Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496626/Gau-34624.inp" -scrdir="/scratch/2496626/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 34632. 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 0.28286 1.05561 0.76296 H 0 0.31124 0.76708 -0.29806 C 0 1.43054 2.00804 1.11322 H 0 1.45137 2.19132 2.19147 H 0 1.24872 2.98092 0.63995 C 0 2.80209 1.55113 0.66701 O 0 3.09824 0.62052 -0.01224 O 0 0.37063 -0.22151 1.36834 O 0 0.49641 -0.05504 2.81917 H 0 1.20203 -0.70689 2.98327 O 0 -0.90276 1.72905 1.09374 H 0 -1.64842 1.11718 0.97212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0999 estimate D2E/DX2 ! ! R2 R(1,3) 1.532 estimate D2E/DX2 ! ! R3 R(1,8) 1.4161 estimate D2E/DX2 ! ! R4 R(1,11) 1.4031 estimate D2E/DX2 ! ! R5 R(3,4) 1.0939 estimate D2E/DX2 ! ! R6 R(3,5) 1.0971 estimate D2E/DX2 ! ! R7 R(3,6) 1.5129 estimate D2E/DX2 ! ! R8 R(6,7) 1.1896 estimate D2E/DX2 ! ! R9 R(8,9) 1.4658 estimate D2E/DX2 ! ! R10 R(9,10) 0.9745 estimate D2E/DX2 ! ! R11 R(11,12) 0.9722 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.364 estimate D2E/DX2 ! ! A2 A(2,1,8) 100.0329 estimate D2E/DX2 ! ! A3 A(2,1,11) 112.0323 estimate D2E/DX2 ! ! A4 A(3,1,8) 114.615 estimate D2E/DX2 ! ! A5 A(3,1,11) 106.3044 estimate D2E/DX2 ! ! A6 A(8,1,11) 112.6112 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.1077 estimate D2E/DX2 ! ! A8 A(1,3,5) 109.1795 estimate D2E/DX2 ! ! A9 A(1,3,6) 115.0844 estimate D2E/DX2 ! ! A10 A(4,3,5) 106.2476 estimate D2E/DX2 ! ! A11 A(4,3,6) 108.9078 estimate D2E/DX2 ! ! A12 A(5,3,6) 106.9077 estimate D2E/DX2 ! ! A13 A(3,6,7) 129.0753 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.0287 estimate D2E/DX2 ! ! A15 A(8,9,10) 98.7914 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.4534 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -173.5843 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 70.1328 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -50.0534 estimate D2E/DX2 ! ! D4 D(8,1,3,4) -60.9418 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -177.2246 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 62.5892 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 64.1324 estimate D2E/DX2 ! ! D8 D(11,1,3,5) -52.1504 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -172.3366 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 173.8786 estimate D2E/DX2 ! ! D11 D(3,1,8,9) 54.6705 estimate D2E/DX2 ! ! D12 D(11,1,8,9) -67.0199 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 64.0547 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -174.0865 estimate D2E/DX2 ! ! D15 D(8,1,11,12) -47.7925 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 7.1523 estimate D2E/DX2 ! ! D17 D(4,3,6,7) 131.3172 estimate D2E/DX2 ! ! D18 D(5,3,6,7) -114.2751 estimate D2E/DX2 ! ! D19 D(1,8,9,10) -135.8453 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 0.282856 1.055607 0.762960 2 1 0 0.311243 0.767083 -0.298063 3 6 0 1.430543 2.008037 1.113220 4 1 0 1.451372 2.191323 2.191473 5 1 0 1.248715 2.980925 0.639949 6 6 0 2.802087 1.551134 0.667007 7 8 0 3.098242 0.620519 -0.012240 8 8 0 0.370633 -0.221515 1.368336 9 8 0 0.496412 -0.055041 2.819171 10 1 0 1.202030 -0.706893 2.983273 11 8 0 -0.902756 1.729047 1.093739 12 1 0 -1.648417 1.117175 0.972119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099919 0.000000 3 C 1.531989 2.187354 0.000000 4 H 2.167009 3.086445 1.093918 0.000000 5 H 2.157513 2.580662 1.097068 1.752645 0.000000 6 C 2.569295 2.783954 1.512943 2.135010 2.111397 7 O 2.952395 2.805448 2.443989 3.167958 3.068813 8 O 1.416060 1.938489 2.481813 2.768996 3.399588 9 O 2.346732 3.229137 2.835341 2.520339 3.812094 10 H 2.980114 3.705843 3.304566 3.014760 4.369593 11 O 1.403072 2.082373 2.350000 2.638302 2.530207 12 H 1.943542 2.361397 3.208354 3.499901 3.460820 6 7 8 9 10 6 C 0.000000 7 O 1.189591 0.000000 8 O 3.089678 3.170941 0.000000 9 O 3.539455 3.904201 1.465761 0.000000 10 H 3.608872 3.785596 1.880115 0.974544 0.000000 11 O 3.733579 4.296511 2.345552 2.849168 3.732863 12 H 4.482008 4.873028 2.454718 3.063655 3.936624 11 12 11 O 0.000000 12 H 0.972208 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 0.468178 -0.535843 -0.404503 2 1 0 0.061169 -0.833273 -1.382102 3 6 0 -0.555117 -0.751428 0.715042 4 1 0 -0.173762 -0.345251 1.656448 5 1 0 -0.690124 -1.827963 0.877537 6 6 0 -1.926997 -0.170893 0.450613 7 8 0 -2.352554 0.324845 -0.543506 8 8 0 0.776883 0.820766 -0.668206 9 8 0 1.210341 1.462847 0.576101 10 1 0 0.708209 2.294356 0.497405 11 8 0 1.599473 -1.288304 -0.054378 12 1 0 2.304971 -1.100119 -0.696287 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9353883 1.9921293 1.6080811 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 309.5200307879 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 = 309.5152543087 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.17D-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) = -418.093273897 A.U. after 18 cycles NFock= 18 Conv=0.60D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, 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 -- -19.33627 -19.32739 -19.30458 -19.28159 -10.41743 Alpha occ. eigenvalues -- -10.39258 -10.33059 -1.24531 -1.19935 -1.15618 Alpha occ. eigenvalues -- -1.03279 -0.89682 -0.75591 -0.68096 -0.63213 Alpha occ. eigenvalues -- -0.62024 -0.59100 -0.58747 -0.55547 -0.53623 Alpha occ. eigenvalues -- -0.51512 -0.50465 -0.47878 -0.47442 -0.42886 Alpha occ. eigenvalues -- -0.40240 -0.37509 -0.28870 Alpha virt. eigenvalues -- 0.02752 0.03514 0.03703 0.04068 0.04728 Alpha virt. eigenvalues -- 0.06142 0.06509 0.07704 0.09690 0.10082 Alpha virt. eigenvalues -- 0.10408 0.10793 0.12118 0.12599 0.13002 Alpha virt. eigenvalues -- 0.13500 0.14112 0.15097 0.16076 0.16665 Alpha virt. eigenvalues -- 0.17838 0.19072 0.19582 0.20284 0.20935 Alpha virt. eigenvalues -- 0.21808 0.22830 0.23369 0.24286 0.24870 Alpha virt. eigenvalues -- 0.25360 0.25512 0.26427 0.27298 0.27473 Alpha virt. eigenvalues -- 0.28291 0.29438 0.30551 0.31410 0.31667 Alpha virt. eigenvalues -- 0.32868 0.33507 0.33953 0.34721 0.34855 Alpha virt. eigenvalues -- 0.35473 0.37219 0.37359 0.38241 0.39306 Alpha virt. eigenvalues -- 0.39776 0.40218 0.40423 0.41299 0.42127 Alpha virt. eigenvalues -- 0.43053 0.44571 0.44770 0.45451 0.46829 Alpha virt. eigenvalues -- 0.47095 0.47918 0.48117 0.49936 0.50820 Alpha virt. eigenvalues -- 0.51226 0.51668 0.53140 0.53478 0.54989 Alpha virt. eigenvalues -- 0.56294 0.56782 0.58092 0.59231 0.61906 Alpha virt. eigenvalues -- 0.62255 0.63276 0.65530 0.66041 0.67665 Alpha virt. eigenvalues -- 0.69289 0.70596 0.70832 0.71938 0.72366 Alpha virt. eigenvalues -- 0.73078 0.73511 0.74204 0.74499 0.76697 Alpha virt. eigenvalues -- 0.77250 0.78356 0.79496 0.80942 0.82023 Alpha virt. eigenvalues -- 0.83213 0.84395 0.85872 0.86065 0.88489 Alpha virt. eigenvalues -- 0.88771 0.89675 0.89865 0.90960 0.92457 Alpha virt. eigenvalues -- 0.92839 0.94175 0.94460 0.95272 0.95688 Alpha virt. eigenvalues -- 0.97215 0.98078 0.99079 1.00004 1.00426 Alpha virt. eigenvalues -- 1.01085 1.02412 1.03212 1.03483 1.04845 Alpha virt. eigenvalues -- 1.06656 1.07495 1.08253 1.10320 1.10675 Alpha virt. eigenvalues -- 1.11864 1.12974 1.13624 1.15218 1.15567 Alpha virt. eigenvalues -- 1.17121 1.18538 1.20363 1.21401 1.22789 Alpha virt. eigenvalues -- 1.23092 1.25055 1.25822 1.28226 1.29214 Alpha virt. eigenvalues -- 1.30740 1.31478 1.32525 1.34443 1.34944 Alpha virt. eigenvalues -- 1.35282 1.36251 1.38001 1.38676 1.40671 Alpha virt. eigenvalues -- 1.41701 1.43044 1.43843 1.44027 1.44604 Alpha virt. eigenvalues -- 1.46461 1.47530 1.48806 1.50033 1.52975 Alpha virt. eigenvalues -- 1.53623 1.55355 1.56064 1.56947 1.57901 Alpha virt. eigenvalues -- 1.59369 1.60455 1.62135 1.62249 1.63282 Alpha virt. eigenvalues -- 1.65075 1.66006 1.68417 1.69420 1.71586 Alpha virt. eigenvalues -- 1.73795 1.75839 1.77044 1.77639 1.79301 Alpha virt. eigenvalues -- 1.80742 1.81974 1.83501 1.85250 1.87531 Alpha virt. eigenvalues -- 1.91369 1.91862 1.93728 1.95537 1.97651 Alpha virt. eigenvalues -- 1.99571 2.00811 2.02503 2.04012 2.04884 Alpha virt. eigenvalues -- 2.07186 2.09225 2.11755 2.13872 2.14555 Alpha virt. eigenvalues -- 2.17238 2.19192 2.21300 2.22026 2.24476 Alpha virt. eigenvalues -- 2.25400 2.27243 2.29229 2.33521 2.33754 Alpha virt. eigenvalues -- 2.34834 2.35837 2.36515 2.39316 2.40049 Alpha virt. eigenvalues -- 2.41924 2.42931 2.45504 2.45690 2.48020 Alpha virt. eigenvalues -- 2.50121 2.52709 2.54014 2.57667 2.59072 Alpha virt. eigenvalues -- 2.60070 2.60665 2.63100 2.65693 2.67065 Alpha virt. eigenvalues -- 2.69219 2.70265 2.70892 2.72192 2.73105 Alpha virt. eigenvalues -- 2.78585 2.79722 2.80248 2.83207 2.85593 Alpha virt. eigenvalues -- 2.86830 2.90356 2.91650 2.95078 2.95167 Alpha virt. eigenvalues -- 2.97942 2.99707 3.02574 3.04909 3.08663 Alpha virt. eigenvalues -- 3.11242 3.14116 3.16064 3.18490 3.23789 Alpha virt. eigenvalues -- 3.24780 3.26738 3.31311 3.32604 3.33845 Alpha virt. eigenvalues -- 3.37782 3.40993 3.44272 3.46351 3.47474 Alpha virt. eigenvalues -- 3.48442 3.51698 3.53633 3.54614 3.58716 Alpha virt. eigenvalues -- 3.60198 3.62282 3.64386 3.66043 3.68768 Alpha virt. eigenvalues -- 3.71474 3.73341 3.76008 3.77429 3.80762 Alpha virt. eigenvalues -- 3.82480 3.84431 3.87625 3.88372 3.89053 Alpha virt. eigenvalues -- 3.91865 3.95846 3.96876 3.97412 4.01909 Alpha virt. eigenvalues -- 4.03653 4.06781 4.07763 4.08949 4.11277 Alpha virt. eigenvalues -- 4.12643 4.16387 4.19453 4.19892 4.24964 Alpha virt. eigenvalues -- 4.26571 4.30174 4.33427 4.35240 4.38353 Alpha virt. eigenvalues -- 4.39619 4.40227 4.44262 4.47292 4.49160 Alpha virt. eigenvalues -- 4.52573 4.54597 4.55767 4.59510 4.61100 Alpha virt. eigenvalues -- 4.63286 4.67131 4.74390 4.75482 4.80183 Alpha virt. eigenvalues -- 4.83954 4.86347 4.88381 4.89356 4.91672 Alpha virt. eigenvalues -- 4.92197 4.96574 5.03582 5.06984 5.08146 Alpha virt. eigenvalues -- 5.10155 5.13137 5.16158 5.19985 5.21245 Alpha virt. eigenvalues -- 5.22329 5.26623 5.32043 5.33860 5.35180 Alpha virt. eigenvalues -- 5.38930 5.50279 5.58952 5.63879 5.72659 Alpha virt. eigenvalues -- 5.77878 5.80065 5.82858 5.92215 6.03196 Alpha virt. eigenvalues -- 6.10179 6.17986 6.22947 6.23403 6.26072 Alpha virt. eigenvalues -- 6.28177 6.36168 6.38389 6.43463 6.50027 Alpha virt. eigenvalues -- 6.51546 6.53267 6.54141 6.56467 6.57467 Alpha virt. eigenvalues -- 6.61049 6.64279 6.72146 6.76538 6.78049 Alpha virt. eigenvalues -- 6.81230 6.82052 6.82856 6.83807 6.85972 Alpha virt. eigenvalues -- 6.89310 6.90266 6.93271 6.94142 6.95119 Alpha virt. eigenvalues -- 6.98468 7.01164 7.01997 7.06073 7.10510 Alpha virt. eigenvalues -- 7.14357 7.15711 7.19357 7.20913 7.23814 Alpha virt. eigenvalues -- 7.30400 7.33775 7.38113 7.42674 7.48461 Alpha virt. eigenvalues -- 7.50338 7.63574 7.81168 7.84457 8.05101 Alpha virt. eigenvalues -- 8.10266 8.32078 14.28101 14.53878 14.81286 Alpha virt. eigenvalues -- 14.99591 15.55269 16.96400 17.90656 Beta occ. eigenvalues -- -19.33629 -19.32738 -19.29733 -19.28134 -10.41679 Beta occ. eigenvalues -- -10.38403 -10.32782 -1.24510 -1.18227 -1.15537 Beta occ. eigenvalues -- -1.03258 -0.88705 -0.74834 -0.67531 -0.62122 Beta occ. eigenvalues -- -0.61557 -0.58747 -0.57973 -0.53757 -0.52694 Beta occ. eigenvalues -- -0.50817 -0.48543 -0.47408 -0.45258 -0.42690 Beta occ. eigenvalues -- -0.40152 -0.37411 Beta virt. eigenvalues -- -0.00409 0.03143 0.03725 0.04671 0.04905 Beta virt. eigenvalues -- 0.05329 0.06551 0.06818 0.08398 0.10265 Beta virt. eigenvalues -- 0.10463 0.10849 0.11468 0.12423 0.13077 Beta virt. eigenvalues -- 0.13243 0.14126 0.14684 0.15588 0.16480 Beta virt. eigenvalues -- 0.16861 0.18073 0.19193 0.20198 0.20572 Beta virt. eigenvalues -- 0.21500 0.22132 0.23101 0.23643 0.24586 Beta virt. eigenvalues -- 0.25120 0.25584 0.25806 0.26788 0.27545 Beta virt. eigenvalues -- 0.27735 0.28511 0.29653 0.30908 0.31658 Beta virt. eigenvalues -- 0.31975 0.33039 0.33701 0.34132 0.34879 Beta virt. eigenvalues -- 0.35006 0.35710 0.37449 0.37646 0.38457 Beta virt. eigenvalues -- 0.39416 0.39921 0.40272 0.41013 0.41653 Beta virt. eigenvalues -- 0.42313 0.43222 0.44665 0.44994 0.45598 Beta virt. eigenvalues -- 0.46966 0.47538 0.48245 0.48463 0.50178 Beta virt. eigenvalues -- 0.50857 0.51374 0.51766 0.53474 0.53626 Beta virt. eigenvalues -- 0.55189 0.56374 0.56944 0.58412 0.59314 Beta virt. eigenvalues -- 0.62078 0.62957 0.63651 0.66096 0.66154 Beta virt. eigenvalues -- 0.68005 0.69448 0.70679 0.70930 0.72041 Beta virt. eigenvalues -- 0.72561 0.73322 0.73778 0.74391 0.74660 Beta virt. eigenvalues -- 0.76863 0.77342 0.78462 0.79692 0.80951 Beta virt. eigenvalues -- 0.82073 0.83569 0.84528 0.86055 0.86235 Beta virt. eigenvalues -- 0.88644 0.88928 0.89829 0.90126 0.91071 Beta virt. eigenvalues -- 0.92625 0.92898 0.94332 0.94542 0.95446 Beta virt. eigenvalues -- 0.95884 0.97364 0.98283 0.99267 1.00230 Beta virt. eigenvalues -- 1.00529 1.01490 1.02603 1.03424 1.03587 Beta virt. eigenvalues -- 1.04938 1.06834 1.07781 1.08441 1.10381 Beta virt. eigenvalues -- 1.10930 1.11904 1.13143 1.13784 1.15424 Beta virt. eigenvalues -- 1.15709 1.17303 1.18611 1.20495 1.21789 Beta virt. eigenvalues -- 1.22921 1.23452 1.25390 1.26000 1.28497 Beta virt. eigenvalues -- 1.29291 1.31055 1.31601 1.32697 1.34525 Beta virt. eigenvalues -- 1.35082 1.35407 1.36514 1.38319 1.38787 Beta virt. eigenvalues -- 1.40985 1.41997 1.43127 1.44202 1.44354 Beta virt. eigenvalues -- 1.44766 1.46833 1.47682 1.48979 1.50236 Beta virt. eigenvalues -- 1.53103 1.53798 1.55472 1.56186 1.57093 Beta virt. eigenvalues -- 1.58028 1.59575 1.60596 1.62324 1.62455 Beta virt. eigenvalues -- 1.63516 1.65208 1.66178 1.68585 1.69639 Beta virt. eigenvalues -- 1.71860 1.74036 1.75941 1.77261 1.77812 Beta virt. eigenvalues -- 1.79553 1.80977 1.82128 1.83850 1.85335 Beta virt. eigenvalues -- 1.87650 1.91443 1.92149 1.93880 1.95741 Beta virt. eigenvalues -- 1.97757 1.99804 2.00987 2.02616 2.04283 Beta virt. eigenvalues -- 2.05164 2.07611 2.09333 2.11881 2.13985 Beta virt. eigenvalues -- 2.14800 2.17546 2.19407 2.21656 2.22525 Beta virt. eigenvalues -- 2.24742 2.25590 2.27535 2.29531 2.33722 Beta virt. eigenvalues -- 2.33921 2.35037 2.36212 2.36744 2.39654 Beta virt. eigenvalues -- 2.40283 2.42312 2.43090 2.45654 2.45962 Beta virt. eigenvalues -- 2.48489 2.50435 2.53069 2.54162 2.57875 Beta virt. eigenvalues -- 2.59421 2.60341 2.61139 2.63899 2.65903 Beta virt. eigenvalues -- 2.67464 2.69635 2.70738 2.71197 2.72861 Beta virt. eigenvalues -- 2.74004 2.79006 2.80060 2.80515 2.83325 Beta virt. eigenvalues -- 2.85713 2.87110 2.90649 2.91907 2.95440 Beta virt. eigenvalues -- 2.95653 2.98421 3.00053 3.03001 3.05224 Beta virt. eigenvalues -- 3.08792 3.11991 3.14408 3.16427 3.19037 Beta virt. eigenvalues -- 3.24435 3.25289 3.27557 3.32161 3.33515 Beta virt. eigenvalues -- 3.34602 3.38235 3.41793 3.44740 3.47364 Beta virt. eigenvalues -- 3.48345 3.49645 3.52858 3.54907 3.57680 Beta virt. eigenvalues -- 3.59645 3.61264 3.63335 3.64754 3.66551 Beta virt. eigenvalues -- 3.69677 3.72460 3.73851 3.76410 3.77704 Beta virt. eigenvalues -- 3.81085 3.82786 3.85147 3.88149 3.88890 Beta virt. eigenvalues -- 3.89545 3.92409 3.96464 3.97118 3.98123 Beta virt. eigenvalues -- 4.02682 4.04200 4.07014 4.08393 4.09489 Beta virt. eigenvalues -- 4.11478 4.13388 4.16570 4.19695 4.20544 Beta virt. eigenvalues -- 4.25198 4.27053 4.30582 4.33591 4.35587 Beta virt. eigenvalues -- 4.38672 4.39831 4.40448 4.44414 4.47485 Beta virt. eigenvalues -- 4.49377 4.53169 4.54848 4.56230 4.59724 Beta virt. eigenvalues -- 4.61527 4.63901 4.67343 4.74640 4.75689 Beta virt. eigenvalues -- 4.80444 4.84219 4.86632 4.88838 4.89482 Beta virt. eigenvalues -- 4.91787 4.92483 4.96798 5.03787 5.07021 Beta virt. eigenvalues -- 5.08223 5.10339 5.13475 5.16343 5.20234 Beta virt. eigenvalues -- 5.21885 5.22502 5.26914 5.32185 5.34737 Beta virt. eigenvalues -- 5.35742 5.39139 5.50424 5.59122 5.64114 Beta virt. eigenvalues -- 5.72895 5.78080 5.80202 5.83542 5.92331 Beta virt. eigenvalues -- 6.03587 6.10244 6.18220 6.23564 6.24267 Beta virt. eigenvalues -- 6.26276 6.29336 6.36388 6.38622 6.43625 Beta virt. eigenvalues -- 6.50504 6.51582 6.53314 6.54619 6.56978 Beta virt. eigenvalues -- 6.58245 6.61119 6.64338 6.72199 6.76642 Beta virt. eigenvalues -- 6.78177 6.82350 6.82952 6.84306 6.84961 Beta virt. eigenvalues -- 6.86086 6.89491 6.90327 6.93393 6.94188 Beta virt. eigenvalues -- 6.96436 6.98619 7.01368 7.02067 7.07512 Beta virt. eigenvalues -- 7.10633 7.14493 7.15809 7.19454 7.21357 Beta virt. eigenvalues -- 7.24330 7.31649 7.35513 7.38229 7.42852 Beta virt. eigenvalues -- 7.48530 7.50365 7.63590 7.81228 7.84496 Beta virt. eigenvalues -- 8.05106 8.10307 8.32095 14.28283 14.54921 Beta virt. eigenvalues -- 14.82128 14.99922 15.55428 16.96791 17.90806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031769 0.357866 -0.042770 0.000076 -0.044391 0.071700 2 H 0.357866 0.353712 -0.070803 -0.001733 -0.007900 -0.000498 3 C -0.042770 -0.070803 5.664211 0.458651 0.465533 -0.348398 4 H 0.000076 -0.001733 0.458651 0.389186 0.024948 -0.116183 5 H -0.044391 -0.007900 0.465533 0.024948 0.369158 -0.101970 6 C 0.071700 -0.000498 -0.348398 -0.116183 -0.101970 6.358752 7 O -0.005217 0.012504 -0.033340 0.005679 0.000669 0.173169 8 O -0.007626 0.040417 0.009704 -0.008727 -0.002442 0.004550 9 O -0.069667 -0.011796 0.002276 -0.009139 0.002407 0.006115 10 H 0.020020 -0.002228 -0.003070 0.000533 -0.000172 -0.002382 11 O 0.027476 -0.018730 -0.001892 -0.006973 -0.017994 0.013850 12 H 0.027949 0.000337 0.004196 -0.000762 0.001621 -0.000708 7 8 9 10 11 12 1 C -0.005217 -0.007626 -0.069667 0.020020 0.027476 0.027949 2 H 0.012504 0.040417 -0.011796 -0.002228 -0.018730 0.000337 3 C -0.033340 0.009704 0.002276 -0.003070 -0.001892 0.004196 4 H 0.005679 -0.008727 -0.009139 0.000533 -0.006973 -0.000762 5 H 0.000669 -0.002442 0.002407 -0.000172 -0.017994 0.001621 6 C 0.173169 0.004550 0.006115 -0.002382 0.013850 -0.000708 7 O 8.324132 0.002234 0.002160 0.000488 0.000785 -0.000336 8 O 0.002234 8.536521 -0.173857 0.033626 -0.044359 -0.000855 9 O 0.002160 -0.173857 8.319959 0.176353 0.012606 0.015244 10 H 0.000488 0.033626 0.176353 0.603547 -0.000460 -0.000859 11 O 0.000785 -0.044359 0.012606 -0.000460 8.366720 0.201139 12 H -0.000336 -0.000855 0.015244 -0.000859 0.201139 0.645049 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.100207 0.014412 -0.051744 -0.022380 -0.023664 0.045950 2 H 0.014412 0.004497 -0.022122 -0.003998 -0.006162 0.011460 3 C -0.051744 -0.022122 0.244942 0.035154 0.032738 -0.219169 4 H -0.022380 -0.003998 0.035154 0.012884 0.010124 -0.050238 5 H -0.023664 -0.006162 0.032738 0.010124 0.008091 -0.041110 6 C 0.045950 0.011460 -0.219169 -0.050238 -0.041110 1.174983 7 O 0.008617 0.004235 0.007399 0.002750 0.001766 -0.217496 8 O -0.000700 -0.000830 0.002371 -0.000672 0.000340 -0.000595 9 O -0.002117 -0.001039 0.002785 0.000546 0.000477 -0.000853 10 H 0.000273 0.000099 -0.000469 -0.000304 -0.000121 0.000877 11 O -0.005186 -0.001285 0.001174 -0.000176 0.000827 -0.000416 12 H -0.002565 -0.000352 0.001608 0.000959 0.000726 -0.000433 7 8 9 10 11 12 1 C 0.008617 -0.000700 -0.002117 0.000273 -0.005186 -0.002565 2 H 0.004235 -0.000830 -0.001039 0.000099 -0.001285 -0.000352 3 C 0.007399 0.002371 0.002785 -0.000469 0.001174 0.001608 4 H 0.002750 -0.000672 0.000546 -0.000304 -0.000176 0.000959 5 H 0.001766 0.000340 0.000477 -0.000121 0.000827 0.000726 6 C -0.217496 -0.000595 -0.000853 0.000877 -0.000416 -0.000433 7 O 0.418782 -0.000629 -0.000473 -0.000157 0.000686 -0.000206 8 O -0.000629 0.001242 -0.000422 0.000177 -0.000361 -0.000532 9 O -0.000473 -0.000422 0.001073 0.000116 0.000000 0.000326 10 H -0.000157 0.000177 0.000116 -0.000407 0.000003 -0.000020 11 O 0.000686 -0.000361 0.000000 0.000003 0.007158 0.003289 12 H -0.000206 -0.000532 0.000326 -0.000020 0.003289 0.000017 Mulliken charges and spin densities: 1 2 1 C 0.632814 0.061104 2 H 0.348853 -0.001087 3 C -0.104299 0.034664 4 H 0.264445 -0.015351 5 H 0.310534 -0.015966 6 C -0.057995 0.702959 7 O -0.482927 0.225274 8 O -0.389186 -0.000612 9 O -0.272661 0.000419 10 H 0.174604 0.000066 11 O -0.532168 0.005712 12 H 0.107986 0.002817 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.981667 0.060016 3 C 0.470680 0.003348 6 C -0.057995 0.702959 7 O -0.482927 0.225274 8 O -0.389186 -0.000612 9 O -0.098057 0.000486 11 O -0.424182 0.008529 Electronic spatial extent (au): = 753.8375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0859 Y= -0.3114 Z= 0.0624 Tot= 1.1314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5333 YY= -36.0095 ZZ= -39.7138 XY= 1.1637 XZ= -4.1939 YZ= 3.0889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7811 YY= 4.7427 ZZ= 1.0384 XY= 1.1637 XZ= -4.1939 YZ= 3.0889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0608 YYY= 23.5962 ZZZ= -4.3097 XYY= -0.3765 XXY= -6.4538 XXZ= -7.6678 XZZ= 6.6406 YZZ= -1.0764 YYZ= 2.1244 XYZ= 2.7284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -550.0985 YYYY= -208.3184 ZZZZ= -122.2538 XXXY= -13.6484 XXXZ= -14.7881 YYYX= 14.4059 YYYZ= 10.2091 ZZZX= 7.3687 ZZZY= 6.0286 XXYY= -134.1976 XXZZ= -114.6810 YYZZ= -60.5481 XXYZ= 10.8135 YYXZ= -0.6105 ZZXY= -3.3090 N-N= 3.095152543087D+02 E-N=-1.601723190408D+03 KE= 4.155508923452D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02403 27.01582 9.63992 9.01151 2 H(1) -0.00064 -2.85446 -1.01854 -0.95215 3 C(13) 0.12021 135.14400 48.22274 45.07919 4 H(1) -0.00151 -6.75414 -2.41004 -2.25294 5 H(1) -0.00216 -9.66926 -3.45023 -3.22532 6 C(13) 0.30106 338.44495 120.76557 112.89308 7 O(17) 0.05166 -31.31880 -11.17533 -10.44683 8 O(17) 0.00003 -0.01972 -0.00704 -0.00658 9 O(17) 0.00103 -0.62291 -0.22227 -0.20778 10 H(1) 0.00004 0.17605 0.06282 0.05872 11 O(17) 0.02895 -17.54810 -6.26160 -5.85342 12 H(1) 0.00199 8.91361 3.18060 2.97326 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000291 -0.027523 0.027232 2 Atom 0.001944 -0.006327 0.004383 3 Atom 0.150082 -0.053645 -0.096437 4 Atom 0.010969 -0.016512 0.005543 5 Atom -0.002831 0.018022 -0.015191 6 Atom 0.064700 -0.328899 0.264199 7 Atom 0.581744 -0.739097 0.157354 8 Atom 0.011672 -0.006033 -0.005639 9 Atom 0.001197 -0.000741 -0.000456 10 Atom 0.001349 0.001176 -0.002525 11 Atom 0.015404 -0.005055 -0.010349 12 Atom 0.002929 -0.001692 -0.001236 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005943 -0.036285 -0.010930 2 Atom -0.002889 -0.005133 0.002687 3 Atom -0.108295 0.037549 -0.013107 4 Atom -0.000560 0.019247 0.002752 5 Atom -0.014302 0.001348 -0.007801 6 Atom 0.044517 -0.506454 -0.034897 7 Atom -0.089111 -1.020879 0.014998 8 Atom 0.003432 -0.001034 -0.001150 9 Atom 0.003032 -0.000132 0.001899 10 Atom 0.003567 0.000145 0.000125 11 Atom -0.015009 -0.011605 0.007111 12 Atom -0.000848 -0.002059 -0.000226 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0298 -3.994 -1.425 -1.332 0.1388 0.9525 0.2710 1 C(13) Bbb -0.0246 -3.297 -1.176 -1.100 0.8151 -0.2653 0.5150 Bcc 0.0543 7.291 2.602 2.432 -0.5624 -0.1494 0.8132 Baa -0.0074 -3.926 -1.401 -1.310 0.2344 0.9649 -0.1184 2 H(1) Bbb -0.0020 -1.093 -0.390 -0.365 0.7557 -0.1043 0.6466 Bcc 0.0094 5.019 1.791 1.674 -0.6115 0.2410 0.7536 Baa -0.1040 -13.955 -4.979 -4.655 -0.3421 -0.5347 0.7727 3 C(13) Bbb -0.0982 -13.174 -4.701 -4.394 0.2326 0.7485 0.6210 Bcc 0.2022 27.128 9.680 9.049 0.9104 -0.3922 0.1317 Baa -0.0175 -9.337 -3.332 -3.114 0.2150 0.9323 -0.2909 4 H(1) Bbb -0.0102 -5.462 -1.949 -1.822 -0.6217 0.3604 0.6954 Bcc 0.0277 14.799 5.281 4.936 0.7532 0.0313 0.6571 Baa -0.0173 -9.227 -3.292 -3.078 0.1960 0.2865 0.9378 5 H(1) Bbb -0.0094 -5.001 -1.785 -1.668 0.8784 0.3738 -0.2977 Bcc 0.0267 14.228 5.077 4.746 -0.4359 0.8822 -0.1784 Baa -0.3575 -47.979 -17.120 -16.004 0.7119 -0.4293 0.5558 6 C(13) Bbb -0.3261 -43.760 -15.615 -14.597 0.3006 0.9015 0.3112 Bcc 0.6836 91.739 32.735 30.601 -0.6347 -0.0545 0.7709 Baa -0.7639 55.273 19.723 18.437 0.3034 0.8969 0.3216 7 O(17) Bbb -0.6513 47.124 16.815 15.719 0.5534 -0.4407 0.7068 Bcc 1.4151 -102.397 -36.538 -34.156 0.7757 -0.0365 -0.6300 Baa -0.0073 0.525 0.187 0.175 -0.1245 0.8438 0.5220 8 O(17) Bbb -0.0051 0.372 0.133 0.124 0.1549 -0.5031 0.8502 Bcc 0.0124 -0.897 -0.320 -0.299 0.9800 0.1868 -0.0681 Baa -0.0038 0.273 0.097 0.091 -0.4732 0.7563 -0.4518 9 O(17) Bbb 0.0001 -0.006 -0.002 -0.002 -0.4767 0.2115 0.8533 Bcc 0.0037 -0.267 -0.095 -0.089 0.7408 0.6192 0.2604 Baa -0.0025 -1.350 -0.482 -0.450 -0.0564 0.0207 0.9982 10 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 -0.6964 0.7156 -0.0542 Bcc 0.0048 2.580 0.921 0.861 0.7154 0.6982 0.0259 Baa -0.0154 1.116 0.398 0.372 0.1285 -0.4278 0.8947 11 O(17) Bbb -0.0127 0.920 0.328 0.307 0.5422 0.7857 0.2978 Bcc 0.0281 -2.036 -0.726 -0.679 0.8303 -0.4468 -0.3330 Baa -0.0025 -1.323 -0.472 -0.441 0.3653 0.5979 0.7135 12 H(1) Bbb -0.0014 -0.738 -0.263 -0.246 -0.1295 0.7917 -0.5971 Bcc 0.0039 2.061 0.736 0.688 0.9218 -0.1257 -0.3666 --------------------------------------------------------------------------------- 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 -0.002978133 -0.002587586 0.003701611 2 1 0.000327151 0.001418631 0.002808138 3 6 -0.001223128 -0.000258426 -0.000002830 4 1 0.000247083 -0.000992722 -0.003564090 5 1 0.000870332 -0.003810672 0.001340588 6 6 0.001908912 -0.018369375 -0.012908071 7 8 -0.006653596 0.019617925 0.014421694 8 8 0.000871262 0.009771756 0.013098165 9 8 0.006604576 -0.009130663 -0.015041769 10 1 -0.008062268 0.008285736 -0.002303559 11 8 -0.001924844 -0.011274717 -0.002675899 12 1 0.010012652 0.007330113 0.001126021 ------------------------------------------------------------------- Cartesian Forces: Max 0.019617925 RMS 0.007940269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025239558 RMS 0.005781308 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 --- 0.00343 0.00425 0.00595 0.01479 0.01651 Eigenvalues --- 0.04348 0.05463 0.05706 0.05722 0.09616 Eigenvalues --- 0.11782 0.14090 0.16000 0.16000 0.18984 Eigenvalues --- 0.20950 0.22032 0.25000 0.25000 0.29241 Eigenvalues --- 0.31056 0.33691 0.34008 0.34364 0.36252 Eigenvalues --- 0.43059 0.45115 0.52459 0.52928 1.10232 RFO step: Lambda=-3.00371146D-03 EMin= 3.42797807D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05523973 RMS(Int)= 0.00352788 Iteration 2 RMS(Cart)= 0.00315864 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07855 -0.00307 0.00000 -0.00904 -0.00904 2.06951 R2 2.89504 -0.00617 0.00000 -0.02088 -0.02088 2.87416 R3 2.67597 -0.00990 0.00000 -0.02284 -0.02284 2.65313 R4 2.65142 -0.00909 0.00000 -0.02003 -0.02003 2.63140 R5 2.06721 -0.00367 0.00000 -0.01060 -0.01060 2.05660 R6 2.07316 -0.00410 0.00000 -0.01195 -0.01195 2.06120 R7 2.85905 -0.00513 0.00000 -0.01635 -0.01635 2.84270 R8 2.24800 -0.02524 0.00000 -0.02283 -0.02283 2.22517 R9 2.76989 -0.01739 0.00000 -0.04757 -0.04757 2.72231 R10 1.84162 -0.01177 0.00000 -0.02230 -0.02230 1.81932 R11 1.83721 -0.01243 0.00000 -0.02336 -0.02336 1.81385 A1 1.94367 -0.00027 0.00000 -0.00206 -0.00205 1.94162 A2 1.74590 0.00087 0.00000 0.00825 0.00824 1.75415 A3 1.95533 0.00012 0.00000 0.00423 0.00423 1.95956 A4 2.00041 -0.00129 0.00000 -0.00816 -0.00818 1.99223 A5 1.85536 0.00037 0.00000 -0.00071 -0.00072 1.85464 A6 1.96544 0.00019 0.00000 -0.00111 -0.00114 1.96429 A7 1.92174 0.00044 0.00000 0.00227 0.00226 1.92400 A8 1.90554 0.00028 0.00000 0.00178 0.00177 1.90731 A9 2.00860 -0.00129 0.00000 -0.00716 -0.00717 2.00143 A10 1.85437 0.00016 0.00000 0.00566 0.00565 1.86002 A11 1.90080 0.00020 0.00000 -0.00151 -0.00151 1.89928 A12 1.86589 0.00031 0.00000 -0.00007 -0.00007 1.86582 A13 2.25279 -0.00087 0.00000 -0.00344 -0.00344 2.24935 A14 1.90291 -0.00297 0.00000 -0.01173 -0.01173 1.89118 A15 1.72424 -0.00043 0.00000 -0.00265 -0.00265 1.72159 A16 1.89287 -0.00144 0.00000 -0.00883 -0.00883 1.88404 D1 -3.02962 0.00031 0.00000 -0.00138 -0.00138 -3.03100 D2 1.22405 -0.00029 0.00000 -0.01054 -0.01055 1.21350 D3 -0.87360 -0.00004 0.00000 -0.00694 -0.00694 -0.88054 D4 -1.06363 0.00043 0.00000 0.00263 0.00263 -1.06100 D5 -3.09315 -0.00017 0.00000 -0.00653 -0.00653 -3.09969 D6 1.09239 0.00008 0.00000 -0.00292 -0.00293 1.08946 D7 1.11932 0.00009 0.00000 -0.00489 -0.00488 1.11444 D8 -0.91020 -0.00051 0.00000 -0.01405 -0.01405 -0.92424 D9 -3.00784 -0.00026 0.00000 -0.01045 -0.01044 -3.01828 D10 3.03475 -0.00044 0.00000 -0.00760 -0.00761 3.02714 D11 0.95418 -0.00006 0.00000 -0.00654 -0.00652 0.94766 D12 -1.16972 0.00028 0.00000 0.00160 0.00160 -1.16812 D13 1.11796 0.00030 0.00000 -0.00214 -0.00214 1.11583 D14 -3.03838 0.00028 0.00000 -0.00262 -0.00262 -3.04100 D15 -0.83414 -0.00096 0.00000 -0.01428 -0.01428 -0.84842 D16 0.12483 -0.00004 0.00000 -0.00307 -0.00307 0.12176 D17 2.29192 -0.00025 0.00000 -0.00650 -0.00649 2.28543 D18 -1.99448 0.00020 0.00000 -0.00069 -0.00069 -1.99517 D19 -2.37095 0.00120 0.00000 0.16489 0.16489 -2.20606 Item Value Threshold Converged? Maximum Force 0.025240 0.000002 NO RMS Force 0.005781 0.000001 NO Maximum Displacement 0.251093 0.000006 NO RMS Displacement 0.055427 0.000004 NO Predicted change in Energy=-1.553483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277478 1.051501 0.764019 2 1 0 0.311922 0.780605 -0.296524 3 6 0 1.420215 1.985423 1.131723 4 1 0 1.437003 2.154733 2.206649 5 1 0 1.254657 2.957835 0.666185 6 6 0 2.780518 1.516376 0.693011 7 8 0 3.061825 0.594390 0.016747 8 8 0 0.361067 -0.219010 1.355590 9 8 0 0.485358 -0.048648 2.780658 10 1 0 1.279926 -0.574020 2.920360 11 8 0 -0.896541 1.720676 1.099984 12 1 0 -1.630465 1.117538 0.962543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095136 0.000000 3 C 1.520942 2.172508 0.000000 4 H 2.154716 3.069188 1.088308 0.000000 5 H 2.144425 2.560447 1.090742 1.746783 0.000000 6 C 2.546834 2.759439 1.504293 2.122177 2.099232 7 O 2.918897 2.773948 2.423434 3.141718 3.045242 8 O 1.403974 1.931613 2.455899 2.741642 3.371369 9 O 2.306594 3.191675 2.780358 2.467793 3.755230 10 H 2.880457 3.622208 3.125645 2.824916 4.189981 11 O 1.392475 2.072282 2.332050 2.618881 2.519206 12 H 1.919379 2.339153 3.176238 3.468852 3.434887 6 7 8 9 10 6 C 0.000000 7 O 1.177508 0.000000 8 O 3.050299 3.122213 0.000000 9 O 3.474958 3.832869 1.440587 0.000000 10 H 3.403324 3.601571 1.849011 0.962742 0.000000 11 O 3.705149 4.255654 2.325789 2.804428 3.649165 12 H 4.437171 4.815163 2.430441 3.023613 3.894200 11 12 11 O 0.000000 12 H 0.959849 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 0.477610 -0.523660 -0.404328 2 1 0 0.073910 -0.835171 -1.373509 3 6 0 -0.530366 -0.751617 0.711595 4 1 0 -0.158211 -0.335535 1.645828 5 1 0 -0.651007 -1.823345 0.874578 6 6 0 -1.901093 -0.192944 0.443470 7 8 0 -2.321956 0.290461 -0.544315 8 8 0 0.751186 0.828750 -0.663725 9 8 0 1.156040 1.454317 0.569178 10 1 0 0.529742 2.185486 0.572831 11 8 0 1.617958 -1.241081 -0.052333 12 1 0 2.302827 -1.041679 -0.694596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0445707 2.0407962 1.6546022 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 313.1724451782 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 = 313.1675727777 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.04D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.001648 0.001156 -0.009622 Ang= -1.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 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) = -418.094778338 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 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 -0.000624914 -0.000156168 -0.000760677 2 1 0.000035342 0.000779677 -0.000546136 3 6 0.000720529 0.001118950 -0.000537001 4 1 -0.000172724 0.000359795 -0.000223254 5 1 0.000195991 0.000039945 0.000153680 6 6 0.000796586 -0.002453400 -0.002015589 7 8 -0.000086922 0.002065913 0.001582811 8 8 -0.001236016 0.003323665 0.005951781 9 8 0.001454490 -0.004655075 -0.005677360 10 1 -0.000355260 0.000500289 0.002650381 11 8 -0.000190539 -0.001794227 -0.000624770 12 1 -0.000536565 0.000870634 0.000046135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005951781 RMS 0.001956764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007476220 RMS 0.001592117 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= -1.50D-03 DEPred=-1.55D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5631D-01 Trust test= 9.68D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00460 0.00595 0.01481 0.01648 Eigenvalues --- 0.04403 0.05529 0.05698 0.05835 0.09526 Eigenvalues --- 0.11740 0.14058 0.15675 0.16143 0.18893 Eigenvalues --- 0.20906 0.22034 0.23942 0.25008 0.29734 Eigenvalues --- 0.31450 0.33701 0.34102 0.34467 0.34917 Eigenvalues --- 0.44185 0.46184 0.52620 0.53669 1.06084 RFO step: Lambda=-5.41265765D-04 EMin= 3.41855722D-03 Quartic linear search produced a step of -0.01884. Iteration 1 RMS(Cart)= 0.02714920 RMS(Int)= 0.00030923 Iteration 2 RMS(Cart)= 0.00046273 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06951 0.00034 0.00017 -0.00090 -0.00073 2.06877 R2 2.87416 0.00153 0.00039 0.00078 0.00118 2.87534 R3 2.65313 0.00197 0.00043 -0.00027 0.00016 2.65329 R4 2.63140 0.00003 0.00038 -0.00411 -0.00374 2.62766 R5 2.05660 -0.00017 0.00020 -0.00269 -0.00249 2.05411 R6 2.06120 -0.00006 0.00023 -0.00266 -0.00244 2.05877 R7 2.84270 0.00089 0.00031 -0.00060 -0.00030 2.84241 R8 2.22517 -0.00255 0.00043 -0.00703 -0.00660 2.21857 R9 2.72231 -0.00339 0.00090 -0.01908 -0.01818 2.70414 R10 1.81932 -0.00018 0.00042 -0.00499 -0.00457 1.81475 R11 1.81385 -0.00014 0.00044 -0.00513 -0.00469 1.80916 A1 1.94162 -0.00112 0.00004 -0.01069 -0.01064 1.93098 A2 1.75415 0.00017 -0.00016 0.00328 0.00315 1.75730 A3 1.95956 -0.00021 -0.00008 -0.00549 -0.00558 1.95398 A4 1.99223 0.00121 0.00015 0.00742 0.00756 1.99979 A5 1.85464 0.00063 0.00001 0.00454 0.00452 1.85916 A6 1.96429 -0.00077 0.00002 0.00010 0.00007 1.96436 A7 1.92400 -0.00002 -0.00004 0.00095 0.00091 1.92491 A8 1.90731 0.00008 -0.00003 0.00079 0.00076 1.90807 A9 2.00143 0.00035 0.00014 0.00070 0.00084 2.00227 A10 1.86002 -0.00019 -0.00011 -0.00202 -0.00213 1.85789 A11 1.89928 -0.00006 0.00003 0.00057 0.00060 1.89988 A12 1.86582 -0.00022 0.00000 -0.00128 -0.00127 1.86454 A13 2.24935 0.00118 0.00006 0.00392 0.00399 2.25334 A14 1.89118 0.00748 0.00022 0.02685 0.02707 1.91825 A15 1.72159 0.00493 0.00005 0.02961 0.02966 1.75125 A16 1.88404 0.00176 0.00017 0.00895 0.00911 1.89315 D1 -3.03100 -0.00045 0.00003 -0.02743 -0.02739 -3.05839 D2 1.21350 -0.00026 0.00020 -0.02599 -0.02578 1.18773 D3 -0.88054 -0.00028 0.00013 -0.02539 -0.02525 -0.90579 D4 -1.06100 -0.00023 -0.00005 -0.02573 -0.02580 -1.08681 D5 -3.09969 -0.00004 0.00012 -0.02429 -0.02419 -3.12388 D6 1.08946 -0.00006 0.00006 -0.02370 -0.02367 1.06579 D7 1.11444 0.00006 0.00009 -0.01729 -0.01719 1.09725 D8 -0.92424 0.00025 0.00026 -0.01585 -0.01558 -0.93982 D9 -3.01828 0.00023 0.00020 -0.01526 -0.01505 -3.03333 D10 3.02714 0.00008 0.00014 0.00709 0.00724 3.03438 D11 0.94766 0.00075 0.00012 0.01435 0.01446 0.96212 D12 -1.16812 -0.00041 -0.00003 0.00261 0.00257 -1.16555 D13 1.11583 0.00007 0.00004 -0.00594 -0.00590 1.10993 D14 -3.04100 -0.00102 0.00005 -0.01940 -0.01935 -3.06035 D15 -0.84842 0.00046 0.00027 -0.00668 -0.00641 -0.85483 D16 0.12176 -0.00006 0.00006 -0.00918 -0.00913 0.11264 D17 2.28543 0.00013 0.00012 -0.00698 -0.00685 2.27857 D18 -1.99517 -0.00023 0.00001 -0.00971 -0.00970 -2.00487 D19 -2.20606 -0.00032 -0.00311 -0.02976 -0.03287 -2.23892 Item Value Threshold Converged? Maximum Force 0.007476 0.000002 NO RMS Force 0.001592 0.000001 NO Maximum Displacement 0.103487 0.000006 NO RMS Displacement 0.027073 0.000004 NO Predicted change in Energy=-2.740249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277712 1.058185 0.770088 2 1 0 0.306809 0.792351 -0.291495 3 6 0 1.420289 2.000709 1.118403 4 1 0 1.436492 2.194317 2.187889 5 1 0 1.255176 2.962133 0.633316 6 6 0 2.781261 1.524728 0.689888 7 8 0 3.068347 0.588650 0.042080 8 8 0 0.368905 -0.212961 1.359375 9 8 0 0.491531 -0.084133 2.779246 10 1 0 1.266898 -0.628783 2.935397 11 8 0 -0.897666 1.719664 1.108344 12 1 0 -1.632791 1.122539 0.968414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094748 0.000000 3 C 1.521564 2.165128 0.000000 4 H 2.154930 3.064153 1.086990 0.000000 5 H 2.144565 2.542170 1.089452 1.743305 0.000000 6 C 2.547911 2.760870 1.504137 2.121499 2.097205 7 O 2.922003 2.789061 2.422494 3.137772 3.044761 8 O 1.404061 1.933877 2.462481 2.760645 3.375479 9 O 2.321061 3.198718 2.822686 2.536531 3.803670 10 H 2.917689 3.654343 3.199879 2.925307 4.265488 11 O 1.390498 2.066450 2.334953 2.615150 2.530635 12 H 1.921848 2.336331 3.180406 3.472222 3.440458 6 7 8 9 10 6 C 0.000000 7 O 1.174017 0.000000 8 O 3.047497 3.108832 0.000000 9 O 3.492379 3.818991 1.430967 0.000000 10 H 3.460233 3.619205 1.860953 0.960324 0.000000 11 O 3.707777 4.259739 2.324275 2.824086 3.679492 12 H 4.441080 4.821186 2.437867 3.041038 3.917186 11 12 11 O 0.000000 12 H 0.957365 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 0.480324 -0.527155 -0.401242 2 1 0 0.084521 -0.833719 -1.374808 3 6 0 -0.541692 -0.780680 0.697105 4 1 0 -0.177042 -0.397986 1.646906 5 1 0 -0.672550 -1.854425 0.826925 6 6 0 -1.905668 -0.204583 0.432326 7 8 0 -2.313616 0.317605 -0.536804 8 8 0 0.750980 0.828749 -0.645485 9 8 0 1.155474 1.471076 0.567556 10 1 0 0.557002 2.222092 0.572757 11 8 0 1.619946 -1.244288 -0.054157 12 1 0 2.308006 -1.046592 -0.689796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0083626 2.0496839 1.6434468 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 312.9656986721 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 = 312.9608506432 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 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004115 0.001209 0.000829 Ang= -0.50 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) = -418.094933590 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0054 = 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 -0.000141073 -0.000026933 0.000194769 2 1 0.000127986 -0.000726407 -0.000348235 3 6 -0.000128815 -0.000250545 0.000368989 4 1 0.000105248 0.000265148 0.001065592 5 1 -0.000197415 0.000717830 -0.000230619 6 6 -0.000233590 0.002435439 0.001769613 7 8 0.001228260 -0.002896568 -0.002045976 8 8 0.000114441 -0.001697917 0.000004257 9 8 -0.002013253 0.002540313 -0.000762087 10 1 0.001925884 -0.000954575 -0.000489338 11 8 0.000984724 0.001779504 0.000952395 12 1 -0.001772396 -0.001185289 -0.000479360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896568 RMS 0.001231849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003808215 RMS 0.001045652 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-04 DEPred=-2.74D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 8.4853D-01 2.8536D-01 Trust test= 5.67D-01 RLast= 9.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00465 0.00595 0.01505 0.01628 Eigenvalues --- 0.04393 0.05493 0.05705 0.05947 0.09557 Eigenvalues --- 0.11736 0.14059 0.15636 0.16176 0.19402 Eigenvalues --- 0.20940 0.22054 0.24251 0.27316 0.29585 Eigenvalues --- 0.31513 0.33721 0.34121 0.34670 0.36528 Eigenvalues --- 0.45188 0.46522 0.52659 0.55840 1.11692 RFO step: Lambda=-9.92975881D-05 EMin= 3.34350298D-03 Quartic linear search produced a step of -0.29962. Iteration 1 RMS(Cart)= 0.03066628 RMS(Int)= 0.00132501 Iteration 2 RMS(Cart)= 0.00119480 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06877 0.00052 0.00022 0.00103 0.00125 2.07002 R2 2.87534 0.00096 -0.00035 0.00358 0.00322 2.87856 R3 2.65329 -0.00042 -0.00005 0.00021 0.00016 2.65345 R4 2.62766 0.00106 0.00112 0.00053 0.00165 2.62931 R5 2.05411 0.00110 0.00075 0.00138 0.00212 2.05624 R6 2.05877 0.00077 0.00073 0.00080 0.00153 2.06030 R7 2.84241 0.00112 0.00009 0.00294 0.00302 2.84543 R8 2.21857 0.00374 0.00198 -0.00003 0.00194 2.22051 R9 2.70414 -0.00110 0.00545 -0.00920 -0.00376 2.70038 R10 1.81475 0.00202 0.00137 0.00124 0.00261 1.81736 R11 1.80916 0.00217 0.00141 0.00139 0.00280 1.81196 A1 1.93098 0.00063 0.00319 -0.00131 0.00187 1.93285 A2 1.75730 -0.00012 -0.00094 -0.00018 -0.00113 1.75617 A3 1.95398 0.00011 0.00167 0.00008 0.00175 1.95573 A4 1.99979 -0.00089 -0.00226 -0.00041 -0.00267 1.99712 A5 1.85916 -0.00028 -0.00135 0.00087 -0.00048 1.85868 A6 1.96436 0.00059 -0.00002 0.00082 0.00081 1.96517 A7 1.92491 0.00001 -0.00027 0.00037 0.00010 1.92501 A8 1.90807 -0.00011 -0.00023 0.00012 -0.00010 1.90797 A9 2.00227 0.00033 -0.00025 0.00188 0.00163 2.00390 A10 1.85789 -0.00004 0.00064 -0.00207 -0.00143 1.85646 A11 1.89988 -0.00021 -0.00018 -0.00059 -0.00077 1.89911 A12 1.86454 -0.00002 0.00038 -0.00003 0.00035 1.86489 A13 2.25334 0.00072 -0.00120 0.00405 0.00285 2.25619 A14 1.91825 -0.00381 -0.00811 0.00295 -0.00516 1.91309 A15 1.75125 -0.00142 -0.00889 0.00830 -0.00058 1.75066 A16 1.89315 0.00025 -0.00273 0.00578 0.00305 1.89620 D1 -3.05839 0.00018 0.00821 -0.01174 -0.00354 -3.06192 D2 1.18773 0.00028 0.00772 -0.00952 -0.00180 1.18593 D3 -0.90579 0.00015 0.00757 -0.01083 -0.00327 -0.90905 D4 -1.08681 -0.00010 0.00773 -0.01307 -0.00533 -1.09214 D5 -3.12388 0.00000 0.00725 -0.01084 -0.00359 -3.12747 D6 1.06579 -0.00012 0.00709 -0.01216 -0.00506 1.06073 D7 1.09725 -0.00015 0.00515 -0.01162 -0.00647 1.09078 D8 -0.93982 -0.00005 0.00467 -0.00939 -0.00473 -0.94455 D9 -3.03333 -0.00018 0.00451 -0.01071 -0.00620 -3.03953 D10 3.03438 -0.00037 -0.00217 -0.01290 -0.01508 3.01931 D11 0.96212 -0.00063 -0.00433 -0.01103 -0.01537 0.94675 D12 -1.16555 -0.00004 -0.00077 -0.01254 -0.01331 -1.17886 D13 1.10993 -0.00025 0.00177 -0.00964 -0.00787 1.10206 D14 -3.06035 0.00041 0.00580 -0.01064 -0.00485 -3.06520 D15 -0.85483 -0.00053 0.00192 -0.00997 -0.00805 -0.86288 D16 0.11264 0.00000 0.00273 -0.00343 -0.00069 0.11194 D17 2.27857 0.00009 0.00205 -0.00204 0.00001 2.27858 D18 -2.00487 -0.00007 0.00291 -0.00476 -0.00185 -2.00672 D19 -2.23892 0.00076 0.00985 0.09870 0.10854 -2.13038 Item Value Threshold Converged? Maximum Force 0.003808 0.000002 NO RMS Force 0.001046 0.000001 NO Maximum Displacement 0.131283 0.000006 NO RMS Displacement 0.030761 0.000004 NO Predicted change in Energy=-8.493830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268796 1.055377 0.768667 2 1 0 0.299351 0.793872 -0.294629 3 6 0 1.416979 1.989794 1.127680 4 1 0 1.427511 2.180533 2.198894 5 1 0 1.260828 2.954980 0.645282 6 6 0 2.779787 1.507011 0.707063 7 8 0 3.069850 0.571027 0.058581 8 8 0 0.353729 -0.219386 1.351240 9 8 0 0.493436 -0.091125 2.767577 10 1 0 1.322695 -0.559311 2.901759 11 8 0 -0.904147 1.721772 1.109309 12 1 0 -1.645853 1.132856 0.959520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095407 0.000000 3 C 1.523270 2.168476 0.000000 4 H 2.157347 3.068099 1.088114 0.000000 5 H 2.146589 2.545243 1.090264 1.743921 0.000000 6 C 2.552028 2.768487 1.505737 2.123168 2.099445 7 O 2.929969 2.801799 2.426490 3.141453 3.049592 8 O 1.404145 1.933528 2.461900 2.762451 3.376063 9 O 2.315291 3.193430 2.805782 2.521175 3.791013 10 H 2.875413 3.618734 3.107118 2.830504 4.176812 11 O 1.391372 2.068924 2.336621 2.614247 2.534411 12 H 1.925697 2.339150 3.184896 3.475520 3.444949 6 7 8 9 10 6 C 0.000000 7 O 1.175045 0.000000 8 O 3.046501 3.110149 0.000000 9 O 3.468019 3.796710 1.428979 0.000000 10 H 3.348058 3.523333 1.859719 0.961703 0.000000 11 O 3.712047 4.268594 2.325699 2.826604 3.657191 12 H 4.448597 4.833756 2.445471 3.056756 3.930394 11 12 11 O 0.000000 12 H 0.958847 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 0.495788 -0.522392 -0.402802 2 1 0 0.108127 -0.837041 -1.377806 3 6 0 -0.526624 -0.786402 0.695070 4 1 0 -0.167717 -0.398515 1.646238 5 1 0 -0.644666 -1.862213 0.826868 6 6 0 -1.898660 -0.226129 0.428879 7 8 0 -2.315393 0.291961 -0.539960 8 8 0 0.744606 0.837287 -0.649758 9 8 0 1.113832 1.486333 0.568598 10 1 0 0.435723 2.166800 0.613390 11 8 0 1.645826 -1.220460 -0.047798 12 1 0 2.334545 -1.020462 -0.684236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0149090 2.0530287 1.6482067 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 313.0933620332 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 = 313.0884535355 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.04D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000263 0.001544 -0.007992 Ang= -0.93 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) = -418.095012661 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000267480 0.000125346 -0.000803770 2 1 -0.000027213 -0.000063312 -0.000106832 3 6 -0.000261251 -0.000188522 -0.000068041 4 1 0.000032653 0.000123011 0.000256421 5 1 -0.000019570 0.000198721 -0.000094951 6 6 -0.000263701 0.001387174 0.000903497 7 8 0.000369225 -0.001305395 -0.000819260 8 8 0.000024744 -0.000489073 0.000433748 9 8 -0.000593086 0.000445743 -0.000130500 10 1 0.000740021 -0.000592683 0.000193637 11 8 0.000578121 0.000795032 0.000566519 12 1 -0.000312464 -0.000436042 -0.000330469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387174 RMS 0.000525104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582879 RMS 0.000351787 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.91D-05 DEPred=-8.49D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4075D-01 Trust test= 9.31D-01 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00579 0.00719 0.01351 0.01618 Eigenvalues --- 0.04380 0.05548 0.05688 0.05908 0.09549 Eigenvalues --- 0.11728 0.14046 0.15971 0.16378 0.19341 Eigenvalues --- 0.21251 0.21934 0.24452 0.27388 0.29624 Eigenvalues --- 0.31575 0.33721 0.34056 0.34422 0.35871 Eigenvalues --- 0.45538 0.47319 0.52619 0.53385 1.09435 RFO step: Lambda=-2.65027368D-05 EMin= 3.12986688D-03 Quartic linear search produced a step of -0.07818. Iteration 1 RMS(Cart)= 0.01208441 RMS(Int)= 0.00012635 Iteration 2 RMS(Cart)= 0.00011905 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07002 0.00012 -0.00010 0.00050 0.00041 2.07043 R2 2.87856 0.00007 -0.00025 0.00073 0.00048 2.87904 R3 2.65345 0.00079 -0.00001 0.00126 0.00124 2.65469 R4 2.62931 0.00001 -0.00013 0.00018 0.00005 2.62937 R5 2.05624 0.00027 -0.00017 0.00112 0.00095 2.05719 R6 2.06030 0.00022 -0.00012 0.00081 0.00069 2.06099 R7 2.84543 0.00005 -0.00024 0.00070 0.00046 2.84589 R8 2.22051 0.00158 -0.00015 0.00146 0.00131 2.22183 R9 2.70038 0.00006 0.00029 -0.00146 -0.00116 2.69922 R10 1.81736 0.00095 -0.00020 0.00196 0.00175 1.81911 R11 1.81196 0.00056 -0.00022 0.00135 0.00113 1.81309 A1 1.93285 0.00018 -0.00015 0.00182 0.00167 1.93452 A2 1.75617 -0.00009 0.00009 0.00039 0.00048 1.75665 A3 1.95573 0.00016 -0.00014 0.00143 0.00129 1.95702 A4 1.99712 0.00015 0.00021 -0.00070 -0.00049 1.99663 A5 1.85868 -0.00056 0.00004 -0.00307 -0.00303 1.85565 A6 1.96517 0.00023 -0.00006 0.00054 0.00048 1.96565 A7 1.92501 0.00003 -0.00001 0.00036 0.00035 1.92536 A8 1.90797 -0.00007 0.00001 -0.00027 -0.00027 1.90770 A9 2.00390 0.00022 -0.00013 0.00127 0.00114 2.00504 A10 1.85646 -0.00002 0.00011 -0.00077 -0.00065 1.85580 A11 1.89911 -0.00014 0.00006 -0.00088 -0.00082 1.89829 A12 1.86489 -0.00004 -0.00003 0.00014 0.00011 1.86500 A13 2.25619 -0.00006 -0.00022 0.00049 0.00026 2.25646 A14 1.91309 0.00043 0.00040 -0.00040 0.00000 1.91310 A15 1.75066 0.00007 0.00005 -0.00010 -0.00006 1.75060 A16 1.89620 -0.00039 -0.00024 -0.00150 -0.00174 1.89446 D1 -3.06192 -0.00010 0.00028 -0.01115 -0.01087 -3.07280 D2 1.18593 -0.00006 0.00014 -0.01027 -0.01013 1.17580 D3 -0.90905 -0.00010 0.00026 -0.01109 -0.01084 -0.91989 D4 -1.09214 -0.00001 0.00042 -0.00990 -0.00948 -1.10162 D5 -3.12747 0.00003 0.00028 -0.00902 -0.00874 -3.13621 D6 1.06073 -0.00001 0.00040 -0.00984 -0.00945 1.05129 D7 1.09078 -0.00004 0.00051 -0.01202 -0.01151 1.07927 D8 -0.94455 0.00000 0.00037 -0.01113 -0.01076 -0.95531 D9 -3.03953 -0.00004 0.00048 -0.01196 -0.01147 -3.05101 D10 3.01931 -0.00012 0.00118 -0.01112 -0.00995 3.00936 D11 0.94675 -0.00035 0.00120 -0.01321 -0.01201 0.93474 D12 -1.17886 0.00011 0.00104 -0.00898 -0.00794 -1.18680 D13 1.10206 -0.00005 0.00062 -0.00730 -0.00668 1.09537 D14 -3.06520 -0.00010 0.00038 -0.00622 -0.00584 -3.07104 D15 -0.86288 -0.00017 0.00063 -0.00900 -0.00837 -0.87125 D16 0.11194 -0.00006 0.00005 -0.00594 -0.00589 0.10606 D17 2.27858 0.00003 0.00000 -0.00524 -0.00525 2.27334 D18 -2.00672 -0.00008 0.00014 -0.00650 -0.00635 -2.01307 D19 -2.13038 -0.00029 -0.00849 -0.01734 -0.02583 -2.15621 Item Value Threshold Converged? Maximum Force 0.001583 0.000002 NO RMS Force 0.000352 0.000001 NO Maximum Displacement 0.039545 0.000006 NO RMS Displacement 0.012047 0.000004 NO Predicted change in Energy=-1.398470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265709 1.057118 0.767562 2 1 0 0.292758 0.795205 -0.295951 3 6 0 1.413697 1.992919 1.124672 4 1 0 1.420008 2.192089 2.194897 5 1 0 1.260281 2.955084 0.634601 6 6 0 2.778653 1.506573 0.714380 7 8 0 3.072423 0.562293 0.078456 8 8 0 0.353248 -0.217722 1.351163 9 8 0 0.510926 -0.088038 2.764861 10 1 0 1.328259 -0.580237 2.892793 11 8 0 -0.905036 1.724803 1.113315 12 1 0 -1.647966 1.137314 0.960196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095622 0.000000 3 C 1.523525 2.170067 0.000000 4 H 2.158205 3.070227 1.088618 0.000000 5 H 2.146888 2.543050 1.090627 1.744190 0.000000 6 C 2.553375 2.776056 1.505981 2.123153 2.100001 7 O 2.932126 2.814421 2.427474 3.141024 3.052639 8 O 1.404803 1.934597 2.462273 2.767138 3.376814 9 O 2.315322 3.193162 2.799214 2.519974 3.789477 10 H 2.885576 3.623836 3.123249 2.860292 4.195539 11 O 1.391400 2.069998 2.334210 2.606531 2.536011 12 H 1.925017 2.336954 3.183220 3.471238 3.445025 6 7 8 9 10 6 C 0.000000 7 O 1.175740 0.000000 8 O 3.043235 3.101954 0.000000 9 O 3.448166 3.768418 1.428364 0.000000 10 H 3.347223 3.502567 1.859754 0.962632 0.000000 11 O 3.711649 4.271129 2.326641 2.831774 3.669790 12 H 4.448790 4.836340 2.448231 3.069058 3.942439 11 12 11 O 0.000000 12 H 0.959444 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 0.505490 -0.520660 -0.406010 2 1 0 0.127341 -0.838088 -1.384086 3 6 0 -0.517816 -0.800255 0.687515 4 1 0 -0.163050 -0.419102 1.643524 5 1 0 -0.629576 -1.878251 0.809596 6 6 0 -1.893114 -0.245571 0.425105 7 8 0 -2.310919 0.284228 -0.537764 8 8 0 0.738222 0.843446 -0.647925 9 8 0 1.079030 1.496102 0.576050 10 1 0 0.404408 2.182415 0.598838 11 8 0 1.661627 -1.204878 -0.043815 12 1 0 2.349842 -0.999241 -0.679903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0056755 2.0631223 1.6518343 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 313.1704050204 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 = 313.1654999548 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001711 0.001241 -0.005030 Ang= -0.63 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) = -418.095029311 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.000341541 0.000107512 -0.000130719 2 1 -0.000093750 0.000024283 0.000087904 3 6 0.000104400 -0.000012326 -0.000208881 4 1 0.000002743 -0.000077274 -0.000092195 5 1 0.000006532 -0.000033076 -0.000036693 6 6 -0.000154784 0.000465391 0.000298679 7 8 0.000037115 -0.000298031 -0.000124988 8 8 -0.000121030 -0.000167576 -0.000289957 9 8 0.000028993 -0.000036888 0.000515477 10 1 -0.000013833 0.000007572 -0.000098119 11 8 -0.000130315 -0.000030749 0.000221534 12 1 -0.000007612 0.000051163 -0.000142042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515477 RMS 0.000179821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410718 RMS 0.000128125 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= -1.67D-05 DEPred=-1.40D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 8.4853D-01 1.4164D-01 Trust test= 1.19D+00 RLast= 4.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00565 0.00760 0.01219 0.01622 Eigenvalues --- 0.04376 0.05566 0.05702 0.06078 0.09598 Eigenvalues --- 0.11776 0.14044 0.16090 0.16688 0.19969 Eigenvalues --- 0.20494 0.22023 0.24648 0.27767 0.29698 Eigenvalues --- 0.31868 0.33765 0.34134 0.35014 0.38179 Eigenvalues --- 0.45772 0.46986 0.52926 0.56424 1.08588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.81856193D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22438 -0.22438 Iteration 1 RMS(Cart)= 0.01541234 RMS(Int)= 0.00008507 Iteration 2 RMS(Cart)= 0.00010614 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07043 -0.00009 0.00009 -0.00020 -0.00011 2.07032 R2 2.87904 -0.00001 0.00011 0.00030 0.00041 2.87945 R3 2.65469 0.00023 0.00028 0.00081 0.00109 2.65578 R4 2.62937 0.00015 0.00001 0.00040 0.00042 2.62978 R5 2.05719 -0.00010 0.00021 -0.00006 0.00015 2.05734 R6 2.06099 -0.00001 0.00015 0.00014 0.00029 2.06128 R7 2.84589 -0.00021 0.00010 -0.00053 -0.00042 2.84547 R8 2.22183 0.00032 0.00029 0.00058 0.00088 2.22271 R9 2.69922 0.00041 -0.00026 0.00006 -0.00020 2.69902 R10 1.81911 -0.00003 0.00039 0.00036 0.00076 1.81987 R11 1.81309 0.00000 0.00025 0.00030 0.00056 1.81364 A1 1.93452 -0.00002 0.00038 0.00035 0.00072 1.93525 A2 1.75665 -0.00006 0.00011 -0.00019 -0.00009 1.75656 A3 1.95702 0.00000 0.00029 -0.00048 -0.00019 1.95684 A4 1.99663 0.00024 -0.00011 0.00154 0.00143 1.99806 A5 1.85565 -0.00006 -0.00068 -0.00086 -0.00154 1.85411 A6 1.96565 -0.00010 0.00011 -0.00030 -0.00020 1.96545 A7 1.92536 -0.00008 0.00008 -0.00067 -0.00059 1.92477 A8 1.90770 -0.00008 -0.00006 -0.00021 -0.00027 1.90743 A9 2.00504 0.00024 0.00026 0.00177 0.00203 2.00707 A10 1.85580 0.00006 -0.00015 0.00016 0.00001 1.85581 A11 1.89829 -0.00012 -0.00018 -0.00147 -0.00165 1.89664 A12 1.86500 -0.00004 0.00002 0.00034 0.00036 1.86536 A13 2.25646 -0.00010 0.00006 -0.00009 -0.00003 2.25643 A14 1.91310 0.00028 0.00000 0.00131 0.00131 1.91440 A15 1.75060 -0.00017 -0.00001 -0.00086 -0.00087 1.74973 A16 1.89446 -0.00001 -0.00039 0.00006 -0.00033 1.89414 D1 -3.07280 -0.00006 -0.00244 -0.01462 -0.01706 -3.08986 D2 1.17580 -0.00004 -0.00227 -0.01430 -0.01658 1.15923 D3 -0.91989 -0.00009 -0.00243 -0.01578 -0.01821 -0.93810 D4 -1.10162 0.00000 -0.00213 -0.01370 -0.01583 -1.11745 D5 -3.13621 0.00001 -0.00196 -0.01338 -0.01534 3.13163 D6 1.05129 -0.00004 -0.00212 -0.01486 -0.01698 1.03431 D7 1.07927 -0.00001 -0.00258 -0.01370 -0.01629 1.06299 D8 -0.95531 0.00000 -0.00242 -0.01339 -0.01580 -0.97111 D9 -3.05101 -0.00005 -0.00257 -0.01486 -0.01744 -3.06844 D10 3.00936 0.00003 -0.00223 -0.00441 -0.00665 3.00271 D11 0.93474 -0.00002 -0.00269 -0.00543 -0.00812 0.92662 D12 -1.18680 -0.00005 -0.00178 -0.00522 -0.00700 -1.19380 D13 1.09537 -0.00011 -0.00150 -0.00943 -0.01093 1.08445 D14 -3.07104 -0.00017 -0.00131 -0.00984 -0.01115 -3.08219 D15 -0.87125 0.00002 -0.00188 -0.00871 -0.01059 -0.88184 D16 0.10606 -0.00002 -0.00132 -0.00841 -0.00973 0.09633 D17 2.27334 -0.00004 -0.00118 -0.00916 -0.01034 2.26300 D18 -2.01307 -0.00005 -0.00143 -0.00952 -0.01094 -2.02401 D19 -2.15621 0.00002 -0.00579 0.01541 0.00962 -2.14659 Item Value Threshold Converged? Maximum Force 0.000411 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.057608 0.000006 NO RMS Displacement 0.015423 0.000004 NO Predicted change in Energy=-5.719301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261435 1.059313 0.767394 2 1 0 0.282601 0.800548 -0.296962 3 6 0 1.410416 1.995303 1.121725 4 1 0 1.411145 2.204282 2.190178 5 1 0 1.261874 2.953395 0.621921 6 6 0 2.777289 1.503049 0.725938 7 8 0 3.074669 0.546838 0.108941 8 8 0 0.350884 -0.217908 1.346869 9 8 0 0.525086 -0.094426 2.759077 10 1 0 1.347048 -0.582954 2.873751 11 8 0 -0.907296 1.726751 1.121230 12 1 0 -1.652189 1.143208 0.960883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095564 0.000000 3 C 1.523740 2.170733 0.000000 4 H 2.158032 3.070822 1.088699 0.000000 5 H 2.146995 2.537336 1.090783 1.744385 0.000000 6 C 2.555023 2.786271 1.505757 2.121810 2.100192 7 O 2.934361 2.832803 2.427657 3.137830 3.056287 8 O 1.405378 1.934967 2.464062 2.775306 3.378256 9 O 2.316771 3.193612 2.798518 2.528400 3.794668 10 H 2.883112 3.619468 3.117855 2.870551 4.193298 11 O 1.391620 2.070018 2.333219 2.597278 2.541509 12 H 1.925210 2.333025 3.183000 3.467140 3.447236 6 7 8 9 10 6 C 0.000000 7 O 1.176205 0.000000 8 O 3.038863 3.088091 0.000000 9 O 3.428994 3.732936 1.428259 0.000000 10 H 3.318146 3.450402 1.859292 0.963032 0.000000 11 O 3.712475 4.274689 2.327150 2.837419 3.672619 12 H 4.450277 4.839902 2.452331 3.083143 3.954001 11 12 11 O 0.000000 12 H 0.959739 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 0.518010 -0.517799 -0.408926 2 1 0 0.154570 -0.838990 -1.391275 3 6 0 -0.508385 -0.821041 0.675667 4 1 0 -0.160296 -0.451228 1.638650 5 1 0 -0.612196 -1.901707 0.781459 6 6 0 -1.886889 -0.272551 0.418392 7 8 0 -2.303742 0.277525 -0.534030 8 8 0 0.728504 0.851519 -0.645033 9 8 0 1.037818 1.509750 0.584187 10 1 0 0.343758 2.177164 0.600601 11 8 0 1.683307 -1.182204 -0.038447 12 1 0 2.370637 -0.969608 -0.673647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9974504 2.0754758 1.6555046 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 313.2770132963 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 = 313.2720937479 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002957 0.001755 -0.006563 Ang= -0.85 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) = -418.095037410 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 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 0.000264079 -0.000109337 0.000218766 2 1 -0.000057567 0.000027327 0.000072334 3 6 0.000117743 0.000020988 -0.000206363 4 1 -0.000020427 -0.000086050 -0.000079822 5 1 -0.000018891 -0.000130335 0.000058364 6 6 -0.000044723 -0.000296699 -0.000207068 7 8 -0.000100880 0.000378562 0.000309141 8 8 -0.000126391 0.000187136 -0.000487576 9 8 0.000381185 -0.000119154 0.000361847 10 1 -0.000316118 0.000186364 -0.000036917 11 8 -0.000292714 -0.000310728 0.000011422 12 1 0.000214705 0.000251926 -0.000014127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487576 RMS 0.000212129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494414 RMS 0.000137214 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= -8.10D-06 DEPred=-5.72D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 8.4853D-01 1.7590D-01 Trust test= 1.42D+00 RLast= 5.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00541 0.00763 0.01133 0.01611 Eigenvalues --- 0.04339 0.05553 0.05696 0.06104 0.09593 Eigenvalues --- 0.11833 0.14042 0.16437 0.16957 0.20037 Eigenvalues --- 0.20319 0.21981 0.24795 0.28500 0.29695 Eigenvalues --- 0.31614 0.33777 0.34213 0.34764 0.38625 Eigenvalues --- 0.45709 0.49184 0.52978 0.62022 1.20467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.25194558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49992 -0.45395 -0.04597 Iteration 1 RMS(Cart)= 0.01509718 RMS(Int)= 0.00008780 Iteration 2 RMS(Cart)= 0.00010506 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07032 -0.00008 -0.00004 -0.00015 -0.00019 2.07013 R2 2.87945 -0.00015 0.00023 -0.00041 -0.00018 2.87927 R3 2.65578 -0.00030 0.00060 -0.00086 -0.00026 2.65552 R4 2.62978 0.00004 0.00021 0.00008 0.00029 2.63007 R5 2.05734 -0.00009 0.00012 -0.00008 0.00004 2.05738 R6 2.06128 -0.00014 0.00018 -0.00040 -0.00022 2.06106 R7 2.84547 -0.00019 -0.00019 -0.00048 -0.00067 2.84480 R8 2.22271 -0.00049 0.00050 -0.00047 0.00003 2.22274 R9 2.69902 0.00033 -0.00015 0.00014 -0.00001 2.69900 R10 1.81987 -0.00037 0.00046 -0.00060 -0.00014 1.81973 R11 1.81364 -0.00032 0.00033 -0.00058 -0.00025 1.81340 A1 1.93525 -0.00001 0.00044 0.00029 0.00073 1.93598 A2 1.75656 0.00000 -0.00002 0.00014 0.00012 1.75668 A3 1.95684 -0.00003 -0.00003 -0.00039 -0.00042 1.95642 A4 1.99806 0.00005 0.00069 0.00021 0.00090 1.99896 A5 1.85411 0.00004 -0.00091 -0.00018 -0.00109 1.85302 A6 1.96545 -0.00005 -0.00008 -0.00007 -0.00015 1.96531 A7 1.92477 -0.00008 -0.00028 -0.00089 -0.00116 1.92361 A8 1.90743 -0.00007 -0.00015 -0.00027 -0.00042 1.90701 A9 2.00707 0.00015 0.00107 0.00113 0.00220 2.00927 A10 1.85581 0.00005 -0.00002 0.00005 0.00002 1.85584 A11 1.89664 -0.00006 -0.00086 -0.00085 -0.00171 1.89493 A12 1.86536 0.00001 0.00019 0.00080 0.00099 1.86635 A13 2.25643 0.00005 0.00000 0.00066 0.00066 2.25708 A14 1.91440 -0.00010 0.00065 -0.00060 0.00005 1.91445 A15 1.74973 0.00001 -0.00044 0.00077 0.00033 1.75007 A16 1.89414 0.00007 -0.00024 0.00072 0.00048 1.89461 D1 -3.08986 -0.00003 -0.00903 -0.00664 -0.01567 -3.10553 D2 1.15923 0.00000 -0.00875 -0.00603 -0.01478 1.14444 D3 -0.93810 -0.00006 -0.00960 -0.00764 -0.01724 -0.95534 D4 -1.11745 0.00000 -0.00835 -0.00614 -0.01449 -1.13194 D5 3.13163 0.00002 -0.00807 -0.00553 -0.01360 3.11803 D6 1.03431 -0.00003 -0.00892 -0.00713 -0.01606 1.01825 D7 1.06299 0.00000 -0.00867 -0.00623 -0.01490 1.04809 D8 -0.97111 0.00002 -0.00839 -0.00562 -0.01401 -0.98512 D9 -3.06844 -0.00003 -0.00924 -0.00722 -0.01647 -3.08491 D10 3.00271 0.00001 -0.00378 -0.00412 -0.00790 2.99481 D11 0.92662 -0.00001 -0.00461 -0.00466 -0.00927 0.91735 D12 -1.19380 -0.00006 -0.00387 -0.00452 -0.00839 -1.20219 D13 1.08445 -0.00007 -0.00577 -0.00560 -0.01137 1.07308 D14 -3.08219 -0.00007 -0.00584 -0.00558 -0.01142 -3.09362 D15 -0.88184 -0.00001 -0.00568 -0.00549 -0.01117 -0.89300 D16 0.09633 -0.00001 -0.00513 -0.00743 -0.01256 0.08377 D17 2.26300 -0.00006 -0.00541 -0.00845 -0.01386 2.24914 D18 -2.02401 -0.00003 -0.00576 -0.00840 -0.01417 -2.03818 D19 -2.14659 -0.00001 0.00362 -0.00107 0.00255 -2.14403 Item Value Threshold Converged? Maximum Force 0.000494 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.058933 0.000006 NO RMS Displacement 0.015110 0.000004 NO Predicted change in Energy=-3.270335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257210 1.061423 0.767122 2 1 0 0.272419 0.805723 -0.297973 3 6 0 1.407083 1.997271 1.118506 4 1 0 1.402646 2.214656 2.185292 5 1 0 1.262505 2.951493 0.610464 6 6 0 2.775566 1.499916 0.736239 7 8 0 3.077116 0.531816 0.140127 8 8 0 0.348991 -0.217313 1.342538 9 8 0 0.541475 -0.097770 2.752702 10 1 0 1.364101 -0.587601 2.855848 11 8 0 -0.909638 1.728275 1.128791 12 1 0 -1.656514 1.149511 0.961289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095464 0.000000 3 C 1.523643 2.171097 0.000000 4 H 2.157122 3.070686 1.088719 0.000000 5 H 2.146514 2.531769 1.090664 1.744321 0.000000 6 C 2.556432 2.795934 1.505403 2.120264 2.100536 7 O 2.936916 2.851891 2.427714 3.133448 3.060860 8 O 1.405238 1.934876 2.464576 2.781168 3.378132 9 O 2.316693 3.193010 2.794472 2.531972 3.795665 10 H 2.882232 3.616588 3.114766 2.881626 4.192524 11 O 1.391773 2.069787 2.332308 2.588323 2.546199 12 H 1.925565 2.329101 3.182615 3.462828 3.448316 6 7 8 9 10 6 C 0.000000 7 O 1.176222 0.000000 8 O 3.033932 3.074029 0.000000 9 O 3.407329 3.694780 1.428252 0.000000 10 H 3.292826 3.400390 1.859480 0.962957 0.000000 11 O 3.713082 4.278221 2.327047 2.842052 3.676397 12 H 4.451602 4.843873 2.456747 3.097746 3.966236 11 12 11 O 0.000000 12 H 0.959609 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 0.531517 -0.514031 -0.411625 2 1 0 0.183440 -0.839798 -1.397910 3 6 0 -0.497186 -0.840903 0.663742 4 1 0 -0.156200 -0.479996 1.632651 5 1 0 -0.590391 -1.923716 0.755265 6 6 0 -1.879715 -0.301632 0.410684 7 8 0 -2.296765 0.268478 -0.529817 8 8 0 0.717800 0.859523 -0.642587 9 8 0 0.992632 1.522236 0.592395 10 1 0 0.283555 2.173735 0.599164 11 8 0 1.706257 -1.156865 -0.032437 12 1 0 2.392513 -0.937802 -0.666403 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9938992 2.0882681 1.6600813 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 313.4630805067 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 = 313.4581491491 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.002786 0.001818 -0.007163 Ang= -0.91 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) = -418.095042121 A.U. after 13 cycles NFock= 13 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 0.000137954 -0.000263029 0.000279985 2 1 -0.000031565 0.000038892 0.000000559 3 6 0.000088171 0.000093076 -0.000163828 4 1 0.000011014 -0.000048782 -0.000045768 5 1 -0.000017221 -0.000077917 0.000071063 6 6 -0.000035991 -0.000358985 -0.000238969 7 8 -0.000072895 0.000370447 0.000284712 8 8 -0.000004574 0.000210054 -0.000372950 9 8 0.000172162 -0.000076877 0.000330259 10 1 -0.000206331 0.000123787 -0.000103691 11 8 -0.000202358 -0.000167685 -0.000068278 12 1 0.000161635 0.000157020 0.000026907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372950 RMS 0.000179585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466574 RMS 0.000109712 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= -4.71D-06 DEPred=-3.27D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 8.4853D-01 1.7178D-01 Trust test= 1.44D+00 RLast= 5.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00521 0.00751 0.01221 0.01616 Eigenvalues --- 0.04294 0.05547 0.05706 0.06228 0.09613 Eigenvalues --- 0.11817 0.14038 0.16563 0.17418 0.20027 Eigenvalues --- 0.20278 0.22032 0.24998 0.28847 0.29787 Eigenvalues --- 0.31643 0.33815 0.34133 0.34660 0.38558 Eigenvalues --- 0.46113 0.49422 0.53050 0.55744 1.13515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.81295047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56453 -0.48517 -0.22131 0.14196 Iteration 1 RMS(Cart)= 0.00991661 RMS(Int)= 0.00004869 Iteration 2 RMS(Cart)= 0.00005307 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07013 -0.00001 -0.00017 0.00016 -0.00002 2.07011 R2 2.87927 -0.00006 -0.00014 0.00000 -0.00014 2.87913 R3 2.65552 -0.00030 -0.00024 -0.00053 -0.00077 2.65475 R4 2.63007 0.00002 0.00019 0.00002 0.00021 2.63028 R5 2.05738 -0.00005 -0.00010 0.00010 0.00000 2.05738 R6 2.06106 -0.00010 -0.00020 -0.00013 -0.00034 2.06072 R7 2.84480 -0.00011 -0.00048 -0.00016 -0.00063 2.84416 R8 2.22274 -0.00047 -0.00010 -0.00021 -0.00031 2.22243 R9 2.69900 0.00022 0.00014 0.00030 0.00044 2.69945 R10 1.81973 -0.00025 -0.00027 -0.00007 -0.00033 1.81939 R11 1.81340 -0.00023 -0.00025 -0.00017 -0.00043 1.81297 A1 1.93598 -0.00003 0.00023 -0.00023 0.00000 1.93597 A2 1.75668 0.00000 -0.00001 0.00018 0.00017 1.75685 A3 1.95642 -0.00003 -0.00043 -0.00033 -0.00077 1.95565 A4 1.99896 0.00006 0.00069 0.00035 0.00104 2.00000 A5 1.85302 0.00002 -0.00031 -0.00040 -0.00071 1.85231 A6 1.96531 -0.00002 -0.00017 0.00046 0.00029 1.96560 A7 1.92361 -0.00001 -0.00075 -0.00001 -0.00076 1.92285 A8 1.90701 -0.00003 -0.00022 0.00007 -0.00015 1.90686 A9 2.00927 0.00003 0.00124 0.00009 0.00133 2.01061 A10 1.85584 0.00001 0.00011 -0.00021 -0.00011 1.85573 A11 1.89493 -0.00004 -0.00098 -0.00056 -0.00154 1.89339 A12 1.86635 0.00003 0.00057 0.00060 0.00117 1.86752 A13 2.25708 0.00010 0.00033 0.00060 0.00093 2.25801 A14 1.91445 0.00000 0.00013 0.00011 0.00024 1.91469 A15 1.75007 -0.00014 0.00013 -0.00118 -0.00105 1.74902 A16 1.89461 0.00004 0.00049 -0.00020 0.00029 1.89490 D1 -3.10553 -0.00001 -0.00866 -0.00113 -0.00979 -3.11532 D2 1.14444 0.00000 -0.00822 -0.00091 -0.00914 1.13531 D3 -0.95534 -0.00005 -0.00964 -0.00181 -0.01145 -0.96679 D4 -1.13194 0.00000 -0.00809 -0.00085 -0.00894 -1.14088 D5 3.11803 0.00001 -0.00766 -0.00063 -0.00829 3.10975 D6 1.01825 -0.00003 -0.00907 -0.00153 -0.01060 1.00765 D7 1.04809 0.00003 -0.00807 -0.00033 -0.00840 1.03969 D8 -0.98512 0.00004 -0.00764 -0.00011 -0.00775 -0.99287 D9 -3.08491 0.00000 -0.00905 -0.00101 -0.01006 -3.09497 D10 2.99481 0.00003 -0.00358 0.00053 -0.00305 2.99176 D11 0.91735 0.00004 -0.00418 0.00053 -0.00364 0.91371 D12 -1.20219 -0.00001 -0.00417 0.00045 -0.00372 -1.20591 D13 1.07308 -0.00001 -0.00634 -0.00036 -0.00670 1.06638 D14 -3.09362 -0.00005 -0.00650 -0.00111 -0.00761 -3.10123 D15 -0.89300 0.00002 -0.00596 -0.00066 -0.00662 -0.89962 D16 0.08377 -0.00002 -0.00703 -0.00541 -0.01244 0.07133 D17 2.24914 -0.00004 -0.00790 -0.00579 -0.01369 2.23545 D18 -2.03818 -0.00003 -0.00796 -0.00601 -0.01397 -2.05215 D19 -2.14403 0.00002 0.00587 -0.00258 0.00329 -2.14074 Item Value Threshold Converged? Maximum Force 0.000467 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.041767 0.000006 NO RMS Displacement 0.009921 0.000004 NO Predicted change in Energy=-1.398019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254712 1.062629 0.767193 2 1 0 0.265655 0.809443 -0.298546 3 6 0 1.405068 1.998779 1.115866 4 1 0 1.398356 2.221069 2.181629 5 1 0 1.262106 2.950622 0.603305 6 6 0 2.774311 1.498616 0.741382 7 8 0 3.079062 0.521464 0.162229 8 8 0 0.348397 -0.217017 1.339281 9 8 0 0.550555 -0.100893 2.748615 10 1 0 1.374574 -0.589666 2.843690 11 8 0 -0.910917 1.729019 1.134027 12 1 0 -1.658916 1.153334 0.962275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095455 0.000000 3 C 1.523571 2.171024 0.000000 4 H 2.156510 3.070337 1.088719 0.000000 5 H 2.146210 2.528023 1.090487 1.744109 0.000000 6 C 2.557172 2.801743 1.505067 2.118844 2.100987 7 O 2.938672 2.865398 2.427785 3.129122 3.065402 8 O 1.404833 1.934668 2.464998 2.785000 3.377937 9 O 2.316752 3.192972 2.793686 2.536089 3.797420 10 H 2.880279 3.613980 3.112290 2.887753 4.191134 11 O 1.391882 2.069350 2.331713 2.583085 2.548727 12 H 1.925684 2.326350 3.182195 3.460317 3.448402 6 7 8 9 10 6 C 0.000000 7 O 1.176061 0.000000 8 O 3.030831 3.063876 0.000000 9 O 3.395955 3.670159 1.428487 0.000000 10 H 3.277176 3.366024 1.858804 0.962780 0.000000 11 O 3.713241 4.280481 2.327028 2.844534 3.677325 12 H 4.452136 4.846418 2.459532 3.105778 3.972383 11 12 11 O 0.000000 12 H 0.959383 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 0.540097 -0.511115 -0.413377 2 1 0 0.202431 -0.839606 -1.402365 3 6 0 -0.490233 -0.854558 0.655143 4 1 0 -0.154745 -0.499412 1.628091 5 1 0 -0.575507 -1.938601 0.737243 6 6 0 -1.875385 -0.321911 0.404411 7 8 0 -2.292070 0.264758 -0.525810 8 8 0 0.710293 0.864730 -0.640620 9 8 0 0.964888 1.529561 0.597829 10 1 0 0.245194 2.169079 0.599344 11 8 0 1.720578 -1.140236 -0.028662 12 1 0 2.406243 -0.916457 -0.661277 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9925665 2.0965372 1.6626151 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 313.5867616738 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 = 313.5818220769 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002116 0.001145 -0.004512 Ang= -0.59 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) = -418.095044323 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.000010803 -0.000209559 0.000127115 2 1 0.000006678 0.000007585 -0.000019593 3 6 0.000047723 0.000050350 -0.000094107 4 1 0.000032156 -0.000013564 0.000021181 5 1 -0.000017558 -0.000011419 0.000052074 6 6 -0.000013958 -0.000099940 -0.000080112 7 8 -0.000004389 0.000090777 0.000099817 8 8 -0.000028291 0.000170027 -0.000179614 9 8 0.000038810 -0.000011901 0.000075562 10 1 -0.000026581 0.000026862 0.000010780 11 8 -0.000051596 -0.000010983 -0.000040072 12 1 0.000006203 0.000011764 0.000026969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209559 RMS 0.000072677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206740 RMS 0.000043390 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= -2.20D-06 DEPred=-1.40D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 8.4853D-01 1.1797D-01 Trust test= 1.58D+00 RLast= 3.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00469 0.00754 0.01264 0.01623 Eigenvalues --- 0.04164 0.05552 0.05715 0.06111 0.09635 Eigenvalues --- 0.11887 0.13992 0.16619 0.17711 0.19992 Eigenvalues --- 0.20284 0.22024 0.25207 0.28242 0.29913 Eigenvalues --- 0.31925 0.33852 0.33947 0.35329 0.36818 Eigenvalues --- 0.46349 0.48255 0.53031 0.55071 1.08667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.74869659D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37859 -0.27734 -0.16074 0.04002 0.01946 Iteration 1 RMS(Cart)= 0.00530424 RMS(Int)= 0.00001913 Iteration 2 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07011 0.00002 -0.00003 0.00007 0.00004 2.07015 R2 2.87913 0.00004 -0.00010 0.00025 0.00014 2.87927 R3 2.65475 -0.00021 -0.00041 -0.00034 -0.00074 2.65400 R4 2.63028 0.00004 0.00008 0.00010 0.00018 2.63046 R5 2.05738 0.00002 -0.00002 0.00012 0.00010 2.05748 R6 2.06072 -0.00003 -0.00018 -0.00002 -0.00020 2.06052 R7 2.84416 -0.00002 -0.00029 -0.00004 -0.00034 2.84383 R8 2.22243 -0.00012 -0.00019 0.00004 -0.00015 2.22229 R9 2.69945 0.00009 0.00020 0.00017 0.00037 2.69982 R10 1.81939 -0.00004 -0.00022 0.00012 -0.00010 1.81929 R11 1.81297 -0.00002 -0.00024 0.00011 -0.00013 1.81284 A1 1.93597 -0.00001 0.00000 -0.00004 -0.00004 1.93593 A2 1.75685 0.00001 0.00007 0.00005 0.00012 1.75697 A3 1.95565 -0.00001 -0.00035 0.00004 -0.00031 1.95534 A4 2.00000 -0.00001 0.00041 0.00002 0.00043 2.00043 A5 1.85231 0.00003 -0.00023 -0.00007 -0.00030 1.85201 A6 1.96560 -0.00001 0.00010 0.00001 0.00011 1.96571 A7 1.92285 0.00002 -0.00038 0.00006 -0.00032 1.92254 A8 1.90686 -0.00001 -0.00008 0.00013 0.00005 1.90691 A9 2.01061 0.00001 0.00059 0.00016 0.00074 2.01135 A10 1.85573 -0.00001 -0.00003 -0.00015 -0.00018 1.85555 A11 1.89339 -0.00004 -0.00064 -0.00065 -0.00129 1.89210 A12 1.86752 0.00003 0.00052 0.00044 0.00095 1.86847 A13 2.25801 0.00006 0.00042 0.00016 0.00058 2.25859 A14 1.91469 -0.00003 0.00002 0.00002 0.00004 1.91473 A15 1.74902 0.00002 -0.00031 0.00021 -0.00010 1.74892 A16 1.89490 0.00003 0.00021 0.00000 0.00021 1.89511 D1 -3.11532 0.00001 -0.00407 0.00011 -0.00396 -3.11928 D2 1.13531 0.00002 -0.00377 0.00018 -0.00359 1.13172 D3 -0.96679 -0.00002 -0.00478 -0.00059 -0.00537 -0.97216 D4 -1.14088 0.00001 -0.00372 0.00016 -0.00357 -1.14445 D5 3.10975 0.00001 -0.00343 0.00023 -0.00320 3.10654 D6 1.00765 -0.00002 -0.00444 -0.00054 -0.00499 1.00267 D7 1.03969 0.00001 -0.00350 0.00013 -0.00337 1.03632 D8 -0.99287 0.00002 -0.00320 0.00020 -0.00300 -0.99587 D9 -3.09497 -0.00002 -0.00421 -0.00057 -0.00478 -3.09975 D10 2.99176 0.00001 -0.00137 -0.00009 -0.00146 2.99030 D11 0.91371 0.00002 -0.00160 -0.00008 -0.00169 0.91202 D12 -1.20591 0.00000 -0.00169 -0.00001 -0.00170 -1.20761 D13 1.06638 0.00002 -0.00291 0.00043 -0.00248 1.06390 D14 -3.10123 0.00001 -0.00326 0.00036 -0.00290 -3.10413 D15 -0.89962 0.00001 -0.00284 0.00034 -0.00250 -0.90212 D16 0.07133 -0.00002 -0.00529 -0.00451 -0.00980 0.06153 D17 2.23545 -0.00002 -0.00587 -0.00483 -0.01070 2.22474 D18 -2.05215 -0.00003 -0.00595 -0.00510 -0.01105 -2.06321 D19 -2.14074 0.00001 0.00143 0.00075 0.00218 -2.13856 Item Value Threshold Converged? Maximum Force 0.000207 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.024051 0.000006 NO RMS Displacement 0.005306 0.000004 NO Predicted change in Energy=-4.818900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253325 1.063256 0.766903 2 1 0 0.262091 0.811440 -0.299204 3 6 0 1.404062 1.999550 1.114258 4 1 0 1.396912 2.223493 2.179725 5 1 0 1.261504 2.950623 0.600389 6 6 0 2.773632 1.498298 0.743156 7 8 0 3.080257 0.515411 0.174956 8 8 0 0.348057 -0.216707 1.337140 9 8 0 0.555035 -0.102274 2.746109 10 1 0 1.380067 -0.589939 2.837487 11 8 0 -0.911705 1.729331 1.136567 12 1 0 -1.660278 1.154917 0.963457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095478 0.000000 3 C 1.523646 2.171078 0.000000 4 H 2.156388 3.070310 1.088771 0.000000 5 H 2.146231 2.526698 1.090379 1.743949 0.000000 6 C 2.557689 2.804662 1.504889 2.117781 2.101467 7 O 2.939741 2.873068 2.427876 3.125746 3.069057 8 O 1.404439 1.934450 2.465079 2.786507 3.377746 9 O 2.316624 3.192902 2.793107 2.537467 3.797814 10 H 2.879222 3.612833 3.110554 2.889348 4.189778 11 O 1.391978 2.069242 2.331586 2.581102 2.549878 12 H 1.925854 2.325466 3.182189 3.459418 3.448650 6 7 8 9 10 6 C 0.000000 7 O 1.175983 0.000000 8 O 3.029434 3.058036 0.000000 9 O 3.390549 3.656379 1.428681 0.000000 10 H 3.269400 3.346866 1.858867 0.962728 0.000000 11 O 3.713470 4.281829 2.326863 2.845475 3.677548 12 H 4.452639 4.848027 2.460569 3.109018 3.974948 11 12 11 O 0.000000 12 H 0.959312 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 0.544815 -0.509418 -0.414438 2 1 0 0.212829 -0.839324 -1.404902 3 6 0 -0.486406 -0.861934 0.650369 4 1 0 -0.154620 -0.508776 1.625366 5 1 0 -0.566405 -1.946570 0.728405 6 6 0 -1.873263 -0.333914 0.400342 7 8 0 -2.289467 0.263290 -0.523269 8 8 0 0.706038 0.867454 -0.639558 9 8 0 0.949829 1.533107 0.600845 10 1 0 0.224305 2.165925 0.600318 11 8 0 1.728462 -1.130861 -0.026633 12 1 0 2.414114 -0.903574 -0.657903 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9927669 2.1008897 1.6639615 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 313.6559606701 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 = 313.6510164589 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001216 0.000633 -0.002481 Ang= -0.32 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) = -418.095045115 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.000029836 -0.000093635 0.000054015 2 1 0.000016076 0.000006017 -0.000020263 3 6 0.000003400 0.000033897 -0.000065778 4 1 0.000021263 -0.000004530 0.000037646 5 1 -0.000015853 0.000015362 0.000033837 6 6 -0.000006161 0.000029010 -0.000003295 7 8 0.000028181 -0.000047550 0.000006704 8 8 0.000007265 0.000043458 0.000026824 9 8 -0.000045237 0.000015906 -0.000057783 10 1 0.000038009 -0.000017457 0.000006352 11 8 0.000012878 0.000060780 -0.000043237 12 1 -0.000029985 -0.000041258 0.000024979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093635 RMS 0.000035482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054448 RMS 0.000021646 Search for a local minimum. Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.92D-07 DEPred=-4.82D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00324 0.00751 0.01156 0.01704 Eigenvalues --- 0.03916 0.05546 0.05702 0.06109 0.09642 Eigenvalues --- 0.11904 0.13836 0.16617 0.18206 0.20061 Eigenvalues --- 0.20234 0.22052 0.25110 0.29750 0.29860 Eigenvalues --- 0.32039 0.33830 0.33978 0.35269 0.38197 Eigenvalues --- 0.45921 0.48043 0.53050 0.58900 1.14014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.52709250D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01578 -1.10133 -0.06756 0.20256 -0.04945 Iteration 1 RMS(Cart)= 0.00418413 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07015 0.00002 0.00007 0.00000 0.00007 2.07022 R2 2.87927 0.00004 0.00020 0.00001 0.00021 2.87949 R3 2.65400 -0.00005 -0.00060 0.00000 -0.00060 2.65341 R4 2.63046 0.00002 0.00014 0.00004 0.00018 2.63064 R5 2.05748 0.00004 0.00010 0.00008 0.00018 2.05766 R6 2.06052 0.00000 -0.00013 -0.00004 -0.00017 2.06035 R7 2.84383 0.00003 -0.00021 0.00003 -0.00017 2.84366 R8 2.22229 0.00005 -0.00008 0.00004 -0.00004 2.22224 R9 2.69982 -0.00005 0.00033 -0.00029 0.00004 2.69986 R10 1.81929 0.00004 -0.00001 0.00002 0.00000 1.81930 R11 1.81284 0.00004 -0.00003 0.00001 -0.00003 1.81281 A1 1.93593 -0.00001 -0.00012 -0.00010 -0.00022 1.93572 A2 1.75697 0.00000 0.00008 0.00001 0.00009 1.75706 A3 1.95534 0.00000 -0.00019 -0.00014 -0.00033 1.95502 A4 2.00043 -0.00001 0.00028 0.00014 0.00042 2.00085 A5 1.85201 0.00000 -0.00016 -0.00007 -0.00022 1.85179 A6 1.96571 0.00001 0.00010 0.00015 0.00025 1.96596 A7 1.92254 0.00001 -0.00011 -0.00026 -0.00036 1.92217 A8 1.90691 0.00000 0.00011 0.00009 0.00021 1.90711 A9 2.01135 0.00000 0.00040 0.00020 0.00060 2.01195 A10 1.85555 -0.00001 -0.00017 -0.00007 -0.00024 1.85531 A11 1.89210 -0.00002 -0.00100 -0.00040 -0.00140 1.89070 A12 1.86847 0.00002 0.00074 0.00044 0.00117 1.86964 A13 2.25859 0.00003 0.00040 0.00013 0.00054 2.25913 A14 1.91473 0.00000 0.00008 0.00002 0.00010 1.91483 A15 1.74892 0.00000 -0.00010 -0.00010 -0.00020 1.74872 A16 1.89511 0.00000 0.00010 -0.00001 0.00009 1.89520 D1 -3.11928 0.00001 -0.00162 0.00018 -0.00145 -3.12072 D2 1.13172 0.00001 -0.00142 0.00036 -0.00106 1.13065 D3 -0.97216 -0.00001 -0.00274 -0.00042 -0.00316 -0.97532 D4 -1.14445 0.00000 -0.00142 0.00021 -0.00122 -1.14566 D5 3.10654 0.00001 -0.00122 0.00038 -0.00084 3.10571 D6 1.00267 -0.00002 -0.00254 -0.00039 -0.00293 0.99973 D7 1.03632 0.00002 -0.00123 0.00044 -0.00078 1.03554 D8 -0.99587 0.00002 -0.00102 0.00062 -0.00040 -0.99627 D9 -3.09975 -0.00001 -0.00234 -0.00015 -0.00249 -3.10225 D10 2.99030 0.00000 -0.00034 -0.00084 -0.00118 2.98912 D11 0.91202 0.00001 -0.00038 -0.00079 -0.00118 0.91085 D12 -1.20761 0.00000 -0.00047 -0.00093 -0.00140 -1.20901 D13 1.06390 0.00003 -0.00074 0.00080 0.00006 1.06396 D14 -3.10413 0.00002 -0.00110 0.00055 -0.00055 -3.10468 D15 -0.90212 0.00002 -0.00079 0.00078 -0.00001 -0.90213 D16 0.06153 -0.00001 -0.00745 -0.00358 -0.01103 0.05051 D17 2.22474 -0.00001 -0.00809 -0.00410 -0.01219 2.21256 D18 -2.06321 -0.00003 -0.00841 -0.00416 -0.01256 -2.07577 D19 -2.13856 0.00000 0.00202 -0.00010 0.00192 -2.13664 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.020286 0.000006 NO RMS Displacement 0.004185 0.000004 NO Predicted change in Energy=-3.016824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252270 1.063730 0.766514 2 1 0 0.259609 0.812806 -0.299851 3 6 0 1.403330 2.000234 1.112725 4 1 0 1.396615 2.224368 2.178254 5 1 0 1.260399 2.951247 0.599040 6 6 0 2.773122 1.498630 0.743287 7 8 0 3.081454 0.510246 0.185691 8 8 0 0.347667 -0.216381 1.335529 9 8 0 0.558085 -0.103145 2.744107 10 1 0 1.384008 -0.589822 2.832680 11 8 0 -0.912355 1.729798 1.137830 12 1 0 -1.661241 1.155690 0.965138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095513 0.000000 3 C 1.523759 2.171049 0.000000 4 H 2.156297 3.070227 1.088869 0.000000 5 H 2.146414 2.526364 1.090288 1.743796 0.000000 6 C 2.558197 2.806463 1.504799 2.116743 2.102197 7 O 2.940745 2.879254 2.428076 3.122051 3.073367 8 O 1.404123 1.934283 2.465248 2.787065 3.377774 9 O 2.316462 3.192763 2.792857 2.537841 3.797877 10 H 2.878213 3.611702 3.109182 2.889308 4.188508 11 O 1.392076 2.069131 2.331559 2.580392 2.550116 12 H 1.925989 2.325389 3.182238 3.458932 3.448773 6 7 8 9 10 6 C 0.000000 7 O 1.175961 0.000000 8 O 3.029001 3.053475 0.000000 9 O 3.387529 3.645426 1.428702 0.000000 10 H 3.264481 3.331370 1.858742 0.962730 0.000000 11 O 3.713737 4.283035 2.326876 2.846401 3.677831 12 H 4.453134 4.849464 2.460788 3.110435 3.975936 11 12 11 O 0.000000 12 H 0.959298 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 0.548501 -0.507962 -0.415272 2 1 0 0.220818 -0.838720 -1.406924 3 6 0 -0.483501 -0.867761 0.646499 4 1 0 -0.155274 -0.514939 1.622931 5 1 0 -0.558321 -1.952824 0.722449 6 6 0 -1.871993 -0.344348 0.396401 7 8 0 -2.287417 0.263011 -0.520890 8 8 0 0.702872 0.869679 -0.638518 9 8 0 0.938352 1.535679 0.603328 10 1 0 0.208210 2.163164 0.601292 11 8 0 1.734447 -1.123848 -0.025284 12 1 0 2.420490 -0.892424 -0.654602 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9927739 2.1041957 1.6647420 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 313.7030092737 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 = 313.6980613971 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001049 0.000507 -0.001900 Ang= -0.26 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) = -418.095045719 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000029275 0.000031324 -0.000065057 2 1 0.000013980 -0.000002564 -0.000013198 3 6 -0.000026052 -0.000001986 -0.000013692 4 1 0.000013474 0.000002210 0.000033883 5 1 -0.000012554 0.000014291 0.000011155 6 6 -0.000000294 0.000086114 0.000034496 7 8 0.000025222 -0.000093601 -0.000032293 8 8 -0.000002392 -0.000024238 0.000114889 9 8 -0.000048508 0.000007229 -0.000093573 10 1 0.000052766 -0.000025971 0.000021913 11 8 0.000043923 0.000063250 -0.000017572 12 1 -0.000030290 -0.000056057 0.000019048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114889 RMS 0.000043377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102062 RMS 0.000026962 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= -6.04D-07 DEPred=-3.02D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00193 0.00747 0.01059 0.01689 Eigenvalues --- 0.03854 0.05553 0.05708 0.06473 0.09640 Eigenvalues --- 0.11894 0.13768 0.16662 0.18459 0.20176 Eigenvalues --- 0.20274 0.22053 0.25228 0.29567 0.30526 Eigenvalues --- 0.31939 0.33851 0.34057 0.35024 0.40099 Eigenvalues --- 0.46329 0.50243 0.53099 0.60293 1.19128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.12593099D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09563 -1.20776 -0.17707 0.36377 -0.07456 Iteration 1 RMS(Cart)= 0.00340942 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07022 0.00001 0.00006 0.00003 0.00008 2.07031 R2 2.87949 0.00001 0.00024 -0.00011 0.00014 2.87963 R3 2.65341 0.00006 -0.00037 0.00013 -0.00024 2.65317 R4 2.63064 -0.00001 0.00014 -0.00003 0.00011 2.63075 R5 2.05766 0.00003 0.00019 0.00005 0.00024 2.05791 R6 2.06035 0.00001 -0.00008 -0.00005 -0.00013 2.06021 R7 2.84366 0.00003 -0.00002 -0.00005 -0.00006 2.84360 R8 2.22224 0.00010 0.00006 0.00000 0.00006 2.22231 R9 2.69986 -0.00007 -0.00013 -0.00004 -0.00016 2.69969 R10 1.81930 0.00006 0.00010 0.00000 0.00010 1.81939 R11 1.81281 0.00005 0.00009 -0.00002 0.00007 1.81288 A1 1.93572 0.00001 -0.00018 0.00019 0.00001 1.93573 A2 1.75706 0.00000 0.00004 0.00012 0.00016 1.75722 A3 1.95502 0.00001 -0.00013 0.00007 -0.00006 1.95496 A4 2.00085 -0.00001 0.00018 -0.00002 0.00016 2.00102 A5 1.85179 -0.00001 -0.00009 -0.00016 -0.00025 1.85154 A6 1.96596 0.00000 0.00017 -0.00017 0.00000 1.96596 A7 1.92217 0.00001 -0.00023 -0.00001 -0.00024 1.92193 A8 1.90711 0.00000 0.00023 -0.00007 0.00017 1.90728 A9 2.01195 -0.00001 0.00036 0.00004 0.00039 2.01234 A10 1.85531 0.00000 -0.00021 0.00002 -0.00019 1.85512 A11 1.89070 -0.00001 -0.00108 -0.00022 -0.00129 1.88941 A12 1.86964 0.00001 0.00091 0.00024 0.00115 1.87080 A13 2.25913 -0.00001 0.00030 0.00000 0.00030 2.25943 A14 1.91483 0.00003 0.00003 0.00026 0.00029 1.91512 A15 1.74872 0.00003 0.00012 -0.00001 0.00011 1.74883 A16 1.89520 -0.00002 0.00003 -0.00016 -0.00013 1.89506 D1 -3.12072 0.00001 0.00052 -0.00046 0.00006 -3.12066 D2 1.13065 0.00001 0.00078 -0.00044 0.00033 1.13098 D3 -0.97532 0.00000 -0.00083 -0.00073 -0.00156 -0.97689 D4 -1.14566 0.00001 0.00057 -0.00020 0.00037 -1.14530 D5 3.10571 0.00001 0.00082 -0.00018 0.00064 3.10635 D6 0.99973 0.00000 -0.00079 -0.00047 -0.00126 0.99848 D7 1.03554 0.00000 0.00084 -0.00056 0.00028 1.03582 D8 -0.99627 0.00000 0.00109 -0.00054 0.00056 -0.99571 D9 -3.10225 -0.00001 -0.00052 -0.00082 -0.00134 -3.10359 D10 2.98912 -0.00001 -0.00084 -0.00034 -0.00117 2.98795 D11 0.91085 -0.00001 -0.00074 -0.00062 -0.00136 0.90949 D12 -1.20901 0.00001 -0.00089 -0.00026 -0.00115 -1.21016 D13 1.06396 0.00002 0.00143 0.00076 0.00219 1.06615 D14 -3.10468 0.00003 0.00108 0.00093 0.00201 -3.10267 D15 -0.90213 0.00001 0.00135 0.00067 0.00203 -0.90010 D16 0.05051 -0.00001 -0.00832 -0.00230 -0.01063 0.03988 D17 2.21256 -0.00001 -0.00923 -0.00246 -0.01169 2.20087 D18 -2.07577 -0.00001 -0.00954 -0.00242 -0.01196 -2.08773 D19 -2.13664 0.00000 0.00110 0.00145 0.00256 -2.13408 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.016642 0.000006 NO RMS Displacement 0.003410 0.000004 NO Predicted change in Energy=-1.891142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251474 1.064211 0.765723 2 1 0 0.257977 0.813789 -0.300811 3 6 0 1.402758 2.000726 1.111479 4 1 0 1.396694 2.224171 2.177289 5 1 0 1.259288 2.952092 0.598746 6 6 0 2.772698 1.499043 0.742833 7 8 0 3.082300 0.505848 0.194498 8 8 0 0.347072 -0.215983 1.334208 9 8 0 0.560096 -0.103647 2.742379 10 1 0 1.387132 -0.588892 2.828959 11 8 0 -0.912804 1.730388 1.138149 12 1 0 -1.661722 1.155653 0.967493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095558 0.000000 3 C 1.523832 2.171154 0.000000 4 H 2.156283 3.070315 1.088997 0.000000 5 H 2.146547 2.526690 1.090218 1.743717 0.000000 6 C 2.558549 2.807594 1.504766 2.115859 2.102979 7 O 2.941368 2.883914 2.428246 3.118551 3.077482 8 O 1.403999 1.934336 2.465336 2.786906 3.377831 9 O 2.316530 3.192800 2.792544 2.537313 3.797575 10 H 2.877397 3.610812 3.107427 2.887575 4.186736 11 O 1.392133 2.069176 2.331442 2.580197 2.549804 12 H 1.925978 2.326094 3.182125 3.458215 3.448981 6 7 8 9 10 6 C 0.000000 7 O 1.175994 0.000000 8 O 3.028977 3.049828 0.000000 9 O 3.385618 3.636578 1.428616 0.000000 10 H 3.260550 3.318499 1.858781 0.962782 0.000000 11 O 3.713855 4.283787 2.326819 2.847222 3.677989 12 H 4.453366 4.850311 2.459902 3.110070 3.975425 11 12 11 O 0.000000 12 H 0.959334 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 0.551245 -0.506971 -0.416060 2 1 0 0.226775 -0.838229 -1.408650 3 6 0 -0.481185 -0.872165 0.643556 4 1 0 -0.156013 -0.518645 1.620900 5 1 0 -0.551379 -1.957519 0.718750 6 6 0 -1.871130 -0.352946 0.392984 7 8 0 -2.285650 0.263155 -0.518912 8 8 0 0.700557 0.871369 -0.637637 9 8 0 0.929442 1.537599 0.605220 10 1 0 0.195285 2.160459 0.602530 11 8 0 1.738916 -1.118543 -0.024330 12 1 0 2.425629 -0.882216 -0.651144 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9927739 2.1069002 1.6653891 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 313.7416113424 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 = 313.7366601244 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000830 0.000405 -0.001468 Ang= -0.20 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) = -418.095046111 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000000177 0.000097847 -0.000036713 2 1 0.000004292 -0.000006784 0.000010506 3 6 -0.000017402 -0.000012986 0.000002599 4 1 -0.000002997 -0.000001299 0.000002654 5 1 -0.000001672 0.000006601 -0.000004529 6 6 0.000009448 0.000057933 0.000028220 7 8 0.000005565 -0.000049857 -0.000022293 8 8 -0.000001325 -0.000083557 0.000094774 9 8 -0.000023225 0.000007892 -0.000071376 10 1 0.000023031 -0.000014205 0.000005802 11 8 0.000014297 0.000027702 -0.000022533 12 1 -0.000009837 -0.000029287 0.000012889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097847 RMS 0.000034938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094318 RMS 0.000020942 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= -3.92D-07 DEPred=-1.89D-07 R= 2.07D+00 Trust test= 2.07D+00 RLast= 2.07D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00166 0.00747 0.00971 0.01637 Eigenvalues --- 0.03881 0.05587 0.05706 0.06447 0.09731 Eigenvalues --- 0.11910 0.13840 0.16650 0.18296 0.20169 Eigenvalues --- 0.20282 0.22090 0.25324 0.29114 0.30303 Eigenvalues --- 0.31976 0.33866 0.34059 0.35191 0.40068 Eigenvalues --- 0.46548 0.52519 0.53591 0.55893 1.13112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.00997563D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43936 -0.29729 -0.56328 0.52012 -0.09891 Iteration 1 RMS(Cart)= 0.00181947 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07031 -0.00001 0.00003 -0.00004 -0.00001 2.07029 R2 2.87963 0.00000 0.00002 0.00002 0.00003 2.87966 R3 2.65317 0.00009 0.00005 0.00007 0.00012 2.65330 R4 2.63075 0.00000 0.00002 0.00003 0.00004 2.63079 R5 2.05791 0.00000 0.00009 -0.00001 0.00008 2.05799 R6 2.06021 0.00001 -0.00003 -0.00001 -0.00004 2.06017 R7 2.84360 0.00001 0.00003 -0.00004 -0.00001 2.84359 R8 2.22231 0.00006 0.00005 0.00000 0.00005 2.22236 R9 2.69969 -0.00007 -0.00018 -0.00006 -0.00024 2.69945 R10 1.81939 0.00003 0.00005 0.00001 0.00006 1.81946 R11 1.81288 0.00002 0.00004 0.00001 0.00005 1.81293 A1 1.93573 0.00001 -0.00001 0.00009 0.00008 1.93580 A2 1.75722 -0.00001 0.00005 -0.00018 -0.00013 1.75709 A3 1.95496 0.00000 -0.00002 -0.00003 -0.00005 1.95491 A4 2.00102 0.00001 0.00005 0.00010 0.00015 2.00117 A5 1.85154 0.00000 -0.00009 0.00005 -0.00004 1.85150 A6 1.96596 0.00000 0.00002 -0.00003 -0.00001 1.96595 A7 1.92193 0.00000 -0.00010 -0.00006 -0.00016 1.92177 A8 1.90728 0.00000 0.00007 0.00000 0.00007 1.90734 A9 2.01234 0.00001 0.00008 0.00014 0.00022 2.01256 A10 1.85512 0.00000 -0.00006 0.00000 -0.00006 1.85506 A11 1.88941 0.00000 -0.00038 -0.00017 -0.00054 1.88886 A12 1.87080 0.00000 0.00039 0.00008 0.00047 1.87127 A13 2.25943 -0.00002 0.00006 -0.00003 0.00002 2.25945 A14 1.91512 0.00001 0.00015 -0.00004 0.00011 1.91524 A15 1.74883 0.00000 -0.00004 0.00010 0.00006 1.74889 A16 1.89506 -0.00001 -0.00010 0.00001 -0.00010 1.89497 D1 -3.12066 0.00000 0.00052 -0.00079 -0.00027 -3.12093 D2 1.13098 0.00000 0.00060 -0.00075 -0.00015 1.13084 D3 -0.97689 0.00000 -0.00001 -0.00096 -0.00096 -0.97785 D4 -1.14530 0.00000 0.00061 -0.00090 -0.00029 -1.14559 D5 3.10635 0.00000 0.00069 -0.00086 -0.00017 3.10618 D6 0.99848 0.00000 0.00008 -0.00107 -0.00098 0.99750 D7 1.03582 0.00000 0.00060 -0.00084 -0.00024 1.03559 D8 -0.99571 0.00000 0.00069 -0.00080 -0.00011 -0.99583 D9 -3.10359 0.00000 0.00008 -0.00100 -0.00093 -3.10451 D10 2.98795 0.00000 -0.00037 -0.00068 -0.00105 2.98691 D11 0.90949 -0.00001 -0.00042 -0.00071 -0.00113 0.90836 D12 -1.21016 -0.00001 -0.00035 -0.00083 -0.00118 -1.21134 D13 1.06615 0.00001 0.00135 0.00021 0.00156 1.06771 D14 -3.10267 0.00001 0.00127 0.00033 0.00161 -3.10106 D15 -0.90010 0.00002 0.00129 0.00047 0.00176 -0.89833 D16 0.03988 0.00000 -0.00334 -0.00114 -0.00448 0.03540 D17 2.20087 0.00000 -0.00371 -0.00126 -0.00497 2.19590 D18 -2.08773 0.00000 -0.00377 -0.00130 -0.00506 -2.09279 D19 -2.13408 0.00000 0.00080 0.00002 0.00082 -2.13327 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.008634 0.000006 NO RMS Displacement 0.001820 0.000004 NO Predicted change in Energy=-6.577644D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251040 1.064601 0.765348 2 1 0 0.257165 0.814224 -0.301193 3 6 0 1.402452 2.001078 1.110863 4 1 0 1.396387 2.224553 2.176711 5 1 0 1.258993 2.952443 0.598174 6 6 0 2.772515 1.499115 0.743078 7 8 0 3.082607 0.503665 0.199067 8 8 0 0.346616 -0.215768 1.333606 9 8 0 0.561490 -0.103874 2.741402 10 1 0 1.388768 -0.588990 2.826766 11 8 0 -0.913114 1.730834 1.138145 12 1 0 -1.661958 1.155520 0.968977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095553 0.000000 3 C 1.523849 2.171221 0.000000 4 H 2.156213 3.070319 1.089041 0.000000 5 H 2.146594 2.526756 1.090196 1.743698 0.000000 6 C 2.558737 2.808302 1.504762 2.115489 2.103309 7 O 2.941614 2.886144 2.428279 3.117029 3.079183 8 O 1.404064 1.934284 2.465524 2.787116 3.377996 9 O 2.316571 3.192633 2.792257 2.537224 3.797501 10 H 2.877192 3.610217 3.106922 2.887673 4.186313 11 O 1.392156 2.069159 2.331442 2.579956 2.549892 12 H 1.925953 2.326553 3.182091 3.457590 3.449403 6 7 8 9 10 6 C 0.000000 7 O 1.176021 0.000000 8 O 3.028950 3.048018 0.000000 9 O 3.384008 3.631612 1.428489 0.000000 10 H 3.258328 3.311766 1.858737 0.962815 0.000000 11 O 3.713979 4.284110 2.326883 2.847990 3.678544 12 H 4.453498 4.850626 2.459218 3.109869 3.975126 11 12 11 O 0.000000 12 H 0.959359 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 0.552792 -0.506449 -0.416374 2 1 0 0.230098 -0.837769 -1.409517 3 6 0 -0.479889 -0.874562 0.642011 4 1 0 -0.156160 -0.521096 1.619903 5 1 0 -0.547938 -1.960086 0.716410 6 6 0 -1.870532 -0.357283 0.391331 7 8 0 -2.284633 0.262819 -0.518075 8 8 0 0.699438 0.872375 -0.637131 9 8 0 0.924183 1.538735 0.606266 10 1 0 0.188158 2.159433 0.602619 11 8 0 1.741398 -1.115730 -0.023830 12 1 0 2.428521 -0.876306 -0.649057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9924303 2.1084507 1.6657792 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 313.7612706622 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 = 313.7563177681 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 0.000243 -0.000830 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.095046212 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000004981 0.000044767 -0.000031639 2 1 0.000001004 0.000005212 -0.000000571 3 6 -0.000017150 -0.000014097 0.000014102 4 1 -0.000005293 0.000001467 -0.000004358 5 1 -0.000000379 -0.000000619 -0.000008082 6 6 0.000003059 0.000015667 0.000010513 7 8 0.000001595 -0.000010343 -0.000006272 8 8 -0.000004407 -0.000032700 0.000034019 9 8 0.000000248 -0.000004465 -0.000006074 10 1 0.000001764 0.000000756 0.000000069 11 8 0.000008391 0.000004672 -0.000008081 12 1 0.000006187 -0.000010315 0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044767 RMS 0.000013973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044983 RMS 0.000008949 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= -1.01D-07 DEPred=-6.58D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.32D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00205 0.00745 0.00788 0.01453 Eigenvalues --- 0.03898 0.05662 0.05755 0.06390 0.09715 Eigenvalues --- 0.11944 0.13838 0.16658 0.18182 0.20146 Eigenvalues --- 0.20332 0.22099 0.25349 0.29117 0.30113 Eigenvalues --- 0.32158 0.33880 0.34000 0.35436 0.37737 Eigenvalues --- 0.46551 0.47945 0.53114 0.55675 1.09489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.28935885D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43023 -0.29097 -0.49993 0.50811 -0.14745 Iteration 1 RMS(Cart)= 0.00115840 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07029 0.00000 -0.00001 0.00001 0.00000 2.07029 R2 2.87966 -0.00002 -0.00002 -0.00003 -0.00006 2.87960 R3 2.65330 0.00004 0.00013 0.00002 0.00015 2.65345 R4 2.63079 -0.00001 -0.00001 -0.00001 -0.00001 2.63078 R5 2.05799 0.00000 0.00002 0.00000 0.00002 2.05801 R6 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R7 2.84359 0.00000 0.00000 0.00001 0.00001 2.84360 R8 2.22236 0.00001 0.00002 0.00000 0.00003 2.22238 R9 2.69945 -0.00001 -0.00009 -0.00002 -0.00010 2.69935 R10 1.81946 0.00000 0.00002 0.00000 0.00002 1.81948 R11 1.81293 0.00000 0.00002 -0.00001 0.00001 1.81294 A1 1.93580 0.00000 0.00011 -0.00003 0.00008 1.93588 A2 1.75709 0.00000 -0.00005 0.00008 0.00003 1.75713 A3 1.95491 0.00000 0.00004 -0.00005 0.00000 1.95491 A4 2.00117 0.00000 0.00000 0.00005 0.00005 2.00122 A5 1.85150 -0.00001 -0.00001 -0.00007 -0.00009 1.85141 A6 1.96595 0.00000 -0.00008 0.00002 -0.00006 1.96588 A7 1.92177 0.00000 -0.00002 -0.00005 -0.00007 1.92170 A8 1.90734 0.00000 -0.00002 -0.00002 -0.00003 1.90731 A9 2.01256 0.00001 0.00004 0.00009 0.00013 2.01269 A10 1.85506 0.00000 0.00001 -0.00001 0.00000 1.85506 A11 1.88886 0.00000 -0.00010 -0.00005 -0.00014 1.88872 A12 1.87127 0.00000 0.00008 0.00004 0.00012 1.87139 A13 2.25945 -0.00001 -0.00006 0.00007 0.00001 2.25947 A14 1.91524 0.00001 0.00006 0.00005 0.00011 1.91535 A15 1.74889 0.00000 0.00010 -0.00008 0.00002 1.74891 A16 1.89497 -0.00001 -0.00006 -0.00003 -0.00009 1.89487 D1 -3.12093 0.00000 -0.00017 -0.00075 -0.00092 -3.12186 D2 1.13084 0.00000 -0.00016 -0.00070 -0.00086 1.12997 D3 -0.97785 0.00000 -0.00028 -0.00079 -0.00108 -0.97893 D4 -1.14559 0.00000 -0.00016 -0.00064 -0.00080 -1.14639 D5 3.10618 0.00000 -0.00015 -0.00058 -0.00074 3.10544 D6 0.99750 0.00000 -0.00028 -0.00068 -0.00095 0.99654 D7 1.03559 -0.00001 -0.00028 -0.00063 -0.00091 1.03468 D8 -0.99583 0.00000 -0.00027 -0.00058 -0.00085 -0.99668 D9 -3.10451 0.00000 -0.00039 -0.00067 -0.00106 -3.10558 D10 2.98691 0.00000 -0.00040 -0.00028 -0.00069 2.98622 D11 0.90836 -0.00001 -0.00050 -0.00032 -0.00082 0.90754 D12 -1.21134 0.00000 -0.00042 -0.00028 -0.00070 -1.21204 D13 1.06771 0.00001 0.00059 0.00024 0.00084 1.06855 D14 -3.10106 0.00001 0.00074 0.00013 0.00087 -3.10019 D15 -0.89833 0.00001 0.00068 0.00016 0.00083 -0.89750 D16 0.03540 0.00000 -0.00088 -0.00042 -0.00130 0.03410 D17 2.19590 0.00000 -0.00095 -0.00046 -0.00141 2.19449 D18 -2.09279 0.00000 -0.00094 -0.00048 -0.00143 -2.09422 D19 -2.13327 0.00000 0.00034 0.00062 0.00095 -2.13231 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004777 0.000006 NO RMS Displacement 0.001158 0.000004 NO Predicted change in Energy=-1.927523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250752 1.064840 0.765122 2 1 0 0.256596 0.814646 -0.301463 3 6 0 1.402218 2.001212 1.110605 4 1 0 1.395746 2.225160 2.176360 5 1 0 1.259096 2.952371 0.597441 6 6 0 2.772407 1.498840 0.743824 7 8 0 3.082738 0.502477 0.201595 8 8 0 0.346292 -0.215692 1.333213 9 8 0 0.562410 -0.104179 2.740794 10 1 0 1.390025 -0.588902 2.825244 11 8 0 -0.913251 1.731101 1.138312 12 1 0 -1.662070 1.155525 0.969899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095552 0.000000 3 C 1.523819 2.171250 0.000000 4 H 2.156142 3.070313 1.089049 0.000000 5 H 2.146543 2.526441 1.090194 1.743701 0.000000 6 C 2.558818 2.808924 1.504767 2.115395 2.103400 7 O 2.941761 2.887490 2.428303 3.116613 3.079666 8 O 1.404143 1.934376 2.465603 2.787474 3.378046 9 O 2.316682 3.192662 2.792036 2.537490 3.797608 10 H 2.876962 3.609835 3.106256 2.887911 4.185793 11 O 1.392149 2.069151 2.331335 2.579362 2.550124 12 H 1.925889 2.326766 3.181957 3.456864 3.449724 6 7 8 9 10 6 C 0.000000 7 O 1.176034 0.000000 8 O 3.028701 3.047042 0.000000 9 O 3.382550 3.628721 1.428435 0.000000 10 H 3.256064 3.307555 1.858715 0.962827 0.000000 11 O 3.713979 4.284260 2.326895 2.848470 3.678755 12 H 4.453489 4.850770 2.458811 3.109861 3.974999 11 12 11 O 0.000000 12 H 0.959365 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 0.553746 -0.506181 -0.416592 2 1 0 0.232160 -0.837696 -1.410029 3 6 0 -0.479001 -0.875985 0.641095 4 1 0 -0.155822 -0.523074 1.619378 5 1 0 -0.546172 -1.961625 0.714562 6 6 0 -1.869973 -0.359467 0.390634 7 8 0 -2.284083 0.262236 -0.517691 8 8 0 0.698744 0.872970 -0.636899 9 8 0 0.920861 1.539522 0.606805 10 1 0 0.183435 2.158571 0.602660 11 8 0 1.742919 -1.113932 -0.023418 12 1 0 2.430241 -0.872754 -0.647760 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922522 2.1094176 1.6660891 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 313.7750418750 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 = 313.7700877002 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 0.000142 -0.000525 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.095046241 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 0.000007102 -0.000000439 0.000002748 2 1 0.000000286 0.000001274 0.000001163 3 6 0.000001353 -0.000005270 0.000006525 4 1 -0.000003382 0.000001868 -0.000004765 5 1 0.000002008 -0.000002017 -0.000005066 6 6 0.000000074 -0.000001186 0.000001668 7 8 -0.000001453 0.000008088 0.000003541 8 8 -0.000005210 -0.000000561 -0.000010864 9 8 0.000005686 -0.000000017 0.000008741 10 1 -0.000003966 0.000002981 0.000000068 11 8 -0.000006393 -0.000003409 -0.000006806 12 1 0.000003896 -0.000001313 0.000003048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010864 RMS 0.000004387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007475 RMS 0.000002807 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= -2.88D-08 DEPred=-1.93D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 4.25D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00204 0.00485 0.00781 0.01369 Eigenvalues --- 0.03841 0.05675 0.05763 0.06546 0.09710 Eigenvalues --- 0.11956 0.13831 0.16620 0.18616 0.20136 Eigenvalues --- 0.20373 0.22029 0.25275 0.29639 0.30278 Eigenvalues --- 0.32174 0.33885 0.34011 0.35470 0.38907 Eigenvalues --- 0.46533 0.48016 0.53120 0.56686 1.11963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.74414199D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.50947 -0.47638 -0.18243 0.21389 -0.06455 Iteration 1 RMS(Cart)= 0.00061321 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07029 0.00000 -0.00001 0.00000 -0.00001 2.07029 R2 2.87960 0.00000 -0.00004 0.00002 -0.00002 2.87959 R3 2.65345 0.00000 0.00008 -0.00004 0.00003 2.65348 R4 2.63078 0.00000 -0.00001 0.00001 0.00000 2.63078 R5 2.05801 0.00000 -0.00001 0.00000 -0.00001 2.05799 R6 2.06017 0.00000 0.00001 0.00000 0.00000 2.06017 R7 2.84360 0.00000 0.00000 -0.00002 -0.00001 2.84358 R8 2.22238 -0.00001 0.00000 0.00000 0.00000 2.22238 R9 2.69935 0.00001 -0.00003 0.00003 0.00000 2.69935 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81294 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93588 0.00000 0.00003 0.00001 0.00004 1.93592 A2 1.75713 0.00000 -0.00001 -0.00001 -0.00001 1.75712 A3 1.95491 0.00000 -0.00002 0.00000 -0.00001 1.95490 A4 2.00122 0.00000 0.00003 0.00001 0.00004 2.00125 A5 1.85141 0.00000 -0.00002 0.00001 -0.00001 1.85140 A6 1.96588 0.00000 -0.00002 -0.00002 -0.00004 1.96584 A7 1.92170 0.00000 -0.00003 0.00002 -0.00001 1.92169 A8 1.90731 0.00000 -0.00003 -0.00001 -0.00003 1.90728 A9 2.01269 0.00001 0.00005 0.00002 0.00007 2.01276 A10 1.85506 0.00000 0.00001 0.00000 0.00001 1.85507 A11 1.88872 0.00000 0.00001 -0.00001 0.00000 1.88872 A12 1.87139 0.00000 -0.00002 -0.00003 -0.00005 1.87134 A13 2.25947 0.00000 0.00000 0.00000 0.00000 2.25946 A14 1.91535 0.00000 0.00002 -0.00001 0.00001 1.91536 A15 1.74891 0.00000 -0.00002 0.00001 -0.00001 1.74890 A16 1.89487 0.00000 -0.00002 0.00000 -0.00002 1.89485 D1 -3.12186 0.00000 -0.00058 -0.00022 -0.00080 -3.12266 D2 1.12997 0.00000 -0.00056 -0.00022 -0.00079 1.12919 D3 -0.97893 0.00000 -0.00055 -0.00020 -0.00075 -0.97967 D4 -1.14639 0.00000 -0.00055 -0.00021 -0.00076 -1.14715 D5 3.10544 0.00000 -0.00053 -0.00022 -0.00075 3.10469 D6 0.99654 0.00000 -0.00052 -0.00019 -0.00071 0.99583 D7 1.03468 0.00000 -0.00056 -0.00023 -0.00080 1.03388 D8 -0.99668 0.00000 -0.00055 -0.00024 -0.00079 -0.99746 D9 -3.10558 0.00000 -0.00053 -0.00021 -0.00075 -3.10632 D10 2.98622 0.00000 -0.00028 -0.00004 -0.00033 2.98589 D11 0.90754 0.00000 -0.00033 -0.00006 -0.00038 0.90715 D12 -1.21204 0.00000 -0.00031 -0.00005 -0.00037 -1.21240 D13 1.06855 0.00000 0.00015 0.00022 0.00037 1.06892 D14 -3.10019 0.00000 0.00016 0.00024 0.00040 -3.09979 D15 -0.89750 0.00001 0.00018 0.00024 0.00042 -0.89708 D16 0.03410 0.00000 0.00007 -0.00002 0.00005 0.03415 D17 2.19449 0.00000 0.00008 0.00001 0.00009 2.19458 D18 -2.09422 0.00000 0.00008 0.00000 0.00008 -2.09414 D19 -2.13231 0.00000 0.00026 -0.00012 0.00014 -2.13217 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002116 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-5.773456D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250613 1.064972 0.765047 2 1 0 0.256288 0.814890 -0.301562 3 6 0 1.402115 2.001297 1.110500 4 1 0 1.395290 2.225746 2.176141 5 1 0 1.259313 2.952230 0.596824 6 6 0 2.772380 1.498629 0.744437 7 8 0 3.082802 0.502020 0.202715 8 8 0 0.346159 -0.215648 1.332983 9 8 0 0.562925 -0.104325 2.740480 10 1 0 1.390548 -0.589111 2.824483 11 8 0 -0.913334 1.731199 1.138475 12 1 0 -1.662137 1.155500 0.970420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095549 0.000000 3 C 1.523811 2.171267 0.000000 4 H 2.156123 3.070318 1.089043 0.000000 5 H 2.146512 2.526139 1.090196 1.743705 0.000000 6 C 2.558866 2.809330 1.504760 2.115385 2.103359 7 O 2.941841 2.888143 2.428295 3.116623 3.079605 8 O 1.404161 1.934379 2.465641 2.787830 3.378051 9 O 2.316707 3.192648 2.791903 2.537823 3.797729 10 H 2.876929 3.609698 3.106136 2.888562 4.185783 11 O 1.392150 2.069140 2.331318 2.578968 2.550430 12 H 1.925874 2.326867 3.181924 3.456450 3.450026 6 7 8 9 10 6 C 0.000000 7 O 1.176034 0.000000 8 O 3.028478 3.046599 0.000000 9 O 3.381619 3.627353 1.428436 0.000000 10 H 3.254951 3.305746 1.858708 0.962826 0.000000 11 O 3.714007 4.284348 2.326880 2.848669 3.678904 12 H 4.453510 4.850862 2.458608 3.109851 3.974935 11 12 11 O 0.000000 12 H 0.959363 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 0.554225 -0.506049 -0.416685 2 1 0 0.233212 -0.837670 -1.410267 3 6 0 -0.478579 -0.876687 0.640643 4 1 0 -0.155556 -0.524357 1.619180 5 1 0 -0.545561 -1.962390 0.713385 6 6 0 -1.869643 -0.360323 0.390421 7 8 0 -2.283842 0.261821 -0.517561 8 8 0 0.698391 0.873236 -0.636814 9 8 0 0.919194 1.539886 0.607073 10 1 0 0.181253 2.158317 0.602513 11 8 0 1.743697 -1.113012 -0.023196 12 1 0 2.431115 -0.870988 -0.647102 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922476 2.1098637 1.6662618 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 313.7820988665 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 = 313.7771441831 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000069 -0.000260 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) = -418.095046248 A.U. after 7 cycles NFock= 7 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 0.000002547 -0.000022596 0.000011283 2 1 0.000001433 0.000002235 -0.000002055 3 6 0.000002673 0.000001671 0.000001309 4 1 -0.000002361 0.000001847 -0.000001634 5 1 0.000000160 0.000000200 -0.000002008 6 6 -0.000002640 -0.000004221 0.000000286 7 8 0.000001964 0.000006214 0.000003241 8 8 -0.000000880 0.000011170 -0.000012212 9 8 0.000001514 0.000000645 0.000005940 10 1 -0.000001667 0.000002350 0.000000276 11 8 -0.000004204 0.000001832 -0.000004015 12 1 0.000001461 -0.000001349 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022596 RMS 0.000005586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014840 RMS 0.000002801 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= -7.37D-09 DEPred=-5.77D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.49D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00142 0.00414 0.00759 0.01416 Eigenvalues --- 0.03823 0.05685 0.05769 0.06736 0.09905 Eigenvalues --- 0.11979 0.13823 0.16665 0.18365 0.19982 Eigenvalues --- 0.20301 0.22242 0.25722 0.29540 0.30509 Eigenvalues --- 0.32131 0.33893 0.34049 0.35350 0.39923 Eigenvalues --- 0.46728 0.52512 0.53570 0.55520 1.10838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.89827542D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.46759 -0.51829 -0.03083 0.09459 -0.01306 Iteration 1 RMS(Cart)= 0.00018748 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87959 0.00000 -0.00001 0.00001 0.00000 2.87959 R3 2.65348 -0.00001 -0.00001 -0.00002 -0.00003 2.65345 R4 2.63078 0.00000 0.00000 0.00001 0.00001 2.63079 R5 2.05799 0.00000 -0.00001 0.00000 -0.00001 2.05798 R6 2.06017 0.00000 0.00000 0.00000 0.00001 2.06018 R7 2.84358 0.00000 -0.00001 0.00000 -0.00001 2.84358 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69935 0.00000 0.00002 -0.00001 0.00002 2.69937 R10 1.81948 0.00000 -0.00001 0.00000 0.00000 1.81947 R11 1.81293 0.00000 -0.00001 0.00000 0.00000 1.81293 A1 1.93592 0.00000 0.00001 -0.00003 -0.00002 1.93590 A2 1.75712 0.00000 0.00001 0.00001 0.00002 1.75713 A3 1.95490 0.00000 0.00000 -0.00002 -0.00002 1.95488 A4 2.00125 0.00000 0.00001 0.00002 0.00002 2.00128 A5 1.85140 0.00000 0.00000 -0.00002 -0.00002 1.85138 A6 1.96584 0.00000 -0.00001 0.00003 0.00001 1.96586 A7 1.92169 0.00000 0.00001 0.00000 0.00000 1.92169 A8 1.90728 0.00000 -0.00002 0.00000 -0.00001 1.90727 A9 2.01276 0.00000 0.00002 0.00000 0.00002 2.01278 A10 1.85507 0.00000 0.00001 -0.00001 0.00000 1.85507 A11 1.88872 0.00000 0.00004 0.00000 0.00004 1.88876 A12 1.87134 0.00000 -0.00005 0.00000 -0.00005 1.87128 A13 2.25946 0.00000 0.00000 0.00002 0.00002 2.25948 A14 1.91536 0.00000 -0.00001 0.00000 -0.00001 1.91536 A15 1.74890 0.00000 -0.00001 0.00000 -0.00001 1.74890 A16 1.89485 0.00000 0.00000 -0.00001 -0.00001 1.89484 D1 -3.12266 0.00000 -0.00030 -0.00007 -0.00037 -3.12303 D2 1.12919 0.00000 -0.00031 -0.00006 -0.00037 1.12882 D3 -0.97967 0.00000 -0.00024 -0.00007 -0.00031 -0.97998 D4 -1.14715 0.00000 -0.00029 -0.00006 -0.00035 -1.14750 D5 3.10469 0.00000 -0.00029 -0.00005 -0.00035 3.10435 D6 0.99583 0.00000 -0.00022 -0.00006 -0.00028 0.99555 D7 1.03388 0.00000 -0.00030 -0.00002 -0.00033 1.03355 D8 -0.99746 0.00000 -0.00031 -0.00002 -0.00033 -0.99779 D9 -3.10632 0.00000 -0.00024 -0.00002 -0.00026 -3.10658 D10 2.98589 0.00000 -0.00005 -0.00003 -0.00008 2.98582 D11 0.90715 0.00000 -0.00006 -0.00001 -0.00008 0.90707 D12 -1.21240 0.00000 -0.00005 -0.00003 -0.00008 -1.21249 D13 1.06892 0.00000 0.00003 0.00012 0.00015 1.06907 D14 -3.09979 0.00000 0.00004 0.00006 0.00010 -3.09968 D15 -0.89708 0.00000 0.00004 0.00010 0.00013 -0.89695 D16 0.03415 0.00000 0.00031 0.00007 0.00038 0.03453 D17 2.19458 0.00000 0.00037 0.00007 0.00043 2.19501 D18 -2.09414 0.00000 0.00037 0.00006 0.00043 -2.09371 D19 -2.13217 0.00000 -0.00002 0.00010 0.00008 -2.13209 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000520 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-1.592421D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250576 1.064986 0.765052 2 1 0 0.256210 0.814979 -0.301575 3 6 0 1.402089 2.001304 1.110496 4 1 0 1.395100 2.225993 2.176079 5 1 0 1.259432 2.952132 0.596578 6 6 0 2.772381 1.498517 0.744713 7 8 0 3.082834 0.501971 0.202898 8 8 0 0.346121 -0.215652 1.332911 9 8 0 0.563038 -0.104398 2.740399 10 1 0 1.390685 -0.589160 2.824276 11 8 0 -0.913351 1.731225 1.138537 12 1 0 -1.662154 1.155502 0.970580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095549 0.000000 3 C 1.523812 2.171255 0.000000 4 H 2.156123 3.070309 1.089037 0.000000 5 H 2.146507 2.525976 1.090201 1.743705 0.000000 6 C 2.558879 2.809459 1.504756 2.115404 2.103320 7 O 2.941885 2.888299 2.428300 3.116753 3.079459 8 O 1.404146 1.934381 2.465650 2.787995 3.378043 9 O 2.316697 3.192648 2.791875 2.538012 3.797803 10 H 2.876882 3.609652 3.106070 2.888817 4.185763 11 O 1.392154 2.069130 2.331307 2.578805 2.550553 12 H 1.925870 2.326898 3.181909 3.456296 3.450134 6 7 8 9 10 6 C 0.000000 7 O 1.176031 0.000000 8 O 3.028381 3.046558 0.000000 9 O 3.381316 3.627116 1.428444 0.000000 10 H 3.254545 3.305383 1.858707 0.962824 0.000000 11 O 3.714010 4.284388 2.326882 2.848718 3.678924 12 H 4.453513 4.850913 2.458560 3.109837 3.974904 11 12 11 O 0.000000 12 H 0.959361 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 0.554343 -0.506004 -0.416704 2 1 0 0.233455 -0.837686 -1.410306 3 6 0 -0.478479 -0.876841 0.640539 4 1 0 -0.155426 -0.524792 1.619160 5 1 0 -0.545529 -1.962563 0.712990 6 6 0 -1.869533 -0.360399 0.390442 7 8 0 -2.283829 0.261654 -0.517555 8 8 0 0.698317 0.873290 -0.636811 9 8 0 0.918823 1.539975 0.607118 10 1 0 0.180738 2.158230 0.602476 11 8 0 1.743872 -1.112810 -0.023134 12 1 0 2.431322 -0.870587 -0.646924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922669 2.1099406 1.6662988 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 313.7835997753 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 = 313.7786449435 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000014 -0.000059 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) = -418.095046250 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002044 -0.000015163 0.000003026 2 1 0.000001551 -0.000000320 -0.000001672 3 6 0.000002730 0.000001468 0.000000609 4 1 -0.000001461 0.000001668 0.000000581 5 1 -0.000000819 -0.000000003 -0.000000659 6 6 -0.000001648 0.000000938 0.000000836 7 8 0.000001889 0.000001203 0.000002236 8 8 -0.000000214 0.000009691 -0.000004882 9 8 -0.000000855 0.000000999 0.000001235 10 1 0.000000493 0.000000769 0.000001521 11 8 -0.000002557 0.000000928 -0.000001119 12 1 -0.000001154 -0.000002178 -0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015163 RMS 0.000003420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010765 RMS 0.000001834 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= -1.91D-09 DEPred=-1.59D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.26D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00156 0.00409 0.00775 0.01395 Eigenvalues --- 0.03817 0.05615 0.05723 0.06612 0.09851 Eigenvalues --- 0.11983 0.13892 0.16674 0.17947 0.19779 Eigenvalues --- 0.20322 0.22214 0.25520 0.29001 0.30496 Eigenvalues --- 0.32113 0.33896 0.34017 0.35067 0.36689 Eigenvalues --- 0.46672 0.47413 0.53125 0.56622 1.09456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.41972179D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17501 -0.10800 -0.13562 0.09116 -0.02254 Iteration 1 RMS(Cart)= 0.00020305 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87959 0.00000 0.00000 0.00001 0.00001 2.87960 R3 2.65345 -0.00001 -0.00001 -0.00003 -0.00004 2.65341 R4 2.63079 0.00000 0.00000 0.00001 0.00001 2.63080 R5 2.05798 0.00000 0.00000 0.00001 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84358 0.00000 0.00000 -0.00001 -0.00001 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81947 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93590 0.00000 0.00000 0.00000 -0.00001 1.93590 A2 1.75713 0.00000 0.00000 0.00002 0.00002 1.75715 A3 1.95488 0.00000 -0.00001 -0.00001 -0.00001 1.95486 A4 2.00128 0.00000 0.00001 0.00001 0.00002 2.00130 A5 1.85138 0.00000 0.00000 -0.00002 -0.00002 1.85136 A6 1.96586 0.00000 0.00000 0.00000 0.00000 1.96586 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90727 0.00000 0.00000 -0.00001 -0.00001 1.90726 A9 2.01278 0.00000 0.00000 0.00002 0.00003 2.01281 A10 1.85507 0.00000 0.00000 -0.00001 -0.00001 1.85507 A11 1.88876 0.00000 0.00000 -0.00003 -0.00003 1.88873 A12 1.87128 0.00000 -0.00001 0.00002 0.00001 1.87130 A13 2.25948 0.00000 0.00000 0.00002 0.00002 2.25950 A14 1.91536 0.00000 -0.00001 0.00001 0.00001 1.91536 A15 1.74890 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89485 D1 -3.12303 0.00000 -0.00006 -0.00015 -0.00022 -3.12324 D2 1.12882 0.00000 -0.00006 -0.00014 -0.00020 1.12861 D3 -0.97998 0.00000 -0.00005 -0.00018 -0.00023 -0.98021 D4 -1.14750 0.00000 -0.00006 -0.00012 -0.00019 -1.14769 D5 3.10435 0.00000 -0.00006 -0.00011 -0.00017 3.10417 D6 0.99555 0.00000 -0.00005 -0.00015 -0.00020 0.99534 D7 1.03355 0.00000 -0.00005 -0.00013 -0.00019 1.03337 D8 -0.99779 0.00000 -0.00005 -0.00012 -0.00017 -0.99796 D9 -3.10658 0.00000 -0.00004 -0.00016 -0.00020 -3.10679 D10 2.98582 0.00000 -0.00001 -0.00007 -0.00008 2.98573 D11 0.90707 0.00000 -0.00001 -0.00009 -0.00010 0.90698 D12 -1.21249 0.00000 -0.00002 -0.00007 -0.00009 -1.21257 D13 1.06907 0.00000 0.00003 0.00001 0.00003 1.06911 D14 -3.09968 0.00000 0.00002 -0.00001 0.00001 -3.09967 D15 -0.89695 0.00000 0.00003 -0.00001 0.00002 -0.89693 D16 0.03453 0.00000 0.00006 -0.00029 -0.00023 0.03430 D17 2.19501 0.00000 0.00007 -0.00030 -0.00023 2.19478 D18 -2.09371 0.00000 0.00006 -0.00031 -0.00025 -2.09396 D19 -2.13209 0.00000 -0.00002 0.00010 0.00008 -2.13202 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000858 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-3.377145D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250525 1.065008 0.765035 2 1 0 0.256089 0.815059 -0.301608 3 6 0 1.402054 2.001329 1.110446 4 1 0 1.395006 2.226135 2.176006 5 1 0 1.259446 2.952106 0.596422 6 6 0 2.772364 1.498482 0.744835 7 8 0 3.082884 0.501776 0.203352 8 8 0 0.346088 -0.215636 1.332830 9 8 0 0.563205 -0.104450 2.740293 10 1 0 1.390880 -0.589194 2.824021 11 8 0 -0.913380 1.731249 1.138615 12 1 0 -1.662200 1.155536 0.970697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523819 2.171259 0.000000 4 H 2.156129 3.070315 1.089039 0.000000 5 H 2.146507 2.525896 1.090199 1.743702 0.000000 6 C 2.558902 2.809581 1.504751 2.115383 2.103323 7 O 2.941934 2.888581 2.428306 3.116683 3.079537 8 O 1.404127 1.934378 2.465655 2.788086 3.378033 9 O 2.316689 3.192645 2.791841 2.538098 3.797825 10 H 2.876841 3.609603 3.106006 2.888948 4.185724 11 O 1.392161 2.069131 2.331302 2.578709 2.550615 12 H 1.925879 2.326912 3.181910 3.456221 3.450183 6 7 8 9 10 6 C 0.000000 7 O 1.176031 0.000000 8 O 3.028325 3.046384 0.000000 9 O 3.381069 3.626619 1.428445 0.000000 10 H 3.254213 3.304694 1.858706 0.962825 0.000000 11 O 3.714020 4.284442 2.326873 2.848766 3.678948 12 H 4.453536 4.850985 2.458552 3.109899 3.974946 11 12 11 O 0.000000 12 H 0.959361 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 0.554521 -0.505934 -0.416745 2 1 0 0.233841 -0.837671 -1.410399 3 6 0 -0.478331 -0.877101 0.640363 4 1 0 -0.155388 -0.525189 1.619072 5 1 0 -0.545229 -1.962845 0.712614 6 6 0 -1.869437 -0.360795 0.390311 7 8 0 -2.283750 0.261563 -0.517469 8 8 0 0.698178 0.873385 -0.636774 9 8 0 0.918248 1.540097 0.607220 10 1 0 0.179958 2.158108 0.602469 11 8 0 1.744157 -1.112468 -0.023052 12 1 0 2.431632 -0.870036 -0.646733 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922938 2.1100905 1.6663464 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 313.7860626658 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 = 313.7811076531 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000024 -0.000093 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) = -418.095046250 A.U. after 9 cycles NFock= 9 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 0.000000701 -0.000006326 0.000000988 2 1 0.000001496 -0.000000866 -0.000000504 3 6 0.000000445 0.000001433 -0.000000110 4 1 -0.000001469 0.000000916 0.000000154 5 1 -0.000000992 0.000000322 -0.000000524 6 6 -0.000000391 0.000001830 0.000001759 7 8 0.000001520 -0.000000020 0.000001571 8 8 0.000000892 0.000002469 -0.000001027 9 8 -0.000001163 0.000001025 -0.000000173 10 1 0.000000563 0.000000704 0.000001524 11 8 -0.000001340 0.000000806 -0.000001526 12 1 -0.000000261 -0.000002294 -0.000002131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003095 RMS 0.000000656 Search for a local minimum. Step number 16 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 1.89D-10 DEPred=-3.38D-10 R=-5.59D-01 Trust test=-5.59D-01 RLast= 7.48D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00153 0.00433 0.00761 0.01384 Eigenvalues --- 0.03849 0.05395 0.05718 0.06555 0.09648 Eigenvalues --- 0.12006 0.13875 0.16736 0.18090 0.19631 Eigenvalues --- 0.20341 0.22065 0.24903 0.28477 0.29688 Eigenvalues --- 0.31670 0.33123 0.33921 0.34058 0.35640 Eigenvalues --- 0.44265 0.47268 0.53135 0.56124 1.10681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.53569735D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.21382 -0.19419 -0.08055 0.05661 0.00430 Iteration 1 RMS(Cart)= 0.00001586 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87960 0.00000 0.00000 0.00000 0.00001 2.87961 R3 2.65341 0.00000 -0.00001 0.00000 -0.00001 2.65340 R4 2.63080 0.00000 0.00000 0.00000 0.00001 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93590 0.00000 0.00000 0.00000 -0.00001 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96586 0.00000 0.00000 0.00000 0.00001 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01281 0.00000 0.00000 0.00000 0.00000 2.01281 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88873 0.00000 0.00000 0.00000 0.00000 1.88873 A12 1.87130 0.00000 0.00000 0.00000 0.00001 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12324 0.00000 0.00000 0.00002 0.00002 -3.12322 D2 1.12861 0.00000 0.00000 0.00002 0.00002 1.12864 D3 -0.98021 0.00000 -0.00001 0.00002 0.00002 -0.98020 D4 -1.14769 0.00000 0.00000 0.00002 0.00002 -1.14767 D5 3.10417 0.00000 0.00000 0.00002 0.00002 3.10419 D6 0.99534 0.00000 0.00000 0.00002 0.00002 0.99536 D7 1.03337 0.00000 0.00001 0.00003 0.00003 1.03340 D8 -0.99796 0.00000 0.00001 0.00002 0.00003 -0.99793 D9 -3.10679 0.00000 0.00000 0.00002 0.00003 -3.10676 D10 2.98573 0.00000 0.00000 0.00001 0.00001 2.98574 D11 0.90698 0.00000 0.00000 0.00001 0.00001 0.90699 D12 -1.21257 0.00000 0.00000 0.00000 0.00001 -1.21256 D13 1.06911 0.00000 -0.00002 0.00003 0.00002 1.06913 D14 -3.09967 0.00000 -0.00002 0.00003 0.00001 -3.09967 D15 -0.89693 0.00000 -0.00002 0.00004 0.00001 -0.89692 D16 0.03430 0.00000 -0.00004 0.00001 -0.00003 0.03427 D17 2.19478 0.00000 -0.00004 0.00001 -0.00004 2.19474 D18 -2.09396 0.00000 -0.00004 0.00001 -0.00003 -2.09400 D19 -2.13202 0.00000 0.00001 -0.00003 -0.00002 -2.13204 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.792057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250529 1.065003 0.765037 2 1 0 0.256098 0.815055 -0.301606 3 6 0 1.402058 2.001331 1.110444 4 1 0 1.395024 2.226122 2.176008 5 1 0 1.259434 2.952114 0.596436 6 6 0 2.772364 1.498494 0.744811 7 8 0 3.082885 0.501781 0.203340 8 8 0 0.346094 -0.215634 1.332831 9 8 0 0.563193 -0.104444 2.740298 10 1 0 1.390858 -0.589201 2.824041 11 8 0 -0.913379 1.731249 1.138607 12 1 0 -1.662198 1.155531 0.970698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095552 0.000000 3 C 1.523822 2.171258 0.000000 4 H 2.156132 3.070315 1.089040 0.000000 5 H 2.146510 2.525903 1.090200 1.743702 0.000000 6 C 2.558901 2.809568 1.504750 2.115380 2.103327 7 O 2.941932 2.888570 2.428306 3.116672 3.079550 8 O 1.404120 1.934374 2.465654 2.788077 3.378031 9 O 2.316683 3.192643 2.791847 2.538091 3.797821 10 H 2.876845 3.609610 3.106026 2.888946 4.185739 11 O 1.392164 2.069131 2.331306 2.578726 2.550604 12 H 1.925881 2.326917 3.181913 3.456233 3.450177 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028331 3.046385 0.000000 9 O 3.381097 3.626640 1.428447 0.000000 10 H 3.254263 3.304735 1.858707 0.962825 0.000000 11 O 3.714021 4.284442 2.326875 2.848762 3.678952 12 H 4.453537 4.850983 2.458550 3.109885 3.974937 11 12 11 O 0.000000 12 H 0.959361 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 0.554512 -0.505932 -0.416744 2 1 0 0.233819 -0.837668 -1.410395 3 6 0 -0.478341 -0.877092 0.640369 4 1 0 -0.155402 -0.525163 1.619075 5 1 0 -0.545233 -1.962835 0.712637 6 6 0 -1.869447 -0.360790 0.390308 7 8 0 -2.283752 0.261581 -0.517467 8 8 0 0.698182 0.873379 -0.636773 9 8 0 0.918282 1.540087 0.607219 10 1 0 0.180013 2.158123 0.602470 11 8 0 1.744143 -1.112487 -0.023059 12 1 0 2.431619 -0.870055 -0.646740 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922944 2.1100827 1.6663422 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 313.7859088695 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 = 313.7809538759 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000005 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) = -418.095046250 A.U. after 3 cycles NFock= 3 Conv=0.68D-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 0.000000679 -0.000001306 -0.000001018 2 1 0.000001357 -0.000001127 -0.000000435 3 6 -0.000000731 0.000000839 -0.000000315 4 1 -0.000001502 0.000000896 -0.000000101 5 1 -0.000000942 -0.000000007 -0.000000607 6 6 0.000000318 0.000000829 0.000002755 7 8 0.000001201 0.000000884 0.000001158 8 8 0.000000532 0.000000190 0.000001162 9 8 -0.000000574 0.000000490 -0.000000329 10 1 0.000000112 0.000001148 0.000001212 11 8 -0.000000397 -0.000000814 -0.000001381 12 1 -0.000000054 -0.000002022 -0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002755 RMS 0.000001060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000240 Search for a local minimum. Step number 17 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.15D-11 DEPred=-4.79D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.03D-04 DXMaxT set to 2.52D-01 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00173 0.00426 0.00911 0.01473 Eigenvalues --- 0.03819 0.05177 0.05716 0.07130 0.09401 Eigenvalues --- 0.12000 0.13874 0.16651 0.17635 0.18919 Eigenvalues --- 0.20202 0.20673 0.24041 0.26828 0.29849 Eigenvalues --- 0.31462 0.32965 0.33943 0.34207 0.35534 Eigenvalues --- 0.42699 0.47302 0.53149 0.54825 1.09839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.02666335D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33365 0.77726 0.01487 -0.21250 0.08671 Iteration 1 RMS(Cart)= 0.00004593 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01281 0.00000 0.00000 -0.00001 -0.00001 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88873 0.00000 0.00000 0.00001 0.00001 1.88874 A12 1.87130 0.00000 0.00000 0.00000 -0.00001 1.87130 A13 2.25950 0.00000 0.00000 -0.00001 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12322 0.00000 -0.00002 0.00004 0.00003 -3.12320 D2 1.12864 0.00000 -0.00002 0.00004 0.00002 1.12866 D3 -0.98020 0.00000 -0.00001 0.00005 0.00004 -0.98016 D4 -1.14767 0.00000 -0.00001 0.00004 0.00003 -1.14764 D5 3.10419 0.00000 -0.00001 0.00004 0.00002 3.10422 D6 0.99536 0.00000 -0.00001 0.00004 0.00004 0.99540 D7 1.03340 0.00000 -0.00001 0.00004 0.00003 1.03342 D8 -0.99793 0.00000 -0.00001 0.00004 0.00002 -0.99791 D9 -3.10676 0.00000 -0.00001 0.00004 0.00004 -3.10672 D10 2.98574 0.00000 0.00000 0.00001 0.00002 2.98576 D11 0.90699 0.00000 0.00000 0.00002 0.00002 0.90701 D12 -1.21256 0.00000 0.00000 0.00001 0.00002 -1.21254 D13 1.06913 0.00000 -0.00002 0.00004 0.00001 1.06914 D14 -3.09967 0.00000 -0.00003 0.00004 0.00001 -3.09965 D15 -0.89692 0.00000 -0.00003 0.00004 0.00001 -0.89691 D16 0.03427 0.00000 0.00004 0.00006 0.00010 0.03437 D17 2.19474 0.00000 0.00004 0.00006 0.00010 2.19485 D18 -2.09400 0.00000 0.00004 0.00006 0.00010 -2.09389 D19 -2.13204 0.00000 0.00002 -0.00005 -0.00003 -2.13207 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.952957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250542 1.064994 0.765042 2 1 0 0.256127 0.815040 -0.301600 3 6 0 1.402067 2.001325 1.110458 4 1 0 1.395038 2.226105 2.176024 5 1 0 1.259439 2.952113 0.596459 6 6 0 2.772370 1.498496 0.744799 7 8 0 3.082877 0.501833 0.203227 8 8 0 0.346100 -0.215635 1.332846 9 8 0 0.563154 -0.104432 2.740320 10 1 0 1.390809 -0.589201 2.824097 11 8 0 -0.913373 1.731243 1.138590 12 1 0 -1.662189 1.155519 0.970684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095552 0.000000 3 C 1.523823 2.171257 0.000000 4 H 2.156135 3.070316 1.089039 0.000000 5 H 2.146512 2.525911 1.090200 1.743703 0.000000 6 C 2.558897 2.809544 1.504750 2.115387 2.103323 7 O 2.941923 2.888505 2.428305 3.116703 3.079517 8 O 1.404117 1.934374 2.465651 2.788066 3.378029 9 O 2.316681 3.192644 2.791852 2.538083 3.797818 10 H 2.876852 3.609623 3.106044 2.888939 4.185754 11 O 1.392165 2.069132 2.331309 2.578744 2.550597 12 H 1.925882 2.326923 3.181916 3.456245 3.450175 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028338 3.046432 0.000000 9 O 3.381142 3.626762 1.428448 0.000000 10 H 3.254331 3.304906 1.858708 0.962826 0.000000 11 O 3.714020 4.284433 2.326874 2.848750 3.678947 12 H 4.453534 4.850973 2.458546 3.109861 3.974919 11 12 11 O 0.000000 12 H 0.959362 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 0.554471 -0.505944 -0.416736 2 1 0 0.233730 -0.837674 -1.410373 3 6 0 -0.478376 -0.877030 0.640411 4 1 0 -0.155406 -0.525087 1.619100 5 1 0 -0.545314 -1.962769 0.712709 6 6 0 -1.869465 -0.360686 0.390346 7 8 0 -2.283775 0.261594 -0.517490 8 8 0 0.698215 0.873353 -0.636784 9 8 0 0.918414 1.540057 0.607194 10 1 0 0.180197 2.158156 0.602465 11 8 0 1.744079 -1.112566 -0.023077 12 1 0 2.431554 -0.870173 -0.646775 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922974 2.1100437 1.6663315 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 313.7853573044 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 = 313.7804023541 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000006 0.000021 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) = -418.095046250 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 0.000000752 0.000000709 -0.000001273 2 1 0.000001337 -0.000001217 -0.000000203 3 6 -0.000001123 -0.000000050 0.000000847 4 1 -0.000001748 0.000000868 -0.000000118 5 1 -0.000000662 -0.000000174 -0.000000581 6 6 0.000000239 0.000002007 -0.000000178 7 8 0.000001191 0.000000466 0.000002729 8 8 0.000000727 -0.000001119 0.000001661 9 8 -0.000000506 0.000000457 -0.000000483 10 1 -0.000000187 0.000001188 0.000001260 11 8 -0.000000179 -0.000001276 -0.000001558 12 1 0.000000160 -0.000001858 -0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002729 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001113 RMS 0.000000309 Search for a local minimum. Step number 18 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.22D-10 DEPred=-6.95D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 2.02D-04 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00277 0.00503 0.00932 0.01462 Eigenvalues --- 0.02832 0.04823 0.05724 0.06276 0.09045 Eigenvalues --- 0.12009 0.13491 0.14581 0.16838 0.16939 Eigenvalues --- 0.20218 0.20644 0.24304 0.26397 0.28608 Eigenvalues --- 0.31430 0.32836 0.33933 0.34076 0.35636 Eigenvalues --- 0.41519 0.47349 0.52677 0.53168 1.06569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.33420185D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35925 0.44041 0.26769 -0.08334 0.01599 Iteration 1 RMS(Cart)= 0.00005093 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 -0.00001 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00001 0.00000 0.00001 2.01281 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88874 0.00000 -0.00001 0.00000 -0.00001 1.88873 A12 1.87130 0.00000 0.00000 0.00000 0.00001 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12320 0.00000 -0.00003 0.00000 -0.00003 -3.12323 D2 1.12866 0.00000 -0.00003 0.00000 -0.00003 1.12863 D3 -0.98016 0.00000 -0.00004 -0.00001 -0.00004 -0.98020 D4 -1.14764 0.00000 -0.00003 0.00000 -0.00003 -1.14767 D5 3.10422 0.00000 -0.00002 0.00000 -0.00003 3.10419 D6 0.99540 0.00000 -0.00004 0.00000 -0.00004 0.99536 D7 1.03342 0.00000 -0.00003 0.00000 -0.00003 1.03339 D8 -0.99791 0.00000 -0.00003 0.00000 -0.00003 -0.99794 D9 -3.10672 0.00000 -0.00004 0.00000 -0.00004 -3.10677 D10 2.98576 0.00000 -0.00002 -0.00001 -0.00003 2.98573 D11 0.90701 0.00000 -0.00002 -0.00001 -0.00003 0.90698 D12 -1.21254 0.00000 -0.00002 -0.00001 -0.00003 -1.21257 D13 1.06914 0.00000 -0.00001 0.00000 -0.00001 1.06913 D14 -3.09965 0.00000 -0.00001 0.00000 -0.00001 -3.09966 D15 -0.89691 0.00000 -0.00001 0.00000 -0.00001 -0.89691 D16 0.03437 0.00000 -0.00008 -0.00001 -0.00008 0.03428 D17 2.19485 0.00000 -0.00008 -0.00001 -0.00009 2.19476 D18 -2.09389 0.00000 -0.00008 -0.00001 -0.00009 -2.09398 D19 -2.13207 0.00000 0.00003 0.00002 0.00004 -2.13202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.498956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250527 1.065002 0.765037 2 1 0 0.256097 0.815055 -0.301607 3 6 0 1.402056 2.001330 1.110446 4 1 0 1.395018 2.226126 2.176009 5 1 0 1.259437 2.952111 0.596433 6 6 0 2.772363 1.498488 0.744821 7 8 0 3.082883 0.501778 0.203344 8 8 0 0.346089 -0.215634 1.332831 9 8 0 0.563199 -0.104446 2.740295 10 1 0 1.390871 -0.589194 2.824030 11 8 0 -0.913380 1.731251 1.138606 12 1 0 -1.662200 1.155533 0.970698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095552 0.000000 3 C 1.523823 2.171259 0.000000 4 H 2.156133 3.070316 1.089040 0.000000 5 H 2.146511 2.525901 1.090200 1.743702 0.000000 6 C 2.558901 2.809571 1.504750 2.115381 2.103327 7 O 2.941931 2.888570 2.428306 3.116677 3.079547 8 O 1.404119 1.934375 2.465654 2.788081 3.378031 9 O 2.316682 3.192642 2.791842 2.538092 3.797820 10 H 2.876839 3.609603 3.106012 2.888941 4.185727 11 O 1.392165 2.069132 2.331305 2.578722 2.550605 12 H 1.925881 2.326918 3.181913 3.456230 3.450178 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028329 3.046386 0.000000 9 O 3.381083 3.626629 1.428445 0.000000 10 H 3.254235 3.304712 1.858707 0.962826 0.000000 11 O 3.714021 4.284442 2.326875 2.848768 3.678954 12 H 4.453537 4.850984 2.458549 3.109892 3.974942 11 12 11 O 0.000000 12 H 0.959362 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 0.554517 -0.505929 -0.416745 2 1 0 0.233828 -0.837667 -1.410396 3 6 0 -0.478336 -0.877095 0.640368 4 1 0 -0.155396 -0.525171 1.619075 5 1 0 -0.545226 -1.962839 0.712630 6 6 0 -1.869442 -0.360794 0.390309 7 8 0 -2.283751 0.261570 -0.517470 8 8 0 0.698181 0.873382 -0.636772 9 8 0 0.918263 1.540093 0.607219 10 1 0 0.179981 2.158114 0.602471 11 8 0 1.744150 -1.112480 -0.023057 12 1 0 2.431627 -0.870043 -0.646735 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922921 2.1100865 1.6663444 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 313.7859852079 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 = 313.7810302015 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000007 -0.000024 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) = -418.095046250 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000000683 -0.000000403 -0.000000792 2 1 0.000001329 -0.000001124 -0.000000228 3 6 -0.000000696 0.000000577 -0.000000444 4 1 -0.000001459 0.000000789 -0.000000163 5 1 -0.000000916 -0.000000040 -0.000000578 6 6 0.000000321 0.000000505 0.000002232 7 8 0.000001004 0.000001369 0.000001656 8 8 0.000000817 -0.000000324 0.000000118 9 8 -0.000000377 0.000000535 0.000000622 10 1 -0.000000324 0.000001185 0.000001228 11 8 -0.000000586 -0.000001345 -0.000001653 12 1 0.000000204 -0.000001724 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000139 Search for a local minimum. Step number 19 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.54D-10 DEPred=-4.50D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.97D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00439 0.00679 0.01054 0.01305 Eigenvalues --- 0.04234 0.05512 0.05755 0.06800 0.08279 Eigenvalues --- 0.11021 0.12548 0.14162 0.16740 0.17278 Eigenvalues --- 0.20113 0.20816 0.24391 0.25221 0.28319 Eigenvalues --- 0.31649 0.32500 0.33934 0.34157 0.35880 Eigenvalues --- 0.40764 0.47216 0.51910 0.53140 1.03010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.85235416D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52764 0.42815 0.07052 -0.11610 0.08979 Iteration 1 RMS(Cart)= 0.00004539 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01281 0.00000 -0.00001 0.00000 -0.00001 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88873 0.00000 0.00001 0.00000 0.00001 1.88874 A12 1.87130 0.00000 0.00000 0.00000 0.00000 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12323 0.00000 0.00003 0.00001 0.00004 -3.12319 D2 1.12863 0.00000 0.00003 0.00001 0.00004 1.12867 D3 -0.98020 0.00000 0.00004 0.00001 0.00005 -0.98015 D4 -1.14767 0.00000 0.00003 0.00001 0.00004 -1.14763 D5 3.10419 0.00000 0.00003 0.00001 0.00004 3.10422 D6 0.99536 0.00000 0.00004 0.00001 0.00004 0.99540 D7 1.03339 0.00000 0.00003 0.00000 0.00004 1.03343 D8 -0.99794 0.00000 0.00003 0.00000 0.00003 -0.99790 D9 -3.10677 0.00000 0.00004 0.00001 0.00004 -3.10672 D10 2.98573 0.00000 0.00002 0.00000 0.00002 2.98575 D11 0.90698 0.00000 0.00002 0.00000 0.00002 0.90700 D12 -1.21257 0.00000 0.00002 0.00000 0.00002 -1.21255 D13 1.06913 0.00000 0.00000 0.00000 0.00000 1.06913 D14 -3.09966 0.00000 0.00000 0.00000 0.00001 -3.09966 D15 -0.89691 0.00000 0.00000 0.00000 0.00000 -0.89691 D16 0.03428 0.00000 0.00005 0.00000 0.00005 0.03434 D17 2.19476 0.00000 0.00006 0.00000 0.00006 2.19482 D18 -2.09398 0.00000 0.00006 0.00000 0.00006 -2.09392 D19 -2.13202 0.00000 -0.00003 0.00000 -0.00003 -2.13205 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.859078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250540 1.064995 0.765040 2 1 0 0.256125 0.815039 -0.301601 3 6 0 1.402065 2.001325 1.110457 4 1 0 1.395038 2.226100 2.176024 5 1 0 1.259435 2.952115 0.596463 6 6 0 2.772369 1.498497 0.744795 7 8 0 3.082876 0.501824 0.203243 8 8 0 0.346097 -0.215635 1.332847 9 8 0 0.563159 -0.104433 2.740318 10 1 0 1.390820 -0.589194 2.824088 11 8 0 -0.913374 1.731245 1.138590 12 1 0 -1.662190 1.155523 0.970680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523823 2.171258 0.000000 4 H 2.156134 3.070316 1.089039 0.000000 5 H 2.146511 2.525914 1.090200 1.743703 0.000000 6 C 2.558897 2.809545 1.504751 2.115387 2.103325 7 O 2.941922 2.888511 2.428305 3.116696 3.079527 8 O 1.404120 1.934375 2.465652 2.788064 3.378031 9 O 2.316682 3.192643 2.791850 2.538077 3.797816 10 H 2.876849 3.609618 3.106034 2.888925 4.185744 11 O 1.392165 2.069133 2.331307 2.578743 2.550593 12 H 1.925881 2.326920 3.181914 3.456245 3.450170 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028341 3.046427 0.000000 9 O 3.381139 3.626744 1.428445 0.000000 10 H 3.254319 3.304876 1.858707 0.962826 0.000000 11 O 3.714020 4.284432 2.326874 2.848753 3.678947 12 H 4.453534 4.850972 2.458547 3.109869 3.974925 11 12 11 O 0.000000 12 H 0.959362 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 0.554475 -0.505943 -0.416737 2 1 0 0.233740 -0.837672 -1.410376 3 6 0 -0.478371 -0.877037 0.640407 4 1 0 -0.155406 -0.525088 1.619096 5 1 0 -0.545298 -1.962776 0.712708 6 6 0 -1.869465 -0.360703 0.390339 7 8 0 -2.283771 0.261594 -0.517487 8 8 0 0.698213 0.873358 -0.636781 9 8 0 0.918397 1.540062 0.607197 10 1 0 0.180167 2.158146 0.602469 11 8 0 1.744086 -1.112557 -0.023075 12 1 0 2.431560 -0.870162 -0.646773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922937 2.1100502 1.6663331 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 313.7854458408 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 = 313.7804908806 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000006 0.000022 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) = -418.095046250 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000416 -0.000000565 -0.000000344 2 1 0.000001349 -0.000001088 -0.000000208 3 6 -0.000000469 0.000000049 0.000000288 4 1 -0.000001638 0.000000911 0.000000013 5 1 -0.000000674 -0.000000117 -0.000000613 6 6 -0.000000041 0.000001657 -0.000000041 7 8 0.000001192 0.000000787 0.000002931 8 8 0.000000550 -0.000000458 -0.000000148 9 8 -0.000000190 0.000000666 0.000000547 10 1 -0.000000178 0.000001144 0.000001366 11 8 -0.000000605 -0.000001293 -0.000001805 12 1 0.000000289 -0.000001693 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002931 RMS 0.000001033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000196 Search for a local minimum. Step number 20 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.33D-10 DEPred=-1.86D-11 R= 7.17D+00 Trust test= 7.17D+00 RLast= 1.64D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00323 0.00539 0.00774 0.01191 Eigenvalues --- 0.02558 0.04266 0.05678 0.05932 0.08100 Eigenvalues --- 0.10337 0.12760 0.14196 0.14958 0.16969 Eigenvalues --- 0.19230 0.20364 0.22438 0.24396 0.27199 Eigenvalues --- 0.31808 0.32364 0.33979 0.34339 0.35724 Eigenvalues --- 0.42181 0.46450 0.52772 0.53139 1.01720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.34008060D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25716 0.52955 0.11608 0.04833 0.04888 Iteration 1 RMS(Cart)= 0.00002864 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00000 0.00000 0.00000 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A12 1.87130 0.00000 0.00000 0.00000 0.00000 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12319 0.00000 -0.00003 0.00000 -0.00003 -3.12322 D2 1.12867 0.00000 -0.00002 0.00000 -0.00003 1.12864 D3 -0.98015 0.00000 -0.00003 0.00000 -0.00003 -0.98019 D4 -1.14763 0.00000 -0.00003 0.00000 -0.00003 -1.14766 D5 3.10422 0.00000 -0.00002 0.00000 -0.00002 3.10420 D6 0.99540 0.00000 -0.00003 0.00000 -0.00003 0.99537 D7 1.03343 0.00000 -0.00002 0.00000 -0.00003 1.03340 D8 -0.99790 0.00000 -0.00002 0.00000 -0.00002 -0.99793 D9 -3.10672 0.00000 -0.00003 0.00000 -0.00003 -3.10675 D10 2.98575 0.00000 -0.00001 0.00000 -0.00001 2.98574 D11 0.90700 0.00000 -0.00001 0.00000 -0.00002 0.90699 D12 -1.21255 0.00000 -0.00001 0.00000 -0.00001 -1.21256 D13 1.06913 0.00000 0.00000 0.00000 0.00000 1.06913 D14 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D15 -0.89691 0.00000 0.00000 0.00000 0.00000 -0.89691 D16 0.03434 0.00000 -0.00003 0.00000 -0.00003 0.03431 D17 2.19482 0.00000 -0.00003 0.00000 -0.00003 2.19478 D18 -2.09392 0.00000 -0.00003 0.00000 -0.00003 -2.09395 D19 -2.13205 0.00000 0.00002 -0.00001 0.00001 -2.13204 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.643030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250533 1.065000 0.765038 2 1 0 0.256107 0.815050 -0.301605 3 6 0 1.402060 2.001329 1.110450 4 1 0 1.395024 2.226119 2.176014 5 1 0 1.259437 2.952113 0.596441 6 6 0 2.772366 1.498491 0.744813 7 8 0 3.082880 0.501795 0.203306 8 8 0 0.346093 -0.215634 1.332838 9 8 0 0.563186 -0.104440 2.740304 10 1 0 1.390849 -0.589201 2.824053 11 8 0 -0.913378 1.731249 1.138601 12 1 0 -1.662195 1.155529 0.970692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523823 2.171258 0.000000 4 H 2.156134 3.070316 1.089040 0.000000 5 H 2.146510 2.525905 1.090200 1.743703 0.000000 6 C 2.558899 2.809562 1.504751 2.115384 2.103327 7 O 2.941927 2.888547 2.428305 3.116685 3.079538 8 O 1.404119 1.934375 2.465653 2.788075 3.378031 9 O 2.316682 3.192643 2.791845 2.538087 3.797819 10 H 2.876846 3.609611 3.106028 2.888945 4.185741 11 O 1.392165 2.069132 2.331306 2.578729 2.550602 12 H 1.925881 2.326919 3.181913 3.456235 3.450176 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028333 3.046399 0.000000 9 O 3.381102 3.626670 1.428445 0.000000 10 H 3.254272 3.304777 1.858707 0.962826 0.000000 11 O 3.714021 4.284438 2.326874 2.848762 3.678953 12 H 4.453535 4.850978 2.458548 3.109883 3.974935 11 12 11 O 0.000000 12 H 0.959362 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 0.554501 -0.505934 -0.416742 2 1 0 0.233795 -0.837669 -1.410389 3 6 0 -0.478349 -0.877074 0.640382 4 1 0 -0.155399 -0.525143 1.619083 5 1 0 -0.545253 -1.962816 0.712657 6 6 0 -1.869450 -0.360759 0.390321 7 8 0 -2.283757 0.261578 -0.517477 8 8 0 0.698192 0.873373 -0.636775 9 8 0 0.918312 1.540081 0.607211 10 1 0 0.180054 2.158132 0.602466 11 8 0 1.744127 -1.112508 -0.023064 12 1 0 2.431602 -0.870086 -0.646750 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922923 2.1100741 1.6663409 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 313.7857995665 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 = 313.7808445815 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000004 -0.000014 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) = -418.095046250 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 0.000000631 -0.000000474 -0.000000366 2 1 0.000001363 -0.000001138 -0.000000454 3 6 -0.000000731 0.000000408 0.000000106 4 1 -0.000001548 0.000000735 -0.000000441 5 1 -0.000000774 -0.000000081 -0.000000547 6 6 0.000000188 0.000000523 0.000002033 7 8 0.000001065 0.000001550 0.000001488 8 8 0.000001216 -0.000000226 0.000000039 9 8 -0.000000716 0.000000430 0.000000974 10 1 -0.000000385 0.000001357 0.000000988 11 8 -0.000000433 -0.000001317 -0.000001807 12 1 0.000000125 -0.000001767 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000230 Search for a local minimum. Step number 21 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 7.57D-11 DEPred=-3.64D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.03D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00185 0.00385 0.00408 0.02089 Eigenvalues --- 0.02278 0.03726 0.05064 0.05764 0.08351 Eigenvalues --- 0.10031 0.13131 0.14310 0.15720 0.17066 Eigenvalues --- 0.19276 0.20644 0.22415 0.24457 0.27585 Eigenvalues --- 0.30953 0.32142 0.33964 0.34380 0.35093 Eigenvalues --- 0.41101 0.46892 0.51878 0.53113 1.02444 Eigenvalue 1 is 4.76D-06 Eigenvector: D11 D18 D16 D10 D17 1 0.37482 -0.30955 -0.27267 0.27240 -0.26365 D12 D8 D7 D9 D2 1 0.26321 0.25900 0.25662 0.25072 0.23210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.76243009D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17778 0.42914 0.21832 0.00870 0.16606 Iteration 1 RMS(Cart)= 0.00000777 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00000 0.00000 0.00000 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A12 1.87130 0.00000 0.00000 0.00000 0.00000 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12322 0.00000 0.00001 0.00000 0.00001 -3.12321 D2 1.12864 0.00000 0.00001 0.00000 0.00001 1.12865 D3 -0.98019 0.00000 0.00001 0.00000 0.00001 -0.98018 D4 -1.14766 0.00000 0.00001 0.00000 0.00001 -1.14765 D5 3.10420 0.00000 0.00001 0.00000 0.00001 3.10421 D6 0.99537 0.00000 0.00001 0.00000 0.00001 0.99538 D7 1.03340 0.00000 0.00001 0.00000 0.00001 1.03341 D8 -0.99793 0.00000 0.00001 0.00000 0.00001 -0.99792 D9 -3.10675 0.00000 0.00001 0.00000 0.00001 -3.10674 D10 2.98574 0.00000 0.00000 0.00000 0.00000 2.98575 D11 0.90699 0.00000 0.00001 0.00000 0.00000 0.90699 D12 -1.21256 0.00000 0.00000 0.00000 0.00000 -1.21256 D13 1.06913 0.00000 0.00000 0.00000 0.00000 1.06913 D14 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D15 -0.89691 0.00000 0.00000 0.00000 0.00000 -0.89691 D16 0.03431 0.00000 0.00000 0.00000 0.00000 0.03431 D17 2.19478 0.00000 0.00000 0.00000 0.00000 2.19479 D18 -2.09395 0.00000 0.00000 0.00000 0.00000 -2.09395 D19 -2.13204 0.00000 0.00000 0.00000 0.00000 -2.13204 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 0.000008 0.000004 NO Predicted change in Energy=-1.754557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250535 1.064998 0.765039 2 1 0 0.256112 0.815047 -0.301604 3 6 0 1.402061 2.001328 1.110451 4 1 0 1.395029 2.226113 2.176016 5 1 0 1.259435 2.952114 0.596448 6 6 0 2.772367 1.498494 0.744806 7 8 0 3.082879 0.501802 0.203291 8 8 0 0.346094 -0.215634 1.332840 9 8 0 0.563178 -0.104439 2.740308 10 1 0 1.390841 -0.589199 2.824062 11 8 0 -0.913376 1.731248 1.138598 12 1 0 -1.662194 1.155527 0.970689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523823 2.171258 0.000000 4 H 2.156134 3.070316 1.089040 0.000000 5 H 2.146510 2.525907 1.090200 1.743703 0.000000 6 C 2.558899 2.809557 1.504751 2.115384 2.103326 7 O 2.941925 2.888538 2.428305 3.116686 3.079537 8 O 1.404119 1.934375 2.465653 2.788072 3.378031 9 O 2.316682 3.192643 2.791847 2.538085 3.797818 10 H 2.876846 3.609613 3.106029 2.888938 4.185741 11 O 1.392165 2.069132 2.331306 2.578733 2.550598 12 H 1.925881 2.326919 3.181913 3.456238 3.450173 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028336 3.046406 0.000000 9 O 3.381114 3.626690 1.428445 0.000000 10 H 3.254287 3.304803 1.858707 0.962826 0.000000 11 O 3.714020 4.284436 2.326874 2.848759 3.678951 12 H 4.453535 4.850977 2.458548 3.109878 3.974932 11 12 11 O 0.000000 12 H 0.959362 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 0.554494 -0.505936 -0.416741 2 1 0 0.233780 -0.837669 -1.410385 3 6 0 -0.478355 -0.877064 0.640388 4 1 0 -0.155402 -0.525128 1.619086 5 1 0 -0.545264 -1.962806 0.712670 6 6 0 -1.869455 -0.360746 0.390325 7 8 0 -2.283761 0.261585 -0.517478 8 8 0 0.698198 0.873369 -0.636777 9 8 0 0.918335 1.540075 0.607208 10 1 0 0.180086 2.158135 0.602468 11 8 0 1.744115 -1.112522 -0.023067 12 1 0 2.431591 -0.870107 -0.646756 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922927 2.1100675 1.6663384 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 313.7856950765 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 = 313.7807400983 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.095046250 A.U. after 3 cycles NFock= 3 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 0.000000409 -0.000000264 -0.000000372 2 1 0.000001357 -0.000001149 -0.000000345 3 6 -0.000000684 0.000000284 -0.000000016 4 1 -0.000001529 0.000000815 -0.000000248 5 1 -0.000000797 0.000000004 -0.000000601 6 6 0.000000135 0.000000832 0.000001198 7 8 0.000001146 0.000001218 0.000002292 8 8 0.000000702 -0.000000423 0.000000158 9 8 -0.000000181 0.000000489 0.000000468 10 1 -0.000000323 0.000001292 0.000001227 11 8 -0.000000387 -0.000001340 -0.000001769 12 1 0.000000151 -0.000001758 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000078 Search for a local minimum. Step number 22 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.72D-11 DEPred=-1.75D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.73D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00359 0.00490 0.00882 0.02263 Eigenvalues --- 0.04255 0.05027 0.05829 0.06601 0.08792 Eigenvalues --- 0.09801 0.13185 0.13766 0.15581 0.16765 Eigenvalues --- 0.19543 0.19896 0.22763 0.25221 0.26936 Eigenvalues --- 0.30150 0.30844 0.33806 0.34197 0.35329 Eigenvalues --- 0.41721 0.46640 0.50719 0.53331 1.02220 Eigenvalue 1 is 8.26D-06 Eigenvector: D15 D13 D14 D19 D18 1 0.44916 0.44440 0.43607 0.39934 -0.22914 D16 D17 D2 D11 D1 1 -0.17521 -0.15334 0.14238 0.13178 0.12941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.28574044D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.32746 0.14909 0.24267 0.26215 0.01862 Iteration 1 RMS(Cart)= 0.00000258 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00000 0.00000 0.00000 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88874 0.00000 0.00000 0.00000 0.00000 1.88873 A12 1.87130 0.00000 0.00000 0.00000 0.00000 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89485 D1 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D2 1.12865 0.00000 0.00000 0.00000 0.00000 1.12865 D3 -0.98018 0.00000 0.00000 0.00000 0.00000 -0.98018 D4 -1.14765 0.00000 0.00000 0.00000 0.00000 -1.14765 D5 3.10421 0.00000 0.00000 0.00000 0.00000 3.10420 D6 0.99538 0.00000 0.00000 0.00000 -0.00001 0.99538 D7 1.03341 0.00000 0.00000 0.00000 0.00000 1.03341 D8 -0.99792 0.00000 0.00000 0.00000 0.00000 -0.99792 D9 -3.10674 0.00000 0.00000 0.00000 -0.00001 -3.10675 D10 2.98575 0.00000 0.00000 0.00000 0.00000 2.98575 D11 0.90699 0.00000 0.00000 0.00001 0.00000 0.90700 D12 -1.21256 0.00000 0.00000 0.00000 0.00000 -1.21256 D13 1.06913 0.00000 0.00000 -0.00001 -0.00001 1.06912 D14 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09967 D15 -0.89691 0.00000 0.00000 0.00000 0.00000 -0.89692 D16 0.03431 0.00000 0.00000 0.00000 0.00000 0.03431 D17 2.19479 0.00000 0.00000 0.00000 0.00000 2.19478 D18 -2.09395 0.00000 0.00000 0.00000 0.00000 -2.09395 D19 -2.13204 0.00000 0.00000 0.00000 0.00000 -2.13204 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.873485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250534 1.065000 0.765038 2 1 0 0.256109 0.815049 -0.301604 3 6 0 1.402061 2.001328 1.110450 4 1 0 1.395028 2.226114 2.176015 5 1 0 1.259436 2.952114 0.596446 6 6 0 2.772366 1.498493 0.744808 7 8 0 3.082880 0.501800 0.203295 8 8 0 0.346096 -0.215635 1.332838 9 8 0 0.563179 -0.104440 2.740307 10 1 0 1.390843 -0.589197 2.824061 11 8 0 -0.913377 1.731246 1.138601 12 1 0 -1.662195 1.155528 0.970689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523822 2.171258 0.000000 4 H 2.156133 3.070316 1.089039 0.000000 5 H 2.146510 2.525907 1.090200 1.743703 0.000000 6 C 2.558899 2.809559 1.504751 2.115383 2.103326 7 O 2.941927 2.888544 2.428305 3.116685 3.079537 8 O 1.404120 1.934375 2.465653 2.788072 3.378031 9 O 2.316683 3.192643 2.791848 2.538086 3.797819 10 H 2.876847 3.609614 3.106028 2.888938 4.185740 11 O 1.392164 2.069132 2.331306 2.578731 2.550601 12 H 1.925881 2.326917 3.181913 3.456238 3.450175 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028333 3.046403 0.000000 9 O 3.381112 3.626686 1.428446 0.000000 10 H 3.254282 3.304796 1.858707 0.962825 0.000000 11 O 3.714020 4.284437 2.326874 2.848757 3.678948 12 H 4.453535 4.850978 2.458550 3.109879 3.974933 11 12 11 O 0.000000 12 H 0.959362 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 0.554496 -0.505937 -0.416741 2 1 0 0.233785 -0.837670 -1.410386 3 6 0 -0.478354 -0.877068 0.640386 4 1 0 -0.155402 -0.525132 1.619084 5 1 0 -0.545263 -1.962809 0.712666 6 6 0 -1.869453 -0.360749 0.390324 7 8 0 -2.283760 0.261584 -0.517477 8 8 0 0.698195 0.873370 -0.636777 9 8 0 0.918331 1.540076 0.607209 10 1 0 0.180079 2.158132 0.602470 11 8 0 1.744119 -1.112517 -0.023066 12 1 0 2.431593 -0.870103 -0.646755 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922950 2.1100687 1.6663389 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 313.7857250126 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 = 313.7807700326 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.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) = -418.095046250 A.U. after 2 cycles NFock= 2 Conv=0.37D-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 0.000000468 -0.000001604 -0.000000445 2 1 0.000001404 -0.000001082 -0.000000402 3 6 -0.000000486 0.000000501 0.000000233 4 1 -0.000001586 0.000000907 -0.000000052 5 1 -0.000000789 0.000000039 -0.000000624 6 6 0.000000078 0.000001327 0.000001383 7 8 0.000001236 0.000000753 0.000001864 8 8 0.000000726 0.000000184 0.000000461 9 8 -0.000000622 0.000000632 0.000000024 10 1 0.000000004 0.000001059 0.000001277 11 8 -0.000000471 -0.000000716 -0.000001673 12 1 0.000000038 -0.000002001 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002047 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000130 Search for a local minimum. Step number 23 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.54D-11 DEPred=-1.87D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 1.74D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00174 0.00649 0.00859 0.01527 Eigenvalues --- 0.04535 0.05273 0.05614 0.06047 0.09023 Eigenvalues --- 0.10270 0.13829 0.15632 0.16852 0.17861 Eigenvalues --- 0.18827 0.20355 0.23009 0.26045 0.28404 Eigenvalues --- 0.30371 0.31283 0.33542 0.34059 0.35188 Eigenvalues --- 0.42087 0.46176 0.50042 0.53318 1.03426 Eigenvalue 1 is 6.28D-05 Eigenvector: D13 D15 D14 D4 D19 1 0.45221 0.37367 0.34576 -0.26990 0.25568 D5 D11 A6 A13 A12 1 -0.23687 0.21767 0.18937 0.18864 -0.18159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.58337136D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20944 0.44902 0.16028 0.13785 0.04341 Iteration 1 RMS(Cart)= 0.00000250 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 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00000 0.00000 0.00000 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88873 0.00000 0.00000 0.00000 0.00000 1.88874 A12 1.87130 0.00000 0.00000 0.00000 0.00000 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89485 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D2 1.12865 0.00000 0.00000 0.00000 0.00000 1.12865 D3 -0.98018 0.00000 0.00000 0.00000 0.00000 -0.98018 D4 -1.14765 0.00000 0.00000 0.00000 0.00000 -1.14765 D5 3.10420 0.00000 0.00000 0.00000 0.00000 3.10421 D6 0.99538 0.00000 0.00000 0.00000 0.00001 0.99538 D7 1.03341 0.00000 0.00000 0.00000 0.00000 1.03341 D8 -0.99792 0.00000 0.00000 0.00000 0.00000 -0.99792 D9 -3.10675 0.00000 0.00000 0.00000 0.00000 -3.10674 D10 2.98575 0.00000 0.00000 0.00000 0.00000 2.98575 D11 0.90700 0.00000 0.00000 0.00000 0.00000 0.90699 D12 -1.21256 0.00000 0.00000 0.00000 0.00000 -1.21256 D13 1.06912 0.00000 0.00000 0.00000 0.00001 1.06913 D14 -3.09967 0.00000 0.00000 0.00000 0.00001 -3.09966 D15 -0.89692 0.00000 0.00000 0.00000 0.00001 -0.89691 D16 0.03431 0.00000 0.00000 0.00000 0.00000 0.03431 D17 2.19478 0.00000 0.00000 0.00000 0.00000 2.19479 D18 -2.09395 0.00000 0.00000 0.00000 0.00000 -2.09395 D19 -2.13204 0.00000 0.00000 0.00000 0.00000 -2.13204 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.694146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250535 1.064999 0.765038 2 1 0 0.256112 0.815047 -0.301604 3 6 0 1.402061 2.001328 1.110451 4 1 0 1.395029 2.226113 2.176016 5 1 0 1.259435 2.952114 0.596448 6 6 0 2.772367 1.498493 0.744807 7 8 0 3.082879 0.501802 0.203291 8 8 0 0.346094 -0.215634 1.332840 9 8 0 0.563177 -0.104439 2.740308 10 1 0 1.390841 -0.589197 2.824062 11 8 0 -0.913376 1.731247 1.138598 12 1 0 -1.662193 1.155527 0.970690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523822 2.171258 0.000000 4 H 2.156133 3.070316 1.089039 0.000000 5 H 2.146510 2.525907 1.090200 1.743703 0.000000 6 C 2.558898 2.809557 1.504751 2.115384 2.103327 7 O 2.941925 2.888538 2.428305 3.116686 3.079537 8 O 1.404119 1.934375 2.465653 2.788071 3.378031 9 O 2.316682 3.192643 2.791847 2.538084 3.797818 10 H 2.876845 3.609612 3.106028 2.888936 4.185739 11 O 1.392165 2.069132 2.331306 2.578733 2.550598 12 H 1.925881 2.326919 3.181913 3.456237 3.450173 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028335 3.046406 0.000000 9 O 3.381114 3.626690 1.428445 0.000000 10 H 3.254284 3.304801 1.858707 0.962826 0.000000 11 O 3.714020 4.284436 2.326874 2.848759 3.678950 12 H 4.453535 4.850976 2.458547 3.109877 3.974930 11 12 11 O 0.000000 12 H 0.959362 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 0.554493 -0.505937 -0.416741 2 1 0 0.233780 -0.837670 -1.410385 3 6 0 -0.478355 -0.877064 0.640388 4 1 0 -0.155402 -0.525127 1.619086 5 1 0 -0.545265 -1.962806 0.712671 6 6 0 -1.869455 -0.360745 0.390325 7 8 0 -2.283760 0.261584 -0.517479 8 8 0 0.698198 0.873369 -0.636777 9 8 0 0.918336 1.540075 0.607208 10 1 0 0.180085 2.158133 0.602468 11 8 0 1.744115 -1.112522 -0.023067 12 1 0 2.431590 -0.870106 -0.646755 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922934 2.1100678 1.6663388 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 313.7857160652 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 = 313.7807610858 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.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) = -418.095046250 A.U. after 2 cycles NFock= 2 Conv=0.44D-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 0.000000054 -0.000000498 -0.000000305 2 1 0.000001391 -0.000001152 -0.000000393 3 6 -0.000000539 0.000000168 0.000000099 4 1 -0.000001546 0.000000923 -0.000000017 5 1 -0.000000729 0.000000130 -0.000000674 6 6 -0.000000018 0.000001019 0.000000919 7 8 0.000001314 0.000001045 0.000002340 8 8 0.000000871 -0.000000353 0.000000135 9 8 -0.000000479 0.000000607 0.000000364 10 1 -0.000000109 0.000001149 0.000001313 11 8 -0.000000277 -0.000001220 -0.000001725 12 1 0.000000069 -0.000001819 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000083 Search for a local minimum. Step number 24 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 DE= 1.15D-11 DEPred=-1.69D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00007 0.00392 0.00723 0.01094 0.01815 Eigenvalues --- 0.03646 0.05063 0.05656 0.06114 0.08864 Eigenvalues --- 0.10370 0.13135 0.15589 0.16480 0.17589 Eigenvalues --- 0.18790 0.20771 0.23107 0.26040 0.28947 Eigenvalues --- 0.30312 0.32269 0.33371 0.34067 0.34684 Eigenvalues --- 0.42138 0.45449 0.49313 0.53188 1.02276 Eigenvalue 1 is 7.27D-05 Eigenvector: D3 D9 D2 D1 D8 1 0.41021 0.37967 0.29349 0.28922 0.26295 D7 D6 D13 D16 D11 1 0.25868 0.25091 0.19239 -0.17943 0.17725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.09345203D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08907 0.21793 0.50070 0.13208 0.06022 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 0.00000 0.00000 2.65340 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63081 R5 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R6 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R7 2.84357 0.00000 0.00000 0.00000 0.00000 2.84357 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 0.00000 0.00000 2.69937 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75715 A3 1.95486 0.00000 0.00000 0.00000 0.00000 1.95486 A4 2.00130 0.00000 0.00000 0.00000 0.00000 2.00130 A5 1.85136 0.00000 0.00000 0.00000 0.00000 1.85136 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00000 0.00000 0.00000 2.01280 A10 1.85507 0.00000 0.00000 0.00000 0.00000 1.85507 A11 1.88874 0.00000 0.00000 0.00000 0.00000 1.88874 A12 1.87130 0.00000 0.00000 0.00000 0.00000 1.87130 A13 2.25950 0.00000 0.00000 0.00000 0.00000 2.25950 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12321 0.00000 0.00000 0.00000 0.00000 -3.12321 D2 1.12865 0.00000 0.00000 0.00000 0.00000 1.12865 D3 -0.98018 0.00000 0.00000 0.00000 0.00000 -0.98018 D4 -1.14765 0.00000 0.00000 0.00000 0.00000 -1.14765 D5 3.10421 0.00000 0.00000 0.00000 0.00000 3.10421 D6 0.99538 0.00000 0.00000 0.00000 0.00000 0.99538 D7 1.03341 0.00000 0.00000 0.00000 0.00000 1.03341 D8 -0.99792 0.00000 0.00000 0.00000 0.00000 -0.99792 D9 -3.10674 0.00000 0.00000 0.00000 0.00000 -3.10674 D10 2.98575 0.00000 0.00000 0.00000 0.00000 2.98575 D11 0.90699 0.00000 0.00000 0.00000 0.00000 0.90699 D12 -1.21256 0.00000 0.00000 0.00000 0.00000 -1.21256 D13 1.06913 0.00000 0.00000 0.00000 0.00000 1.06913 D14 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D15 -0.89691 0.00000 0.00000 0.00000 0.00000 -0.89691 D16 0.03431 0.00000 0.00000 0.00000 0.00000 0.03431 D17 2.19479 0.00000 0.00000 0.00000 0.00000 2.19479 D18 -2.09395 0.00000 0.00000 0.00000 0.00000 -2.09395 D19 -2.13204 0.00000 0.00000 0.00000 0.00000 -2.13204 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.162011D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5238 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4041 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.089 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5048 -DE/DX = 0.0 ! ! R8 R(6,7) 1.176 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4284 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9628 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9594 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9184 -DE/DX = 0.0 ! ! A2 A(2,1,8) 100.6774 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.0052 -DE/DX = 0.0 ! ! A4 A(3,1,8) 114.6661 -DE/DX = 0.0 ! ! A5 A(3,1,11) 106.0751 -DE/DX = 0.0 ! ! A6 A(8,1,11) 112.6358 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.1048 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.2778 -DE/DX = 0.0 ! ! A9 A(1,3,6) 115.325 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.2875 -DE/DX = 0.0 ! ! A11 A(4,3,6) 108.2166 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2177 -DE/DX = 0.0 ! ! A13 A(3,6,7) 129.4599 -DE/DX = 0.0 ! ! A14 A(1,8,9) 109.7422 -DE/DX = 0.0 ! ! A15 A(8,9,10) 100.2042 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.5666 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -178.9467 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.6668 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -56.1601 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) -65.7555 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) 177.858 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 57.0311 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 59.21 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -57.1765 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -178.0034 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 171.0707 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 51.9668 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) -69.4746 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 61.2567 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -177.5975 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) -51.3893 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 1.966 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) 125.752 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) -119.9744 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) -122.157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250535 1.064999 0.765038 2 1 0 0.256112 0.815047 -0.301604 3 6 0 1.402061 2.001328 1.110451 4 1 0 1.395029 2.226113 2.176016 5 1 0 1.259435 2.952114 0.596448 6 6 0 2.772367 1.498493 0.744807 7 8 0 3.082879 0.501802 0.203291 8 8 0 0.346094 -0.215634 1.332840 9 8 0 0.563177 -0.104439 2.740308 10 1 0 1.390841 -0.589197 2.824062 11 8 0 -0.913376 1.731247 1.138598 12 1 0 -1.662193 1.155527 0.970690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523822 2.171258 0.000000 4 H 2.156133 3.070316 1.089039 0.000000 5 H 2.146510 2.525907 1.090200 1.743703 0.000000 6 C 2.558898 2.809557 1.504751 2.115384 2.103327 7 O 2.941925 2.888538 2.428305 3.116686 3.079537 8 O 1.404119 1.934375 2.465653 2.788071 3.378031 9 O 2.316682 3.192643 2.791847 2.538084 3.797818 10 H 2.876845 3.609612 3.106028 2.888936 4.185739 11 O 1.392165 2.069132 2.331306 2.578733 2.550598 12 H 1.925881 2.326919 3.181913 3.456237 3.450173 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028335 3.046406 0.000000 9 O 3.381114 3.626690 1.428445 0.000000 10 H 3.254284 3.304801 1.858707 0.962826 0.000000 11 O 3.714020 4.284436 2.326874 2.848759 3.678950 12 H 4.453535 4.850976 2.458547 3.109877 3.974930 11 12 11 O 0.000000 12 H 0.959362 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 0.554493 -0.505937 -0.416741 2 1 0 0.233780 -0.837670 -1.410385 3 6 0 -0.478355 -0.877064 0.640388 4 1 0 -0.155402 -0.525127 1.619086 5 1 0 -0.545265 -1.962806 0.712671 6 6 0 -1.869455 -0.360745 0.390325 7 8 0 -2.283760 0.261584 -0.517479 8 8 0 0.698198 0.873369 -0.636777 9 8 0 0.918336 1.540075 0.607208 10 1 0 0.180085 2.158133 0.602468 11 8 0 1.744115 -1.112522 -0.023067 12 1 0 2.431590 -0.870106 -0.646755 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922934 2.1100678 1.6663388 ********************************************************************** 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 -- -19.33340 -19.32505 -19.30555 -19.28022 -10.41395 Alpha occ. eigenvalues -- -10.39037 -10.32819 -1.26104 -1.20853 -1.16319 Alpha occ. eigenvalues -- -1.03149 -0.90053 -0.75959 -0.68805 -0.63555 Alpha occ. eigenvalues -- -0.62207 -0.59878 -0.59351 -0.56073 -0.54151 Alpha occ. eigenvalues -- -0.52128 -0.50459 -0.48297 -0.47260 -0.42068 Alpha occ. eigenvalues -- -0.40195 -0.37843 -0.28627 Alpha virt. eigenvalues -- 0.02843 0.03579 0.03926 0.04105 0.04674 Alpha virt. eigenvalues -- 0.06233 0.07220 0.08205 0.09859 0.09936 Alpha virt. eigenvalues -- 0.10547 0.10867 0.12246 0.12429 0.13152 Alpha virt. eigenvalues -- 0.13402 0.14367 0.15108 0.16166 0.17001 Alpha virt. eigenvalues -- 0.17878 0.19209 0.19697 0.20511 0.20763 Alpha virt. eigenvalues -- 0.22144 0.23013 0.23480 0.24190 0.24974 Alpha virt. eigenvalues -- 0.25656 0.25728 0.26548 0.27212 0.27626 Alpha virt. eigenvalues -- 0.28183 0.29685 0.30541 0.31559 0.31911 Alpha virt. eigenvalues -- 0.33055 0.33592 0.33889 0.34481 0.35257 Alpha virt. eigenvalues -- 0.35313 0.37329 0.37596 0.38496 0.39450 Alpha virt. eigenvalues -- 0.39991 0.40613 0.41152 0.41618 0.41927 Alpha virt. eigenvalues -- 0.43249 0.44495 0.45370 0.45861 0.47001 Alpha virt. eigenvalues -- 0.47521 0.47911 0.48688 0.50095 0.51093 Alpha virt. eigenvalues -- 0.51431 0.51897 0.52763 0.53677 0.54798 Alpha virt. eigenvalues -- 0.56176 0.56900 0.58166 0.59009 0.61889 Alpha virt. eigenvalues -- 0.62443 0.63204 0.64534 0.65633 0.67275 Alpha virt. eigenvalues -- 0.69643 0.69943 0.70561 0.71455 0.72073 Alpha virt. eigenvalues -- 0.73011 0.74217 0.74458 0.76400 0.77152 Alpha virt. eigenvalues -- 0.78175 0.79155 0.79412 0.80873 0.82917 Alpha virt. eigenvalues -- 0.83444 0.83779 0.86053 0.86895 0.88647 Alpha virt. eigenvalues -- 0.88831 0.89568 0.90794 0.91124 0.92438 Alpha virt. eigenvalues -- 0.93329 0.93941 0.95390 0.95904 0.97007 Alpha virt. eigenvalues -- 0.98284 0.98643 0.99476 1.00247 1.00656 Alpha virt. eigenvalues -- 1.01040 1.02850 1.03728 1.04117 1.05139 Alpha virt. eigenvalues -- 1.07221 1.08326 1.08805 1.10773 1.11682 Alpha virt. eigenvalues -- 1.13004 1.13140 1.13683 1.14589 1.15343 Alpha virt. eigenvalues -- 1.18675 1.19022 1.19993 1.21906 1.23267 Alpha virt. eigenvalues -- 1.23935 1.24489 1.25994 1.27931 1.29502 Alpha virt. eigenvalues -- 1.29909 1.31071 1.33194 1.35068 1.35524 Alpha virt. eigenvalues -- 1.36270 1.36887 1.38406 1.39642 1.40726 Alpha virt. eigenvalues -- 1.41405 1.43308 1.44162 1.44801 1.45149 Alpha virt. eigenvalues -- 1.46198 1.48947 1.49147 1.51170 1.51689 Alpha virt. eigenvalues -- 1.53942 1.54400 1.57157 1.57891 1.58249 Alpha virt. eigenvalues -- 1.59323 1.60689 1.62251 1.63995 1.64565 Alpha virt. eigenvalues -- 1.65854 1.67030 1.69144 1.70378 1.72503 Alpha virt. eigenvalues -- 1.74928 1.75992 1.76647 1.78668 1.79511 Alpha virt. eigenvalues -- 1.81864 1.83856 1.85624 1.87157 1.90207 Alpha virt. eigenvalues -- 1.90903 1.92569 1.93431 1.95847 1.97832 Alpha virt. eigenvalues -- 1.99819 2.01196 2.04406 2.05294 2.07260 Alpha virt. eigenvalues -- 2.07797 2.11133 2.13292 2.14171 2.14809 Alpha virt. eigenvalues -- 2.15802 2.20321 2.21443 2.23791 2.25155 Alpha virt. eigenvalues -- 2.27552 2.28307 2.30516 2.32741 2.34687 Alpha virt. eigenvalues -- 2.36044 2.36285 2.37514 2.38553 2.41024 Alpha virt. eigenvalues -- 2.41840 2.43072 2.45010 2.47101 2.49625 Alpha virt. eigenvalues -- 2.52758 2.54426 2.55172 2.57683 2.60012 Alpha virt. eigenvalues -- 2.61640 2.62389 2.64776 2.66081 2.67970 Alpha virt. eigenvalues -- 2.70887 2.71465 2.72733 2.73737 2.76575 Alpha virt. eigenvalues -- 2.78291 2.80804 2.81357 2.83776 2.86733 Alpha virt. eigenvalues -- 2.88660 2.92394 2.93519 2.95274 2.97411 Alpha virt. eigenvalues -- 3.00321 3.01373 3.03381 3.06028 3.09007 Alpha virt. eigenvalues -- 3.12309 3.14577 3.17003 3.19336 3.23648 Alpha virt. eigenvalues -- 3.24209 3.27626 3.31228 3.33995 3.34286 Alpha virt. eigenvalues -- 3.37850 3.42417 3.44673 3.45808 3.49174 Alpha virt. eigenvalues -- 3.50638 3.53825 3.54633 3.55567 3.58820 Alpha virt. eigenvalues -- 3.60295 3.64356 3.65390 3.69282 3.69837 Alpha virt. eigenvalues -- 3.72553 3.74641 3.75687 3.78627 3.81020 Alpha virt. eigenvalues -- 3.82825 3.87144 3.89106 3.90848 3.91603 Alpha virt. eigenvalues -- 3.94607 3.97232 3.98818 4.00657 4.04929 Alpha virt. eigenvalues -- 4.06109 4.08389 4.09848 4.10679 4.12074 Alpha virt. eigenvalues -- 4.14068 4.16236 4.20455 4.22402 4.24752 Alpha virt. eigenvalues -- 4.29415 4.30749 4.34513 4.36287 4.40334 Alpha virt. eigenvalues -- 4.42716 4.44147 4.46681 4.48030 4.51047 Alpha virt. eigenvalues -- 4.53123 4.55815 4.58176 4.62964 4.64145 Alpha virt. eigenvalues -- 4.66165 4.70110 4.73690 4.78205 4.83106 Alpha virt. eigenvalues -- 4.85674 4.87408 4.90391 4.92887 4.93010 Alpha virt. eigenvalues -- 4.95427 4.97682 5.04076 5.09990 5.12242 Alpha virt. eigenvalues -- 5.13119 5.15758 5.18842 5.20972 5.24287 Alpha virt. eigenvalues -- 5.26824 5.28692 5.35198 5.37710 5.38886 Alpha virt. eigenvalues -- 5.42404 5.54368 5.63159 5.66352 5.75180 Alpha virt. eigenvalues -- 5.79892 5.81680 5.83797 5.93725 6.05204 Alpha virt. eigenvalues -- 6.13470 6.17595 6.22576 6.24276 6.25635 Alpha virt. eigenvalues -- 6.29260 6.38028 6.39175 6.42108 6.50659 Alpha virt. eigenvalues -- 6.51457 6.53857 6.54781 6.57583 6.58346 Alpha virt. eigenvalues -- 6.61508 6.65260 6.72563 6.80023 6.81381 Alpha virt. eigenvalues -- 6.83297 6.84943 6.86241 6.87238 6.89298 Alpha virt. eigenvalues -- 6.91678 6.94888 6.96220 6.97868 6.98416 Alpha virt. eigenvalues -- 7.01302 7.03601 7.05766 7.08380 7.15142 Alpha virt. eigenvalues -- 7.16837 7.18337 7.20815 7.21476 7.27516 Alpha virt. eigenvalues -- 7.32210 7.35583 7.40090 7.45605 7.50550 Alpha virt. eigenvalues -- 7.56276 7.66791 7.80722 7.85993 8.13896 Alpha virt. eigenvalues -- 8.15027 8.36622 14.61835 14.86166 15.02919 Alpha virt. eigenvalues -- 15.20065 15.87188 17.12358 18.16739 Beta occ. eigenvalues -- -19.33341 -19.32504 -19.29828 -19.27996 -10.41329 Beta occ. eigenvalues -- -10.38194 -10.32541 -1.26085 -1.19158 -1.16235 Beta occ. eigenvalues -- -1.03126 -0.89080 -0.75211 -0.68302 -0.62349 Beta occ. eigenvalues -- -0.61830 -0.59609 -0.58497 -0.54174 -0.53294 Beta occ. eigenvalues -- -0.51205 -0.48347 -0.47807 -0.45455 -0.41923 Beta occ. eigenvalues -- -0.40126 -0.37746 Beta virt. eigenvalues -- -0.00212 0.03238 0.03938 0.04674 0.04839 Beta virt. eigenvalues -- 0.05541 0.06665 0.07974 0.08497 0.10342 Beta virt. eigenvalues -- 0.10562 0.10895 0.11534 0.12547 0.12955 Beta virt. eigenvalues -- 0.13421 0.14123 0.15000 0.15710 0.16487 Beta virt. eigenvalues -- 0.17188 0.18092 0.19360 0.20361 0.20813 Beta virt. eigenvalues -- 0.21390 0.22505 0.23212 0.23822 0.24395 Beta virt. eigenvalues -- 0.25227 0.25860 0.26021 0.26904 0.27523 Beta virt. eigenvalues -- 0.27980 0.28301 0.29929 0.30972 0.31785 Beta virt. eigenvalues -- 0.32170 0.33146 0.33802 0.34125 0.34717 Beta virt. eigenvalues -- 0.35332 0.35571 0.37601 0.37964 0.38604 Beta virt. eigenvalues -- 0.39552 0.40081 0.41056 0.41427 0.41920 Beta virt. eigenvalues -- 0.42150 0.43390 0.44679 0.45515 0.46136 Beta virt. eigenvalues -- 0.47228 0.47881 0.48599 0.48817 0.50221 Beta virt. eigenvalues -- 0.51264 0.51493 0.51972 0.52892 0.54069 Beta virt. eigenvalues -- 0.54984 0.56291 0.57041 0.58441 0.59108 Beta virt. eigenvalues -- 0.62244 0.62845 0.63449 0.64864 0.66026 Beta virt. eigenvalues -- 0.67733 0.69786 0.70107 0.70702 0.71519 Beta virt. eigenvalues -- 0.72226 0.73318 0.74408 0.74681 0.76575 Beta virt. eigenvalues -- 0.77331 0.78265 0.79315 0.79603 0.80813 Beta virt. eigenvalues -- 0.83029 0.83737 0.83940 0.86243 0.87099 Beta virt. eigenvalues -- 0.88868 0.89130 0.89572 0.90955 0.91295 Beta virt. eigenvalues -- 0.92590 0.93452 0.94018 0.95476 0.96046 Beta virt. eigenvalues -- 0.97121 0.98595 0.98827 0.99844 1.00397 Beta virt. eigenvalues -- 1.00827 1.01388 1.03007 1.03792 1.04277 Beta virt. eigenvalues -- 1.05275 1.07594 1.08331 1.08931 1.10873 Beta virt. eigenvalues -- 1.11880 1.13153 1.13360 1.13808 1.14752 Beta virt. eigenvalues -- 1.15542 1.18787 1.19082 1.20139 1.22347 Beta virt. eigenvalues -- 1.23616 1.24121 1.24870 1.26039 1.28115 Beta virt. eigenvalues -- 1.29743 1.30012 1.31392 1.33339 1.35198 Beta virt. eigenvalues -- 1.35628 1.36470 1.37229 1.38592 1.39761 Beta virt. eigenvalues -- 1.40991 1.41709 1.43442 1.44343 1.44994 Beta virt. eigenvalues -- 1.45399 1.46680 1.48994 1.49415 1.51368 Beta virt. eigenvalues -- 1.51952 1.54041 1.54533 1.57348 1.57943 Beta virt. eigenvalues -- 1.58414 1.59496 1.60877 1.62462 1.64156 Beta virt. eigenvalues -- 1.64773 1.66035 1.67217 1.69307 1.70613 Beta virt. eigenvalues -- 1.72803 1.75107 1.76115 1.76793 1.78881 Beta virt. eigenvalues -- 1.79814 1.82051 1.84062 1.85842 1.87294 Beta virt. eigenvalues -- 1.90349 1.91051 1.92707 1.93654 1.96057 Beta virt. eigenvalues -- 1.98037 1.99991 2.01360 2.04561 2.05559 Beta virt. eigenvalues -- 2.07790 2.08066 2.11238 2.13373 2.14278 Beta virt. eigenvalues -- 2.14986 2.16004 2.20851 2.21591 2.24264 Beta virt. eigenvalues -- 2.25626 2.27633 2.28619 2.30710 2.32877 Beta virt. eigenvalues -- 2.34920 2.36387 2.36673 2.37872 2.38851 Beta virt. eigenvalues -- 2.41137 2.42267 2.43301 2.45276 2.47333 Beta virt. eigenvalues -- 2.49972 2.52933 2.54848 2.55428 2.57934 Beta virt. eigenvalues -- 2.60480 2.62000 2.62658 2.65103 2.66614 Beta virt. eigenvalues -- 2.68434 2.71291 2.71686 2.73766 2.74341 Beta virt. eigenvalues -- 2.76904 2.78747 2.81131 2.81709 2.83974 Beta virt. eigenvalues -- 2.86829 2.88925 2.92641 2.93892 2.95820 Beta virt. eigenvalues -- 2.97713 3.00577 3.01835 3.03811 3.06326 Beta virt. eigenvalues -- 3.09174 3.12930 3.14864 3.17423 3.19859 Beta virt. eigenvalues -- 3.24158 3.24950 3.28164 3.31974 3.34781 Beta virt. eigenvalues -- 3.35158 3.38252 3.43251 3.45147 3.46787 Beta virt. eigenvalues -- 3.50001 3.51958 3.55363 3.55931 3.58123 Beta virt. eigenvalues -- 3.59835 3.61686 3.65062 3.66114 3.70189 Beta virt. eigenvalues -- 3.70478 3.73287 3.75229 3.76116 3.78947 Beta virt. eigenvalues -- 3.81253 3.83122 3.87726 3.89558 3.91347 Beta virt. eigenvalues -- 3.92159 3.95271 3.97847 3.99374 4.01092 Beta virt. eigenvalues -- 4.05577 4.06567 4.08989 4.10140 4.11101 Beta virt. eigenvalues -- 4.12475 4.14814 4.16474 4.20558 4.22899 Beta virt. eigenvalues -- 4.25399 4.29584 4.31043 4.34793 4.36681 Beta virt. eigenvalues -- 4.40582 4.42932 4.44581 4.46818 4.48241 Beta virt. eigenvalues -- 4.51221 4.53495 4.56034 4.58912 4.63326 Beta virt. eigenvalues -- 4.64334 4.66813 4.70361 4.73890 4.78428 Beta virt. eigenvalues -- 4.83301 4.85998 4.87656 4.90576 4.93102 Beta virt. eigenvalues -- 4.93416 4.95626 4.97886 5.04276 5.10064 Beta virt. eigenvalues -- 5.12396 5.13285 5.15996 5.18950 5.21223 Beta virt. eigenvalues -- 5.24471 5.27678 5.28941 5.35369 5.38433 Beta virt. eigenvalues -- 5.39519 5.42612 5.54567 5.63363 5.66554 Beta virt. eigenvalues -- 5.75367 5.80004 5.81846 5.84551 5.93892 Beta virt. eigenvalues -- 6.05560 6.13573 6.17934 6.23035 6.24670 Beta virt. eigenvalues -- 6.26546 6.30203 6.38266 6.39369 6.42306 Beta virt. eigenvalues -- 6.51025 6.51488 6.53945 6.55151 6.58309 Beta virt. eigenvalues -- 6.59040 6.61714 6.65304 6.72611 6.80335 Beta virt. eigenvalues -- 6.82825 6.83608 6.86524 6.86663 6.88041 Beta virt. eigenvalues -- 6.89483 6.91749 6.95022 6.96336 6.98445 Beta virt. eigenvalues -- 6.99205 7.01367 7.03757 7.05933 7.09861 Beta virt. eigenvalues -- 7.15201 7.16936 7.18450 7.21132 7.21818 Beta virt. eigenvalues -- 7.27996 7.34017 7.36863 7.40132 7.45686 Beta virt. eigenvalues -- 7.50610 7.56305 7.66805 7.80762 7.86051 Beta virt. eigenvalues -- 8.13940 8.15033 8.36641 14.61981 14.87210 Beta virt. eigenvalues -- 15.03596 15.20563 15.87370 17.12746 18.16889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062572 0.368019 -0.055497 0.004464 -0.061387 0.078303 2 H 0.368019 0.346144 -0.072732 -0.003070 -0.009127 0.009971 3 C -0.055497 -0.072732 5.654027 0.440562 0.492802 -0.396431 4 H 0.004464 -0.003070 0.440562 0.375220 0.023887 -0.098349 5 H -0.061387 -0.009127 0.492802 0.023887 0.403542 -0.136847 6 C 0.078303 0.009971 -0.396431 -0.098349 -0.136847 6.448129 7 O -0.002844 0.011524 -0.044220 0.006182 -0.000060 0.173499 8 O -0.003117 0.040635 0.013794 -0.008925 -0.002792 0.005528 9 O -0.056137 -0.011580 -0.010844 -0.007593 0.001587 0.004184 10 H 0.017861 -0.001739 0.000543 -0.002516 0.000471 -0.004123 11 O 0.024339 -0.017179 -0.005131 -0.001311 -0.019956 0.015877 12 H 0.031548 0.000545 0.002111 -0.000916 0.001101 -0.001092 7 8 9 10 11 12 1 C -0.002844 -0.003117 -0.056137 0.017861 0.024339 0.031548 2 H 0.011524 0.040635 -0.011580 -0.001739 -0.017179 0.000545 3 C -0.044220 0.013794 -0.010844 0.000543 -0.005131 0.002111 4 H 0.006182 -0.008925 -0.007593 -0.002516 -0.001311 -0.000916 5 H -0.000060 -0.002792 0.001587 0.000471 -0.019956 0.001101 6 C 0.173499 0.005528 0.004184 -0.004123 0.015877 -0.001092 7 O 8.339056 -0.005715 0.003204 0.003952 0.000544 -0.000229 8 O -0.005715 8.569687 -0.228475 0.031735 -0.047856 -0.001472 9 O 0.003204 -0.228475 8.389756 0.169738 0.013409 0.015451 10 H 0.003952 0.031735 0.169738 0.614183 -0.000657 -0.001143 11 O 0.000544 -0.047856 0.013409 -0.000657 8.367371 0.189600 12 H -0.000229 -0.001472 0.015451 -0.001143 0.189600 0.678492 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.103204 0.014906 -0.055261 -0.022958 -0.026870 0.052307 2 H 0.014906 0.006258 -0.019776 -0.004138 -0.006898 0.009515 3 C -0.055261 -0.019776 0.242992 0.033638 0.034134 -0.225673 4 H -0.022958 -0.004138 0.033638 0.013493 0.012116 -0.051532 5 H -0.026870 -0.006898 0.034134 0.012116 0.009635 -0.044629 6 C 0.052307 0.009515 -0.225673 -0.051532 -0.044629 1.200980 7 O 0.009206 0.004660 0.007823 0.002718 0.001958 -0.227462 8 O -0.002388 -0.001781 0.006090 -0.000011 0.001165 -0.003443 9 O -0.002709 -0.001220 0.004303 0.000779 0.000614 -0.002175 10 H 0.001135 0.000394 -0.002780 -0.000938 -0.000403 0.003436 11 O -0.005245 -0.001947 0.002572 -0.000153 0.001552 -0.001423 12 H -0.002709 -0.000191 0.001059 0.001006 0.000761 -0.000206 7 8 9 10 11 12 1 C 0.009206 -0.002388 -0.002709 0.001135 -0.005245 -0.002709 2 H 0.004660 -0.001781 -0.001220 0.000394 -0.001947 -0.000191 3 C 0.007823 0.006090 0.004303 -0.002780 0.002572 0.001059 4 H 0.002718 -0.000011 0.000779 -0.000938 -0.000153 0.001006 5 H 0.001958 0.001165 0.000614 -0.000403 0.001552 0.000761 6 C -0.227462 -0.003443 -0.002175 0.003436 -0.001423 -0.000206 7 O 0.426292 -0.001065 -0.000672 -0.000335 0.000743 -0.000242 8 O -0.001065 0.001105 -0.000203 0.000438 -0.000655 -0.000337 9 O -0.000672 -0.000203 0.001103 -0.000026 -0.000023 0.000339 10 H -0.000335 0.000438 -0.000026 -0.000599 0.000118 -0.000063 11 O 0.000743 -0.000655 -0.000023 0.000118 0.006456 0.003708 12 H -0.000242 -0.000337 0.000339 -0.000063 0.003708 -0.000231 Mulliken charges and spin densities: 1 2 1 C 0.591876 0.062619 2 H 0.338590 -0.000217 3 C -0.018985 0.029122 4 H 0.272366 -0.015980 5 H 0.306778 -0.016865 6 C -0.098649 0.709695 7 O -0.484894 0.223623 8 O -0.363027 -0.001087 9 O -0.282700 0.000113 10 H 0.171693 0.000376 11 O -0.519052 0.005706 12 H 0.086005 0.002895 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.930466 0.062402 3 C 0.560159 -0.003723 6 C -0.098649 0.709695 7 O -0.484894 0.223623 8 O -0.363027 -0.001087 9 O -0.111007 0.000489 11 O -0.433047 0.008600 Electronic spatial extent (au): = 728.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8177 Y= -0.6980 Z= -0.0095 Tot= 1.0751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6961 YY= -37.2894 ZZ= -39.5054 XY= -0.4670 XZ= -4.5101 YZ= 3.1255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8658 YY= 3.5409 ZZ= 1.3249 XY= -0.4670 XZ= -4.5101 YZ= 3.1255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.0099 YYY= 17.4568 ZZZ= -3.5555 XYY= -5.7618 XXY= -2.8553 XXZ= -8.6011 XZZ= 5.8703 YZZ= 0.0760 YYZ= 2.3234 XYZ= 0.5616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.9888 YYYY= -223.8012 ZZZZ= -114.4730 XXXY= -12.7659 XXXZ= -15.9243 YYYX= -1.6925 YYYZ= 10.0720 ZZZX= 5.3243 ZZZY= 6.7827 XXYY= -136.4948 XXZZ= -107.8063 YYZZ= -60.3618 XXYZ= 10.3984 YYXZ= -1.4619 ZZXY= -4.9837 N-N= 3.137807610858D+02 E-N=-1.610354283341D+03 KE= 4.158078266609D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02519 28.31822 10.10464 9.44594 2 H(1) -0.00059 -2.65816 -0.94850 -0.88667 3 C(13) 0.12064 135.62186 48.39325 45.23858 4 H(1) -0.00169 -7.53349 -2.68814 -2.51290 5 H(1) -0.00190 -8.50935 -3.03635 -2.83841 6 C(13) 0.29447 331.03639 118.12201 110.42185 7 O(17) 0.05267 -31.92774 -11.39261 -10.64995 8 O(17) -0.00009 0.05552 0.01981 0.01852 9 O(17) 0.00139 -0.84191 -0.30041 -0.28083 10 H(1) 0.00007 0.31456 0.11224 0.10493 11 O(17) 0.03011 -18.25090 -6.51237 -6.08784 12 H(1) 0.00203 9.06682 3.23527 3.02437 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002548 -0.024127 0.021579 2 Atom 0.001937 -0.006477 0.004540 3 Atom 0.163747 -0.066753 -0.096994 4 Atom 0.010010 -0.017113 0.007103 5 Atom -0.001048 0.017556 -0.016508 6 Atom 0.099463 -0.280968 0.181505 7 Atom 0.680143 -0.701784 0.021641 8 Atom 0.012005 -0.006168 -0.005837 9 Atom 0.001244 0.000058 -0.001302 10 Atom 0.000647 0.002522 -0.003169 11 Atom 0.021582 -0.009843 -0.011739 12 Atom 0.003242 -0.001955 -0.001288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.011328 -0.036550 -0.016913 2 Atom -0.001994 -0.005563 0.001990 3 Atom -0.094397 0.037385 -0.010915 4 Atom -0.000299 0.019098 0.002221 5 Atom -0.016196 0.000991 -0.005563 6 Atom 0.160454 -0.486737 -0.156053 7 Atom 0.172039 -0.977796 -0.184598 8 Atom 0.004403 0.000737 -0.000704 9 Atom 0.003720 0.000054 0.001508 10 Atom 0.004546 0.000608 0.000654 11 Atom -0.010549 -0.010149 0.003848 12 Atom -0.000385 -0.001936 -0.000450 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0298 -3.996 -1.426 -1.333 0.1034 0.9205 0.3767 1 C(13) Bbb -0.0253 -3.391 -1.210 -1.131 0.8015 -0.3014 0.5165 Bcc 0.0550 7.386 2.636 2.464 -0.5890 -0.2485 0.7689 Baa -0.0070 -3.731 -1.331 -1.244 0.1627 0.9825 -0.0910 2 H(1) Bbb -0.0025 -1.308 -0.467 -0.436 0.7710 -0.0690 0.6331 Bcc 0.0094 5.039 1.798 1.681 -0.6157 0.1732 0.7687 Baa -0.1037 -13.911 -4.964 -4.640 -0.2937 -0.5123 0.8070 3 C(13) Bbb -0.0988 -13.265 -4.733 -4.425 0.2025 0.7917 0.5763 Bcc 0.2025 27.176 9.697 9.065 0.9342 -0.3327 0.1287 Baa -0.0176 -9.405 -3.356 -3.137 0.1512 0.9673 -0.2037 4 H(1) Bbb -0.0101 -5.399 -1.927 -1.801 -0.6641 0.2520 0.7039 Bcc 0.0277 14.804 5.283 4.938 0.7322 0.0288 0.6805 Baa -0.0177 -9.420 -3.361 -3.142 0.1644 0.2273 0.9599 5 H(1) Bbb -0.0099 -5.291 -1.888 -1.765 0.8549 0.4526 -0.2535 Bcc 0.0276 14.711 5.249 4.907 -0.4921 0.8623 -0.1199 Baa -0.3548 -47.608 -16.988 -15.880 0.7161 -0.4745 0.5119 6 C(13) Bbb -0.3261 -43.760 -15.615 -14.597 0.2235 0.8506 0.4759 Bcc 0.6809 91.367 32.602 30.477 -0.6612 -0.2263 0.7152 Baa -0.7610 55.063 19.648 18.367 0.2260 0.8465 0.4821 7 O(17) Bbb -0.6506 47.080 16.799 15.704 0.5485 -0.5195 0.6551 Bcc 1.4116 -102.144 -36.447 -34.071 0.8050 0.1163 -0.5817 Baa -0.0076 0.549 0.196 0.183 -0.2126 0.8730 0.4389 8 O(17) Bbb -0.0054 0.393 0.140 0.131 0.0716 -0.4341 0.8980 Bcc 0.0130 -0.943 -0.336 -0.315 0.9745 0.2224 0.0298 Baa -0.0037 0.266 0.095 0.089 -0.5378 0.7166 -0.4442 9 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.4176 0.2313 0.8787 Bcc 0.0046 -0.333 -0.119 -0.111 0.7324 0.6580 0.1748 Baa -0.0033 -1.744 -0.622 -0.582 -0.2626 0.0978 0.9599 10 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.7314 -0.6287 0.2641 Bcc 0.0063 3.366 1.201 1.123 0.6293 0.7715 0.0936 Baa -0.0150 1.083 0.386 0.361 0.1359 -0.4008 0.9060 11 O(17) Bbb -0.0128 0.926 0.331 0.309 0.3646 0.8705 0.3305 Bcc 0.0278 -2.009 -0.717 -0.670 0.9212 -0.2855 -0.2645 Baa -0.0025 -1.354 -0.483 -0.452 0.2699 0.6937 0.6678 12 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.2146 0.7195 -0.6605 Bcc 0.0040 2.115 0.755 0.706 0.9387 -0.0349 -0.3431 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\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,0.2505353932,1.0649986728,0.7650384226\H,0.2561119757,0.8 150472924,-0.3016039041\C,1.4020613525,2.0013279037,1.1104512712\H,1.3 950289264,2.2261128815,2.1760163878\H,1.2594352095,2.9521136113,0.5964 478217\C,2.7723665925,1.4984934891,0.7448066649\O,3.0828787627,0.50180 21774,0.2032906301\O,0.3460939826,-0.2156343231,1.3328396292\O,0.56317 74264,-0.1044386413,2.7403077441\H,1.390841388,-0.5891971047,2.8240619 965\O,-0.9133762698,1.731247356,1.1385982799\H,-1.6621934235,1.1555265 119,0.9706897501\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.0950463\S 2=0.753446\S2-1=0.\S2A=0.750007\RMSD=4.353e-09\RMSF=9.899e-07\Dipole=- 0.3630955,0.2124972,-0.0438801\Quadrupole=-1.2639926,0.1501419,1.11385 07,0.8237036,4.6449922,-1.8903086\PG=C01 [X(C3H5O4)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 1 days 3 hours 54 minutes 0.9 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 21:52:46 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/2496626/Gau-34632.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.2505353932,1.0649986728,0.7650384226 H,0,0.2561119757,0.8150472924,-0.3016039041 C,0,1.4020613525,2.0013279037,1.1104512712 H,0,1.3950289264,2.2261128815,2.1760163878 H,0,1.2594352095,2.9521136113,0.5964478217 C,0,2.7723665925,1.4984934891,0.7448066649 O,0,3.0828787627,0.5018021774,0.2032906301 O,0,0.3460939826,-0.2156343231,1.3328396292 O,0,0.5631774264,-0.1044386413,2.7403077441 H,0,1.390841388,-0.5891971047,2.8240619965 O,0,-0.9133762698,1.731247356,1.1385982799 H,0,-1.6621934235,1.1555265119,0.9706897501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5238 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4041 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3922 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5048 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.176 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4284 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9628 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9594 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9184 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 100.6774 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.0052 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 114.6661 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 106.0751 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 112.6358 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 110.1048 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2778 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 115.325 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.2875 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 108.2166 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 107.2177 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 129.4599 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 109.7422 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 100.2042 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.5666 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -178.9467 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 64.6668 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -56.1601 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) -65.7555 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) 177.858 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 57.0311 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 59.21 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -57.1765 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -178.0034 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 171.0707 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) 51.9668 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) -69.4746 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 61.2567 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -177.5975 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) -51.3893 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 1.966 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) 125.752 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) -119.9744 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) -122.157 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 0.250535 1.064999 0.765038 2 1 0 0.256112 0.815047 -0.301604 3 6 0 1.402061 2.001328 1.110451 4 1 0 1.395029 2.226113 2.176016 5 1 0 1.259435 2.952114 0.596448 6 6 0 2.772367 1.498493 0.744807 7 8 0 3.082879 0.501802 0.203291 8 8 0 0.346094 -0.215634 1.332840 9 8 0 0.563177 -0.104439 2.740308 10 1 0 1.390841 -0.589197 2.824062 11 8 0 -0.913376 1.731247 1.138598 12 1 0 -1.662193 1.155527 0.970690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095551 0.000000 3 C 1.523822 2.171258 0.000000 4 H 2.156133 3.070316 1.089039 0.000000 5 H 2.146510 2.525907 1.090200 1.743703 0.000000 6 C 2.558898 2.809557 1.504751 2.115384 2.103327 7 O 2.941925 2.888538 2.428305 3.116686 3.079537 8 O 1.404119 1.934375 2.465653 2.788071 3.378031 9 O 2.316682 3.192643 2.791847 2.538084 3.797818 10 H 2.876845 3.609612 3.106028 2.888936 4.185739 11 O 1.392165 2.069132 2.331306 2.578733 2.550598 12 H 1.925881 2.326919 3.181913 3.456237 3.450173 6 7 8 9 10 6 C 0.000000 7 O 1.176032 0.000000 8 O 3.028335 3.046406 0.000000 9 O 3.381114 3.626690 1.428445 0.000000 10 H 3.254284 3.304801 1.858707 0.962826 0.000000 11 O 3.714020 4.284436 2.326874 2.848759 3.678950 12 H 4.453535 4.850976 2.458547 3.109877 3.974930 11 12 11 O 0.000000 12 H 0.959362 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 0.554493 -0.505937 -0.416741 2 1 0 0.233780 -0.837670 -1.410385 3 6 0 -0.478355 -0.877064 0.640388 4 1 0 -0.155402 -0.525127 1.619086 5 1 0 -0.545265 -1.962806 0.712671 6 6 0 -1.869455 -0.360745 0.390325 7 8 0 -2.283760 0.261584 -0.517479 8 8 0 0.698198 0.873369 -0.636777 9 8 0 0.918336 1.540075 0.607208 10 1 0 0.180085 2.158133 0.602468 11 8 0 1.744115 -1.112522 -0.023067 12 1 0 2.431590 -0.870106 -0.646755 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9922934 2.1100678 1.6663388 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 313.7857160652 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 = 313.7807610858 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.05D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496626/Gau-34632.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) = -418.095046250 A.U. after 1 cycles NFock= 1 Conv=0.52D-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 0.41801497D+02 **** Warning!!: The largest beta MO coefficient is 0.41502153D+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= 4.28D+01 1.27D+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= 7.78D+00 5.14D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 4.49D-01 1.22D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.22D-02 1.71D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 1.95D-04 2.73D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 3.69D-06 2.66D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 5.16D-08 3.01D-05. 32 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 6.86D-10 3.26D-06. 8 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 7.73D-12 2.21D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 7.96D-14 2.12D-08. 1 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 1.01D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 296 with 39 vectors. Isotropic polarizability for W= 0.000000 55.56 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 -- -19.33340 -19.32505 -19.30555 -19.28022 -10.41395 Alpha occ. eigenvalues -- -10.39037 -10.32819 -1.26104 -1.20853 -1.16319 Alpha occ. eigenvalues -- -1.03149 -0.90053 -0.75959 -0.68805 -0.63555 Alpha occ. eigenvalues -- -0.62207 -0.59878 -0.59351 -0.56073 -0.54151 Alpha occ. eigenvalues -- -0.52128 -0.50459 -0.48297 -0.47260 -0.42068 Alpha occ. eigenvalues -- -0.40195 -0.37843 -0.28627 Alpha virt. eigenvalues -- 0.02843 0.03579 0.03926 0.04105 0.04674 Alpha virt. eigenvalues -- 0.06233 0.07220 0.08205 0.09859 0.09936 Alpha virt. eigenvalues -- 0.10547 0.10867 0.12246 0.12429 0.13152 Alpha virt. eigenvalues -- 0.13402 0.14367 0.15108 0.16166 0.17001 Alpha virt. eigenvalues -- 0.17878 0.19209 0.19697 0.20511 0.20763 Alpha virt. eigenvalues -- 0.22144 0.23013 0.23480 0.24190 0.24974 Alpha virt. eigenvalues -- 0.25656 0.25728 0.26548 0.27212 0.27626 Alpha virt. eigenvalues -- 0.28183 0.29685 0.30541 0.31559 0.31911 Alpha virt. eigenvalues -- 0.33055 0.33592 0.33889 0.34481 0.35257 Alpha virt. eigenvalues -- 0.35313 0.37329 0.37596 0.38496 0.39450 Alpha virt. eigenvalues -- 0.39991 0.40613 0.41152 0.41618 0.41927 Alpha virt. eigenvalues -- 0.43249 0.44495 0.45370 0.45861 0.47001 Alpha virt. eigenvalues -- 0.47521 0.47911 0.48688 0.50095 0.51093 Alpha virt. eigenvalues -- 0.51431 0.51897 0.52763 0.53677 0.54798 Alpha virt. eigenvalues -- 0.56176 0.56900 0.58166 0.59009 0.61889 Alpha virt. eigenvalues -- 0.62443 0.63204 0.64534 0.65633 0.67275 Alpha virt. eigenvalues -- 0.69643 0.69943 0.70561 0.71455 0.72073 Alpha virt. eigenvalues -- 0.73011 0.74217 0.74458 0.76400 0.77152 Alpha virt. eigenvalues -- 0.78175 0.79155 0.79412 0.80873 0.82917 Alpha virt. eigenvalues -- 0.83444 0.83779 0.86053 0.86895 0.88647 Alpha virt. eigenvalues -- 0.88831 0.89568 0.90794 0.91124 0.92438 Alpha virt. eigenvalues -- 0.93329 0.93941 0.95390 0.95904 0.97007 Alpha virt. eigenvalues -- 0.98284 0.98643 0.99476 1.00247 1.00656 Alpha virt. eigenvalues -- 1.01040 1.02850 1.03728 1.04117 1.05139 Alpha virt. eigenvalues -- 1.07221 1.08326 1.08805 1.10773 1.11682 Alpha virt. eigenvalues -- 1.13004 1.13140 1.13683 1.14589 1.15343 Alpha virt. eigenvalues -- 1.18675 1.19022 1.19993 1.21906 1.23267 Alpha virt. eigenvalues -- 1.23935 1.24489 1.25994 1.27931 1.29502 Alpha virt. eigenvalues -- 1.29909 1.31071 1.33194 1.35068 1.35524 Alpha virt. eigenvalues -- 1.36270 1.36887 1.38406 1.39642 1.40726 Alpha virt. eigenvalues -- 1.41405 1.43308 1.44162 1.44801 1.45149 Alpha virt. eigenvalues -- 1.46198 1.48947 1.49147 1.51170 1.51689 Alpha virt. eigenvalues -- 1.53942 1.54400 1.57157 1.57891 1.58249 Alpha virt. eigenvalues -- 1.59323 1.60689 1.62251 1.63995 1.64565 Alpha virt. eigenvalues -- 1.65854 1.67030 1.69144 1.70378 1.72503 Alpha virt. eigenvalues -- 1.74928 1.75992 1.76647 1.78669 1.79511 Alpha virt. eigenvalues -- 1.81864 1.83856 1.85624 1.87157 1.90207 Alpha virt. eigenvalues -- 1.90903 1.92569 1.93431 1.95847 1.97832 Alpha virt. eigenvalues -- 1.99819 2.01196 2.04406 2.05294 2.07260 Alpha virt. eigenvalues -- 2.07797 2.11133 2.13292 2.14171 2.14809 Alpha virt. eigenvalues -- 2.15802 2.20321 2.21443 2.23791 2.25155 Alpha virt. eigenvalues -- 2.27552 2.28307 2.30516 2.32741 2.34687 Alpha virt. eigenvalues -- 2.36044 2.36285 2.37514 2.38553 2.41024 Alpha virt. eigenvalues -- 2.41840 2.43072 2.45010 2.47101 2.49625 Alpha virt. eigenvalues -- 2.52758 2.54426 2.55172 2.57683 2.60012 Alpha virt. eigenvalues -- 2.61640 2.62389 2.64776 2.66081 2.67970 Alpha virt. eigenvalues -- 2.70887 2.71465 2.72733 2.73737 2.76575 Alpha virt. eigenvalues -- 2.78291 2.80804 2.81357 2.83776 2.86733 Alpha virt. eigenvalues -- 2.88660 2.92394 2.93519 2.95274 2.97411 Alpha virt. eigenvalues -- 3.00321 3.01373 3.03381 3.06028 3.09007 Alpha virt. eigenvalues -- 3.12309 3.14577 3.17003 3.19336 3.23648 Alpha virt. eigenvalues -- 3.24209 3.27626 3.31228 3.33995 3.34286 Alpha virt. eigenvalues -- 3.37850 3.42417 3.44673 3.45808 3.49174 Alpha virt. eigenvalues -- 3.50638 3.53825 3.54633 3.55567 3.58820 Alpha virt. eigenvalues -- 3.60295 3.64356 3.65390 3.69282 3.69837 Alpha virt. eigenvalues -- 3.72553 3.74641 3.75687 3.78627 3.81020 Alpha virt. eigenvalues -- 3.82825 3.87144 3.89106 3.90848 3.91603 Alpha virt. eigenvalues -- 3.94607 3.97232 3.98818 4.00657 4.04929 Alpha virt. eigenvalues -- 4.06109 4.08389 4.09848 4.10679 4.12074 Alpha virt. eigenvalues -- 4.14068 4.16236 4.20455 4.22402 4.24752 Alpha virt. eigenvalues -- 4.29415 4.30749 4.34513 4.36287 4.40334 Alpha virt. eigenvalues -- 4.42716 4.44147 4.46681 4.48030 4.51047 Alpha virt. eigenvalues -- 4.53123 4.55815 4.58176 4.62964 4.64145 Alpha virt. eigenvalues -- 4.66165 4.70110 4.73690 4.78205 4.83106 Alpha virt. eigenvalues -- 4.85674 4.87408 4.90391 4.92887 4.93010 Alpha virt. eigenvalues -- 4.95427 4.97682 5.04076 5.09990 5.12242 Alpha virt. eigenvalues -- 5.13119 5.15758 5.18842 5.20972 5.24287 Alpha virt. eigenvalues -- 5.26824 5.28692 5.35198 5.37710 5.38886 Alpha virt. eigenvalues -- 5.42404 5.54368 5.63159 5.66352 5.75180 Alpha virt. eigenvalues -- 5.79892 5.81680 5.83797 5.93725 6.05204 Alpha virt. eigenvalues -- 6.13470 6.17595 6.22576 6.24276 6.25635 Alpha virt. eigenvalues -- 6.29260 6.38028 6.39175 6.42108 6.50659 Alpha virt. eigenvalues -- 6.51457 6.53857 6.54781 6.57583 6.58346 Alpha virt. eigenvalues -- 6.61508 6.65260 6.72563 6.80023 6.81380 Alpha virt. eigenvalues -- 6.83297 6.84943 6.86241 6.87238 6.89298 Alpha virt. eigenvalues -- 6.91678 6.94888 6.96220 6.97868 6.98416 Alpha virt. eigenvalues -- 7.01302 7.03601 7.05766 7.08380 7.15142 Alpha virt. eigenvalues -- 7.16837 7.18337 7.20815 7.21476 7.27516 Alpha virt. eigenvalues -- 7.32210 7.35582 7.40090 7.45605 7.50550 Alpha virt. eigenvalues -- 7.56276 7.66791 7.80722 7.85993 8.13896 Alpha virt. eigenvalues -- 8.15027 8.36622 14.61835 14.86166 15.02919 Alpha virt. eigenvalues -- 15.20064 15.87188 17.12358 18.16739 Beta occ. eigenvalues -- -19.33341 -19.32504 -19.29828 -19.27996 -10.41329 Beta occ. eigenvalues -- -10.38194 -10.32541 -1.26085 -1.19158 -1.16235 Beta occ. eigenvalues -- -1.03126 -0.89080 -0.75211 -0.68302 -0.62349 Beta occ. eigenvalues -- -0.61830 -0.59609 -0.58497 -0.54174 -0.53294 Beta occ. eigenvalues -- -0.51205 -0.48347 -0.47807 -0.45455 -0.41923 Beta occ. eigenvalues -- -0.40126 -0.37746 Beta virt. eigenvalues -- -0.00212 0.03238 0.03938 0.04674 0.04839 Beta virt. eigenvalues -- 0.05541 0.06665 0.07974 0.08497 0.10342 Beta virt. eigenvalues -- 0.10562 0.10895 0.11534 0.12547 0.12955 Beta virt. eigenvalues -- 0.13421 0.14123 0.15000 0.15710 0.16487 Beta virt. eigenvalues -- 0.17188 0.18092 0.19360 0.20361 0.20813 Beta virt. eigenvalues -- 0.21390 0.22505 0.23212 0.23822 0.24395 Beta virt. eigenvalues -- 0.25227 0.25860 0.26021 0.26904 0.27523 Beta virt. eigenvalues -- 0.27980 0.28301 0.29929 0.30972 0.31785 Beta virt. eigenvalues -- 0.32170 0.33146 0.33802 0.34125 0.34717 Beta virt. eigenvalues -- 0.35332 0.35571 0.37601 0.37964 0.38604 Beta virt. eigenvalues -- 0.39552 0.40081 0.41056 0.41427 0.41920 Beta virt. eigenvalues -- 0.42150 0.43390 0.44679 0.45515 0.46136 Beta virt. eigenvalues -- 0.47228 0.47881 0.48599 0.48818 0.50221 Beta virt. eigenvalues -- 0.51264 0.51493 0.51972 0.52892 0.54069 Beta virt. eigenvalues -- 0.54984 0.56291 0.57041 0.58441 0.59108 Beta virt. eigenvalues -- 0.62244 0.62845 0.63449 0.64864 0.66026 Beta virt. eigenvalues -- 0.67733 0.69786 0.70107 0.70702 0.71519 Beta virt. eigenvalues -- 0.72226 0.73318 0.74408 0.74681 0.76575 Beta virt. eigenvalues -- 0.77331 0.78265 0.79315 0.79603 0.80813 Beta virt. eigenvalues -- 0.83029 0.83737 0.83940 0.86243 0.87099 Beta virt. eigenvalues -- 0.88868 0.89130 0.89572 0.90955 0.91295 Beta virt. eigenvalues -- 0.92590 0.93452 0.94018 0.95476 0.96046 Beta virt. eigenvalues -- 0.97121 0.98595 0.98827 0.99844 1.00397 Beta virt. eigenvalues -- 1.00827 1.01388 1.03007 1.03792 1.04277 Beta virt. eigenvalues -- 1.05275 1.07594 1.08331 1.08931 1.10873 Beta virt. eigenvalues -- 1.11880 1.13153 1.13360 1.13808 1.14752 Beta virt. eigenvalues -- 1.15542 1.18787 1.19082 1.20139 1.22347 Beta virt. eigenvalues -- 1.23616 1.24121 1.24870 1.26039 1.28115 Beta virt. eigenvalues -- 1.29743 1.30012 1.31392 1.33339 1.35198 Beta virt. eigenvalues -- 1.35628 1.36470 1.37229 1.38592 1.39761 Beta virt. eigenvalues -- 1.40991 1.41709 1.43442 1.44343 1.44994 Beta virt. eigenvalues -- 1.45399 1.46680 1.48994 1.49415 1.51368 Beta virt. eigenvalues -- 1.51952 1.54041 1.54533 1.57348 1.57943 Beta virt. eigenvalues -- 1.58414 1.59496 1.60877 1.62462 1.64156 Beta virt. eigenvalues -- 1.64773 1.66035 1.67217 1.69307 1.70613 Beta virt. eigenvalues -- 1.72803 1.75107 1.76115 1.76793 1.78881 Beta virt. eigenvalues -- 1.79814 1.82051 1.84062 1.85842 1.87294 Beta virt. eigenvalues -- 1.90349 1.91051 1.92707 1.93654 1.96057 Beta virt. eigenvalues -- 1.98037 1.99991 2.01360 2.04561 2.05559 Beta virt. eigenvalues -- 2.07790 2.08066 2.11238 2.13373 2.14278 Beta virt. eigenvalues -- 2.14986 2.16004 2.20851 2.21591 2.24264 Beta virt. eigenvalues -- 2.25626 2.27633 2.28619 2.30710 2.32877 Beta virt. eigenvalues -- 2.34920 2.36387 2.36673 2.37872 2.38851 Beta virt. eigenvalues -- 2.41137 2.42267 2.43301 2.45276 2.47333 Beta virt. eigenvalues -- 2.49972 2.52933 2.54848 2.55428 2.57934 Beta virt. eigenvalues -- 2.60480 2.62000 2.62658 2.65103 2.66614 Beta virt. eigenvalues -- 2.68434 2.71291 2.71686 2.73766 2.74341 Beta virt. eigenvalues -- 2.76904 2.78747 2.81131 2.81709 2.83974 Beta virt. eigenvalues -- 2.86829 2.88925 2.92641 2.93892 2.95820 Beta virt. eigenvalues -- 2.97713 3.00577 3.01835 3.03811 3.06326 Beta virt. eigenvalues -- 3.09174 3.12930 3.14864 3.17423 3.19859 Beta virt. eigenvalues -- 3.24158 3.24950 3.28164 3.31974 3.34781 Beta virt. eigenvalues -- 3.35158 3.38252 3.43251 3.45147 3.46787 Beta virt. eigenvalues -- 3.50001 3.51958 3.55363 3.55931 3.58123 Beta virt. eigenvalues -- 3.59835 3.61686 3.65062 3.66114 3.70189 Beta virt. eigenvalues -- 3.70478 3.73287 3.75229 3.76116 3.78947 Beta virt. eigenvalues -- 3.81253 3.83122 3.87726 3.89558 3.91347 Beta virt. eigenvalues -- 3.92159 3.95271 3.97847 3.99374 4.01092 Beta virt. eigenvalues -- 4.05577 4.06567 4.08989 4.10140 4.11101 Beta virt. eigenvalues -- 4.12475 4.14814 4.16474 4.20558 4.22899 Beta virt. eigenvalues -- 4.25399 4.29584 4.31043 4.34793 4.36681 Beta virt. eigenvalues -- 4.40582 4.42932 4.44581 4.46818 4.48241 Beta virt. eigenvalues -- 4.51221 4.53495 4.56034 4.58912 4.63326 Beta virt. eigenvalues -- 4.64334 4.66813 4.70361 4.73890 4.78428 Beta virt. eigenvalues -- 4.83301 4.85998 4.87656 4.90576 4.93102 Beta virt. eigenvalues -- 4.93416 4.95626 4.97886 5.04276 5.10064 Beta virt. eigenvalues -- 5.12396 5.13285 5.15996 5.18950 5.21223 Beta virt. eigenvalues -- 5.24471 5.27678 5.28941 5.35369 5.38433 Beta virt. eigenvalues -- 5.39519 5.42612 5.54567 5.63363 5.66554 Beta virt. eigenvalues -- 5.75367 5.80004 5.81846 5.84551 5.93892 Beta virt. eigenvalues -- 6.05560 6.13573 6.17934 6.23035 6.24670 Beta virt. eigenvalues -- 6.26546 6.30203 6.38266 6.39369 6.42306 Beta virt. eigenvalues -- 6.51025 6.51488 6.53945 6.55151 6.58309 Beta virt. eigenvalues -- 6.59040 6.61713 6.65304 6.72611 6.80335 Beta virt. eigenvalues -- 6.82825 6.83608 6.86524 6.86663 6.88041 Beta virt. eigenvalues -- 6.89483 6.91748 6.95022 6.96336 6.98445 Beta virt. eigenvalues -- 6.99205 7.01367 7.03757 7.05933 7.09861 Beta virt. eigenvalues -- 7.15201 7.16936 7.18450 7.21132 7.21818 Beta virt. eigenvalues -- 7.27996 7.34017 7.36863 7.40132 7.45686 Beta virt. eigenvalues -- 7.50610 7.56305 7.66805 7.80762 7.86051 Beta virt. eigenvalues -- 8.13940 8.15033 8.36641 14.61981 14.87211 Beta virt. eigenvalues -- 15.03596 15.20563 15.87370 17.12746 18.16889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062572 0.368019 -0.055497 0.004464 -0.061387 0.078303 2 H 0.368019 0.346144 -0.072732 -0.003070 -0.009127 0.009971 3 C -0.055497 -0.072732 5.654026 0.440562 0.492803 -0.396431 4 H 0.004464 -0.003070 0.440562 0.375220 0.023887 -0.098349 5 H -0.061387 -0.009127 0.492803 0.023887 0.403542 -0.136847 6 C 0.078303 0.009971 -0.396431 -0.098349 -0.136847 6.448125 7 O -0.002844 0.011524 -0.044220 0.006182 -0.000060 0.173498 8 O -0.003117 0.040635 0.013794 -0.008925 -0.002792 0.005528 9 O -0.056137 -0.011580 -0.010844 -0.007593 0.001587 0.004184 10 H 0.017861 -0.001739 0.000543 -0.002516 0.000471 -0.004123 11 O 0.024339 -0.017179 -0.005131 -0.001311 -0.019956 0.015877 12 H 0.031548 0.000545 0.002111 -0.000916 0.001101 -0.001092 7 8 9 10 11 12 1 C -0.002844 -0.003117 -0.056137 0.017861 0.024339 0.031548 2 H 0.011524 0.040635 -0.011580 -0.001739 -0.017179 0.000545 3 C -0.044220 0.013794 -0.010844 0.000543 -0.005131 0.002111 4 H 0.006182 -0.008925 -0.007593 -0.002516 -0.001311 -0.000916 5 H -0.000060 -0.002792 0.001587 0.000471 -0.019956 0.001101 6 C 0.173498 0.005528 0.004184 -0.004123 0.015877 -0.001092 7 O 8.339061 -0.005715 0.003204 0.003952 0.000544 -0.000229 8 O -0.005715 8.569687 -0.228475 0.031735 -0.047856 -0.001472 9 O 0.003204 -0.228475 8.389755 0.169738 0.013409 0.015451 10 H 0.003952 0.031735 0.169738 0.614183 -0.000657 -0.001143 11 O 0.000544 -0.047856 0.013409 -0.000657 8.367371 0.189600 12 H -0.000229 -0.001472 0.015451 -0.001143 0.189600 0.678492 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.103205 0.014906 -0.055261 -0.022958 -0.026870 0.052307 2 H 0.014906 0.006258 -0.019776 -0.004138 -0.006898 0.009515 3 C -0.055261 -0.019776 0.242993 0.033638 0.034134 -0.225673 4 H -0.022958 -0.004138 0.033638 0.013493 0.012116 -0.051532 5 H -0.026870 -0.006898 0.034134 0.012116 0.009635 -0.044629 6 C 0.052307 0.009515 -0.225673 -0.051532 -0.044629 1.200982 7 O 0.009206 0.004660 0.007823 0.002718 0.001958 -0.227462 8 O -0.002388 -0.001781 0.006090 -0.000011 0.001165 -0.003443 9 O -0.002709 -0.001220 0.004303 0.000779 0.000614 -0.002175 10 H 0.001135 0.000394 -0.002780 -0.000938 -0.000403 0.003436 11 O -0.005245 -0.001947 0.002572 -0.000153 0.001552 -0.001423 12 H -0.002709 -0.000191 0.001059 0.001006 0.000761 -0.000206 7 8 9 10 11 12 1 C 0.009206 -0.002388 -0.002709 0.001135 -0.005245 -0.002709 2 H 0.004660 -0.001781 -0.001220 0.000394 -0.001947 -0.000191 3 C 0.007823 0.006090 0.004303 -0.002780 0.002572 0.001059 4 H 0.002718 -0.000011 0.000779 -0.000938 -0.000153 0.001006 5 H 0.001958 0.001165 0.000614 -0.000403 0.001552 0.000761 6 C -0.227462 -0.003443 -0.002175 0.003436 -0.001423 -0.000206 7 O 0.426291 -0.001065 -0.000672 -0.000335 0.000743 -0.000242 8 O -0.001065 0.001105 -0.000203 0.000438 -0.000655 -0.000337 9 O -0.000672 -0.000203 0.001103 -0.000026 -0.000023 0.000339 10 H -0.000335 0.000438 -0.000026 -0.000599 0.000118 -0.000063 11 O 0.000743 -0.000655 -0.000023 0.000118 0.006456 0.003708 12 H -0.000242 -0.000337 0.000339 -0.000063 0.003708 -0.000231 Mulliken charges and spin densities: 1 2 1 C 0.591876 0.062619 2 H 0.338590 -0.000217 3 C -0.018985 0.029122 4 H 0.272366 -0.015980 5 H 0.306778 -0.016865 6 C -0.098644 0.709696 7 O -0.484899 0.223623 8 O -0.363028 -0.001087 9 O -0.282700 0.000113 10 H 0.171693 0.000376 11 O -0.519052 0.005706 12 H 0.086005 0.002895 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.930466 0.062402 3 C 0.560159 -0.003723 6 C -0.098644 0.709696 7 O -0.484899 0.223623 8 O -0.363028 -0.001087 9 O -0.111007 0.000489 11 O -0.433047 0.008600 APT charges: 1 1 C 0.864282 2 H -0.044742 3 C -0.042435 4 H 0.063527 5 H 0.053261 6 C 0.373488 7 O -0.460942 8 O -0.367965 9 O -0.289890 10 H 0.260679 11 O -0.672366 12 H 0.263103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.819540 3 C 0.074352 6 C 0.373488 7 O -0.460942 8 O -0.367965 9 O -0.029211 11 O -0.409263 Electronic spatial extent (au): = 728.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8177 Y= -0.6981 Z= -0.0095 Tot= 1.0751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6962 YY= -37.2894 ZZ= -39.5054 XY= -0.4669 XZ= -4.5102 YZ= 3.1255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8658 YY= 3.5409 ZZ= 1.3249 XY= -0.4669 XZ= -4.5102 YZ= 3.1255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.0099 YYY= 17.4568 ZZZ= -3.5555 XYY= -5.7618 XXY= -2.8554 XXZ= -8.6010 XZZ= 5.8702 YZZ= 0.0760 YYZ= 2.3234 XYZ= 0.5616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.9890 YYYY= -223.8012 ZZZZ= -114.4730 XXXY= -12.7657 XXXZ= -15.9245 YYYX= -1.6924 YYYZ= 10.0720 ZZZX= 5.3243 ZZZY= 6.7827 XXYY= -136.4948 XXZZ= -107.8063 YYZZ= -60.3618 XXYZ= 10.3984 YYXZ= -1.4619 ZZXY= -4.9837 N-N= 3.137807610858D+02 E-N=-1.610354315477D+03 KE= 4.158078444143D+02 Exact polarizability: 59.155 -1.932 55.043 -0.217 -0.325 52.470 Approx polarizability: 56.815 -3.298 58.488 3.239 -1.357 61.381 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02519 28.31826 10.10466 9.44595 2 H(1) -0.00059 -2.65816 -0.94850 -0.88667 3 C(13) 0.12064 135.62175 48.39321 45.23855 4 H(1) -0.00169 -7.53349 -2.68814 -2.51290 5 H(1) -0.00190 -8.50936 -3.03635 -2.83842 6 C(13) 0.29447 331.03684 118.12217 110.42200 7 O(17) 0.05267 -31.92778 -11.39262 -10.64996 8 O(17) -0.00009 0.05552 0.01981 0.01852 9 O(17) 0.00139 -0.84191 -0.30041 -0.28083 10 H(1) 0.00007 0.31456 0.11224 0.10493 11 O(17) 0.03011 -18.25090 -6.51238 -6.08785 12 H(1) 0.00203 9.06682 3.23527 3.02437 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002548 -0.024127 0.021579 2 Atom 0.001937 -0.006477 0.004540 3 Atom 0.163747 -0.066753 -0.096994 4 Atom 0.010010 -0.017113 0.007103 5 Atom -0.001048 0.017556 -0.016508 6 Atom 0.099464 -0.280969 0.181505 7 Atom 0.680142 -0.701783 0.021641 8 Atom 0.012005 -0.006168 -0.005837 9 Atom 0.001244 0.000058 -0.001302 10 Atom 0.000647 0.002522 -0.003169 11 Atom 0.021582 -0.009843 -0.011739 12 Atom 0.003242 -0.001955 -0.001288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.011328 -0.036550 -0.016913 2 Atom -0.001994 -0.005563 0.001990 3 Atom -0.094397 0.037385 -0.010915 4 Atom -0.000299 0.019098 0.002221 5 Atom -0.016196 0.000991 -0.005563 6 Atom 0.160454 -0.486738 -0.156053 7 Atom 0.172039 -0.977795 -0.184597 8 Atom 0.004403 0.000737 -0.000704 9 Atom 0.003720 0.000054 0.001508 10 Atom 0.004546 0.000608 0.000654 11 Atom -0.010549 -0.010149 0.003848 12 Atom -0.000385 -0.001936 -0.000450 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0298 -3.996 -1.426 -1.333 0.1034 0.9205 0.3767 1 C(13) Bbb -0.0253 -3.391 -1.210 -1.131 0.8015 -0.3014 0.5165 Bcc 0.0550 7.386 2.636 2.464 -0.5890 -0.2485 0.7689 Baa -0.0070 -3.731 -1.331 -1.244 0.1627 0.9825 -0.0910 2 H(1) Bbb -0.0025 -1.308 -0.467 -0.436 0.7710 -0.0690 0.6331 Bcc 0.0094 5.039 1.798 1.681 -0.6157 0.1732 0.7687 Baa -0.1037 -13.911 -4.964 -4.640 -0.2937 -0.5123 0.8070 3 C(13) Bbb -0.0988 -13.265 -4.733 -4.425 0.2025 0.7917 0.5763 Bcc 0.2025 27.176 9.697 9.065 0.9342 -0.3327 0.1287 Baa -0.0176 -9.405 -3.356 -3.137 0.1512 0.9673 -0.2037 4 H(1) Bbb -0.0101 -5.399 -1.927 -1.801 -0.6641 0.2520 0.7039 Bcc 0.0277 14.804 5.283 4.938 0.7322 0.0288 0.6805 Baa -0.0177 -9.420 -3.361 -3.142 0.1644 0.2273 0.9599 5 H(1) Bbb -0.0099 -5.291 -1.888 -1.765 0.8549 0.4526 -0.2535 Bcc 0.0276 14.711 5.249 4.907 -0.4921 0.8623 -0.1199 Baa -0.3548 -47.608 -16.988 -15.880 0.7161 -0.4745 0.5119 6 C(13) Bbb -0.3261 -43.760 -15.615 -14.597 0.2235 0.8506 0.4759 Bcc 0.6809 91.367 32.602 30.477 -0.6612 -0.2263 0.7152 Baa -0.7610 55.063 19.648 18.367 0.2260 0.8465 0.4821 7 O(17) Bbb -0.6506 47.080 16.799 15.704 0.5485 -0.5195 0.6551 Bcc 1.4116 -102.144 -36.447 -34.071 0.8050 0.1163 -0.5817 Baa -0.0076 0.549 0.196 0.183 -0.2126 0.8730 0.4389 8 O(17) Bbb -0.0054 0.393 0.140 0.131 0.0716 -0.4341 0.8980 Bcc 0.0130 -0.943 -0.336 -0.315 0.9745 0.2224 0.0298 Baa -0.0037 0.266 0.095 0.089 -0.5378 0.7166 -0.4442 9 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.4176 0.2313 0.8787 Bcc 0.0046 -0.333 -0.119 -0.111 0.7324 0.6580 0.1748 Baa -0.0033 -1.744 -0.622 -0.582 -0.2626 0.0978 0.9599 10 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.7314 -0.6287 0.2641 Bcc 0.0063 3.366 1.201 1.123 0.6293 0.7715 0.0936 Baa -0.0150 1.083 0.386 0.361 0.1359 -0.4008 0.9060 11 O(17) Bbb -0.0128 0.926 0.331 0.309 0.3646 0.8705 0.3305 Bcc 0.0278 -2.009 -0.717 -0.670 0.9212 -0.2855 -0.2645 Baa -0.0025 -1.354 -0.483 -0.452 0.2699 0.6937 0.6678 12 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.2146 0.7195 -0.6605 Bcc 0.0040 2.115 0.755 0.706 0.9387 -0.0349 -0.3431 --------------------------------------------------------------------------------- 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 --- -5.8811 -0.0012 0.0006 0.0009 6.5771 7.8596 Low frequencies --- 14.5213 115.2075 168.9452 Diagonal vibrational polarizability: 71.8924683 674.4281898 264.0696051 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 -- 11.3580 115.1909 168.9450 Red. masses -- 7.3754 6.2886 3.5539 Frc consts -- 0.0006 0.0492 0.0598 IR Inten -- 4.3632 2.9743 4.0918 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.03 0.02 -0.03 -0.03 -0.06 0.00 0.05 2 1 0.21 -0.19 -0.04 -0.04 0.01 -0.02 -0.24 0.05 0.10 3 6 0.03 -0.16 -0.10 0.05 0.01 0.02 0.04 0.10 0.18 4 1 0.01 -0.25 -0.06 0.29 -0.38 0.07 -0.06 0.49 0.07 5 1 0.00 -0.17 -0.18 -0.32 0.00 -0.30 0.25 0.11 0.51 6 6 0.05 -0.07 -0.04 0.17 0.44 0.23 0.00 -0.14 -0.08 7 8 0.15 0.37 0.21 0.07 -0.15 -0.13 0.21 0.04 -0.05 8 8 -0.02 -0.10 -0.08 0.04 -0.02 0.02 -0.01 0.00 0.05 9 8 -0.35 0.01 -0.09 -0.28 -0.02 0.08 -0.11 0.07 0.03 10 1 -0.48 -0.15 -0.24 -0.28 -0.02 -0.11 -0.14 0.04 -0.05 11 8 0.10 0.02 0.11 0.01 -0.09 -0.10 -0.05 -0.12 -0.17 12 1 0.13 0.03 0.16 -0.02 -0.15 -0.16 -0.14 -0.17 -0.29 4 5 6 A A A Frequencies -- 170.9665 284.2369 296.5738 Red. masses -- 8.0866 1.7347 1.5740 Frc consts -- 0.1393 0.0826 0.0816 IR Inten -- 2.4956 102.1760 33.3258 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 -0.06 -0.01 0.02 0.02 0.03 -0.03 -0.02 2 1 0.14 0.16 -0.10 -0.01 0.07 0.00 0.03 -0.09 0.00 3 6 0.04 0.15 -0.10 -0.02 -0.07 -0.02 0.03 0.11 0.03 4 1 -0.01 0.28 -0.13 0.00 -0.25 0.04 0.02 0.33 -0.05 5 1 0.20 0.15 0.03 -0.06 -0.08 -0.19 0.07 0.13 0.27 6 6 -0.06 -0.12 -0.02 0.00 -0.01 0.02 0.00 0.04 -0.02 7 8 -0.32 -0.05 0.14 0.04 -0.02 0.00 -0.06 0.02 -0.01 8 8 0.43 0.04 -0.01 0.01 0.03 0.03 -0.01 -0.02 -0.03 9 8 -0.16 0.14 0.04 0.07 0.16 -0.07 -0.01 -0.12 0.01 10 1 -0.20 0.09 -0.34 -0.54 -0.56 0.45 -0.42 -0.60 0.44 11 8 -0.03 -0.23 -0.01 -0.05 -0.06 0.01 0.05 0.04 0.00 12 1 0.07 -0.35 0.06 -0.04 -0.14 -0.01 0.04 0.04 -0.02 7 8 9 A A A Frequencies -- 329.9702 378.3162 465.5567 Red. masses -- 1.1220 7.7921 4.1017 Frc consts -- 0.0720 0.6571 0.5238 IR Inten -- 104.2890 3.1914 41.7566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.13 0.17 -0.21 0.07 -0.03 -0.09 2 1 -0.05 0.01 -0.01 -0.03 0.12 -0.22 0.20 0.06 -0.16 3 6 -0.02 0.00 0.02 0.06 0.08 -0.08 0.14 0.05 -0.12 4 1 0.00 0.01 0.01 0.27 0.09 -0.16 0.22 0.36 -0.26 5 1 -0.01 0.00 0.03 0.29 0.07 -0.10 0.19 0.08 0.23 6 6 -0.01 0.00 0.02 0.06 -0.11 0.14 0.18 0.04 -0.06 7 8 0.02 -0.01 0.00 0.25 -0.10 0.06 -0.05 0.00 0.02 8 8 0.04 -0.02 0.00 0.11 0.14 -0.18 -0.27 0.05 0.06 9 8 0.00 0.01 -0.01 -0.04 -0.20 0.02 0.02 0.08 0.02 10 1 -0.05 -0.05 -0.01 -0.01 -0.16 0.11 0.12 0.19 0.09 11 8 -0.02 -0.03 -0.05 -0.34 0.07 0.20 -0.06 -0.21 0.08 12 1 0.17 0.84 0.50 -0.08 -0.25 0.37 0.24 -0.01 0.49 10 11 12 A A A Frequencies -- 645.2588 673.5956 833.4812 Red. masses -- 2.6933 7.6381 4.4802 Frc consts -- 0.6607 2.0419 1.8337 IR Inten -- 20.4685 10.8853 15.8544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.16 -0.14 -0.18 -0.05 0.10 -0.02 0.04 0.02 2 1 0.12 0.00 -0.24 -0.42 -0.03 0.16 -0.02 0.03 0.02 3 6 -0.06 -0.09 -0.12 0.18 -0.09 0.08 -0.01 0.36 -0.20 4 1 0.13 0.53 -0.39 0.10 -0.15 0.12 0.07 -0.25 -0.02 5 1 0.04 -0.04 0.55 0.08 -0.09 -0.06 -0.16 0.32 -0.68 6 6 -0.04 0.05 0.08 0.47 0.02 -0.28 -0.01 -0.10 0.03 7 8 0.04 -0.02 0.00 -0.18 0.04 0.02 0.08 -0.04 0.05 8 8 0.06 -0.09 0.10 0.10 -0.14 0.08 -0.05 -0.24 0.17 9 8 0.03 0.11 0.04 0.01 0.02 -0.01 0.01 0.01 -0.04 10 1 -0.04 0.02 -0.08 -0.08 -0.08 -0.12 -0.05 -0.07 -0.16 11 8 -0.02 0.12 0.01 -0.24 0.18 0.00 0.00 0.04 -0.01 12 1 -0.10 -0.03 -0.13 -0.35 0.13 -0.14 -0.11 0.08 -0.11 13 14 15 A A A Frequencies -- 897.8944 926.4975 1021.1529 Red. masses -- 3.4396 4.1194 2.6559 Frc consts -- 1.6339 2.0834 1.6317 IR Inten -- 3.6359 26.2055 35.5342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 0.03 0.24 0.12 0.07 -0.07 -0.19 2 1 -0.06 0.04 -0.06 0.12 0.47 0.03 0.15 0.16 -0.29 3 6 0.31 -0.05 0.10 -0.02 -0.13 -0.09 -0.05 0.04 0.17 4 1 0.65 -0.21 0.03 -0.24 0.36 -0.18 0.14 -0.23 0.20 5 1 0.46 -0.08 -0.25 0.45 -0.12 0.29 -0.67 0.06 0.08 6 6 -0.26 0.02 0.02 0.00 0.07 0.04 0.03 -0.05 -0.05 7 8 -0.05 0.07 -0.09 0.00 -0.01 -0.01 -0.01 0.00 0.01 8 8 -0.01 -0.08 0.06 0.02 0.00 0.21 0.02 0.07 0.16 9 8 0.00 0.01 -0.01 -0.05 -0.15 -0.24 -0.02 -0.04 -0.12 10 1 -0.02 -0.02 -0.08 0.04 -0.05 -0.08 0.04 0.03 -0.03 11 8 -0.05 0.03 0.01 -0.01 -0.02 -0.02 -0.02 0.04 -0.01 12 1 0.07 -0.08 0.10 -0.01 -0.01 -0.01 0.27 -0.20 0.22 16 17 18 A A A Frequencies -- 1065.6739 1125.5041 1207.4300 Red. masses -- 3.3443 6.0691 1.2356 Frc consts -- 2.2377 4.5297 1.0614 IR Inten -- 46.9254 101.8590 26.4266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.21 0.09 0.40 -0.23 0.23 0.01 0.09 0.06 2 1 -0.10 -0.21 0.09 0.54 -0.22 0.18 0.35 0.23 -0.09 3 6 0.07 0.05 -0.09 0.09 0.03 -0.09 -0.01 -0.02 0.01 4 1 0.44 -0.04 -0.18 -0.24 -0.02 0.04 0.62 0.01 -0.21 5 1 -0.02 0.05 -0.14 -0.19 0.05 0.09 -0.47 0.02 0.20 6 6 -0.03 -0.02 -0.01 -0.08 0.00 0.04 0.00 -0.03 -0.02 7 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 8 8 0.05 0.22 0.08 -0.01 0.07 -0.02 -0.01 -0.04 -0.05 9 8 -0.03 -0.05 -0.11 -0.02 -0.02 -0.02 0.00 0.00 0.02 10 1 0.12 0.12 0.19 0.08 0.08 0.12 -0.01 -0.02 -0.01 11 8 0.08 -0.05 0.06 -0.30 0.10 -0.12 0.00 -0.02 0.01 12 1 -0.44 0.35 -0.36 -0.24 0.15 -0.03 -0.23 0.16 -0.18 19 20 21 A A A Frequencies -- 1268.2120 1320.1258 1386.8437 Red. masses -- 1.1969 1.4188 1.1759 Frc consts -- 1.1342 1.4568 1.3326 IR Inten -- 6.9541 58.3582 15.8096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.02 0.03 -0.06 0.05 -0.09 0.02 2 1 0.59 -0.01 -0.25 -0.03 0.19 -0.12 -0.35 0.85 -0.19 3 6 -0.06 0.02 0.08 0.16 -0.02 -0.02 -0.03 0.02 0.01 4 1 -0.12 -0.08 0.14 -0.63 0.06 0.21 0.03 -0.08 0.02 5 1 0.48 -0.03 -0.18 -0.49 0.03 0.13 0.19 0.00 -0.01 6 6 0.03 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.04 9 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 10 1 -0.01 -0.01 -0.02 -0.03 -0.04 -0.08 0.06 0.09 0.19 11 8 -0.01 -0.02 0.02 0.01 -0.03 0.05 0.01 0.01 0.02 12 1 -0.36 0.26 -0.27 -0.32 0.23 -0.23 -0.05 0.04 -0.04 22 23 24 A A A Frequencies -- 1412.8413 1431.6121 1448.6314 Red. masses -- 1.1798 1.0888 1.5330 Frc consts -- 1.3876 1.3148 1.8955 IR Inten -- 47.3062 28.7377 41.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 0.00 -0.03 0.03 0.15 0.06 -0.10 2 1 -0.29 0.03 0.08 0.05 0.15 -0.05 -0.56 -0.30 0.24 3 6 -0.04 0.01 -0.01 0.01 -0.03 0.06 -0.05 -0.03 0.04 4 1 0.13 -0.17 0.00 -0.03 0.63 -0.18 0.15 0.22 -0.12 5 1 0.11 0.00 0.16 -0.16 -0.05 -0.65 -0.04 -0.05 -0.18 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 -0.03 0.05 0.02 -0.01 0.02 0.00 0.00 -0.03 0.02 9 8 0.04 -0.02 0.03 0.01 -0.01 0.01 -0.02 0.01 -0.02 10 1 -0.24 -0.37 -0.76 -0.08 -0.13 -0.24 0.11 0.17 0.32 11 8 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.04 12 1 -0.14 0.10 -0.09 0.05 -0.03 0.03 -0.34 0.25 -0.23 25 26 27 A A A Frequencies -- 1958.2249 3045.0957 3098.1685 Red. masses -- 12.4491 1.0847 1.0623 Frc consts -- 28.1263 5.9260 6.0076 IR Inten -- 139.6722 19.9043 1.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.02 -0.03 -0.08 0.00 0.00 0.00 2 1 0.04 0.03 0.00 0.28 0.32 0.90 -0.01 0.00 -0.01 3 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.05 0.05 4 1 -0.13 0.15 -0.01 -0.02 -0.02 -0.05 -0.18 -0.21 -0.53 5 1 -0.14 0.00 -0.11 0.00 -0.03 0.00 0.05 0.80 -0.04 6 6 0.28 -0.41 0.60 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.19 0.29 -0.43 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3142.8788 3832.5600 3879.1943 Red. masses -- 1.0993 1.0683 1.0658 Frc consts -- 6.3978 9.2452 9.4498 IR Inten -- 0.0969 46.1872 50.2542 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 0.02 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.24 0.25 0.72 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.59 -0.05 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 -0.05 0.04 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.77 -0.64 0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 12 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.73 -0.24 0.64 ------------------- - 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 -- 452.05625 855.300101083.05779 X 0.99988 -0.00690 -0.01359 Y 0.00707 0.99990 0.01230 Z 0.01350 -0.01240 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19160 0.10127 0.07997 Rotational constants (GHZ): 3.99229 2.11007 1.66634 Zero-point vibrational energy 226345.4 (Joules/Mol) 54.09784 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.34 165.73 243.07 245.98 408.95 (Kelvin) 426.70 474.75 544.31 669.83 928.38 969.15 1199.19 1291.87 1333.02 1469.21 1533.27 1619.35 1737.22 1824.67 1899.36 1995.36 2032.76 2059.77 2084.25 2817.45 4381.21 4457.57 4521.90 5514.19 5581.29 Zero-point correction= 0.086210 (Hartree/Particle) Thermal correction to Energy= 0.094302 Thermal correction to Enthalpy= 0.095246 Thermal correction to Gibbs Free Energy= 0.051476 Sum of electronic and zero-point Energies= -418.008836 Sum of electronic and thermal Energies= -418.000744 Sum of electronic and thermal Enthalpies= -417.999800 Sum of electronic and thermal Free Energies= -418.043571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.176 26.707 92.124 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.529 Vibrational 57.398 20.745 23.353 Vibration 1 0.593 1.987 7.758 Vibration 2 0.608 1.937 3.180 Vibration 3 0.625 1.881 2.447 Vibration 4 0.626 1.878 2.425 Vibration 5 0.683 1.703 1.508 Vibration 6 0.690 1.680 1.436 Vibration 7 0.713 1.616 1.260 Vibration 8 0.749 1.516 1.046 Vibration 9 0.823 1.326 0.750 Q Log10(Q) Ln(Q) Total Bot 0.210338D-23 -23.677083 -54.518498 Total V=0 0.948120D+16 15.976863 36.788087 Vib (Bot) 0.107326D-36 -36.969296 -85.124951 Vib (Bot) 1 0.182426D+02 1.261086 2.903758 Vib (Bot) 2 0.177602D+01 0.249447 0.574372 Vib (Bot) 3 0.119326D+01 0.076735 0.176688 Vib (Bot) 4 0.117837D+01 0.071283 0.164135 Vib (Bot) 5 0.674893D+00 -0.170765 -0.393201 Vib (Bot) 6 0.642477D+00 -0.192142 -0.442424 Vib (Bot) 7 0.566262D+00 -0.246982 -0.568698 Vib (Bot) 8 0.478484D+00 -0.320133 -0.737133 Vib (Bot) 9 0.363660D+00 -0.439305 -1.011537 Vib (V=0) 0.483782D+03 2.684650 6.181634 Vib (V=0) 1 0.187494D+02 1.272988 2.931163 Vib (V=0) 2 0.234506D+01 0.370153 0.852309 Vib (V=0) 3 0.179378D+01 0.253769 0.584325 Vib (V=0) 4 0.178006D+01 0.250436 0.576649 Vib (V=0) 5 0.133993D+01 0.127082 0.292617 Vib (V=0) 6 0.131411D+01 0.118632 0.273161 Vib (V=0) 7 0.125542D+01 0.098788 0.227467 Vib (V=0) 8 0.119206D+01 0.076298 0.175683 Vib (V=0) 9 0.111826D+01 0.048544 0.111776 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.231648D+06 5.364828 12.352972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000131 -0.000000435 -0.000000358 2 1 0.000001383 -0.000001165 -0.000000393 3 6 -0.000000498 0.000000214 0.000000092 4 1 -0.000001589 0.000000815 -0.000000282 5 1 -0.000000731 -0.000000124 -0.000000537 6 6 -0.000000039 0.000001691 0.000001322 7 8 0.000001221 0.000000652 0.000002058 8 8 0.000000849 -0.000000295 0.000000236 9 8 -0.000000497 0.000000576 0.000000338 10 1 -0.000000093 0.000001114 0.000001329 11 8 -0.000000258 -0.000001203 -0.000001753 12 1 0.000000121 -0.000001840 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 RMS 0.000000996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000342 RMS 0.000000089 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 --- 0.00011 0.00138 0.00391 0.00885 0.01253 Eigenvalues --- 0.03638 0.04225 0.05555 0.06970 0.09076 Eigenvalues --- 0.09507 0.11821 0.15553 0.16353 0.18562 Eigenvalues --- 0.19255 0.20888 0.21536 0.27434 0.28735 Eigenvalues --- 0.30006 0.32475 0.33389 0.34554 0.34999 Eigenvalues --- 0.40409 0.46068 0.52679 0.54262 0.99663 Angle between quadratic step and forces= 78.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027126 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R2 2.87961 0.00000 0.00000 0.00000 0.00000 2.87961 R3 2.65340 0.00000 0.00000 -0.00001 -0.00001 2.65339 R4 2.63081 0.00000 0.00000 0.00000 0.00000 2.63082 R5 2.05799 0.00000 0.00000 0.00001 0.00001 2.05799 R6 2.06018 0.00000 0.00000 -0.00001 -0.00001 2.06017 R7 2.84357 0.00000 0.00000 -0.00001 -0.00001 2.84356 R8 2.22238 0.00000 0.00000 0.00000 0.00000 2.22238 R9 2.69937 0.00000 0.00000 -0.00001 -0.00001 2.69936 R10 1.81948 0.00000 0.00000 0.00000 0.00000 1.81948 R11 1.81293 0.00000 0.00000 0.00000 0.00000 1.81293 A1 1.93589 0.00000 0.00000 0.00000 0.00000 1.93589 A2 1.75715 0.00000 0.00000 0.00000 0.00000 1.75716 A3 1.95486 0.00000 0.00000 -0.00001 -0.00001 1.95485 A4 2.00130 0.00000 0.00000 0.00002 0.00002 2.00132 A5 1.85136 0.00000 0.00000 -0.00002 -0.00002 1.85134 A6 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A7 1.92169 0.00000 0.00000 -0.00002 -0.00002 1.92167 A8 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A9 2.01280 0.00000 0.00000 0.00003 0.00003 2.01284 A10 1.85507 0.00000 0.00000 -0.00001 -0.00001 1.85506 A11 1.88874 0.00000 0.00000 -0.00006 -0.00006 1.88868 A12 1.87130 0.00000 0.00000 0.00004 0.00004 1.87134 A13 2.25950 0.00000 0.00000 0.00002 0.00002 2.25952 A14 1.91536 0.00000 0.00000 0.00001 0.00001 1.91537 A15 1.74889 0.00000 0.00000 0.00000 0.00000 1.74889 A16 1.89484 0.00000 0.00000 0.00000 0.00000 1.89484 D1 -3.12321 0.00000 0.00000 -0.00019 -0.00019 -3.12340 D2 1.12865 0.00000 0.00000 -0.00018 -0.00018 1.12847 D3 -0.98018 0.00000 0.00000 -0.00025 -0.00025 -0.98043 D4 -1.14765 0.00000 0.00000 -0.00017 -0.00017 -1.14782 D5 3.10421 0.00000 0.00000 -0.00016 -0.00016 3.10405 D6 0.99538 0.00000 0.00000 -0.00024 -0.00024 0.99514 D7 1.03341 0.00000 0.00000 -0.00017 -0.00017 1.03324 D8 -0.99792 0.00000 0.00000 -0.00016 -0.00016 -0.99807 D9 -3.10674 0.00000 0.00000 -0.00023 -0.00023 -3.10698 D10 2.98575 0.00000 0.00000 -0.00011 -0.00011 2.98564 D11 0.90699 0.00000 0.00000 -0.00013 -0.00013 0.90687 D12 -1.21256 0.00000 0.00000 -0.00012 -0.00012 -1.21268 D13 1.06913 0.00000 0.00000 -0.00001 -0.00001 1.06912 D14 -3.09966 0.00000 0.00000 -0.00003 -0.00003 -3.09969 D15 -0.89691 0.00000 0.00000 -0.00001 -0.00001 -0.89693 D16 0.03431 0.00000 0.00000 -0.00048 -0.00048 0.03384 D17 2.19479 0.00000 0.00000 -0.00052 -0.00052 2.19427 D18 -2.09395 0.00000 0.00000 -0.00053 -0.00053 -2.09448 D19 -2.13204 0.00000 0.00000 0.00013 0.00013 -2.13191 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 14 00:44:32 2016.