Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2389079/Gau-22843.inp" -scrdir="/scratch/2389079/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 22848. 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 4-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=Conf-search-SYBYL-default11.chk ----------------------------------------------------- # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz ----------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0 0.47318 -0.50692 0.52557 H 0 0.08207 -1.52627 0.52045 C 0 -0.08828 0.35891 -0.59959 H 0 0.18305 -0.11536 -1.55282 H 0 0.35384 1.36196 -0.5707 C 0 -1.59764 0.46905 -0.52168 H 0 -2.15362 -0.49252 -0.54649 O 0 -2.19315 1.52137 -0.44548 O 0 1.9443 -0.64308 0.32295 O 0 2.21974 -1.38406 -0.73476 O 0 0.29628 0.00108 1.79446 H 0 0.48024 0.95582 1.80809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 estimate D2E/DX2 ! ! R2 R(1,3) 1.5267 estimate D2E/DX2 ! ! R3 R(1,9) 1.4912 estimate D2E/DX2 ! ! R4 R(1,11) 1.3782 estimate D2E/DX2 ! ! R5 R(3,4) 1.0987 estimate D2E/DX2 ! ! R6 R(3,5) 1.0965 estimate D2E/DX2 ! ! R7 R(3,6) 1.5154 estimate D2E/DX2 ! ! R8 R(6,7) 1.111 estimate D2E/DX2 ! ! R9 R(6,8) 1.2115 estimate D2E/DX2 ! ! R10 R(9,10) 1.3205 estimate D2E/DX2 ! ! R11 R(11,12) 0.9724 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2205 estimate D2E/DX2 ! ! A2 A(2,1,9) 105.5159 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.6059 estimate D2E/DX2 ! ! A4 A(3,1,9) 108.327 estimate D2E/DX2 ! ! A5 A(3,1,11) 114.979 estimate D2E/DX2 ! ! A6 A(9,1,11) 106.5818 estimate D2E/DX2 ! ! A7 A(1,3,4) 107.6845 estimate D2E/DX2 ! ! A8 A(1,3,5) 110.5522 estimate D2E/DX2 ! ! A9 A(1,3,6) 111.6927 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.5503 estimate D2E/DX2 ! ! A11 A(4,3,6) 108.7806 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.4968 estimate D2E/DX2 ! ! A13 A(3,6,7) 115.7458 estimate D2E/DX2 ! ! A14 A(3,6,8) 123.7759 estimate D2E/DX2 ! ! A15 A(7,6,8) 120.4765 estimate D2E/DX2 ! ! A16 A(1,9,10) 111.4598 estimate D2E/DX2 ! ! A17 A(1,11,12) 110.5197 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -59.955 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -178.3895 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 59.4189 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 56.7085 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -61.7261 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 176.0823 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 175.7844 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 57.3498 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -64.8417 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 52.1046 estimate D2E/DX2 ! ! D11 D(3,1,9,10) -69.4295 estimate D2E/DX2 ! ! D12 D(11,1,9,10) 166.3218 estimate D2E/DX2 ! ! D13 D(2,1,11,12) -169.7667 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -42.5981 estimate D2E/DX2 ! ! D15 D(9,1,11,12) 77.4454 estimate D2E/DX2 ! ! D16 D(1,3,6,7) -57.4013 estimate D2E/DX2 ! ! D17 D(1,3,6,8) 123.0752 estimate D2E/DX2 ! ! D18 D(4,3,6,7) 61.3224 estimate D2E/DX2 ! ! D19 D(4,3,6,8) -118.2011 estimate D2E/DX2 ! ! D20 D(5,3,6,7) 179.8032 estimate D2E/DX2 ! ! D21 D(5,3,6,8) 0.2797 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 59 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473183 -0.506915 0.525573 2 1 0 0.082066 -1.526266 0.520447 3 6 0 -0.088282 0.358909 -0.599590 4 1 0 0.183047 -0.115356 -1.552820 5 1 0 0.353843 1.361960 -0.570697 6 6 0 -1.597644 0.469054 -0.521684 7 1 0 -2.153618 -0.492517 -0.546490 8 8 0 -2.193152 1.521374 -0.445482 9 8 0 1.944303 -0.643078 0.322948 10 8 0 2.219736 -1.384060 -0.734755 11 8 0 0.296277 0.001077 1.794456 12 1 0 0.480240 0.955819 1.808095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091821 0.000000 3 C 1.526724 2.199406 0.000000 4 H 2.134763 2.509841 1.098723 0.000000 5 H 2.169964 3.099404 1.096549 1.782189 0.000000 6 C 2.517456 2.808694 1.515380 2.139074 2.146622 7 H 2.837183 2.684264 2.234583 2.571955 3.118819 8 O 3.488014 3.923996 2.409472 3.090535 2.555049 9 O 1.491238 2.070495 2.446723 2.626598 2.710783 10 O 2.325566 2.483020 2.895368 2.535142 3.324019 11 O 1.378193 2.000440 2.450997 3.351213 2.729334 12 H 1.945381 2.824416 2.544890 3.539984 2.416522 6 7 8 9 10 6 C 0.000000 7 H 1.111009 0.000000 8 O 1.211534 2.016811 0.000000 9 O 3.807312 4.191842 4.732216 0.000000 10 O 4.248744 4.467272 5.291390 1.320475 0.000000 11 O 3.028274 3.424273 3.677755 2.301360 3.466296 12 H 3.159496 3.818240 3.541960 2.627853 3.868717 11 12 11 O 0.000000 12 H 0.972400 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 0.526710 0.382081 0.313405 2 1 0 0.671580 0.252011 1.387728 3 6 0 -0.484183 -0.595850 -0.280425 4 1 0 -0.111240 -1.613135 -0.098114 5 1 0 -0.574458 -0.446169 -1.362953 6 6 0 -1.847624 -0.453040 0.365338 7 1 0 -1.876207 -0.589225 1.467598 8 8 0 -2.863174 -0.214955 -0.250931 9 8 0 1.857329 0.113534 -0.303950 10 8 0 2.351340 -1.043485 0.097191 11 8 0 0.250118 1.713324 0.088229 12 1 0 -0.044000 1.850031 -0.828486 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3978450 1.4850665 1.2397225 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 302.1066043724 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 302.1016936252 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.14D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.100917708 A.U. after 20 cycles NFock= 20 Conv=0.76D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.38874 -19.34427 -19.30976 -19.27789 -10.43634 Alpha occ. eigenvalues -- -10.40679 -10.33243 -1.31363 -1.19206 -1.17381 Alpha occ. eigenvalues -- -0.98646 -0.90441 -0.77952 -0.71542 -0.65679 Alpha occ. eigenvalues -- -0.63495 -0.62434 -0.59162 -0.57385 -0.55601 Alpha occ. eigenvalues -- -0.53708 -0.51213 -0.48855 -0.47074 -0.44598 Alpha occ. eigenvalues -- -0.39072 -0.38605 -0.36501 Alpha virt. eigenvalues -- 0.01611 0.03010 0.03237 0.04131 0.05020 Alpha virt. eigenvalues -- 0.06054 0.08557 0.09414 0.09578 0.09813 Alpha virt. eigenvalues -- 0.10425 0.11192 0.12014 0.12874 0.13085 Alpha virt. eigenvalues -- 0.13722 0.14473 0.15330 0.15898 0.16903 Alpha virt. eigenvalues -- 0.17371 0.18278 0.19124 0.19647 0.20614 Alpha virt. eigenvalues -- 0.21998 0.22768 0.23446 0.23677 0.24548 Alpha virt. eigenvalues -- 0.25048 0.25285 0.25913 0.26082 0.27449 Alpha virt. eigenvalues -- 0.28150 0.28897 0.29114 0.29728 0.30426 Alpha virt. eigenvalues -- 0.31681 0.32240 0.33183 0.33693 0.34544 Alpha virt. eigenvalues -- 0.35498 0.35725 0.36437 0.37655 0.38433 Alpha virt. eigenvalues -- 0.38965 0.40119 0.40387 0.40664 0.42319 Alpha virt. eigenvalues -- 0.42996 0.43654 0.44650 0.45687 0.46394 Alpha virt. eigenvalues -- 0.46806 0.47031 0.49015 0.49902 0.50533 Alpha virt. eigenvalues -- 0.51964 0.52128 0.54014 0.54342 0.55202 Alpha virt. eigenvalues -- 0.56729 0.57665 0.58818 0.59386 0.61510 Alpha virt. eigenvalues -- 0.62210 0.63222 0.64603 0.65694 0.67437 Alpha virt. eigenvalues -- 0.68845 0.69787 0.70606 0.72626 0.73275 Alpha virt. eigenvalues -- 0.73902 0.74575 0.75259 0.75836 0.75934 Alpha virt. eigenvalues -- 0.77227 0.79068 0.79598 0.80949 0.81336 Alpha virt. eigenvalues -- 0.82037 0.83306 0.83842 0.85414 0.85617 Alpha virt. eigenvalues -- 0.87112 0.87219 0.87637 0.89462 0.91345 Alpha virt. eigenvalues -- 0.91614 0.92335 0.92823 0.94395 0.95137 Alpha virt. eigenvalues -- 0.96266 0.96486 0.97608 0.98959 0.99875 Alpha virt. eigenvalues -- 1.00266 1.01167 1.01871 1.03172 1.04274 Alpha virt. eigenvalues -- 1.05271 1.05911 1.07778 1.09692 1.10251 Alpha virt. eigenvalues -- 1.11669 1.12492 1.13255 1.14985 1.17324 Alpha virt. eigenvalues -- 1.19305 1.19802 1.20253 1.21308 1.22616 Alpha virt. eigenvalues -- 1.23213 1.25256 1.26242 1.26598 1.27533 Alpha virt. eigenvalues -- 1.30200 1.30581 1.32170 1.33056 1.35508 Alpha virt. eigenvalues -- 1.36160 1.36684 1.39412 1.39674 1.40984 Alpha virt. eigenvalues -- 1.42109 1.43570 1.44814 1.45670 1.46176 Alpha virt. eigenvalues -- 1.48419 1.48877 1.50402 1.53403 1.53515 Alpha virt. eigenvalues -- 1.54068 1.56377 1.57196 1.58239 1.59244 Alpha virt. eigenvalues -- 1.60235 1.60281 1.63610 1.64606 1.66065 Alpha virt. eigenvalues -- 1.66583 1.67517 1.69739 1.70388 1.70694 Alpha virt. eigenvalues -- 1.73070 1.76266 1.76591 1.79423 1.79772 Alpha virt. eigenvalues -- 1.80497 1.82928 1.85669 1.87598 1.88624 Alpha virt. eigenvalues -- 1.89206 1.91407 1.93517 1.95771 1.98052 Alpha virt. eigenvalues -- 2.00109 2.02628 2.04256 2.05210 2.07296 Alpha virt. eigenvalues -- 2.08434 2.09191 2.10774 2.12215 2.12884 Alpha virt. eigenvalues -- 2.16788 2.17888 2.21074 2.21957 2.23137 Alpha virt. eigenvalues -- 2.24274 2.26192 2.26857 2.28244 2.28337 Alpha virt. eigenvalues -- 2.31897 2.32106 2.35880 2.37193 2.38279 Alpha virt. eigenvalues -- 2.39987 2.41540 2.42164 2.43906 2.46749 Alpha virt. eigenvalues -- 2.47665 2.49317 2.51745 2.54482 2.57191 Alpha virt. eigenvalues -- 2.59538 2.59850 2.62016 2.64217 2.65877 Alpha virt. eigenvalues -- 2.66103 2.68147 2.69822 2.74326 2.75405 Alpha virt. eigenvalues -- 2.77483 2.78374 2.80731 2.82678 2.82945 Alpha virt. eigenvalues -- 2.84427 2.88370 2.92656 2.93490 2.95846 Alpha virt. eigenvalues -- 3.00047 3.02401 3.02913 3.03901 3.09037 Alpha virt. eigenvalues -- 3.12657 3.14578 3.15666 3.17934 3.20547 Alpha virt. eigenvalues -- 3.25347 3.27400 3.29801 3.31789 3.33096 Alpha virt. eigenvalues -- 3.34797 3.37969 3.41022 3.42133 3.44160 Alpha virt. eigenvalues -- 3.45375 3.48767 3.50204 3.52310 3.57413 Alpha virt. eigenvalues -- 3.59835 3.64319 3.64827 3.65994 3.71197 Alpha virt. eigenvalues -- 3.72359 3.74123 3.76744 3.79052 3.80037 Alpha virt. eigenvalues -- 3.82066 3.85655 3.87249 3.87841 3.90216 Alpha virt. eigenvalues -- 3.93244 3.96323 3.97556 3.99030 4.01570 Alpha virt. eigenvalues -- 4.02796 4.05177 4.07334 4.10593 4.14449 Alpha virt. eigenvalues -- 4.16888 4.19631 4.22007 4.23377 4.26756 Alpha virt. eigenvalues -- 4.30776 4.31800 4.32139 4.37168 4.37954 Alpha virt. eigenvalues -- 4.41510 4.43393 4.47505 4.50220 4.51654 Alpha virt. eigenvalues -- 4.56124 4.56778 4.58491 4.62399 4.65255 Alpha virt. eigenvalues -- 4.67295 4.69701 4.73028 4.74707 4.78747 Alpha virt. eigenvalues -- 4.81463 4.83252 4.85645 4.88881 4.90740 Alpha virt. eigenvalues -- 4.92012 4.95050 4.97485 5.06236 5.10121 Alpha virt. eigenvalues -- 5.13473 5.14842 5.18578 5.19819 5.21667 Alpha virt. eigenvalues -- 5.27855 5.30327 5.33165 5.36920 5.38649 Alpha virt. eigenvalues -- 5.51056 5.58450 5.63165 5.65809 5.73436 Alpha virt. eigenvalues -- 5.80558 5.83969 5.85867 5.89175 5.93126 Alpha virt. eigenvalues -- 6.08529 6.10758 6.13303 6.17989 6.19260 Alpha virt. eigenvalues -- 6.19969 6.20900 6.25929 6.30727 6.33051 Alpha virt. eigenvalues -- 6.40539 6.42643 6.49887 6.51371 6.52565 Alpha virt. eigenvalues -- 6.56280 6.57412 6.60240 6.61171 6.65581 Alpha virt. eigenvalues -- 6.68053 6.71120 6.72765 6.80093 6.81735 Alpha virt. eigenvalues -- 6.86366 6.87170 6.88223 6.90317 6.92664 Alpha virt. eigenvalues -- 7.00413 7.01030 7.04316 7.06259 7.07367 Alpha virt. eigenvalues -- 7.12023 7.14947 7.17529 7.20046 7.23341 Alpha virt. eigenvalues -- 7.25093 7.29463 7.33513 7.37749 7.41712 Alpha virt. eigenvalues -- 7.45517 7.47787 7.70738 7.76869 7.84629 Alpha virt. eigenvalues -- 8.17394 8.21601 12.95081 14.11906 14.71234 Alpha virt. eigenvalues -- 15.81120 16.13125 17.30815 18.07571 Beta occ. eigenvalues -- -19.37999 -19.32720 -19.30984 -19.27783 -10.43669 Beta occ. eigenvalues -- -10.40681 -10.33225 -1.28599 -1.19014 -1.17365 Beta occ. eigenvalues -- -0.95433 -0.89619 -0.77328 -0.71338 -0.65184 Beta occ. eigenvalues -- -0.62366 -0.61079 -0.58288 -0.55829 -0.53143 Beta occ. eigenvalues -- -0.51813 -0.51014 -0.48180 -0.45772 -0.44135 Beta occ. eigenvalues -- -0.37138 -0.36292 Beta virt. eigenvalues -- -0.05355 0.01758 0.03024 0.03257 0.04210 Beta virt. eigenvalues -- 0.05123 0.06084 0.08561 0.09389 0.09697 Beta virt. eigenvalues -- 0.09895 0.10457 0.11245 0.12043 0.12914 Beta virt. eigenvalues -- 0.13115 0.14026 0.14698 0.15376 0.15932 Beta virt. eigenvalues -- 0.17004 0.17510 0.18363 0.19312 0.20546 Beta virt. eigenvalues -- 0.20834 0.22048 0.22952 0.23537 0.23806 Beta virt. eigenvalues -- 0.24772 0.25166 0.25356 0.25936 0.26175 Beta virt. eigenvalues -- 0.27470 0.28264 0.29067 0.29206 0.29746 Beta virt. eigenvalues -- 0.30547 0.31706 0.32314 0.33260 0.33756 Beta virt. eigenvalues -- 0.34548 0.35537 0.35757 0.36451 0.37726 Beta virt. eigenvalues -- 0.38461 0.38997 0.40127 0.40421 0.40712 Beta virt. eigenvalues -- 0.42335 0.43023 0.43755 0.44652 0.45732 Beta virt. eigenvalues -- 0.46486 0.46829 0.47045 0.49132 0.49918 Beta virt. eigenvalues -- 0.50586 0.51994 0.52174 0.54091 0.54392 Beta virt. eigenvalues -- 0.55252 0.56765 0.57796 0.58917 0.59451 Beta virt. eigenvalues -- 0.61512 0.62241 0.63319 0.64737 0.65726 Beta virt. eigenvalues -- 0.67495 0.68865 0.69855 0.70704 0.72690 Beta virt. eigenvalues -- 0.73351 0.74079 0.74718 0.75600 0.75929 Beta virt. eigenvalues -- 0.76053 0.77487 0.79238 0.79907 0.81244 Beta virt. eigenvalues -- 0.81653 0.82215 0.83430 0.83947 0.85509 Beta virt. eigenvalues -- 0.85874 0.87152 0.87312 0.87748 0.89517 Beta virt. eigenvalues -- 0.91406 0.91708 0.92445 0.93040 0.94448 Beta virt. eigenvalues -- 0.95210 0.96371 0.96540 0.97770 0.98978 Beta virt. eigenvalues -- 1.00083 1.00401 1.01194 1.02058 1.03395 Beta virt. eigenvalues -- 1.04312 1.05310 1.05983 1.07882 1.09796 Beta virt. eigenvalues -- 1.10279 1.11793 1.12541 1.13408 1.15133 Beta virt. eigenvalues -- 1.17363 1.19345 1.19829 1.20292 1.21350 Beta virt. eigenvalues -- 1.22701 1.23276 1.25455 1.26313 1.26895 Beta virt. eigenvalues -- 1.27557 1.30250 1.30613 1.32308 1.33146 Beta virt. eigenvalues -- 1.35745 1.36228 1.36935 1.39452 1.39774 Beta virt. eigenvalues -- 1.41100 1.42264 1.43719 1.44923 1.45782 Beta virt. eigenvalues -- 1.46362 1.48451 1.48979 1.50430 1.53514 Beta virt. eigenvalues -- 1.53560 1.54153 1.56508 1.57233 1.58322 Beta virt. eigenvalues -- 1.59268 1.60298 1.60388 1.63768 1.64679 Beta virt. eigenvalues -- 1.66202 1.66708 1.67679 1.69921 1.70495 Beta virt. eigenvalues -- 1.70769 1.73255 1.76341 1.76654 1.79555 Beta virt. eigenvalues -- 1.79855 1.80696 1.83058 1.85885 1.87850 Beta virt. eigenvalues -- 1.88774 1.89436 1.91681 1.93760 1.95956 Beta virt. eigenvalues -- 1.98584 2.00961 2.03011 2.04712 2.05784 Beta virt. eigenvalues -- 2.08139 2.09020 2.09486 2.11288 2.13128 Beta virt. eigenvalues -- 2.13291 2.17477 2.18751 2.21682 2.22399 Beta virt. eigenvalues -- 2.23526 2.24480 2.26604 2.27333 2.28534 Beta virt. eigenvalues -- 2.28888 2.32146 2.32490 2.36215 2.37440 Beta virt. eigenvalues -- 2.38621 2.40263 2.41678 2.42404 2.44283 Beta virt. eigenvalues -- 2.47199 2.47734 2.49567 2.51992 2.54636 Beta virt. eigenvalues -- 2.57414 2.59732 2.60255 2.62145 2.64386 Beta virt. eigenvalues -- 2.66204 2.66248 2.68575 2.70132 2.74531 Beta virt. eigenvalues -- 2.75487 2.77642 2.78573 2.81079 2.82788 Beta virt. eigenvalues -- 2.83169 2.84674 2.88667 2.93034 2.93662 Beta virt. eigenvalues -- 2.96030 3.00317 3.02743 3.03244 3.04071 Beta virt. eigenvalues -- 3.09101 3.12855 3.15617 3.15965 3.18482 Beta virt. eigenvalues -- 3.20615 3.26439 3.27467 3.30163 3.31954 Beta virt. eigenvalues -- 3.33310 3.34918 3.38095 3.41068 3.42249 Beta virt. eigenvalues -- 3.44451 3.45503 3.48806 3.50275 3.52387 Beta virt. eigenvalues -- 3.57506 3.59891 3.64452 3.64898 3.66080 Beta virt. eigenvalues -- 3.71256 3.72443 3.74240 3.76906 3.79082 Beta virt. eigenvalues -- 3.80080 3.82098 3.85776 3.87368 3.88040 Beta virt. eigenvalues -- 3.90366 3.93419 3.96396 3.97604 3.99134 Beta virt. eigenvalues -- 4.01618 4.02856 4.05334 4.07815 4.10661 Beta virt. eigenvalues -- 4.14715 4.17072 4.19836 4.22716 4.23815 Beta virt. eigenvalues -- 4.27248 4.31628 4.32447 4.32856 4.37747 Beta virt. eigenvalues -- 4.38087 4.42695 4.43504 4.47796 4.50497 Beta virt. eigenvalues -- 4.51903 4.56441 4.57094 4.59483 4.63139 Beta virt. eigenvalues -- 4.65404 4.67691 4.69968 4.73195 4.74810 Beta virt. eigenvalues -- 4.78879 4.81808 4.83592 4.85868 4.88956 Beta virt. eigenvalues -- 4.90919 4.92102 4.95325 4.97579 5.06297 Beta virt. eigenvalues -- 5.10182 5.13523 5.14896 5.18664 5.19891 Beta virt. eigenvalues -- 5.21734 5.27896 5.30415 5.33237 5.37062 Beta virt. eigenvalues -- 5.38708 5.51178 5.58622 5.63866 5.66101 Beta virt. eigenvalues -- 5.73580 5.81013 5.84117 5.87310 5.90791 Beta virt. eigenvalues -- 5.94230 6.08952 6.12090 6.13756 6.18705 Beta virt. eigenvalues -- 6.21366 6.23321 6.24012 6.25971 6.30937 Beta virt. eigenvalues -- 6.33732 6.42198 6.45761 6.50374 6.51705 Beta virt. eigenvalues -- 6.54227 6.57002 6.58924 6.60604 6.62352 Beta virt. eigenvalues -- 6.66141 6.69162 6.76670 6.77900 6.80350 Beta virt. eigenvalues -- 6.82911 6.86938 6.89493 6.90353 6.91649 Beta virt. eigenvalues -- 6.92870 7.00759 7.01555 7.06204 7.07801 Beta virt. eigenvalues -- 7.09146 7.12365 7.16288 7.18339 7.21489 Beta virt. eigenvalues -- 7.24578 7.25279 7.30047 7.35423 7.37913 Beta virt. eigenvalues -- 7.42608 7.45825 7.48177 7.71631 7.77264 Beta virt. eigenvalues -- 7.85383 8.17629 8.22487 12.98054 14.13334 Beta virt. eigenvalues -- 14.71256 15.81135 16.13138 17.30796 18.07581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241310 0.314383 -0.047040 -0.032901 -0.007395 0.024978 2 H 0.314383 0.401460 -0.026586 -0.008763 0.013120 -0.013829 3 C -0.047040 -0.026586 5.507341 0.414989 0.334927 0.124104 4 H -0.032901 -0.008763 0.414989 0.437440 -0.087634 0.009636 5 H -0.007395 0.013120 0.334927 -0.087634 0.597594 -0.086183 6 C 0.024978 -0.013829 0.124104 0.009636 -0.086183 5.320502 7 H 0.004691 -0.000498 -0.038926 -0.010475 0.011703 0.347585 8 O 0.014244 -0.000341 -0.045590 -0.014243 0.032471 0.121663 9 O 0.032251 -0.036485 0.061764 -0.001975 -0.019498 0.007824 10 O -0.076690 0.013956 0.016705 0.012592 -0.006227 -0.009011 11 O -0.087492 -0.003609 0.008106 0.000224 -0.000764 0.000649 12 H 0.075622 -0.014982 -0.027614 -0.000332 -0.003918 0.016585 7 8 9 10 11 12 1 C 0.004691 0.014244 0.032251 -0.076690 -0.087492 0.075622 2 H -0.000498 -0.000341 -0.036485 0.013956 -0.003609 -0.014982 3 C -0.038926 -0.045590 0.061764 0.016705 0.008106 -0.027614 4 H -0.010475 -0.014243 -0.001975 0.012592 0.000224 -0.000332 5 H 0.011703 0.032471 -0.019498 -0.006227 -0.000764 -0.003918 6 C 0.347585 0.121663 0.007824 -0.009011 0.000649 0.016585 7 H 0.433988 -0.127403 0.001212 -0.002060 -0.000855 0.004447 8 O -0.127403 8.758195 0.000102 0.001162 0.003014 -0.005411 9 O 0.001212 0.000102 8.400454 -0.238738 -0.050405 0.007540 10 O -0.002060 0.001162 -0.238738 8.613403 0.005674 -0.001153 11 O -0.000855 0.003014 -0.050405 0.005674 8.526596 0.177152 12 H 0.004447 -0.005411 0.007540 -0.001153 0.177152 0.601626 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002073 -0.008485 0.000115 -0.000534 0.000026 -0.002715 2 H -0.008485 0.014394 0.006405 -0.005727 0.000226 -0.003625 3 C 0.000115 0.006405 0.019359 -0.011273 -0.000413 0.002080 4 H -0.000534 -0.005727 -0.011273 0.012692 -0.001511 0.004193 5 H 0.000026 0.000226 -0.000413 -0.001511 0.001601 0.000165 6 C -0.002715 -0.003625 0.002080 0.004193 0.000165 -0.000291 7 H 0.000621 -0.001119 0.000134 0.001662 0.000031 -0.002453 8 O 0.000109 0.000482 -0.001178 -0.001166 0.000032 0.001591 9 O -0.016131 0.008161 -0.008054 0.004259 0.001353 0.000971 10 O 0.017749 -0.009029 0.005561 -0.007225 -0.000538 0.000296 11 O 0.001092 -0.000754 -0.002073 0.000552 -0.000098 -0.000105 12 H 0.002058 -0.002665 -0.000102 0.000982 0.000042 -0.000658 7 8 9 10 11 12 1 C 0.000621 0.000109 -0.016131 0.017749 0.001092 0.002058 2 H -0.001119 0.000482 0.008161 -0.009029 -0.000754 -0.002665 3 C 0.000134 -0.001178 -0.008054 0.005561 -0.002073 -0.000102 4 H 0.001662 -0.001166 0.004259 -0.007225 0.000552 0.000982 5 H 0.000031 0.000032 0.001353 -0.000538 -0.000098 0.000042 6 C -0.002453 0.001591 0.000971 0.000296 -0.000105 -0.000658 7 H 0.001642 -0.000129 -0.000079 0.000120 -0.000045 0.000088 8 O -0.000129 0.003178 -0.000066 0.000025 -0.000101 -0.000036 9 O -0.000079 -0.000066 0.443179 -0.146032 0.001554 0.000209 10 O 0.000120 0.000025 -0.146032 0.849591 -0.000039 -0.000139 11 O -0.000045 -0.000101 0.001554 -0.000039 -0.002097 0.000696 12 H 0.000088 -0.000036 0.000209 -0.000139 0.000696 0.000141 Mulliken charges and spin densities: 1 2 1 C 0.544039 -0.008166 2 H 0.362175 -0.001737 3 C -0.282181 0.010561 4 H 0.281443 -0.003098 5 H 0.221804 0.000915 6 C 0.135498 -0.000551 7 H 0.376592 0.000474 8 O -0.737864 0.002740 9 O -0.164045 0.289323 10 O -0.329611 0.710341 11 O -0.578290 -0.001418 12 H 0.170439 0.000617 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.906214 -0.009904 3 C 0.221067 0.008378 6 C 0.512089 -0.000077 8 O -0.737864 0.002740 9 O -0.164045 0.289323 10 O -0.329611 0.710341 11 O -0.407850 -0.000801 Electronic spatial extent (au): = 882.0677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2215 Y= -0.2249 Z= 0.3667 Tot= 0.4839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4433 YY= -40.5484 ZZ= -36.5817 XY= 1.7078 XZ= -1.4633 YZ= -2.7967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9189 YY= 3.9761 ZZ= 7.9428 XY= 1.7078 XZ= -1.4633 YZ= -2.7967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2629 YYY= -0.2599 ZZZ= -0.5496 XYY= -3.5956 XXY= 5.6395 XXZ= 8.7352 XZZ= 1.6411 YZZ= 3.4692 YYZ= -7.1188 XYZ= 2.1945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.8387 YYYY= -213.6618 ZZZZ= -71.6069 XXXY= 4.9198 XXXZ= -10.0602 YYYX= -6.3804 YYYZ= -13.8872 ZZZX= -0.2105 ZZZY= -3.0554 XXYY= -163.9494 XXZZ= -134.4242 YYZZ= -44.6779 XXYZ= -1.8693 YYXZ= 0.5438 ZZXY= -0.0745 N-N= 3.021016936252D+02 E-N=-1.586213286789D+03 KE= 4.155727934537D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01108 -12.45786 -4.44527 -4.15549 2 H(1) 0.00314 14.02088 5.00300 4.67686 3 C(13) 0.00238 2.67607 0.95489 0.89264 4 H(1) -0.00040 -1.76997 -0.63157 -0.59040 5 H(1) -0.00017 -0.77736 -0.27738 -0.25930 6 C(13) -0.00082 -0.92635 -0.33054 -0.30900 7 H(1) 0.00008 0.35283 0.12590 0.11769 8 O(17) 0.00009 -0.05562 -0.01985 -0.01855 9 O(17) 0.03965 -24.03360 -8.57578 -8.01675 10 O(17) 0.03830 -23.21995 -8.28546 -7.74534 11 O(17) -0.00080 0.48452 0.17289 0.16162 12 H(1) -0.00005 -0.23222 -0.08286 -0.07746 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.012012 -0.002361 -0.009651 2 Atom 0.003787 -0.005054 0.001267 3 Atom 0.011277 0.002332 -0.013609 4 Atom 0.013672 -0.004599 -0.009073 5 Atom 0.006695 -0.004955 -0.001741 6 Atom 0.004491 -0.003693 -0.000798 7 Atom 0.002743 -0.001721 -0.001021 8 Atom -0.005051 0.008138 -0.003087 9 Atom -0.300756 -0.327362 0.628118 10 Atom -0.598094 -0.565009 1.163103 11 Atom -0.006502 0.008615 -0.002113 12 Atom 0.001658 0.002504 -0.004163 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010345 -0.005264 0.000911 2 Atom -0.006796 -0.012802 0.005335 3 Atom 0.011502 0.002187 0.002325 4 Atom 0.006319 0.000143 -0.000587 5 Atom 0.000155 0.005561 0.000062 6 Atom -0.001842 -0.001124 0.000766 7 Atom -0.000062 -0.001692 -0.000132 8 Atom -0.004877 -0.000119 0.010788 9 Atom 0.487276 0.786513 0.876648 10 Atom 0.959791 1.561200 1.619365 11 Atom -0.002614 0.006854 -0.002462 12 Atom -0.005773 0.001408 -0.001527 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0113 -1.517 -0.541 -0.506 0.3324 0.2932 0.8964 1 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 0.3471 0.8457 -0.4053 Bcc 0.0183 2.462 0.879 0.821 0.8769 -0.4459 -0.1794 Baa -0.0105 -5.593 -1.996 -1.866 0.7084 0.2316 0.6667 2 H(1) Bbb -0.0081 -4.299 -1.534 -1.434 0.0840 0.9102 -0.4055 Bcc 0.0185 9.892 3.530 3.300 0.7008 -0.3432 -0.6254 Baa -0.0140 -1.873 -0.668 -0.625 -0.0316 -0.1193 0.9924 3 C(13) Bbb -0.0055 -0.736 -0.262 -0.245 -0.5711 0.8169 0.0800 Bcc 0.0194 2.609 0.931 0.870 0.8202 0.5642 0.0940 Baa -0.0092 -4.914 -1.754 -1.639 -0.0649 0.2130 0.9749 4 H(1) Bbb -0.0064 -3.433 -1.225 -1.145 -0.2909 0.9305 -0.2226 Bcc 0.0156 8.347 2.978 2.784 0.9546 0.2980 -0.0016 Baa -0.0050 -2.645 -0.944 -0.882 -0.0236 0.9995 0.0214 5 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 -0.4443 -0.0297 0.8954 Bcc 0.0095 5.047 1.801 1.683 0.8956 0.0116 0.4447 Baa -0.0042 -0.560 -0.200 -0.187 0.1857 0.9698 -0.1584 6 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 0.2359 0.1125 0.9652 Bcc 0.0052 0.692 0.247 0.231 0.9539 -0.2166 -0.2079 Baa -0.0018 -0.983 -0.351 -0.328 0.2316 0.7659 0.5998 7 H(1) Bbb -0.0015 -0.826 -0.295 -0.275 0.2729 -0.6430 0.7156 Bcc 0.0034 1.809 0.646 0.604 0.9337 -0.0020 -0.3579 Baa -0.0108 0.782 0.279 0.261 -0.4322 -0.5277 0.7312 8 O(17) Bbb -0.0048 0.345 0.123 0.115 0.8786 -0.0637 0.4733 Bcc 0.0156 -1.126 -0.402 -0.376 -0.2032 0.8470 0.4912 Baa -0.8505 61.539 21.959 20.527 -0.1408 0.8827 -0.4484 9 O(17) Bbb -0.7487 54.177 19.332 18.071 0.8880 -0.0877 -0.4514 Bcc 1.5992 -115.716 -41.290 -38.599 0.4378 0.4618 0.7714 Baa -1.5472 111.954 39.948 37.344 -0.4622 0.8528 -0.2433 10 O(17) Bbb -1.5068 109.034 38.906 36.370 0.7650 0.2447 -0.5957 Bcc 3.0540 -220.988 -78.854 -73.714 0.4485 0.4614 0.7655 Baa -0.0115 0.834 0.298 0.278 0.8122 0.0342 -0.5824 11 O(17) Bbb 0.0012 -0.088 -0.031 -0.029 0.5145 0.4287 0.7426 Bcc 0.0103 -0.746 -0.266 -0.249 -0.2751 0.9028 -0.3306 Baa -0.0045 -2.407 -0.859 -0.803 -0.1047 0.1286 0.9862 12 H(1) Bbb -0.0037 -1.978 -0.706 -0.660 0.7337 0.6793 -0.0107 Bcc 0.0082 4.385 1.565 1.463 -0.6713 0.7225 -0.1655 --------------------------------------------------------------------------------- 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 0.004956607 0.002565717 0.002703073 2 1 0.000480185 0.002292946 -0.000717733 3 6 0.000213052 0.000071307 0.000383541 4 1 -0.001411181 0.001246436 0.003497916 5 1 -0.001474808 -0.003447832 0.000580998 6 6 -0.007300827 0.015515054 0.001427448 7 1 0.001662518 0.002415176 0.000213871 8 8 0.011516002 -0.019233838 -0.001427457 9 8 -0.003885753 -0.009651517 -0.013908037 10 8 -0.005968534 0.011687958 0.016388264 11 8 0.003693294 0.007975292 -0.007804931 12 1 -0.002480555 -0.011436700 -0.001336954 ------------------------------------------------------------------- Cartesian Forces: Max 0.019233838 RMS 0.007271572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022456821 RMS 0.005404477 Search for a local minimum. Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00412 0.00485 0.00563 0.00563 0.01980 Eigenvalues --- 0.04245 0.05043 0.05517 0.05914 0.09155 Eigenvalues --- 0.10023 0.12705 0.16000 0.16000 0.19102 Eigenvalues --- 0.20268 0.21999 0.22000 0.25000 0.29728 Eigenvalues --- 0.30816 0.32493 0.33314 0.33824 0.34067 Eigenvalues --- 0.34603 0.49434 0.52890 0.61813 0.99235 RFO step: Lambda=-2.53373127D-03 EMin= 4.12440643D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02349811 RMS(Int)= 0.00012683 Iteration 2 RMS(Cart)= 0.00013707 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 -0.00231 0.00000 -0.00663 -0.00663 2.05662 R2 2.88509 -0.00657 0.00000 -0.02192 -0.02192 2.86317 R3 2.81803 -0.01024 0.00000 -0.03052 -0.03052 2.78751 R4 2.60441 -0.00985 0.00000 -0.01982 -0.01982 2.58459 R5 2.07629 -0.00392 0.00000 -0.01151 -0.01151 2.06478 R6 2.07218 -0.00373 0.00000 -0.01088 -0.01088 2.06130 R7 2.86365 -0.00594 0.00000 -0.01911 -0.01911 2.84454 R8 2.09950 -0.00293 0.00000 -0.00894 -0.00894 2.09057 R9 2.28947 -0.02246 0.00000 -0.02257 -0.02257 2.26690 R10 2.49534 -0.02093 0.00000 -0.03372 -0.03372 2.46161 R11 1.83757 -0.01172 0.00000 -0.02205 -0.02205 1.81552 A1 1.97607 -0.00027 0.00000 -0.00256 -0.00256 1.97351 A2 1.84160 0.00026 0.00000 0.00362 0.00361 1.84521 A3 1.87808 0.00074 0.00000 0.00769 0.00768 1.88576 A4 1.89066 -0.00015 0.00000 -0.00264 -0.00265 1.88802 A5 2.00676 -0.00073 0.00000 -0.00502 -0.00503 2.00173 A6 1.86020 0.00026 0.00000 -0.00032 -0.00034 1.85986 A7 1.87945 0.00038 0.00000 0.00086 0.00085 1.88030 A8 1.92950 0.00007 0.00000 -0.00129 -0.00129 1.92821 A9 1.94941 -0.00146 0.00000 -0.00838 -0.00839 1.94101 A10 1.89456 0.00020 0.00000 0.00721 0.00720 1.90176 A11 1.89858 0.00021 0.00000 -0.00077 -0.00078 1.89780 A12 1.91108 0.00064 0.00000 0.00278 0.00276 1.91384 A13 2.02015 0.00011 0.00000 0.00015 0.00013 2.02027 A14 2.16030 -0.00068 0.00000 -0.00305 -0.00308 2.15722 A15 2.10271 0.00057 0.00000 0.00299 0.00297 2.10568 A16 1.94534 -0.00409 0.00000 -0.01618 -0.01618 1.92916 A17 1.92893 -0.00200 0.00000 -0.01232 -0.01232 1.91661 D1 -1.04641 0.00035 0.00000 0.00887 0.00887 -1.03755 D2 -3.11348 -0.00016 0.00000 0.00037 0.00038 -3.11311 D3 1.03705 -0.00001 0.00000 0.00353 0.00353 1.04059 D4 0.98975 0.00041 0.00000 0.01013 0.01012 0.99987 D5 -1.07732 -0.00009 0.00000 0.00163 0.00163 -1.07569 D6 3.07322 0.00005 0.00000 0.00479 0.00479 3.07800 D7 3.06802 0.00017 0.00000 0.00462 0.00462 3.07264 D8 1.00094 -0.00034 0.00000 -0.00387 -0.00387 0.99708 D9 -1.13170 -0.00019 0.00000 -0.00071 -0.00071 -1.13241 D10 0.90940 -0.00030 0.00000 0.01419 0.01418 0.92358 D11 -1.21177 -0.00005 0.00000 0.01659 0.01659 -1.19519 D12 2.90286 0.00076 0.00000 0.02438 0.02438 2.92725 D13 -2.96299 0.00065 0.00000 0.01591 0.01592 -2.94706 D14 -0.74348 0.00034 0.00000 0.01506 0.01505 -0.72842 D15 1.35168 -0.00011 0.00000 0.00842 0.00842 1.36009 D16 -1.00184 0.00005 0.00000 0.01225 0.01224 -0.98960 D17 2.14807 -0.00005 0.00000 0.00019 0.00019 2.14825 D18 1.07028 -0.00024 0.00000 0.00774 0.00775 1.07802 D19 -2.06300 -0.00034 0.00000 -0.00431 -0.00431 -2.06731 D20 3.13816 0.00050 0.00000 0.01761 0.01761 -3.12741 D21 0.00488 0.00040 0.00000 0.00556 0.00556 0.01044 Item Value Threshold Converged? Maximum Force 0.022457 0.000002 NO RMS Force 0.005404 0.000001 NO Maximum Displacement 0.071222 0.000006 NO RMS Displacement 0.023449 0.000004 NO Predicted change in Energy=-1.276717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469495 -0.506231 0.521918 2 1 0 0.076551 -1.521067 0.510439 3 6 0 -0.079702 0.355869 -0.596457 4 1 0 0.186720 -0.118650 -1.543928 5 1 0 0.362531 1.352414 -0.562433 6 6 0 -1.578838 0.464156 -0.514653 7 1 0 -2.131362 -0.494189 -0.526782 8 8 0 -2.165767 1.507430 -0.436495 9 8 0 1.925681 -0.639205 0.327680 10 8 0 2.182047 -1.353007 -0.731378 11 8 0 0.288692 0.003938 1.777965 12 1 0 0.463953 0.948542 1.774123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088315 0.000000 3 C 1.515123 2.184611 0.000000 4 H 2.120826 2.489846 1.092634 0.000000 5 H 2.154488 3.080541 1.090793 1.777152 0.000000 6 C 2.492348 2.780690 1.505266 2.125150 2.135462 7 H 2.804349 2.646731 2.221883 2.559125 3.103340 8 O 3.452244 3.885417 2.388168 3.066714 2.536175 9 O 1.475089 2.056784 2.421933 2.607275 2.683707 10 O 2.284867 2.450197 2.837952 2.482983 3.264733 11 O 1.367704 1.994309 2.428467 3.325718 2.702093 12 H 1.919482 2.801062 2.503293 3.496458 2.373372 6 7 8 9 10 6 C 0.000000 7 H 1.106280 0.000000 8 O 1.199589 2.003949 0.000000 9 O 3.769427 4.148582 4.683156 0.000000 10 O 4.182500 4.402832 5.212729 1.302629 0.000000 11 O 2.992586 3.378854 3.631624 2.279625 3.423872 12 H 3.105821 3.756500 3.480605 2.598035 3.811366 11 12 11 O 0.000000 12 H 0.960733 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 0.526015 0.378633 0.313863 2 1 0 0.666338 0.246453 1.384969 3 6 0 -0.471653 -0.595425 -0.278984 4 1 0 -0.102378 -1.606270 -0.090099 5 1 0 -0.558047 -0.445078 -1.355906 6 6 0 -1.825015 -0.447221 0.363102 7 1 0 -1.851116 -0.566927 1.462576 8 8 0 -2.828454 -0.210705 -0.250237 9 8 0 1.842966 0.117296 -0.297062 10 8 0 2.307124 -1.035474 0.093477 11 8 0 0.243823 1.696847 0.083006 12 1 0 -0.054553 1.812199 -0.822904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4945201 1.5244855 1.2712106 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.3688245368 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.3639069011 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: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000696 0.000179 0.000219 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -418.102192680 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003459495 0.000723572 0.001988484 2 1 -0.000391326 -0.000271947 -0.000375695 3 6 -0.000624150 -0.000599026 -0.001307849 4 1 -0.000052236 0.000182738 0.000020483 5 1 -0.000006200 0.000052653 0.000047719 6 6 -0.000906626 0.003312759 0.001167116 7 1 -0.000045449 -0.000806882 -0.000337886 8 8 0.000258408 -0.001625307 -0.000456474 9 8 -0.002124450 -0.003755383 -0.004483033 10 8 0.001289396 0.001889287 0.003057569 11 8 -0.000159381 0.001043214 -0.000156310 12 1 -0.000697482 -0.000145679 0.000835878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483033 RMS 0.001596837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853310 RMS 0.001023365 Search for a local minimum. Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.28D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 5.0454D-01 2.6497D-01 Trust test= 9.99D-01 RLast= 8.83D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00488 0.00562 0.00567 0.01965 Eigenvalues --- 0.04309 0.05080 0.05540 0.06021 0.09071 Eigenvalues --- 0.09953 0.12641 0.15978 0.16195 0.18973 Eigenvalues --- 0.20171 0.21927 0.22078 0.25284 0.30149 Eigenvalues --- 0.31396 0.32502 0.33680 0.33930 0.34319 Eigenvalues --- 0.35174 0.50485 0.52598 0.57427 0.97041 RFO step: Lambda=-2.61641107D-04 EMin= 4.12358591D-03 Quartic linear search produced a step of -0.00876. Iteration 1 RMS(Cart)= 0.01220820 RMS(Int)= 0.00025929 Iteration 2 RMS(Cart)= 0.00021336 RMS(Int)= 0.00017512 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00040 0.00006 0.00038 0.00044 2.05706 R2 2.86317 0.00143 0.00019 0.00226 0.00245 2.86562 R3 2.78751 -0.00047 0.00027 -0.00489 -0.00462 2.78289 R4 2.58459 0.00107 0.00017 -0.00012 0.00005 2.58464 R5 2.06478 -0.00011 0.00010 -0.00164 -0.00154 2.06324 R6 2.06130 0.00005 0.00010 -0.00111 -0.00101 2.06029 R7 2.84454 0.00077 0.00017 0.00030 0.00047 2.84501 R8 2.09057 0.00073 0.00008 0.00119 0.00127 2.09183 R9 2.26690 -0.00157 0.00020 -0.00415 -0.00395 2.26294 R10 2.46161 -0.00327 0.00030 -0.00910 -0.00880 2.45281 R11 1.81552 -0.00027 0.00019 -0.00304 -0.00284 1.81268 A1 1.97351 -0.00038 0.00002 -0.00690 -0.00689 1.96663 A2 1.84521 -0.00049 -0.00003 -0.00299 -0.00300 1.84220 A3 1.88576 0.00023 -0.00007 -0.00168 -0.00177 1.88399 A4 1.88802 0.00095 0.00002 0.00734 0.00736 1.89538 A5 2.00173 -0.00075 0.00004 -0.00252 -0.00253 1.99920 A6 1.85986 0.00051 0.00000 0.00764 0.00763 1.86749 A7 1.88030 0.00012 -0.00001 0.00182 0.00181 1.88211 A8 1.92821 -0.00004 0.00001 -0.00094 -0.00093 1.92728 A9 1.94101 0.00001 0.00007 -0.00091 -0.00083 1.94018 A10 1.90176 -0.00003 -0.00006 0.00054 0.00048 1.90224 A11 1.89780 -0.00001 0.00001 0.00044 0.00045 1.89825 A12 1.91384 -0.00005 -0.00002 -0.00085 -0.00088 1.91296 A13 2.02027 -0.00096 0.00000 -0.00491 -0.00562 2.01465 A14 2.15722 0.00112 0.00003 0.00475 0.00407 2.16129 A15 2.10568 -0.00016 -0.00003 0.00039 -0.00034 2.10534 A16 1.92916 0.00485 0.00014 0.01737 0.01751 1.94667 A17 1.91661 0.00173 0.00011 0.00931 0.00941 1.92602 D1 -1.03755 -0.00014 -0.00008 0.00159 0.00152 -1.03602 D2 -3.11311 -0.00016 0.00000 0.00038 0.00039 -3.11272 D3 1.04059 -0.00008 -0.00003 0.00273 0.00271 1.04330 D4 0.99987 -0.00035 -0.00009 -0.00140 -0.00149 0.99838 D5 -1.07569 -0.00037 -0.00001 -0.00261 -0.00263 -1.07832 D6 3.07800 -0.00029 -0.00004 -0.00026 -0.00030 3.07770 D7 3.07264 0.00050 -0.00004 0.01187 0.01182 3.08446 D8 0.99708 0.00048 0.00003 0.01066 0.01068 1.00776 D9 -1.13241 0.00056 0.00001 0.01302 0.01301 -1.11940 D10 0.92358 -0.00027 -0.00012 -0.02028 -0.02040 0.90318 D11 -1.19519 -0.00005 -0.00015 -0.01438 -0.01450 -1.20968 D12 2.92725 0.00000 -0.00021 -0.02013 -0.02038 2.90687 D13 -2.94706 0.00049 -0.00014 0.01877 0.01863 -2.92844 D14 -0.72842 -0.00039 -0.00013 0.00627 0.00614 -0.72229 D15 1.36009 0.00070 -0.00007 0.01930 0.01923 1.37932 D16 -0.98960 -0.00027 -0.00011 -0.03203 -0.03212 -1.02172 D17 2.14825 0.00016 0.00000 0.03760 0.03758 2.18584 D18 1.07802 -0.00012 -0.00007 -0.03006 -0.03011 1.04791 D19 -2.06731 0.00030 0.00004 0.03956 0.03959 -2.02772 D20 -3.12741 -0.00019 -0.00015 -0.02964 -0.02978 3.12599 D21 0.01044 0.00023 -0.00005 0.03999 0.03992 0.05037 Item Value Threshold Converged? Maximum Force 0.004853 0.000002 NO RMS Force 0.001023 0.000001 NO Maximum Displacement 0.035281 0.000006 NO RMS Displacement 0.012156 0.000004 NO Predicted change in Energy=-1.326670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477538 -0.503500 0.519743 2 1 0 0.081262 -1.517257 0.505671 3 6 0 -0.083008 0.358915 -0.594510 4 1 0 0.172889 -0.114261 -1.544611 5 1 0 0.359167 1.355006 -0.563795 6 6 0 -1.581322 0.468101 -0.495983 7 1 0 -2.131382 -0.491772 -0.533604 8 8 0 -2.172377 1.508526 -0.449383 9 8 0 1.929656 -0.644422 0.319305 10 8 0 2.198600 -1.371199 -0.721942 11 8 0 0.294707 0.003006 1.777010 12 1 0 0.454271 0.948857 1.782100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088548 0.000000 3 C 1.516421 2.181148 0.000000 4 H 2.122705 2.486051 1.091820 0.000000 5 H 2.154555 3.077480 1.090256 1.776357 0.000000 6 C 2.492912 2.776534 1.505514 2.125092 2.134641 7 H 2.813564 2.650944 2.218832 2.544467 3.100699 8 O 3.465473 3.891835 2.389169 3.055034 2.538774 9 O 1.472644 2.052591 2.427459 2.615623 2.691470 10 O 2.292757 2.451833 2.866229 2.521940 3.292524 11 O 1.367733 1.993254 2.427642 3.325922 2.703965 12 H 1.924429 2.801807 2.506985 3.503769 2.382693 6 7 8 9 10 6 C 0.000000 7 H 1.106950 0.000000 8 O 1.197499 2.002491 0.000000 9 O 3.772183 4.152443 4.696035 0.000000 10 O 4.209737 4.422398 5.241426 1.297972 0.000000 11 O 2.983671 3.386688 3.648277 2.284102 3.428995 12 H 3.092641 3.758125 3.491709 2.618219 3.833480 11 12 11 O 0.000000 12 H 0.959229 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 0.528499 0.376520 0.306717 2 1 0 0.666552 0.240605 1.377887 3 6 0 -0.479504 -0.592324 -0.280483 4 1 0 -0.119962 -1.605447 -0.089743 5 1 0 -0.567457 -0.443872 -1.356998 6 6 0 -1.830170 -0.428469 0.364051 7 1 0 -1.854375 -0.575195 1.460967 8 8 0 -2.839665 -0.222725 -0.246352 9 8 0 1.844348 0.109078 -0.298009 10 8 0 2.328009 -1.028699 0.097296 11 8 0 0.245974 1.695803 0.082289 12 1 0 -0.067036 1.821899 -0.815622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5263189 1.5110108 1.2629848 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1091845996 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1042629985 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.07D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000953 -0.000366 -0.000311 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102147886 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807801 -0.000761237 -0.000154236 2 1 -0.000401196 -0.000392718 -0.000184570 3 6 0.000803068 -0.000085130 0.002352438 4 1 -0.000391455 -0.000056641 -0.000517493 5 1 0.000311424 0.000431875 -0.000080626 6 6 -0.000378286 -0.000408132 -0.007252183 7 1 -0.000021094 -0.000777866 0.002454847 8 8 -0.000644416 0.001292995 0.002459745 9 8 -0.000086338 0.000446740 0.000767760 10 8 -0.000454089 0.000024999 -0.000134852 11 8 0.000515796 -0.000831791 0.000265008 12 1 -0.000061215 0.001116904 0.000024160 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252183 RMS 0.001485859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723193 RMS 0.000695765 Search for a local minimum. Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 4.48D-05 DEPred=-1.33D-04 R=-3.38D-01 Trust test=-3.38D-01 RLast= 1.02D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57338. Iteration 1 RMS(Cart)= 0.00693182 RMS(Int)= 0.00007623 Iteration 2 RMS(Cart)= 0.00007159 RMS(Int)= 0.00004283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 0.00051 -0.00025 0.00000 -0.00025 2.05680 R2 2.86562 0.00077 -0.00141 0.00000 -0.00141 2.86421 R3 2.78289 -0.00066 0.00265 0.00000 0.00265 2.78554 R4 2.58464 0.00031 -0.00003 0.00000 -0.00003 2.58461 R5 2.06324 0.00038 0.00088 0.00000 0.00088 2.06412 R6 2.06029 0.00052 0.00058 0.00000 0.00058 2.06087 R7 2.84501 0.00089 -0.00027 0.00000 -0.00027 2.84474 R8 2.09183 0.00060 -0.00073 0.00000 -0.00073 2.09111 R9 2.26294 0.00154 0.00227 0.00000 0.00227 2.26521 R10 2.45281 0.00000 0.00505 0.00000 0.00505 2.45786 R11 1.81268 0.00109 0.00163 0.00000 0.00163 1.81431 A1 1.96663 -0.00023 0.00395 0.00000 0.00395 1.97058 A2 1.84220 0.00020 0.00172 0.00000 0.00172 1.84392 A3 1.88399 0.00014 0.00101 0.00000 0.00102 1.88501 A4 1.89538 0.00000 -0.00422 0.00000 -0.00422 1.89116 A5 1.99920 0.00025 0.00145 0.00000 0.00146 2.00067 A6 1.86749 -0.00037 -0.00438 0.00000 -0.00437 1.86312 A7 1.88211 0.00018 -0.00104 0.00000 -0.00104 1.88107 A8 1.92728 -0.00017 0.00054 0.00000 0.00054 1.92781 A9 1.94018 0.00053 0.00048 0.00000 0.00048 1.94066 A10 1.90224 0.00004 -0.00028 0.00000 -0.00028 1.90197 A11 1.89825 -0.00062 -0.00026 0.00000 -0.00026 1.89799 A12 1.91296 0.00003 0.00050 0.00000 0.00050 1.91346 A13 2.01465 -0.00018 0.00322 0.00000 0.00339 2.01805 A14 2.16129 0.00024 -0.00233 0.00000 -0.00216 2.15913 A15 2.10534 0.00013 0.00020 0.00000 0.00037 2.10571 A16 1.94667 -0.00114 -0.01004 0.00000 -0.01004 1.93663 A17 1.92602 0.00012 -0.00540 0.00000 -0.00540 1.92062 D1 -1.03602 0.00014 -0.00087 0.00000 -0.00088 -1.03690 D2 -3.11272 0.00008 -0.00022 0.00000 -0.00022 -3.11295 D3 1.04330 -0.00020 -0.00156 0.00000 -0.00156 1.04174 D4 0.99838 0.00025 0.00086 0.00000 0.00086 0.99924 D5 -1.07832 0.00019 0.00151 0.00000 0.00151 -1.07681 D6 3.07770 -0.00009 0.00017 0.00000 0.00018 3.07787 D7 3.08446 -0.00006 -0.00678 0.00000 -0.00678 3.07769 D8 1.00776 -0.00012 -0.00613 0.00000 -0.00612 1.00164 D9 -1.11940 -0.00040 -0.00746 0.00000 -0.00746 -1.12686 D10 0.90318 -0.00001 0.01170 0.00000 0.01170 0.91488 D11 -1.20968 0.00015 0.00831 0.00000 0.00831 -1.20138 D12 2.90687 0.00008 0.01169 0.00000 0.01169 2.91856 D13 -2.92844 0.00018 -0.01068 0.00000 -0.01068 -2.93912 D14 -0.72229 0.00017 -0.00352 0.00000 -0.00352 -0.72581 D15 1.37932 0.00006 -0.01102 0.00000 -0.01102 1.36830 D16 -1.02172 0.00158 0.01842 0.00000 0.01842 -1.00331 D17 2.18584 -0.00150 -0.02155 0.00000 -0.02155 2.16429 D18 1.04791 0.00172 0.01727 0.00000 0.01727 1.06518 D19 -2.02772 -0.00135 -0.02270 0.00000 -0.02270 -2.05041 D20 3.12599 0.00141 0.01707 0.00000 0.01707 -3.14012 D21 0.05037 -0.00166 -0.02289 0.00000 -0.02289 0.02748 Item Value Threshold Converged? Maximum Force 0.001723 0.000002 NO RMS Force 0.000696 0.000001 NO Maximum Displacement 0.020238 0.000006 NO RMS Displacement 0.006953 0.000004 NO Predicted change in Energy=-5.562991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472944 -0.505071 0.520999 2 1 0 0.078590 -1.519453 0.508397 3 6 0 -0.081095 0.357174 -0.595625 4 1 0 0.180846 -0.116761 -1.544236 5 1 0 0.361111 1.353526 -0.563000 6 6 0 -1.579904 0.465837 -0.506693 7 1 0 -2.131471 -0.493190 -0.529671 8 8 0 -2.168675 1.507971 -0.442033 9 8 0 1.927404 -0.641434 0.324117 10 8 0 2.189162 -1.360824 -0.727373 11 8 0 0.291270 0.003521 1.777573 12 1 0 0.459819 0.948702 1.777547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088414 0.000000 3 C 1.515677 2.183138 0.000000 4 H 2.121627 2.488234 1.092287 0.000000 5 H 2.154517 3.079240 1.090564 1.776813 0.000000 6 C 2.492589 2.778919 1.505372 2.125125 2.135112 7 H 2.808386 2.648617 2.220700 2.553009 3.102329 8 O 3.458023 3.888292 2.388705 3.061839 2.537382 9 O 1.474046 2.054992 2.424296 2.610841 2.687027 10 O 2.288263 2.450879 2.850078 2.499658 3.276657 11 O 1.367717 1.993863 2.428126 3.325820 2.702901 12 H 1.921599 2.801404 2.504883 3.499611 2.377349 6 7 8 9 10 6 C 0.000000 7 H 1.106566 0.000000 8 O 1.198697 2.003425 0.000000 9 O 3.770611 4.150349 4.688794 0.000000 10 O 4.194193 4.411320 5.225146 1.300642 0.000000 11 O 2.988795 3.382273 3.638866 2.281543 3.426104 12 H 3.100222 3.757272 3.485440 2.606684 3.820885 11 12 11 O 0.000000 12 H 0.960091 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 0.527095 0.377741 0.310811 2 1 0 0.666468 0.243950 1.381941 3 6 0 -0.474993 -0.594097 -0.279635 4 1 0 -0.109867 -1.605930 -0.089981 5 1 0 -0.562061 -0.444545 -1.356382 6 6 0 -1.827219 -0.439224 0.363517 7 1 0 -1.852568 -0.570434 1.461984 8 8 0 -2.833358 -0.215858 -0.248583 9 8 0 1.843577 0.113805 -0.297483 10 8 0 2.316103 -1.032605 0.095116 11 8 0 0.244757 1.696417 0.082714 12 1 0 -0.059905 1.816368 -0.819820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5080285 1.5186351 1.2676397 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2542535359 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.2493341331 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 Lowest energy guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000158 -0.000134 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000548 0.000208 0.000177 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102248521 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002339036 0.000094248 0.001070774 2 1 -0.000394828 -0.000321981 -0.000293754 3 6 -0.000033030 -0.000384479 0.000261029 4 1 -0.000192668 0.000077375 -0.000212759 5 1 0.000128829 0.000214131 -0.000006620 6 6 -0.000713019 0.001753056 -0.002439026 7 1 -0.000015501 -0.000779629 0.000850111 8 8 -0.000091719 -0.000422284 0.000801967 9 8 -0.001248789 -0.001994147 -0.002244721 10 8 0.000519624 0.001128440 0.001704859 11 8 0.000124018 0.000248629 0.000021436 12 1 -0.000421952 0.000386642 0.000486704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439026 RMS 0.000981754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263347 RMS 0.000598246 Search for a local minimum. Step number 4 out of a maximum of 59 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 ITU= 0 -1 1 0 Eigenvalues --- 0.00411 0.00468 0.00559 0.01550 0.02302 Eigenvalues --- 0.04352 0.05152 0.05537 0.06086 0.09055 Eigenvalues --- 0.09823 0.12548 0.15089 0.16020 0.19022 Eigenvalues --- 0.19514 0.21382 0.22061 0.23615 0.29727 Eigenvalues --- 0.30951 0.32460 0.33845 0.33975 0.34152 Eigenvalues --- 0.34665 0.49921 0.52885 0.56018 0.97736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.56289365D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00103 -0.00103 Iteration 1 RMS(Cart)= 0.02893806 RMS(Int)= 0.00072810 Iteration 2 RMS(Cart)= 0.00072151 RMS(Int)= 0.00028323 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00028323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00045 0.00000 0.00188 0.00188 2.05869 R2 2.86421 0.00114 0.00000 0.00724 0.00724 2.87145 R3 2.78554 -0.00057 0.00000 -0.00854 -0.00854 2.77700 R4 2.58461 0.00074 0.00000 0.00146 0.00146 2.58607 R5 2.06412 0.00011 0.00000 -0.00198 -0.00198 2.06215 R6 2.06087 0.00025 0.00000 -0.00080 -0.00080 2.06007 R7 2.84474 0.00081 0.00000 0.00318 0.00318 2.84792 R8 2.09111 0.00067 0.00000 0.00382 0.00382 2.09492 R9 2.26521 -0.00028 0.00000 -0.00611 -0.00611 2.25910 R10 2.45786 -0.00190 0.00001 -0.01595 -0.01594 2.44192 R11 1.81431 0.00031 0.00000 -0.00365 -0.00365 1.81066 A1 1.97058 -0.00032 0.00000 -0.01418 -0.01422 1.95636 A2 1.84392 -0.00019 0.00000 -0.00547 -0.00539 1.83853 A3 1.88501 0.00019 0.00000 -0.00298 -0.00308 1.88194 A4 1.89116 0.00053 0.00000 0.01452 0.01449 1.90565 A5 2.00067 -0.00032 0.00000 -0.00447 -0.00466 1.99601 A6 1.86312 0.00014 0.00000 0.01417 0.01411 1.87723 A7 1.88107 0.00014 0.00000 0.00402 0.00402 1.88508 A8 1.92781 -0.00009 0.00000 -0.00132 -0.00132 1.92649 A9 1.94066 0.00023 0.00000 -0.00006 -0.00006 1.94060 A10 1.90197 0.00000 0.00000 0.00029 0.00029 1.90225 A11 1.89799 -0.00027 0.00000 -0.00181 -0.00181 1.89618 A12 1.91346 -0.00002 0.00000 -0.00105 -0.00105 1.91242 A13 2.01805 -0.00066 0.00000 -0.00989 -0.01102 2.00703 A14 2.15913 0.00070 0.00000 0.01013 0.00900 2.16813 A15 2.10571 -0.00002 0.00000 0.00176 0.00063 2.10634 A16 1.93663 0.00226 -0.00001 0.03415 0.03414 1.97077 A17 1.92062 0.00105 -0.00001 0.02001 0.02000 1.94063 D1 -1.03690 -0.00002 0.00000 0.00149 0.00154 -1.03536 D2 -3.11295 -0.00005 0.00000 -0.00053 -0.00048 -3.11343 D3 1.04174 -0.00013 0.00000 0.00175 0.00180 1.04354 D4 0.99924 -0.00010 0.00000 -0.00425 -0.00427 0.99497 D5 -1.07681 -0.00013 0.00000 -0.00627 -0.00629 -1.08310 D6 3.07787 -0.00021 0.00000 -0.00399 -0.00401 3.07386 D7 3.07769 0.00026 -0.00001 0.02120 0.02116 3.09885 D8 1.00164 0.00022 -0.00001 0.01919 0.01915 1.02079 D9 -1.12686 0.00015 -0.00001 0.02146 0.02142 -1.10544 D10 0.91488 -0.00015 0.00001 -0.03524 -0.03521 0.87967 D11 -1.20138 0.00005 0.00001 -0.02314 -0.02303 -1.22441 D12 2.91856 0.00004 0.00001 -0.03480 -0.03491 2.88365 D13 -2.93912 0.00036 -0.00001 0.03977 0.03976 -2.89935 D14 -0.72581 -0.00015 0.00000 0.01512 0.01511 -0.71069 D15 1.36830 0.00042 -0.00001 0.04062 0.04061 1.40890 D16 -1.00331 0.00052 0.00002 0.05273 0.05273 -0.95057 D17 2.16429 -0.00055 -0.00002 -0.03545 -0.03545 2.12884 D18 1.06518 0.00066 0.00002 0.05650 0.05649 1.12167 D19 -2.05041 -0.00040 -0.00002 -0.03168 -0.03169 -2.08210 D20 -3.14012 0.00049 0.00002 0.05515 0.05515 -3.08497 D21 0.02748 -0.00057 -0.00002 -0.03303 -0.03303 -0.00556 Item Value Threshold Converged? Maximum Force 0.002263 0.000002 NO RMS Force 0.000598 0.000001 NO Maximum Displacement 0.091663 0.000006 NO RMS Displacement 0.028876 0.000004 NO Predicted change in Energy=-1.859510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480603 -0.499670 0.507052 2 1 0 0.077432 -1.511473 0.484232 3 6 0 -0.079474 0.364007 -0.610659 4 1 0 0.175033 -0.107619 -1.561239 5 1 0 0.362995 1.359810 -0.579007 6 6 0 -1.579354 0.474669 -0.514079 7 1 0 -2.119278 -0.492988 -0.481165 8 8 0 -2.172184 1.507810 -0.412535 9 8 0 1.929700 -0.654247 0.318014 10 8 0 2.228443 -1.394787 -0.697934 11 8 0 0.279551 0.003187 1.763822 12 1 0 0.416533 0.951302 1.783499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089410 0.000000 3 C 1.519507 2.177344 0.000000 4 H 2.127182 2.482797 1.091241 0.000000 5 H 2.156623 3.075108 1.090140 1.775798 0.000000 6 C 2.497092 2.772422 1.507055 2.124494 2.135511 7 H 2.781366 2.606690 2.216305 2.564942 3.099050 8 O 3.451507 3.870534 2.393110 3.072224 2.544946 9 O 1.469527 2.047770 2.436401 2.628545 2.704743 10 O 2.303946 2.457230 2.903007 2.572662 3.328940 11 O 1.368488 1.993087 2.428425 3.328548 2.708549 12 H 1.933582 2.805056 2.514543 3.516661 2.398161 6 7 8 9 10 6 C 0.000000 7 H 1.108585 0.000000 8 O 1.195466 2.002674 0.000000 9 O 3.778926 4.130243 4.694001 0.000000 10 O 4.245937 4.445549 5.279398 1.292206 0.000000 11 O 2.977693 3.322730 3.607136 2.290321 3.436968 12 H 3.080520 3.693915 3.440018 2.648604 3.865832 11 12 11 O 0.000000 12 H 0.958161 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 0.521885 0.368174 0.297308 2 1 0 0.655610 0.227570 1.369298 3 6 0 -0.479883 -0.613494 -0.287234 4 1 0 -0.113638 -1.623442 -0.095726 5 1 0 -0.570863 -0.467297 -1.363689 6 6 0 -1.832720 -0.460969 0.359124 7 1 0 -1.834654 -0.536788 1.465112 8 8 0 -2.838417 -0.211288 -0.237008 9 8 0 1.843530 0.119815 -0.295213 10 8 0 2.372166 -0.990597 0.101432 11 8 0 0.213896 1.684149 0.082572 12 1 0 -0.121558 1.821054 -0.804446 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6154795 1.4988243 1.2580164 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 304.9471976052 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 = 304.9422416678 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.10D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000494 -0.000545 -0.004654 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.101877762 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004506734 -0.002404606 -0.002332090 2 1 -0.000245336 -0.000238917 0.000172189 3 6 0.001585017 0.001028808 -0.001635519 4 1 0.000853624 -0.000426766 -0.000695724 5 1 0.000395283 0.000544397 -0.000298041 6 6 0.002136165 -0.005636201 0.007737902 7 1 -0.000382862 0.000155432 -0.002707691 8 8 -0.001801398 0.004274934 -0.002263203 9 8 0.002190834 0.006468339 0.007167896 10 8 -0.002542260 -0.002618243 -0.004092929 11 8 0.001796413 -0.003058912 0.000248002 12 1 0.000521252 0.001911734 -0.001300792 ------------------------------------------------------------------- Cartesian Forces: Max 0.007737902 RMS 0.002965366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008784185 RMS 0.001868161 Search for a local minimum. Step number 5 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 3.71D-04 DEPred=-1.86D-04 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.52D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75146. Iteration 1 RMS(Cart)= 0.02163652 RMS(Int)= 0.00038228 Iteration 2 RMS(Cart)= 0.00041039 RMS(Int)= 0.00005285 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 0.00031 -0.00141 0.00000 -0.00141 2.05727 R2 2.87145 -0.00116 -0.00544 0.00000 -0.00544 2.86601 R3 2.77700 -0.00115 0.00642 0.00000 0.00642 2.78342 R4 2.58607 -0.00173 -0.00109 0.00000 -0.00109 2.58497 R5 2.06215 0.00099 0.00148 0.00000 0.00148 2.06363 R6 2.06007 0.00065 0.00060 0.00000 0.00060 2.06067 R7 2.84792 0.00014 -0.00239 0.00000 -0.00239 2.84553 R8 2.09492 -0.00003 -0.00287 0.00000 -0.00287 2.09205 R9 2.25910 0.00440 0.00459 0.00000 0.00459 2.26369 R10 2.44192 0.00413 0.01198 0.00000 0.01198 2.45390 R11 1.81066 0.00194 0.00274 0.00000 0.00274 1.81340 A1 1.95636 0.00021 0.01068 0.00000 0.01069 1.96705 A2 1.83853 0.00121 0.00405 0.00000 0.00404 1.84257 A3 1.88194 -0.00012 0.00231 0.00000 0.00233 1.88427 A4 1.90565 -0.00170 -0.01089 0.00000 -0.01089 1.89476 A5 1.99601 0.00169 0.00350 0.00000 0.00354 1.99954 A6 1.87723 -0.00137 -0.01061 0.00000 -0.01060 1.86664 A7 1.88508 0.00003 -0.00302 0.00000 -0.00302 1.88207 A8 1.92649 0.00059 0.00099 0.00000 0.00099 1.92748 A9 1.94060 -0.00163 0.00004 0.00000 0.00004 1.94064 A10 1.90225 -0.00037 -0.00022 0.00000 -0.00021 1.90204 A11 1.89618 0.00086 0.00136 0.00000 0.00136 1.89754 A12 1.91242 0.00053 0.00079 0.00000 0.00079 1.91320 A13 2.00703 0.00088 0.00828 0.00000 0.00849 2.01552 A14 2.16813 -0.00105 -0.00676 0.00000 -0.00655 2.16158 A15 2.10634 0.00035 -0.00047 0.00000 -0.00026 2.10608 A16 1.97077 -0.00878 -0.02566 0.00000 -0.02566 1.94511 A17 1.94063 -0.00247 -0.01503 0.00000 -0.01503 1.92560 D1 -1.03536 0.00015 -0.00115 0.00000 -0.00116 -1.03653 D2 -3.11343 0.00024 0.00036 0.00000 0.00035 -3.11308 D3 1.04354 0.00027 -0.00135 0.00000 -0.00136 1.04218 D4 0.99497 0.00070 0.00321 0.00000 0.00321 0.99818 D5 -1.08310 0.00079 0.00472 0.00000 0.00473 -1.07837 D6 3.07386 0.00082 0.00301 0.00000 0.00302 3.07688 D7 3.09885 -0.00118 -0.01590 0.00000 -0.01590 3.08295 D8 1.02079 -0.00109 -0.01439 0.00000 -0.01438 1.00640 D9 -1.10544 -0.00106 -0.01610 0.00000 -0.01609 -1.12153 D10 0.87967 0.00027 0.02646 0.00000 0.02645 0.90612 D11 -1.22441 0.00022 0.01731 0.00000 0.01729 -1.20712 D12 2.88365 0.00009 0.02623 0.00000 0.02626 2.90990 D13 -2.89935 -0.00021 -0.02988 0.00000 -0.02988 -2.92923 D14 -0.71069 0.00118 -0.01136 0.00000 -0.01136 -0.72205 D15 1.40890 -0.00089 -0.03051 0.00000 -0.03051 1.37839 D16 -0.95057 -0.00158 -0.03963 0.00000 -0.03963 -0.99020 D17 2.12884 0.00177 0.02664 0.00000 0.02664 2.15548 D18 1.12167 -0.00197 -0.04245 0.00000 -0.04245 1.07922 D19 -2.08210 0.00138 0.02381 0.00000 0.02381 -2.05829 D20 -3.08497 -0.00160 -0.04144 0.00000 -0.04144 -3.12641 D21 -0.00556 0.00175 0.02482 0.00000 0.02482 0.01927 Item Value Threshold Converged? Maximum Force 0.008784 0.000002 NO RMS Force 0.001868 0.000001 NO Maximum Displacement 0.069051 0.000006 NO RMS Displacement 0.021691 0.000004 NO Predicted change in Energy=-4.361406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474858 -0.503717 0.517539 2 1 0 0.078296 -1.517470 0.502394 3 6 0 -0.080650 0.358897 -0.599363 4 1 0 0.179452 -0.114463 -1.548467 5 1 0 0.361637 1.355106 -0.566968 6 6 0 -1.579729 0.468079 -0.508554 7 1 0 -2.128702 -0.493244 -0.517706 8 8 0 -2.169742 1.507972 -0.434667 9 8 0 1.928009 -0.644648 0.322628 10 8 0 2.199104 -1.369434 -0.720163 11 8 0 0.288368 0.003441 1.774195 12 1 0 0.449099 0.949482 1.779132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088662 0.000000 3 C 1.516628 2.181716 0.000000 4 H 2.123008 2.486903 1.092027 0.000000 5 H 2.155040 3.078231 1.090458 1.776561 0.000000 6 C 2.493708 2.777313 1.505790 2.124969 2.135212 7 H 2.801850 2.638272 2.219759 2.556075 3.101712 8 O 3.456515 3.883948 2.389938 3.064565 2.539439 9 O 1.472923 2.053186 2.427320 2.615252 2.691453 10 O 2.292247 2.452424 2.863390 2.517942 3.289814 11 O 1.367908 1.993685 2.428230 3.326537 2.704332 12 H 1.924596 2.802393 2.507321 3.503941 2.382512 6 7 8 9 10 6 C 0.000000 7 H 1.107068 0.000000 8 O 1.197894 2.003358 0.000000 9 O 3.772698 4.145599 4.690292 0.000000 10 O 4.207233 4.420249 5.239064 1.298545 0.000000 11 O 2.986071 3.367749 3.631115 2.283745 3.428924 12 H 3.095383 3.741923 3.474356 2.617218 3.832280 11 12 11 O 0.000000 12 H 0.959612 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 0.525742 0.375408 0.307460 2 1 0 0.663705 0.239856 1.378803 3 6 0 -0.476167 -0.598920 -0.281627 4 1 0 -0.110664 -1.610266 -0.091602 5 1 0 -0.564210 -0.450109 -1.358290 6 6 0 -1.828570 -0.444828 0.362319 7 1 0 -1.848201 -0.562471 1.462943 8 8 0 -2.834777 -0.214905 -0.245656 9 8 0 1.843580 0.115516 -0.296908 10 8 0 2.330387 -1.022170 0.096677 11 8 0 0.236907 1.693464 0.082792 12 1 0 -0.075434 1.817795 -0.816007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5342201 1.5135517 1.2651450 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1704455022 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1655167322 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.07D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Lowest energy guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000085 -0.000136 -0.001200 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000409 0.000409 0.003454 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102294435 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659756 -0.000516843 0.000226062 2 1 -0.000355375 -0.000296386 -0.000177365 3 6 0.000367479 -0.000034020 -0.000204486 4 1 0.000073918 -0.000053155 -0.000333803 5 1 0.000196483 0.000295629 -0.000078701 6 6 -0.000086832 -0.000078658 0.000104789 7 1 -0.000065398 -0.000518737 -0.000027107 8 8 -0.000456647 0.000702100 0.000016023 9 8 -0.000360366 0.000035008 0.000077167 10 8 -0.000318777 0.000277437 0.000297586 11 8 0.000529367 -0.000562348 0.000065627 12 1 -0.000183609 0.000749972 0.000034209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749972 RMS 0.000334658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835054 RMS 0.000294333 Search for a local minimum. Step number 6 out of a maximum of 59 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 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00499 0.00561 0.01804 0.04176 Eigenvalues --- 0.05004 0.05190 0.05549 0.06246 0.09144 Eigenvalues --- 0.09790 0.12714 0.15599 0.16125 0.19241 Eigenvalues --- 0.20272 0.21655 0.22374 0.27757 0.29593 Eigenvalues --- 0.30887 0.32463 0.33859 0.34124 0.34617 Eigenvalues --- 0.36693 0.50894 0.53066 0.56176 0.98577 RFO step: Lambda=-1.90995647D-05 EMin= 4.13660119D-03 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00311999 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 0.00041 0.00000 0.00127 0.00127 2.05854 R2 2.86601 0.00055 0.00000 0.00219 0.00219 2.86821 R3 2.78342 -0.00075 0.00000 -0.00267 -0.00267 2.78075 R4 2.58497 0.00011 0.00000 0.00029 0.00029 2.58527 R5 2.06363 0.00033 0.00000 0.00088 0.00088 2.06451 R6 2.06067 0.00035 0.00000 0.00098 0.00098 2.06165 R7 2.84553 0.00062 0.00000 0.00216 0.00216 2.84769 R8 2.09205 0.00048 0.00000 0.00167 0.00167 2.09372 R9 2.26369 0.00084 0.00000 0.00055 0.00055 2.26424 R10 2.45390 -0.00046 0.00000 -0.00151 -0.00151 2.45238 R11 1.81340 0.00071 0.00000 0.00116 0.00116 1.81456 A1 1.96705 -0.00018 0.00000 -0.00164 -0.00164 1.96542 A2 1.84257 0.00017 0.00000 0.00132 0.00132 1.84388 A3 1.88427 0.00010 0.00000 0.00164 0.00164 1.88590 A4 1.89476 -0.00006 0.00000 -0.00027 -0.00027 1.89449 A5 1.99954 0.00018 0.00000 0.00025 0.00025 1.99980 A6 1.86664 -0.00022 0.00000 -0.00121 -0.00121 1.86543 A7 1.88207 0.00011 0.00000 0.00063 0.00063 1.88270 A8 1.92748 0.00008 0.00000 0.00063 0.00063 1.92812 A9 1.94064 -0.00023 0.00000 -0.00093 -0.00093 1.93971 A10 1.90204 -0.00009 0.00000 -0.00077 -0.00077 1.90127 A11 1.89754 0.00001 0.00000 -0.00055 -0.00055 1.89699 A12 1.91320 0.00012 0.00000 0.00096 0.00096 1.91416 A13 2.01552 -0.00032 0.00000 -0.00231 -0.00231 2.01321 A14 2.16158 0.00022 0.00000 0.00142 0.00143 2.16300 A15 2.10608 0.00010 0.00000 0.00088 0.00088 2.10696 A16 1.94511 -0.00056 0.00000 -0.00063 -0.00063 1.94449 A17 1.92560 0.00017 0.00000 0.00201 0.00201 1.92760 D1 -1.03653 0.00003 0.00000 -0.00211 -0.00211 -1.03863 D2 -3.11308 0.00003 0.00000 -0.00192 -0.00192 -3.11499 D3 1.04218 -0.00002 0.00000 -0.00293 -0.00293 1.03924 D4 0.99818 0.00010 0.00000 -0.00161 -0.00161 0.99657 D5 -1.07837 0.00010 0.00000 -0.00142 -0.00142 -1.07979 D6 3.07688 0.00004 0.00000 -0.00244 -0.00244 3.07444 D7 3.08295 -0.00011 0.00000 -0.00319 -0.00318 3.07977 D8 1.00640 -0.00011 0.00000 -0.00300 -0.00299 1.00341 D9 -1.12153 -0.00016 0.00000 -0.00401 -0.00401 -1.12554 D10 0.90612 -0.00004 0.00000 0.00648 0.00647 0.91260 D11 -1.20712 0.00011 0.00000 0.00781 0.00781 -1.19931 D12 2.90990 0.00006 0.00000 0.00841 0.00840 2.91831 D13 -2.92923 0.00022 0.00000 0.01071 0.01072 -2.91852 D14 -0.72205 0.00020 0.00000 0.01005 0.01006 -0.71199 D15 1.37839 0.00008 0.00000 0.00901 0.00901 1.38740 D16 -0.99020 0.00000 0.00001 0.00218 0.00219 -0.98801 D17 2.15548 0.00003 0.00000 0.00270 0.00270 2.15817 D18 1.07922 0.00001 0.00001 0.00205 0.00206 1.08128 D19 -2.05829 0.00004 0.00000 0.00257 0.00257 -2.05572 D20 -3.12641 -0.00003 0.00001 0.00135 0.00136 -3.12505 D21 0.01927 0.00000 0.00000 0.00187 0.00187 0.02113 Item Value Threshold Converged? Maximum Force 0.000835 0.000002 NO RMS Force 0.000294 0.000001 NO Maximum Displacement 0.007568 0.000006 NO RMS Displacement 0.003118 0.000004 NO Predicted change in Energy=-9.555482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475336 -0.504729 0.518909 2 1 0 0.075115 -1.517752 0.503037 3 6 0 -0.079087 0.359306 -0.599010 4 1 0 0.181071 -0.113720 -1.548802 5 1 0 0.363997 1.355730 -0.566697 6 6 0 -1.579373 0.468052 -0.508683 7 1 0 -2.126141 -0.495553 -0.516690 8 8 0 -2.171514 1.507219 -0.436967 9 8 0 1.926741 -0.648312 0.323585 10 8 0 2.195099 -1.365782 -0.723966 11 8 0 0.292004 0.003938 1.775589 12 1 0 0.446752 0.951604 1.779695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089332 0.000000 3 C 1.517790 2.182117 0.000000 4 H 2.124832 2.488489 1.092493 0.000000 5 H 2.156907 3.079721 1.090976 1.776873 0.000000 6 C 2.494810 2.775666 1.506931 2.125904 2.137294 7 H 2.800041 2.632539 2.219907 2.556223 3.103310 8 O 3.459400 3.883478 2.392114 3.065661 2.543343 9 O 1.471511 2.053448 2.426896 2.615146 2.692760 10 O 2.289920 2.454173 2.857178 2.510842 3.283945 11 O 1.368063 1.995487 2.429551 3.328322 2.705333 12 H 1.926475 2.804583 2.507103 3.504910 2.382378 6 7 8 9 10 6 C 0.000000 7 H 1.107950 0.000000 8 O 1.198183 2.004871 0.000000 9 O 3.772502 4.141890 4.692595 0.000000 10 O 4.201897 4.412865 5.234865 1.297745 0.000000 11 O 2.989205 3.369192 3.636506 2.281691 3.427197 12 H 3.094459 3.739976 3.475287 2.621136 3.833447 11 12 11 O 0.000000 12 H 0.960226 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 0.527220 0.376564 0.308097 2 1 0 0.661499 0.240362 1.380506 3 6 0 -0.475218 -0.597886 -0.282878 4 1 0 -0.110600 -1.610137 -0.093296 5 1 0 -0.562594 -0.449040 -1.360115 6 6 0 -1.828388 -0.443364 0.362023 7 1 0 -1.844953 -0.560290 1.463662 8 8 0 -2.836159 -0.214878 -0.244469 9 8 0 1.844568 0.115071 -0.293202 10 8 0 2.324243 -1.026633 0.094827 11 8 0 0.241344 1.694950 0.080655 12 1 0 -0.077005 1.819140 -0.816710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5236445 1.5148589 1.2653052 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1711309450 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1662005325 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000005 0.000523 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102305315 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090409 0.000093185 -0.000105643 2 1 -0.000141480 0.000063084 0.000023709 3 6 -0.000031239 0.000108271 0.000014953 4 1 -0.000014357 -0.000002666 0.000004791 5 1 0.000040506 -0.000007719 0.000005067 6 6 0.000022767 -0.000148854 0.000015101 7 1 0.000027484 -0.000003402 0.000002998 8 8 -0.000014078 0.000075358 -0.000004155 9 8 -0.000119796 0.000256487 0.000454506 10 8 0.000077907 -0.000262221 -0.000353574 11 8 0.000237124 -0.000197039 0.000125441 12 1 -0.000175249 0.000025518 -0.000183194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454506 RMS 0.000145230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446112 RMS 0.000088551 Search for a local minimum. Step number 7 out of a maximum of 59 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 5 4 6 7 DE= -1.09D-05 DEPred=-9.56D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2613D-01 7.4269D-02 Trust test= 1.14D+00 RLast= 2.48D-02 DXMaxT set to 7.50D-02 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00407 0.00515 0.00554 0.01231 0.04177 Eigenvalues --- 0.04977 0.05257 0.05551 0.06246 0.09170 Eigenvalues --- 0.09902 0.12661 0.15710 0.17069 0.19034 Eigenvalues --- 0.20180 0.21833 0.22396 0.28128 0.30031 Eigenvalues --- 0.31472 0.32736 0.33909 0.34205 0.34947 Eigenvalues --- 0.36386 0.50954 0.52768 0.62409 0.98863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.54124927D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15985 -0.15985 Iteration 1 RMS(Cart)= 0.00241061 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 -0.00001 0.00020 0.00008 0.00028 2.05882 R2 2.86821 -0.00003 0.00035 0.00011 0.00046 2.86867 R3 2.78075 -0.00005 -0.00043 -0.00053 -0.00095 2.77980 R4 2.58527 -0.00012 0.00005 -0.00028 -0.00023 2.58503 R5 2.06451 -0.00001 0.00014 0.00000 0.00014 2.06465 R6 2.06165 0.00001 0.00016 0.00007 0.00023 2.06188 R7 2.84769 -0.00004 0.00034 0.00001 0.00036 2.84804 R8 2.09372 -0.00001 0.00027 0.00012 0.00038 2.09411 R9 2.26424 0.00007 0.00009 0.00001 0.00009 2.26433 R10 2.45238 0.00045 -0.00024 0.00047 0.00023 2.45261 R11 1.81456 0.00000 0.00019 -0.00001 0.00018 1.81474 A1 1.96542 -0.00004 -0.00026 -0.00056 -0.00082 1.96459 A2 1.84388 0.00003 0.00021 0.00088 0.00109 1.84498 A3 1.88590 -0.00002 0.00026 -0.00062 -0.00036 1.88555 A4 1.89449 0.00008 -0.00004 0.00085 0.00081 1.89530 A5 1.99980 0.00001 0.00004 -0.00017 -0.00013 1.99966 A6 1.86543 -0.00007 -0.00019 -0.00027 -0.00046 1.86497 A7 1.88270 0.00003 0.00010 -0.00002 0.00009 1.88278 A8 1.92812 0.00001 0.00010 0.00012 0.00022 1.92834 A9 1.93971 -0.00010 -0.00015 -0.00062 -0.00077 1.93894 A10 1.90127 -0.00001 -0.00012 0.00004 -0.00008 1.90119 A11 1.89699 0.00000 -0.00009 -0.00036 -0.00045 1.89654 A12 1.91416 0.00007 0.00015 0.00082 0.00098 1.91514 A13 2.01321 -0.00002 -0.00037 -0.00045 -0.00082 2.01240 A14 2.16300 -0.00002 0.00023 0.00013 0.00035 2.16336 A15 2.10696 0.00004 0.00014 0.00032 0.00046 2.10742 A16 1.94449 -0.00003 -0.00010 0.00025 0.00015 1.94464 A17 1.92760 -0.00026 0.00032 -0.00148 -0.00116 1.92644 D1 -1.03863 -0.00003 -0.00034 -0.00219 -0.00253 -1.04116 D2 -3.11499 -0.00004 -0.00031 -0.00230 -0.00260 -3.11760 D3 1.03924 -0.00007 -0.00047 -0.00300 -0.00347 1.03577 D4 0.99657 0.00004 -0.00026 -0.00089 -0.00115 0.99541 D5 -1.07979 0.00004 -0.00023 -0.00100 -0.00123 -1.08102 D6 3.07444 0.00001 -0.00039 -0.00171 -0.00210 3.07234 D7 3.07977 0.00002 -0.00051 -0.00074 -0.00124 3.07852 D8 1.00341 0.00001 -0.00048 -0.00084 -0.00132 1.00209 D9 -1.12554 -0.00002 -0.00064 -0.00155 -0.00219 -1.12773 D10 0.91260 0.00001 0.00103 -0.00269 -0.00165 0.91094 D11 -1.19931 -0.00001 0.00125 -0.00297 -0.00172 -1.20103 D12 2.91831 -0.00003 0.00134 -0.00310 -0.00176 2.91655 D13 -2.91852 0.00014 0.00171 0.00879 0.01051 -2.90801 D14 -0.71199 0.00008 0.00161 0.00742 0.00902 -0.70297 D15 1.38740 0.00014 0.00144 0.00820 0.00964 1.39704 D16 -0.98801 0.00001 0.00035 0.00184 0.00219 -0.98582 D17 2.15817 0.00001 0.00043 0.00104 0.00147 2.15965 D18 1.08128 -0.00002 0.00033 0.00123 0.00156 1.08283 D19 -2.05572 -0.00001 0.00041 0.00043 0.00084 -2.05488 D20 -3.12505 0.00002 0.00022 0.00154 0.00176 -3.12330 D21 0.02113 0.00002 0.00030 0.00074 0.00104 0.02217 Item Value Threshold Converged? Maximum Force 0.000446 0.000002 NO RMS Force 0.000089 0.000001 NO Maximum Displacement 0.008472 0.000006 NO RMS Displacement 0.002410 0.000004 NO Predicted change in Energy=-2.379036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476164 -0.504482 0.518526 2 1 0 0.073420 -1.516662 0.502508 3 6 0 -0.078339 0.360779 -0.598738 4 1 0 0.181722 -0.111334 -1.549093 5 1 0 0.364674 1.357342 -0.565647 6 6 0 -1.578917 0.467801 -0.508064 7 1 0 -2.123838 -0.497090 -0.515187 8 8 0 -2.172643 1.506118 -0.436310 9 8 0 1.926868 -0.649918 0.323159 10 8 0 2.194413 -1.369104 -0.723572 11 8 0 0.294207 0.003857 1.775405 12 1 0 0.442269 0.952693 1.777012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089480 0.000000 3 C 1.518034 2.181870 0.000000 4 H 2.125161 2.489125 1.092565 0.000000 5 H 2.157371 3.079884 1.091097 1.776977 0.000000 6 C 2.494510 2.773007 1.507120 2.125792 2.138258 7 H 2.797969 2.627390 2.219682 2.556047 3.103894 8 O 3.459827 3.881157 2.392550 3.065530 2.544964 9 O 1.471008 2.053943 2.427397 2.615519 2.694350 10 O 2.289707 2.454314 2.858930 2.512846 3.287308 11 O 1.367941 1.995242 2.429555 3.328395 2.705072 12 H 1.925694 2.803235 2.503114 3.501859 2.378616 6 7 8 9 10 6 C 0.000000 7 H 1.108153 0.000000 8 O 1.198233 2.005354 0.000000 9 O 3.772368 4.139373 4.693749 0.000000 10 O 4.202224 4.410344 5.236469 1.297865 0.000000 11 O 2.989660 3.368190 3.637832 2.280794 3.426469 12 H 3.088994 3.733759 3.470280 2.624136 3.835841 11 12 11 O 0.000000 12 H 0.960320 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 0.527280 0.376007 0.307158 2 1 0 0.659339 0.238899 1.379878 3 6 0 -0.475757 -0.597290 -0.285326 4 1 0 -0.111439 -1.610073 -0.097602 5 1 0 -0.563591 -0.446680 -1.362403 6 6 0 -1.828132 -0.443518 0.361857 7 1 0 -1.841983 -0.560817 1.463698 8 8 0 -2.837132 -0.214704 -0.242564 9 8 0 1.844747 0.115075 -0.292890 10 8 0 2.324980 -1.026276 0.095890 11 8 0 0.242431 1.694652 0.080662 12 1 0 -0.082884 1.817503 -0.814487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5268824 1.5142159 1.2650008 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1632589420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1583257251 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000069 0.000004 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102308421 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189604 -0.000043745 -0.000192597 2 1 0.000039234 0.000063090 -0.000042149 3 6 -0.000007823 0.000048045 0.000052065 4 1 0.000002939 0.000003495 0.000048823 5 1 -0.000031333 -0.000063123 0.000003006 6 6 0.000056720 -0.000116320 0.000071511 7 1 0.000023274 0.000129054 -0.000025992 8 8 0.000052672 -0.000064601 -0.000029499 9 8 0.000005208 0.000174451 0.000307715 10 8 0.000038596 -0.000209478 -0.000308165 11 8 0.000143478 0.000160934 0.000132391 12 1 -0.000133361 -0.000081802 -0.000017108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308165 RMS 0.000117442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372213 RMS 0.000076529 Search for a local minimum. Step number 8 out of a maximum of 59 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 5 4 6 7 8 DE= -3.11D-06 DEPred=-2.38D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.2613D-01 5.6691D-02 Trust test= 1.31D+00 RLast= 1.89D-02 DXMaxT set to 7.50D-02 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00382 0.00514 0.00549 0.00713 0.04160 Eigenvalues --- 0.05006 0.05538 0.05693 0.06270 0.09153 Eigenvalues --- 0.09896 0.12761 0.16094 0.17410 0.19674 Eigenvalues --- 0.20369 0.22067 0.22433 0.28215 0.30301 Eigenvalues --- 0.31738 0.33201 0.33918 0.34393 0.35844 Eigenvalues --- 0.37587 0.52261 0.53058 0.62322 1.01235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.31446556D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40227 -0.35604 -0.04624 Iteration 1 RMS(Cart)= 0.00206070 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 -0.00007 0.00017 -0.00016 0.00001 2.05883 R2 2.86867 -0.00016 0.00029 -0.00047 -0.00019 2.86848 R3 2.77980 0.00005 -0.00051 -0.00003 -0.00054 2.77926 R4 2.58503 0.00013 -0.00008 0.00042 0.00034 2.58537 R5 2.06465 -0.00004 0.00010 -0.00010 0.00000 2.06464 R6 2.06188 -0.00007 0.00014 -0.00019 -0.00005 2.06182 R7 2.84804 -0.00013 0.00024 -0.00036 -0.00012 2.84792 R8 2.09411 -0.00012 0.00023 -0.00034 -0.00011 2.09400 R9 2.26433 -0.00008 0.00006 -0.00009 -0.00002 2.26431 R10 2.45261 0.00037 0.00002 0.00058 0.00060 2.45321 R11 1.81474 -0.00010 0.00013 -0.00016 -0.00003 1.81471 A1 1.96459 0.00001 -0.00041 -0.00013 -0.00054 1.96405 A2 1.84498 -0.00003 0.00050 -0.00056 -0.00006 1.84492 A3 1.88555 0.00003 -0.00007 0.00071 0.00064 1.88619 A4 1.89530 -0.00002 0.00031 -0.00022 0.00010 1.89540 A5 1.99966 -0.00003 -0.00004 -0.00006 -0.00010 1.99956 A6 1.86497 0.00003 -0.00024 0.00023 -0.00001 1.86495 A7 1.88278 -0.00002 0.00006 -0.00016 -0.00010 1.88268 A8 1.92834 0.00000 0.00012 0.00006 0.00017 1.92851 A9 1.93894 0.00000 -0.00035 -0.00002 -0.00037 1.93857 A10 1.90119 0.00001 -0.00007 0.00003 -0.00003 1.90115 A11 1.89654 0.00001 -0.00021 0.00001 -0.00019 1.89634 A12 1.91514 0.00000 0.00044 0.00007 0.00051 1.91565 A13 2.01240 0.00007 -0.00043 0.00027 -0.00017 2.01223 A14 2.16336 -0.00005 0.00021 -0.00013 0.00008 2.16344 A15 2.10742 -0.00002 0.00023 -0.00014 0.00009 2.10751 A16 1.94464 -0.00009 0.00003 -0.00038 -0.00035 1.94429 A17 1.92644 0.00001 -0.00037 0.00047 0.00009 1.92653 D1 -1.04116 0.00002 -0.00111 -0.00011 -0.00123 -1.04238 D2 -3.11760 0.00002 -0.00114 -0.00009 -0.00122 -3.11882 D3 1.03577 0.00002 -0.00153 -0.00021 -0.00174 1.03403 D4 0.99541 -0.00002 -0.00054 -0.00101 -0.00155 0.99387 D5 -1.08102 -0.00002 -0.00056 -0.00099 -0.00155 -1.08257 D6 3.07234 -0.00002 -0.00096 -0.00111 -0.00206 3.07028 D7 3.07852 -0.00001 -0.00065 -0.00092 -0.00157 3.07696 D8 1.00209 0.00000 -0.00067 -0.00089 -0.00156 1.00052 D9 -1.12773 0.00000 -0.00107 -0.00101 -0.00208 -1.12982 D10 0.91094 -0.00001 -0.00037 0.00060 0.00023 0.91117 D11 -1.20103 0.00000 -0.00033 0.00118 0.00085 -1.20019 D12 2.91655 0.00002 -0.00032 0.00124 0.00092 2.91747 D13 -2.90801 0.00006 0.00472 0.00490 0.00962 -2.89839 D14 -0.70297 0.00008 0.00410 0.00525 0.00935 -0.69362 D15 1.39704 0.00006 0.00429 0.00510 0.00939 1.40643 D16 -0.98582 -0.00001 0.00098 -0.00030 0.00069 -0.98513 D17 2.15965 0.00002 0.00072 0.00019 0.00091 2.16056 D18 1.08283 -0.00003 0.00072 -0.00050 0.00022 1.08305 D19 -2.05488 0.00001 0.00046 -0.00001 0.00045 -2.05444 D20 -3.12330 -0.00001 0.00077 -0.00041 0.00036 -3.12293 D21 0.02217 0.00002 0.00050 0.00008 0.00059 0.02276 Item Value Threshold Converged? Maximum Force 0.000372 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.009503 0.000006 NO RMS Displacement 0.002059 0.000004 NO Predicted change in Energy=-1.212314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476777 -0.504394 0.518732 2 1 0 0.072793 -1.516080 0.502422 3 6 0 -0.077542 0.361360 -0.598106 4 1 0 0.182701 -0.110362 -1.548603 5 1 0 0.365349 1.357934 -0.564616 6 6 0 -1.578132 0.467412 -0.507554 7 1 0 -2.122246 -0.497867 -0.514766 8 8 0 -2.172619 1.505296 -0.436034 9 8 0 1.926895 -0.651542 0.322446 10 8 0 2.192516 -1.370516 -0.725313 11 8 0 0.296266 0.004430 1.775819 12 1 0 0.437240 0.954328 1.775574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089486 0.000000 3 C 1.517935 2.181409 0.000000 4 H 2.124997 2.488941 1.092563 0.000000 5 H 2.157388 3.079630 1.091069 1.776931 0.000000 6 C 2.494057 2.771254 1.507056 2.125591 2.138551 7 H 2.796977 2.624809 2.219467 2.555730 3.103967 8 O 3.459730 3.879599 2.392531 3.065239 2.545492 9 O 1.470722 2.053659 2.427170 2.614558 2.695051 10 O 2.289448 2.453925 2.858100 2.511005 3.287674 11 O 1.368121 1.995853 2.429537 3.328341 2.704512 12 H 1.925899 2.802973 2.500194 3.499787 2.375828 6 7 8 9 10 6 C 0.000000 7 H 1.108096 0.000000 8 O 1.198221 2.005343 0.000000 9 O 3.771760 4.137642 4.693960 0.000000 10 O 4.200379 4.407155 5.235301 1.298182 0.000000 11 O 2.990236 3.368721 3.638721 2.280690 3.426646 12 H 3.084070 3.729007 3.464988 2.628588 3.839314 11 12 11 O 0.000000 12 H 0.960302 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 0.527371 0.376275 0.306770 2 1 0 0.658435 0.238071 1.379477 3 6 0 -0.475528 -0.596364 -0.286774 4 1 0 -0.110843 -1.609280 -0.100500 5 1 0 -0.563797 -0.444421 -1.363600 6 6 0 -1.827330 -0.443896 0.361765 7 1 0 -1.839944 -0.562352 1.463439 8 8 0 -2.837060 -0.215163 -0.241441 9 8 0 1.844982 0.115223 -0.292207 10 8 0 2.323851 -1.027233 0.096066 11 8 0 0.243041 1.695245 0.080431 12 1 0 -0.089438 1.817319 -0.812170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5240958 1.5147916 1.2651903 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1735628982 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1686283970 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000044 0.000004 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102309842 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250052 0.000039064 -0.000123620 2 1 0.000058974 0.000042344 0.000023102 3 6 -0.000044120 0.000011157 0.000051023 4 1 0.000004630 0.000001309 0.000049533 5 1 -0.000041640 -0.000039314 0.000004598 6 6 0.000069562 -0.000069086 0.000017398 7 1 -0.000002467 0.000102266 -0.000018560 8 8 0.000027414 -0.000036429 -0.000006344 9 8 0.000167786 0.000024408 0.000072215 10 8 0.000000018 -0.000062526 -0.000066118 11 8 0.000067091 0.000094484 0.000003996 12 1 -0.000057196 -0.000107680 -0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250052 RMS 0.000072464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168646 RMS 0.000048361 Search for a local minimum. Step number 9 out of a maximum of 59 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 5 4 6 7 8 9 DE= -1.42D-06 DEPred=-1.21D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.2613D-01 5.1817D-02 Trust test= 1.17D+00 RLast= 1.73D-02 DXMaxT set to 7.50D-02 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00382 0.00496 0.00569 0.00596 0.04206 Eigenvalues --- 0.05017 0.05551 0.05662 0.06303 0.09140 Eigenvalues --- 0.10244 0.12791 0.16045 0.17725 0.19808 Eigenvalues --- 0.20342 0.21967 0.23126 0.27610 0.30088 Eigenvalues --- 0.31457 0.32884 0.33903 0.34331 0.35128 Eigenvalues --- 0.38596 0.52903 0.54469 0.57806 1.00265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.22325124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34115 -0.29615 -0.15752 0.11252 Iteration 1 RMS(Cart)= 0.00128135 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 -0.00006 -0.00013 -0.00002 -0.00014 2.05869 R2 2.86848 -0.00009 -0.00029 -0.00002 -0.00031 2.86817 R3 2.77926 0.00017 0.00007 0.00031 0.00038 2.77964 R4 2.58537 -0.00001 0.00007 -0.00002 0.00006 2.58543 R5 2.06464 -0.00004 -0.00009 0.00000 -0.00009 2.06455 R6 2.06182 -0.00005 -0.00012 -0.00002 -0.00013 2.06169 R7 2.84792 -0.00009 -0.00027 -0.00001 -0.00028 2.84765 R8 2.09400 -0.00009 -0.00021 -0.00005 -0.00026 2.09374 R9 2.26431 -0.00005 -0.00006 0.00007 0.00000 2.26431 R10 2.45321 0.00009 0.00038 -0.00010 0.00028 2.45349 R11 1.81471 -0.00011 -0.00013 -0.00005 -0.00019 1.81452 A1 1.96405 0.00004 -0.00004 0.00039 0.00036 1.96441 A2 1.84492 -0.00004 -0.00012 -0.00022 -0.00034 1.84458 A3 1.88619 -0.00001 0.00002 0.00003 0.00005 1.88624 A4 1.89540 0.00003 0.00010 0.00006 0.00016 1.89556 A5 1.99956 -0.00002 -0.00007 0.00000 -0.00007 1.99948 A6 1.86495 0.00000 0.00011 -0.00032 -0.00021 1.86474 A7 1.88268 -0.00004 -0.00010 -0.00006 -0.00016 1.88252 A8 1.92851 -0.00001 0.00000 -0.00004 -0.00004 1.92847 A9 1.93857 0.00007 -0.00006 0.00033 0.00028 1.93885 A10 1.90115 0.00002 0.00007 -0.00004 0.00003 1.90118 A11 1.89634 0.00000 -0.00002 0.00015 0.00013 1.89647 A12 1.91565 -0.00004 0.00011 -0.00034 -0.00023 1.91542 A13 2.01223 0.00007 0.00017 0.00021 0.00038 2.01261 A14 2.16344 -0.00004 -0.00012 -0.00005 -0.00017 2.16327 A15 2.10751 -0.00003 -0.00005 -0.00016 -0.00021 2.10730 A16 1.94429 -0.00004 -0.00004 -0.00040 -0.00044 1.94386 A17 1.92653 0.00000 -0.00025 0.00028 0.00004 1.92657 D1 -1.04238 0.00000 -0.00029 0.00042 0.00013 -1.04226 D2 -3.11882 0.00000 -0.00032 0.00053 0.00021 -3.11861 D3 1.03403 0.00002 -0.00042 0.00077 0.00035 1.03437 D4 0.99387 -0.00001 -0.00040 0.00042 0.00002 0.99389 D5 -1.08257 0.00000 -0.00042 0.00053 0.00011 -1.08247 D6 3.07028 0.00001 -0.00052 0.00076 0.00024 3.07052 D7 3.07696 -0.00001 -0.00023 0.00005 -0.00018 3.07678 D8 1.00052 0.00000 -0.00026 0.00016 -0.00010 1.00043 D9 -1.12982 0.00001 -0.00036 0.00040 0.00004 -1.12978 D10 0.91117 0.00001 -0.00072 -0.00135 -0.00207 0.90910 D11 -1.20019 -0.00003 -0.00067 -0.00172 -0.00239 -1.20257 D12 2.91747 -0.00002 -0.00071 -0.00156 -0.00226 2.91521 D13 -2.89839 0.00000 0.00255 0.00144 0.00399 -2.89440 D14 -0.69362 0.00003 0.00246 0.00199 0.00445 -0.68917 D15 1.40643 0.00005 0.00262 0.00184 0.00446 1.41090 D16 -0.98513 -0.00001 0.00009 -0.00128 -0.00119 -0.98632 D17 2.16056 0.00000 0.00007 -0.00102 -0.00095 2.15961 D18 1.08305 -0.00001 -0.00009 -0.00106 -0.00114 1.08191 D19 -2.05444 0.00000 -0.00010 -0.00080 -0.00090 -2.05534 D20 -3.12293 -0.00002 0.00005 -0.00121 -0.00116 -3.12410 D21 0.02276 0.00000 0.00004 -0.00096 -0.00092 0.02184 Item Value Threshold Converged? Maximum Force 0.000169 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.005965 0.000006 NO RMS Displacement 0.001281 0.000004 NO Predicted change in Energy=-3.506501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477262 -0.504304 0.518411 2 1 0 0.073876 -1.516152 0.502300 3 6 0 -0.077570 0.361389 -0.597998 4 1 0 0.182572 -0.110223 -1.548520 5 1 0 0.365126 1.357971 -0.564504 6 6 0 -1.577990 0.467512 -0.507134 7 1 0 -2.122523 -0.497365 -0.515442 8 8 0 -2.172177 1.505490 -0.434502 9 8 0 1.927575 -0.651172 0.321842 10 8 0 2.192617 -1.372473 -0.724649 11 8 0 0.297149 0.004469 1.775608 12 1 0 0.434083 0.954858 1.774587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089410 0.000000 3 C 1.517773 2.181456 0.000000 4 H 2.124699 2.488838 1.092513 0.000000 5 H 2.157162 3.079526 1.090999 1.776854 0.000000 6 C 2.494039 2.771739 1.506910 2.125521 2.138203 7 H 2.797818 2.626385 2.219484 2.555503 3.103721 8 O 3.459313 3.879777 2.392295 3.065356 2.544911 9 O 1.470923 2.053522 2.427343 2.614559 2.695090 10 O 2.289401 2.452572 2.859383 2.512433 3.289482 11 O 1.368151 1.995859 2.429365 3.328080 2.704203 12 H 1.925876 2.802562 2.498631 3.498671 2.374574 6 7 8 9 10 6 C 0.000000 7 H 1.107959 0.000000 8 O 1.198221 2.005105 0.000000 9 O 3.771954 4.138598 4.693742 0.000000 10 O 4.201230 4.407949 5.236247 1.298333 0.000000 11 O 2.990229 3.369802 3.638025 2.280699 3.426376 12 H 3.080941 3.726852 3.460616 2.630649 3.841236 11 12 11 O 0.000000 12 H 0.960204 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 0.527268 0.375788 0.306571 2 1 0 0.659212 0.237088 1.379030 3 6 0 -0.475763 -0.596405 -0.287065 4 1 0 -0.110805 -1.609313 -0.101575 5 1 0 -0.564471 -0.443780 -1.363687 6 6 0 -1.827351 -0.444553 0.361725 7 1 0 -1.840366 -0.564751 1.463067 8 8 0 -2.836965 -0.214698 -0.241250 9 8 0 1.844869 0.115372 -0.293201 10 8 0 2.324970 -1.026197 0.096660 11 8 0 0.242783 1.694889 0.081011 12 1 0 -0.093749 1.816846 -0.809980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5269226 1.5144379 1.2651292 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1712459768 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1663112479 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000034 -0.000095 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310333 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127929 0.000036878 0.000050049 2 1 0.000034348 0.000006340 -0.000003402 3 6 0.000017662 -0.000015765 0.000010121 4 1 0.000003714 -0.000003700 0.000009958 5 1 -0.000007177 -0.000000132 0.000002518 6 6 0.000010643 -0.000038488 -0.000007897 7 1 -0.000008289 0.000024181 -0.000008130 8 8 0.000013978 0.000009440 0.000010953 9 8 0.000079555 -0.000048851 -0.000091988 10 8 -0.000001006 0.000025639 0.000034772 11 8 -0.000000324 0.000028807 -0.000015130 12 1 -0.000015175 -0.000024348 0.000008178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127929 RMS 0.000035779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087595 RMS 0.000022540 Search for a local minimum. Step number 10 out of a maximum of 59 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 5 4 6 7 8 9 10 DE= -4.91D-07 DEPred=-3.51D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.90D-03 DXMaxT set to 7.50D-02 ITU= 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00370 0.00422 0.00553 0.00628 0.04224 Eigenvalues --- 0.04983 0.05555 0.05585 0.06353 0.09148 Eigenvalues --- 0.09961 0.12655 0.15465 0.17982 0.19797 Eigenvalues --- 0.20708 0.21920 0.23004 0.27258 0.29812 Eigenvalues --- 0.31279 0.32682 0.33904 0.34328 0.34940 Eigenvalues --- 0.37106 0.52886 0.53414 0.62371 0.99903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.86721274D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23573 -0.11084 -0.23586 0.09173 0.01924 Iteration 1 RMS(Cart)= 0.00085509 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 -0.00002 -0.00009 0.00000 -0.00009 2.05860 R2 2.86817 -0.00004 -0.00019 -0.00002 -0.00021 2.86796 R3 2.77964 0.00009 0.00018 0.00020 0.00037 2.78002 R4 2.58543 0.00000 0.00008 -0.00009 -0.00001 2.58542 R5 2.06455 -0.00001 -0.00005 0.00002 -0.00003 2.06452 R6 2.06169 0.00000 -0.00008 0.00005 -0.00003 2.06166 R7 2.84765 -0.00002 -0.00016 0.00005 -0.00011 2.84753 R8 2.09374 -0.00002 -0.00015 0.00004 -0.00011 2.09363 R9 2.26431 0.00000 -0.00002 0.00004 0.00002 2.26433 R10 2.45349 -0.00004 0.00015 -0.00012 0.00002 2.45352 R11 1.81452 -0.00003 -0.00009 0.00001 -0.00008 1.81444 A1 1.96441 0.00002 0.00014 0.00010 0.00024 1.96465 A2 1.84458 -0.00001 -0.00023 -0.00008 -0.00032 1.84426 A3 1.88624 -0.00001 0.00010 0.00000 0.00010 1.88634 A4 1.89556 -0.00005 -0.00003 -0.00024 -0.00027 1.89529 A5 1.99948 0.00000 -0.00002 0.00006 0.00004 1.99952 A6 1.86474 0.00004 0.00002 0.00015 0.00018 1.86492 A7 1.88252 -0.00001 -0.00007 0.00005 -0.00003 1.88249 A8 1.92847 -0.00001 -0.00002 -0.00010 -0.00013 1.92834 A9 1.93885 0.00003 0.00012 0.00006 0.00019 1.93903 A10 1.90118 0.00001 0.00003 0.00000 0.00003 1.90121 A11 1.89647 0.00000 0.00007 0.00008 0.00015 1.89662 A12 1.91542 -0.00002 -0.00012 -0.00008 -0.00020 1.91522 A13 2.01261 0.00004 0.00020 0.00011 0.00031 2.01292 A14 2.16327 -0.00004 -0.00010 -0.00014 -0.00024 2.16303 A15 2.10730 0.00000 -0.00011 0.00004 -0.00007 2.10723 A16 1.94386 0.00002 -0.00015 0.00008 -0.00008 1.94378 A17 1.92657 0.00002 0.00011 -0.00006 0.00005 1.92662 D1 -1.04226 0.00001 0.00020 0.00035 0.00055 -1.04171 D2 -3.11861 0.00001 0.00022 0.00038 0.00060 -3.11801 D3 1.03437 0.00002 0.00031 0.00051 0.00082 1.03519 D4 0.99389 -0.00002 -0.00003 0.00016 0.00013 0.99402 D5 -1.08247 -0.00002 0.00000 0.00019 0.00018 -1.08228 D6 3.07052 -0.00001 0.00008 0.00032 0.00040 3.07092 D7 3.07678 0.00000 -0.00004 0.00022 0.00018 3.07696 D8 1.00043 0.00000 -0.00001 0.00025 0.00024 1.00066 D9 -1.12978 0.00001 0.00007 0.00038 0.00045 -1.12932 D10 0.90910 0.00000 -0.00040 0.00004 -0.00036 0.90874 D11 -1.20257 0.00000 -0.00042 0.00009 -0.00033 -1.20290 D12 2.91521 0.00001 -0.00038 0.00007 -0.00032 2.91489 D13 -2.89440 0.00000 0.00077 0.00079 0.00156 -2.89284 D14 -0.68917 0.00002 0.00102 0.00096 0.00198 -0.68719 D15 1.41090 -0.00001 0.00098 0.00081 0.00179 1.41269 D16 -0.98632 -0.00001 -0.00048 -0.00116 -0.00164 -0.98796 D17 2.15961 -0.00001 -0.00032 -0.00136 -0.00168 2.15793 D18 1.08191 0.00000 -0.00045 -0.00102 -0.00147 1.08044 D19 -2.05534 0.00000 -0.00030 -0.00121 -0.00151 -2.05685 D20 -3.12410 0.00000 -0.00045 -0.00101 -0.00146 -3.12556 D21 0.02184 -0.00001 -0.00029 -0.00121 -0.00150 0.02034 Item Value Threshold Converged? Maximum Force 0.000088 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.003365 0.000006 NO RMS Displacement 0.000855 0.000004 NO Predicted change in Energy=-1.142732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477401 -0.504320 0.518480 2 1 0 0.074613 -1.516360 0.502565 3 6 0 -0.077562 0.361010 -0.597993 4 1 0 0.182474 -0.110854 -1.548400 5 1 0 0.365226 1.357543 -0.564734 6 6 0 -1.577879 0.467584 -0.506965 7 1 0 -2.123049 -0.496857 -0.516451 8 8 0 -2.171426 1.505845 -0.432979 9 8 0 1.927893 -0.650850 0.321502 10 8 0 2.192740 -1.372598 -0.724746 11 8 0 0.297267 0.004621 1.775601 12 1 0 0.432303 0.955237 1.774120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089365 0.000000 3 C 1.517660 2.181490 0.000000 4 H 2.124569 2.488682 1.092497 0.000000 5 H 2.156959 3.079432 1.090984 1.776848 0.000000 6 C 2.494055 2.772348 1.506850 2.125564 2.137995 7 H 2.798836 2.628212 2.219595 2.555260 3.103650 8 O 3.458660 3.879905 2.392101 3.065735 2.544397 9 O 1.471122 2.053421 2.427175 2.614310 2.694622 10 O 2.289521 2.452227 2.859324 2.512285 3.289237 11 O 1.368146 1.995891 2.429292 3.327987 2.704106 12 H 1.925869 2.802424 2.497997 3.498301 2.374150 6 7 8 9 10 6 C 0.000000 7 H 1.107902 0.000000 8 O 1.198232 2.005025 0.000000 9 O 3.771961 4.139567 4.693080 0.000000 10 O 4.201341 4.408667 5.236078 1.298344 0.000000 11 O 2.990086 3.370893 3.636750 2.281006 3.426556 12 H 3.079283 3.726274 3.457436 2.631806 3.842172 11 12 11 O 0.000000 12 H 0.960160 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 0.527116 0.375842 0.306701 2 1 0 0.659782 0.237156 1.379026 3 6 0 -0.475503 -0.596745 -0.286698 4 1 0 -0.110108 -1.609461 -0.101113 5 1 0 -0.564226 -0.444212 -1.363317 6 6 0 -1.827240 -0.445310 0.361738 7 1 0 -1.841045 -0.566793 1.462873 8 8 0 -2.836416 -0.214384 -0.241583 9 8 0 1.844754 0.115673 -0.293583 10 8 0 2.325377 -1.025588 0.096573 11 8 0 0.242006 1.694819 0.081234 12 1 0 -0.096410 1.816434 -0.809042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5274007 1.5146061 1.2652825 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1766317193 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1716969204 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000000 -0.000107 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310483 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051271 0.000010474 0.000072693 2 1 0.000006350 -0.000010703 -0.000005390 3 6 0.000011564 -0.000006859 -0.000029278 4 1 0.000003628 -0.000004884 0.000003810 5 1 0.000002714 0.000009196 0.000001386 6 6 -0.000004927 -0.000001729 -0.000006377 7 1 -0.000003833 -0.000005992 -0.000005645 8 8 -0.000006113 0.000016457 0.000014211 9 8 0.000043621 -0.000042613 -0.000076004 10 8 -0.000011232 0.000041653 0.000060624 11 8 0.000007222 -0.000021419 -0.000040415 12 1 0.000002278 0.000016418 0.000010385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076004 RMS 0.000027693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074649 RMS 0.000014596 Search for a local minimum. Step number 11 out of a maximum of 59 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 5 4 6 7 8 9 10 11 DE= -1.50D-07 DEPred=-1.14D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.19D-03 DXMaxT set to 7.50D-02 ITU= 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00257 0.00393 0.00561 0.00637 0.04045 Eigenvalues --- 0.04995 0.05405 0.05568 0.06408 0.09134 Eigenvalues --- 0.10130 0.12688 0.15729 0.18114 0.19816 Eigenvalues --- 0.20349 0.21952 0.23177 0.27526 0.30186 Eigenvalues --- 0.31744 0.32911 0.33913 0.34387 0.35344 Eigenvalues --- 0.36693 0.52697 0.54205 0.66379 1.02132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.95865144D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61490 -0.61940 -0.09784 0.12729 -0.02495 Iteration 1 RMS(Cart)= 0.00086439 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00001 -0.00005 0.00002 -0.00002 2.05858 R2 2.86796 0.00002 -0.00010 0.00007 -0.00003 2.86793 R3 2.78002 0.00003 0.00026 0.00005 0.00031 2.78033 R4 2.58542 -0.00003 -0.00005 -0.00005 -0.00010 2.58532 R5 2.06452 0.00000 -0.00001 -0.00002 -0.00003 2.06449 R6 2.06166 0.00001 -0.00001 0.00001 0.00001 2.06167 R7 2.84753 0.00002 -0.00005 0.00003 -0.00001 2.84752 R8 2.09363 0.00001 -0.00004 0.00000 -0.00004 2.09359 R9 2.26433 0.00002 0.00002 0.00001 0.00002 2.26435 R10 2.45352 -0.00007 -0.00004 -0.00007 -0.00011 2.45340 R11 1.81444 0.00002 -0.00004 0.00004 -0.00001 1.81443 A1 1.96465 0.00000 0.00018 0.00000 0.00018 1.96483 A2 1.84426 0.00000 -0.00016 -0.00002 -0.00018 1.84408 A3 1.88634 0.00000 -0.00001 0.00015 0.00013 1.88647 A4 1.89529 -0.00002 -0.00016 -0.00006 -0.00022 1.89507 A5 1.99952 0.00001 0.00003 0.00002 0.00005 1.99957 A6 1.86492 0.00000 0.00010 -0.00009 0.00001 1.86493 A7 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A8 1.92834 0.00000 -0.00009 -0.00006 -0.00016 1.92818 A9 1.93903 0.00000 0.00013 -0.00006 0.00007 1.93911 A10 1.90121 0.00000 0.00002 0.00004 0.00006 1.90127 A11 1.89662 0.00000 0.00010 0.00010 0.00019 1.89681 A12 1.91522 0.00000 -0.00015 -0.00001 -0.00016 1.91506 A13 2.01292 0.00000 0.00019 -0.00004 0.00015 2.01307 A14 2.16303 0.00000 -0.00014 0.00003 -0.00012 2.16292 A15 2.10723 0.00000 -0.00004 0.00001 -0.00003 2.10720 A16 1.94378 0.00001 -0.00001 0.00000 0.00000 1.94378 A17 1.92662 0.00002 -0.00001 0.00014 0.00013 1.92675 D1 -1.04171 0.00000 0.00040 0.00016 0.00056 -1.04115 D2 -3.11801 0.00000 0.00043 0.00014 0.00057 -3.11743 D3 1.03519 0.00001 0.00059 0.00024 0.00083 1.03603 D4 0.99402 0.00000 0.00021 0.00009 0.00030 0.99431 D5 -1.08228 0.00000 0.00024 0.00007 0.00031 -1.08197 D6 3.07092 0.00000 0.00040 0.00017 0.00057 3.07149 D7 3.07696 -0.00001 0.00024 -0.00006 0.00018 3.07715 D8 1.00066 0.00000 0.00027 -0.00007 0.00020 1.00087 D9 -1.12932 0.00000 0.00044 0.00003 0.00046 -1.12886 D10 0.90874 0.00000 -0.00028 -0.00023 -0.00051 0.90822 D11 -1.20290 0.00000 -0.00032 -0.00019 -0.00051 -1.20341 D12 2.91489 0.00000 -0.00032 -0.00012 -0.00044 2.91445 D13 -2.89284 0.00000 0.00022 0.00042 0.00064 -2.89220 D14 -0.68719 0.00001 0.00047 0.00056 0.00102 -0.68616 D15 1.41269 -0.00001 0.00036 0.00043 0.00079 1.41347 D16 -0.98796 -0.00001 -0.00102 -0.00107 -0.00209 -0.99005 D17 2.15793 -0.00001 -0.00109 -0.00119 -0.00228 2.15566 D18 1.08044 0.00000 -0.00088 -0.00105 -0.00193 1.07851 D19 -2.05685 -0.00001 -0.00095 -0.00117 -0.00212 -2.05897 D20 -3.12556 0.00000 -0.00089 -0.00095 -0.00183 -3.12739 D21 0.02034 0.00000 -0.00096 -0.00107 -0.00202 0.01832 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.003856 0.000006 NO RMS Displacement 0.000864 0.000004 NO Predicted change in Energy=-5.146965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477441 -0.504326 0.518506 2 1 0 0.075163 -1.516558 0.502773 3 6 0 -0.077620 0.360660 -0.598163 4 1 0 0.182302 -0.111498 -1.548437 5 1 0 0.365299 1.357147 -0.565136 6 6 0 -1.577882 0.467673 -0.506869 7 1 0 -2.123566 -0.496434 -0.517916 8 8 0 -2.170890 1.506117 -0.430938 9 8 0 1.928118 -0.650442 0.321358 10 8 0 2.193050 -1.372755 -0.724404 11 8 0 0.297287 0.004829 1.775481 12 1 0 0.431297 0.955586 1.773745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089353 0.000000 3 C 1.517644 2.181594 0.000000 4 H 2.124541 2.488601 1.092480 0.000000 5 H 2.156835 3.079414 1.090987 1.776875 0.000000 6 C 2.494099 2.772924 1.506842 2.125687 2.137875 7 H 2.799905 2.629993 2.219673 2.554833 3.103617 8 O 3.457886 3.879837 2.392032 3.066430 2.544102 9 O 1.471286 2.053415 2.427104 2.614282 2.694196 10 O 2.289609 2.451956 2.859477 2.512550 3.289134 11 O 1.368093 1.995932 2.429271 3.327940 2.704048 12 H 1.925901 2.802445 2.497775 3.498222 2.374020 6 7 8 9 10 6 C 0.000000 7 H 1.107879 0.000000 8 O 1.198245 2.004998 0.000000 9 O 3.772026 4.140561 4.692394 0.000000 10 O 4.201717 4.409506 5.236220 1.298285 0.000000 11 O 2.989918 3.372160 3.635113 2.281110 3.426526 12 H 3.078321 3.726579 3.454719 2.632343 3.842615 11 12 11 O 0.000000 12 H 0.960156 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 0.526895 0.375725 0.306889 2 1 0 0.660161 0.236956 1.379117 3 6 0 -0.475277 -0.597339 -0.286442 4 1 0 -0.109434 -1.609863 -0.100788 5 1 0 -0.563936 -0.444804 -1.363069 6 6 0 -1.827216 -0.446278 0.361643 7 1 0 -1.841735 -0.569532 1.462548 8 8 0 -2.835915 -0.213656 -0.241850 9 8 0 1.844588 0.116106 -0.293917 10 8 0 2.326043 -1.024665 0.096448 11 8 0 0.241139 1.694533 0.081566 12 1 0 -0.098304 1.816041 -0.808329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5289821 1.5146702 1.2654212 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1818437965 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1769088390 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000005 -0.000116 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310561 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013718 0.000002940 0.000059094 2 1 -0.000007292 -0.000008593 -0.000004000 3 6 0.000006300 0.000006346 -0.000041785 4 1 0.000002815 -0.000006986 0.000000021 5 1 0.000006783 0.000007284 0.000001398 6 6 -0.000009045 0.000010719 0.000004819 7 1 -0.000000458 -0.000016195 -0.000005613 8 8 -0.000007730 0.000010890 0.000009956 9 8 -0.000003627 -0.000014665 -0.000028711 10 8 -0.000005109 0.000019142 0.000024711 11 8 -0.000002412 -0.000028261 -0.000022193 12 1 0.000006057 0.000017378 0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059094 RMS 0.000016918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031964 RMS 0.000010099 Search for a local minimum. Step number 12 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 DE= -7.89D-08 DEPred=-5.15D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.53D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00156 0.00388 0.00559 0.00585 0.04028 Eigenvalues --- 0.05001 0.05485 0.05711 0.06473 0.09094 Eigenvalues --- 0.10328 0.12753 0.16139 0.18043 0.19910 Eigenvalues --- 0.21248 0.22402 0.24050 0.27661 0.30699 Eigenvalues --- 0.31990 0.33294 0.33916 0.34391 0.35094 Eigenvalues --- 0.37922 0.52926 0.55862 0.59754 1.01135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.28565933D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.05075 -1.26585 0.07533 0.18591 -0.04613 Iteration 1 RMS(Cart)= 0.00091551 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 0.00001 0.00002 -0.00001 0.00001 2.05859 R2 2.86793 0.00003 0.00005 0.00006 0.00011 2.86804 R3 2.78033 -0.00001 0.00017 -0.00001 0.00016 2.78049 R4 2.58532 -0.00002 -0.00009 -0.00003 -0.00013 2.58520 R5 2.06449 0.00000 -0.00001 0.00000 -0.00002 2.06447 R6 2.06167 0.00001 0.00003 -0.00001 0.00002 2.06169 R7 2.84752 0.00002 0.00004 0.00000 0.00004 2.84756 R8 2.09359 0.00001 0.00001 0.00001 0.00002 2.09361 R9 2.26435 0.00001 0.00002 0.00000 0.00002 2.26437 R10 2.45340 -0.00003 -0.00014 0.00002 -0.00011 2.45329 R11 1.81443 0.00002 0.00004 -0.00002 0.00002 1.81445 A1 1.96483 -0.00001 0.00006 -0.00002 0.00004 1.96487 A2 1.84408 0.00001 -0.00008 0.00000 -0.00008 1.84399 A3 1.88647 0.00000 0.00014 -0.00007 0.00007 1.88654 A4 1.89507 -0.00001 -0.00019 0.00002 -0.00017 1.89490 A5 1.99957 0.00001 0.00005 0.00003 0.00008 1.99965 A6 1.86493 0.00000 0.00000 0.00005 0.00005 1.86498 A7 1.88249 0.00000 0.00002 -0.00003 -0.00001 1.88248 A8 1.92818 0.00000 -0.00012 -0.00003 -0.00015 1.92803 A9 1.93911 -0.00002 -0.00002 -0.00009 -0.00011 1.93899 A10 1.90127 0.00000 0.00005 0.00006 0.00011 1.90139 A11 1.89681 0.00001 0.00015 0.00007 0.00022 1.89703 A12 1.91506 0.00001 -0.00007 0.00003 -0.00004 1.91502 A13 2.01307 -0.00001 0.00003 -0.00003 0.00000 2.01307 A14 2.16292 0.00001 -0.00005 0.00003 -0.00002 2.16290 A15 2.10720 0.00000 0.00001 0.00000 0.00002 2.10721 A16 1.94378 0.00000 0.00006 -0.00003 0.00003 1.94380 A17 1.92675 0.00000 0.00012 -0.00005 0.00007 1.92682 D1 -1.04115 0.00000 0.00039 0.00007 0.00046 -1.04069 D2 -3.11743 0.00000 0.00039 0.00003 0.00041 -3.11702 D3 1.03603 0.00000 0.00057 0.00008 0.00065 1.03667 D4 0.99431 0.00000 0.00021 0.00006 0.00027 0.99458 D5 -1.08197 0.00000 0.00020 0.00002 0.00022 -1.08175 D6 3.07149 0.00000 0.00039 0.00007 0.00046 3.07195 D7 3.07715 0.00000 0.00011 0.00015 0.00026 3.07741 D8 1.00087 0.00000 0.00010 0.00011 0.00022 1.00108 D9 -1.12886 0.00000 0.00029 0.00016 0.00045 -1.12841 D10 0.90822 0.00000 -0.00016 0.00008 -0.00008 0.90814 D11 -1.20341 0.00001 -0.00009 0.00010 0.00001 -1.20340 D12 2.91445 0.00000 -0.00004 0.00002 -0.00002 2.91443 D13 -2.89220 0.00000 0.00022 0.00014 0.00036 -2.89184 D14 -0.68616 0.00000 0.00046 0.00007 0.00053 -0.68563 D15 1.41347 -0.00001 0.00025 0.00015 0.00040 1.41387 D16 -0.99005 0.00000 -0.00165 -0.00079 -0.00244 -0.99249 D17 2.15566 -0.00001 -0.00186 -0.00081 -0.00267 2.15299 D18 1.07851 -0.00001 -0.00154 -0.00084 -0.00238 1.07613 D19 -2.05897 -0.00001 -0.00175 -0.00086 -0.00262 -2.06158 D20 -3.12739 0.00000 -0.00143 -0.00071 -0.00214 -3.12953 D21 0.01832 0.00000 -0.00164 -0.00073 -0.00237 0.01594 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004544 0.000006 NO RMS Displacement 0.000916 0.000004 NO Predicted change in Energy=-2.816874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477433 -0.504276 0.518585 2 1 0 0.075398 -1.516614 0.503040 3 6 0 -0.077614 0.360365 -0.598434 4 1 0 0.182194 -0.112208 -1.548522 5 1 0 0.365487 1.356792 -0.565672 6 6 0 -1.577854 0.467714 -0.506793 7 1 0 -2.123874 -0.496191 -0.519690 8 8 0 -2.170473 1.506219 -0.428534 9 8 0 1.928209 -0.650204 0.321392 10 8 0 2.193233 -1.372709 -0.724141 11 8 0 0.297195 0.005134 1.775372 12 1 0 0.430666 0.955977 1.773395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089359 0.000000 3 C 1.517700 2.181676 0.000000 4 H 2.124574 2.488508 1.092472 0.000000 5 H 2.156785 3.079410 1.090999 1.776951 0.000000 6 C 2.494067 2.773187 1.506865 2.125860 2.137873 7 H 2.800871 2.631356 2.219700 2.554190 3.103640 8 O 3.456954 3.879341 2.392051 3.067365 2.544058 9 O 1.471371 2.053430 2.427067 2.614305 2.693885 10 O 2.289654 2.451920 2.859387 2.512518 3.288760 11 O 1.368027 1.995931 2.429326 3.327953 2.704095 12 H 1.925895 2.802449 2.497733 3.498270 2.374055 6 7 8 9 10 6 C 0.000000 7 H 1.107888 0.000000 8 O 1.198255 2.005025 0.000000 9 O 3.772017 4.141318 4.691668 0.000000 10 O 4.201844 4.409932 5.236177 1.298226 0.000000 11 O 2.989660 3.373457 3.633159 2.281169 3.426511 12 H 3.077631 3.727292 3.452128 2.632634 3.842799 11 12 11 O 0.000000 12 H 0.960167 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 0.526631 0.375629 0.307051 2 1 0 0.660192 0.236782 1.379238 3 6 0 -0.474949 -0.598095 -0.286338 4 1 0 -0.108559 -1.610381 -0.100518 5 1 0 -0.563464 -0.445573 -1.362991 6 6 0 -1.827091 -0.447413 0.361465 7 1 0 -1.842162 -0.572777 1.462134 8 8 0 -2.835342 -0.212756 -0.242010 9 8 0 1.844453 0.116726 -0.293988 10 8 0 2.326580 -1.023747 0.096223 11 8 0 0.240102 1.694227 0.081887 12 1 0 -0.099890 1.815627 -0.807825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5304871 1.5148537 1.2656212 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1898024784 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1848671620 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000011 -0.000126 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310612 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032603 -0.000011996 0.000009734 2 1 -0.000009079 -0.000002549 -0.000002659 3 6 -0.000003413 0.000014714 -0.000027623 4 1 0.000000931 -0.000004523 0.000003917 5 1 0.000003509 0.000000713 0.000001618 6 6 -0.000003680 0.000008985 0.000009901 7 1 0.000001994 -0.000007775 -0.000004227 8 8 -0.000000933 -0.000001425 0.000003738 9 8 -0.000026772 0.000013403 0.000018944 10 8 0.000002922 -0.000007473 -0.000011597 11 8 -0.000002337 -0.000009201 -0.000001269 12 1 0.000004256 0.000007126 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032603 RMS 0.000010989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024926 RMS 0.000006834 Search for a local minimum. Step number 13 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 DE= -5.06D-08 DEPred=-2.82D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 6.17D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00104 0.00391 0.00506 0.00597 0.04098 Eigenvalues --- 0.04999 0.05491 0.05819 0.06506 0.09043 Eigenvalues --- 0.10143 0.12699 0.15733 0.18209 0.19953 Eigenvalues --- 0.21420 0.22837 0.23799 0.27154 0.30482 Eigenvalues --- 0.31390 0.32729 0.33921 0.34382 0.35036 Eigenvalues --- 0.37890 0.53376 0.53857 0.63987 1.00391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.51712013D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.97653 -1.41227 0.30042 0.21486 -0.07954 Iteration 1 RMS(Cart)= 0.00064090 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00001 0.00002 0.00000 0.00002 2.05861 R2 2.86804 0.00002 0.00012 -0.00002 0.00010 2.86814 R3 2.78049 -0.00002 0.00000 -0.00004 -0.00003 2.78045 R4 2.58520 0.00000 -0.00007 0.00002 -0.00005 2.58515 R5 2.06447 0.00000 -0.00001 -0.00002 -0.00002 2.06445 R6 2.06169 0.00000 0.00001 0.00000 0.00001 2.06170 R7 2.84756 0.00000 0.00004 -0.00003 0.00001 2.84758 R8 2.09361 0.00001 0.00003 -0.00001 0.00002 2.09363 R9 2.26437 0.00000 0.00001 -0.00001 0.00000 2.26437 R10 2.45329 0.00001 -0.00004 0.00003 0.00000 2.45329 R11 1.81445 0.00001 0.00002 0.00000 0.00002 1.81447 A1 1.96487 -0.00001 -0.00004 0.00000 -0.00004 1.96483 A2 1.84399 0.00000 0.00002 0.00003 0.00004 1.84404 A3 1.88654 0.00000 0.00000 0.00004 0.00005 1.88659 A4 1.89490 0.00001 -0.00002 -0.00001 -0.00003 1.89487 A5 1.99965 0.00000 0.00005 -0.00005 0.00000 1.99965 A6 1.86498 -0.00001 0.00000 -0.00001 -0.00001 1.86497 A7 1.88248 0.00000 -0.00002 -0.00002 -0.00004 1.88244 A8 1.92803 0.00000 -0.00006 -0.00001 -0.00007 1.92796 A9 1.93899 -0.00002 -0.00015 -0.00006 -0.00021 1.93878 A10 1.90139 0.00000 0.00008 0.00004 0.00012 1.90151 A11 1.89703 0.00001 0.00012 0.00003 0.00015 1.89718 A12 1.91502 0.00001 0.00004 0.00002 0.00006 1.91508 A13 2.01307 -0.00001 -0.00008 0.00001 -0.00007 2.01300 A14 2.16290 0.00001 0.00005 -0.00002 0.00003 2.16293 A15 2.10721 0.00000 0.00002 0.00001 0.00003 2.10725 A16 1.94380 0.00000 0.00000 0.00003 0.00003 1.94383 A17 1.92682 0.00000 0.00001 0.00002 0.00003 1.92684 D1 -1.04069 0.00000 0.00014 0.00002 0.00016 -1.04053 D2 -3.11702 0.00000 0.00009 -0.00001 0.00008 -3.11694 D3 1.03667 0.00000 0.00019 0.00001 0.00020 1.03687 D4 0.99458 0.00000 0.00012 0.00005 0.00017 0.99475 D5 -1.08175 0.00000 0.00007 0.00002 0.00009 -1.08166 D6 3.07195 0.00000 0.00016 0.00004 0.00021 3.07216 D7 3.07741 0.00000 0.00013 0.00000 0.00014 3.07755 D8 1.00108 0.00000 0.00008 -0.00003 0.00005 1.00113 D9 -1.12841 0.00000 0.00018 -0.00001 0.00017 -1.12824 D10 0.90814 0.00000 0.00003 -0.00009 -0.00006 0.90808 D11 -1.20340 0.00000 0.00009 -0.00010 -0.00002 -1.20342 D12 2.91443 0.00000 0.00004 -0.00003 0.00001 2.91444 D13 -2.89184 0.00000 0.00018 -0.00003 0.00015 -2.89169 D14 -0.68563 0.00000 0.00016 -0.00003 0.00013 -0.68550 D15 1.41387 0.00000 0.00016 -0.00007 0.00008 1.41396 D16 -0.99249 0.00000 -0.00134 -0.00034 -0.00168 -0.99417 D17 2.15299 0.00000 -0.00146 -0.00036 -0.00182 2.15116 D18 1.07613 -0.00001 -0.00138 -0.00038 -0.00176 1.07437 D19 -2.06158 -0.00001 -0.00150 -0.00041 -0.00191 -2.06349 D20 -3.12953 0.00000 -0.00119 -0.00030 -0.00149 -3.13102 D21 0.01594 0.00000 -0.00131 -0.00033 -0.00163 0.01431 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003359 0.000006 NO RMS Displacement 0.000641 0.000004 NO Predicted change in Energy=-1.001260D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477403 -0.504209 0.518591 2 1 0 0.075340 -1.516549 0.503148 3 6 0 -0.077583 0.360276 -0.598654 4 1 0 0.182167 -0.112573 -1.548610 5 1 0 0.365620 1.356667 -0.566014 6 6 0 -1.577808 0.467682 -0.506722 7 1 0 -2.123894 -0.496180 -0.520973 8 8 0 -2.170314 1.506123 -0.426756 9 8 0 1.928176 -0.650132 0.321501 10 8 0 2.193308 -1.372809 -0.723882 11 8 0 0.297106 0.005418 1.775253 12 1 0 0.430478 0.956285 1.773119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089369 0.000000 3 C 1.517755 2.181702 0.000000 4 H 2.124585 2.488427 1.092461 0.000000 5 H 2.156785 3.079406 1.091004 1.777024 0.000000 6 C 2.493939 2.773068 1.506872 2.125968 2.137925 7 H 2.801340 2.631845 2.219672 2.553646 3.103668 8 O 3.456229 3.878688 2.392078 3.068044 2.544148 9 O 1.471353 2.053454 2.427071 2.614350 2.693790 10 O 2.289659 2.451949 2.859408 2.512581 3.288679 11 O 1.368001 1.995950 2.429352 3.327942 2.704089 12 H 1.925899 2.802473 2.497731 3.498284 2.374037 6 7 8 9 10 6 C 0.000000 7 H 1.107901 0.000000 8 O 1.198255 2.005056 0.000000 9 O 3.771920 4.141586 4.691155 0.000000 10 O 4.201891 4.409976 5.236194 1.298223 0.000000 11 O 2.989381 3.374241 3.631683 2.281125 3.426481 12 H 3.077274 3.727913 3.450491 2.632654 3.842820 11 12 11 O 0.000000 12 H 0.960177 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 0.526417 0.375478 0.307124 2 1 0 0.659973 0.236482 1.379303 3 6 0 -0.474737 -0.598639 -0.286480 4 1 0 -0.107947 -1.610766 -0.100645 5 1 0 -0.563171 -0.445978 -1.363124 6 6 0 -1.826934 -0.448253 0.361295 7 1 0 -1.842203 -0.575257 1.461786 8 8 0 -2.834952 -0.212064 -0.241971 9 8 0 1.844341 0.117249 -0.293935 10 8 0 2.326998 -1.023060 0.096091 11 8 0 0.239321 1.693957 0.082139 12 1 0 -0.100792 1.815346 -0.807540 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5318515 1.5149934 1.2657807 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1970203149 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1920846258 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000007 -0.000094 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310633 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025121 -0.000005140 -0.000012820 2 1 -0.000003140 0.000002015 0.000000853 3 6 -0.000004577 0.000006119 -0.000008751 4 1 0.000000395 -0.000000768 0.000001289 5 1 -0.000000292 -0.000002462 0.000001257 6 6 0.000001003 0.000002738 0.000004171 7 1 0.000000991 0.000001178 -0.000001332 8 8 0.000000126 -0.000002668 0.000001046 9 8 -0.000018408 0.000010507 0.000019086 10 8 0.000001809 -0.000009131 -0.000013940 11 8 -0.000003933 0.000001013 0.000011249 12 1 0.000000905 -0.000003403 -0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025121 RMS 0.000007948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017049 RMS 0.000004165 Search for a local minimum. Step number 14 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 DE= -2.08D-08 DEPred=-1.00D-08 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.26D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00092 0.00394 0.00487 0.00586 0.04070 Eigenvalues --- 0.04957 0.05381 0.05556 0.06539 0.08852 Eigenvalues --- 0.09926 0.12652 0.15124 0.18473 0.19354 Eigenvalues --- 0.19921 0.22080 0.23153 0.27332 0.29928 Eigenvalues --- 0.31497 0.32760 0.33932 0.34427 0.35197 Eigenvalues --- 0.37055 0.52678 0.54653 0.66311 1.01856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.50877518D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.44160 -0.45824 -0.19917 0.29041 -0.07460 Iteration 1 RMS(Cart)= 0.00018854 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05861 0.00000 0.00001 -0.00001 0.00000 2.05861 R2 2.86814 0.00000 0.00003 0.00001 0.00004 2.86818 R3 2.78045 -0.00002 -0.00006 -0.00002 -0.00008 2.78037 R4 2.58515 0.00001 0.00000 0.00002 0.00002 2.58517 R5 2.06445 0.00000 0.00000 0.00000 -0.00001 2.06445 R6 2.06170 0.00000 0.00000 -0.00001 -0.00001 2.06169 R7 2.84758 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00001 -0.00001 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45329 0.00002 0.00003 0.00000 0.00003 2.45332 R11 1.81447 0.00000 0.00000 -0.00001 0.00000 1.81447 A1 1.96483 0.00000 -0.00004 0.00000 -0.00004 1.96479 A2 1.84404 0.00000 0.00004 0.00000 0.00003 1.84407 A3 1.88659 0.00000 0.00000 -0.00003 -0.00003 1.88656 A4 1.89487 0.00000 0.00002 0.00002 0.00004 1.89491 A5 1.99965 0.00000 -0.00001 0.00001 0.00000 1.99964 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88244 0.00000 -0.00002 0.00001 -0.00001 1.88243 A8 1.92796 0.00000 0.00000 -0.00001 -0.00002 1.92794 A9 1.93878 -0.00001 -0.00009 0.00000 -0.00009 1.93869 A10 1.90151 0.00000 0.00004 0.00000 0.00005 1.90156 A11 1.89718 0.00000 0.00003 0.00002 0.00005 1.89723 A12 1.91508 0.00000 0.00005 -0.00002 0.00002 1.91510 A13 2.01300 0.00000 -0.00004 0.00001 -0.00003 2.01297 A14 2.16293 0.00000 0.00002 0.00000 0.00003 2.16296 A15 2.10725 0.00000 0.00002 -0.00001 0.00000 2.10725 A16 1.94383 0.00000 0.00001 -0.00002 -0.00001 1.94382 A17 1.92684 0.00000 -0.00001 -0.00001 -0.00002 1.92682 D1 -1.04053 0.00000 -0.00001 0.00005 0.00003 -1.04050 D2 -3.11694 0.00000 -0.00005 0.00005 0.00000 -3.11694 D3 1.03687 0.00000 -0.00004 0.00008 0.00004 1.03691 D4 0.99475 0.00000 0.00002 0.00006 0.00008 0.99483 D5 -1.08166 0.00000 -0.00002 0.00006 0.00004 -1.08162 D6 3.07216 0.00000 -0.00001 0.00009 0.00008 3.07224 D7 3.07755 0.00000 0.00003 0.00008 0.00011 3.07765 D8 1.00113 0.00000 -0.00001 0.00008 0.00007 1.00121 D9 -1.12824 0.00000 0.00000 0.00011 0.00011 -1.12812 D10 0.90808 0.00000 0.00006 -0.00002 0.00004 0.90812 D11 -1.20342 0.00000 0.00008 -0.00003 0.00004 -1.20338 D12 2.91444 0.00000 0.00008 -0.00005 0.00002 2.91446 D13 -2.89169 0.00000 0.00004 -0.00001 0.00003 -2.89166 D14 -0.68550 0.00000 -0.00002 -0.00002 -0.00005 -0.68555 D15 1.41396 0.00000 -0.00001 0.00001 0.00000 1.41396 D16 -0.99417 0.00000 -0.00037 -0.00010 -0.00047 -0.99464 D17 2.15116 0.00000 -0.00040 -0.00012 -0.00051 2.15065 D18 1.07437 0.00000 -0.00043 -0.00008 -0.00051 1.07386 D19 -2.06349 0.00000 -0.00045 -0.00010 -0.00055 -2.06404 D20 -3.13102 0.00000 -0.00034 -0.00007 -0.00041 -3.13143 D21 0.01431 0.00000 -0.00036 -0.00009 -0.00045 0.01386 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001012 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-2.280848D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477410 -0.504180 0.518569 2 1 0 0.075301 -1.516502 0.503155 3 6 0 -0.077562 0.360262 -0.598747 4 1 0 0.182153 -0.112678 -1.548663 5 1 0 0.365669 1.356637 -0.566150 6 6 0 -1.577778 0.467673 -0.506682 7 1 0 -2.123865 -0.496185 -0.521293 8 8 0 -2.170273 1.506079 -0.426220 9 8 0 1.928151 -0.650126 0.321578 10 8 0 2.193329 -1.372829 -0.723796 11 8 0 0.297040 0.005492 1.775213 12 1 0 0.430425 0.956356 1.773036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089369 0.000000 3 C 1.517778 2.181696 0.000000 4 H 2.124594 2.488393 1.092458 0.000000 5 H 2.156789 3.079391 1.090999 1.777047 0.000000 6 C 2.493880 2.772975 1.506871 2.126003 2.137938 7 H 2.801430 2.631895 2.219651 2.553485 3.103665 8 O 3.456008 3.878445 2.392091 3.068250 2.544192 9 O 1.471311 2.053443 2.427091 2.614415 2.693791 10 O 2.289628 2.451956 2.859403 2.512611 3.288643 11 O 1.368011 1.995937 2.429378 3.327960 2.704124 12 H 1.925892 2.802451 2.497746 3.498308 2.374070 6 7 8 9 10 6 C 0.000000 7 H 1.107902 0.000000 8 O 1.198253 2.005056 0.000000 9 O 3.771873 4.141614 4.691002 0.000000 10 O 4.201884 4.409951 5.236189 1.298239 0.000000 11 O 2.989247 3.374374 3.631212 2.281099 3.426474 12 H 3.077143 3.728032 3.450008 2.632621 3.842798 11 12 11 O 0.000000 12 H 0.960177 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 0.526363 0.375412 0.307117 2 1 0 0.659875 0.236392 1.379298 3 6 0 -0.474671 -0.598835 -0.286534 4 1 0 -0.107773 -1.610913 -0.100660 5 1 0 -0.563080 -0.446159 -1.363174 6 6 0 -1.826869 -0.448482 0.361241 7 1 0 -1.842173 -0.575913 1.461683 8 8 0 -2.834832 -0.211860 -0.241944 9 8 0 1.844309 0.117438 -0.293901 10 8 0 2.327118 -1.022849 0.096059 11 8 0 0.239062 1.693869 0.082209 12 1 0 -0.101045 1.815241 -0.807474 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323114 1.5150447 1.2658349 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1996705795 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1947347427 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000002 -0.000030 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007388 -0.000005462 -0.000008042 2 1 -0.000000657 0.000000462 -0.000000380 3 6 -0.000000883 0.000001251 0.000001461 4 1 -0.000000076 0.000001022 0.000000960 5 1 -0.000000008 0.000000041 0.000000533 6 6 0.000000788 -0.000002023 0.000000844 7 1 -0.000000185 0.000001998 -0.000000608 8 8 0.000000918 0.000000667 0.000000328 9 8 -0.000006570 0.000004086 0.000003976 10 8 0.000000853 -0.000003054 -0.000004093 11 8 -0.000001678 0.000002652 0.000004753 12 1 0.000000111 -0.000001639 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008042 RMS 0.000002913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005607 RMS 0.000001474 Search for a local minimum. Step number 15 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 DE= -3.09D-09 DEPred=-2.28D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.23D-03 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00086 0.00385 0.00512 0.00601 0.04017 Eigenvalues --- 0.04770 0.05017 0.05525 0.06717 0.08826 Eigenvalues --- 0.10082 0.12725 0.15356 0.17473 0.18731 Eigenvalues --- 0.20132 0.21909 0.23206 0.27132 0.29919 Eigenvalues --- 0.31665 0.32865 0.33958 0.34169 0.34472 Eigenvalues --- 0.36008 0.52376 0.54680 0.60314 1.01291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.90949551D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17257 -0.08151 -0.25293 0.25033 -0.08847 Iteration 1 RMS(Cart)= 0.00003113 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78037 -0.00001 -0.00002 -0.00001 -0.00003 2.78034 R4 2.58517 0.00001 0.00001 0.00001 0.00002 2.58518 R5 2.06445 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 -0.00001 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45332 0.00000 0.00001 0.00000 0.00001 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84407 0.00000 0.00001 0.00001 0.00002 1.84409 A3 1.88656 0.00000 0.00000 0.00000 -0.00001 1.88656 A4 1.89491 0.00000 0.00001 -0.00001 0.00000 1.89492 A5 1.99964 0.00000 -0.00001 -0.00001 -0.00002 1.99963 A6 1.86497 0.00000 -0.00001 0.00001 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88242 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93869 0.00000 -0.00001 0.00001 0.00000 1.93869 A10 1.90156 0.00000 0.00001 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00001 1.89724 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01297 0.00000 0.00000 0.00001 0.00001 2.01298 A14 2.16296 0.00000 0.00000 -0.00001 -0.00001 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92682 0.00000 0.00000 0.00000 -0.00001 1.92682 D1 -1.04050 0.00000 0.00000 0.00001 0.00001 -1.04049 D2 -3.11694 0.00000 -0.00001 0.00002 0.00001 -3.11694 D3 1.03691 0.00000 -0.00001 0.00002 0.00001 1.03693 D4 0.99483 0.00000 0.00001 0.00002 0.00003 0.99486 D5 -1.08162 0.00000 0.00001 0.00002 0.00003 -1.08159 D6 3.07224 0.00000 0.00001 0.00003 0.00004 3.07228 D7 3.07765 0.00000 0.00001 0.00002 0.00003 3.07768 D8 1.00121 0.00000 0.00000 0.00003 0.00003 1.00123 D9 -1.12812 0.00000 0.00000 0.00003 0.00003 -1.12809 D10 0.90812 0.00000 -0.00003 -0.00004 -0.00007 0.90805 D11 -1.20338 0.00000 -0.00004 -0.00005 -0.00009 -1.20346 D12 2.91446 0.00000 -0.00003 -0.00004 -0.00007 2.91439 D13 -2.89166 0.00000 0.00002 -0.00001 0.00000 -2.89165 D14 -0.68555 0.00000 0.00001 -0.00002 -0.00001 -0.68556 D15 1.41396 0.00000 0.00001 -0.00003 -0.00001 1.41395 D16 -0.99464 0.00000 -0.00003 -0.00002 -0.00004 -0.99469 D17 2.15065 0.00000 -0.00002 -0.00002 -0.00004 2.15061 D18 1.07386 0.00000 -0.00003 -0.00001 -0.00005 1.07381 D19 -2.06404 0.00000 -0.00003 -0.00001 -0.00004 -2.06408 D20 -3.13143 0.00000 -0.00002 -0.00002 -0.00004 -3.13147 D21 0.01386 0.00000 -0.00002 -0.00001 -0.00003 0.01383 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.460832D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477421 -0.504181 0.518551 2 1 0 0.075319 -1.516505 0.503138 3 6 0 -0.077564 0.360260 -0.598758 4 1 0 0.182140 -0.112680 -1.548674 5 1 0 0.365668 1.356634 -0.566164 6 6 0 -1.577776 0.467674 -0.506667 7 1 0 -2.123873 -0.496175 -0.521312 8 8 0 -2.170259 1.506082 -0.426157 9 8 0 1.928151 -0.650094 0.321575 10 8 0 2.193350 -1.372870 -0.723751 11 8 0 0.297024 0.005495 1.775200 12 1 0 0.430400 0.956359 1.773018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517777 2.181695 0.000000 4 H 2.124591 2.488387 1.092456 0.000000 5 H 2.156787 3.079389 1.090999 1.777047 0.000000 6 C 2.493874 2.772976 1.506869 2.126004 2.137934 7 H 2.801448 2.631923 2.219653 2.553476 3.103664 8 O 3.455986 3.878433 2.392085 3.068260 2.544182 9 O 1.471295 2.053441 2.427081 2.614422 2.693769 10 O 2.289618 2.451927 2.859444 2.512677 3.288685 11 O 1.368020 1.995940 2.429372 3.327958 2.704121 12 H 1.925896 2.802451 2.497735 3.498302 2.374064 6 7 8 9 10 6 C 0.000000 7 H 1.107900 0.000000 8 O 1.198253 2.005053 0.000000 9 O 3.771858 4.141624 4.690966 0.000000 10 O 4.201918 4.409988 5.236221 1.298246 0.000000 11 O 2.989214 3.374371 3.631146 2.281095 3.426470 12 H 3.077100 3.728017 3.449926 2.632610 3.842806 11 12 11 O 0.000000 12 H 0.960176 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 0.526363 0.375388 0.307114 2 1 0 0.659886 0.236359 1.379292 3 6 0 -0.474670 -0.598859 -0.286538 4 1 0 -0.107769 -1.610934 -0.100668 5 1 0 -0.563082 -0.446177 -1.363176 6 6 0 -1.826864 -0.448504 0.361240 7 1 0 -1.842181 -0.575978 1.461675 8 8 0 -2.834818 -0.211841 -0.241944 9 8 0 1.844287 0.117455 -0.293931 10 8 0 2.327170 -1.022793 0.096074 11 8 0 0.239020 1.693848 0.082229 12 1 0 -0.101099 1.815220 -0.807448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324504 1.5150401 1.2658409 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2000524312 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1951165819 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000001 -0.000006 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002385 -0.000000591 -0.000002300 2 1 -0.000000031 -0.000000112 -0.000000553 3 6 -0.000000469 -0.000000135 0.000001070 4 1 0.000000024 0.000000873 -0.000000302 5 1 0.000000263 0.000000413 0.000000586 6 6 0.000000375 -0.000000593 -0.000000245 7 1 -0.000000231 0.000000821 -0.000000322 8 8 0.000000014 0.000001376 0.000000558 9 8 -0.000001657 -0.000001611 0.000000702 10 8 -0.000000209 0.000000616 -0.000000915 11 8 -0.000000526 -0.000000405 0.000001218 12 1 0.000000062 -0.000000653 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001555 RMS 0.000000426 Search for a local minimum. Step number 16 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -2.38D-10 DEPred=-2.46D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.91D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00096 0.00377 0.00502 0.00855 0.04018 Eigenvalues --- 0.04443 0.04979 0.05466 0.07085 0.08903 Eigenvalues --- 0.10090 0.12702 0.15171 0.15453 0.18778 Eigenvalues --- 0.20241 0.21017 0.23171 0.25592 0.29927 Eigenvalues --- 0.31426 0.31617 0.32838 0.34068 0.34467 Eigenvalues --- 0.35490 0.50383 0.53120 0.58897 1.00758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.60064870D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.74038 0.37013 -0.13908 0.00320 0.02538 Iteration 1 RMS(Cart)= 0.00002703 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78034 0.00000 0.00000 -0.00001 -0.00001 2.78033 R4 2.58518 0.00000 0.00000 0.00000 0.00001 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88656 0.00000 -0.00001 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00001 0.00000 0.00001 1.89492 A5 1.99963 0.00000 0.00000 -0.00001 -0.00001 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88242 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92795 A9 1.93869 0.00000 0.00000 0.00001 0.00001 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89724 0.00000 -0.00001 0.00000 -0.00001 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00001 0.00000 2.01298 A14 2.16295 0.00000 0.00000 -0.00001 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92682 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04049 0.00000 -0.00001 0.00000 -0.00001 -1.04050 D2 -3.11694 0.00000 -0.00002 0.00000 -0.00001 -3.11695 D3 1.03693 0.00000 -0.00002 0.00001 -0.00002 1.03691 D4 0.99486 0.00000 -0.00001 0.00001 0.00000 0.99486 D5 -1.08159 0.00000 -0.00001 0.00001 0.00000 -1.08159 D6 3.07228 0.00000 -0.00002 0.00001 -0.00001 3.07227 D7 3.07768 0.00000 -0.00001 0.00000 0.00000 3.07768 D8 1.00123 0.00000 -0.00001 0.00001 0.00000 1.00123 D9 -1.12809 0.00000 -0.00001 0.00001 0.00000 -1.12810 D10 0.90805 0.00000 0.00003 0.00004 0.00006 0.90811 D11 -1.20346 0.00000 0.00003 0.00003 0.00006 -1.20341 D12 2.91439 0.00000 0.00002 0.00004 0.00006 2.91445 D13 -2.89165 0.00000 -0.00001 -0.00001 -0.00002 -2.89167 D14 -0.68556 0.00000 -0.00002 -0.00001 -0.00003 -0.68559 D15 1.41395 0.00000 -0.00001 -0.00001 -0.00002 1.41393 D16 -0.99469 0.00000 0.00007 -0.00001 0.00006 -0.99463 D17 2.15061 0.00000 0.00007 -0.00001 0.00006 2.15067 D18 1.07381 0.00000 0.00007 -0.00001 0.00006 1.07387 D19 -2.06408 0.00000 0.00007 -0.00001 0.00006 -2.06401 D20 -3.13147 0.00000 0.00006 -0.00001 0.00005 -3.13142 D21 0.01383 0.00000 0.00007 -0.00001 0.00006 0.01388 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.006134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477420 -0.504188 0.518554 2 1 0 0.075308 -1.516508 0.503141 3 6 0 -0.077563 0.360259 -0.598750 4 1 0 0.182141 -0.112676 -1.548670 5 1 0 0.365669 1.356633 -0.566155 6 6 0 -1.577775 0.467673 -0.506670 7 1 0 -2.123872 -0.496176 -0.521268 8 8 0 -2.170260 1.506086 -0.426221 9 8 0 1.928145 -0.650111 0.321588 10 8 0 2.193348 -1.372830 -0.723779 11 8 0 0.297020 0.005488 1.775205 12 1 0 0.430421 0.956349 1.773026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517776 2.181694 0.000000 4 H 2.124591 2.488390 1.092457 0.000000 5 H 2.156789 3.079389 1.090999 1.777044 0.000000 6 C 2.493878 2.772972 1.506868 2.126000 2.137934 7 H 2.801431 2.631898 2.219654 2.553492 3.103664 8 O 3.456011 3.878448 2.392084 3.068236 2.544180 9 O 1.471289 2.053439 2.427084 2.614427 2.693778 10 O 2.289615 2.451952 2.859417 2.512645 3.288650 11 O 1.368023 1.995939 2.429370 3.327958 2.704121 12 H 1.925897 2.802451 2.497737 3.498302 2.374065 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198253 2.005053 0.000000 9 O 3.771860 4.141611 4.690983 0.000000 10 O 4.201899 4.409980 5.236198 1.298248 0.000000 11 O 2.989218 3.374341 3.631190 2.281093 3.426477 12 H 3.077120 3.728006 3.449991 2.632596 3.842788 11 12 11 O 0.000000 12 H 0.960176 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 0.526373 0.375397 0.307117 2 1 0 0.659882 0.236387 1.379298 3 6 0 -0.474671 -0.598843 -0.286525 4 1 0 -0.107785 -1.610921 -0.100642 5 1 0 -0.563080 -0.446178 -1.363166 6 6 0 -1.826866 -0.448471 0.361247 7 1 0 -1.842181 -0.575880 1.461689 8 8 0 -2.834825 -0.211868 -0.241951 9 8 0 1.844296 0.117447 -0.293910 10 8 0 2.327137 -1.022831 0.096060 11 8 0 0.239042 1.693860 0.082210 12 1 0 -0.101050 1.815222 -0.807479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323741 1.5150447 1.2658390 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2000103716 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1950745320 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000035 -0.000000039 -0.000000215 2 1 -0.000000305 -0.000000512 -0.000000683 3 6 0.000000111 -0.000000328 0.000000753 4 1 0.000000023 0.000000850 -0.000000360 5 1 0.000000248 0.000000358 0.000000665 6 6 0.000000294 0.000000003 -0.000000475 7 1 -0.000000195 0.000000569 -0.000000526 8 8 0.000000022 0.000001173 0.000000915 9 8 0.000000159 -0.000000284 -0.000001760 10 8 -0.000000485 0.000000095 0.000000927 11 8 0.000000035 -0.000001094 0.000000254 12 1 0.000000058 -0.000000792 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001278 RMS 0.000000331 Search for a local minimum. Step number 17 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 16 17 DE= 7.19D-11 DEPred=-9.01D-11 R=-7.98D-01 Trust test=-7.98D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00128 0.00413 0.00487 0.01488 0.03582 Eigenvalues --- 0.04120 0.05002 0.05367 0.07170 0.08771 Eigenvalues --- 0.09940 0.12518 0.12999 0.15006 0.18733 Eigenvalues --- 0.19439 0.20452 0.23021 0.25286 0.29984 Eigenvalues --- 0.31347 0.31581 0.32778 0.34092 0.34462 Eigenvalues --- 0.35240 0.49489 0.52727 0.59550 1.00749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.55128515D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52918 0.55143 -0.06636 -0.01577 0.00152 Iteration 1 RMS(Cart)= 0.00002268 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78033 0.00000 0.00000 0.00000 0.00000 2.78033 R4 2.58519 0.00000 0.00000 0.00000 0.00000 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A5 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92795 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A14 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04050 0.00000 0.00001 -0.00001 0.00000 -1.04050 D2 -3.11695 0.00000 0.00001 -0.00001 0.00000 -3.11695 D3 1.03691 0.00000 0.00001 0.00000 0.00001 1.03691 D4 0.99486 0.00000 0.00000 -0.00001 0.00000 0.99486 D5 -1.08159 0.00000 0.00000 -0.00001 0.00000 -1.08159 D6 3.07227 0.00000 0.00001 0.00000 0.00000 3.07227 D7 3.07768 0.00000 0.00000 -0.00001 0.00000 3.07768 D8 1.00123 0.00000 0.00000 0.00000 0.00000 1.00123 D9 -1.12810 0.00000 0.00001 0.00000 0.00000 -1.12809 D10 0.90811 0.00000 -0.00003 0.00001 -0.00003 0.90808 D11 -1.20341 0.00000 -0.00003 0.00001 -0.00003 -1.20343 D12 2.91445 0.00000 -0.00003 0.00001 -0.00003 2.91442 D13 -2.89167 0.00000 0.00001 0.00001 0.00001 -2.89166 D14 -0.68559 0.00000 0.00001 0.00001 0.00002 -0.68557 D15 1.41393 0.00000 0.00001 0.00001 0.00002 1.41394 D16 -0.99463 0.00000 -0.00003 -0.00002 -0.00006 -0.99469 D17 2.15067 0.00000 -0.00004 -0.00002 -0.00006 2.15061 D18 1.07387 0.00000 -0.00003 -0.00002 -0.00005 1.07382 D19 -2.06401 0.00000 -0.00004 -0.00002 -0.00006 -2.06407 D20 -3.13142 0.00000 -0.00003 -0.00002 -0.00005 -3.13147 D21 0.01388 0.00000 -0.00003 -0.00002 -0.00005 0.01383 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.311267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477424 -0.504184 0.518553 2 1 0 0.075317 -1.516506 0.503146 3 6 0 -0.077564 0.360257 -0.598754 4 1 0 0.182140 -0.112679 -1.548673 5 1 0 0.365666 1.356631 -0.566159 6 6 0 -1.577776 0.467671 -0.506669 7 1 0 -2.123878 -0.496174 -0.521316 8 8 0 -2.170256 1.506083 -0.426166 9 8 0 1.928148 -0.650103 0.321582 10 8 0 2.193347 -1.372853 -0.723763 11 8 0 0.297025 0.005497 1.775203 12 1 0 0.430408 0.956361 1.773017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517777 2.181695 0.000000 4 H 2.124593 2.488393 1.092456 0.000000 5 H 2.156786 3.079389 1.090999 1.777045 0.000000 6 C 2.493879 2.772977 1.506868 2.126002 2.137932 7 H 2.801458 2.631931 2.219656 2.553478 3.103664 8 O 3.455991 3.878435 2.392083 3.068253 2.544176 9 O 1.471289 2.053437 2.427082 2.614426 2.693774 10 O 2.289614 2.451937 2.859430 2.512662 3.288669 11 O 1.368023 1.995940 2.429371 3.327960 2.704117 12 H 1.925897 2.802451 2.497733 3.498301 2.374058 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198253 2.005053 0.000000 9 O 3.771859 4.141629 4.690967 0.000000 10 O 4.201908 4.409988 5.236208 1.298247 0.000000 11 O 2.989218 3.374381 3.631151 2.281093 3.426473 12 H 3.077107 3.728029 3.449935 2.632606 3.842799 11 12 11 O 0.000000 12 H 0.960176 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 0.526369 0.375390 0.307116 2 1 0 0.659885 0.236369 1.379295 3 6 0 -0.474669 -0.598854 -0.286533 4 1 0 -0.107772 -1.610932 -0.100666 5 1 0 -0.563081 -0.446173 -1.363171 6 6 0 -1.826864 -0.448501 0.361242 7 1 0 -1.842189 -0.575974 1.461677 8 8 0 -2.834816 -0.211843 -0.241948 9 8 0 1.844290 0.117457 -0.293919 10 8 0 2.327156 -1.022806 0.096064 11 8 0 0.239024 1.693852 0.082224 12 1 0 -0.101088 1.815219 -0.807456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324217 1.5150445 1.2658417 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2001069886 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1951711465 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000003 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000651 -0.000000041 0.000000123 2 1 -0.000000276 -0.000000271 -0.000000728 3 6 0.000000190 -0.000000021 0.000000368 4 1 0.000000194 0.000000669 -0.000000325 5 1 0.000000212 0.000000318 0.000000644 6 6 0.000000116 0.000000493 0.000000229 7 1 0.000000012 0.000000583 -0.000000059 8 8 0.000000159 0.000000688 0.000000360 9 8 0.000000281 -0.000001080 -0.000000640 10 8 -0.000000318 0.000000693 -0.000000137 11 8 0.000000030 -0.000001166 -0.000000278 12 1 0.000000051 -0.000000865 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000739 RMS 0.000000189 Search for a local minimum. Step number 18 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.28D-10 DEPred=-5.31D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00205 0.00469 0.00612 0.01864 0.03926 Eigenvalues --- 0.04140 0.04681 0.05105 0.07240 0.08036 Eigenvalues --- 0.09985 0.13154 0.13352 0.15462 0.17888 Eigenvalues --- 0.19473 0.20529 0.22938 0.25077 0.30031 Eigenvalues --- 0.31620 0.31752 0.32901 0.34145 0.34459 Eigenvalues --- 0.35669 0.50393 0.52893 0.60320 1.00138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.87509068D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52670 0.42496 0.08651 -0.07396 0.03579 Iteration 1 RMS(Cart)= 0.00001661 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78033 0.00000 0.00000 0.00000 0.00000 2.78033 R4 2.58519 0.00000 0.00000 0.00000 0.00000 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A5 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A14 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04050 0.00000 0.00000 0.00000 0.00000 -1.04050 D2 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11694 D3 1.03691 0.00000 0.00000 0.00000 0.00000 1.03691 D4 0.99486 0.00000 0.00000 0.00000 0.00000 0.99486 D5 -1.08159 0.00000 0.00000 0.00000 0.00000 -1.08159 D6 3.07227 0.00000 0.00000 0.00000 0.00000 3.07227 D7 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D8 1.00123 0.00000 0.00000 0.00000 0.00000 1.00123 D9 -1.12809 0.00000 0.00000 0.00000 0.00000 -1.12809 D10 0.90808 0.00000 0.00001 0.00000 0.00000 0.90808 D11 -1.20343 0.00000 0.00001 0.00000 0.00000 -1.20343 D12 2.91442 0.00000 0.00001 0.00000 0.00000 2.91442 D13 -2.89166 0.00000 -0.00001 0.00000 -0.00001 -2.89166 D14 -0.68557 0.00000 -0.00001 0.00000 -0.00001 -0.68558 D15 1.41394 0.00000 -0.00001 0.00000 -0.00001 1.41394 D16 -0.99469 0.00000 0.00004 0.00000 0.00004 -0.99465 D17 2.15061 0.00000 0.00004 0.00000 0.00005 2.15066 D18 1.07382 0.00000 0.00004 0.00001 0.00004 1.07386 D19 -2.06407 0.00000 0.00004 0.00001 0.00005 -2.06402 D20 -3.13147 0.00000 0.00003 0.00000 0.00004 -3.13143 D21 0.01383 0.00000 0.00004 0.00000 0.00004 0.01387 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.102638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477423 -0.504187 0.518553 2 1 0 0.075317 -1.516509 0.503142 3 6 0 -0.077565 0.360258 -0.598750 4 1 0 0.182139 -0.112674 -1.548672 5 1 0 0.365664 1.356633 -0.566154 6 6 0 -1.577777 0.467674 -0.506670 7 1 0 -2.123878 -0.496173 -0.521280 8 8 0 -2.170258 1.506087 -0.426210 9 8 0 1.928148 -0.650104 0.321581 10 8 0 2.193348 -1.372845 -0.723769 11 8 0 0.297025 0.005489 1.775205 12 1 0 0.430413 0.956351 1.773024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517776 2.181695 0.000000 4 H 2.124593 2.488394 1.092457 0.000000 5 H 2.156787 3.079389 1.090999 1.777044 0.000000 6 C 2.493882 2.772981 1.506868 2.126000 2.137932 7 H 2.801444 2.631917 2.219656 2.553492 3.103663 8 O 3.456009 3.878453 2.392083 3.068238 2.544175 9 O 1.471289 2.053437 2.427082 2.614426 2.693774 10 O 2.289614 2.451939 2.859427 2.512659 3.288665 11 O 1.368023 1.995940 2.429371 3.327960 2.704120 12 H 1.925897 2.802451 2.497736 3.498303 2.374062 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198254 2.005053 0.000000 9 O 3.771861 4.141621 4.690979 0.000000 10 O 4.201907 4.409989 5.236206 1.298247 0.000000 11 O 2.989223 3.374357 3.631186 2.281093 3.426473 12 H 3.077116 3.728011 3.449976 2.632602 3.842795 11 12 11 O 0.000000 12 H 0.960176 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 0.526374 0.375394 0.307115 2 1 0 0.659890 0.236378 1.379295 3 6 0 -0.474673 -0.598843 -0.286526 4 1 0 -0.107787 -1.610924 -0.100654 5 1 0 -0.563086 -0.446171 -1.363166 6 6 0 -1.826869 -0.448478 0.361247 7 1 0 -1.842188 -0.575904 1.461687 8 8 0 -2.834825 -0.211861 -0.241951 9 8 0 1.844293 0.117445 -0.293920 10 8 0 2.327145 -1.022823 0.096065 11 8 0 0.239043 1.693858 0.082216 12 1 0 -0.101063 1.815224 -0.807467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323899 1.5150414 1.2658381 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.1999564711 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1950206362 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000328 -0.000000159 0.000000125 2 1 -0.000000283 -0.000000301 -0.000000714 3 6 0.000000044 0.000000242 0.000000312 4 1 0.000000058 0.000000661 -0.000000010 5 1 0.000000314 0.000000308 0.000000682 6 6 0.000000046 0.000000462 -0.000000431 7 1 -0.000000061 0.000000585 -0.000000726 8 8 0.000000273 0.000000563 0.000001347 9 8 -0.000000175 -0.000000308 -0.000000305 10 8 0.000000113 -0.000000325 -0.000000604 11 8 -0.000000064 -0.000001009 -0.000000203 12 1 0.000000063 -0.000000721 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000216 Search for a local minimum. Step number 19 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 5.76D-11 DEPred=-2.10D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00327 0.00402 0.00609 0.01638 0.01711 Eigenvalues --- 0.03535 0.04676 0.05121 0.07194 0.07660 Eigenvalues --- 0.09919 0.11356 0.13341 0.15051 0.17253 Eigenvalues --- 0.19109 0.20501 0.22762 0.25428 0.30090 Eigenvalues --- 0.31495 0.31830 0.32944 0.34213 0.34476 Eigenvalues --- 0.35794 0.49744 0.51322 0.54870 0.97684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.31008 0.64540 0.03882 -0.04478 0.05048 Iteration 1 RMS(Cart)= 0.00001070 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78033 0.00000 0.00000 0.00000 0.00000 2.78033 R4 2.58519 0.00000 0.00000 0.00000 0.00000 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A5 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A14 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04050 0.00000 0.00000 0.00000 0.00000 -1.04050 D2 -3.11694 0.00000 0.00000 0.00000 0.00000 -3.11694 D3 1.03691 0.00000 0.00000 0.00001 0.00001 1.03692 D4 0.99486 0.00000 0.00000 0.00000 0.00000 0.99486 D5 -1.08159 0.00000 0.00000 0.00000 0.00000 -1.08159 D6 3.07227 0.00000 0.00000 0.00001 0.00000 3.07228 D7 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D8 1.00123 0.00000 0.00000 0.00000 0.00000 1.00123 D9 -1.12809 0.00000 0.00000 0.00000 0.00000 -1.12809 D10 0.90808 0.00000 0.00000 0.00000 0.00000 0.90809 D11 -1.20343 0.00000 0.00000 0.00000 0.00000 -1.20343 D12 2.91442 0.00000 0.00000 0.00000 0.00000 2.91443 D13 -2.89166 0.00000 0.00000 0.00000 0.00000 -2.89166 D14 -0.68558 0.00000 0.00000 0.00000 0.00001 -0.68557 D15 1.41394 0.00000 0.00000 0.00000 0.00000 1.41394 D16 -0.99465 0.00000 -0.00003 0.00000 -0.00003 -0.99467 D17 2.15066 0.00000 -0.00003 0.00000 -0.00003 2.15063 D18 1.07386 0.00000 -0.00003 0.00000 -0.00003 1.07383 D19 -2.06402 0.00000 -0.00003 0.00000 -0.00003 -2.06405 D20 -3.13143 0.00000 -0.00002 0.00000 -0.00002 -3.13146 D21 0.01387 0.00000 -0.00002 0.00000 -0.00003 0.01384 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.178409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477423 -0.504187 0.518554 2 1 0 0.075318 -1.516509 0.503146 3 6 0 -0.077565 0.360254 -0.598753 4 1 0 0.182139 -0.112681 -1.548673 5 1 0 0.365666 1.356629 -0.566159 6 6 0 -1.577776 0.467673 -0.506670 7 1 0 -2.123881 -0.496171 -0.521301 8 8 0 -2.170254 1.506088 -0.426182 9 8 0 1.928148 -0.650103 0.321583 10 8 0 2.193351 -1.372843 -0.723767 11 8 0 0.297024 0.005493 1.775204 12 1 0 0.430408 0.956357 1.773019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517776 2.181695 0.000000 4 H 2.124593 2.488394 1.092457 0.000000 5 H 2.156786 3.079389 1.090999 1.777045 0.000000 6 C 2.493880 2.772982 1.506868 2.126002 2.137931 7 H 2.801454 2.631930 2.219656 2.553485 3.103663 8 O 3.455998 3.878444 2.392083 3.068249 2.544174 9 O 1.471290 2.053438 2.427082 2.614427 2.693772 10 O 2.289614 2.451942 2.859425 2.512658 3.288660 11 O 1.368022 1.995940 2.429371 3.327960 2.704119 12 H 1.925897 2.802451 2.497734 3.498302 2.374060 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198254 2.005053 0.000000 9 O 3.771861 4.141629 4.690971 0.000000 10 O 4.201908 4.409993 5.236205 1.298246 0.000000 11 O 2.989219 3.374371 3.631162 2.281093 3.426474 12 H 3.077108 3.728020 3.449946 2.632604 3.842796 11 12 11 O 0.000000 12 H 0.960176 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 0.526370 0.375393 0.307118 2 1 0 0.659888 0.236377 1.379298 3 6 0 -0.474669 -0.598852 -0.286526 4 1 0 -0.107776 -1.610930 -0.100652 5 1 0 -0.563080 -0.446179 -1.363165 6 6 0 -1.826867 -0.448492 0.361244 7 1 0 -1.842192 -0.575943 1.461681 8 8 0 -2.834818 -0.211850 -0.241952 9 8 0 1.844291 0.117453 -0.293918 10 8 0 2.327151 -1.022812 0.096061 11 8 0 0.239030 1.693855 0.082219 12 1 0 -0.101081 1.815218 -0.807462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324083 1.5150442 1.2658408 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2000776009 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1951417612 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 -0.000000434 -0.000000231 2 1 -0.000000334 -0.000000290 -0.000000722 3 6 0.000000019 0.000000380 -0.000000025 4 1 0.000000050 0.000000752 0.000000051 5 1 0.000000296 0.000000283 0.000000656 6 6 0.000000141 0.000000396 0.000000681 7 1 -0.000000066 0.000000522 -0.000000194 8 8 0.000000200 0.000000619 -0.000000015 9 8 -0.000000045 -0.000000369 -0.000000121 10 8 -0.000000249 -0.000000050 -0.000000610 11 8 -0.000000102 -0.000000991 0.000000000 12 1 0.000000088 -0.000000817 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000991 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000141 Search for a local minimum. Step number 20 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 3.19D-11 DEPred=-3.18D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00195 0.00527 0.00695 0.01329 0.02424 Eigenvalues --- 0.03244 0.04907 0.05124 0.07360 0.07746 Eigenvalues --- 0.09751 0.12247 0.13107 0.14447 0.17087 Eigenvalues --- 0.19205 0.19479 0.22733 0.24820 0.29227 Eigenvalues --- 0.29664 0.31505 0.32388 0.33853 0.34293 Eigenvalues --- 0.34812 0.46849 0.51152 0.53518 0.94712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.74230042D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41120 0.37831 0.16417 0.00212 0.04421 Iteration 1 RMS(Cart)= 0.00000414 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78033 0.00000 0.00000 0.00000 0.00000 2.78034 R4 2.58519 0.00000 0.00000 0.00000 0.00000 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A5 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A14 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04050 0.00000 0.00000 0.00000 0.00000 -1.04050 D2 -3.11694 0.00000 0.00000 0.00000 0.00000 -3.11695 D3 1.03692 0.00000 0.00000 0.00000 0.00000 1.03691 D4 0.99486 0.00000 0.00000 0.00000 0.00000 0.99486 D5 -1.08159 0.00000 0.00000 0.00000 0.00000 -1.08159 D6 3.07228 0.00000 0.00000 0.00000 -0.00001 3.07227 D7 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D8 1.00123 0.00000 0.00000 0.00000 0.00000 1.00123 D9 -1.12809 0.00000 0.00000 0.00000 0.00000 -1.12810 D10 0.90809 0.00000 0.00000 0.00000 0.00000 0.90808 D11 -1.20343 0.00000 0.00000 0.00000 0.00000 -1.20343 D12 2.91443 0.00000 0.00000 0.00000 0.00000 2.91442 D13 -2.89166 0.00000 0.00000 0.00000 0.00000 -2.89166 D14 -0.68557 0.00000 0.00000 0.00000 0.00000 -0.68557 D15 1.41394 0.00000 0.00000 0.00000 0.00000 1.41394 D16 -0.99467 0.00000 0.00001 0.00000 0.00001 -0.99467 D17 2.15063 0.00000 0.00001 0.00000 0.00001 2.15064 D18 1.07383 0.00000 0.00001 0.00000 0.00001 1.07384 D19 -2.06405 0.00000 0.00001 0.00000 0.00001 -2.06404 D20 -3.13146 0.00000 0.00001 0.00000 0.00001 -3.13145 D21 0.01384 0.00000 0.00001 0.00000 0.00001 0.01385 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.402316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477423 -0.504186 0.518554 2 1 0 0.075317 -1.516508 0.503145 3 6 0 -0.077565 0.360257 -0.598751 4 1 0 0.182140 -0.112677 -1.548672 5 1 0 0.365665 1.356632 -0.566156 6 6 0 -1.577777 0.467673 -0.506671 7 1 0 -2.123879 -0.496173 -0.521298 8 8 0 -2.170257 1.506086 -0.426191 9 8 0 1.928148 -0.650104 0.321581 10 8 0 2.193348 -1.372847 -0.723768 11 8 0 0.297026 0.005493 1.775205 12 1 0 0.430412 0.956356 1.773021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517776 2.181695 0.000000 4 H 2.124593 2.488394 1.092457 0.000000 5 H 2.156786 3.079389 1.090999 1.777045 0.000000 6 C 2.493881 2.772980 1.506868 2.126001 2.137932 7 H 2.801451 2.631925 2.219656 2.553486 3.103664 8 O 3.456001 3.878445 2.392083 3.068246 2.544175 9 O 1.471290 2.053438 2.427082 2.614425 2.693774 10 O 2.289615 2.451940 2.859427 2.512658 3.288666 11 O 1.368022 1.995940 2.429371 3.327960 2.704118 12 H 1.925897 2.802451 2.497735 3.498302 2.374060 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198254 2.005053 0.000000 9 O 3.771861 4.141626 4.690975 0.000000 10 O 4.201908 4.409989 5.236206 1.298246 0.000000 11 O 2.989223 3.374371 3.631172 2.281093 3.426474 12 H 3.077114 3.728022 3.449959 2.632604 3.842797 11 12 11 O 0.000000 12 H 0.960176 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 0.526371 0.375393 0.307116 2 1 0 0.659888 0.236376 1.379296 3 6 0 -0.474671 -0.598848 -0.286529 4 1 0 -0.107779 -1.610927 -0.100659 5 1 0 -0.563084 -0.446171 -1.363168 6 6 0 -1.826867 -0.448489 0.361245 7 1 0 -1.842190 -0.575937 1.461682 8 8 0 -2.834821 -0.211852 -0.241950 9 8 0 1.844292 0.117450 -0.293919 10 8 0 2.327149 -1.022816 0.096064 11 8 0 0.239035 1.693856 0.082219 12 1 0 -0.101073 1.815222 -0.807463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323997 1.5150429 1.2658395 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2000023074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1950664701 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.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 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000077 -0.000000426 -0.000000391 2 1 -0.000000337 -0.000000278 -0.000000707 3 6 0.000000212 0.000000315 0.000000186 4 1 0.000000070 0.000000678 -0.000000037 5 1 0.000000190 0.000000131 0.000000622 6 6 0.000000062 0.000000687 0.000000030 7 1 -0.000000070 0.000000508 -0.000000340 8 8 0.000000312 0.000000478 0.000000751 9 8 -0.000000150 -0.000000485 -0.000000148 10 8 -0.000000292 0.000000203 -0.000000432 11 8 -0.000000109 -0.000000768 0.000000041 12 1 0.000000035 -0.000001043 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000079 Search for a local minimum. Step number 21 out of a maximum of 59 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 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.67D-11 DEPred=-8.40D-12 R= 7.94D+00 Trust test= 7.94D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 1 1 1 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00480 0.00595 0.00803 0.01651 0.04237 Eigenvalues --- 0.04377 0.05095 0.05991 0.07060 0.08308 Eigenvalues --- 0.09135 0.13007 0.13985 0.15374 0.16353 Eigenvalues --- 0.17966 0.19686 0.22955 0.24145 0.29287 Eigenvalues --- 0.29965 0.31382 0.32489 0.33721 0.34421 Eigenvalues --- 0.34839 0.46950 0.52594 0.54407 0.93219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.34253 0.37496 0.23779 0.03480 0.00992 Iteration 1 RMS(Cart)= 0.00000157 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78034 0.00000 0.00000 0.00000 0.00000 2.78033 R4 2.58519 0.00000 0.00000 0.00000 0.00000 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A5 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A14 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04050 0.00000 0.00000 0.00000 0.00000 -1.04050 D2 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11694 D3 1.03691 0.00000 0.00000 0.00000 0.00000 1.03692 D4 0.99486 0.00000 0.00000 0.00000 0.00000 0.99486 D5 -1.08159 0.00000 0.00000 0.00000 0.00000 -1.08159 D6 3.07227 0.00000 0.00000 0.00000 0.00000 3.07227 D7 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D8 1.00123 0.00000 0.00000 0.00000 0.00000 1.00123 D9 -1.12810 0.00000 0.00000 0.00000 0.00000 -1.12809 D10 0.90808 0.00000 0.00000 0.00000 0.00000 0.90809 D11 -1.20343 0.00000 0.00000 0.00000 0.00000 -1.20343 D12 2.91442 0.00000 0.00000 0.00000 0.00000 2.91443 D13 -2.89166 0.00000 0.00000 0.00000 0.00000 -2.89166 D14 -0.68557 0.00000 0.00000 0.00000 0.00000 -0.68557 D15 1.41394 0.00000 0.00000 0.00000 0.00000 1.41394 D16 -0.99467 0.00000 0.00000 0.00000 0.00000 -0.99466 D17 2.15064 0.00000 0.00000 0.00000 0.00000 2.15064 D18 1.07384 0.00000 0.00000 0.00000 0.00000 1.07384 D19 -2.06404 0.00000 0.00000 0.00000 0.00000 -2.06404 D20 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D21 0.01385 0.00000 0.00000 0.00000 0.00000 0.01385 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.923823D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4713 -DE/DX = 0.0 ! ! R4 R(1,11) 1.368 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,5) 1.091 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5069 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1079 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1983 -DE/DX = 0.0 ! ! R10 R(9,10) 1.2982 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9602 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5742 -DE/DX = 0.0 ! ! A2 A(2,1,9) 105.6585 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.0915 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.571 -DE/DX = 0.0 ! ! A5 A(3,1,11) 114.57 -DE/DX = 0.0 ! ! A6 A(9,1,11) 106.8551 -DE/DX = 0.0 ! ! A7 A(1,3,4) 107.8552 -DE/DX = 0.0 ! ! A8 A(1,3,5) 110.4629 -DE/DX = 0.0 ! ! A9 A(1,3,6) 111.0793 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.9511 -DE/DX = 0.0 ! ! A11 A(4,3,6) 108.7034 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.727 -DE/DX = 0.0 ! ! A13 A(3,6,7) 115.3354 -DE/DX = 0.0 ! ! A14 A(3,6,8) 123.9279 -DE/DX = 0.0 ! ! A15 A(7,6,8) 120.7364 -DE/DX = 0.0 ! ! A16 A(1,9,10) 111.3726 -DE/DX = 0.0 ! ! A17 A(1,11,12) 110.3983 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -59.6162 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.5878 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 59.4108 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 57.0011 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -61.9705 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 176.0281 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 176.3379 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 57.3663 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -64.6351 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 52.0294 -DE/DX = 0.0 ! ! D11 D(3,1,9,10) -68.9514 -DE/DX = 0.0 ! ! D12 D(11,1,9,10) 166.9842 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -165.6799 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -39.2803 -DE/DX = 0.0 ! ! D15 D(9,1,11,12) 81.0128 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) -56.9901 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) 123.2224 -DE/DX = 0.0 ! ! D18 D(4,3,6,7) 61.5266 -DE/DX = 0.0 ! ! D19 D(4,3,6,8) -118.2609 -DE/DX = 0.0 ! ! D20 D(5,3,6,7) -179.4188 -DE/DX = 0.0 ! ! D21 D(5,3,6,8) 0.7937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477423 -0.504186 0.518554 2 1 0 0.075317 -1.516508 0.503145 3 6 0 -0.077565 0.360257 -0.598751 4 1 0 0.182140 -0.112677 -1.548672 5 1 0 0.365665 1.356632 -0.566156 6 6 0 -1.577777 0.467673 -0.506671 7 1 0 -2.123879 -0.496173 -0.521298 8 8 0 -2.170257 1.506086 -0.426191 9 8 0 1.928148 -0.650104 0.321581 10 8 0 2.193348 -1.372847 -0.723768 11 8 0 0.297026 0.005493 1.775205 12 1 0 0.430412 0.956356 1.773021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517776 2.181695 0.000000 4 H 2.124593 2.488394 1.092457 0.000000 5 H 2.156786 3.079389 1.090999 1.777045 0.000000 6 C 2.493881 2.772980 1.506868 2.126001 2.137932 7 H 2.801451 2.631925 2.219656 2.553486 3.103664 8 O 3.456001 3.878445 2.392083 3.068246 2.544175 9 O 1.471290 2.053438 2.427082 2.614425 2.693774 10 O 2.289615 2.451940 2.859427 2.512658 3.288666 11 O 1.368022 1.995940 2.429371 3.327960 2.704118 12 H 1.925897 2.802451 2.497735 3.498302 2.374060 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198254 2.005053 0.000000 9 O 3.771861 4.141626 4.690975 0.000000 10 O 4.201908 4.409989 5.236206 1.298246 0.000000 11 O 2.989223 3.374371 3.631172 2.281093 3.426474 12 H 3.077114 3.728022 3.449959 2.632604 3.842797 11 12 11 O 0.000000 12 H 0.960176 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 0.526371 0.375393 0.307116 2 1 0 0.659888 0.236376 1.379296 3 6 0 -0.474671 -0.598848 -0.286529 4 1 0 -0.107779 -1.610927 -0.100659 5 1 0 -0.563084 -0.446171 -1.363168 6 6 0 -1.826867 -0.448489 0.361245 7 1 0 -1.842190 -0.575937 1.461682 8 8 0 -2.834821 -0.211852 -0.241950 9 8 0 1.844292 0.117450 -0.293919 10 8 0 2.327149 -1.022816 0.096064 11 8 0 0.239035 1.693856 0.082219 12 1 0 -0.101073 1.815222 -0.807463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323997 1.5150429 1.2658395 ********************************************************************** 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 -- -19.38989 -19.34111 -19.30782 -19.27693 -10.43263 Alpha occ. eigenvalues -- -10.40362 -10.32861 -1.32988 -1.19821 -1.18107 Alpha occ. eigenvalues -- -0.98794 -0.90662 -0.78081 -0.71722 -0.66156 Alpha occ. eigenvalues -- -0.63960 -0.63035 -0.59594 -0.57782 -0.55904 Alpha occ. eigenvalues -- -0.53999 -0.51480 -0.49003 -0.46950 -0.44790 Alpha occ. eigenvalues -- -0.38713 -0.38351 -0.36404 Alpha virt. eigenvalues -- 0.02000 0.03044 0.03274 0.04143 0.05033 Alpha virt. eigenvalues -- 0.06072 0.08581 0.09410 0.09652 0.09830 Alpha virt. eigenvalues -- 0.10468 0.11242 0.12053 0.12923 0.13089 Alpha virt. eigenvalues -- 0.14063 0.14677 0.15395 0.15987 0.17091 Alpha virt. eigenvalues -- 0.17665 0.18407 0.19418 0.20581 0.20793 Alpha virt. eigenvalues -- 0.22152 0.22914 0.23589 0.23838 0.24676 Alpha virt. eigenvalues -- 0.25054 0.25338 0.25974 0.26245 0.27515 Alpha virt. eigenvalues -- 0.28233 0.29078 0.29293 0.29810 0.30916 Alpha virt. eigenvalues -- 0.31862 0.32391 0.33535 0.33928 0.34703 Alpha virt. eigenvalues -- 0.35611 0.35852 0.36614 0.37918 0.38634 Alpha virt. eigenvalues -- 0.39165 0.40349 0.40631 0.40875 0.42530 Alpha virt. eigenvalues -- 0.43216 0.43922 0.44715 0.46025 0.46679 Alpha virt. eigenvalues -- 0.47030 0.47290 0.49205 0.50092 0.50816 Alpha virt. eigenvalues -- 0.52034 0.52298 0.54239 0.54410 0.55543 Alpha virt. eigenvalues -- 0.57022 0.57689 0.59153 0.59609 0.61463 Alpha virt. eigenvalues -- 0.62449 0.63495 0.64801 0.65959 0.67818 Alpha virt. eigenvalues -- 0.68901 0.70205 0.70587 0.72691 0.73477 Alpha virt. eigenvalues -- 0.73994 0.74689 0.75395 0.75863 0.76198 Alpha virt. eigenvalues -- 0.77292 0.79561 0.79793 0.81130 0.81466 Alpha virt. eigenvalues -- 0.82085 0.83703 0.84169 0.85671 0.86004 Alpha virt. eigenvalues -- 0.87134 0.87331 0.87940 0.89800 0.91558 Alpha virt. eigenvalues -- 0.91992 0.92814 0.93144 0.94568 0.95431 Alpha virt. eigenvalues -- 0.96598 0.96808 0.97974 0.99303 1.00312 Alpha virt. eigenvalues -- 1.00774 1.01668 1.02121 1.03888 1.04779 Alpha virt. eigenvalues -- 1.05779 1.06368 1.08190 1.09755 1.10695 Alpha virt. eigenvalues -- 1.12078 1.13216 1.13734 1.15498 1.17431 Alpha virt. eigenvalues -- 1.19888 1.20442 1.20895 1.21803 1.23127 Alpha virt. eigenvalues -- 1.23505 1.26209 1.26828 1.27076 1.27365 Alpha virt. eigenvalues -- 1.30166 1.30790 1.32536 1.33478 1.36023 Alpha virt. eigenvalues -- 1.36810 1.36897 1.39904 1.40572 1.41858 Alpha virt. eigenvalues -- 1.42749 1.44076 1.44620 1.45923 1.46355 Alpha virt. eigenvalues -- 1.48686 1.49323 1.50911 1.53457 1.54112 Alpha virt. eigenvalues -- 1.54571 1.56896 1.57985 1.58794 1.59793 Alpha virt. eigenvalues -- 1.60742 1.60936 1.64382 1.65244 1.66387 Alpha virt. eigenvalues -- 1.67645 1.67964 1.69924 1.70546 1.71197 Alpha virt. eigenvalues -- 1.73800 1.76254 1.77551 1.79882 1.80497 Alpha virt. eigenvalues -- 1.81145 1.83508 1.86137 1.88492 1.89528 Alpha virt. eigenvalues -- 1.90080 1.92403 1.93915 1.95616 1.98922 Alpha virt. eigenvalues -- 2.00579 2.03021 2.04474 2.05783 2.08174 Alpha virt. eigenvalues -- 2.08818 2.10269 2.11558 2.12800 2.13811 Alpha virt. eigenvalues -- 2.17842 2.18754 2.21822 2.22793 2.23821 Alpha virt. eigenvalues -- 2.24854 2.27133 2.27869 2.29267 2.29490 Alpha virt. eigenvalues -- 2.32539 2.33594 2.36345 2.38217 2.39201 Alpha virt. eigenvalues -- 2.41203 2.42357 2.43521 2.45549 2.47381 Alpha virt. eigenvalues -- 2.48526 2.50393 2.53098 2.55991 2.58815 Alpha virt. eigenvalues -- 2.59937 2.61413 2.62909 2.65165 2.66203 Alpha virt. eigenvalues -- 2.67159 2.69933 2.71302 2.75823 2.75995 Alpha virt. eigenvalues -- 2.77806 2.79154 2.81549 2.83021 2.84185 Alpha virt. eigenvalues -- 2.85134 2.89429 2.92750 2.94639 2.96706 Alpha virt. eigenvalues -- 3.00916 3.02219 3.03595 3.04437 3.09344 Alpha virt. eigenvalues -- 3.14350 3.14969 3.16297 3.19365 3.21262 Alpha virt. eigenvalues -- 3.27478 3.28791 3.31698 3.32949 3.34116 Alpha virt. eigenvalues -- 3.35406 3.38910 3.42217 3.42421 3.45647 Alpha virt. eigenvalues -- 3.46282 3.49811 3.50779 3.53238 3.58320 Alpha virt. eigenvalues -- 3.61364 3.64653 3.65903 3.67614 3.71873 Alpha virt. eigenvalues -- 3.73116 3.76227 3.77811 3.80951 3.80984 Alpha virt. eigenvalues -- 3.83786 3.86863 3.88211 3.89141 3.92135 Alpha virt. eigenvalues -- 3.94887 3.98240 3.99071 4.01041 4.03898 Alpha virt. eigenvalues -- 4.04498 4.06890 4.09409 4.11589 4.16142 Alpha virt. eigenvalues -- 4.19337 4.20338 4.23632 4.24696 4.28586 Alpha virt. eigenvalues -- 4.32623 4.33689 4.34589 4.38998 4.39615 Alpha virt. eigenvalues -- 4.43591 4.45546 4.49403 4.52677 4.54121 Alpha virt. eigenvalues -- 4.57955 4.58680 4.61540 4.64899 4.66731 Alpha virt. eigenvalues -- 4.69307 4.71815 4.75433 4.76954 4.80844 Alpha virt. eigenvalues -- 4.83491 4.84873 4.87585 4.91165 4.92727 Alpha virt. eigenvalues -- 4.94657 4.96908 4.99972 5.08768 5.12292 Alpha virt. eigenvalues -- 5.15506 5.16683 5.19599 5.22217 5.24084 Alpha virt. eigenvalues -- 5.30873 5.33222 5.36138 5.39713 5.41779 Alpha virt. eigenvalues -- 5.52793 5.59897 5.64664 5.67476 5.75823 Alpha virt. eigenvalues -- 5.82465 5.86033 5.87078 5.92344 5.95828 Alpha virt. eigenvalues -- 6.09866 6.11430 6.14170 6.17503 6.20144 Alpha virt. eigenvalues -- 6.20569 6.22091 6.26376 6.31239 6.33751 Alpha virt. eigenvalues -- 6.40578 6.43069 6.50397 6.52291 6.53547 Alpha virt. eigenvalues -- 6.57376 6.58956 6.61270 6.63187 6.67243 Alpha virt. eigenvalues -- 6.69467 6.72444 6.74093 6.82176 6.83509 Alpha virt. eigenvalues -- 6.87887 6.89157 6.89580 6.93062 6.94189 Alpha virt. eigenvalues -- 7.01329 7.03961 7.06878 7.09578 7.11082 Alpha virt. eigenvalues -- 7.14341 7.18110 7.21036 7.22365 7.25474 Alpha virt. eigenvalues -- 7.26506 7.33975 7.36288 7.40018 7.43603 Alpha virt. eigenvalues -- 7.46946 7.49567 7.73412 7.79042 7.88876 Alpha virt. eigenvalues -- 8.19440 8.26190 13.16590 14.37107 15.06050 Alpha virt. eigenvalues -- 16.13671 16.36912 17.54039 18.26275 Beta occ. eigenvalues -- -19.38097 -19.32425 -19.30790 -19.27686 -10.43299 Beta occ. eigenvalues -- -10.40365 -10.32841 -1.30233 -1.19650 -1.18090 Beta occ. eigenvalues -- -0.95744 -0.89814 -0.77386 -0.71467 -0.65671 Beta occ. eigenvalues -- -0.62733 -0.61523 -0.58645 -0.56159 -0.53471 Beta occ. eigenvalues -- -0.52300 -0.51298 -0.48457 -0.45665 -0.44348 Beta occ. eigenvalues -- -0.36981 -0.36164 Beta virt. eigenvalues -- -0.04991 0.02158 0.03062 0.03296 0.04224 Beta virt. eigenvalues -- 0.05151 0.06105 0.08588 0.09385 0.09763 Beta virt. eigenvalues -- 0.09916 0.10501 0.11288 0.12077 0.12969 Beta virt. eigenvalues -- 0.13116 0.14206 0.14945 0.15433 0.16031 Beta virt. eigenvalues -- 0.17187 0.17807 0.18453 0.19600 0.20656 Beta virt. eigenvalues -- 0.21743 0.22198 0.23149 0.23730 0.24048 Beta virt. eigenvalues -- 0.24905 0.25175 0.25463 0.26037 0.26325 Beta virt. eigenvalues -- 0.27540 0.28333 0.29213 0.29438 0.29877 Beta virt. eigenvalues -- 0.31042 0.31903 0.32471 0.33639 0.34011 Beta virt. eigenvalues -- 0.34709 0.35649 0.35891 0.36629 0.38009 Beta virt. eigenvalues -- 0.38657 0.39210 0.40365 0.40670 0.40931 Beta virt. eigenvalues -- 0.42548 0.43250 0.44032 0.44720 0.46069 Beta virt. eigenvalues -- 0.46775 0.47057 0.47310 0.49323 0.50110 Beta virt. eigenvalues -- 0.50869 0.52069 0.52344 0.54335 0.54461 Beta virt. eigenvalues -- 0.55596 0.57066 0.57822 0.59245 0.59673 Beta virt. eigenvalues -- 0.61467 0.62484 0.63598 0.64928 0.65996 Beta virt. eigenvalues -- 0.67878 0.68918 0.70297 0.70689 0.72763 Beta virt. eigenvalues -- 0.73545 0.74132 0.74920 0.75698 0.76009 Beta virt. eigenvalues -- 0.76302 0.77501 0.79671 0.80124 0.81439 Beta virt. eigenvalues -- 0.81733 0.82251 0.83847 0.84236 0.85800 Beta virt. eigenvalues -- 0.86225 0.87240 0.87382 0.88050 0.89872 Beta virt. eigenvalues -- 0.91623 0.92088 0.92945 0.93348 0.94624 Beta virt. eigenvalues -- 0.95503 0.96665 0.96891 0.98179 0.99341 Beta virt. eigenvalues -- 1.00561 1.00848 1.01699 1.02294 1.04112 Beta virt. eigenvalues -- 1.04817 1.05806 1.06438 1.08308 1.09841 Beta virt. eigenvalues -- 1.10724 1.12174 1.13274 1.13894 1.15640 Beta virt. eigenvalues -- 1.17481 1.19944 1.20467 1.20912 1.21844 Beta virt. eigenvalues -- 1.23230 1.23545 1.26351 1.26911 1.27207 Beta virt. eigenvalues -- 1.27610 1.30215 1.30811 1.32667 1.33565 Beta virt. eigenvalues -- 1.36396 1.36874 1.37047 1.39973 1.40636 Beta virt. eigenvalues -- 1.41981 1.42909 1.44189 1.44753 1.46143 Beta virt. eigenvalues -- 1.46451 1.48704 1.49430 1.50936 1.53521 Beta virt. eigenvalues -- 1.54216 1.54668 1.57015 1.58042 1.58886 Beta virt. eigenvalues -- 1.59815 1.60873 1.60966 1.64570 1.65314 Beta virt. eigenvalues -- 1.66512 1.67801 1.68135 1.70049 1.70662 Beta virt. eigenvalues -- 1.71285 1.73990 1.76318 1.77621 1.80009 Beta virt. eigenvalues -- 1.80599 1.81343 1.83661 1.86403 1.88752 Beta virt. eigenvalues -- 1.89662 1.90280 1.92686 1.94187 1.95800 Beta virt. eigenvalues -- 1.99350 2.01514 2.03195 2.05217 2.06255 Beta virt. eigenvalues -- 2.08749 2.09605 2.10370 2.12155 2.13387 Beta virt. eigenvalues -- 2.14598 2.18481 2.19640 2.22403 2.23155 Beta virt. eigenvalues -- 2.24226 2.25071 2.27495 2.28360 2.29520 Beta virt. eigenvalues -- 2.30116 2.32980 2.33765 2.36692 2.38486 Beta virt. eigenvalues -- 2.39494 2.41469 2.42486 2.43845 2.45816 Beta virt. eigenvalues -- 2.47676 2.48776 2.50698 2.53336 2.56126 Beta virt. eigenvalues -- 2.59034 2.60176 2.61750 2.63086 2.65333 Beta virt. eigenvalues -- 2.66467 2.67383 2.70298 2.71644 2.75985 Beta virt. eigenvalues -- 2.76157 2.78010 2.79369 2.81887 2.83332 Beta virt. eigenvalues -- 2.84344 2.85338 2.89746 2.93098 2.94811 Beta virt. eigenvalues -- 2.96876 3.01204 3.02504 3.03778 3.04759 Beta virt. eigenvalues -- 3.09403 3.14522 3.16342 3.16401 3.19923 Beta virt. eigenvalues -- 3.21331 3.28175 3.28948 3.32161 3.33125 Beta virt. eigenvalues -- 3.34378 3.35511 3.39042 3.42330 3.42488 Beta virt. eigenvalues -- 3.45842 3.46584 3.49855 3.50876 3.53327 Beta virt. eigenvalues -- 3.58411 3.61430 3.64846 3.65966 3.67704 Beta virt. eigenvalues -- 3.71922 3.73200 3.76362 3.77984 3.80990 Beta virt. eigenvalues -- 3.81023 3.83819 3.87033 3.88410 3.89306 Beta virt. eigenvalues -- 3.92267 3.95057 3.98316 3.99124 4.01125 Beta virt. eigenvalues -- 4.03950 4.04556 4.07034 4.09738 4.11792 Beta virt. eigenvalues -- 4.16392 4.19563 4.20546 4.24211 4.25203 Beta virt. eigenvalues -- 4.28934 4.33661 4.34112 4.35357 4.39273 Beta virt. eigenvalues -- 4.39952 4.44573 4.45953 4.49680 4.52920 Beta virt. eigenvalues -- 4.54336 4.58131 4.59037 4.62326 4.65928 Beta virt. eigenvalues -- 4.66849 4.69823 4.72090 4.75622 4.77052 Beta virt. eigenvalues -- 4.80971 4.83851 4.85326 4.87820 4.91295 Beta virt. eigenvalues -- 4.92889 4.94799 4.97155 5.00090 5.08836 Beta virt. eigenvalues -- 5.12364 5.15557 5.16727 5.19655 5.22303 Beta virt. eigenvalues -- 5.24179 5.30934 5.33299 5.36213 5.39831 Beta virt. eigenvalues -- 5.41867 5.52924 5.60027 5.65416 5.67740 Beta virt. eigenvalues -- 5.75992 5.83327 5.87024 5.87624 5.93654 Beta virt. eigenvalues -- 5.96914 6.10293 6.12931 6.14832 6.18416 Beta virt. eigenvalues -- 6.22220 6.23629 6.24639 6.26419 6.31420 Beta virt. eigenvalues -- 6.34474 6.42126 6.46234 6.50740 6.52610 Beta virt. eigenvalues -- 6.55323 6.58296 6.60105 6.61804 6.64439 Beta virt. eigenvalues -- 6.68012 6.70595 6.77772 6.79180 6.82522 Beta virt. eigenvalues -- 6.84559 6.88333 6.90791 6.93170 6.93839 Beta virt. eigenvalues -- 6.94316 7.01781 7.04457 7.08081 7.11460 Beta virt. eigenvalues -- 7.12700 7.14790 7.19522 7.21722 7.23627 Beta virt. eigenvalues -- 7.26765 7.27057 7.34732 7.37955 7.40206 Beta virt. eigenvalues -- 7.44324 7.47354 7.50100 7.74287 7.79320 Beta virt. eigenvalues -- 7.89750 8.19933 8.26857 13.19506 14.38538 Beta virt. eigenvalues -- 15.06074 16.13688 16.36935 17.54020 18.26286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277962 0.312964 -0.081254 -0.041174 0.000124 0.032185 2 H 0.312964 0.407581 -0.026899 -0.010008 0.013735 -0.015072 3 C -0.081254 -0.026899 5.534542 0.421650 0.328019 0.109296 4 H -0.041174 -0.010008 0.421650 0.445461 -0.089673 0.008285 5 H 0.000124 0.013735 0.328019 -0.089673 0.600480 -0.083114 6 C 0.032185 -0.015072 0.109296 0.008285 -0.083114 5.324926 7 H 0.007485 -0.001436 -0.041380 -0.010896 0.012118 0.353205 8 O 0.014630 -0.000412 -0.049522 -0.014283 0.028401 0.119716 9 O 0.031748 -0.040141 0.064056 -0.001612 -0.018949 0.008314 10 O -0.077577 0.014142 0.015069 0.015147 -0.007677 -0.009865 11 O -0.099346 -0.000058 0.007124 0.000282 -0.003611 0.000302 12 H 0.080522 -0.015287 -0.035081 -0.000800 -0.000936 0.015831 7 8 9 10 11 12 1 C 0.007485 0.014630 0.031748 -0.077577 -0.099346 0.080522 2 H -0.001436 -0.000412 -0.040141 0.014142 -0.000058 -0.015287 3 C -0.041380 -0.049522 0.064056 0.015069 0.007124 -0.035081 4 H -0.010896 -0.014283 -0.001612 0.015147 0.000282 -0.000800 5 H 0.012118 0.028401 -0.018949 -0.007677 -0.003611 -0.000936 6 C 0.353205 0.119716 0.008314 -0.009865 0.000302 0.015831 7 H 0.438646 -0.131021 0.001613 -0.002642 -0.001483 0.004985 8 O -0.131021 8.781316 0.000008 0.001282 0.002961 -0.004841 9 O 0.001613 0.000008 8.448538 -0.289399 -0.055647 0.005611 10 O -0.002642 0.001282 -0.289399 8.679294 0.005786 -0.000727 11 O -0.001483 0.002961 -0.055647 0.005786 8.540665 0.173514 12 H 0.004985 -0.004841 0.005611 -0.000727 0.173514 0.624016 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000849 -0.008485 0.000227 -0.001040 0.000115 -0.002703 2 H -0.008485 0.015088 0.007578 -0.006195 -0.000032 -0.004514 3 C 0.000227 0.007578 0.022174 -0.012236 -0.001210 0.001807 4 H -0.001040 -0.006195 -0.012236 0.013126 -0.001153 0.005203 5 H 0.000115 -0.000032 -0.001210 -0.001153 0.001677 0.000437 6 C -0.002703 -0.004514 0.001807 0.005203 0.000437 -0.000641 7 H 0.000833 -0.001479 -0.000581 0.002076 0.000069 -0.002305 8 O 0.000169 0.000646 -0.001172 -0.001404 -0.000023 0.001723 9 O -0.018896 0.009120 -0.008453 0.004317 0.001888 0.001240 10 O 0.019593 -0.009876 0.006133 -0.007173 -0.000972 0.000014 11 O 0.000860 -0.000654 -0.002170 0.000526 -0.000031 -0.000064 12 H 0.002207 -0.003147 -0.000185 0.001113 0.000126 -0.000661 7 8 9 10 11 12 1 C 0.000833 0.000169 -0.018896 0.019593 0.000860 0.002207 2 H -0.001479 0.000646 0.009120 -0.009876 -0.000654 -0.003147 3 C -0.000581 -0.001172 -0.008453 0.006133 -0.002170 -0.000185 4 H 0.002076 -0.001404 0.004317 -0.007173 0.000526 0.001113 5 H 0.000069 -0.000023 0.001888 -0.000972 -0.000031 0.000126 6 C -0.002305 0.001723 0.001240 0.000014 -0.000064 -0.000661 7 H 0.002157 -0.000300 -0.000109 0.000123 -0.000075 0.000147 8 O -0.000300 0.003536 -0.000104 0.000051 -0.000133 -0.000044 9 O -0.000109 -0.000104 0.458566 -0.154826 0.001827 0.000434 10 O 0.000123 0.000051 -0.154826 0.849560 -0.000056 -0.000206 11 O -0.000075 -0.000133 0.001827 -0.000056 -0.001859 0.000645 12 H 0.000147 -0.000044 0.000434 -0.000206 0.000645 0.000310 Mulliken charges and spin densities: 1 2 1 C 0.541730 -0.007970 2 H 0.360890 -0.001951 3 C -0.245620 0.011911 4 H 0.277622 -0.002839 5 H 0.221082 0.000890 6 C 0.135992 -0.000463 7 H 0.370808 0.000556 8 O -0.748234 0.002945 9 O -0.154140 0.295003 10 O -0.342834 0.702363 11 O -0.570489 -0.001184 12 H 0.153194 0.000739 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.902620 -0.009921 3 C 0.253083 0.009962 6 C 0.506800 0.000093 8 O -0.748234 0.002945 9 O -0.154140 0.295003 10 O -0.342834 0.702363 11 O -0.417295 -0.000446 Electronic spatial extent (au): = 865.5997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2825 Y= -0.2398 Z= 0.3273 Tot= 0.4944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0036 YY= -40.6000 ZZ= -36.6456 XY= 1.6094 XZ= -1.3165 YZ= -2.6338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5872 YY= 3.8164 ZZ= 7.7708 XY= 1.6094 XZ= -1.3165 YZ= -2.6338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4145 YYY= -0.5062 ZZZ= -0.6607 XYY= -3.9809 XXY= 5.7744 XXZ= 8.2451 XZZ= 1.6200 YZZ= 3.2971 YYZ= -6.7311 XYZ= 2.3564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.9747 YYYY= -209.8941 ZZZZ= -71.2806 XXXY= 5.6760 XXXZ= -9.5324 YYYX= -6.5352 YYYZ= -12.8719 ZZZX= -0.0329 ZZZY= -2.7676 XXYY= -160.3699 XXZZ= -131.8383 YYZZ= -44.2517 XXYZ= -1.6051 YYXZ= 0.9644 ZZXY= -0.3209 N-N= 3.051950664701D+02 E-N=-1.592514286724D+03 KE= 4.158171650516D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01163 -13.06923 -4.66343 -4.35943 2 H(1) 0.00351 15.70983 5.60566 5.24024 3 C(13) 0.00279 3.13189 1.11754 1.04469 4 H(1) -0.00043 -1.91300 -0.68260 -0.63811 5 H(1) -0.00019 -0.84961 -0.30316 -0.28340 6 C(13) -0.00085 -0.95931 -0.34231 -0.31999 7 H(1) 0.00008 0.37211 0.13278 0.12412 8 O(17) 0.00010 -0.06252 -0.02231 -0.02085 9 O(17) 0.03957 -23.98549 -8.55862 -8.00070 10 O(17) 0.03968 -24.05277 -8.58263 -8.02314 11 O(17) -0.00088 0.53572 0.19116 0.17870 12 H(1) -0.00006 -0.27100 -0.09670 -0.09039 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013730 -0.003209 -0.010520 2 Atom 0.004077 -0.005435 0.001358 3 Atom 0.011789 0.002767 -0.014556 4 Atom 0.013832 -0.004487 -0.009345 5 Atom 0.006778 -0.005144 -0.001633 6 Atom 0.004624 -0.003816 -0.000808 7 Atom 0.002840 -0.001806 -0.001034 8 Atom -0.005571 0.008930 -0.003359 9 Atom -0.322437 -0.338962 0.661399 10 Atom -0.609679 -0.584545 1.194223 11 Atom -0.005960 0.008741 -0.002781 12 Atom 0.001886 0.002336 -0.004221 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010981 -0.006486 0.000964 2 Atom -0.006859 -0.013250 0.005335 3 Atom 0.012869 0.002615 0.002744 4 Atom 0.006590 0.000189 -0.000595 5 Atom 0.000267 0.005801 0.000101 6 Atom -0.001980 -0.001186 0.000923 7 Atom -0.000047 -0.001782 -0.000152 8 Atom -0.005168 -0.000062 0.011753 9 Atom 0.482620 0.801037 0.886579 10 Atom 0.932180 1.539953 1.598115 11 Atom -0.003518 0.006793 -0.002333 12 Atom -0.005859 0.001407 -0.001522 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0127 -1.706 -0.609 -0.569 0.3458 0.3097 0.8857 1 C(13) Bbb -0.0077 -1.031 -0.368 -0.344 0.3105 0.8530 -0.4194 Bcc 0.0204 2.737 0.977 0.913 0.8855 -0.4200 -0.1989 Baa -0.0108 -5.742 -2.049 -1.915 0.7062 0.2433 0.6649 2 H(1) Bbb -0.0083 -4.449 -1.587 -1.484 0.0691 0.9109 -0.4068 Bcc 0.0191 10.191 3.636 3.399 0.7046 -0.3332 -0.6265 Baa -0.0150 -2.013 -0.718 -0.672 -0.0356 -0.1273 0.9912 3 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 -0.5857 0.8063 0.0825 Bcc 0.0213 2.858 1.020 0.953 0.8098 0.5776 0.1033 Baa -0.0095 -5.059 -1.805 -1.687 -0.0652 0.2025 0.9771 4 H(1) Bbb -0.0065 -3.455 -1.233 -1.152 -0.2998 0.9300 -0.2127 Bcc 0.0160 8.514 3.038 2.840 0.9518 0.3068 -0.0001 Baa -0.0052 -2.749 -0.981 -0.917 -0.0425 0.9982 0.0414 5 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 -0.4527 -0.0561 0.8899 Bcc 0.0097 5.198 1.855 1.734 0.8906 0.0191 0.4543 Baa -0.0044 -0.588 -0.210 -0.196 0.1875 0.9643 -0.1868 6 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 0.2510 0.1369 0.9583 Bcc 0.0054 0.720 0.257 0.240 0.9497 -0.2266 -0.2163 Baa -0.0019 -1.030 -0.368 -0.344 0.2233 0.7856 0.5771 7 H(1) Bbb -0.0016 -0.856 -0.306 -0.286 0.2867 -0.6188 0.7314 Bcc 0.0035 1.886 0.673 0.629 0.9316 0.0021 -0.3634 Baa -0.0117 0.849 0.303 0.283 -0.4325 -0.5250 0.7331 8 O(17) Bbb -0.0052 0.376 0.134 0.125 0.8801 -0.0689 0.4698 Bcc 0.0169 -1.226 -0.437 -0.409 -0.1961 0.8483 0.4918 Baa -0.8583 62.103 22.160 20.715 -0.1189 0.8836 -0.4528 9 O(17) Bbb -0.7693 55.668 19.864 18.569 0.8938 -0.1033 -0.4364 Bcc 1.6276 -117.771 -42.024 -39.284 0.4324 0.4566 0.7775 Baa -1.5363 111.165 39.666 37.081 -0.4549 0.8563 -0.2446 10 O(17) Bbb -1.4888 107.732 38.441 35.935 0.7721 0.2424 -0.5875 Bcc 3.0251 -218.897 -78.108 -73.016 0.4438 0.4561 0.7714 Baa -0.0114 0.828 0.295 0.276 0.7937 0.0685 -0.6044 11 O(17) Bbb 0.0006 -0.047 -0.017 -0.016 0.5205 0.4377 0.7331 Bcc 0.0108 -0.781 -0.279 -0.260 -0.3147 0.8965 -0.3117 Baa -0.0046 -2.436 -0.869 -0.813 -0.0766 0.1523 0.9854 12 H(1) Bbb -0.0038 -2.001 -0.714 -0.668 0.7257 0.6862 -0.0497 Bcc 0.0083 4.437 1.583 1.480 -0.6837 0.7113 -0.1631 --------------------------------------------------------------------------------- 1\1\GINC-NODE376\FOpt\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\05-Jan-2016\0 \\# opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard req uired\\0,2\C,0.4774228678,-0.5041859474,0.5185543137\H,0.0753166142,-1 .5165078595,0.5031453653\C,-0.0775651119,0.3602565169,-0.5987513547\H, 0.1821403482,-0.1126770308,-1.5486718918\H,0.3656647714,1.3566317124,- 0.5661556116\C,-1.5777769724,0.4676725749,-0.5066707426\H,-2.123879165 3,-0.4961733053,-0.5212983951\O,-2.1702572525,1.5060856684,-0.42619058 21\O,1.9281481543,-0.6501039059,0.3215812067\O,2.1933479691,-1.3728470 377,-0.7237680837\O,0.2970259659,0.0054926162,1.7752046076\H,0.4304118 111,0.9563559987,1.7730211712\\Version=EM64L-G09RevD.01\State=2-A\HF=- 418.1023106\S2=0.75459\S2-1=0.\S2A=0.750014\RMSD=6.412e-09\RMSF=4.192e -07\Dipole=-0.1569587,-0.0709701,-0.0903672\Quadrupole=-4.4697678,1.89 71338,2.572634,6.7842433,0.8794791,1.4658843\PG=C01 [X(C3H5O4)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 1 days 0 hours 47 minutes 35.7 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 5 00:47:34 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "Conf-search-SYBYL-default11.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.4774228678,-0.5041859474,0.5185543137 H,0,0.0753166142,-1.5165078595,0.5031453653 C,0,-0.0775651119,0.3602565169,-0.5987513547 H,0,0.1821403482,-0.1126770308,-1.5486718918 H,0,0.3656647714,1.3566317124,-0.5661556116 C,0,-1.5777769724,0.4676725749,-0.5066707426 H,0,-2.1238791653,-0.4961733053,-0.5212983951 O,0,-2.1702572525,1.5060856684,-0.4261905821 O,0,1.9281481543,-0.6501039059,0.3215812067 O,0,2.1933479691,-1.3728470377,-0.7237680837 O,0,0.2970259659,0.0054926162,1.7752046076 H,0,0.4304118111,0.9563559987,1.7730211712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4713 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.368 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0925 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.091 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5069 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1079 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1983 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2982 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9602 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5742 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 105.6585 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.0915 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 108.571 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 114.57 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 106.8551 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 107.8552 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 110.4629 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 111.0793 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.9511 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 108.7034 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.727 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 115.3354 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 123.9279 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 120.7364 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 111.3726 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 110.3983 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -59.6162 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -178.5878 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 59.4108 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) 57.0011 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) -61.9705 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,6) 176.0281 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 176.3379 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) 57.3663 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -64.6351 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 52.0294 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,10) -68.9514 calculate D2E/DX2 analytically ! ! D12 D(11,1,9,10) 166.9842 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -165.6799 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -39.2803 calculate D2E/DX2 analytically ! ! D15 D(9,1,11,12) 81.0128 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) -56.9901 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,8) 123.2224 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,7) 61.5266 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,8) -118.2609 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,7) -179.4188 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,8) 0.7937 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 0.477423 -0.504186 0.518554 2 1 0 0.075317 -1.516508 0.503145 3 6 0 -0.077565 0.360257 -0.598751 4 1 0 0.182140 -0.112677 -1.548672 5 1 0 0.365665 1.356632 -0.566156 6 6 0 -1.577777 0.467673 -0.506671 7 1 0 -2.123879 -0.496173 -0.521298 8 8 0 -2.170257 1.506086 -0.426191 9 8 0 1.928148 -0.650104 0.321581 10 8 0 2.193348 -1.372847 -0.723768 11 8 0 0.297026 0.005493 1.775205 12 1 0 0.430412 0.956356 1.773021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089368 0.000000 3 C 1.517776 2.181695 0.000000 4 H 2.124593 2.488394 1.092457 0.000000 5 H 2.156786 3.079389 1.090999 1.777045 0.000000 6 C 2.493881 2.772980 1.506868 2.126001 2.137932 7 H 2.801451 2.631925 2.219656 2.553486 3.103664 8 O 3.456001 3.878445 2.392083 3.068246 2.544175 9 O 1.471290 2.053438 2.427082 2.614425 2.693774 10 O 2.289615 2.451940 2.859427 2.512658 3.288666 11 O 1.368022 1.995940 2.429371 3.327960 2.704118 12 H 1.925897 2.802451 2.497735 3.498302 2.374060 6 7 8 9 10 6 C 0.000000 7 H 1.107899 0.000000 8 O 1.198254 2.005053 0.000000 9 O 3.771861 4.141626 4.690975 0.000000 10 O 4.201908 4.409989 5.236206 1.298246 0.000000 11 O 2.989223 3.374371 3.631172 2.281093 3.426474 12 H 3.077114 3.728022 3.449959 2.632604 3.842797 11 12 11 O 0.000000 12 H 0.960176 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 0.526371 0.375393 0.307116 2 1 0 0.659888 0.236376 1.379296 3 6 0 -0.474671 -0.598848 -0.286529 4 1 0 -0.107779 -1.610927 -0.100659 5 1 0 -0.563084 -0.446171 -1.363168 6 6 0 -1.826867 -0.448489 0.361245 7 1 0 -1.842190 -0.575937 1.461682 8 8 0 -2.834821 -0.211852 -0.241950 9 8 0 1.844292 0.117450 -0.293919 10 8 0 2.327149 -1.022816 0.096064 11 8 0 0.239035 1.693856 0.082219 12 1 0 -0.101073 1.815222 -0.807463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323997 1.5150429 1.2658395 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 305.2000023074 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 305.1950664701 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "Conf-search-SYBYL-default11.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 = 0.7546 S= 0.5023 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) = -418.102310636 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.42128232D+02 **** Warning!!: The largest beta MO coefficient is 0.41204120D+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= 4.67D+01 1.53D+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= 8.45D+00 5.26D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 5.30D-01 1.39D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.27D-02 1.95D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 2.53D-04 2.26D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 3.79D-06 2.01D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 5.50D-08 2.89D-05. 33 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 6.88D-10 2.07D-06. 7 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 6.76D-12 1.82D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 7.69D-14 2.43D-08. 1 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 1.19D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 296 with 39 vectors. Isotropic polarizability for W= 0.000000 55.50 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 -- -19.38990 -19.34111 -19.30782 -19.27693 -10.43263 Alpha occ. eigenvalues -- -10.40362 -10.32861 -1.32988 -1.19821 -1.18107 Alpha occ. eigenvalues -- -0.98794 -0.90662 -0.78081 -0.71722 -0.66156 Alpha occ. eigenvalues -- -0.63960 -0.63035 -0.59594 -0.57782 -0.55904 Alpha occ. eigenvalues -- -0.53999 -0.51480 -0.49003 -0.46950 -0.44790 Alpha occ. eigenvalues -- -0.38713 -0.38351 -0.36404 Alpha virt. eigenvalues -- 0.02000 0.03044 0.03274 0.04143 0.05033 Alpha virt. eigenvalues -- 0.06072 0.08581 0.09410 0.09652 0.09830 Alpha virt. eigenvalues -- 0.10468 0.11242 0.12053 0.12923 0.13089 Alpha virt. eigenvalues -- 0.14063 0.14677 0.15395 0.15987 0.17091 Alpha virt. eigenvalues -- 0.17665 0.18407 0.19418 0.20581 0.20793 Alpha virt. eigenvalues -- 0.22152 0.22914 0.23589 0.23838 0.24676 Alpha virt. eigenvalues -- 0.25054 0.25338 0.25974 0.26245 0.27515 Alpha virt. eigenvalues -- 0.28233 0.29078 0.29293 0.29810 0.30916 Alpha virt. eigenvalues -- 0.31862 0.32391 0.33535 0.33928 0.34703 Alpha virt. eigenvalues -- 0.35611 0.35852 0.36614 0.37918 0.38634 Alpha virt. eigenvalues -- 0.39165 0.40349 0.40631 0.40875 0.42530 Alpha virt. eigenvalues -- 0.43216 0.43922 0.44715 0.46025 0.46679 Alpha virt. eigenvalues -- 0.47030 0.47290 0.49205 0.50092 0.50816 Alpha virt. eigenvalues -- 0.52034 0.52298 0.54239 0.54410 0.55543 Alpha virt. eigenvalues -- 0.57022 0.57689 0.59153 0.59609 0.61463 Alpha virt. eigenvalues -- 0.62449 0.63495 0.64801 0.65959 0.67818 Alpha virt. eigenvalues -- 0.68901 0.70205 0.70587 0.72691 0.73477 Alpha virt. eigenvalues -- 0.73994 0.74689 0.75395 0.75863 0.76198 Alpha virt. eigenvalues -- 0.77292 0.79561 0.79793 0.81130 0.81466 Alpha virt. eigenvalues -- 0.82085 0.83703 0.84169 0.85671 0.86004 Alpha virt. eigenvalues -- 0.87134 0.87331 0.87940 0.89800 0.91558 Alpha virt. eigenvalues -- 0.91992 0.92814 0.93144 0.94568 0.95431 Alpha virt. eigenvalues -- 0.96598 0.96808 0.97974 0.99303 1.00312 Alpha virt. eigenvalues -- 1.00774 1.01668 1.02121 1.03888 1.04779 Alpha virt. eigenvalues -- 1.05779 1.06368 1.08190 1.09754 1.10695 Alpha virt. eigenvalues -- 1.12078 1.13216 1.13734 1.15498 1.17431 Alpha virt. eigenvalues -- 1.19888 1.20442 1.20895 1.21803 1.23127 Alpha virt. eigenvalues -- 1.23505 1.26209 1.26828 1.27076 1.27365 Alpha virt. eigenvalues -- 1.30166 1.30790 1.32536 1.33478 1.36023 Alpha virt. eigenvalues -- 1.36810 1.36897 1.39904 1.40572 1.41858 Alpha virt. eigenvalues -- 1.42749 1.44076 1.44620 1.45923 1.46355 Alpha virt. eigenvalues -- 1.48686 1.49323 1.50911 1.53457 1.54112 Alpha virt. eigenvalues -- 1.54571 1.56896 1.57985 1.58794 1.59793 Alpha virt. eigenvalues -- 1.60742 1.60936 1.64382 1.65244 1.66387 Alpha virt. eigenvalues -- 1.67645 1.67964 1.69924 1.70546 1.71197 Alpha virt. eigenvalues -- 1.73800 1.76254 1.77551 1.79882 1.80496 Alpha virt. eigenvalues -- 1.81145 1.83508 1.86137 1.88492 1.89528 Alpha virt. eigenvalues -- 1.90080 1.92403 1.93915 1.95616 1.98922 Alpha virt. eigenvalues -- 2.00579 2.03021 2.04474 2.05783 2.08174 Alpha virt. eigenvalues -- 2.08818 2.10269 2.11558 2.12800 2.13811 Alpha virt. eigenvalues -- 2.17842 2.18754 2.21822 2.22793 2.23821 Alpha virt. eigenvalues -- 2.24854 2.27133 2.27869 2.29267 2.29490 Alpha virt. eigenvalues -- 2.32539 2.33594 2.36345 2.38217 2.39201 Alpha virt. eigenvalues -- 2.41203 2.42356 2.43521 2.45549 2.47381 Alpha virt. eigenvalues -- 2.48526 2.50393 2.53098 2.55991 2.58815 Alpha virt. eigenvalues -- 2.59937 2.61413 2.62909 2.65165 2.66203 Alpha virt. eigenvalues -- 2.67159 2.69933 2.71302 2.75823 2.75995 Alpha virt. eigenvalues -- 2.77806 2.79154 2.81549 2.83021 2.84185 Alpha virt. eigenvalues -- 2.85134 2.89429 2.92750 2.94639 2.96706 Alpha virt. eigenvalues -- 3.00916 3.02219 3.03595 3.04437 3.09344 Alpha virt. eigenvalues -- 3.14350 3.14969 3.16297 3.19365 3.21262 Alpha virt. eigenvalues -- 3.27478 3.28791 3.31698 3.32949 3.34116 Alpha virt. eigenvalues -- 3.35406 3.38910 3.42217 3.42421 3.45647 Alpha virt. eigenvalues -- 3.46282 3.49811 3.50779 3.53238 3.58320 Alpha virt. eigenvalues -- 3.61364 3.64653 3.65903 3.67614 3.71873 Alpha virt. eigenvalues -- 3.73116 3.76227 3.77811 3.80951 3.80984 Alpha virt. eigenvalues -- 3.83786 3.86863 3.88211 3.89141 3.92135 Alpha virt. eigenvalues -- 3.94887 3.98240 3.99071 4.01041 4.03898 Alpha virt. eigenvalues -- 4.04498 4.06890 4.09409 4.11589 4.16142 Alpha virt. eigenvalues -- 4.19337 4.20338 4.23632 4.24696 4.28586 Alpha virt. eigenvalues -- 4.32623 4.33689 4.34589 4.38998 4.39615 Alpha virt. eigenvalues -- 4.43591 4.45546 4.49403 4.52677 4.54121 Alpha virt. eigenvalues -- 4.57955 4.58680 4.61540 4.64899 4.66731 Alpha virt. eigenvalues -- 4.69307 4.71815 4.75433 4.76954 4.80844 Alpha virt. eigenvalues -- 4.83491 4.84873 4.87585 4.91165 4.92727 Alpha virt. eigenvalues -- 4.94657 4.96908 4.99972 5.08768 5.12292 Alpha virt. eigenvalues -- 5.15506 5.16683 5.19599 5.22217 5.24084 Alpha virt. eigenvalues -- 5.30873 5.33222 5.36138 5.39713 5.41779 Alpha virt. eigenvalues -- 5.52793 5.59897 5.64664 5.67476 5.75823 Alpha virt. eigenvalues -- 5.82465 5.86033 5.87078 5.92344 5.95828 Alpha virt. eigenvalues -- 6.09866 6.11430 6.14170 6.17503 6.20144 Alpha virt. eigenvalues -- 6.20569 6.22091 6.26376 6.31239 6.33751 Alpha virt. eigenvalues -- 6.40578 6.43069 6.50397 6.52291 6.53547 Alpha virt. eigenvalues -- 6.57376 6.58956 6.61270 6.63187 6.67243 Alpha virt. eigenvalues -- 6.69467 6.72444 6.74093 6.82176 6.83509 Alpha virt. eigenvalues -- 6.87887 6.89157 6.89580 6.93062 6.94189 Alpha virt. eigenvalues -- 7.01329 7.03961 7.06878 7.09578 7.11082 Alpha virt. eigenvalues -- 7.14341 7.18110 7.21035 7.22365 7.25474 Alpha virt. eigenvalues -- 7.26506 7.33975 7.36288 7.40018 7.43603 Alpha virt. eigenvalues -- 7.46946 7.49567 7.73412 7.79042 7.88876 Alpha virt. eigenvalues -- 8.19440 8.26190 13.16590 14.37106 15.06050 Alpha virt. eigenvalues -- 16.13671 16.36912 17.54039 18.26275 Beta occ. eigenvalues -- -19.38098 -19.32425 -19.30790 -19.27686 -10.43299 Beta occ. eigenvalues -- -10.40365 -10.32841 -1.30233 -1.19650 -1.18090 Beta occ. eigenvalues -- -0.95744 -0.89814 -0.77386 -0.71467 -0.65671 Beta occ. eigenvalues -- -0.62733 -0.61523 -0.58645 -0.56159 -0.53471 Beta occ. eigenvalues -- -0.52300 -0.51298 -0.48457 -0.45665 -0.44348 Beta occ. eigenvalues -- -0.36981 -0.36164 Beta virt. eigenvalues -- -0.04990 0.02158 0.03062 0.03296 0.04224 Beta virt. eigenvalues -- 0.05151 0.06105 0.08588 0.09385 0.09763 Beta virt. eigenvalues -- 0.09916 0.10501 0.11288 0.12077 0.12969 Beta virt. eigenvalues -- 0.13116 0.14206 0.14945 0.15433 0.16031 Beta virt. eigenvalues -- 0.17187 0.17807 0.18453 0.19600 0.20656 Beta virt. eigenvalues -- 0.21743 0.22198 0.23149 0.23730 0.24048 Beta virt. eigenvalues -- 0.24905 0.25175 0.25463 0.26037 0.26325 Beta virt. eigenvalues -- 0.27540 0.28333 0.29213 0.29438 0.29877 Beta virt. eigenvalues -- 0.31042 0.31903 0.32471 0.33639 0.34011 Beta virt. eigenvalues -- 0.34709 0.35649 0.35891 0.36629 0.38009 Beta virt. eigenvalues -- 0.38657 0.39210 0.40365 0.40670 0.40931 Beta virt. eigenvalues -- 0.42548 0.43250 0.44033 0.44720 0.46069 Beta virt. eigenvalues -- 0.46775 0.47057 0.47310 0.49323 0.50110 Beta virt. eigenvalues -- 0.50869 0.52069 0.52344 0.54335 0.54461 Beta virt. eigenvalues -- 0.55596 0.57066 0.57822 0.59245 0.59673 Beta virt. eigenvalues -- 0.61467 0.62484 0.63598 0.64928 0.65996 Beta virt. eigenvalues -- 0.67878 0.68918 0.70297 0.70688 0.72763 Beta virt. eigenvalues -- 0.73545 0.74132 0.74920 0.75698 0.76009 Beta virt. eigenvalues -- 0.76302 0.77501 0.79671 0.80124 0.81439 Beta virt. eigenvalues -- 0.81733 0.82251 0.83847 0.84236 0.85800 Beta virt. eigenvalues -- 0.86225 0.87240 0.87382 0.88050 0.89872 Beta virt. eigenvalues -- 0.91623 0.92088 0.92945 0.93348 0.94624 Beta virt. eigenvalues -- 0.95503 0.96665 0.96891 0.98179 0.99341 Beta virt. eigenvalues -- 1.00561 1.00848 1.01699 1.02294 1.04112 Beta virt. eigenvalues -- 1.04817 1.05806 1.06438 1.08308 1.09841 Beta virt. eigenvalues -- 1.10724 1.12174 1.13274 1.13894 1.15640 Beta virt. eigenvalues -- 1.17481 1.19944 1.20467 1.20912 1.21844 Beta virt. eigenvalues -- 1.23230 1.23545 1.26351 1.26911 1.27207 Beta virt. eigenvalues -- 1.27610 1.30215 1.30811 1.32667 1.33565 Beta virt. eigenvalues -- 1.36396 1.36874 1.37047 1.39973 1.40636 Beta virt. eigenvalues -- 1.41981 1.42909 1.44189 1.44753 1.46143 Beta virt. eigenvalues -- 1.46451 1.48704 1.49430 1.50936 1.53521 Beta virt. eigenvalues -- 1.54216 1.54668 1.57015 1.58042 1.58886 Beta virt. eigenvalues -- 1.59815 1.60873 1.60966 1.64570 1.65314 Beta virt. eigenvalues -- 1.66512 1.67801 1.68135 1.70049 1.70662 Beta virt. eigenvalues -- 1.71285 1.73990 1.76318 1.77621 1.80009 Beta virt. eigenvalues -- 1.80599 1.81343 1.83661 1.86403 1.88752 Beta virt. eigenvalues -- 1.89662 1.90280 1.92686 1.94187 1.95800 Beta virt. eigenvalues -- 1.99350 2.01514 2.03195 2.05217 2.06255 Beta virt. eigenvalues -- 2.08749 2.09605 2.10370 2.12155 2.13387 Beta virt. eigenvalues -- 2.14598 2.18481 2.19640 2.22403 2.23155 Beta virt. eigenvalues -- 2.24226 2.25071 2.27495 2.28360 2.29520 Beta virt. eigenvalues -- 2.30116 2.32980 2.33765 2.36692 2.38486 Beta virt. eigenvalues -- 2.39494 2.41469 2.42486 2.43845 2.45816 Beta virt. eigenvalues -- 2.47676 2.48776 2.50698 2.53336 2.56126 Beta virt. eigenvalues -- 2.59033 2.60175 2.61750 2.63086 2.65333 Beta virt. eigenvalues -- 2.66467 2.67383 2.70298 2.71644 2.75985 Beta virt. eigenvalues -- 2.76157 2.78010 2.79369 2.81887 2.83332 Beta virt. eigenvalues -- 2.84344 2.85338 2.89746 2.93098 2.94811 Beta virt. eigenvalues -- 2.96876 3.01204 3.02504 3.03778 3.04759 Beta virt. eigenvalues -- 3.09403 3.14522 3.16342 3.16401 3.19923 Beta virt. eigenvalues -- 3.21331 3.28175 3.28948 3.32161 3.33125 Beta virt. eigenvalues -- 3.34378 3.35511 3.39042 3.42330 3.42488 Beta virt. eigenvalues -- 3.45842 3.46584 3.49855 3.50876 3.53327 Beta virt. eigenvalues -- 3.58411 3.61430 3.64846 3.65966 3.67704 Beta virt. eigenvalues -- 3.71922 3.73200 3.76362 3.77984 3.80990 Beta virt. eigenvalues -- 3.81023 3.83819 3.87033 3.88410 3.89306 Beta virt. eigenvalues -- 3.92267 3.95057 3.98316 3.99124 4.01125 Beta virt. eigenvalues -- 4.03950 4.04556 4.07034 4.09738 4.11792 Beta virt. eigenvalues -- 4.16392 4.19563 4.20546 4.24211 4.25203 Beta virt. eigenvalues -- 4.28934 4.33661 4.34112 4.35357 4.39273 Beta virt. eigenvalues -- 4.39952 4.44573 4.45953 4.49680 4.52920 Beta virt. eigenvalues -- 4.54336 4.58131 4.59037 4.62326 4.65928 Beta virt. eigenvalues -- 4.66849 4.69823 4.72089 4.75622 4.77052 Beta virt. eigenvalues -- 4.80971 4.83851 4.85326 4.87820 4.91295 Beta virt. eigenvalues -- 4.92889 4.94799 4.97155 5.00090 5.08836 Beta virt. eigenvalues -- 5.12364 5.15557 5.16727 5.19655 5.22303 Beta virt. eigenvalues -- 5.24179 5.30934 5.33299 5.36213 5.39831 Beta virt. eigenvalues -- 5.41867 5.52924 5.60027 5.65416 5.67740 Beta virt. eigenvalues -- 5.75992 5.83327 5.87024 5.87624 5.93654 Beta virt. eigenvalues -- 5.96914 6.10293 6.12931 6.14832 6.18416 Beta virt. eigenvalues -- 6.22220 6.23629 6.24639 6.26419 6.31420 Beta virt. eigenvalues -- 6.34474 6.42126 6.46234 6.50740 6.52610 Beta virt. eigenvalues -- 6.55323 6.58296 6.60105 6.61804 6.64439 Beta virt. eigenvalues -- 6.68012 6.70595 6.77772 6.79180 6.82522 Beta virt. eigenvalues -- 6.84559 6.88333 6.90790 6.93170 6.93839 Beta virt. eigenvalues -- 6.94316 7.01781 7.04457 7.08081 7.11460 Beta virt. eigenvalues -- 7.12700 7.14790 7.19522 7.21722 7.23627 Beta virt. eigenvalues -- 7.26765 7.27057 7.34732 7.37955 7.40206 Beta virt. eigenvalues -- 7.44323 7.47354 7.50100 7.74287 7.79320 Beta virt. eigenvalues -- 7.89750 8.19933 8.26857 13.19507 14.38538 Beta virt. eigenvalues -- 15.06074 16.13688 16.36935 17.54020 18.26286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277962 0.312964 -0.081254 -0.041174 0.000124 0.032185 2 H 0.312964 0.407581 -0.026899 -0.010008 0.013735 -0.015072 3 C -0.081254 -0.026899 5.534542 0.421650 0.328019 0.109297 4 H -0.041174 -0.010008 0.421650 0.445461 -0.089673 0.008285 5 H 0.000124 0.013735 0.328019 -0.089673 0.600480 -0.083114 6 C 0.032185 -0.015072 0.109297 0.008285 -0.083114 5.324924 7 H 0.007485 -0.001437 -0.041380 -0.010896 0.012118 0.353205 8 O 0.014630 -0.000412 -0.049522 -0.014283 0.028401 0.119716 9 O 0.031748 -0.040141 0.064056 -0.001612 -0.018949 0.008314 10 O -0.077577 0.014142 0.015069 0.015147 -0.007677 -0.009865 11 O -0.099346 -0.000058 0.007124 0.000282 -0.003611 0.000302 12 H 0.080522 -0.015287 -0.035081 -0.000800 -0.000936 0.015831 7 8 9 10 11 12 1 C 0.007485 0.014630 0.031748 -0.077577 -0.099346 0.080522 2 H -0.001437 -0.000412 -0.040141 0.014142 -0.000058 -0.015287 3 C -0.041380 -0.049522 0.064056 0.015069 0.007124 -0.035081 4 H -0.010896 -0.014283 -0.001612 0.015147 0.000282 -0.000800 5 H 0.012118 0.028401 -0.018949 -0.007677 -0.003611 -0.000936 6 C 0.353205 0.119716 0.008314 -0.009865 0.000302 0.015831 7 H 0.438646 -0.131021 0.001613 -0.002642 -0.001483 0.004985 8 O -0.131021 8.781317 0.000008 0.001282 0.002961 -0.004841 9 O 0.001613 0.000008 8.448543 -0.289399 -0.055647 0.005611 10 O -0.002642 0.001282 -0.289399 8.679291 0.005786 -0.000727 11 O -0.001483 0.002961 -0.055647 0.005786 8.540664 0.173514 12 H 0.004985 -0.004841 0.005611 -0.000727 0.173514 0.624016 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000849 -0.008485 0.000227 -0.001040 0.000115 -0.002703 2 H -0.008485 0.015088 0.007578 -0.006195 -0.000032 -0.004514 3 C 0.000227 0.007578 0.022174 -0.012236 -0.001210 0.001807 4 H -0.001040 -0.006195 -0.012236 0.013126 -0.001153 0.005203 5 H 0.000115 -0.000032 -0.001210 -0.001153 0.001677 0.000437 6 C -0.002703 -0.004514 0.001807 0.005203 0.000437 -0.000641 7 H 0.000833 -0.001479 -0.000581 0.002076 0.000069 -0.002305 8 O 0.000169 0.000646 -0.001172 -0.001404 -0.000023 0.001723 9 O -0.018896 0.009120 -0.008453 0.004317 0.001888 0.001240 10 O 0.019593 -0.009876 0.006133 -0.007173 -0.000972 0.000014 11 O 0.000860 -0.000654 -0.002170 0.000526 -0.000031 -0.000064 12 H 0.002207 -0.003147 -0.000185 0.001113 0.000126 -0.000661 7 8 9 10 11 12 1 C 0.000833 0.000169 -0.018896 0.019593 0.000860 0.002207 2 H -0.001479 0.000646 0.009120 -0.009876 -0.000654 -0.003147 3 C -0.000581 -0.001172 -0.008453 0.006133 -0.002170 -0.000185 4 H 0.002076 -0.001404 0.004317 -0.007173 0.000526 0.001113 5 H 0.000069 -0.000023 0.001888 -0.000972 -0.000031 0.000126 6 C -0.002305 0.001723 0.001240 0.000014 -0.000064 -0.000661 7 H 0.002157 -0.000300 -0.000109 0.000123 -0.000075 0.000147 8 O -0.000300 0.003536 -0.000104 0.000051 -0.000133 -0.000044 9 O -0.000109 -0.000104 0.458564 -0.154826 0.001827 0.000434 10 O 0.000123 0.000051 -0.154826 0.849561 -0.000056 -0.000206 11 O -0.000075 -0.000133 0.001827 -0.000056 -0.001859 0.000645 12 H 0.000147 -0.000044 0.000434 -0.000206 0.000645 0.000310 Mulliken charges and spin densities: 1 2 1 C 0.541730 -0.007970 2 H 0.360890 -0.001951 3 C -0.245620 0.011911 4 H 0.277622 -0.002839 5 H 0.221082 0.000890 6 C 0.135993 -0.000463 7 H 0.370808 0.000556 8 O -0.748235 0.002945 9 O -0.154144 0.295002 10 O -0.342830 0.702365 11 O -0.570489 -0.001184 12 H 0.153194 0.000739 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.902620 -0.009921 3 C 0.253084 0.009962 6 C 0.506801 0.000093 8 O -0.748235 0.002945 9 O -0.154144 0.295002 10 O -0.342830 0.702365 11 O -0.417295 -0.000446 APT charges: 1 1 C 0.873867 2 H -0.019126 3 C -0.195570 4 H 0.057501 5 H 0.009552 6 C 0.784756 7 H -0.052579 8 O -0.650338 9 O -0.366738 10 O -0.105502 11 O -0.619274 12 H 0.283452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.854741 3 C -0.128518 6 C 0.732177 8 O -0.650338 9 O -0.366738 10 O -0.105502 11 O -0.335822 Electronic spatial extent (au): = 865.5997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2825 Y= -0.2398 Z= 0.3273 Tot= 0.4944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0036 YY= -40.6000 ZZ= -36.6456 XY= 1.6094 XZ= -1.3165 YZ= -2.6338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5872 YY= 3.8164 ZZ= 7.7708 XY= 1.6094 XZ= -1.3165 YZ= -2.6338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4146 YYY= -0.5062 ZZZ= -0.6607 XYY= -3.9808 XXY= 5.7743 XXZ= 8.2452 XZZ= 1.6200 YZZ= 3.2971 YYZ= -6.7311 XYZ= 2.3564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.9746 YYYY= -209.8940 ZZZZ= -71.2806 XXXY= 5.6758 XXXZ= -9.5324 YYYX= -6.5353 YYYZ= -12.8719 ZZZX= -0.0329 ZZZY= -2.7675 XXYY= -160.3698 XXZZ= -131.8383 YYZZ= -44.2517 XXYZ= -1.6051 YYXZ= 0.9644 ZZXY= -0.3209 N-N= 3.051950664701D+02 E-N=-1.592514309056D+03 KE= 4.158171729540D+02 Exact polarizability: 66.161 -5.890 51.609 1.903 -2.589 48.743 Approx polarizability: 63.546 -7.380 57.705 4.348 -4.071 54.973 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01163 -13.06924 -4.66343 -4.35943 2 H(1) 0.00351 15.70977 5.60564 5.24021 3 C(13) 0.00279 3.13184 1.11752 1.04467 4 H(1) -0.00043 -1.91300 -0.68260 -0.63811 5 H(1) -0.00019 -0.84961 -0.30316 -0.28340 6 C(13) -0.00085 -0.95932 -0.34231 -0.31999 7 H(1) 0.00008 0.37211 0.13278 0.12412 8 O(17) 0.00010 -0.06252 -0.02231 -0.02085 9 O(17) 0.03957 -23.98541 -8.55859 -8.00067 10 O(17) 0.03968 -24.05288 -8.58267 -8.02318 11 O(17) -0.00088 0.53572 0.19116 0.17870 12 H(1) -0.00006 -0.27100 -0.09670 -0.09039 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013730 -0.003209 -0.010520 2 Atom 0.004077 -0.005435 0.001358 3 Atom 0.011788 0.002767 -0.014556 4 Atom 0.013833 -0.004487 -0.009345 5 Atom 0.006778 -0.005144 -0.001633 6 Atom 0.004624 -0.003816 -0.000808 7 Atom 0.002840 -0.001806 -0.001034 8 Atom -0.005571 0.008930 -0.003359 9 Atom -0.322436 -0.338961 0.661397 10 Atom -0.609679 -0.584545 1.194224 11 Atom -0.005960 0.008741 -0.002781 12 Atom 0.001886 0.002336 -0.004221 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010981 -0.006486 0.000964 2 Atom -0.006859 -0.013250 0.005335 3 Atom 0.012869 0.002615 0.002744 4 Atom 0.006590 0.000189 -0.000595 5 Atom 0.000267 0.005801 0.000101 6 Atom -0.001980 -0.001186 0.000923 7 Atom -0.000047 -0.001782 -0.000152 8 Atom -0.005168 -0.000062 0.011753 9 Atom 0.482619 0.801035 0.886577 10 Atom 0.932181 1.539954 1.598117 11 Atom -0.003518 0.006793 -0.002333 12 Atom -0.005859 0.001407 -0.001522 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0127 -1.706 -0.609 -0.569 0.3458 0.3097 0.8857 1 C(13) Bbb -0.0077 -1.031 -0.368 -0.344 0.3105 0.8530 -0.4194 Bcc 0.0204 2.737 0.977 0.913 0.8855 -0.4200 -0.1989 Baa -0.0108 -5.742 -2.049 -1.915 0.7062 0.2433 0.6649 2 H(1) Bbb -0.0083 -4.449 -1.587 -1.484 0.0691 0.9109 -0.4068 Bcc 0.0191 10.191 3.636 3.399 0.7046 -0.3332 -0.6265 Baa -0.0150 -2.013 -0.718 -0.672 -0.0356 -0.1273 0.9912 3 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 -0.5857 0.8063 0.0825 Bcc 0.0213 2.858 1.020 0.953 0.8098 0.5776 0.1033 Baa -0.0095 -5.059 -1.805 -1.687 -0.0652 0.2025 0.9771 4 H(1) Bbb -0.0065 -3.455 -1.233 -1.152 -0.2998 0.9300 -0.2127 Bcc 0.0160 8.514 3.038 2.840 0.9518 0.3068 -0.0001 Baa -0.0052 -2.749 -0.981 -0.917 -0.0425 0.9982 0.0414 5 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 -0.4527 -0.0561 0.8899 Bcc 0.0097 5.198 1.855 1.734 0.8906 0.0191 0.4543 Baa -0.0044 -0.588 -0.210 -0.196 0.1875 0.9643 -0.1868 6 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 0.2510 0.1369 0.9583 Bcc 0.0054 0.720 0.257 0.240 0.9497 -0.2266 -0.2163 Baa -0.0019 -1.030 -0.368 -0.344 0.2233 0.7856 0.5771 7 H(1) Bbb -0.0016 -0.856 -0.306 -0.286 0.2867 -0.6188 0.7314 Bcc 0.0035 1.886 0.673 0.629 0.9316 0.0021 -0.3634 Baa -0.0117 0.849 0.303 0.283 -0.4325 -0.5250 0.7331 8 O(17) Bbb -0.0052 0.376 0.134 0.125 0.8801 -0.0689 0.4698 Bcc 0.0169 -1.226 -0.437 -0.409 -0.1961 0.8483 0.4918 Baa -0.8583 62.103 22.160 20.715 -0.1189 0.8836 -0.4528 9 O(17) Bbb -0.7693 55.668 19.864 18.569 0.8938 -0.1033 -0.4364 Bcc 1.6276 -117.771 -42.024 -39.284 0.4324 0.4566 0.7775 Baa -1.5363 111.165 39.667 37.081 -0.4549 0.8563 -0.2446 10 O(17) Bbb -1.4888 107.732 38.441 35.936 0.7721 0.2424 -0.5875 Bcc 3.0251 -218.897 -78.108 -73.016 0.4438 0.4561 0.7714 Baa -0.0114 0.828 0.295 0.276 0.7937 0.0685 -0.6044 11 O(17) Bbb 0.0006 -0.047 -0.017 -0.016 0.5205 0.4377 0.7331 Bcc 0.0108 -0.781 -0.279 -0.260 -0.3147 0.8965 -0.3117 Baa -0.0046 -2.436 -0.869 -0.813 -0.0766 0.1523 0.9854 12 H(1) Bbb -0.0038 -2.001 -0.714 -0.668 0.7257 0.6862 -0.0497 Bcc 0.0083 4.437 1.583 1.480 -0.6837 0.7113 -0.1631 --------------------------------------------------------------------------------- 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 --- -11.2092 -0.9168 -0.0009 -0.0005 0.0006 2.4653 Low frequencies --- 52.0306 84.7709 110.0763 Diagonal vibrational polarizability: 54.4398021 126.5981384 45.5275085 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 -- 52.0169 84.7428 110.0763 Red. masses -- 6.1134 3.2087 7.2922 Frc consts -- 0.0097 0.0136 0.0521 IR Inten -- 14.0450 10.3252 2.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 0.04 -0.01 0.10 -0.04 0.12 0.06 2 1 0.04 -0.06 0.00 0.14 0.06 0.09 -0.20 0.30 0.10 3 6 0.03 -0.22 0.07 0.02 -0.08 0.23 0.12 -0.04 0.06 4 1 0.06 -0.18 0.18 -0.07 -0.07 0.49 0.26 0.02 0.12 5 1 0.07 -0.30 0.05 0.15 -0.32 0.19 0.14 -0.08 0.05 6 6 0.01 -0.12 0.00 -0.04 0.17 0.03 0.09 -0.17 0.02 7 1 -0.13 -0.52 -0.05 -0.18 0.58 0.08 0.02 -0.49 -0.02 8 8 0.13 0.40 -0.01 0.03 -0.06 -0.18 0.14 0.07 0.02 9 8 -0.05 0.01 -0.07 -0.02 0.03 -0.03 0.09 0.15 0.30 10 8 0.14 0.13 0.04 0.02 -0.01 -0.17 -0.29 -0.19 -0.24 11 8 -0.19 -0.14 -0.02 -0.04 -0.03 0.05 -0.08 0.07 -0.18 12 1 -0.37 -0.21 0.03 -0.07 -0.09 0.05 0.04 -0.09 -0.25 4 5 6 A A A Frequencies -- 220.1312 278.7814 364.2157 Red. masses -- 3.7892 4.5727 1.2697 Frc consts -- 0.1082 0.2094 0.0992 IR Inten -- 7.9290 1.8878 102.5435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.06 0.03 0.03 -0.06 0.03 0.01 0.01 2 1 -0.21 -0.16 -0.04 0.14 -0.06 -0.09 0.07 0.00 0.01 3 6 -0.01 -0.06 -0.17 0.12 0.00 -0.07 -0.01 0.06 0.01 4 1 -0.15 -0.12 -0.17 0.14 0.02 -0.03 -0.04 0.04 -0.09 5 1 -0.02 -0.04 -0.17 0.10 -0.03 -0.07 -0.02 0.14 0.02 6 6 0.08 0.22 -0.02 0.21 0.09 -0.01 -0.04 0.01 0.00 7 1 0.31 0.70 0.04 0.30 0.35 0.03 -0.06 -0.06 -0.01 8 8 -0.04 0.01 0.11 0.18 -0.03 0.01 -0.04 -0.01 -0.01 9 8 0.10 0.08 0.17 -0.05 -0.05 -0.16 0.07 0.00 0.03 10 8 0.07 0.00 -0.04 -0.25 -0.05 0.13 0.04 -0.03 -0.01 11 8 -0.15 -0.13 -0.02 -0.15 0.02 0.11 0.00 -0.01 -0.04 12 1 0.10 -0.10 -0.11 -0.61 0.05 0.29 -0.91 -0.19 0.28 7 8 9 A A A Frequencies -- 451.7056 484.6632 536.2137 Red. masses -- 2.6348 5.1698 3.7685 Frc consts -- 0.3167 0.7155 0.6384 IR Inten -- 10.3878 18.9088 3.6166 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.09 0.14 0.10 -0.13 -0.10 0.11 0.13 2 1 0.09 0.13 0.10 0.28 0.09 -0.16 -0.15 0.19 0.14 3 6 0.00 0.19 0.04 0.04 -0.03 0.05 0.12 0.01 -0.04 4 1 -0.05 0.09 -0.42 -0.01 0.01 0.38 0.18 0.10 0.36 5 1 -0.13 0.61 0.11 0.14 -0.36 -0.01 0.57 -0.25 -0.11 6 6 0.01 0.02 0.07 -0.13 -0.03 -0.06 0.08 0.02 -0.19 7 1 -0.08 -0.12 0.05 -0.15 -0.26 -0.08 0.30 0.04 -0.18 8 8 0.08 -0.01 -0.05 -0.18 0.02 0.04 -0.09 0.01 0.09 9 8 0.00 -0.09 -0.03 0.32 0.01 -0.10 -0.13 -0.16 0.02 10 8 0.08 -0.06 -0.01 -0.01 -0.11 0.06 0.16 -0.07 -0.05 11 8 -0.20 -0.04 -0.04 -0.21 0.06 0.10 -0.07 0.12 0.00 12 1 0.37 -0.16 -0.27 0.36 0.25 -0.09 -0.13 0.03 0.00 10 11 12 A A A Frequencies -- 565.1194 801.6485 935.7689 Red. masses -- 3.9686 1.6810 6.9963 Frc consts -- 0.7467 0.6365 3.6096 IR Inten -- 29.7481 1.4335 47.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.06 -0.18 -0.01 -0.04 -0.08 0.45 -0.09 -0.28 2 1 -0.31 -0.02 -0.17 -0.09 -0.15 -0.08 0.19 0.08 -0.22 3 6 -0.14 -0.06 -0.03 -0.05 0.17 0.01 0.16 -0.06 0.02 4 1 0.09 0.04 0.06 -0.28 0.18 0.57 -0.10 -0.20 -0.28 5 1 -0.51 -0.23 -0.02 0.09 -0.34 -0.06 -0.08 0.07 0.05 6 6 0.01 -0.03 0.15 0.06 0.07 -0.01 -0.06 0.06 0.06 7 1 -0.09 0.17 0.17 0.04 -0.57 -0.08 -0.27 -0.31 0.01 8 8 0.15 -0.01 -0.07 0.04 -0.04 0.00 -0.06 -0.01 -0.01 9 8 0.05 -0.09 0.06 -0.02 0.00 0.03 -0.30 -0.03 0.20 10 8 0.15 -0.09 -0.02 0.00 0.01 0.00 0.05 -0.02 -0.02 11 8 -0.04 0.18 0.06 -0.01 -0.07 0.01 -0.08 0.12 0.01 12 1 -0.15 0.46 0.14 0.01 0.00 0.01 -0.09 0.32 0.04 13 14 15 A A A Frequencies -- 968.1560 1052.2073 1087.5170 Red. masses -- 2.0536 2.1124 2.5662 Frc consts -- 1.1341 1.3780 1.7882 IR Inten -- 22.7256 49.2035 46.4717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.11 -0.15 -0.04 -0.02 -0.05 -0.01 -0.14 2 1 -0.18 -0.14 -0.11 -0.17 0.08 0.00 0.10 0.26 -0.12 3 6 0.17 0.11 0.02 0.14 -0.10 0.04 -0.06 0.03 0.23 4 1 0.76 0.34 0.07 -0.10 -0.23 -0.27 -0.14 -0.06 -0.12 5 1 0.13 0.02 0.00 0.19 0.34 0.10 -0.08 0.41 0.29 6 6 -0.08 -0.04 0.07 0.00 0.19 0.04 0.10 -0.07 -0.19 7 1 -0.18 0.27 0.10 -0.21 -0.65 -0.06 0.25 0.27 -0.15 8 8 -0.04 0.02 -0.01 -0.02 -0.04 0.00 -0.01 0.02 0.03 9 8 -0.02 -0.01 0.01 0.04 0.00 -0.03 0.00 0.00 0.03 10 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 11 8 0.01 -0.11 0.01 0.02 0.01 -0.01 0.01 -0.07 0.00 12 1 0.02 0.09 0.04 -0.04 0.30 0.06 -0.04 0.55 0.11 16 17 18 A A A Frequencies -- 1189.1856 1207.8937 1275.0491 Red. masses -- 1.4521 2.0484 11.8552 Frc consts -- 1.2099 1.7608 11.3556 IR Inten -- 21.1496 141.0699 9.6813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 0.03 0.18 0.01 -0.01 0.02 0.01 2 1 0.02 0.00 -0.01 0.17 0.75 0.07 -0.25 0.19 0.06 3 6 0.01 0.05 -0.02 -0.04 -0.04 -0.11 -0.07 -0.03 0.00 4 1 -0.43 -0.10 0.05 -0.13 -0.05 0.01 0.30 0.10 -0.03 5 1 0.77 0.13 -0.07 0.20 -0.08 -0.14 0.22 0.10 0.00 6 6 -0.07 -0.09 0.07 -0.04 0.01 0.07 0.01 0.03 0.00 7 1 0.07 0.26 0.12 0.00 -0.05 0.07 0.02 -0.10 -0.01 8 8 0.04 0.01 -0.01 0.02 0.00 -0.02 0.01 -0.01 0.00 9 8 0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.21 0.54 -0.20 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.21 -0.51 0.18 11 8 -0.01 0.05 -0.02 0.02 -0.16 0.02 0.03 -0.05 0.00 12 1 -0.02 0.23 0.00 -0.03 0.45 0.14 0.00 -0.02 0.03 19 20 21 A A A Frequencies -- 1288.4592 1361.5435 1376.9621 Red. masses -- 1.3510 1.5620 1.3747 Frc consts -- 1.3215 1.7060 1.5357 IR Inten -- 10.9635 25.0337 7.4689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.10 0.14 -0.09 -0.06 -0.09 0.08 2 1 0.57 -0.02 -0.09 0.56 -0.26 -0.24 0.71 -0.01 -0.01 3 6 -0.14 -0.05 0.00 0.06 -0.01 0.01 0.08 0.04 -0.05 4 1 0.58 0.21 -0.01 -0.38 -0.18 -0.10 -0.05 0.03 0.16 5 1 0.40 0.17 -0.01 0.09 0.03 0.01 -0.42 -0.14 -0.03 6 6 0.01 0.06 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 7 1 0.17 -0.19 -0.02 0.00 0.04 0.02 -0.16 0.06 -0.01 8 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 9 8 0.00 -0.01 0.03 -0.03 0.01 0.03 -0.01 0.03 0.01 10 8 0.00 0.01 0.00 0.02 -0.02 0.00 0.01 -0.02 0.01 11 8 -0.01 0.03 0.00 0.02 -0.02 0.04 -0.01 0.01 -0.04 12 1 0.03 -0.05 -0.03 0.08 -0.55 -0.07 -0.02 0.44 0.03 22 23 24 A A A Frequencies -- 1428.4736 1437.6282 1472.5574 Red. masses -- 1.2633 1.2585 1.0956 Frc consts -- 1.5189 1.5325 1.3998 IR Inten -- 35.2975 48.9841 7.4466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.03 -0.03 -0.09 -0.05 0.01 -0.01 -0.02 2 1 0.04 0.48 0.03 0.05 0.65 0.03 -0.04 0.12 0.00 3 6 0.06 0.03 0.01 -0.01 0.03 0.00 0.02 -0.05 -0.06 4 1 0.00 -0.01 -0.03 0.03 0.03 -0.10 -0.05 0.06 0.68 5 1 -0.23 -0.11 0.02 0.05 -0.16 -0.04 -0.15 0.67 0.07 6 6 -0.05 0.00 0.04 0.03 0.00 -0.04 0.00 -0.01 0.00 7 1 0.77 -0.12 0.06 -0.59 0.10 -0.06 -0.05 0.04 0.01 8 8 -0.03 0.01 -0.05 0.02 -0.01 0.04 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.01 0.02 0.03 0.01 0.03 0.04 0.00 0.01 0.01 12 1 0.01 -0.25 -0.02 0.02 -0.39 -0.03 0.00 -0.15 -0.01 25 26 27 A A A Frequencies -- 1850.7424 2917.9580 3062.7355 Red. masses -- 10.2330 1.0844 1.0586 Frc consts -- 20.6513 5.4398 5.8506 IR Inten -- 211.0635 78.0010 2.5963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.02 -0.05 -0.04 4 1 -0.12 -0.02 0.02 0.00 0.02 -0.01 -0.26 0.70 -0.13 5 1 0.23 -0.01 -0.02 -0.01 0.00 -0.02 0.06 -0.10 0.64 6 6 0.62 -0.14 0.32 0.01 0.01 -0.08 0.00 0.00 0.00 7 1 -0.32 0.02 0.28 -0.04 -0.11 0.99 0.00 0.00 0.00 8 8 -0.41 0.10 -0.24 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3110.6028 3128.5549 3865.3323 Red. masses -- 1.0908 1.1024 1.0661 Frc consts -- 6.2184 6.3574 9.3847 IR Inten -- 5.1943 11.2180 52.6052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.01 0.01 -0.04 0.00 0.00 0.00 2 1 0.12 -0.11 0.90 0.06 -0.05 0.40 0.00 0.00 -0.01 3 6 0.01 -0.02 0.03 -0.02 0.05 -0.07 0.00 0.00 0.00 4 1 -0.10 0.26 -0.04 0.19 -0.53 0.09 0.00 0.00 0.00 5 1 -0.02 0.04 -0.29 0.06 -0.09 0.69 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 1 0.00 0.00 0.00 -0.01 0.00 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 12 1 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.36 0.14 -0.92 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 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 -- 326.213091191.214631425.72674 X 0.99998 0.00592 -0.00309 Y -0.00598 0.99981 -0.01841 Z 0.00298 0.01843 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26551 0.07271 0.06075 Rotational constants (GHZ): 5.53240 1.51504 1.26584 Zero-point vibrational energy 227090.9 (Joules/Mol) 54.27604 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.84 121.93 158.37 316.72 401.10 (Kelvin) 524.02 649.90 697.32 771.49 813.08 1153.39 1346.36 1392.96 1513.89 1564.69 1710.97 1737.89 1834.51 1853.80 1958.95 1981.14 2055.25 2068.42 2118.68 2662.80 4198.29 4406.59 4475.46 4501.29 5561.34 Zero-point correction= 0.086494 (Hartree/Particle) Thermal correction to Energy= 0.094155 Thermal correction to Enthalpy= 0.095099 Thermal correction to Gibbs Free Energy= 0.052899 Sum of electronic and zero-point Energies= -418.015816 Sum of electronic and thermal Energies= -418.008156 Sum of electronic and thermal Enthalpies= -418.007212 Sum of electronic and thermal Free Energies= -418.049411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.083 25.209 88.817 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.807 Vibrational 57.305 19.248 19.768 Vibration 1 0.596 1.977 4.739 Vibration 2 0.601 1.960 3.778 Vibration 3 0.606 1.941 3.268 Vibration 4 0.647 1.810 1.958 Vibration 5 0.679 1.713 1.541 Vibration 6 0.738 1.546 1.104 Vibration 7 0.810 1.357 0.791 Vibration 8 0.841 1.284 0.698 Vibration 9 0.891 1.170 0.573 Vibration 10 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.465694D-24 -24.331899 -56.026268 Total V=0 0.283574D+16 15.452667 35.581080 Vib (Bot) 0.206588D-37 -37.684895 -86.772677 Vib (Bot) 1 0.397336D+01 0.599158 1.379612 Vib (Bot) 2 0.242838D+01 0.385317 0.887225 Vib (Bot) 3 0.186061D+01 0.269654 0.620902 Vib (Bot) 4 0.898523D+00 -0.046471 -0.107003 Vib (Bot) 5 0.690093D+00 -0.161092 -0.370928 Vib (Bot) 6 0.501829D+00 -0.299444 -0.689495 Vib (Bot) 7 0.379118D+00 -0.421226 -0.969908 Vib (Bot) 8 0.343695D+00 -0.463827 -1.068000 Vib (Bot) 9 0.296527D+00 -0.527936 -1.215618 Vib (Bot) 10 0.273653D+00 -0.562800 -1.295894 Vib (V=0) 0.125797D+03 2.099671 4.834671 Vib (V=0) 1 0.450470D+01 0.653665 1.505120 Vib (V=0) 2 0.297932D+01 0.474118 1.091696 Vib (V=0) 3 0.242662D+01 0.385001 0.886498 Vib (V=0) 4 0.152827D+01 0.184201 0.424138 Vib (V=0) 5 0.135219D+01 0.131038 0.301726 Vib (V=0) 6 0.120840D+01 0.082211 0.189298 Vib (V=0) 7 0.112748D+01 0.052109 0.119985 Vib (V=0) 8 0.110673D+01 0.044043 0.101413 Vib (V=0) 9 0.108132D+01 0.033953 0.078179 Vib (V=0) 10 0.106999D+01 0.029379 0.067647 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.266447D+06 5.425610 12.492929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000129 -0.000000248 -0.000000110 2 1 -0.000000214 -0.000000199 -0.000000712 3 6 -0.000000074 0.000000303 0.000000079 4 1 0.000000041 0.000000720 0.000000042 5 1 0.000000273 0.000000210 0.000000673 6 6 0.000000125 0.000000378 0.000000123 7 1 -0.000000023 0.000000697 -0.000000335 8 8 0.000000329 0.000000507 0.000000621 9 8 -0.000000411 -0.000000318 0.000000012 10 8 0.000000129 -0.000000273 -0.000000937 11 8 -0.000000104 -0.000000878 0.000000089 12 1 0.000000057 -0.000000899 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000937 RMS 0.000000423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000528 RMS 0.000000112 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 --- 0.00088 0.00278 0.00441 0.00546 0.03254 Eigenvalues --- 0.04097 0.04797 0.04911 0.06654 0.07252 Eigenvalues --- 0.09422 0.10348 0.13842 0.15863 0.16789 Eigenvalues --- 0.19056 0.19725 0.21376 0.24267 0.27837 Eigenvalues --- 0.30412 0.30558 0.31662 0.33980 0.34279 Eigenvalues --- 0.34476 0.44860 0.53847 0.53967 0.91154 Angle between quadratic step and forces= 84.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000484 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 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R2 2.86818 0.00000 0.00000 0.00000 0.00000 2.86818 R3 2.78034 0.00000 0.00000 0.00000 0.00000 2.78034 R4 2.58519 0.00000 0.00000 0.00000 0.00000 2.58519 R5 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.84757 0.00000 0.00000 0.00000 0.00000 2.84757 R8 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 R9 2.26437 0.00000 0.00000 0.00000 0.00000 2.26437 R10 2.45333 0.00000 0.00000 0.00000 0.00000 2.45333 R11 1.81447 0.00000 0.00000 0.00000 0.00000 1.81447 A1 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A2 1.84409 0.00000 0.00000 0.00000 0.00000 1.84409 A3 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A4 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A5 1.99962 0.00000 0.00000 0.00000 0.00000 1.99962 A6 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A7 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A8 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A9 1.93870 0.00000 0.00000 0.00000 0.00000 1.93870 A10 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A11 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A12 1.91510 0.00000 0.00000 0.00000 0.00000 1.91510 A13 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A14 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 A15 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A16 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A17 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 D1 -1.04050 0.00000 0.00000 0.00000 0.00000 -1.04050 D2 -3.11695 0.00000 0.00000 0.00000 0.00000 -3.11694 D3 1.03691 0.00000 0.00000 0.00000 0.00000 1.03692 D4 0.99486 0.00000 0.00000 0.00000 0.00000 0.99486 D5 -1.08159 0.00000 0.00000 0.00000 0.00000 -1.08159 D6 3.07227 0.00000 0.00000 0.00000 0.00000 3.07228 D7 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D8 1.00123 0.00000 0.00000 0.00000 0.00000 1.00123 D9 -1.12810 0.00000 0.00000 0.00000 0.00000 -1.12809 D10 0.90808 0.00000 0.00000 0.00000 0.00000 0.90809 D11 -1.20343 0.00000 0.00000 0.00000 0.00000 -1.20343 D12 2.91442 0.00000 0.00000 0.00000 0.00000 2.91443 D13 -2.89166 0.00000 0.00000 0.00000 0.00000 -2.89166 D14 -0.68557 0.00000 0.00000 0.00000 0.00000 -0.68557 D15 1.41394 0.00000 0.00000 0.00000 0.00000 1.41394 D16 -0.99467 0.00000 0.00000 -0.00001 -0.00001 -0.99468 D17 2.15064 0.00000 0.00000 -0.00001 -0.00001 2.15062 D18 1.07384 0.00000 0.00000 -0.00001 -0.00001 1.07383 D19 -2.06404 0.00000 0.00000 -0.00001 -0.00001 -2.06405 D20 -3.13145 0.00000 0.00000 -0.00001 -0.00001 -3.13146 D21 0.01385 0.00000 0.00000 -0.00001 -0.00001 0.01384 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 Tue Jan 5 03:33:35 2016.