 1.85567 A12 1.91272 -0.00040 0.00000 -0.00311 -0.00310 1.90962 A13 2.22644 0.00154 0.00000 0.00609 0.00609 2.23253 A14 1.89420 0.00500 0.00002 0.01859 0.01861 1.91281 A15 1.76416 0.00361 0.00001 0.02179 0.02180 1.78597 A16 1.89718 0.00170 0.00002 0.00933 0.00935 1.90653 D1 -1.17479 -0.00021 -0.00001 -0.00512 -0.00511 -1.17991 D2 3.01399 -0.00025 0.00001 -0.00687 -0.00685 3.00713 D3 0.87517 -0.00019 0.00000 -0.00522 -0.00521 0.86997 D4 0.80469 0.00012 -0.00002 -0.00169 -0.00172 0.80296 D5 -1.28972 0.00008 0.00000 -0.00344 -0.00346 -1.29318 D6 2.85465 0.00014 -0.00001 -0.00179 -0.00182 2.85284 D7 2.97029 0.00007 -0.00001 0.00229 0.00229 2.97258 D8 0.87588 0.00003 0.00001 0.00053 0.00055 0.87643 D9 -1.26293 0.00009 0.00000 0.00219 0.00220 -1.26073 D10 3.00107 0.00040 0.00001 0.03136 0.03139 3.03246 D11 0.92398 0.00101 0.00002 0.03646 0.03647 0.96044 D12 -1.19844 0.00002 0.00000 0.02813 0.02813 -1.17031 D13 0.74007 0.00014 0.00000 0.00026 0.00026 0.74033 D14 2.87011 -0.00078 0.00000 -0.01058 -0.01058 2.85953 D15 -1.23611 0.00046 0.00001 -0.00074 -0.00074 -1.23685 D16 2.76453 -0.00001 0.00000 -0.00022 -0.00023 2.76430 D17 -1.43804 0.00022 0.00000 0.00199 0.00198 -1.43606 D18 0.61102 -0.00021 -0.00001 -0.00097 -0.00098 0.61005 D19 1.42890 0.00032 0.00016 0.04066 0.04082 1.46972 Item Value Threshold Converged? Maximum Force 0.005001 0.000002 NO RMS Force 0.001226 0.000001 NO Maximum Displacement 0.133647 0.000006 NO RMS Displacement 0.029433 0.000004 NO Predicted change in Energy=-1.781875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254421 1.035474 0.816079 2 1 0 0.205711 0.863834 -0.262901 3 6 0 1.413307 1.949424 1.155496 4 1 0 2.353568 1.435569 0.951810 5 1 0 1.392423 2.236228 2.205314 6 6 0 1.413309 3.193667 0.294039 7 8 0 1.927643 4.223478 0.515958 8 8 0 0.410348 -0.273149 1.309676 9 8 0 0.638100 -0.229665 2.714207 10 1 0 -0.256551 -0.181533 3.066094 11 8 0 -0.912789 1.633567 1.293059 12 1 0 -1.670655 1.218299 0.881776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093631 0.000000 3 C 1.514439 2.156071 0.000000 4 H 2.141242 2.532922 1.090700 0.000000 5 H 2.160285 3.063304 1.088490 1.770911 0.000000 6 C 2.504665 2.682648 1.513358 2.099443 2.137779 7 O 3.612909 3.854721 2.417617 2.853737 2.662620 8 O 1.407283 1.951308 2.443262 2.612258 2.839650 9 O 2.313153 3.200917 2.789078 2.970165 2.628423 10 H 2.608594 3.519756 3.313576 3.727993 3.050512 11 O 1.395566 2.065077 2.351470 3.290097 2.551354 12 H 1.934854 2.226361 3.181240 4.030693 3.488607 6 7 8 9 10 6 C 0.000000 7 O 1.172304 0.000000 8 O 3.749169 4.811634 0.000000 9 O 4.263493 5.130858 1.423541 0.000000 10 H 4.675970 5.538773 1.880997 0.962570 0.000000 11 O 2.973666 3.921680 2.320891 2.810081 2.620857 12 H 3.709226 4.702411 2.595783 3.284015 2.954736 11 12 11 O 0.000000 12 H 0.957060 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 0.464057 0.404009 0.478350 2 1 0 0.265155 0.796594 1.479522 3 6 0 -0.630294 -0.554767 0.058032 4 1 0 -0.587892 -1.450146 0.679422 5 1 0 -0.516658 -0.847358 -0.984219 6 6 0 -2.005237 0.042406 0.265802 7 8 0 -3.010052 -0.264656 -0.254157 8 8 0 1.714668 -0.216650 0.654989 9 8 0 2.071507 -0.917803 -0.531400 10 1 0 2.468402 -0.224495 -1.068372 11 8 0 0.522015 1.425683 -0.470558 12 1 0 1.014739 2.162910 -0.110442 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8683123 1.4326667 1.2952990 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 305.1107009035 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 = 305.1060845831 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.96D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006958 0.001937 -0.001266 Ang= -0.84 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) = -418.096872747 A.U. after 14 cycles NFock= 14 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 -0.000855225 -0.000156822 0.000517000 2 1 0.000238381 -0.000465956 -0.000334141 3 6 -0.000297954 -0.000287816 0.000188797 4 1 0.000400304 -0.000361918 -0.000119658 5 1 0.000040093 0.000091820 0.000929180 6 6 -0.000986768 -0.001690608 -0.000586818 7 8 0.001020961 0.002229811 0.000320209 8 8 0.000167981 -0.000935898 0.000223235 9 8 0.001896721 0.000522943 -0.001192185 10 1 -0.001308413 0.000349968 0.000021600 11 8 0.000803295 0.001233894 0.000786022 12 1 -0.001119376 -0.000529419 -0.000753242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229811 RMS 0.000850747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002514833 RMS 0.000730557 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 Update second derivatives using D2CorX and points 1 2 3 DE= -9.03D-05 DEPred=-1.78D-04 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 5.8782D-01 2.4029D-01 Trust test= 5.07D-01 RLast= 8.01D-02 DXMaxT set to 3.50D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00478 0.00620 0.01581 0.01671 Eigenvalues --- 0.04831 0.05638 0.05765 0.05847 0.09488 Eigenvalues --- 0.11398 0.13806 0.15415 0.16028 0.20005 Eigenvalues --- 0.20839 0.22022 0.23987 0.27876 0.30023 Eigenvalues --- 0.30473 0.33836 0.34025 0.34525 0.36035 Eigenvalues --- 0.42974 0.45347 0.52506 0.55083 1.10279 RFO step: Lambda=-4.60803065D-05 EMin= 4.63744435D-03 Quartic linear search produced a step of -0.32885. Iteration 1 RMS(Cart)= 0.02097305 RMS(Int)= 0.00053228 Iteration 2 RMS(Cart)= 0.00049612 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06666 0.00039 0.00019 0.00076 0.00095 2.06761 R2 2.86187 0.00029 -0.00090 0.00238 0.00148 2.86335 R3 2.65938 -0.00019 0.00068 -0.00059 0.00008 2.65946 R4 2.63724 0.00058 0.00046 0.00081 0.00127 2.63851 R5 2.06112 0.00054 0.00053 0.00065 0.00117 2.06230 R6 2.05695 0.00092 0.00065 0.00121 0.00185 2.05880 R7 2.85983 0.00060 0.00003 0.00170 0.00173 2.86156 R8 2.21533 0.00247 0.00184 -0.00043 0.00141 2.21674 R9 2.69010 -0.00103 0.00428 -0.00647 -0.00219 2.68791 R10 1.81899 0.00124 0.00102 0.00080 0.00182 1.82081 R11 1.80858 0.00144 0.00108 0.00095 0.00203 1.81061 A1 1.92828 0.00053 0.00299 -0.00206 0.00093 1.92921 A2 1.77730 -0.00007 -0.00131 0.00049 -0.00083 1.77647 A3 1.94681 0.00000 0.00118 -0.00013 0.00106 1.94786 A4 1.97990 -0.00106 -0.00230 -0.00089 -0.00319 1.97671 A5 1.88050 -0.00039 -0.00134 0.00054 -0.00079 1.87971 A6 1.95122 0.00102 0.00095 0.00194 0.00290 1.95412 A7 1.91082 -0.00014 -0.00062 -0.00020 -0.00082 1.90999 A8 1.93959 -0.00002 -0.00038 0.00047 0.00009 1.93968 A9 1.94830 -0.00002 -0.00071 0.00112 0.00041 1.94871 A10 1.89736 0.00001 0.00006 -0.00048 -0.00042 1.89694 A11 1.85567 0.00009 0.00069 -0.00046 0.00023 1.85591 A12 1.90962 0.00008 0.00102 -0.00054 0.00048 1.91010 A13 2.23253 0.00038 -0.00200 0.00377 0.00176 2.23429 A14 1.91281 -0.00251 -0.00612 0.00194 -0.00418 1.90863 A15 1.78597 -0.00082 -0.00717 0.00649 -0.00068 1.78529 A16 1.90653 -0.00005 -0.00307 0.00426 0.00118 1.90772 D1 -1.17991 0.00015 0.00168 0.00355 0.00523 -1.17468 D2 3.00713 0.00024 0.00225 0.00397 0.00622 3.01335 D3 0.86997 0.00016 0.00171 0.00353 0.00524 0.87521 D4 0.80296 -0.00023 0.00057 0.00232 0.00289 0.80586 D5 -1.29318 -0.00014 0.00114 0.00274 0.00389 -1.28930 D6 2.85284 -0.00022 0.00060 0.00231 0.00291 2.85574 D7 2.97258 0.00007 -0.00075 0.00462 0.00386 2.97644 D8 0.87643 0.00016 -0.00018 0.00504 0.00486 0.88129 D9 -1.26073 0.00008 -0.00072 0.00460 0.00388 -1.25686 D10 3.03246 -0.00061 -0.01032 -0.01078 -0.02111 3.01135 D11 0.96044 -0.00070 -0.01199 -0.00821 -0.02020 0.94024 D12 -1.17031 -0.00018 -0.00925 -0.00975 -0.01900 -1.18930 D13 0.74033 -0.00005 -0.00009 -0.00413 -0.00421 0.73612 D14 2.85953 0.00035 0.00348 -0.00640 -0.00292 2.85661 D15 -1.23685 -0.00058 0.00024 -0.00583 -0.00558 -1.24243 D16 2.76430 0.00005 0.00008 -0.00004 0.00004 2.76434 D17 -1.43606 -0.00008 -0.00065 0.00006 -0.00059 -1.43664 D18 0.61005 0.00002 0.00032 -0.00102 -0.00070 0.60934 D19 1.46972 -0.00053 -0.01342 -0.04307 -0.05649 1.41323 Item Value Threshold Converged? Maximum Force 0.002515 0.000002 NO RMS Force 0.000731 0.000001 NO Maximum Displacement 0.108246 0.000006 NO RMS Displacement 0.021173 0.000004 NO Predicted change in Energy=-4.903289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249047 1.029747 0.812783 2 1 0 0.204362 0.859353 -0.267075 3 6 0 1.408538 1.941488 1.159487 4 1 0 2.348894 1.427195 0.954023 5 1 0 1.386736 2.221816 2.212050 6 6 0 1.411227 3.191589 0.304932 7 8 0 1.925727 4.220990 0.532245 8 8 0 0.405590 -0.279693 1.304139 9 8 0 0.655841 -0.231360 2.703501 10 1 0 -0.230163 -0.124251 3.066708 11 8 0 -0.919125 1.629418 1.287384 12 1 0 -1.677840 1.218899 0.870431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094132 0.000000 3 C 1.515220 2.157807 0.000000 4 H 2.141791 2.532299 1.091321 0.000000 5 H 2.161784 3.066002 1.089471 1.771949 0.000000 6 C 2.506419 2.687571 1.514275 2.100863 2.139664 7 O 3.615797 3.860390 2.420134 2.856967 2.666262 8 O 1.407327 1.951059 2.441407 2.610072 2.836282 9 O 2.308827 3.196530 2.769801 2.945829 2.606492 10 H 2.577116 3.502912 3.254244 3.677222 2.974699 11 O 1.396238 2.066777 2.351970 3.291196 2.554005 12 H 1.937007 2.228425 3.182988 4.032984 3.492479 6 7 8 9 10 6 C 0.000000 7 O 1.173050 0.000000 8 O 3.749603 4.812773 0.000000 9 O 4.247390 5.113744 1.422383 0.000000 10 H 4.616965 5.472886 1.880157 0.963533 0.000000 11 O 2.972563 3.921691 2.323760 2.819291 2.591528 12 H 3.708589 4.702405 2.602799 3.302947 2.953549 11 12 11 O 0.000000 12 H 0.958135 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 0.469643 0.411123 0.476809 2 1 0 0.273914 0.805429 1.478477 3 6 0 -0.623484 -0.552680 0.062020 4 1 0 -0.578223 -1.444731 0.689058 5 1 0 -0.509123 -0.851819 -0.979318 6 6 0 -2.000652 0.042629 0.267063 7 8 0 -3.006515 -0.268482 -0.250139 8 8 0 1.720664 -0.209341 0.651561 9 8 0 2.056306 -0.933502 -0.525770 10 1 0 2.399694 -0.241314 -1.101405 11 8 0 0.520846 1.430453 -0.475989 12 1 0 1.010298 2.172982 -0.119463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8196684 1.4396000 1.2982496 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 305.2096457865 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 = 305.2050133157 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003096 -0.001130 0.000329 Ang= 0.38 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) = -418.096914172 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 0.000137791 -0.000174750 -0.000832268 2 1 -0.000018140 -0.000046052 -0.000017925 3 6 -0.000097323 0.000186713 0.000141042 4 1 0.000071740 -0.000115051 0.000004425 5 1 0.000084222 0.000028812 0.000158129 6 6 -0.000530086 -0.000890027 -0.000333529 7 8 0.000419918 0.000797101 0.000248674 8 8 -0.000142255 0.000178144 0.000088549 9 8 0.000695084 0.000064850 -0.000035067 10 1 -0.000724789 -0.000054274 0.000129909 11 8 0.000271678 0.000213530 0.000697521 12 1 -0.000167839 -0.000188997 -0.000249460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890027 RMS 0.000363013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931988 RMS 0.000217005 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= -4.14D-05 DEPred=-4.90D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 5.8782D-01 2.0600D-01 Trust test= 8.45D-01 RLast= 6.87D-02 DXMaxT set to 3.50D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00462 0.00478 0.00729 0.01559 0.02022 Eigenvalues --- 0.04819 0.05736 0.05765 0.05954 0.09436 Eigenvalues --- 0.11402 0.13780 0.16004 0.16451 0.19968 Eigenvalues --- 0.20990 0.22238 0.24206 0.28030 0.29820 Eigenvalues --- 0.30391 0.33813 0.33924 0.34247 0.34835 Eigenvalues --- 0.42734 0.45184 0.52359 0.53484 1.09775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.11879008D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83654 0.16346 Iteration 1 RMS(Cart)= 0.00561935 RMS(Int)= 0.00007058 Iteration 2 RMS(Cart)= 0.00006299 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06761 0.00003 -0.00015 0.00032 0.00016 2.06777 R2 2.86335 0.00002 -0.00024 0.00035 0.00010 2.86346 R3 2.65946 -0.00013 -0.00001 -0.00022 -0.00023 2.65923 R4 2.63851 0.00007 -0.00021 0.00046 0.00026 2.63876 R5 2.06230 0.00011 -0.00019 0.00059 0.00040 2.06270 R6 2.05880 0.00016 -0.00030 0.00089 0.00059 2.05939 R7 2.86156 -0.00003 -0.00028 0.00039 0.00011 2.86167 R8 2.21674 0.00093 -0.00023 0.00109 0.00086 2.21761 R9 2.68791 0.00009 0.00036 -0.00029 0.00007 2.68799 R10 1.82081 0.00071 -0.00030 0.00153 0.00124 1.82205 R11 1.81061 0.00032 -0.00033 0.00105 0.00072 1.81133 A1 1.92921 0.00003 -0.00015 0.00133 0.00117 1.93039 A2 1.77647 0.00005 0.00014 0.00061 0.00075 1.77722 A3 1.94786 0.00016 -0.00017 0.00192 0.00175 1.94962 A4 1.97671 0.00007 0.00052 -0.00148 -0.00096 1.97575 A5 1.87971 -0.00012 0.00013 -0.00137 -0.00125 1.87846 A6 1.95412 -0.00018 -0.00047 -0.00077 -0.00125 1.95287 A7 1.90999 -0.00003 0.00013 -0.00071 -0.00057 1.90942 A8 1.93968 0.00013 -0.00002 0.00067 0.00066 1.94034 A9 1.94871 -0.00022 -0.00007 -0.00065 -0.00072 1.94799 A10 1.89694 -0.00005 0.00007 -0.00033 -0.00026 1.89668 A11 1.85591 0.00011 -0.00004 0.00040 0.00036 1.85627 A12 1.91010 0.00007 -0.00008 0.00060 0.00052 1.91063 A13 2.23429 -0.00016 -0.00029 -0.00009 -0.00038 2.23391 A14 1.90863 -0.00002 0.00068 -0.00176 -0.00108 1.90755 A15 1.78529 -0.00028 0.00011 -0.00203 -0.00192 1.78336 A16 1.90772 -0.00026 -0.00019 -0.00107 -0.00127 1.90645 D1 -1.17468 0.00001 -0.00085 0.00152 0.00067 -1.17401 D2 3.01335 0.00001 -0.00102 0.00197 0.00095 3.01431 D3 0.87521 -0.00001 -0.00086 0.00118 0.00032 0.87553 D4 0.80586 0.00014 -0.00047 0.00224 0.00177 0.80762 D5 -1.28930 0.00014 -0.00064 0.00269 0.00205 -1.28724 D6 2.85574 0.00012 -0.00048 0.00190 0.00142 2.85716 D7 2.97644 -0.00013 -0.00063 -0.00077 -0.00141 2.97503 D8 0.88129 -0.00013 -0.00079 -0.00033 -0.00112 0.88017 D9 -1.25686 -0.00015 -0.00063 -0.00112 -0.00175 -1.25861 D10 3.01135 0.00014 0.00345 0.00132 0.00477 3.01612 D11 0.94024 0.00004 0.00330 0.00007 0.00338 0.94362 D12 -1.18930 0.00028 0.00311 0.00357 0.00668 -1.18263 D13 0.73612 -0.00003 0.00069 -0.00267 -0.00198 0.73414 D14 2.85661 0.00003 0.00048 -0.00074 -0.00027 2.85634 D15 -1.24243 -0.00008 0.00091 -0.00413 -0.00322 -1.24565 D16 2.76434 0.00004 -0.00001 -0.00091 -0.00091 2.76342 D17 -1.43664 -0.00005 0.00010 -0.00188 -0.00179 -1.43843 D18 0.60934 -0.00002 0.00011 -0.00174 -0.00163 0.60772 D19 1.41323 0.00024 0.00923 0.01227 0.02151 1.43474 Item Value Threshold Converged? Maximum Force 0.000932 0.000002 NO RMS Force 0.000217 0.000001 NO Maximum Displacement 0.028194 0.000006 NO RMS Displacement 0.005604 0.000004 NO Predicted change in Energy=-6.775237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250260 1.030470 0.812341 2 1 0 0.204500 0.858617 -0.267328 3 6 0 1.409754 1.942537 1.158418 4 1 0 2.349993 1.427816 0.952362 5 1 0 1.389114 2.223235 2.211229 6 6 0 1.411170 3.191999 0.302824 7 8 0 1.924807 4.222408 0.529872 8 8 0 0.407433 -0.277808 1.306230 9 8 0 0.652615 -0.225331 2.706378 10 1 0 -0.237940 -0.139171 3.065745 11 8 0 -0.916797 1.630460 1.289676 12 1 0 -1.676075 1.219960 0.872859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094218 0.000000 3 C 1.515276 2.158766 0.000000 4 H 2.141580 2.532740 1.091534 0.000000 5 H 2.162537 3.067367 1.089784 1.772209 0.000000 6 C 2.505898 2.688084 1.514331 2.101340 2.140327 7 O 3.615573 3.861357 2.420364 2.858151 2.666575 8 O 1.407203 1.951596 2.440579 2.609198 2.835126 9 O 2.307878 3.196667 2.769313 2.947976 2.604435 10 H 2.585388 3.507237 3.268991 3.690425 2.993070 11 O 1.396373 2.068166 2.351054 3.290404 2.553011 12 H 1.936578 2.228712 3.182137 4.032213 3.491873 6 7 8 9 10 6 C 0.000000 7 O 1.173507 0.000000 8 O 3.748849 4.812183 0.000000 9 O 4.246248 5.112538 1.422421 0.000000 10 H 4.631413 5.489217 1.879261 0.964187 0.000000 11 O 2.971819 3.920486 2.322788 2.813193 2.597472 12 H 3.707419 4.700924 2.602331 3.297492 2.953679 11 12 11 O 0.000000 12 H 0.958514 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 0.469107 0.410189 0.478754 2 1 0 0.273836 0.804657 1.480542 3 6 0 -0.623891 -0.553295 0.062683 4 1 0 -0.579058 -1.445356 0.690108 5 1 0 -0.508886 -0.853078 -0.978727 6 6 0 -2.000717 0.043143 0.267158 7 8 0 -3.006576 -0.266792 -0.251790 8 8 0 1.719604 -0.211407 0.652232 9 8 0 2.055218 -0.929838 -0.528659 10 1 0 2.417823 -0.236688 -1.092323 11 8 0 0.521573 1.427958 -0.475841 12 1 0 1.010729 2.170877 -0.118704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8296974 1.4393375 1.2990947 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 305.2337344295 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 = 305.2291061220 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000548 0.000144 0.000079 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) = -418.096919868 A.U. after 13 cycles NFock= 13 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 0.000053263 0.000081617 0.000020421 2 1 -0.000047338 0.000021541 0.000074208 3 6 0.000106349 0.000164296 -0.000025645 4 1 0.000004750 0.000009992 -0.000010914 5 1 -0.000015623 -0.000049884 -0.000070466 6 6 -0.000057522 -0.000170801 -0.000025193 7 8 0.000038930 0.000082647 0.000040928 8 8 0.000033387 -0.000100781 -0.000082355 9 8 -0.000096759 -0.000082070 0.000150027 10 1 0.000096252 0.000017659 -0.000003912 11 8 -0.000146169 -0.000032428 -0.000031433 12 1 0.000030480 0.000058213 -0.000035667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170801 RMS 0.000075169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181737 RMS 0.000063374 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= -5.70D-06 DEPred=-6.78D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.8782D-01 7.3499D-02 Trust test= 8.41D-01 RLast= 2.45D-02 DXMaxT set to 3.50D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00457 0.00476 0.00773 0.01449 0.02042 Eigenvalues --- 0.04819 0.05726 0.05773 0.06875 0.09483 Eigenvalues --- 0.11384 0.13872 0.15985 0.16179 0.19954 Eigenvalues --- 0.20991 0.21945 0.23976 0.27679 0.29749 Eigenvalues --- 0.30616 0.33810 0.33999 0.34611 0.36717 Eigenvalues --- 0.43491 0.46038 0.52554 0.53519 1.07094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.76630259D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84020 0.13860 0.02120 Iteration 1 RMS(Cart)= 0.00121171 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06777 -0.00007 -0.00005 -0.00013 -0.00018 2.06759 R2 2.86346 0.00006 -0.00005 0.00019 0.00014 2.86360 R3 2.65923 0.00018 0.00004 0.00028 0.00031 2.65954 R4 2.63876 0.00008 -0.00007 0.00023 0.00016 2.63892 R5 2.06270 0.00000 -0.00009 0.00012 0.00003 2.06273 R6 2.05939 -0.00008 -0.00013 -0.00002 -0.00015 2.05924 R7 2.86167 -0.00008 -0.00005 -0.00019 -0.00024 2.86143 R8 2.21761 0.00010 -0.00017 0.00032 0.00015 2.21776 R9 2.68799 0.00014 0.00003 0.00029 0.00033 2.68832 R10 1.82205 -0.00009 -0.00024 0.00020 -0.00003 1.82202 R11 1.81133 -0.00003 -0.00016 0.00016 0.00000 1.81133 A1 1.93039 -0.00003 -0.00021 -0.00003 -0.00024 1.93014 A2 1.77722 -0.00002 -0.00010 -0.00007 -0.00018 1.77705 A3 1.94962 -0.00006 -0.00030 -0.00035 -0.00065 1.94896 A4 1.97575 0.00006 0.00022 0.00023 0.00046 1.97620 A5 1.87846 0.00006 0.00022 0.00010 0.00032 1.87878 A6 1.95287 -0.00001 0.00014 0.00010 0.00024 1.95311 A7 1.90942 0.00003 0.00011 -0.00001 0.00010 1.90952 A8 1.94034 -0.00003 -0.00011 -0.00005 -0.00016 1.94018 A9 1.94799 -0.00004 0.00011 -0.00037 -0.00027 1.94772 A10 1.89668 0.00000 0.00005 0.00001 0.00006 1.89674 A11 1.85627 0.00000 -0.00006 0.00010 0.00004 1.85631 A12 1.91063 0.00004 -0.00009 0.00034 0.00025 1.91088 A13 2.23391 -0.00004 0.00002 -0.00023 -0.00021 2.23370 A14 1.90755 0.00018 0.00026 0.00019 0.00045 1.90801 A15 1.78336 0.00006 0.00032 -0.00029 0.00003 1.78340 A16 1.90645 -0.00001 0.00018 -0.00039 -0.00021 1.90624 D1 -1.17401 -0.00001 -0.00022 0.00057 0.00035 -1.17366 D2 3.01431 -0.00002 -0.00028 0.00060 0.00032 3.01463 D3 0.87553 -0.00002 -0.00016 0.00046 0.00030 0.87583 D4 0.80762 -0.00002 -0.00034 0.00060 0.00025 0.80788 D5 -1.28724 -0.00002 -0.00041 0.00063 0.00022 -1.28702 D6 2.85716 -0.00003 -0.00029 0.00049 0.00020 2.85737 D7 2.97503 0.00005 0.00014 0.00096 0.00110 2.97614 D8 0.88017 0.00005 0.00008 0.00099 0.00107 0.88124 D9 -1.25861 0.00005 0.00020 0.00085 0.00105 -1.25756 D10 3.01612 0.00002 -0.00031 0.00111 0.00080 3.01692 D11 0.94362 0.00005 -0.00011 0.00109 0.00097 0.94459 D12 -1.18263 -0.00007 -0.00066 0.00070 0.00004 -1.18259 D13 0.73414 -0.00005 0.00041 -0.00256 -0.00216 0.73198 D14 2.85634 -0.00009 0.00010 -0.00275 -0.00265 2.85369 D15 -1.24565 0.00002 0.00063 -0.00232 -0.00169 -1.24734 D16 2.76342 -0.00002 0.00015 -0.00170 -0.00155 2.76187 D17 -1.43843 -0.00001 0.00030 -0.00186 -0.00156 -1.43999 D18 0.60772 0.00001 0.00027 -0.00162 -0.00135 0.60637 D19 1.43474 -0.00004 -0.00224 -0.00196 -0.00420 1.43054 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.003744 0.000006 NO RMS Displacement 0.001212 0.000004 NO Predicted change in Energy=-5.617508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250538 1.030248 0.812880 2 1 0 0.204391 0.858552 -0.266702 3 6 0 1.410263 1.942389 1.158312 4 1 0 2.350465 1.427898 0.951425 5 1 0 1.390247 2.222725 2.211150 6 6 0 1.410601 3.191803 0.302873 7 8 0 1.923079 4.222768 0.530435 8 8 0 0.407529 -0.278372 1.306388 9 8 0 0.652210 -0.227065 2.706844 10 1 0 -0.238138 -0.137190 3.065767 11 8 0 -0.916686 1.630386 1.289868 12 1 0 -1.675666 1.221050 0.871368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094123 0.000000 3 C 1.515351 2.158587 0.000000 4 H 2.141731 2.532513 1.091550 0.000000 5 H 2.162429 3.067079 1.089705 1.772195 0.000000 6 C 2.505628 2.687642 1.514203 2.101268 2.140338 7 O 3.615156 3.860993 2.420194 2.858530 2.666249 8 O 1.407368 1.951531 2.441144 2.610049 2.835457 9 O 2.308523 3.197042 2.771124 2.950333 2.606125 10 H 2.584031 3.506091 3.268066 3.690637 2.991857 11 O 1.396458 2.067716 2.351456 3.290869 2.553736 12 H 1.936514 2.227379 3.182079 4.032235 3.492591 6 7 8 9 10 6 C 0.000000 7 O 1.173587 0.000000 8 O 3.749042 4.812407 0.000000 9 O 4.247693 5.113989 1.422595 0.000000 10 H 4.629699 5.487076 1.879423 0.964169 0.000000 11 O 2.971270 3.919368 2.323182 2.814139 2.595875 12 H 3.705684 4.698671 2.603307 3.299245 2.954097 11 12 11 O 0.000000 12 H 0.958514 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 0.468850 0.409708 0.478608 2 1 0 0.273594 0.804136 1.480310 3 6 0 -0.624137 -0.554108 0.063007 4 1 0 -0.579258 -1.445951 0.690769 5 1 0 -0.509062 -0.854179 -0.978229 6 6 0 -2.000725 0.042543 0.267515 7 8 0 -3.006426 -0.266707 -0.252327 8 8 0 1.719897 -0.211144 0.652128 9 8 0 2.056948 -0.928991 -0.528918 10 1 0 2.415679 -0.234679 -1.093599 11 8 0 0.520509 1.428101 -0.475489 12 1 0 1.007699 2.171744 -0.117175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8301075 1.4389812 1.2988515 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 305.2084234398 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 = 305.2037949441 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000003 -0.000156 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) = -418.096920526 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.000048785 0.000008080 -0.000032215 2 1 -0.000008690 -0.000013322 0.000016240 3 6 0.000020472 0.000024754 0.000005503 4 1 -0.000016135 0.000002770 -0.000008040 5 1 0.000001293 -0.000016264 -0.000013493 6 6 0.000033912 0.000015580 0.000024446 7 8 -0.000031315 -0.000035357 -0.000014188 8 8 0.000006883 0.000016487 -0.000012181 9 8 -0.000062860 0.000013013 0.000012808 10 1 0.000048475 -0.000000800 0.000002023 11 8 -0.000066041 -0.000071835 0.000024572 12 1 0.000025222 0.000056893 -0.000005477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071835 RMS 0.000029534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047363 RMS 0.000018836 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= -6.58D-07 DEPred=-5.62D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.79D-03 DXMaxT set to 3.50D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00394 0.00470 0.00732 0.01088 0.02043 Eigenvalues --- 0.04819 0.05725 0.05772 0.07507 0.09463 Eigenvalues --- 0.11326 0.13894 0.15983 0.16822 0.20001 Eigenvalues --- 0.20967 0.21881 0.24277 0.27811 0.29704 Eigenvalues --- 0.30596 0.33865 0.33965 0.34443 0.36741 Eigenvalues --- 0.44205 0.47366 0.52478 0.54054 1.10200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.82889712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26408 -0.24334 -0.01534 -0.00541 Iteration 1 RMS(Cart)= 0.00128733 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000112 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 2.06759 -0.00001 -0.00004 -0.00005 -0.00009 2.06750 R2 2.86360 0.00000 0.00005 0.00004 0.00008 2.86368 R3 2.65954 -0.00003 0.00008 -0.00011 -0.00004 2.65950 R4 2.63892 0.00003 0.00005 0.00011 0.00016 2.63908 R5 2.06273 -0.00001 0.00002 -0.00004 -0.00001 2.06272 R6 2.05924 -0.00002 -0.00002 -0.00004 -0.00006 2.05919 R7 2.86143 -0.00002 -0.00005 -0.00010 -0.00015 2.86128 R8 2.21776 -0.00005 0.00007 -0.00004 0.00002 2.21778 R9 2.68832 0.00001 0.00008 -0.00010 -0.00003 2.68829 R10 1.82202 -0.00004 0.00003 -0.00006 -0.00003 1.82198 R11 1.81133 -0.00004 0.00003 -0.00008 -0.00005 1.81127 A1 1.93014 0.00000 -0.00003 0.00009 0.00005 1.93020 A2 1.77705 0.00001 -0.00004 0.00012 0.00008 1.77713 A3 1.94896 0.00000 -0.00013 0.00006 -0.00007 1.94889 A4 1.97620 0.00000 0.00008 -0.00008 0.00000 1.97620 A5 1.87878 0.00002 0.00005 0.00007 0.00013 1.87891 A6 1.95311 -0.00002 0.00005 -0.00025 -0.00020 1.95291 A7 1.90952 0.00000 0.00001 -0.00008 -0.00007 1.90945 A8 1.94018 0.00000 -0.00003 -0.00001 -0.00004 1.94014 A9 1.94772 -0.00001 -0.00008 -0.00012 -0.00020 1.94752 A10 1.89674 0.00000 0.00001 0.00004 0.00004 1.89678 A11 1.85631 0.00000 0.00002 0.00002 0.00003 1.85634 A12 1.91088 0.00001 0.00008 0.00016 0.00024 1.91111 A13 2.23370 0.00002 -0.00005 0.00015 0.00010 2.23380 A14 1.90801 -0.00003 0.00007 -0.00012 -0.00005 1.90796 A15 1.78340 0.00004 -0.00003 0.00033 0.00030 1.78369 A16 1.90624 0.00003 -0.00008 0.00021 0.00013 1.90637 D1 -1.17366 0.00000 0.00014 0.00092 0.00105 -1.17261 D2 3.01463 0.00001 0.00014 0.00093 0.00106 3.01569 D3 0.87583 0.00000 0.00011 0.00081 0.00093 0.87676 D4 0.80788 0.00001 0.00012 0.00106 0.00118 0.80906 D5 -1.28702 0.00001 0.00012 0.00108 0.00120 -1.28583 D6 2.85737 0.00001 0.00010 0.00096 0.00106 2.85843 D7 2.97614 0.00000 0.00028 0.00074 0.00102 2.97716 D8 0.88124 0.00000 0.00028 0.00075 0.00104 0.88227 D9 -1.25756 -0.00001 0.00026 0.00064 0.00090 -1.25666 D10 3.01692 0.00001 0.00020 0.00051 0.00071 3.01762 D11 0.94459 0.00000 0.00022 0.00038 0.00060 0.94519 D12 -1.18259 0.00000 0.00005 0.00053 0.00058 -1.18201 D13 0.73198 -0.00003 -0.00063 -0.00241 -0.00304 0.72894 D14 2.85369 -0.00002 -0.00072 -0.00221 -0.00293 2.85076 D15 -1.24734 -0.00002 -0.00054 -0.00243 -0.00297 -1.25031 D16 2.76187 -0.00001 -0.00043 -0.00160 -0.00203 2.75984 D17 -1.43999 -0.00001 -0.00045 -0.00175 -0.00221 -1.44220 D18 0.60637 0.00000 -0.00039 -0.00162 -0.00201 0.60436 D19 1.43054 -0.00001 -0.00097 -0.00065 -0.00162 1.42892 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.004100 0.000006 NO RMS Displacement 0.001287 0.000004 NO Predicted change in Energy=-1.708361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250858 1.029843 0.812981 2 1 0 0.204428 0.857975 -0.266511 3 6 0 1.410784 1.941936 1.158062 4 1 0 2.350837 1.427651 0.950026 5 1 0 1.391585 2.221528 2.211082 6 6 0 1.410086 3.191675 0.303237 7 8 0 1.920909 4.223300 0.531590 8 8 0 0.407729 -0.278661 1.306780 9 8 0 0.651796 -0.227027 2.707315 10 1 0 -0.238467 -0.135625 3.066014 11 8 0 -0.916366 1.630054 1.290123 12 1 0 -1.675346 1.222545 0.869909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094074 0.000000 3 C 1.515395 2.158628 0.000000 4 H 2.141715 2.532107 1.091543 0.000000 5 H 2.162419 3.067097 1.089675 1.772193 0.000000 6 C 2.505427 2.687821 1.514125 2.101221 2.140421 7 O 3.614750 3.861177 2.420189 2.859297 2.666078 8 O 1.407348 1.951542 2.441166 2.610449 2.834904 9 O 2.308457 3.197032 2.771398 2.951739 2.605562 10 H 2.583391 3.505584 3.267502 3.691305 2.990676 11 O 1.396543 2.067704 2.351668 3.291087 2.554339 12 H 1.936656 2.226637 3.181942 4.032200 3.493248 6 7 8 9 10 6 C 0.000000 7 O 1.173599 0.000000 8 O 3.749007 4.812306 0.000000 9 O 4.247602 5.113691 1.422581 0.000000 10 H 4.628346 5.485110 1.879610 0.964151 0.000000 11 O 2.970688 3.917962 2.323080 2.813595 2.594408 12 H 3.703847 4.695960 2.604549 3.300441 2.955016 11 12 11 O 0.000000 12 H 0.958485 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 0.468806 0.409395 0.478946 2 1 0 0.273899 0.803958 1.480609 3 6 0 -0.624065 -0.554895 0.063974 4 1 0 -0.579238 -1.446108 0.692620 5 1 0 -0.508682 -0.855921 -0.976921 6 6 0 -2.000537 0.042045 0.267839 7 8 0 -3.005958 -0.266226 -0.253152 8 8 0 1.720155 -0.210966 0.651881 9 8 0 2.057176 -0.928116 -0.529579 10 1 0 2.414096 -0.233331 -1.094795 11 8 0 0.519877 1.427747 -0.475351 12 1 0 1.004703 2.172616 -0.116454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8309682 1.4391014 1.2991355 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 305.2166741458 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 = 305.2120456288 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000023 -0.000083 Ang= -0.01 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) = -418.096920764 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000008294 0.000003211 0.000003860 2 1 0.000000561 -0.000011616 -0.000005679 3 6 -0.000016808 -0.000015757 0.000002650 4 1 -0.000012848 -0.000000881 -0.000007703 5 1 0.000002553 -0.000001190 0.000002959 6 6 0.000047296 0.000064149 0.000023247 7 8 -0.000037957 -0.000056055 -0.000022155 8 8 -0.000007613 0.000012725 0.000003663 9 8 0.000005444 0.000012129 0.000013817 10 1 0.000004064 -0.000003601 -0.000024756 11 8 -0.000010166 -0.000032115 0.000007927 12 1 0.000017181 0.000029002 0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064149 RMS 0.000021466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070000 RMS 0.000015530 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= -2.38D-07 DEPred=-1.71D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.34D-03 DXMaxT set to 3.50D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00272 0.00470 0.00727 0.00903 0.02071 Eigenvalues --- 0.04818 0.05732 0.05772 0.07250 0.09520 Eigenvalues --- 0.11299 0.13921 0.16372 0.17566 0.20604 Eigenvalues --- 0.21078 0.22102 0.24598 0.27846 0.29861 Eigenvalues --- 0.30981 0.33943 0.34027 0.34585 0.37446 Eigenvalues --- 0.44230 0.47431 0.52491 0.53703 1.13359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.11827504D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55140 -0.55996 0.03565 -0.02503 -0.00205 Iteration 1 RMS(Cart)= 0.00099314 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 0.00001 -0.00004 0.00002 -0.00002 2.06748 R2 2.86368 -0.00002 0.00005 -0.00006 -0.00001 2.86367 R3 2.65950 -0.00002 -0.00003 0.00000 -0.00003 2.65947 R4 2.63908 -0.00001 0.00010 -0.00002 0.00007 2.63916 R5 2.06272 -0.00001 0.00001 -0.00003 -0.00002 2.06270 R6 2.05919 0.00000 -0.00001 0.00000 -0.00001 2.05918 R7 2.86128 0.00001 -0.00007 0.00003 -0.00004 2.86124 R8 2.21778 -0.00007 0.00004 -0.00008 -0.00004 2.21774 R9 2.68829 -0.00001 -0.00002 -0.00004 -0.00006 2.68823 R10 1.82198 -0.00001 0.00002 -0.00004 -0.00002 1.82196 R11 1.81127 -0.00003 -0.00001 -0.00006 -0.00006 1.81121 A1 1.93020 0.00000 0.00007 -0.00004 0.00002 1.93022 A2 1.77713 0.00000 0.00006 -0.00003 0.00003 1.77716 A3 1.94889 0.00001 0.00002 0.00000 0.00002 1.94891 A4 1.97620 -0.00001 -0.00004 0.00000 -0.00003 1.97617 A5 1.87891 -0.00001 0.00003 -0.00003 0.00000 1.87891 A6 1.95291 0.00000 -0.00014 0.00011 -0.00003 1.95288 A7 1.90945 -0.00001 -0.00006 -0.00009 -0.00014 1.90931 A8 1.94014 0.00000 0.00000 0.00002 0.00002 1.94016 A9 1.94752 0.00000 -0.00013 0.00004 -0.00009 1.94743 A10 1.89678 0.00000 0.00002 0.00005 0.00006 1.89685 A11 1.85634 0.00000 0.00003 -0.00004 -0.00001 1.85633 A12 1.91111 0.00000 0.00014 0.00002 0.00017 1.91128 A13 2.23380 0.00003 0.00005 0.00013 0.00018 2.23398 A14 1.90796 -0.00003 -0.00007 0.00000 -0.00007 1.90789 A15 1.78369 -0.00004 0.00011 -0.00036 -0.00025 1.78345 A16 1.90637 0.00001 0.00004 0.00009 0.00013 1.90650 D1 -1.17261 0.00000 0.00061 0.00029 0.00089 -1.17172 D2 3.01569 0.00000 0.00062 0.00027 0.00089 3.01659 D3 0.87676 0.00000 0.00053 0.00021 0.00073 0.87749 D4 0.80906 0.00000 0.00070 0.00022 0.00092 0.80998 D5 -1.28583 0.00000 0.00072 0.00020 0.00093 -1.28490 D6 2.85843 0.00000 0.00063 0.00014 0.00077 2.85919 D7 2.97716 0.00000 0.00052 0.00033 0.00085 2.97801 D8 0.88227 0.00000 0.00054 0.00032 0.00086 0.88313 D9 -1.25666 0.00000 0.00045 0.00025 0.00070 -1.25596 D10 3.01762 0.00000 0.00047 0.00020 0.00067 3.01829 D11 0.94519 0.00000 0.00037 0.00027 0.00064 0.94583 D12 -1.18201 0.00001 0.00046 0.00023 0.00069 -1.18132 D13 0.72894 -0.00001 -0.00172 -0.00068 -0.00240 0.72655 D14 2.85076 -0.00001 -0.00161 -0.00075 -0.00236 2.84840 D15 -1.25031 -0.00002 -0.00172 -0.00070 -0.00243 -1.25274 D16 2.75984 0.00000 -0.00113 -0.00057 -0.00171 2.75813 D17 -1.44220 -0.00001 -0.00125 -0.00068 -0.00193 -1.44413 D18 0.60436 0.00000 -0.00114 -0.00064 -0.00178 0.60258 D19 1.42892 0.00000 -0.00039 0.00008 -0.00031 1.42861 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.003344 0.000006 NO RMS Displacement 0.000993 0.000004 NO Predicted change in Energy=-6.684615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251142 1.029540 0.813150 2 1 0 0.204517 0.857429 -0.266286 3 6 0 1.411178 1.941625 1.157855 4 1 0 2.351068 1.427444 0.948887 5 1 0 1.392682 2.220731 2.211012 6 6 0 1.409734 3.191599 0.303410 7 8 0 1.919140 4.223785 0.532272 8 8 0 0.408020 -0.278828 1.307256 9 8 0 0.651436 -0.226797 2.707860 10 1 0 -0.239065 -0.135191 3.065892 11 8 0 -0.915994 1.629932 1.290397 12 1 0 -1.675025 1.223924 0.868902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094065 0.000000 3 C 1.515389 2.158632 0.000000 4 H 2.141597 2.531648 1.091532 0.000000 5 H 2.162422 3.067138 1.089671 1.772221 0.000000 6 C 2.505328 2.688020 1.514105 2.101188 2.140520 7 O 3.614458 3.861344 2.420255 2.860009 2.666000 8 O 1.407331 1.951545 2.441119 2.610599 2.834454 9 O 2.308364 3.197003 2.771603 2.952838 2.605129 10 H 2.582973 3.505063 3.267579 3.692198 2.990616 11 O 1.396582 2.067744 2.351691 3.291097 2.554713 12 H 1.936753 2.226128 3.181704 4.032027 3.493668 6 7 8 9 10 6 C 0.000000 7 O 1.173576 0.000000 8 O 3.749000 4.812236 0.000000 9 O 4.247568 5.113506 1.422551 0.000000 10 H 4.627891 5.484319 1.879402 0.964142 0.000000 11 O 2.970178 3.916734 2.323072 2.813091 2.593506 12 H 3.702333 4.693667 2.605666 3.301330 2.955662 11 12 11 O 0.000000 12 H 0.958452 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 0.468785 0.409098 0.479234 2 1 0 0.274147 0.803645 1.480946 3 6 0 -0.623960 -0.555506 0.064681 4 1 0 -0.579112 -1.446225 0.694005 5 1 0 -0.508361 -0.857236 -0.975981 6 6 0 -2.000426 0.041548 0.268108 7 8 0 -3.005612 -0.265814 -0.253822 8 8 0 1.720344 -0.210934 0.651686 9 8 0 2.057395 -0.927256 -0.530233 10 1 0 2.413704 -0.231819 -1.095015 11 8 0 0.519259 1.427439 -0.475165 12 1 0 1.002149 2.173309 -0.115826 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8321117 1.4391672 1.2993609 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 305.2251448202 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 = 305.2205164403 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000015 -0.000078 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) = -418.096920837 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 -0.000014375 0.000012111 0.000007409 2 1 0.000001366 -0.000005256 -0.000006598 3 6 -0.000009301 -0.000020386 0.000007028 4 1 -0.000000091 0.000000324 -0.000004254 5 1 0.000001451 0.000002732 0.000005030 6 6 0.000019556 0.000033701 0.000004772 7 8 -0.000015369 -0.000027671 -0.000008282 8 8 -0.000001337 0.000008380 -0.000024915 9 8 -0.000002499 0.000007768 0.000014510 10 1 0.000003680 -0.000001479 0.000005745 11 8 0.000016935 -0.000013562 -0.000003232 12 1 -0.000000015 0.000003338 0.000002786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033701 RMS 0.000012037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032531 RMS 0.000008044 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= -7.26D-08 DEPred=-6.68D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.92D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00469 0.00754 0.00884 0.02068 Eigenvalues --- 0.04813 0.05745 0.05771 0.07279 0.09513 Eigenvalues --- 0.11323 0.13910 0.16388 0.17630 0.20656 Eigenvalues --- 0.21039 0.22221 0.24953 0.28034 0.29811 Eigenvalues --- 0.31170 0.33937 0.34023 0.35217 0.37281 Eigenvalues --- 0.44320 0.46553 0.52367 0.53276 1.10093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97026 0.12955 -0.17451 0.07194 0.00276 Iteration 1 RMS(Cart)= 0.00009542 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06748 0.00001 0.00000 0.00001 0.00002 2.06750 R2 2.86367 -0.00001 0.00000 -0.00002 -0.00003 2.86364 R3 2.65947 -0.00002 -0.00003 0.00000 -0.00002 2.65945 R4 2.63916 -0.00002 0.00000 -0.00004 -0.00004 2.63912 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05918 0.00001 0.00000 0.00001 0.00001 2.05919 R7 2.86124 0.00001 0.00000 0.00001 0.00002 2.86126 R8 2.21774 -0.00003 -0.00001 -0.00002 -0.00003 2.21771 R9 2.68823 0.00002 -0.00003 0.00009 0.00006 2.68829 R10 1.82196 0.00000 0.00000 0.00000 -0.00001 1.82196 R11 1.81121 0.00000 -0.00001 0.00000 -0.00001 1.81120 A1 1.93022 0.00000 0.00002 0.00001 0.00003 1.93025 A2 1.77716 0.00000 0.00002 -0.00002 -0.00001 1.77715 A3 1.94891 0.00000 0.00004 0.00000 0.00004 1.94895 A4 1.97617 -0.00001 -0.00003 -0.00003 -0.00006 1.97611 A5 1.87891 0.00000 -0.00001 0.00001 0.00000 1.87891 A6 1.95288 0.00000 -0.00003 0.00003 -0.00001 1.95287 A7 1.90931 0.00000 -0.00001 0.00000 -0.00001 1.90930 A8 1.94016 0.00000 0.00001 0.00001 0.00002 1.94017 A9 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A10 1.89685 0.00000 0.00000 0.00002 0.00002 1.89687 A11 1.85633 0.00000 0.00000 -0.00003 -0.00003 1.85630 A12 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 A13 2.23398 0.00001 0.00002 0.00000 0.00002 2.23400 A14 1.90789 -0.00001 -0.00003 0.00000 -0.00003 1.90786 A15 1.78345 0.00001 0.00004 0.00000 0.00004 1.78349 A16 1.90650 0.00000 0.00003 -0.00001 0.00002 1.90653 D1 -1.17172 0.00000 0.00005 0.00006 0.00011 -1.17161 D2 3.01659 0.00000 0.00005 0.00003 0.00008 3.01666 D3 0.87749 0.00000 0.00005 0.00002 0.00006 0.87756 D4 0.80998 0.00000 0.00007 0.00002 0.00009 0.81007 D5 -1.28490 0.00000 0.00007 -0.00001 0.00006 -1.28484 D6 2.85919 0.00000 0.00006 -0.00002 0.00004 2.85924 D7 2.97801 0.00000 0.00000 0.00004 0.00004 2.97805 D8 0.88313 0.00000 0.00000 0.00001 0.00001 0.88314 D9 -1.25596 0.00000 0.00000 0.00000 0.00000 -1.25597 D10 3.01829 0.00000 -0.00002 -0.00005 -0.00007 3.01822 D11 0.94583 0.00000 -0.00004 -0.00003 -0.00008 0.94575 D12 -1.18132 0.00000 0.00002 -0.00005 -0.00003 -1.18135 D13 0.72655 0.00000 -0.00007 -0.00006 -0.00013 0.72642 D14 2.84840 0.00001 -0.00002 -0.00004 -0.00007 2.84834 D15 -1.25274 -0.00001 -0.00009 -0.00005 -0.00014 -1.25288 D16 2.75813 0.00000 -0.00003 -0.00017 -0.00020 2.75793 D17 -1.44413 0.00000 -0.00004 -0.00019 -0.00023 -1.44436 D18 0.60258 0.00000 -0.00004 -0.00018 -0.00022 0.60236 D19 1.42861 0.00000 0.00010 0.00021 0.00031 1.42893 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-4.559498D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251124 1.029546 0.813115 2 1 0 0.204519 0.857381 -0.266323 3 6 0 1.411172 1.941582 1.157847 4 1 0 2.351044 1.427386 0.948837 5 1 0 1.392694 2.220669 2.211016 6 6 0 1.409776 3.191579 0.303417 7 8 0 1.919036 4.223801 0.532362 8 8 0 0.407999 -0.278790 1.307273 9 8 0 0.651485 -0.226647 2.707894 10 1 0 -0.239004 -0.135293 3.066011 11 8 0 -0.915983 1.629951 1.290351 12 1 0 -1.675029 1.224027 0.868808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094074 0.000000 3 C 1.515375 2.158649 0.000000 4 H 2.141579 2.531617 1.091532 0.000000 5 H 2.162426 3.067168 1.089677 1.772238 0.000000 6 C 2.505324 2.688071 1.514115 2.101173 2.140535 7 O 3.614418 3.861379 2.420264 2.860073 2.665981 8 O 1.407319 1.951536 2.441053 2.610543 2.834373 9 O 2.308354 3.197008 2.771460 2.952729 2.604925 10 H 2.583141 3.505219 3.267657 3.692254 2.990654 11 O 1.396560 2.067759 2.351664 3.291069 2.554714 12 H 1.936747 2.226130 3.181677 4.032000 3.493671 6 7 8 9 10 6 C 0.000000 7 O 1.173561 0.000000 8 O 3.748966 4.812177 0.000000 9 O 4.247444 5.113328 1.422583 0.000000 10 H 4.628009 5.484361 1.879458 0.964138 0.000000 11 O 2.970164 3.916624 2.323039 2.813066 2.593715 12 H 3.702289 4.693521 2.605709 3.301417 2.955946 11 12 11 O 0.000000 12 H 0.958448 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 0.468789 0.409160 0.479244 2 1 0 0.274194 0.803748 1.480958 3 6 0 -0.623903 -0.555516 0.064770 4 1 0 -0.579036 -1.446161 0.694197 5 1 0 -0.508295 -0.857346 -0.975869 6 6 0 -2.000404 0.041497 0.268150 7 8 0 -3.005544 -0.265802 -0.253872 8 8 0 1.720345 -0.210858 0.651672 9 8 0 2.057277 -0.927307 -0.530242 10 1 0 2.413820 -0.232007 -1.095041 11 8 0 0.519222 1.427412 -0.475219 12 1 0 1.002023 2.173362 -0.115937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319307 1.4392276 1.2994133 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 305.2273016866 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 = 305.2226733249 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000003 -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) = -418.096920843 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000009599 0.000007540 0.000007304 2 1 0.000000793 -0.000001138 -0.000001759 3 6 -0.000000294 -0.000005242 0.000002805 4 1 0.000000172 -0.000000129 -0.000002241 5 1 0.000000837 0.000000187 0.000000082 6 6 0.000004724 0.000007484 -0.000001084 7 8 -0.000002399 -0.000004126 -0.000001698 8 8 -0.000001199 -0.000002373 0.000000029 9 8 0.000002268 0.000000306 -0.000000057 10 1 -0.000000653 -0.000000131 -0.000001568 11 8 0.000007301 -0.000003343 -0.000003897 12 1 -0.000001951 0.000000964 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009599 RMS 0.000003566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007422 RMS 0.000001807 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= -6.42D-09 DEPred=-4.56D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.92D-04 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00251 0.00466 0.00709 0.00918 0.02079 Eigenvalues --- 0.04777 0.05523 0.05772 0.07666 0.09505 Eigenvalues --- 0.11304 0.13930 0.16311 0.18073 0.20622 Eigenvalues --- 0.21180 0.22120 0.24976 0.28798 0.29563 Eigenvalues --- 0.31035 0.33764 0.33979 0.34540 0.38402 Eigenvalues --- 0.43800 0.47340 0.52518 0.53544 1.06294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14813 -0.10690 -0.08898 0.05365 -0.00591 Iteration 1 RMS(Cart)= 0.00002763 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 2.06750 0.00000 0.00001 0.00000 0.00001 2.06751 R2 2.86364 0.00000 -0.00001 0.00001 0.00000 2.86365 R3 2.65945 0.00000 0.00000 0.00000 0.00000 2.65945 R4 2.63912 -0.00001 -0.00001 -0.00001 -0.00002 2.63909 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86126 0.00000 0.00001 0.00001 0.00002 2.86128 R8 2.21771 0.00000 -0.00001 0.00000 -0.00001 2.21770 R9 2.68829 0.00000 0.00001 -0.00001 0.00000 2.68830 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81120 0.00000 0.00000 0.00000 0.00000 1.81120 A1 1.93025 0.00000 0.00000 -0.00001 -0.00001 1.93024 A2 1.77715 0.00000 0.00000 -0.00002 -0.00002 1.77713 A3 1.94895 0.00000 0.00001 0.00001 0.00001 1.94896 A4 1.97611 0.00000 -0.00001 0.00000 -0.00001 1.97611 A5 1.87891 0.00000 0.00000 0.00002 0.00001 1.87892 A6 1.95287 0.00000 0.00001 0.00000 0.00001 1.95288 A7 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A8 1.94017 0.00000 0.00000 0.00000 0.00001 1.94018 A9 1.94743 0.00000 0.00000 0.00000 0.00000 1.94743 A10 1.89687 0.00000 0.00000 0.00001 0.00001 1.89687 A11 1.85630 0.00000 -0.00001 -0.00001 -0.00002 1.85628 A12 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 A13 2.23400 0.00000 0.00000 0.00000 0.00001 2.23401 A14 1.90786 0.00000 0.00000 0.00000 -0.00001 1.90785 A15 1.78349 0.00000 -0.00002 0.00000 -0.00002 1.78347 A16 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 D1 -1.17161 0.00000 0.00000 0.00003 0.00004 -1.17157 D2 3.01666 0.00000 0.00000 0.00002 0.00002 3.01669 D3 0.87756 0.00000 0.00000 0.00002 0.00002 0.87757 D4 0.81007 0.00000 0.00000 0.00001 0.00000 0.81007 D5 -1.28484 0.00000 -0.00001 0.00000 -0.00001 -1.28486 D6 2.85924 0.00000 -0.00001 -0.00001 -0.00002 2.85922 D7 2.97805 0.00000 0.00000 0.00002 0.00002 2.97807 D8 0.88314 0.00000 -0.00001 0.00001 0.00000 0.88314 D9 -1.25597 0.00000 -0.00001 0.00001 0.00000 -1.25597 D10 3.01822 0.00000 -0.00001 -0.00002 -0.00003 3.01819 D11 0.94575 0.00000 -0.00001 0.00001 0.00000 0.94575 D12 -1.18135 0.00000 0.00000 -0.00002 -0.00002 -1.18137 D13 0.72642 0.00000 0.00001 0.00001 0.00003 0.72644 D14 2.84834 0.00000 0.00002 0.00001 0.00003 2.84837 D15 -1.25288 0.00000 0.00001 0.00003 0.00004 -1.25284 D16 2.75793 0.00000 -0.00001 -0.00010 -0.00011 2.75782 D17 -1.44436 0.00000 -0.00002 -0.00010 -0.00012 -1.44448 D18 0.60236 0.00000 -0.00002 -0.00010 -0.00012 0.60224 D19 1.42893 0.00000 0.00009 0.00001 0.00009 1.42902 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.366584D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251118 1.029556 0.813120 2 1 0 0.204535 0.857369 -0.266319 3 6 0 1.411180 1.941579 1.157847 4 1 0 2.351045 1.427372 0.948830 5 1 0 1.392709 2.220680 2.211014 6 6 0 1.409811 3.191573 0.303397 7 8 0 1.918998 4.223821 0.532367 8 8 0 0.407987 -0.278782 1.307281 9 8 0 0.651483 -0.226628 2.707901 10 1 0 -0.239014 -0.135351 3.066013 11 8 0 -0.915980 1.629967 1.290335 12 1 0 -1.675038 1.224037 0.868821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094078 0.000000 3 C 1.515376 2.158646 0.000000 4 H 2.141581 2.531600 1.091532 0.000000 5 H 2.162432 3.067173 1.089678 1.772245 0.000000 6 C 2.505334 2.688080 1.514124 2.101168 2.140543 7 O 3.614411 3.861383 2.420275 2.860110 2.665972 8 O 1.407320 1.951524 2.441050 2.610541 2.834382 9 O 2.308351 3.196998 2.771448 2.952720 2.604924 10 H 2.583169 3.505233 3.267702 3.692286 2.990723 11 O 1.396548 2.067760 2.351665 3.291067 2.554728 12 H 1.936751 2.226159 3.181689 4.032009 3.493687 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748972 4.812179 0.000000 9 O 4.247446 5.113319 1.422585 0.000000 10 H 4.628076 5.484410 1.879447 0.964138 0.000000 11 O 2.970178 3.916592 2.323036 2.813073 2.593774 12 H 3.702323 4.693506 2.605706 3.301416 2.955969 11 12 11 O 0.000000 12 H 0.958448 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 0.468788 0.409164 0.479235 2 1 0 0.274202 0.803732 1.480964 3 6 0 -0.623894 -0.555530 0.064778 4 1 0 -0.579016 -1.446167 0.694218 5 1 0 -0.508300 -0.857367 -0.975862 6 6 0 -2.000412 0.041460 0.268180 7 8 0 -3.005538 -0.265782 -0.253892 8 8 0 1.720351 -0.210844 0.651665 9 8 0 2.057273 -0.927303 -0.530248 10 1 0 2.413884 -0.232012 -1.095014 11 8 0 0.519203 1.427414 -0.475213 12 1 0 1.002021 2.173367 -0.115959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319266 1.4392284 1.2994144 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 305.2272993177 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 = 305.2226709612 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = -418.096920844 A.U. after 8 cycles NFock= 8 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 -0.000004401 0.000002524 -0.000000508 2 1 -0.000000327 0.000000842 -0.000000254 3 6 0.000000516 -0.000000055 0.000002070 4 1 -0.000000605 -0.000000859 -0.000001477 5 1 0.000000849 -0.000000516 -0.000000473 6 6 -0.000000335 -0.000001348 -0.000001763 7 8 0.000001019 0.000001110 0.000000339 8 8 0.000000303 -0.000001830 0.000001609 9 8 0.000000002 -0.000001004 -0.000000552 10 1 0.000000303 0.000000153 0.000000362 11 8 0.000002909 0.000000684 -0.000000503 12 1 -0.000000233 0.000000299 0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004401 RMS 0.000001308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003067 RMS 0.000000804 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= -6.55D-10 DEPred=-4.37D-10 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.42D-04 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00228 0.00441 0.00650 0.00892 0.02100 Eigenvalues --- 0.04590 0.05448 0.05865 0.07566 0.09459 Eigenvalues --- 0.11449 0.13979 0.16777 0.18774 0.20593 Eigenvalues --- 0.21239 0.22455 0.25410 0.28269 0.29514 Eigenvalues --- 0.30789 0.33481 0.34004 0.34502 0.38905 Eigenvalues --- 0.41036 0.49343 0.52554 0.53393 1.11823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.74421294D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.19730 -0.17993 -0.02001 0.00090 0.00175 Iteration 1 RMS(Cart)= 0.00001952 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65945 0.00000 0.00000 0.00001 0.00001 2.65946 R4 2.63909 0.00000 -0.00001 -0.00001 -0.00001 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86128 0.00000 0.00000 0.00000 0.00001 2.86129 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68830 0.00000 0.00000 0.00000 0.00000 2.68830 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81120 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93024 0.00000 0.00000 -0.00001 -0.00001 1.93024 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94896 0.00000 0.00000 0.00000 0.00001 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00001 1.95288 A7 1.90930 0.00000 0.00000 -0.00001 -0.00001 1.90929 A8 1.94018 0.00000 0.00000 0.00001 0.00001 1.94018 A9 1.94743 0.00000 0.00000 -0.00001 -0.00001 1.94742 A10 1.89687 0.00000 0.00000 0.00001 0.00001 1.89688 A11 1.85628 0.00000 0.00000 0.00000 -0.00001 1.85628 A12 1.91128 0.00000 0.00000 0.00001 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90785 0.00000 0.00000 0.00001 0.00001 1.90786 A15 1.78347 0.00000 0.00000 0.00000 0.00000 1.78347 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17157 0.00000 0.00001 0.00002 0.00002 -1.17155 D2 3.01669 0.00000 0.00000 0.00001 0.00002 3.01670 D3 0.87757 0.00000 0.00000 0.00001 0.00001 0.87758 D4 0.81007 0.00000 0.00000 0.00002 0.00002 0.81009 D5 -1.28486 0.00000 -0.00001 0.00001 0.00001 -1.28485 D6 2.85922 0.00000 -0.00001 0.00001 0.00000 2.85922 D7 2.97807 0.00000 0.00000 0.00002 0.00002 2.97809 D8 0.88314 0.00000 0.00000 0.00001 0.00001 0.88315 D9 -1.25597 0.00000 0.00000 0.00001 0.00000 -1.25596 D10 3.01819 0.00000 -0.00001 -0.00001 -0.00002 3.01818 D11 0.94575 0.00000 0.00000 0.00000 -0.00001 0.94574 D12 -1.18137 0.00000 -0.00001 0.00000 -0.00001 -1.18137 D13 0.72644 0.00000 0.00001 0.00001 0.00003 0.72647 D14 2.84837 0.00000 0.00002 0.00001 0.00002 2.84839 D15 -1.25284 0.00000 0.00002 0.00001 0.00002 -1.25282 D16 2.75782 0.00000 -0.00002 -0.00007 -0.00008 2.75774 D17 -1.44448 0.00000 -0.00002 -0.00008 -0.00010 -1.44458 D18 0.60224 0.00000 -0.00002 -0.00007 -0.00009 0.60215 D19 1.42902 0.00000 0.00003 -0.00002 0.00001 1.42903 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.091408D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251118 1.029559 0.813118 2 1 0 0.204547 0.857366 -0.266322 3 6 0 1.411187 1.941572 1.157847 4 1 0 2.351044 1.427356 0.948817 5 1 0 1.392724 2.220674 2.211013 6 6 0 1.409824 3.191564 0.303388 7 8 0 1.918952 4.223835 0.532385 8 8 0 0.407978 -0.278781 1.307287 9 8 0 0.651479 -0.226629 2.707907 10 1 0 -0.239016 -0.135352 3.066023 11 8 0 -0.915970 1.629983 1.290321 12 1 0 -1.675033 1.224045 0.868822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094080 0.000000 3 C 1.515376 2.158642 0.000000 4 H 2.141575 2.531580 1.091532 0.000000 5 H 2.162436 3.067175 1.089678 1.772250 0.000000 6 C 2.505333 2.688074 1.514128 2.101167 2.140550 7 O 3.614399 3.861377 2.420280 2.860142 2.665963 8 O 1.407324 1.951528 2.441050 2.610538 2.834382 9 O 2.308359 3.197004 2.771450 2.952725 2.604926 10 H 2.583182 3.505248 3.267708 3.692293 2.990732 11 O 1.396541 2.067760 2.351658 3.291058 2.554732 12 H 1.936746 2.226169 3.181687 4.032001 3.493691 6 7 8 9 10 6 C 0.000000 7 O 1.173556 0.000000 8 O 3.748974 4.812179 0.000000 9 O 4.247452 5.113317 1.422586 0.000000 10 H 4.628089 5.484402 1.879448 0.964138 0.000000 11 O 2.970167 3.916544 2.323038 2.813087 2.593799 12 H 3.702323 4.693470 2.605700 3.301416 2.955976 11 12 11 O 0.000000 12 H 0.958449 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 0.468784 0.409168 0.479235 2 1 0 0.274198 0.803728 1.480969 3 6 0 -0.623885 -0.555546 0.064791 4 1 0 -0.578992 -1.446170 0.694249 5 1 0 -0.508297 -0.857395 -0.975846 6 6 0 -2.000412 0.041431 0.268204 7 8 0 -3.005526 -0.265773 -0.253912 8 8 0 1.720360 -0.210825 0.651656 9 8 0 2.057283 -0.927293 -0.530251 10 1 0 2.413888 -0.232006 -1.095026 11 8 0 0.519168 1.427411 -0.475212 12 1 0 1.001996 2.173367 -0.115975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319354 1.4392305 1.2994182 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 305.2273316811 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 = 305.2227033154 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -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) = -418.096920844 A.U. after 5 cycles NFock= 5 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 -0.000000121 0.000000628 -0.000001071 2 1 -0.000000932 0.000000533 0.000000798 3 6 0.000001985 0.000001177 0.000000122 4 1 -0.000000289 -0.000000922 -0.000000868 5 1 0.000000758 -0.000000673 -0.000000708 6 6 -0.000002037 -0.000002476 -0.000000278 7 8 0.000001930 0.000001276 0.000000184 8 8 -0.000000402 -0.000000961 0.000001050 9 8 -0.000000175 -0.000000368 -0.000001299 10 1 0.000000256 0.000000117 0.000000329 11 8 -0.000000673 0.000001260 0.000000604 12 1 -0.000000298 0.000000410 0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002476 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002088 RMS 0.000000533 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= -2.97D-10 DEPred=-1.09D-10 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.71D-04 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00538 0.00640 0.00823 0.02114 Eigenvalues --- 0.04602 0.05368 0.05859 0.07570 0.09631 Eigenvalues --- 0.11413 0.13906 0.16913 0.18769 0.20906 Eigenvalues --- 0.21736 0.22118 0.25560 0.28837 0.30567 Eigenvalues --- 0.31031 0.33956 0.34041 0.35104 0.39159 Eigenvalues --- 0.40030 0.46334 0.52540 0.53402 1.08292 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: 0.84442 0.17102 -0.04880 0.02482 0.00854 Iteration 1 RMS(Cart)= 0.00001135 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68830 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93024 0.00000 0.00000 0.00000 0.00000 1.93023 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94018 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94742 0.00000 0.00000 -0.00001 0.00000 1.94742 A10 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78347 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17155 0.00000 -0.00001 0.00003 0.00002 -1.17153 D2 3.01670 0.00000 -0.00001 0.00003 0.00002 3.01672 D3 0.87758 0.00000 -0.00001 0.00003 0.00002 0.87760 D4 0.81009 0.00000 -0.00001 0.00003 0.00002 0.81011 D5 -1.28485 0.00000 -0.00001 0.00003 0.00002 -1.28483 D6 2.85922 0.00000 -0.00001 0.00003 0.00002 2.85924 D7 2.97809 0.00000 -0.00001 0.00003 0.00002 2.97811 D8 0.88315 0.00000 -0.00001 0.00003 0.00002 0.88317 D9 -1.25596 0.00000 -0.00001 0.00003 0.00002 -1.25594 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94574 0.00000 0.00000 0.00000 0.00000 0.94575 D12 -1.18137 0.00000 0.00000 0.00000 0.00000 -1.18138 D13 0.72647 0.00000 0.00002 0.00001 0.00003 0.72650 D14 2.84839 0.00000 0.00002 0.00001 0.00003 2.84842 D15 -1.25282 0.00000 0.00002 0.00001 0.00003 -1.25279 D16 2.75774 0.00000 0.00003 0.00000 0.00004 2.75777 D17 -1.44458 0.00000 0.00004 0.00000 0.00003 -1.44454 D18 0.60215 0.00000 0.00003 0.00000 0.00004 0.60218 D19 1.42903 0.00000 -0.00001 0.00000 -0.00001 1.42902 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.920843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251120 1.029560 0.813118 2 1 0 0.204553 0.857365 -0.266322 3 6 0 1.411189 1.941573 1.157846 4 1 0 2.351045 1.427361 0.948803 5 1 0 1.392735 2.220667 2.211015 6 6 0 1.409810 3.191573 0.303398 7 8 0 1.918963 4.223834 0.532386 8 8 0 0.407976 -0.278781 1.307290 9 8 0 0.651471 -0.226628 2.707910 10 1 0 -0.239025 -0.135343 3.066023 11 8 0 -0.915970 1.629985 1.290313 12 1 0 -1.675032 1.224027 0.868830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515377 2.158641 0.000000 4 H 2.141575 2.531571 1.091532 0.000000 5 H 2.162438 3.067175 1.089677 1.772250 0.000000 6 C 2.505330 2.688076 1.514128 2.101170 2.140550 7 O 3.614402 3.861379 2.420279 2.860133 2.665969 8 O 1.407326 1.951528 2.441054 2.610546 2.834380 9 O 2.308360 3.197003 2.771455 2.952743 2.604924 10 H 2.583180 3.505246 3.267709 3.692306 2.990729 11 O 1.396540 2.067759 2.351660 3.291060 2.554744 12 H 1.936745 2.226174 3.181692 4.032001 3.493701 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748977 4.812183 0.000000 9 O 4.247453 5.113321 1.422584 0.000000 10 H 4.628080 5.484401 1.879449 0.964138 0.000000 11 O 2.970154 3.916549 2.323039 2.813088 2.593797 12 H 3.702324 4.693489 2.605686 3.301398 2.955953 11 12 11 O 0.000000 12 H 0.958449 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 0.468784 0.409167 0.479236 2 1 0 0.274199 0.803726 1.480969 3 6 0 -0.623888 -0.555547 0.064795 4 1 0 -0.579004 -1.446162 0.694266 5 1 0 -0.508295 -0.857411 -0.975837 6 6 0 -2.000410 0.041446 0.268189 7 8 0 -3.005529 -0.265779 -0.253907 8 8 0 1.720362 -0.210826 0.651655 9 8 0 2.057285 -0.927293 -0.530252 10 1 0 2.413883 -0.232004 -1.095030 11 8 0 0.519168 1.427411 -0.475210 12 1 0 1.002018 2.173355 -0.115980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319442 1.4392291 1.2994165 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 305.2272695167 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 = 305.2226411476 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 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) = -418.096920844 A.U. after 3 cycles NFock= 3 Conv=0.74D-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 0.000000313 0.000000053 -0.000000527 2 1 -0.000000964 0.000000396 0.000000425 3 6 -0.000000398 0.000000754 0.000000213 4 1 -0.000000179 -0.000000438 -0.000000993 5 1 0.000000699 -0.000000791 -0.000000294 6 6 0.000001884 -0.000001773 -0.000001238 7 8 -0.000000258 0.000000416 0.000000477 8 8 -0.000000543 -0.000000037 0.000000222 9 8 -0.000000140 -0.000000208 -0.000000600 10 1 0.000000406 0.000000022 0.000000270 11 8 -0.000000625 0.000000791 0.000000977 12 1 -0.000000194 0.000000814 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000981 RMS 0.000000322 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= -6.49D-11 DEPred=-3.92D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.55D-05 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00056 0.00381 0.00792 0.01620 0.02195 Eigenvalues --- 0.04515 0.05509 0.05930 0.07851 0.09785 Eigenvalues --- 0.11158 0.15160 0.17083 0.19077 0.20757 Eigenvalues --- 0.21437 0.22244 0.25363 0.30167 0.30755 Eigenvalues --- 0.31815 0.34076 0.34185 0.35475 0.38881 Eigenvalues --- 0.41461 0.48361 0.52700 0.53589 1.09918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.69685085D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.53386 0.88470 -0.41845 -0.03906 0.03895 Iteration 1 RMS(Cart)= 0.00001825 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68829 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94742 0.00000 0.00000 -0.00001 -0.00001 1.94741 A10 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78348 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17153 0.00000 0.00000 0.00002 0.00002 -1.17151 D2 3.01672 0.00000 0.00000 0.00002 0.00002 3.01673 D3 0.87760 0.00000 -0.00001 0.00002 0.00001 0.87762 D4 0.81011 0.00000 0.00000 0.00002 0.00002 0.81012 D5 -1.28483 0.00000 -0.00001 0.00002 0.00001 -1.28482 D6 2.85924 0.00000 -0.00001 0.00002 0.00001 2.85925 D7 2.97811 0.00000 0.00000 0.00002 0.00002 2.97813 D8 0.88317 0.00000 0.00000 0.00002 0.00001 0.88319 D9 -1.25594 0.00000 -0.00001 0.00002 0.00001 -1.25593 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94575 0.00000 0.00000 0.00000 0.00000 0.94575 D12 -1.18138 0.00000 0.00000 0.00000 0.00000 -1.18138 D13 0.72650 0.00000 0.00000 0.00001 0.00001 0.72652 D14 2.84842 0.00000 0.00000 0.00001 0.00001 2.84843 D15 -1.25279 0.00000 0.00000 0.00001 0.00001 -1.25277 D16 2.75777 0.00000 -0.00004 -0.00002 -0.00007 2.75771 D17 -1.44454 0.00000 -0.00005 -0.00003 -0.00007 -1.44462 D18 0.60218 0.00000 -0.00005 -0.00002 -0.00007 0.60212 D19 1.42902 0.00000 0.00000 0.00001 0.00000 1.42902 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.961190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251123 1.029560 0.813117 2 1 0 0.204561 0.857359 -0.266322 3 6 0 1.411199 1.941567 1.157843 4 1 0 2.351050 1.427350 0.948786 5 1 0 1.392755 2.220657 2.211012 6 6 0 1.409816 3.191567 0.303394 7 8 0 1.918921 4.223847 0.532406 8 8 0 0.407970 -0.278782 1.307296 9 8 0 0.651462 -0.226625 2.707915 10 1 0 -0.239034 -0.135334 3.066027 11 8 0 -0.915963 1.629995 1.290304 12 1 0 -1.675027 1.224031 0.868830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515378 2.158640 0.000000 4 H 2.141573 2.531559 1.091532 0.000000 5 H 2.162440 3.067176 1.089677 1.772252 0.000000 6 C 2.505327 2.688074 1.514129 2.101169 2.140553 7 O 3.614391 3.861378 2.420280 2.860158 2.665960 8 O 1.407328 1.951529 2.441056 2.610551 2.834378 9 O 2.308362 3.197003 2.771459 2.952756 2.604922 10 H 2.583183 3.505248 3.267714 3.692320 2.990732 11 O 1.396538 2.067758 2.351661 3.291059 2.554753 12 H 1.936744 2.226178 3.181694 4.032000 3.493709 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748978 4.812182 0.000000 9 O 4.247454 5.113316 1.422584 0.000000 10 H 4.628080 5.484384 1.879449 0.964138 0.000000 11 O 2.970143 3.916510 2.323040 2.813091 2.593802 12 H 3.702320 4.693457 2.605681 3.301392 2.955947 11 12 11 O 0.000000 12 H 0.958449 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 0.468781 0.409164 0.479239 2 1 0 0.274201 0.803719 1.480974 3 6 0 -0.623884 -0.555564 0.064810 4 1 0 -0.578992 -1.446168 0.694296 5 1 0 -0.508293 -0.857440 -0.975818 6 6 0 -2.000408 0.041426 0.268207 7 8 0 -3.005519 -0.265767 -0.253926 8 8 0 1.720369 -0.210815 0.651647 9 8 0 2.057291 -0.927279 -0.530261 10 1 0 2.413877 -0.231988 -1.095043 11 8 0 0.519143 1.427408 -0.475206 12 1 0 1.001999 2.173354 -0.115985 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319570 1.4392314 1.2994210 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 305.2273462058 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 = 305.2227178312 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -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) = -418.096920844 A.U. after 4 cycles NFock= 4 Conv=0.76D-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 0.000001443 -0.000000978 -0.000000642 2 1 -0.000001110 0.000000312 0.000000262 3 6 -0.000000066 0.000000315 -0.000000871 4 1 -0.000000185 -0.000000615 -0.000000693 5 1 0.000000741 -0.000000629 -0.000000361 6 6 -0.000000024 -0.000000304 0.000000620 7 8 0.000000810 -0.000000720 -0.000000501 8 8 -0.000000748 0.000000822 -0.000000302 9 8 -0.000000211 -0.000000150 -0.000000155 10 1 0.000000533 0.000000032 0.000000165 11 8 -0.000001243 0.000001088 0.000001442 12 1 0.000000058 0.000000829 0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001288 RMS 0.000000286 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= -1.55D-10 DEPred=-6.96D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.32D-04 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00193 0.00420 0.00776 0.01639 0.02149 Eigenvalues --- 0.04713 0.05711 0.05792 0.07900 0.09840 Eigenvalues --- 0.10201 0.14595 0.15873 0.18805 0.20115 Eigenvalues --- 0.21085 0.22332 0.24615 0.29922 0.30482 Eigenvalues --- 0.32089 0.33647 0.34131 0.34391 0.39322 Eigenvalues --- 0.45857 0.48242 0.53101 0.54130 1.03112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.03864182D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.76098 0.13691 -0.02767 0.07820 0.05158 Iteration 1 RMS(Cart)= 0.00000739 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86129 0.00000 0.00000 0.00000 0.00000 2.86129 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68829 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A10 1.89689 0.00000 0.00000 0.00000 0.00000 1.89688 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78348 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17151 0.00000 -0.00001 0.00000 -0.00001 -1.17152 D2 3.01673 0.00000 -0.00001 0.00000 -0.00001 3.01673 D3 0.87762 0.00000 -0.00001 0.00000 -0.00001 0.87761 D4 0.81012 0.00000 -0.00001 0.00000 -0.00001 0.81012 D5 -1.28482 0.00000 0.00000 0.00000 0.00000 -1.28482 D6 2.85925 0.00000 0.00000 0.00000 0.00000 2.85924 D7 2.97813 0.00000 -0.00001 0.00000 -0.00001 2.97812 D8 0.88319 0.00000 -0.00001 0.00000 0.00000 0.88318 D9 -1.25593 0.00000 -0.00001 0.00000 -0.00001 -1.25594 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94575 0.00000 0.00000 0.00000 0.00000 0.94575 D12 -1.18138 0.00000 0.00000 0.00000 0.00000 -1.18137 D13 0.72652 0.00000 -0.00001 0.00000 -0.00001 0.72651 D14 2.84843 0.00000 -0.00001 0.00001 0.00000 2.84843 D15 -1.25277 0.00000 -0.00001 0.00001 -0.00001 -1.25278 D16 2.75771 0.00000 0.00003 0.00000 0.00003 2.75774 D17 -1.44462 0.00000 0.00003 0.00000 0.00003 -1.44459 D18 0.60212 0.00000 0.00003 0.00000 0.00003 0.60215 D19 1.42902 0.00000 -0.00001 0.00000 0.00000 1.42902 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.358428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251122 1.029560 0.813116 2 1 0 0.204556 0.857361 -0.266322 3 6 0 1.411195 1.941570 1.157844 4 1 0 2.351048 1.427355 0.948791 5 1 0 1.392747 2.220658 2.211013 6 6 0 1.409813 3.191570 0.303396 7 8 0 1.918939 4.223842 0.532399 8 8 0 0.407973 -0.278781 1.307293 9 8 0 0.651465 -0.226625 2.707913 10 1 0 -0.239032 -0.135333 3.066024 11 8 0 -0.915967 1.629990 1.290309 12 1 0 -1.675028 1.224027 0.868831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515377 2.158642 0.000000 4 H 2.141573 2.531565 1.091532 0.000000 5 H 2.162438 3.067175 1.089677 1.772250 0.000000 6 C 2.505328 2.688076 1.514127 2.101169 2.140551 7 O 3.614395 3.861380 2.420279 2.860146 2.665964 8 O 1.407327 1.951528 2.441054 2.610548 2.834375 9 O 2.308361 3.197003 2.771457 2.952752 2.604920 10 H 2.583180 3.505246 3.267710 3.692314 2.990726 11 O 1.396541 2.067759 2.351661 3.291060 2.554749 12 H 1.936744 2.226175 3.181693 4.032000 3.493705 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748977 4.812181 0.000000 9 O 4.247452 5.113317 1.422584 0.000000 10 H 4.628076 5.484387 1.879449 0.964138 0.000000 11 O 2.970148 3.916527 2.323040 2.813088 2.593795 12 H 3.702322 4.693471 2.605682 3.301391 2.955944 11 12 11 O 0.000000 12 H 0.958449 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 0.468782 0.409165 0.479239 2 1 0 0.274201 0.803722 1.480973 3 6 0 -0.623887 -0.555557 0.064805 4 1 0 -0.578998 -1.446165 0.694284 5 1 0 -0.508292 -0.857428 -0.975824 6 6 0 -2.000409 0.041435 0.268199 7 8 0 -3.005523 -0.265772 -0.253919 8 8 0 1.720365 -0.210821 0.651650 9 8 0 2.057288 -0.927284 -0.530258 10 1 0 2.413876 -0.231993 -1.095039 11 8 0 0.519155 1.427409 -0.475207 12 1 0 1.002010 2.173353 -0.115981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319517 1.4392309 1.2994198 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 305.2273489872 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 = 305.2227206145 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.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) = -418.096920844 A.U. after 3 cycles NFock= 3 Conv=0.40D-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 0.000000231 -0.000000185 0.000000040 2 1 -0.000000985 0.000000379 0.000000176 3 6 -0.000000334 0.000000126 -0.000000242 4 1 -0.000000206 -0.000000478 -0.000000926 5 1 0.000000754 -0.000000538 -0.000000137 6 6 0.000001340 -0.000000832 -0.000000650 7 8 -0.000000017 -0.000000075 0.000000109 8 8 -0.000000716 0.000000151 -0.000000209 9 8 0.000000135 -0.000000194 -0.000000205 10 1 0.000000313 0.000000070 0.000000177 11 8 -0.000000223 0.000000717 0.000000771 12 1 -0.000000292 0.000000858 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001340 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000182 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= 3.15D-11 DEPred=-6.36D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 5.64D-05 DXMaxT set to 1.75D-01 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00122 0.00390 0.00765 0.01932 0.02411 Eigenvalues --- 0.04445 0.04928 0.05875 0.07121 0.09661 Eigenvalues --- 0.10787 0.13928 0.16855 0.19170 0.19948 Eigenvalues --- 0.21376 0.22575 0.24778 0.26962 0.29557 Eigenvalues --- 0.30944 0.33878 0.34256 0.35220 0.38145 Eigenvalues --- 0.41043 0.45444 0.52169 0.53028 1.10497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.04363240D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74813 0.60224 -0.38135 -0.17418 0.20516 Iteration 1 RMS(Cart)= 0.00000954 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86129 0.00000 0.00000 0.00000 0.00000 2.86128 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68829 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93023 0.00000 0.00000 0.00000 0.00000 1.93024 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94742 0.00000 0.00000 0.00000 0.00000 1.94741 A10 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78348 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17152 0.00000 0.00000 0.00001 0.00001 -1.17151 D2 3.01673 0.00000 0.00000 0.00001 0.00001 3.01674 D3 0.87761 0.00000 0.00000 0.00001 0.00001 0.87762 D4 0.81012 0.00000 0.00000 0.00001 0.00001 0.81013 D5 -1.28482 0.00000 0.00000 0.00001 0.00001 -1.28481 D6 2.85924 0.00000 0.00000 0.00001 0.00001 2.85926 D7 2.97812 0.00000 0.00000 0.00001 0.00001 2.97813 D8 0.88318 0.00000 0.00000 0.00001 0.00001 0.88319 D9 -1.25594 0.00000 0.00000 0.00001 0.00001 -1.25593 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94575 0.00000 0.00000 0.00000 0.00000 0.94575 D12 -1.18137 0.00000 0.00000 0.00000 0.00000 -1.18137 D13 0.72651 0.00000 0.00000 0.00000 0.00000 0.72651 D14 2.84843 0.00000 0.00000 0.00000 0.00000 2.84843 D15 -1.25278 0.00000 0.00000 0.00000 0.00000 -1.25277 D16 2.75774 0.00000 -0.00001 0.00000 -0.00002 2.75772 D17 -1.44459 0.00000 -0.00001 -0.00001 -0.00002 -1.44461 D18 0.60215 0.00000 -0.00001 0.00000 -0.00002 0.60213 D19 1.42902 0.00000 0.00000 -0.00001 -0.00001 1.42901 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.478065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251125 1.029558 0.813115 2 1 0 0.204558 0.857357 -0.266323 3 6 0 1.411199 1.941566 1.157840 4 1 0 2.351050 1.427352 0.948780 5 1 0 1.392757 2.220648 2.211011 6 6 0 1.409812 3.191569 0.303400 7 8 0 1.918923 4.223846 0.532412 8 8 0 0.407972 -0.278782 1.307296 9 8 0 0.651460 -0.226622 2.707916 10 1 0 -0.239036 -0.135319 3.066025 11 8 0 -0.915963 1.629992 1.290306 12 1 0 -1.675025 1.224027 0.868830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515377 2.158642 0.000000 4 H 2.141572 2.531561 1.091532 0.000000 5 H 2.162437 3.067176 1.089677 1.772250 0.000000 6 C 2.505326 2.688079 1.514126 2.101168 2.140552 7 O 3.614391 3.861383 2.420278 2.860153 2.665962 8 O 1.407326 1.951529 2.441055 2.610552 2.834370 9 O 2.308361 3.197004 2.771458 2.952761 2.604912 10 H 2.583176 3.505242 3.267705 3.692318 2.990715 11 O 1.396542 2.067759 2.351662 3.291061 2.554753 12 H 1.936744 2.226175 3.181693 4.031999 3.493708 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748977 4.812180 0.000000 9 O 4.247450 5.113311 1.422583 0.000000 10 H 4.628065 5.484369 1.879449 0.964138 0.000000 11 O 2.970141 3.916512 2.323039 2.813086 2.593788 12 H 3.702317 4.693459 2.605679 3.301387 2.955935 11 12 11 O 0.000000 12 H 0.958449 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 0.468782 0.409163 0.479242 2 1 0 0.274205 0.803722 1.480976 3 6 0 -0.623886 -0.555562 0.064815 4 1 0 -0.578997 -1.446164 0.694303 5 1 0 -0.508288 -0.857443 -0.975811 6 6 0 -2.000407 0.041431 0.268202 7 8 0 -3.005518 -0.265768 -0.253926 8 8 0 1.720368 -0.210818 0.651647 9 8 0 2.057287 -0.927279 -0.530263 10 1 0 2.413862 -0.231986 -1.095048 11 8 0 0.519147 1.427407 -0.475206 12 1 0 1.002005 2.173350 -0.115984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319567 1.4392327 1.2994227 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 305.2274505978 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 = 305.2228222218 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.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) = -418.096920844 A.U. after 3 cycles NFock= 3 Conv=0.40D-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 -0.000000469 0.000000020 0.000000435 2 1 -0.000000879 0.000000337 0.000000054 3 6 -0.000000274 -0.000000303 -0.000000309 4 1 -0.000000031 -0.000000522 -0.000000887 5 1 0.000000723 -0.000000394 -0.000000082 6 6 0.000000720 -0.000000005 -0.000000279 7 8 0.000000498 -0.000000511 -0.000000329 8 8 -0.000000525 0.000000203 -0.000000352 9 8 0.000000225 -0.000000229 -0.000000226 10 1 0.000000170 0.000000008 0.000000261 11 8 0.000000136 0.000000509 0.000000667 12 1 -0.000000293 0.000000887 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001048 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000114 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 14 15 DE= -6.95D-11 DEPred=-1.48D-11 R= 4.70D+00 Trust test= 4.70D+00 RLast= 4.76D-05 DXMaxT set to 1.75D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00288 0.00509 0.00887 0.01957 0.02725 Eigenvalues --- 0.04679 0.05481 0.06095 0.07618 0.09568 Eigenvalues --- 0.11019 0.14702 0.16625 0.18890 0.20816 Eigenvalues --- 0.21601 0.22660 0.24001 0.26688 0.30139 Eigenvalues --- 0.30928 0.33871 0.34072 0.34749 0.38464 Eigenvalues --- 0.41461 0.45760 0.52530 0.53260 1.05395 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: 0.49583 0.82068 0.07127 -0.48001 0.09222 Iteration 1 RMS(Cart)= 0.00000332 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86128 0.00000 0.00000 0.00000 0.00000 2.86128 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68829 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A10 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78348 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17151 0.00000 0.00000 0.00000 0.00000 -1.17151 D2 3.01674 0.00000 0.00000 0.00000 0.00000 3.01674 D3 0.87762 0.00000 0.00000 0.00000 0.00000 0.87761 D4 0.81013 0.00000 0.00000 0.00000 0.00000 0.81013 D5 -1.28481 0.00000 0.00000 0.00000 0.00000 -1.28481 D6 2.85926 0.00000 0.00000 0.00000 -0.00001 2.85925 D7 2.97813 0.00000 0.00000 0.00000 0.00000 2.97813 D8 0.88319 0.00000 0.00000 0.00000 0.00000 0.88319 D9 -1.25593 0.00000 0.00000 0.00000 0.00000 -1.25593 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94575 0.00000 0.00000 0.00000 0.00000 0.94574 D12 -1.18137 0.00000 0.00000 0.00000 0.00000 -1.18138 D13 0.72651 0.00000 0.00000 0.00001 0.00001 0.72652 D14 2.84843 0.00000 0.00000 0.00001 0.00001 2.84844 D15 -1.25277 0.00000 0.00000 0.00001 0.00001 -1.25277 D16 2.75772 0.00000 -0.00001 0.00000 -0.00001 2.75771 D17 -1.44461 0.00000 -0.00001 0.00000 -0.00001 -1.44462 D18 0.60213 0.00000 -0.00001 0.00000 -0.00001 0.60212 D19 1.42901 0.00000 0.00000 0.00000 0.00001 1.42901 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=-1.607579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251125 1.029559 0.813114 2 1 0 0.204559 0.857358 -0.266324 3 6 0 1.411199 1.941567 1.157841 4 1 0 2.351049 1.427351 0.948784 5 1 0 1.392755 2.220651 2.211012 6 6 0 1.409817 3.191567 0.303396 7 8 0 1.918922 4.223847 0.532410 8 8 0 0.407970 -0.278781 1.307295 9 8 0 0.651462 -0.226623 2.707915 10 1 0 -0.239034 -0.135324 3.066026 11 8 0 -0.915964 1.629995 1.290304 12 1 0 -1.675026 1.224025 0.868833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515377 2.158642 0.000000 4 H 2.141572 2.531561 1.091532 0.000000 5 H 2.162438 3.067176 1.089677 1.772251 0.000000 6 C 2.505327 2.688078 1.514126 2.101167 2.140553 7 O 3.614391 3.861382 2.420279 2.860156 2.665961 8 O 1.407326 1.951528 2.441055 2.610550 2.834372 9 O 2.308361 3.197003 2.771457 2.952756 2.604914 10 H 2.583180 3.505245 3.267708 3.692316 2.990720 11 O 1.396542 2.067759 2.351661 3.291060 2.554752 12 H 1.936744 2.226177 3.181694 4.031999 3.493707 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748977 4.812180 0.000000 9 O 4.247451 5.113312 1.422584 0.000000 10 H 4.628071 5.484374 1.879449 0.964138 0.000000 11 O 2.970144 3.916510 2.323040 2.813089 2.593795 12 H 3.702323 4.693461 2.605676 3.301385 2.955936 11 12 11 O 0.000000 12 H 0.958449 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 0.468782 0.409164 0.479241 2 1 0 0.274204 0.803722 1.480976 3 6 0 -0.623885 -0.555563 0.064813 4 1 0 -0.578994 -1.446166 0.694298 5 1 0 -0.508289 -0.857440 -0.975814 6 6 0 -2.000408 0.041427 0.268206 7 8 0 -3.005517 -0.265767 -0.253927 8 8 0 1.720368 -0.210816 0.651647 9 8 0 2.057288 -0.927280 -0.530262 10 1 0 2.413867 -0.231988 -1.095047 11 8 0 0.519145 1.427408 -0.475206 12 1 0 1.002008 2.173349 -0.115986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319530 1.4392327 1.2994224 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 305.2274193527 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 = 305.2227909762 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.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) = -418.096920844 A.U. after 2 cycles NFock= 2 Conv=0.78D-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 -0.000000483 0.000000038 0.000000240 2 1 -0.000000898 0.000000340 0.000000033 3 6 0.000000081 -0.000000340 -0.000000420 4 1 -0.000000008 -0.000000653 -0.000000847 5 1 0.000000763 -0.000000391 -0.000000233 6 6 -0.000000001 0.000000253 0.000000081 7 8 0.000000799 -0.000000650 -0.000000441 8 8 -0.000000510 0.000000168 -0.000000180 9 8 0.000000064 -0.000000223 -0.000000232 10 1 0.000000258 0.000000095 0.000000214 11 8 0.000000171 0.000000456 0.000000830 12 1 -0.000000237 0.000000908 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000956 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000079 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 16 DE= 4.95D-12 DEPred=-1.61D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 2.62D-05 DXMaxT set to 8.74D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00366 0.00464 0.00733 0.01902 0.02518 Eigenvalues --- 0.04679 0.05395 0.05944 0.08156 0.09889 Eigenvalues --- 0.11201 0.14719 0.16693 0.18967 0.20572 Eigenvalues --- 0.21541 0.22720 0.24166 0.28261 0.30359 Eigenvalues --- 0.31253 0.34084 0.34363 0.34837 0.37796 Eigenvalues --- 0.41054 0.46773 0.52884 0.53366 1.08191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.51808 0.22656 0.39780 -0.00278 -0.13966 Iteration 1 RMS(Cart)= 0.00000173 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86128 0.00000 0.00000 0.00000 0.00000 2.86128 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68829 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A10 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78348 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17151 0.00000 0.00000 0.00000 0.00000 -1.17151 D2 3.01674 0.00000 0.00000 0.00000 0.00000 3.01674 D3 0.87761 0.00000 0.00000 0.00000 0.00000 0.87761 D4 0.81013 0.00000 0.00000 0.00000 0.00000 0.81012 D5 -1.28481 0.00000 0.00000 0.00000 0.00000 -1.28481 D6 2.85925 0.00000 0.00000 0.00000 0.00000 2.85925 D7 2.97813 0.00000 0.00000 0.00000 0.00000 2.97813 D8 0.88319 0.00000 0.00000 0.00000 0.00000 0.88319 D9 -1.25593 0.00000 0.00000 0.00000 0.00000 -1.25593 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94574 0.00000 0.00000 0.00000 0.00000 0.94575 D12 -1.18138 0.00000 0.00000 0.00000 0.00000 -1.18137 D13 0.72652 0.00000 0.00000 0.00000 -0.00001 0.72651 D14 2.84844 0.00000 0.00000 0.00000 -0.00001 2.84843 D15 -1.25277 0.00000 0.00000 0.00000 -0.00001 -1.25278 D16 2.75771 0.00000 0.00000 0.00000 0.00000 2.75771 D17 -1.44462 0.00000 0.00000 0.00000 0.00000 -1.44461 D18 0.60212 0.00000 0.00000 0.00000 0.00000 0.60212 D19 1.42901 0.00000 0.00000 0.00000 0.00000 1.42901 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.437916D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4073 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3965 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5141 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4226 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9641 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9584 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.5943 -DE/DX = 0.0 ! ! A2 A(2,1,8) 101.8219 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.6677 -DE/DX = 0.0 ! ! A4 A(3,1,8) 113.2226 -DE/DX = 0.0 ! ! A5 A(3,1,11) 107.6541 -DE/DX = 0.0 ! ! A6 A(8,1,11) 111.8919 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.394 -DE/DX = 0.0 ! ! A8 A(1,3,5) 111.1645 -DE/DX = 0.0 ! ! A9 A(1,3,6) 111.5787 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.6834 -DE/DX = 0.0 ! ! A11 A(4,3,6) 106.357 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.509 -DE/DX = 0.0 ! ! A13 A(3,6,7) 127.9995 -DE/DX = 0.0 ! ! A14 A(1,8,9) 109.3123 -DE/DX = 0.0 ! ! A15 A(8,9,10) 102.1857 -DE/DX = 0.0 ! ! A16 A(1,11,12) 109.2372 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -67.1226 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 172.8463 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 50.2836 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 46.4167 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -73.6144 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 163.823 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 170.6342 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 50.6031 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -71.9596 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 172.929 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 54.1872 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) -67.6878 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 41.6266 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 163.2035 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) -71.7782 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 158.0051 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) -82.7705 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) 34.4987 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 81.8765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251125 1.029559 0.813114 2 1 0 0.204559 0.857358 -0.266324 3 6 0 1.411199 1.941567 1.157841 4 1 0 2.351049 1.427351 0.948784 5 1 0 1.392755 2.220651 2.211012 6 6 0 1.409817 3.191567 0.303396 7 8 0 1.918922 4.223847 0.532410 8 8 0 0.407970 -0.278781 1.307295 9 8 0 0.651462 -0.226623 2.707915 10 1 0 -0.239034 -0.135324 3.066026 11 8 0 -0.915964 1.629995 1.290304 12 1 0 -1.675026 1.224025 0.868833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515377 2.158642 0.000000 4 H 2.141572 2.531561 1.091532 0.000000 5 H 2.162438 3.067176 1.089677 1.772251 0.000000 6 C 2.505327 2.688078 1.514126 2.101167 2.140553 7 O 3.614391 3.861382 2.420279 2.860156 2.665961 8 O 1.407326 1.951528 2.441055 2.610550 2.834372 9 O 2.308361 3.197003 2.771457 2.952756 2.604914 10 H 2.583180 3.505245 3.267708 3.692316 2.990720 11 O 1.396542 2.067759 2.351661 3.291060 2.554752 12 H 1.936744 2.226177 3.181694 4.031999 3.493707 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748977 4.812180 0.000000 9 O 4.247451 5.113312 1.422584 0.000000 10 H 4.628071 5.484374 1.879449 0.964138 0.000000 11 O 2.970144 3.916510 2.323040 2.813089 2.593795 12 H 3.702323 4.693461 2.605676 3.301385 2.955936 11 12 11 O 0.000000 12 H 0.958449 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 0.468782 0.409164 0.479241 2 1 0 0.274204 0.803722 1.480976 3 6 0 -0.623885 -0.555563 0.064813 4 1 0 -0.578994 -1.446166 0.694298 5 1 0 -0.508289 -0.857440 -0.975814 6 6 0 -2.000408 0.041427 0.268206 7 8 0 -3.005517 -0.265767 -0.253927 8 8 0 1.720368 -0.210816 0.651647 9 8 0 2.057288 -0.927280 -0.530262 10 1 0 2.413867 -0.231988 -1.095047 11 8 0 0.519145 1.427408 -0.475206 12 1 0 1.002008 2.173349 -0.115986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319530 1.4392327 1.2994224 ********************************************************************** 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 -- -19.33520 -19.32578 -19.30252 -19.29212 -10.41656 Alpha occ. eigenvalues -- -10.38850 -10.32790 -1.26520 -1.20642 -1.17040 Alpha occ. eigenvalues -- -1.03191 -0.90176 -0.75967 -0.68369 -0.65779 Alpha occ. eigenvalues -- -0.63799 -0.59816 -0.56167 -0.55611 -0.54568 Alpha occ. eigenvalues -- -0.53703 -0.51002 -0.48407 -0.45521 -0.43501 Alpha occ. eigenvalues -- -0.40071 -0.39142 -0.28532 Alpha virt. eigenvalues -- 0.02267 0.03534 0.03802 0.04091 0.05259 Alpha virt. eigenvalues -- 0.05906 0.07202 0.08341 0.09371 0.10353 Alpha virt. eigenvalues -- 0.10445 0.10964 0.12065 0.12273 0.13062 Alpha virt. eigenvalues -- 0.13658 0.14908 0.15771 0.16195 0.16977 Alpha virt. eigenvalues -- 0.17474 0.18735 0.19226 0.19974 0.21724 Alpha virt. eigenvalues -- 0.22206 0.22620 0.23463 0.24289 0.24466 Alpha virt. eigenvalues -- 0.24695 0.25094 0.26934 0.27162 0.28225 Alpha virt. eigenvalues -- 0.28758 0.29310 0.29828 0.30331 0.31787 Alpha virt. eigenvalues -- 0.32721 0.33211 0.33893 0.34229 0.35357 Alpha virt. eigenvalues -- 0.35464 0.36517 0.37075 0.37825 0.38075 Alpha virt. eigenvalues -- 0.39288 0.41234 0.41523 0.42650 0.43295 Alpha virt. eigenvalues -- 0.43427 0.43849 0.44669 0.45599 0.46086 Alpha virt. eigenvalues -- 0.46590 0.47989 0.48424 0.49878 0.50651 Alpha virt. eigenvalues -- 0.51252 0.52360 0.53301 0.53641 0.54084 Alpha virt. eigenvalues -- 0.56426 0.56765 0.57818 0.60675 0.61265 Alpha virt. eigenvalues -- 0.61746 0.63027 0.64094 0.65138 0.65920 Alpha virt. eigenvalues -- 0.67706 0.69046 0.70156 0.71658 0.73197 Alpha virt. eigenvalues -- 0.73990 0.75022 0.75487 0.76183 0.78202 Alpha virt. eigenvalues -- 0.78378 0.78934 0.79289 0.80141 0.83006 Alpha virt. eigenvalues -- 0.83498 0.84057 0.85288 0.86014 0.86789 Alpha virt. eigenvalues -- 0.88304 0.89854 0.91209 0.91561 0.92042 Alpha virt. eigenvalues -- 0.92960 0.93377 0.94112 0.95328 0.95984 Alpha virt. eigenvalues -- 0.96948 0.97851 0.98380 1.00124 1.00503 Alpha virt. eigenvalues -- 1.01348 1.02986 1.03794 1.04412 1.05739 Alpha virt. eigenvalues -- 1.06989 1.07034 1.08849 1.10190 1.10967 Alpha virt. eigenvalues -- 1.11879 1.12539 1.13406 1.14942 1.15858 Alpha virt. eigenvalues -- 1.16898 1.17539 1.19341 1.20188 1.21786 Alpha virt. eigenvalues -- 1.23436 1.24796 1.25550 1.28686 1.29069 Alpha virt. eigenvalues -- 1.29871 1.30034 1.31298 1.32879 1.33677 Alpha virt. eigenvalues -- 1.36545 1.36785 1.37646 1.38897 1.39372 Alpha virt. eigenvalues -- 1.40905 1.41752 1.42662 1.43706 1.43929 Alpha virt. eigenvalues -- 1.47620 1.49008 1.49388 1.50575 1.51448 Alpha virt. eigenvalues -- 1.53153 1.55421 1.56979 1.58079 1.58669 Alpha virt. eigenvalues -- 1.59409 1.60013 1.61332 1.62248 1.64166 Alpha virt. eigenvalues -- 1.65327 1.67000 1.69036 1.70306 1.71745 Alpha virt. eigenvalues -- 1.72224 1.75734 1.79042 1.80789 1.81929 Alpha virt. eigenvalues -- 1.82557 1.83508 1.84474 1.86334 1.89124 Alpha virt. eigenvalues -- 1.89513 1.91344 1.93458 1.94627 1.97102 Alpha virt. eigenvalues -- 1.98263 2.00168 2.02652 2.06453 2.08001 Alpha virt. eigenvalues -- 2.09265 2.10867 2.13427 2.14035 2.15518 Alpha virt. eigenvalues -- 2.17429 2.18997 2.19681 2.21866 2.23040 Alpha virt. eigenvalues -- 2.25178 2.27049 2.29557 2.31375 2.33069 Alpha virt. eigenvalues -- 2.35319 2.36385 2.38095 2.38728 2.39209 Alpha virt. eigenvalues -- 2.40881 2.44304 2.45930 2.47938 2.49982 Alpha virt. eigenvalues -- 2.53241 2.54255 2.56576 2.60043 2.61113 Alpha virt. eigenvalues -- 2.62419 2.63644 2.64764 2.67029 2.68003 Alpha virt. eigenvalues -- 2.69517 2.71030 2.72122 2.73935 2.76370 Alpha virt. eigenvalues -- 2.79085 2.80411 2.82006 2.83255 2.86542 Alpha virt. eigenvalues -- 2.86907 2.87863 2.91630 2.92462 2.98122 Alpha virt. eigenvalues -- 3.00008 3.00971 3.02338 3.05896 3.11525 Alpha virt. eigenvalues -- 3.12686 3.15263 3.17462 3.18999 3.20275 Alpha virt. eigenvalues -- 3.23955 3.30562 3.31039 3.34447 3.36315 Alpha virt. eigenvalues -- 3.37030 3.42079 3.44943 3.45936 3.46895 Alpha virt. eigenvalues -- 3.48968 3.50766 3.52733 3.55550 3.56643 Alpha virt. eigenvalues -- 3.59303 3.59521 3.62996 3.64982 3.67557 Alpha virt. eigenvalues -- 3.69830 3.73340 3.75979 3.79227 3.82114 Alpha virt. eigenvalues -- 3.82988 3.84017 3.87407 3.90504 3.93441 Alpha virt. eigenvalues -- 3.94062 3.97712 4.00837 4.03600 4.06763 Alpha virt. eigenvalues -- 4.08240 4.09979 4.10824 4.13096 4.14345 Alpha virt. eigenvalues -- 4.18455 4.19342 4.23590 4.24393 4.26172 Alpha virt. eigenvalues -- 4.27730 4.30318 4.32264 4.36542 4.37500 Alpha virt. eigenvalues -- 4.40503 4.43471 4.44185 4.47830 4.49913 Alpha virt. eigenvalues -- 4.54841 4.55114 4.58445 4.61894 4.66313 Alpha virt. eigenvalues -- 4.68863 4.69517 4.74679 4.76614 4.78299 Alpha virt. eigenvalues -- 4.85426 4.88197 4.89207 4.93873 4.94867 Alpha virt. eigenvalues -- 4.96694 4.99116 5.03699 5.05538 5.09048 Alpha virt. eigenvalues -- 5.11306 5.12434 5.14719 5.22382 5.25136 Alpha virt. eigenvalues -- 5.26607 5.28263 5.31047 5.34029 5.40741 Alpha virt. eigenvalues -- 5.47892 5.53369 5.59191 5.61528 5.72824 Alpha virt. eigenvalues -- 5.75437 5.82398 5.85808 5.96801 6.04153 Alpha virt. eigenvalues -- 6.13272 6.19945 6.21777 6.24264 6.25318 Alpha virt. eigenvalues -- 6.29677 6.33338 6.38920 6.45796 6.49092 Alpha virt. eigenvalues -- 6.50242 6.52247 6.53169 6.56261 6.58350 Alpha virt. eigenvalues -- 6.59650 6.63938 6.71156 6.77478 6.80448 Alpha virt. eigenvalues -- 6.81565 6.83162 6.85416 6.86730 6.89553 Alpha virt. eigenvalues -- 6.92642 6.94980 6.96765 6.97696 6.99175 Alpha virt. eigenvalues -- 7.01954 7.03654 7.06800 7.09485 7.13515 Alpha virt. eigenvalues -- 7.15231 7.17512 7.19300 7.23340 7.29357 Alpha virt. eigenvalues -- 7.29914 7.32054 7.35175 7.48331 7.50053 Alpha virt. eigenvalues -- 7.61774 7.69918 7.75325 7.84150 8.13762 Alpha virt. eigenvalues -- 8.19052 8.37820 14.42390 15.03227 15.10171 Alpha virt. eigenvalues -- 15.28460 15.98790 17.39186 18.24100 Beta occ. eigenvalues -- -19.33523 -19.32570 -19.29531 -19.29211 -10.41659 Beta occ. eigenvalues -- -10.38033 -10.32487 -1.26515 -1.18958 -1.17027 Beta occ. eigenvalues -- -1.03180 -0.89242 -0.75494 -0.68145 -0.64206 Beta occ. eigenvalues -- -0.63621 -0.58753 -0.55251 -0.54841 -0.53801 Beta occ. eigenvalues -- -0.52786 -0.48103 -0.47064 -0.44903 -0.43479 Beta occ. eigenvalues -- -0.40057 -0.38946 Beta virt. eigenvalues -- -0.00479 0.02590 0.03897 0.04834 0.05255 Beta virt. eigenvalues -- 0.05785 0.06535 0.07991 0.08526 0.09586 Beta virt. eigenvalues -- 0.10835 0.11219 0.11336 0.12639 0.13018 Beta virt. eigenvalues -- 0.13648 0.14066 0.15283 0.16117 0.16526 Beta virt. eigenvalues -- 0.17273 0.17772 0.19345 0.19436 0.20258 Beta virt. eigenvalues -- 0.21902 0.22649 0.22932 0.23882 0.24575 Beta virt. eigenvalues -- 0.24720 0.25027 0.25559 0.27172 0.27508 Beta virt. eigenvalues -- 0.28492 0.29138 0.29499 0.30035 0.30451 Beta virt. eigenvalues -- 0.32076 0.32858 0.33345 0.34387 0.34506 Beta virt. eigenvalues -- 0.35478 0.35626 0.36774 0.37263 0.37881 Beta virt. eigenvalues -- 0.38368 0.39408 0.41494 0.41690 0.42726 Beta virt. eigenvalues -- 0.43527 0.44035 0.44115 0.44829 0.45623 Beta virt. eigenvalues -- 0.46229 0.46922 0.48149 0.48532 0.50042 Beta virt. eigenvalues -- 0.50939 0.51551 0.52491 0.53387 0.53741 Beta virt. eigenvalues -- 0.54502 0.56711 0.56951 0.57869 0.60824 Beta virt. eigenvalues -- 0.61473 0.62027 0.63276 0.64194 0.65373 Beta virt. eigenvalues -- 0.66210 0.68075 0.69397 0.70159 0.71839 Beta virt. eigenvalues -- 0.73296 0.73994 0.75195 0.75894 0.76219 Beta virt. eigenvalues -- 0.78320 0.78433 0.79051 0.79490 0.80227 Beta virt. eigenvalues -- 0.83210 0.83597 0.84288 0.85480 0.86348 Beta virt. eigenvalues -- 0.87019 0.88398 0.89979 0.91316 0.91701 Beta virt. eigenvalues -- 0.92238 0.93068 0.93479 0.94163 0.95400 Beta virt. eigenvalues -- 0.96213 0.97057 0.98092 0.98660 1.00212 Beta virt. eigenvalues -- 1.00611 1.01531 1.03164 1.03974 1.04535 Beta virt. eigenvalues -- 1.05967 1.07149 1.07202 1.08980 1.10564 Beta virt. eigenvalues -- 1.11266 1.12044 1.12631 1.13442 1.15052 Beta virt. eigenvalues -- 1.16011 1.17030 1.17778 1.19469 1.20233 Beta virt. eigenvalues -- 1.21981 1.23681 1.24877 1.25632 1.28742 Beta virt. eigenvalues -- 1.29208 1.29932 1.30067 1.31378 1.33103 Beta virt. eigenvalues -- 1.33974 1.36842 1.36912 1.37701 1.39083 Beta virt. eigenvalues -- 1.39505 1.41119 1.41741 1.42761 1.43890 Beta virt. eigenvalues -- 1.44022 1.47782 1.49129 1.49543 1.50892 Beta virt. eigenvalues -- 1.51591 1.53246 1.55628 1.57229 1.58285 Beta virt. eigenvalues -- 1.58722 1.59550 1.60230 1.61553 1.62647 Beta virt. eigenvalues -- 1.64279 1.65469 1.67139 1.69171 1.70430 Beta virt. eigenvalues -- 1.71876 1.72489 1.75985 1.79225 1.81195 Beta virt. eigenvalues -- 1.82108 1.82743 1.83646 1.84662 1.86565 Beta virt. eigenvalues -- 1.89265 1.89736 1.91551 1.93650 1.94760 Beta virt. eigenvalues -- 1.97214 1.98502 2.00540 2.02956 2.06577 Beta virt. eigenvalues -- 2.08130 2.09318 2.11136 2.13535 2.14352 Beta virt. eigenvalues -- 2.15729 2.17643 2.19129 2.19771 2.21968 Beta virt. eigenvalues -- 2.23262 2.25419 2.27470 2.29842 2.31781 Beta virt. eigenvalues -- 2.33246 2.35448 2.36606 2.38453 2.39014 Beta virt. eigenvalues -- 2.39590 2.41212 2.44579 2.46006 2.48375 Beta virt. eigenvalues -- 2.50038 2.53407 2.54576 2.56763 2.60380 Beta virt. eigenvalues -- 2.61442 2.62975 2.63875 2.65308 2.67277 Beta virt. eigenvalues -- 2.68150 2.69931 2.71453 2.72364 2.74504 Beta virt. eigenvalues -- 2.76551 2.79459 2.80625 2.82137 2.83482 Beta virt. eigenvalues -- 2.87067 2.87136 2.88104 2.91839 2.92897 Beta virt. eigenvalues -- 2.98296 3.00368 3.01120 3.02500 3.06246 Beta virt. eigenvalues -- 3.11624 3.12903 3.15498 3.18121 3.19575 Beta virt. eigenvalues -- 3.21026 3.24233 3.31511 3.32241 3.34911 Beta virt. eigenvalues -- 3.37089 3.37910 3.42561 3.45582 3.47125 Beta virt. eigenvalues -- 3.48194 3.51344 3.53010 3.53718 3.56490 Beta virt. eigenvalues -- 3.57879 3.60238 3.60681 3.63669 3.65772 Beta virt. eigenvalues -- 3.68653 3.70773 3.73754 3.76442 3.79750 Beta virt. eigenvalues -- 3.82354 3.83305 3.84374 3.87726 3.90961 Beta virt. eigenvalues -- 3.93610 3.94358 3.97973 4.01070 4.04329 Beta virt. eigenvalues -- 4.07376 4.08617 4.10278 4.11126 4.13286 Beta virt. eigenvalues -- 4.14894 4.18840 4.19708 4.23917 4.24686 Beta virt. eigenvalues -- 4.26409 4.27994 4.30579 4.32765 4.36936 Beta virt. eigenvalues -- 4.38001 4.40787 4.43614 4.44378 4.48020 Beta virt. eigenvalues -- 4.50238 4.55053 4.55596 4.58630 4.62136 Beta virt. eigenvalues -- 4.67077 4.69017 4.69694 4.75132 4.76793 Beta virt. eigenvalues -- 4.78727 4.85667 4.88538 4.89350 4.94028 Beta virt. eigenvalues -- 4.95021 4.96928 4.99324 5.03957 5.05780 Beta virt. eigenvalues -- 5.09410 5.11687 5.12707 5.14910 5.22571 Beta virt. eigenvalues -- 5.25475 5.26977 5.28548 5.32106 5.34668 Beta virt. eigenvalues -- 5.40923 5.48029 5.53631 5.59296 5.61674 Beta virt. eigenvalues -- 5.73014 5.76130 5.82613 5.85889 5.97062 Beta virt. eigenvalues -- 6.04275 6.13737 6.20579 6.22757 6.25388 Beta virt. eigenvalues -- 6.25673 6.29753 6.33372 6.38939 6.45940 Beta virt. eigenvalues -- 6.49275 6.50267 6.52926 6.53690 6.56420 Beta virt. eigenvalues -- 6.59283 6.59881 6.63963 6.71215 6.77507 Beta virt. eigenvalues -- 6.81914 6.83413 6.84180 6.85596 6.87145 Beta virt. eigenvalues -- 6.89601 6.92761 6.95141 6.97126 6.97873 Beta virt. eigenvalues -- 7.00051 7.02288 7.03726 7.06822 7.09976 Beta virt. eigenvalues -- 7.14218 7.15298 7.17721 7.19795 7.23535 Beta virt. eigenvalues -- 7.29730 7.31259 7.32967 7.35822 7.48369 Beta virt. eigenvalues -- 7.50105 7.61784 7.69923 7.75328 7.84159 Beta virt. eigenvalues -- 8.13772 8.19058 8.37821 14.42619 15.03376 Beta virt. eigenvalues -- 15.11031 15.29527 15.98864 17.39428 18.24319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139672 0.339539 -0.048344 -0.019850 -0.048025 -0.023665 2 H 0.339539 0.393142 -0.048823 -0.006010 0.010915 -0.038085 3 C -0.048344 -0.048823 5.661095 0.444836 0.292378 -0.201161 4 H -0.019850 -0.006010 0.444836 0.362639 -0.012917 -0.035193 5 H -0.048025 0.010915 0.292378 -0.012917 0.510197 0.028221 6 C -0.023665 -0.038085 -0.201161 -0.035193 0.028221 6.153674 7 O 0.018561 0.002618 0.008307 -0.003384 0.012260 0.077309 8 O -0.016807 -0.012358 0.034848 -0.005278 -0.012456 0.012933 9 O -0.023257 -0.009822 0.031742 -0.000509 -0.031977 0.001252 10 H 0.002386 -0.001343 -0.005188 0.001659 -0.005421 0.000307 11 O 0.069620 -0.027243 -0.022347 0.005754 -0.011749 -0.000334 12 H 0.009419 -0.005423 0.012251 -0.000075 -0.000721 0.003519 7 8 9 10 11 12 1 C 0.018561 -0.016807 -0.023257 0.002386 0.069620 0.009419 2 H 0.002618 -0.012358 -0.009822 -0.001343 -0.027243 -0.005423 3 C 0.008307 0.034848 0.031742 -0.005188 -0.022347 0.012251 4 H -0.003384 -0.005278 -0.000509 0.001659 0.005754 -0.000075 5 H 0.012260 -0.012456 -0.031977 -0.005421 -0.011749 -0.000721 6 C 0.077309 0.012933 0.001252 0.000307 -0.000334 0.003519 7 O 8.371944 -0.002048 0.000210 0.000049 -0.000748 0.000133 8 O -0.002048 8.647927 -0.239336 0.046247 -0.050676 0.003085 9 O 0.000210 -0.239336 8.353066 0.198424 -0.000472 0.004272 10 H 0.000049 0.046247 0.198424 0.566079 0.025790 -0.000586 11 O -0.000748 -0.050676 -0.000472 0.025790 8.335332 0.171692 12 H 0.000133 0.003085 0.004272 -0.000586 0.171692 0.707419 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.035933 -0.002034 0.018196 0.002088 -0.006234 -0.040890 2 H -0.002034 -0.015024 0.000486 -0.001089 -0.003721 0.001655 3 C 0.018196 0.000486 0.312043 0.002928 -0.054959 -0.195841 4 H 0.002088 -0.001089 0.002928 -0.012358 -0.000999 0.001837 5 H -0.006234 -0.003721 -0.054959 -0.000999 0.022827 0.071649 6 C -0.040890 0.001655 -0.195841 0.001837 0.071649 1.039136 7 O 0.002458 0.000617 0.018689 0.000483 -0.003944 -0.204109 8 O -0.002539 0.002562 0.001558 -0.000168 0.000671 -0.004467 9 O 0.000589 -0.000924 -0.000504 -0.000153 -0.001081 0.000968 10 H 0.000624 -0.000114 0.000077 -0.000058 -0.000570 -0.000504 11 O -0.000644 -0.000688 0.006566 -0.000265 -0.001752 -0.007673 12 H -0.004670 0.001433 -0.002476 -0.000073 0.000860 0.005019 7 8 9 10 11 12 1 C 0.002458 -0.002539 0.000589 0.000624 -0.000644 -0.004670 2 H 0.000617 0.002562 -0.000924 -0.000114 -0.000688 0.001433 3 C 0.018689 0.001558 -0.000504 0.000077 0.006566 -0.002476 4 H 0.000483 -0.000168 -0.000153 -0.000058 -0.000265 -0.000073 5 H -0.003944 0.000671 -0.001081 -0.000570 -0.001752 0.000860 6 C -0.204109 -0.004467 0.000968 -0.000504 -0.007673 0.005019 7 O 0.412470 0.000207 -0.000136 -0.000003 0.000366 -0.000236 8 O 0.000207 -0.000454 0.000586 0.000024 -0.000170 -0.000088 9 O -0.000136 0.000586 0.002722 0.000378 -0.000440 0.000269 10 H -0.000003 0.000024 0.000378 -0.000623 0.000212 -0.000139 11 O 0.000366 -0.000170 -0.000440 0.000212 0.001206 0.001601 12 H -0.000236 -0.000088 0.000269 -0.000139 0.001601 -0.000483 Mulliken charges and spin densities: 1 2 1 C 0.600750 0.002878 2 H 0.402892 -0.016840 3 C -0.159595 0.106764 4 H 0.268328 -0.007827 5 H 0.269296 0.022746 6 C 0.021221 0.666780 7 O -0.485211 0.226862 8 O -0.406080 -0.002277 9 O -0.283593 0.002273 10 H 0.171595 -0.000697 11 O -0.494617 -0.001680 12 H 0.095014 0.001019 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 1.003642 -0.013962 3 C 0.378029 0.121683 6 C 0.021221 0.666780 7 O -0.485211 0.226862 8 O -0.406080 -0.002277 9 O -0.111997 0.001576 11 O -0.399604 -0.000661 Electronic spatial extent (au): = 868.4066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2209 Y= 1.4367 Z= 0.2886 Tot= 2.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2918 YY= -37.5481 ZZ= -38.9922 XY= 5.5831 XZ= -3.9271 YZ= 0.8953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3478 YY= 4.3959 ZZ= 2.9518 XY= 5.5831 XZ= -3.9271 YZ= 0.8953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.3591 YYY= 11.8829 ZZZ= -4.9885 XYY= 6.3457 XXY= 10.1776 XXZ= -9.0976 XZZ= 6.5534 YZZ= -1.0983 YYZ= 2.7523 XYZ= 2.0464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.4505 YYYY= -149.0430 ZZZZ= -94.6426 XXXY= 9.6295 XXXZ= -33.2314 YYYX= 23.8214 YYYZ= -1.9303 ZZZX= -3.8444 ZZZY= 2.5956 XXYY= -155.8710 XXZZ= -134.2223 YYZZ= -46.9197 XXYZ= -5.5083 YYXZ= 2.5948 ZZXY= 1.2928 N-N= 3.052227909762D+02 E-N=-1.593132710727D+03 KE= 4.158125998087D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00063 -0.70289 -0.25081 -0.23446 2 H(1) -0.00005 -0.21613 -0.07712 -0.07209 3 C(13) 0.11805 132.71102 47.35459 44.26763 4 H(1) -0.00175 -7.83241 -2.79480 -2.61261 5 H(1) 0.00523 23.36139 8.33592 7.79252 6 C(13) 0.28339 318.58671 113.67966 106.26909 7 O(17) 0.05208 -31.56980 -11.26489 -10.53055 8 O(17) -0.00017 0.10537 0.03760 0.03515 9 O(17) 0.00443 -2.68632 -0.95854 -0.89606 10 H(1) -0.00001 -0.02553 -0.00911 -0.00852 11 O(17) -0.00005 0.03141 0.01121 0.01048 12 H(1) -0.00008 -0.36806 -0.13133 -0.12277 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.018277 -0.011121 -0.007156 2 Atom 0.009355 -0.005917 -0.003438 3 Atom 0.157239 -0.048285 -0.108954 4 Atom -0.001623 0.009605 -0.007982 5 Atom 0.000943 -0.011874 0.010931 6 Atom -0.343196 0.207552 0.135644 7 Atom -0.481986 0.394276 0.087711 8 Atom 0.001283 -0.000561 -0.000721 9 Atom 0.013548 -0.006628 -0.006920 10 Atom 0.002684 -0.001412 -0.001272 11 Atom 0.005114 -0.001587 -0.003528 12 Atom 0.002647 -0.000077 -0.002570 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000223 -0.003283 -0.000321 2 Atom 0.003572 0.007225 0.003146 3 Atom -0.127415 -0.046755 0.025082 4 Atom -0.016461 0.002174 -0.012338 5 Atom -0.009734 -0.007336 0.009556 6 Atom -0.042815 -0.045952 0.490157 7 Atom -0.439237 -0.348756 0.982557 8 Atom -0.001548 0.001102 0.000308 9 Atom -0.002942 0.000611 -0.000350 10 Atom 0.000204 -0.001462 -0.000232 11 Atom 0.004020 -0.003518 -0.002666 12 Atom 0.003659 -0.001052 -0.000519 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0112 -1.497 -0.534 -0.499 0.0181 0.9953 0.0947 1 C(13) Bbb -0.0075 -1.012 -0.361 -0.337 0.1248 -0.0962 0.9875 Bcc 0.0187 2.509 0.895 0.837 0.9920 -0.0061 -0.1259 Baa -0.0082 -4.379 -1.563 -1.461 0.1307 0.7251 -0.6762 2 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 -0.4539 0.6501 0.6094 Bcc 0.0137 7.294 2.603 2.433 0.8814 0.2273 0.4140 Baa -0.1180 -15.834 -5.650 -5.282 0.0205 -0.3051 0.9521 3 C(13) Bbb -0.1085 -14.565 -5.197 -4.859 0.4543 0.8511 0.2630 Bcc 0.2265 30.400 10.847 10.140 0.8906 -0.4271 -0.1561 Baa -0.0178 -9.518 -3.396 -3.175 0.5141 0.5888 0.6237 4 H(1) Bbb -0.0075 -3.985 -1.422 -1.329 -0.6882 -0.1507 0.7097 Bcc 0.0253 13.503 4.818 4.504 -0.5118 0.7941 -0.3277 Baa -0.0181 -9.673 -3.452 -3.227 0.3834 0.9017 -0.1997 5 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 0.7821 -0.2019 0.5895 Bcc 0.0202 10.779 3.846 3.596 -0.4913 0.3822 0.7827 Baa -0.3478 -46.672 -16.654 -15.568 0.9853 -0.0637 0.1582 6 C(13) Bbb -0.3191 -42.827 -15.282 -14.285 -0.1589 -0.6795 0.7163 Bcc 0.6670 89.499 31.936 29.854 -0.0619 0.7309 0.6797 Baa -0.7571 54.783 19.548 18.274 -0.1735 -0.6768 0.7155 7 O(17) Bbb -0.6451 46.677 16.655 15.570 0.9427 0.0962 0.3196 Bcc 1.4022 -101.460 -36.204 -33.844 -0.2851 0.7299 0.6212 Baa -0.0020 0.146 0.052 0.049 0.4966 0.6492 -0.5761 8 O(17) Bbb -0.0004 0.026 0.009 0.009 0.0741 0.6296 0.7734 Bcc 0.0024 -0.172 -0.062 -0.058 0.8648 -0.4268 0.2646 Baa -0.0073 0.525 0.187 0.175 0.0904 0.7705 0.6310 9 O(17) Bbb -0.0067 0.487 0.174 0.162 -0.1135 -0.6215 0.7752 Bcc 0.0140 -1.012 -0.361 -0.338 0.9894 -0.1417 0.0313 Baa -0.0018 -0.969 -0.346 -0.323 0.2716 0.3719 0.8877 10 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 -0.1682 0.9265 -0.3367 Bcc 0.0032 1.697 0.606 0.566 0.9476 0.0579 -0.3142 Baa -0.0055 0.395 0.141 0.132 0.1010 0.4915 0.8650 11 O(17) Bbb -0.0031 0.224 0.080 0.075 -0.5317 0.7615 -0.3706 Bcc 0.0085 -0.619 -0.221 -0.206 0.8409 0.4225 -0.3382 Baa -0.0029 -1.527 -0.545 -0.509 0.4259 -0.4093 0.8069 12 H(1) Bbb -0.0025 -1.333 -0.476 -0.445 -0.3942 0.7188 0.5727 Bcc 0.0054 2.859 1.020 0.954 0.8144 0.5620 -0.1448 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\13-Jan-2016\0 \\# opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard req uired\\0,2\C,0.2511245546,1.0295590184,0.8131144089\H,0.2045586466,0.8 573579706,-0.2663236068\C,1.411199107,1.941566978,1.1578411727\H,2.351 0494725,1.4273509328,0.948783957\H,1.3927549348,2.2206509955,2.2110115 808\C,1.4098170053,3.191567429,0.3033963533\O,1.918922173,4.223847075, 0.5324104941\O,0.4079703337,-0.2787805756,1.307295255\O,0.6514615442,- 0.22662274,2.7079149224\H,-0.2390343302,-0.1353240852,3.0660255868\O,- 0.915963939,1.6299946769,1.2903041585\H,-1.6750260295,1.2240249846,0.8 688333442\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.0969208\S2=0.753 424\S2-1=0.\S2A=0.750007\RMSD=7.829e-09\RMSF=4.727e-07\Dipole=-0.79373 82,-0.6824234,-0.011363\Quadrupole=4.9781005,-7.5671119,2.5890113,0.80 06513,-0.1293287,1.9590121\PG=C01 [X(C3H5O4)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 17 hours 3 minutes 41.4 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 19:10:05 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: "/scratch/2496611/Gau-146609.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.2511245546,1.0295590184,0.8131144089 H,0,0.2045586466,0.8573579706,-0.2663236068 C,0,1.411199107,1.941566978,1.1578411727 H,0,2.3510494725,1.4273509328,0.948783957 H,0,1.3927549348,2.2206509955,2.2110115808 C,0,1.4098170053,3.191567429,0.3033963533 O,0,1.918922173,4.223847075,0.5324104941 O,0,0.4079703337,-0.2787805756,1.307295255 O,0,0.6514615442,-0.22662274,2.7079149224 H,0,-0.2390343302,-0.1353240852,3.0660255868 O,0,-0.915963939,1.6299946769,1.2903041585 H,0,-1.6750260295,1.2240249846,0.8688333442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5154 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4073 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3965 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5141 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1736 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4226 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9641 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9584 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.5943 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 101.8219 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.6677 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 113.2226 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 107.6541 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 111.8919 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 109.394 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 111.1645 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 111.5787 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.6834 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 106.357 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.509 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 127.9995 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 109.3123 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 102.1857 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 109.2372 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -67.1226 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 172.8463 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 50.2836 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 46.4167 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -73.6144 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 163.823 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 170.6342 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) 50.6031 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -71.9596 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 172.929 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) 54.1872 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) -67.6878 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 41.6266 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) 163.2035 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) -71.7782 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 158.0051 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) -82.7705 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) 34.4987 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 81.8765 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 0.251125 1.029559 0.813114 2 1 0 0.204559 0.857358 -0.266324 3 6 0 1.411199 1.941567 1.157841 4 1 0 2.351049 1.427351 0.948784 5 1 0 1.392755 2.220651 2.211012 6 6 0 1.409817 3.191567 0.303396 7 8 0 1.918922 4.223847 0.532410 8 8 0 0.407970 -0.278781 1.307295 9 8 0 0.651462 -0.226623 2.707915 10 1 0 -0.239034 -0.135324 3.066026 11 8 0 -0.915964 1.629995 1.290304 12 1 0 -1.675026 1.224025 0.868833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 C 1.515377 2.158642 0.000000 4 H 2.141572 2.531561 1.091532 0.000000 5 H 2.162438 3.067176 1.089677 1.772251 0.000000 6 C 2.505327 2.688078 1.514126 2.101167 2.140553 7 O 3.614391 3.861382 2.420279 2.860156 2.665961 8 O 1.407326 1.951528 2.441055 2.610550 2.834372 9 O 2.308361 3.197003 2.771457 2.952756 2.604914 10 H 2.583180 3.505245 3.267708 3.692316 2.990720 11 O 1.396542 2.067759 2.351661 3.291060 2.554752 12 H 1.936744 2.226177 3.181694 4.031999 3.493707 6 7 8 9 10 6 C 0.000000 7 O 1.173557 0.000000 8 O 3.748977 4.812180 0.000000 9 O 4.247451 5.113312 1.422584 0.000000 10 H 4.628071 5.484374 1.879449 0.964138 0.000000 11 O 2.970144 3.916510 2.323040 2.813089 2.593795 12 H 3.702323 4.693461 2.605676 3.301385 2.955936 11 12 11 O 0.000000 12 H 0.958449 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 0.468782 0.409164 0.479241 2 1 0 0.274204 0.803722 1.480976 3 6 0 -0.623885 -0.555563 0.064813 4 1 0 -0.578994 -1.446166 0.694298 5 1 0 -0.508289 -0.857440 -0.975814 6 6 0 -2.000408 0.041427 0.268206 7 8 0 -3.005517 -0.265767 -0.253927 8 8 0 1.720368 -0.210816 0.651647 9 8 0 2.057288 -0.927280 -0.530262 10 1 0 2.413867 -0.231988 -1.095047 11 8 0 0.519145 1.427408 -0.475206 12 1 0 1.002008 2.173349 -0.115986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8319530 1.4392327 1.2994224 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 305.2274193527 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 = 305.2227909762 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.00D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496611/Gau-146609.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) = -418.096920844 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 0.50632738D+02 **** Warning!!: The largest beta MO coefficient is 0.50547201D+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= 4.42D+01 1.75D+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= 7.16D+00 5.27D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 4.75D-01 1.73D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.17D-02 2.18D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 1.93D-04 2.63D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 2.74D-06 2.24D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 3.25D-08 2.14D-05. 33 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 4.22D-10 2.22D-06. 9 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 4.79D-12 2.00D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 5.46D-14 1.65D-08. 1 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 1.06D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.00D-15 Solved reduced A of dimension 298 with 39 vectors. Isotropic polarizability for W= 0.000000 56.10 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 -- -19.33520 -19.32578 -19.30252 -19.29212 -10.41656 Alpha occ. eigenvalues -- -10.38850 -10.32790 -1.26520 -1.20643 -1.17040 Alpha occ. eigenvalues -- -1.03191 -0.90176 -0.75967 -0.68369 -0.65779 Alpha occ. eigenvalues -- -0.63799 -0.59816 -0.56167 -0.55611 -0.54568 Alpha occ. eigenvalues -- -0.53703 -0.51002 -0.48407 -0.45521 -0.43501 Alpha occ. eigenvalues -- -0.40071 -0.39142 -0.28532 Alpha virt. eigenvalues -- 0.02267 0.03534 0.03802 0.04091 0.05259 Alpha virt. eigenvalues -- 0.05906 0.07202 0.08341 0.09371 0.10353 Alpha virt. eigenvalues -- 0.10445 0.10964 0.12065 0.12273 0.13062 Alpha virt. eigenvalues -- 0.13658 0.14908 0.15771 0.16195 0.16977 Alpha virt. eigenvalues -- 0.17474 0.18735 0.19226 0.19974 0.21724 Alpha virt. eigenvalues -- 0.22206 0.22620 0.23462 0.24289 0.24466 Alpha virt. eigenvalues -- 0.24695 0.25094 0.26934 0.27162 0.28225 Alpha virt. eigenvalues -- 0.28758 0.29310 0.29828 0.30331 0.31787 Alpha virt. eigenvalues -- 0.32721 0.33211 0.33893 0.34229 0.35357 Alpha virt. eigenvalues -- 0.35464 0.36517 0.37075 0.37825 0.38075 Alpha virt. eigenvalues -- 0.39288 0.41234 0.41523 0.42650 0.43295 Alpha virt. eigenvalues -- 0.43427 0.43849 0.44669 0.45599 0.46086 Alpha virt. eigenvalues -- 0.46590 0.47989 0.48424 0.49878 0.50651 Alpha virt. eigenvalues -- 0.51252 0.52360 0.53301 0.53641 0.54084 Alpha virt. eigenvalues -- 0.56426 0.56765 0.57818 0.60675 0.61265 Alpha virt. eigenvalues -- 0.61746 0.63027 0.64094 0.65138 0.65920 Alpha virt. eigenvalues -- 0.67706 0.69046 0.70156 0.71658 0.73197 Alpha virt. eigenvalues -- 0.73990 0.75022 0.75487 0.76183 0.78202 Alpha virt. eigenvalues -- 0.78378 0.78934 0.79289 0.80141 0.83006 Alpha virt. eigenvalues -- 0.83498 0.84057 0.85288 0.86014 0.86789 Alpha virt. eigenvalues -- 0.88304 0.89854 0.91209 0.91561 0.92042 Alpha virt. eigenvalues -- 0.92960 0.93377 0.94112 0.95328 0.95984 Alpha virt. eigenvalues -- 0.96948 0.97851 0.98380 1.00124 1.00503 Alpha virt. eigenvalues -- 1.01348 1.02986 1.03794 1.04412 1.05739 Alpha virt. eigenvalues -- 1.06989 1.07034 1.08849 1.10190 1.10967 Alpha virt. eigenvalues -- 1.11879 1.12539 1.13406 1.14942 1.15858 Alpha virt. eigenvalues -- 1.16898 1.17539 1.19341 1.20188 1.21786 Alpha virt. eigenvalues -- 1.23436 1.24796 1.25550 1.28686 1.29069 Alpha virt. eigenvalues -- 1.29871 1.30034 1.31298 1.32879 1.33677 Alpha virt. eigenvalues -- 1.36545 1.36785 1.37646 1.38897 1.39372 Alpha virt. eigenvalues -- 1.40905 1.41752 1.42662 1.43706 1.43929 Alpha virt. eigenvalues -- 1.47620 1.49008 1.49388 1.50575 1.51448 Alpha virt. eigenvalues -- 1.53153 1.55421 1.56979 1.58079 1.58669 Alpha virt. eigenvalues -- 1.59409 1.60013 1.61332 1.62248 1.64166 Alpha virt. eigenvalues -- 1.65327 1.67000 1.69036 1.70306 1.71745 Alpha virt. eigenvalues -- 1.72224 1.75734 1.79042 1.80789 1.81929 Alpha virt. eigenvalues -- 1.82557 1.83508 1.84474 1.86334 1.89124 Alpha virt. eigenvalues -- 1.89513 1.91344 1.93458 1.94627 1.97102 Alpha virt. eigenvalues -- 1.98263 2.00168 2.02652 2.06453 2.08001 Alpha virt. eigenvalues -- 2.09265 2.10867 2.13427 2.14035 2.15518 Alpha virt. eigenvalues -- 2.17429 2.18997 2.19681 2.21866 2.23040 Alpha virt. eigenvalues -- 2.25178 2.27049 2.29557 2.31375 2.33069 Alpha virt. eigenvalues -- 2.35319 2.36385 2.38095 2.38728 2.39209 Alpha virt. eigenvalues -- 2.40881 2.44304 2.45930 2.47938 2.49982 Alpha virt. eigenvalues -- 2.53241 2.54255 2.56576 2.60043 2.61113 Alpha virt. eigenvalues -- 2.62419 2.63644 2.64764 2.67029 2.68003 Alpha virt. eigenvalues -- 2.69517 2.71030 2.72122 2.73935 2.76370 Alpha virt. eigenvalues -- 2.79085 2.80411 2.82006 2.83255 2.86542 Alpha virt. eigenvalues -- 2.86907 2.87863 2.91630 2.92462 2.98122 Alpha virt. eigenvalues -- 3.00008 3.00971 3.02338 3.05896 3.11525 Alpha virt. eigenvalues -- 3.12686 3.15263 3.17462 3.18999 3.20275 Alpha virt. eigenvalues -- 3.23955 3.30562 3.31039 3.34447 3.36315 Alpha virt. eigenvalues -- 3.37031 3.42079 3.44943 3.45936 3.46895 Alpha virt. eigenvalues -- 3.48968 3.50766 3.52733 3.55550 3.56643 Alpha virt. eigenvalues -- 3.59303 3.59521 3.62996 3.64982 3.67557 Alpha virt. eigenvalues -- 3.69830 3.73340 3.75979 3.79227 3.82114 Alpha virt. eigenvalues -- 3.82988 3.84017 3.87407 3.90504 3.93441 Alpha virt. eigenvalues -- 3.94062 3.97712 4.00837 4.03600 4.06763 Alpha virt. eigenvalues -- 4.08240 4.09979 4.10824 4.13096 4.14345 Alpha virt. eigenvalues -- 4.18455 4.19342 4.23590 4.24393 4.26172 Alpha virt. eigenvalues -- 4.27730 4.30318 4.32264 4.36542 4.37500 Alpha virt. eigenvalues -- 4.40503 4.43471 4.44185 4.47830 4.49913 Alpha virt. eigenvalues -- 4.54841 4.55114 4.58445 4.61894 4.66313 Alpha virt. eigenvalues -- 4.68863 4.69517 4.74679 4.76614 4.78299 Alpha virt. eigenvalues -- 4.85426 4.88197 4.89207 4.93873 4.94867 Alpha virt. eigenvalues -- 4.96694 4.99116 5.03699 5.05538 5.09048 Alpha virt. eigenvalues -- 5.11306 5.12434 5.14719 5.22382 5.25136 Alpha virt. eigenvalues -- 5.26607 5.28263 5.31046 5.34029 5.40741 Alpha virt. eigenvalues -- 5.47892 5.53369 5.59191 5.61528 5.72824 Alpha virt. eigenvalues -- 5.75437 5.82398 5.85808 5.96801 6.04153 Alpha virt. eigenvalues -- 6.13272 6.19945 6.21777 6.24264 6.25318 Alpha virt. eigenvalues -- 6.29677 6.33338 6.38920 6.45796 6.49092 Alpha virt. eigenvalues -- 6.50242 6.52247 6.53169 6.56261 6.58350 Alpha virt. eigenvalues -- 6.59650 6.63939 6.71156 6.77478 6.80448 Alpha virt. eigenvalues -- 6.81565 6.83162 6.85416 6.86730 6.89553 Alpha virt. eigenvalues -- 6.92642 6.94980 6.96765 6.97696 6.99175 Alpha virt. eigenvalues -- 7.01954 7.03654 7.06800 7.09485 7.13515 Alpha virt. eigenvalues -- 7.15231 7.17512 7.19300 7.23340 7.29357 Alpha virt. eigenvalues -- 7.29914 7.32054 7.35175 7.48331 7.50053 Alpha virt. eigenvalues -- 7.61774 7.69918 7.75325 7.84150 8.13762 Alpha virt. eigenvalues -- 8.19052 8.37820 14.42390 15.03227 15.10171 Alpha virt. eigenvalues -- 15.28460 15.98790 17.39186 18.24100 Beta occ. eigenvalues -- -19.33523 -19.32570 -19.29531 -19.29211 -10.41659 Beta occ. eigenvalues -- -10.38033 -10.32487 -1.26515 -1.18958 -1.17027 Beta occ. eigenvalues -- -1.03180 -0.89242 -0.75494 -0.68145 -0.64206 Beta occ. eigenvalues -- -0.63621 -0.58753 -0.55252 -0.54841 -0.53801 Beta occ. eigenvalues -- -0.52786 -0.48103 -0.47065 -0.44903 -0.43479 Beta occ. eigenvalues -- -0.40057 -0.38946 Beta virt. eigenvalues -- -0.00479 0.02590 0.03897 0.04834 0.05255 Beta virt. eigenvalues -- 0.05785 0.06535 0.07991 0.08526 0.09586 Beta virt. eigenvalues -- 0.10835 0.11219 0.11336 0.12639 0.13018 Beta virt. eigenvalues -- 0.13648 0.14066 0.15283 0.16117 0.16526 Beta virt. eigenvalues -- 0.17273 0.17772 0.19345 0.19436 0.20258 Beta virt. eigenvalues -- 0.21902 0.22649 0.22932 0.23882 0.24575 Beta virt. eigenvalues -- 0.24720 0.25027 0.25559 0.27172 0.27508 Beta virt. eigenvalues -- 0.28492 0.29138 0.29499 0.30035 0.30451 Beta virt. eigenvalues -- 0.32076 0.32858 0.33345 0.34387 0.34506 Beta virt. eigenvalues -- 0.35478 0.35626 0.36774 0.37263 0.37881 Beta virt. eigenvalues -- 0.38368 0.39408 0.41494 0.41690 0.42726 Beta virt. eigenvalues -- 0.43527 0.44035 0.44115 0.44829 0.45623 Beta virt. eigenvalues -- 0.46229 0.46922 0.48149 0.48532 0.50042 Beta virt. eigenvalues -- 0.50939 0.51551 0.52491 0.53387 0.53741 Beta virt. eigenvalues -- 0.54502 0.56711 0.56951 0.57869 0.60824 Beta virt. eigenvalues -- 0.61473 0.62027 0.63276 0.64194 0.65373 Beta virt. eigenvalues -- 0.66210 0.68075 0.69397 0.70159 0.71838 Beta virt. eigenvalues -- 0.73296 0.73994 0.75195 0.75894 0.76219 Beta virt. eigenvalues -- 0.78320 0.78433 0.79051 0.79490 0.80227 Beta virt. eigenvalues -- 0.83210 0.83597 0.84288 0.85480 0.86348 Beta virt. eigenvalues -- 0.87019 0.88398 0.89979 0.91316 0.91701 Beta virt. eigenvalues -- 0.92238 0.93068 0.93479 0.94163 0.95400 Beta virt. eigenvalues -- 0.96213 0.97057 0.98092 0.98660 1.00212 Beta virt. eigenvalues -- 1.00611 1.01531 1.03164 1.03974 1.04535 Beta virt. eigenvalues -- 1.05967 1.07149 1.07202 1.08980 1.10564 Beta virt. eigenvalues -- 1.11266 1.12044 1.12631 1.13442 1.15052 Beta virt. eigenvalues -- 1.16011 1.17030 1.17778 1.19469 1.20233 Beta virt. eigenvalues -- 1.21981 1.23681 1.24877 1.25632 1.28742 Beta virt. eigenvalues -- 1.29208 1.29932 1.30067 1.31378 1.33103 Beta virt. eigenvalues -- 1.33974 1.36842 1.36912 1.37701 1.39083 Beta virt. eigenvalues -- 1.39505 1.41119 1.41741 1.42761 1.43890 Beta virt. eigenvalues -- 1.44022 1.47782 1.49129 1.49543 1.50892 Beta virt. eigenvalues -- 1.51591 1.53246 1.55628 1.57229 1.58285 Beta virt. eigenvalues -- 1.58722 1.59550 1.60230 1.61553 1.62647 Beta virt. eigenvalues -- 1.64279 1.65469 1.67139 1.69171 1.70430 Beta virt. eigenvalues -- 1.71876 1.72489 1.75985 1.79225 1.81195 Beta virt. eigenvalues -- 1.82108 1.82743 1.83646 1.84662 1.86565 Beta virt. eigenvalues -- 1.89265 1.89736 1.91551 1.93650 1.94760 Beta virt. eigenvalues -- 1.97214 1.98502 2.00540 2.02956 2.06577 Beta virt. eigenvalues -- 2.08130 2.09318 2.11136 2.13535 2.14352 Beta virt. eigenvalues -- 2.15729 2.17643 2.19129 2.19771 2.21968 Beta virt. eigenvalues -- 2.23262 2.25419 2.27470 2.29842 2.31781 Beta virt. eigenvalues -- 2.33246 2.35448 2.36606 2.38453 2.39014 Beta virt. eigenvalues -- 2.39590 2.41212 2.44579 2.46006 2.48375 Beta virt. eigenvalues -- 2.50038 2.53407 2.54576 2.56763 2.60380 Beta virt. eigenvalues -- 2.61442 2.62975 2.63875 2.65308 2.67277 Beta virt. eigenvalues -- 2.68150 2.69931 2.71453 2.72364 2.74504 Beta virt. eigenvalues -- 2.76551 2.79459 2.80625 2.82137 2.83482 Beta virt. eigenvalues -- 2.87067 2.87136 2.88104 2.91839 2.92897 Beta virt. eigenvalues -- 2.98296 3.00368 3.01120 3.02500 3.06246 Beta virt. eigenvalues -- 3.11624 3.12903 3.15498 3.18121 3.19575 Beta virt. eigenvalues -- 3.21026 3.24233 3.31511 3.32241 3.34911 Beta virt. eigenvalues -- 3.37089 3.37910 3.42561 3.45582 3.47125 Beta virt. eigenvalues -- 3.48194 3.51344 3.53010 3.53718 3.56490 Beta virt. eigenvalues -- 3.57879 3.60238 3.60681 3.63669 3.65772 Beta virt. eigenvalues -- 3.68653 3.70773 3.73754 3.76442 3.79750 Beta virt. eigenvalues -- 3.82354 3.83305 3.84374 3.87726 3.90961 Beta virt. eigenvalues -- 3.93610 3.94358 3.97973 4.01070 4.04329 Beta virt. eigenvalues -- 4.07376 4.08617 4.10278 4.11126 4.13286 Beta virt. eigenvalues -- 4.14894 4.18840 4.19708 4.23917 4.24686 Beta virt. eigenvalues -- 4.26409 4.27994 4.30579 4.32765 4.36936 Beta virt. eigenvalues -- 4.38001 4.40787 4.43614 4.44378 4.48020 Beta virt. eigenvalues -- 4.50238 4.55053 4.55596 4.58629 4.62136 Beta virt. eigenvalues -- 4.67077 4.69017 4.69694 4.75132 4.76793 Beta virt. eigenvalues -- 4.78727 4.85667 4.88538 4.89350 4.94028 Beta virt. eigenvalues -- 4.95021 4.96928 4.99324 5.03957 5.05780 Beta virt. eigenvalues -- 5.09410 5.11687 5.12707 5.14910 5.22571 Beta virt. eigenvalues -- 5.25475 5.26977 5.28548 5.32106 5.34668 Beta virt. eigenvalues -- 5.40923 5.48029 5.53631 5.59296 5.61674 Beta virt. eigenvalues -- 5.73014 5.76130 5.82613 5.85889 5.97062 Beta virt. eigenvalues -- 6.04275 6.13737 6.20579 6.22757 6.25388 Beta virt. eigenvalues -- 6.25673 6.29753 6.33372 6.38939 6.45940 Beta virt. eigenvalues -- 6.49275 6.50267 6.52926 6.53690 6.56420 Beta virt. eigenvalues -- 6.59283 6.59881 6.63963 6.71215 6.77507 Beta virt. eigenvalues -- 6.81914 6.83413 6.84180 6.85596 6.87145 Beta virt. eigenvalues -- 6.89601 6.92761 6.95141 6.97126 6.97873 Beta virt. eigenvalues -- 7.00051 7.02288 7.03726 7.06822 7.09976 Beta virt. eigenvalues -- 7.14218 7.15298 7.17721 7.19795 7.23535 Beta virt. eigenvalues -- 7.29730 7.31259 7.32967 7.35822 7.48369 Beta virt. eigenvalues -- 7.50105 7.61784 7.69923 7.75328 7.84159 Beta virt. eigenvalues -- 8.13772 8.19058 8.37821 14.42619 15.03376 Beta virt. eigenvalues -- 15.11031 15.29527 15.98864 17.39428 18.24319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139672 0.339539 -0.048344 -0.019850 -0.048025 -0.023665 2 H 0.339539 0.393142 -0.048823 -0.006010 0.010915 -0.038085 3 C -0.048344 -0.048823 5.661095 0.444836 0.292378 -0.201161 4 H -0.019850 -0.006010 0.444836 0.362639 -0.012917 -0.035193 5 H -0.048025 0.010915 0.292378 -0.012917 0.510197 0.028221 6 C -0.023665 -0.038085 -0.201161 -0.035193 0.028221 6.153672 7 O 0.018561 0.002618 0.008307 -0.003384 0.012260 0.077309 8 O -0.016807 -0.012358 0.034848 -0.005278 -0.012456 0.012933 9 O -0.023257 -0.009822 0.031742 -0.000509 -0.031977 0.001252 10 H 0.002386 -0.001343 -0.005188 0.001659 -0.005421 0.000307 11 O 0.069620 -0.027243 -0.022347 0.005754 -0.011749 -0.000334 12 H 0.009419 -0.005423 0.012251 -0.000075 -0.000721 0.003519 7 8 9 10 11 12 1 C 0.018561 -0.016807 -0.023257 0.002386 0.069620 0.009419 2 H 0.002618 -0.012358 -0.009822 -0.001343 -0.027243 -0.005423 3 C 0.008307 0.034848 0.031742 -0.005188 -0.022347 0.012251 4 H -0.003384 -0.005278 -0.000509 0.001659 0.005754 -0.000075 5 H 0.012260 -0.012456 -0.031977 -0.005421 -0.011749 -0.000721 6 C 0.077309 0.012933 0.001252 0.000307 -0.000334 0.003519 7 O 8.371947 -0.002048 0.000210 0.000049 -0.000748 0.000133 8 O -0.002048 8.647926 -0.239336 0.046247 -0.050676 0.003085 9 O 0.000210 -0.239336 8.353067 0.198424 -0.000472 0.004272 10 H 0.000049 0.046247 0.198424 0.566079 0.025790 -0.000586 11 O -0.000748 -0.050676 -0.000472 0.025790 8.335333 0.171692 12 H 0.000133 0.003085 0.004272 -0.000586 0.171692 0.707418 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.035933 -0.002034 0.018196 0.002088 -0.006234 -0.040890 2 H -0.002034 -0.015024 0.000486 -0.001089 -0.003721 0.001655 3 C 0.018196 0.000486 0.312043 0.002928 -0.054959 -0.195841 4 H 0.002088 -0.001089 0.002928 -0.012358 -0.000999 0.001837 5 H -0.006234 -0.003721 -0.054959 -0.000999 0.022828 0.071649 6 C -0.040890 0.001655 -0.195841 0.001837 0.071649 1.039138 7 O 0.002458 0.000617 0.018689 0.000483 -0.003944 -0.204109 8 O -0.002539 0.002562 0.001558 -0.000168 0.000671 -0.004467 9 O 0.000589 -0.000924 -0.000504 -0.000153 -0.001081 0.000968 10 H 0.000624 -0.000114 0.000077 -0.000058 -0.000570 -0.000504 11 O -0.000644 -0.000688 0.006566 -0.000265 -0.001752 -0.007673 12 H -0.004670 0.001433 -0.002476 -0.000073 0.000860 0.005019 7 8 9 10 11 12 1 C 0.002458 -0.002539 0.000589 0.000624 -0.000644 -0.004670 2 H 0.000617 0.002562 -0.000924 -0.000114 -0.000688 0.001433 3 C 0.018689 0.001558 -0.000504 0.000077 0.006566 -0.002476 4 H 0.000483 -0.000168 -0.000153 -0.000058 -0.000265 -0.000073 5 H -0.003944 0.000671 -0.001081 -0.000570 -0.001752 0.000860 6 C -0.204109 -0.004467 0.000968 -0.000504 -0.007673 0.005019 7 O 0.412470 0.000207 -0.000136 -0.000003 0.000366 -0.000236 8 O 0.000207 -0.000454 0.000586 0.000024 -0.000170 -0.000088 9 O -0.000136 0.000586 0.002722 0.000378 -0.000440 0.000269 10 H -0.000003 0.000024 0.000378 -0.000623 0.000212 -0.000139 11 O 0.000366 -0.000170 -0.000440 0.000212 0.001206 0.001601 12 H -0.000236 -0.000088 0.000269 -0.000139 0.001601 -0.000483 Mulliken charges and spin densities: 1 2 1 C 0.600750 0.002878 2 H 0.402892 -0.016840 3 C -0.159595 0.106764 4 H 0.268328 -0.007827 5 H 0.269296 0.022746 6 C 0.021224 0.666781 7 O -0.485214 0.226861 8 O -0.406079 -0.002277 9 O -0.283594 0.002273 10 H 0.171596 -0.000697 11 O -0.494619 -0.001680 12 H 0.095014 0.001019 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 1.003642 -0.013962 3 C 0.378029 0.121683 6 C 0.021224 0.666781 7 O -0.485214 0.226861 8 O -0.406079 -0.002277 9 O -0.111998 0.001576 11 O -0.399604 -0.000661 APT charges: 1 1 C 0.857765 2 H -0.034497 3 C -0.010017 4 H 0.040147 5 H 0.022646 6 C 0.427614 7 O -0.518778 8 O -0.382204 9 O -0.275785 10 H 0.250764 11 O -0.641526 12 H 0.263871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.823268 3 C 0.052776 6 C 0.427614 7 O -0.518778 8 O -0.382204 9 O -0.025021 11 O -0.377655 Electronic spatial extent (au): = 868.4066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2209 Y= 1.4367 Z= 0.2886 Tot= 2.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2919 YY= -37.5481 ZZ= -38.9922 XY= 5.5831 XZ= -3.9271 YZ= 0.8953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3478 YY= 4.3960 ZZ= 2.9518 XY= 5.5831 XZ= -3.9271 YZ= 0.8953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.3593 YYY= 11.8829 ZZZ= -4.9885 XYY= 6.3457 XXY= 10.1776 XXZ= -9.0975 XZZ= 6.5534 YZZ= -1.0983 YYZ= 2.7523 XYZ= 2.0464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.4513 YYYY= -149.0429 ZZZZ= -94.6426 XXXY= 9.6295 XXXZ= -33.2315 YYYX= 23.8214 YYYZ= -1.9303 ZZZX= -3.8444 ZZZY= 2.5956 XXYY= -155.8710 XXZZ= -134.2223 YYZZ= -46.9197 XXYZ= -5.5083 YYXZ= 2.5948 ZZXY= 1.2928 N-N= 3.052227909762D+02 E-N=-1.593132729444D+03 KE= 4.158126121369D+02 Exact polarizability: 65.248 -0.569 52.119 -0.586 3.301 50.929 Approx polarizability: 62.223 -0.159 55.596 1.254 3.612 58.298 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00063 -0.70288 -0.25081 -0.23446 2 H(1) -0.00005 -0.21613 -0.07712 -0.07209 3 C(13) 0.11805 132.71095 47.35457 44.26761 4 H(1) -0.00175 -7.83245 -2.79481 -2.61263 5 H(1) 0.00523 23.36152 8.33597 7.79256 6 C(13) 0.28339 318.58702 113.67977 106.26919 7 O(17) 0.05208 -31.56980 -11.26489 -10.53055 8 O(17) -0.00017 0.10537 0.03760 0.03515 9 O(17) 0.00443 -2.68632 -0.95855 -0.89606 10 H(1) -0.00001 -0.02553 -0.00911 -0.00852 11 O(17) -0.00005 0.03141 0.01121 0.01048 12 H(1) -0.00008 -0.36806 -0.13133 -0.12277 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.018277 -0.011121 -0.007156 2 Atom 0.009355 -0.005917 -0.003438 3 Atom 0.157239 -0.048285 -0.108954 4 Atom -0.001623 0.009605 -0.007982 5 Atom 0.000943 -0.011874 0.010931 6 Atom -0.343196 0.207550 0.135646 7 Atom -0.481986 0.394272 0.087714 8 Atom 0.001283 -0.000561 -0.000721 9 Atom 0.013548 -0.006628 -0.006920 10 Atom 0.002684 -0.001412 -0.001272 11 Atom 0.005114 -0.001587 -0.003528 12 Atom 0.002647 -0.000077 -0.002570 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000223 -0.003283 -0.000321 2 Atom 0.003572 0.007225 0.003146 3 Atom -0.127415 -0.046755 0.025082 4 Atom -0.016461 0.002174 -0.012338 5 Atom -0.009734 -0.007336 0.009556 6 Atom -0.042816 -0.045953 0.490158 7 Atom -0.439236 -0.348756 0.982557 8 Atom -0.001548 0.001102 0.000308 9 Atom -0.002942 0.000611 -0.000350 10 Atom 0.000204 -0.001462 -0.000232 11 Atom 0.004020 -0.003518 -0.002666 12 Atom 0.003659 -0.001052 -0.000519 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0112 -1.497 -0.534 -0.499 0.0181 0.9953 0.0947 1 C(13) Bbb -0.0075 -1.012 -0.361 -0.337 0.1248 -0.0962 0.9875 Bcc 0.0187 2.509 0.895 0.837 0.9920 -0.0061 -0.1259 Baa -0.0082 -4.379 -1.563 -1.461 0.1307 0.7251 -0.6762 2 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 -0.4539 0.6501 0.6094 Bcc 0.0137 7.294 2.603 2.433 0.8814 0.2273 0.4140 Baa -0.1180 -15.834 -5.650 -5.282 0.0205 -0.3051 0.9521 3 C(13) Bbb -0.1085 -14.565 -5.197 -4.859 0.4543 0.8511 0.2630 Bcc 0.2265 30.400 10.847 10.140 0.8906 -0.4271 -0.1561 Baa -0.0178 -9.518 -3.396 -3.175 0.5141 0.5888 0.6237 4 H(1) Bbb -0.0075 -3.985 -1.422 -1.329 -0.6882 -0.1507 0.7097 Bcc 0.0253 13.503 4.818 4.504 -0.5118 0.7941 -0.3277 Baa -0.0181 -9.673 -3.452 -3.227 0.3834 0.9017 -0.1997 5 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 0.7821 -0.2019 0.5895 Bcc 0.0202 10.779 3.846 3.596 -0.4913 0.3822 0.7827 Baa -0.3478 -46.672 -16.654 -15.568 0.9853 -0.0637 0.1582 6 C(13) Bbb -0.3191 -42.827 -15.282 -14.285 -0.1589 -0.6795 0.7163 Bcc 0.6670 89.499 31.936 29.854 -0.0619 0.7309 0.6797 Baa -0.7571 54.783 19.548 18.274 -0.1735 -0.6768 0.7155 7 O(17) Bbb -0.6451 46.677 16.655 15.570 0.9427 0.0962 0.3196 Bcc 1.4022 -101.460 -36.204 -33.843 -0.2851 0.7299 0.6212 Baa -0.0020 0.146 0.052 0.049 0.4966 0.6492 -0.5761 8 O(17) Bbb -0.0004 0.026 0.009 0.009 0.0741 0.6296 0.7734 Bcc 0.0024 -0.172 -0.062 -0.058 0.8648 -0.4268 0.2646 Baa -0.0073 0.525 0.187 0.175 0.0904 0.7705 0.6310 9 O(17) Bbb -0.0067 0.487 0.174 0.162 -0.1135 -0.6215 0.7752 Bcc 0.0140 -1.012 -0.361 -0.338 0.9894 -0.1417 0.0313 Baa -0.0018 -0.969 -0.346 -0.323 0.2716 0.3719 0.8877 10 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 -0.1682 0.9265 -0.3367 Bcc 0.0032 1.697 0.606 0.566 0.9476 0.0579 -0.3142 Baa -0.0055 0.395 0.141 0.132 0.1010 0.4915 0.8650 11 O(17) Bbb -0.0031 0.224 0.080 0.075 -0.5317 0.7615 -0.3706 Bcc 0.0085 -0.619 -0.221 -0.206 0.8409 0.4225 -0.3382 Baa -0.0029 -1.527 -0.545 -0.509 0.4259 -0.4093 0.8069 12 H(1) Bbb -0.0025 -1.333 -0.476 -0.445 -0.3942 0.7188 0.5727 Bcc 0.0054 2.859 1.020 0.954 0.8144 0.5620 -0.1448 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.4272 -1.6973 -0.0007 0.0003 0.0012 3.1975 Low frequencies --- 57.3328 110.3020 138.2773 Diagonal vibrational polarizability: 71.5740357 23.1708724 23.4718344 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 -- 57.3263 110.2974 138.2769 Red. masses -- 5.8590 4.4908 6.6249 Frc consts -- 0.0113 0.0322 0.0746 IR Inten -- 1.8005 3.5881 10.9727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.07 0.05 0.03 0.10 -0.04 -0.13 -0.02 2 1 0.09 -0.01 0.07 0.19 0.06 0.12 -0.10 -0.04 -0.07 3 6 0.02 -0.17 0.26 -0.01 0.05 0.24 -0.10 -0.09 0.02 4 1 0.02 -0.01 0.48 -0.23 0.23 0.51 -0.24 -0.02 0.13 5 1 0.04 -0.40 0.33 0.14 -0.30 0.36 -0.08 -0.23 0.06 6 6 0.03 -0.09 0.14 0.00 0.25 -0.26 -0.03 0.14 -0.10 7 8 0.13 0.26 -0.25 0.02 -0.20 -0.03 -0.13 0.09 0.13 8 8 0.07 0.06 -0.06 0.04 -0.05 -0.04 -0.06 -0.13 0.11 9 8 0.00 0.05 -0.07 -0.11 0.01 -0.12 0.28 0.32 -0.06 10 1 -0.16 0.07 -0.15 -0.18 0.04 -0.13 -0.09 0.63 0.09 11 8 -0.22 -0.11 -0.01 0.01 0.00 0.08 0.07 -0.23 -0.12 12 1 -0.23 -0.05 -0.12 0.04 0.01 0.03 -0.09 -0.14 -0.09 4 5 6 A A A Frequencies -- 202.5146 271.4804 313.8001 Red. masses -- 4.3981 1.3597 3.3865 Frc consts -- 0.1063 0.0590 0.1965 IR Inten -- 10.2302 80.0199 12.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.03 0.01 0.03 -0.02 0.02 -0.01 -0.01 2 1 0.03 0.21 -0.02 0.07 0.03 -0.01 0.14 -0.06 0.04 3 6 -0.02 0.10 0.08 -0.04 0.04 0.06 -0.10 0.07 0.05 4 1 0.13 0.09 0.06 -0.01 0.09 0.13 -0.10 0.08 0.06 5 1 -0.07 0.11 0.07 -0.05 -0.04 0.09 -0.15 0.02 0.05 6 6 -0.11 -0.17 0.20 -0.07 -0.02 0.06 -0.18 0.00 0.05 7 8 0.03 -0.07 -0.13 -0.02 -0.02 -0.04 -0.12 -0.03 -0.06 8 8 -0.07 -0.08 0.06 -0.02 -0.05 -0.02 0.08 0.04 -0.09 9 8 -0.13 0.12 -0.07 0.04 0.01 -0.04 0.25 -0.10 0.04 10 1 -0.62 0.29 -0.16 0.89 -0.11 0.35 -0.50 -0.03 -0.35 11 8 0.26 -0.03 -0.09 0.01 0.03 -0.01 -0.02 0.06 0.07 12 1 0.36 -0.07 -0.12 0.04 0.01 -0.02 0.56 -0.23 -0.10 7 8 9 A A A Frequencies -- 385.8113 407.7021 443.8638 Red. masses -- 1.2356 2.8575 5.0993 Frc consts -- 0.1084 0.2798 0.5919 IR Inten -- 137.7745 14.7248 0.9477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.03 -0.02 0.08 -0.11 0.05 -0.13 2 1 -0.03 -0.03 0.04 0.13 0.04 0.08 -0.11 0.00 -0.11 3 6 0.01 -0.01 -0.03 -0.03 0.18 -0.02 0.01 0.00 0.01 4 1 -0.01 -0.05 -0.08 -0.07 -0.13 -0.46 0.09 0.21 0.31 5 1 0.04 0.05 -0.04 -0.14 0.67 -0.18 -0.05 -0.32 0.10 6 6 0.02 0.00 -0.03 -0.02 0.14 0.11 0.17 0.05 0.05 7 8 0.00 0.01 0.01 0.13 -0.08 -0.05 0.22 -0.03 0.03 8 8 0.02 0.05 0.01 0.02 -0.07 0.03 -0.27 -0.19 0.01 9 8 -0.06 0.04 -0.01 0.04 0.00 -0.01 0.12 -0.03 0.02 10 1 0.19 -0.02 0.08 -0.02 0.04 0.01 -0.31 0.16 -0.03 11 8 -0.04 -0.05 0.02 -0.14 -0.12 -0.04 -0.12 0.19 -0.01 12 1 0.80 -0.42 -0.32 -0.23 0.02 -0.22 0.51 -0.16 -0.13 10 11 12 A A A Frequencies -- 546.2509 720.5270 805.0707 Red. masses -- 4.1717 5.9982 2.0309 Frc consts -- 0.7334 1.8347 0.7756 IR Inten -- 30.2273 1.5413 9.5050 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 0.11 0.22 -0.11 -0.19 -0.01 0.00 0.00 2 1 0.27 0.26 0.10 -0.01 -0.14 -0.23 -0.09 -0.12 0.03 3 6 0.17 0.10 0.03 -0.02 -0.08 -0.12 -0.02 0.20 -0.16 4 1 0.26 0.07 -0.03 -0.15 0.13 0.20 -0.29 0.58 0.43 5 1 0.52 0.17 0.04 -0.40 -0.49 -0.04 0.18 -0.49 0.07 6 6 0.02 -0.19 -0.15 -0.12 0.10 0.10 0.03 -0.07 0.03 7 8 -0.17 0.08 0.03 -0.02 -0.03 -0.04 0.02 0.00 0.01 8 8 0.01 -0.18 0.08 0.26 -0.14 0.23 0.02 0.02 0.00 9 8 0.03 -0.02 -0.03 -0.13 0.08 0.04 -0.01 0.00 0.00 10 1 -0.15 0.10 0.00 -0.14 0.13 0.10 0.00 -0.02 -0.02 11 8 -0.15 0.04 -0.06 -0.13 0.19 -0.07 -0.02 -0.10 0.05 12 1 0.01 0.11 -0.43 0.11 0.05 -0.10 -0.11 -0.01 -0.02 13 14 15 A A A Frequencies -- 923.8312 936.9762 1035.2336 Red. masses -- 4.7230 5.3170 2.4430 Frc consts -- 2.3750 2.7502 1.5426 IR Inten -- 1.6817 59.8890 5.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 -0.10 -0.22 0.15 0.06 0.02 0.01 0.22 2 1 0.10 -0.23 -0.04 -0.62 0.15 -0.01 0.15 0.02 0.24 3 6 0.36 -0.01 -0.03 0.15 -0.11 -0.10 0.01 -0.13 -0.13 4 1 0.67 0.14 0.14 0.36 0.07 0.13 -0.60 -0.08 0.02 5 1 0.34 -0.09 0.00 0.25 -0.20 -0.05 0.44 -0.25 -0.04 6 6 -0.19 0.17 0.10 -0.12 0.16 0.10 -0.06 0.06 0.08 7 8 -0.08 -0.02 -0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.01 8 8 -0.14 -0.01 -0.13 0.06 0.07 0.23 -0.03 -0.02 -0.09 9 8 -0.03 0.07 0.11 0.08 -0.16 -0.26 0.01 0.01 0.04 10 1 -0.03 -0.01 0.02 0.03 0.02 -0.07 0.03 -0.02 0.02 11 8 -0.02 -0.10 0.07 0.01 -0.03 0.01 0.03 0.08 -0.07 12 1 -0.03 -0.09 0.06 -0.01 0.00 -0.03 -0.01 0.23 -0.34 16 17 18 A A A Frequencies -- 1064.6367 1100.1701 1184.6046 Red. masses -- 7.0936 2.1437 1.4118 Frc consts -- 4.7372 1.5288 1.1672 IR Inten -- 73.7364 89.8839 19.9696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.31 -0.01 -0.16 -0.15 0.01 0.03 0.10 -0.12 2 1 -0.17 0.23 0.03 -0.21 -0.05 -0.05 0.31 0.49 -0.22 3 6 -0.07 -0.10 -0.06 0.06 0.09 0.06 0.00 -0.05 -0.01 4 1 0.59 0.03 0.06 -0.16 0.03 -0.01 -0.52 -0.14 -0.10 5 1 -0.20 -0.10 -0.08 0.62 0.21 0.09 0.37 0.04 0.00 6 6 0.00 0.05 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.03 7 8 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.27 -0.25 -0.20 0.08 -0.04 -0.02 -0.01 0.00 0.02 9 8 -0.04 0.13 0.20 -0.01 0.02 0.03 0.00 0.00 0.00 10 1 0.00 -0.15 -0.11 0.01 0.00 0.01 -0.03 0.01 -0.01 11 8 0.02 -0.08 0.07 -0.01 0.07 -0.11 -0.02 -0.05 0.06 12 1 -0.04 0.03 -0.10 0.08 -0.29 0.55 0.03 -0.21 0.32 19 20 21 A A A Frequencies -- 1276.1152 1307.7805 1385.5920 Red. masses -- 1.3619 1.3009 1.2279 Frc consts -- 1.3067 1.3108 1.3889 IR Inten -- 7.4068 65.2518 26.9611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.08 -0.06 0.06 2 1 0.52 0.09 0.07 -0.27 -0.31 -0.06 -0.61 0.63 -0.36 3 6 -0.16 -0.02 -0.05 -0.06 0.00 0.06 -0.05 0.02 0.00 4 1 0.66 0.06 0.01 -0.07 -0.10 -0.08 0.20 -0.04 -0.10 5 1 0.46 -0.10 0.03 0.57 0.17 0.07 0.09 -0.15 0.06 6 6 0.00 0.03 0.01 0.00 0.00 0.01 0.00 0.01 0.00 7 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.02 0.03 0.01 0.00 0.01 -0.01 -0.01 -0.04 9 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 10 1 -0.01 0.04 0.05 -0.01 -0.03 -0.04 0.01 0.01 0.02 11 8 0.00 0.01 -0.01 0.02 0.00 0.06 -0.01 0.01 0.02 12 1 0.00 -0.05 0.10 -0.05 0.33 -0.56 0.01 0.02 -0.03 22 23 24 A A A Frequencies -- 1418.1195 1431.0187 1453.0347 Red. masses -- 1.1400 1.1161 1.5702 Frc consts -- 1.3507 1.3466 1.9532 IR Inten -- 54.2034 4.1916 26.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.01 -0.06 0.00 0.14 0.13 0.02 2 1 -0.10 -0.15 0.07 0.08 0.26 -0.11 -0.48 -0.43 0.13 3 6 -0.02 0.02 0.01 0.00 -0.06 -0.03 -0.08 -0.07 -0.01 4 1 0.04 -0.12 -0.19 -0.01 0.33 0.51 0.04 0.14 0.27 5 1 0.06 -0.21 0.08 -0.04 0.56 -0.20 0.20 0.35 -0.10 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 0.01 0.00 0.00 8 8 -0.03 -0.02 0.04 -0.01 0.00 0.02 -0.01 -0.01 -0.02 9 8 0.01 0.05 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 10 1 0.18 -0.57 -0.68 0.08 -0.25 -0.30 -0.05 0.13 0.14 11 8 -0.01 0.00 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 12 1 0.00 -0.08 0.15 -0.02 0.08 -0.12 0.03 -0.25 0.39 25 26 27 A A A Frequencies -- 1969.6050 3060.5600 3074.9538 Red. masses -- 13.2181 1.0861 1.0582 Frc consts -- 30.2118 5.9940 5.8952 IR Inten -- 172.3928 17.1979 1.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 -0.03 -0.08 0.00 0.00 0.00 2 1 0.01 0.01 0.00 -0.18 0.37 0.90 -0.01 0.01 0.03 3 6 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.07 -0.01 4 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.62 -0.45 5 1 0.10 0.01 0.01 0.01 -0.02 -0.07 -0.06 0.16 0.61 6 6 0.69 0.21 0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.49 -0.16 -0.26 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 0.01 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 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3138.1606 3809.2363 3890.6079 Red. masses -- 1.1039 1.0681 1.0663 Frc consts -- 6.4054 9.1310 9.5093 IR Inten -- 1.0607 35.0658 56.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.03 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.52 0.36 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.08 0.22 0.73 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 0.02 0.05 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.37 -0.72 0.58 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.79 -0.36 ------------------- - 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 -- 309.457431253.960681388.87957 X 0.99990 0.01192 -0.00714 Y -0.01173 0.99959 0.02628 Z 0.00745 -0.02619 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27989 0.06907 0.06236 Rotational constants (GHZ): 5.83195 1.43923 1.29942 Zero-point vibrational energy 226472.0 (Joules/Mol) 54.12810 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.48 158.69 198.95 291.37 390.60 (Kelvin) 451.49 555.10 586.59 638.62 785.93 1036.68 1158.32 1329.19 1348.10 1489.47 1531.77 1582.90 1704.38 1836.04 1881.60 1993.56 2040.36 2058.91 2090.59 2833.82 4403.46 4424.17 4515.11 5480.63 5597.71 Zero-point correction= 0.086259 (Hartree/Particle) Thermal correction to Energy= 0.094226 Thermal correction to Enthalpy= 0.095170 Thermal correction to Gibbs Free Energy= 0.052820 Sum of electronic and zero-point Energies= -418.010662 Sum of electronic and thermal Energies= -418.002695 Sum of electronic and thermal Enthalpies= -418.001751 Sum of electronic and thermal Free Energies= -418.044101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.128 26.690 89.133 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.779 Vibrational 57.350 20.728 20.112 Vibration 1 0.596 1.975 4.547 Vibration 2 0.606 1.941 3.264 Vibration 3 0.614 1.915 2.828 Vibration 4 0.639 1.836 2.110 Vibration 5 0.675 1.726 1.587 Vibration 6 0.702 1.647 1.342 Vibration 7 0.754 1.500 1.016 Vibration 8 0.772 1.453 0.935 Vibration 9 0.803 1.374 0.815 Vibration 10 0.901 1.148 0.552 Q Log10(Q) Ln(Q) Total Bot 0.506363D-24 -24.295538 -55.942545 Total V=0 0.240209D+16 15.380588 35.415114 Vib (Bot) 0.227748D-37 -37.642545 -86.675164 Vib (Bot) 1 0.360333D+01 0.556704 1.281858 Vib (Bot) 2 0.185679D+01 0.268762 0.618848 Vib (Bot) 3 0.147118D+01 0.167664 0.386062 Vib (Bot) 4 0.983646D+00 -0.007161 -0.016489 Vib (Bot) 5 0.711342D+00 -0.147922 -0.340602 Vib (Bot) 6 0.601256D+00 -0.220941 -0.508735 Vib (Bot) 7 0.466724D+00 -0.330940 -0.762017 Vib (Bot) 8 0.434695D+00 -0.361816 -0.833112 Vib (Bot) 9 0.388268D+00 -0.410868 -0.946058 Vib (Bot) 10 0.288323D+00 -0.540121 -1.243674 Vib (V=0) 0.108039D+03 2.033582 4.682495 Vib (V=0) 1 0.413785D+01 0.616775 1.420177 Vib (V=0) 2 0.242293D+01 0.384341 0.884978 Vib (V=0) 3 0.205382D+01 0.312562 0.719702 Vib (V=0) 4 0.160343D+01 0.205050 0.472146 Vib (V=0) 5 0.136949D+01 0.136558 0.314436 Vib (V=0) 6 0.128199D+01 0.107885 0.248413 Vib (V=0) 7 0.118398D+01 0.073345 0.168883 Vib (V=0) 8 0.116254D+01 0.065408 0.150607 Vib (V=0) 9 0.113305D+01 0.054249 0.124913 Vib (V=0) 10 0.107717D+01 0.032286 0.074341 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.262797D+06 5.419621 12.479139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000301 0.000000016 0.000000228 2 1 -0.000000941 0.000000374 0.000000207 3 6 0.000000150 -0.000000280 -0.000000298 4 1 -0.000000147 -0.000000546 -0.000000821 5 1 0.000000733 -0.000000409 -0.000000272 6 6 0.000000123 -0.000000331 -0.000000185 7 8 0.000000741 -0.000000276 -0.000000215 8 8 -0.000000529 0.000000093 -0.000000396 9 8 0.000000082 -0.000000096 -0.000000308 10 1 0.000000248 0.000000056 0.000000301 11 8 0.000000187 0.000000474 0.000000738 12 1 -0.000000345 0.000000925 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000309 RMS 0.000000074 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 --- 0.00116 0.00247 0.00467 0.00721 0.02123 Eigenvalues --- 0.03606 0.04151 0.05402 0.07131 0.08792 Eigenvalues --- 0.09608 0.11440 0.15781 0.16059 0.17706 Eigenvalues --- 0.18992 0.19680 0.21618 0.26794 0.29559 Eigenvalues --- 0.31040 0.32971 0.33694 0.34161 0.34738 Eigenvalues --- 0.39879 0.45119 0.52048 0.54505 1.00751 Angle between quadratic step and forces= 79.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000419 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 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R2 2.86365 0.00000 0.00000 0.00000 0.00000 2.86365 R3 2.65946 0.00000 0.00000 0.00000 0.00000 2.65946 R4 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R7 2.86128 0.00000 0.00000 0.00000 0.00000 2.86128 R8 2.21770 0.00000 0.00000 0.00000 0.00000 2.21770 R9 2.68829 0.00000 0.00000 0.00000 0.00000 2.68829 R10 1.82196 0.00000 0.00000 0.00000 0.00000 1.82196 R11 1.81121 0.00000 0.00000 0.00000 0.00000 1.81121 A1 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A2 1.77713 0.00000 0.00000 0.00000 0.00000 1.77713 A3 1.94897 0.00000 0.00000 0.00000 0.00000 1.94897 A4 1.97611 0.00000 0.00000 0.00000 0.00000 1.97611 A5 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A6 1.95288 0.00000 0.00000 0.00000 0.00000 1.95288 A7 1.90929 0.00000 0.00000 0.00000 0.00000 1.90929 A8 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A9 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A10 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A11 1.85628 0.00000 0.00000 0.00000 0.00000 1.85628 A12 1.91129 0.00000 0.00000 0.00000 0.00000 1.91129 A13 2.23401 0.00000 0.00000 0.00000 0.00000 2.23401 A14 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A15 1.78348 0.00000 0.00000 0.00000 0.00000 1.78348 A16 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 D1 -1.17151 0.00000 0.00000 -0.00001 -0.00001 -1.17152 D2 3.01674 0.00000 0.00000 -0.00001 -0.00001 3.01673 D3 0.87761 0.00000 0.00000 -0.00001 -0.00001 0.87761 D4 0.81013 0.00000 0.00000 -0.00001 -0.00001 0.81012 D5 -1.28481 0.00000 0.00000 -0.00001 -0.00001 -1.28482 D6 2.85925 0.00000 0.00000 -0.00001 -0.00001 2.85924 D7 2.97813 0.00000 0.00000 -0.00001 -0.00001 2.97812 D8 0.88319 0.00000 0.00000 -0.00001 -0.00001 0.88319 D9 -1.25593 0.00000 0.00000 -0.00001 -0.00001 -1.25594 D10 3.01818 0.00000 0.00000 0.00000 0.00000 3.01818 D11 0.94574 0.00000 0.00000 0.00000 0.00000 0.94575 D12 -1.18138 0.00000 0.00000 0.00000 0.00000 -1.18137 D13 0.72652 0.00000 0.00000 -0.00001 -0.00001 0.72651 D14 2.84844 0.00000 0.00000 -0.00001 -0.00001 2.84843 D15 -1.25277 0.00000 0.00000 -0.00001 -0.00001 -1.25277 D16 2.75771 0.00000 0.00000 0.00001 0.00001 2.75772 D17 -1.44462 0.00000 0.00000 0.00001 0.00001 -1.44461 D18 0.60212 0.00000 0.00000 0.00001 0.00001 0.60213 D19 1.42901 0.00000 0.00000 0.00000 0.00000 1.42902 Item Value Threshold Converged? 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Job cpu time: 0 days 10 hours 44 minutes 14.2 seconds. File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 21:51:10 2016.