Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496614/Gau-53455.inp" -scrdir="/scratch/2496614/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 53463. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------- # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz ----------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0 0.21125 1.029 0.80618 H 0 0.185 0.98679 -0.29325 C 0 1.43199 1.8433 1.25557 H 0 1.44341 2.79366 0.70513 H 0 2.3431 1.30654 0.97465 C 0 1.55374 2.24298 2.71725 O 0 0.75081 2.28792 3.59012 O 0 0.2942 -0.35101 1.1222 O 0 0.67432 -0.51048 2.51514 H 0 -0.14887 -0.2686 2.98489 O 0 -0.94961 1.62453 1.32619 H 0 -1.72443 1.20747 0.91487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 estimate D2E/DX2 ! ! R2 R(1,3) 1.5347 estimate D2E/DX2 ! ! R3 R(1,8) 1.4182 estimate D2E/DX2 ! ! R4 R(1,11) 1.4045 estimate D2E/DX2 ! ! R5 R(3,4) 1.0983 estimate D2E/DX2 ! ! R6 R(3,5) 1.0941 estimate D2E/DX2 ! ! R7 R(3,6) 1.5202 estimate D2E/DX2 ! ! R8 R(6,7) 1.1868 estimate D2E/DX2 ! ! R9 R(8,9) 1.4527 estimate D2E/DX2 ! ! R10 R(9,10) 0.9782 estimate D2E/DX2 ! ! R11 R(11,12) 0.9713 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3803 estimate D2E/DX2 ! ! A2 A(2,1,8) 100.7592 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.4946 estimate D2E/DX2 ! ! A4 A(3,1,8) 113.8629 estimate D2E/DX2 ! ! A5 A(3,1,11) 108.9079 estimate D2E/DX2 ! ! A6 A(8,1,11) 112.2379 estimate D2E/DX2 ! ! A7 A(1,3,4) 108.7017 estimate D2E/DX2 ! ! A8 A(1,3,5) 109.0799 estimate D2E/DX2 ! ! A9 A(1,3,6) 118.9958 estimate D2E/DX2 ! ! A10 A(4,3,5) 106.6879 estimate D2E/DX2 ! ! A11 A(4,3,6) 104.6873 estimate D2E/DX2 ! ! A12 A(5,3,6) 108.0083 estimate D2E/DX2 ! ! A13 A(3,6,7) 131.5215 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.6216 estimate D2E/DX2 ! ! A15 A(8,9,10) 102.3066 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.6915 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 50.0606 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -65.9079 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 169.6411 estimate D2E/DX2 ! ! D4 D(8,1,3,4) 161.8999 estimate D2E/DX2 ! ! D5 D(8,1,3,5) 45.9314 estimate D2E/DX2 ! ! D6 D(8,1,3,6) -78.5196 estimate D2E/DX2 ! ! D7 D(11,1,3,4) -72.0172 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 172.0143 estimate D2E/DX2 ! ! D9 D(11,1,3,6) 47.5633 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 165.8398 estimate D2E/DX2 ! ! D11 D(3,1,8,9) 48.8773 estimate D2E/DX2 ! ! D12 D(11,1,8,9) -75.4333 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 49.1973 estimate D2E/DX2 ! ! D14 D(3,1,11,12) 169.9859 estimate D2E/DX2 ! ! D15 D(8,1,11,12) -62.9983 estimate D2E/DX2 ! ! D16 D(1,3,6,7) -17.6519 estimate D2E/DX2 ! ! D17 D(4,3,6,7) 103.9651 estimate D2E/DX2 ! ! D18 D(5,3,6,7) -142.6219 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 73.9515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211246 1.028999 0.806184 2 1 0 0.185003 0.986792 -0.293246 3 6 0 1.431989 1.843302 1.255571 4 1 0 1.443410 2.793661 0.705132 5 1 0 2.343099 1.306536 0.974648 6 6 0 1.553735 2.242981 2.717254 7 8 0 0.750806 2.287916 3.590117 8 8 0 0.294198 -0.351007 1.122196 9 8 0 0.674317 -0.510480 2.515136 10 1 0 -0.148868 -0.268600 2.984894 11 8 0 -0.949606 1.624529 1.326187 12 1 0 -1.724430 1.207471 0.914869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100553 0.000000 3 C 1.534683 2.165044 0.000000 4 H 2.154640 2.417668 1.098315 0.000000 5 H 2.156433 2.523325 1.094146 1.758868 0.000000 6 C 2.632151 3.537591 1.520225 2.089032 2.129954 7 O 3.102625 4.134437 2.472205 3.009754 3.215460 8 O 1.418154 1.950668 2.475348 3.373954 2.639548 9 O 2.346262 3.219979 2.775042 3.845122 2.908519 10 H 2.561293 3.526143 3.154330 4.136436 3.568199 11 O 1.404505 2.077645 2.392664 2.734795 3.326650 12 H 1.946922 2.270281 3.237798 3.548971 4.069174 6 7 8 9 10 6 C 0.000000 7 O 1.186846 0.000000 8 O 3.295364 3.641846 0.000000 9 O 2.897547 2.998743 1.452654 0.000000 10 H 3.046068 2.776955 1.916441 0.978168 0.000000 11 O 2.929892 2.908068 2.343375 2.934108 2.641293 12 H 3.881654 3.801461 2.558652 3.356516 2.991018 11 12 11 O 0.000000 12 H 0.971325 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 -0.776701 -0.728664 0.263163 2 1 0 -1.452317 -1.431877 0.773311 3 6 0 0.528940 -0.607553 1.060588 4 1 0 0.905459 -1.616759 1.275140 5 1 0 0.316027 -0.139709 2.026479 6 6 0 1.709052 0.119460 0.436192 7 8 0 1.947003 0.411830 -0.689199 8 8 0 -1.565585 0.449789 0.271701 9 8 0 -0.735113 1.595148 -0.057955 10 1 0 -0.594547 1.480986 -1.019215 11 8 0 -0.475971 -1.157562 -1.040004 12 1 0 -1.305043 -1.385741 -1.491718 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6074057 2.3502509 2.0135874 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 316.7079587751 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 = 316.7028298710 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.24D-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) = -418.091867440 A.U. after 19 cycles NFock= 19 Conv=0.71D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33438 -19.32266 -19.29656 -19.28928 -10.42163 Alpha occ. eigenvalues -- -10.38771 -10.33536 -1.24726 -1.19241 -1.16106 Alpha occ. eigenvalues -- -1.02748 -0.89720 -0.76278 -0.67016 -0.65936 Alpha occ. eigenvalues -- -0.61585 -0.60423 -0.55521 -0.55361 -0.53293 Alpha occ. eigenvalues -- -0.52737 -0.49295 -0.48217 -0.46215 -0.43088 Alpha occ. eigenvalues -- -0.40104 -0.38703 -0.27926 Alpha virt. eigenvalues -- 0.02181 0.03615 0.04278 0.04432 0.04701 Alpha virt. eigenvalues -- 0.05738 0.07411 0.07718 0.09160 0.10019 Alpha virt. eigenvalues -- 0.10622 0.10685 0.11852 0.12234 0.12933 Alpha virt. eigenvalues -- 0.13271 0.14204 0.15633 0.15694 0.17171 Alpha virt. eigenvalues -- 0.17408 0.19319 0.19639 0.20307 0.21565 Alpha virt. eigenvalues -- 0.22232 0.22559 0.23272 0.24371 0.25038 Alpha virt. eigenvalues -- 0.25483 0.25960 0.26455 0.26704 0.27484 Alpha virt. eigenvalues -- 0.27945 0.29253 0.29838 0.31041 0.32361 Alpha virt. eigenvalues -- 0.32735 0.33888 0.34880 0.35181 0.35423 Alpha virt. eigenvalues -- 0.35774 0.36741 0.37677 0.38912 0.39324 Alpha virt. eigenvalues -- 0.39579 0.39888 0.41046 0.42055 0.42542 Alpha virt. eigenvalues -- 0.43082 0.43707 0.44599 0.45724 0.46437 Alpha virt. eigenvalues -- 0.47228 0.47672 0.48893 0.49516 0.50239 Alpha virt. eigenvalues -- 0.50580 0.52499 0.52871 0.53583 0.54850 Alpha virt. eigenvalues -- 0.56114 0.57045 0.57539 0.58660 0.59482 Alpha virt. eigenvalues -- 0.61113 0.62581 0.64305 0.64875 0.66735 Alpha virt. eigenvalues -- 0.67975 0.68687 0.70147 0.71391 0.71876 Alpha virt. eigenvalues -- 0.73783 0.73805 0.75177 0.76605 0.77525 Alpha virt. eigenvalues -- 0.78510 0.79985 0.80302 0.81946 0.82832 Alpha virt. eigenvalues -- 0.83413 0.84208 0.85337 0.86187 0.86892 Alpha virt. eigenvalues -- 0.88373 0.89532 0.90635 0.91837 0.92226 Alpha virt. eigenvalues -- 0.92917 0.94783 0.95233 0.96923 0.97491 Alpha virt. eigenvalues -- 0.99332 0.99554 0.99799 1.00580 1.01523 Alpha virt. eigenvalues -- 1.02484 1.03710 1.03995 1.04521 1.05511 Alpha virt. eigenvalues -- 1.06625 1.08403 1.09734 1.10862 1.12079 Alpha virt. eigenvalues -- 1.13208 1.13760 1.14767 1.15494 1.16631 Alpha virt. eigenvalues -- 1.17664 1.18330 1.18857 1.21355 1.22215 Alpha virt. eigenvalues -- 1.23791 1.23954 1.25842 1.26401 1.29173 Alpha virt. eigenvalues -- 1.30626 1.32024 1.32385 1.33927 1.34702 Alpha virt. eigenvalues -- 1.36099 1.36729 1.37795 1.38642 1.39796 Alpha virt. eigenvalues -- 1.41023 1.42379 1.43720 1.44366 1.45923 Alpha virt. eigenvalues -- 1.47420 1.48273 1.49590 1.51613 1.52523 Alpha virt. eigenvalues -- 1.53239 1.54526 1.56576 1.56966 1.58848 Alpha virt. eigenvalues -- 1.59410 1.60366 1.61853 1.62612 1.64881 Alpha virt. eigenvalues -- 1.66644 1.68769 1.69478 1.70194 1.71496 Alpha virt. eigenvalues -- 1.72997 1.74562 1.75282 1.77614 1.79412 Alpha virt. eigenvalues -- 1.82120 1.84108 1.84580 1.86708 1.89342 Alpha virt. eigenvalues -- 1.90272 1.90658 1.92434 1.92891 1.96377 Alpha virt. eigenvalues -- 1.97530 2.00253 2.05253 2.06883 2.08343 Alpha virt. eigenvalues -- 2.09317 2.10465 2.12657 2.14628 2.16695 Alpha virt. eigenvalues -- 2.18876 2.19302 2.21033 2.22024 2.24967 Alpha virt. eigenvalues -- 2.27447 2.27964 2.30204 2.33385 2.35032 Alpha virt. eigenvalues -- 2.35980 2.38684 2.39597 2.41305 2.43433 Alpha virt. eigenvalues -- 2.44717 2.45553 2.46303 2.47692 2.50404 Alpha virt. eigenvalues -- 2.51539 2.53504 2.56352 2.57645 2.58758 Alpha virt. eigenvalues -- 2.60671 2.61986 2.65428 2.66289 2.68406 Alpha virt. eigenvalues -- 2.70657 2.71621 2.73725 2.75554 2.76094 Alpha virt. eigenvalues -- 2.78990 2.79716 2.81842 2.84478 2.87161 Alpha virt. eigenvalues -- 2.89464 2.91242 2.92173 2.95867 2.97691 Alpha virt. eigenvalues -- 2.98383 3.02380 3.02744 3.06542 3.08617 Alpha virt. eigenvalues -- 3.14973 3.15794 3.16969 3.18369 3.21771 Alpha virt. eigenvalues -- 3.24962 3.29284 3.31647 3.33323 3.35036 Alpha virt. eigenvalues -- 3.35765 3.40614 3.41128 3.43320 3.48331 Alpha virt. eigenvalues -- 3.50123 3.51190 3.53999 3.55167 3.57346 Alpha virt. eigenvalues -- 3.60873 3.62211 3.65972 3.69936 3.71120 Alpha virt. eigenvalues -- 3.72715 3.73566 3.77359 3.79349 3.81428 Alpha virt. eigenvalues -- 3.82518 3.85232 3.86315 3.88002 3.90729 Alpha virt. eigenvalues -- 3.93530 3.93798 3.96684 3.97808 4.02354 Alpha virt. eigenvalues -- 4.03173 4.06663 4.07417 4.09595 4.11674 Alpha virt. eigenvalues -- 4.15529 4.18074 4.19321 4.20072 4.25799 Alpha virt. eigenvalues -- 4.27973 4.29200 4.31785 4.35880 4.36878 Alpha virt. eigenvalues -- 4.40998 4.42504 4.43120 4.45373 4.48675 Alpha virt. eigenvalues -- 4.51699 4.54540 4.57871 4.61946 4.64915 Alpha virt. eigenvalues -- 4.66495 4.69093 4.72395 4.74052 4.77634 Alpha virt. eigenvalues -- 4.82151 4.85441 4.89375 4.91317 4.91820 Alpha virt. eigenvalues -- 4.93175 4.97664 5.00565 5.01465 5.07706 Alpha virt. eigenvalues -- 5.10588 5.12469 5.14507 5.16481 5.18789 Alpha virt. eigenvalues -- 5.22041 5.27156 5.28010 5.33220 5.41772 Alpha virt. eigenvalues -- 5.44740 5.46182 5.54689 5.62161 5.68982 Alpha virt. eigenvalues -- 5.76546 5.79216 5.85174 5.90511 6.06918 Alpha virt. eigenvalues -- 6.07206 6.18635 6.23335 6.26657 6.30291 Alpha virt. eigenvalues -- 6.34911 6.36401 6.40372 6.47788 6.50529 Alpha virt. eigenvalues -- 6.51378 6.52655 6.54368 6.55250 6.58684 Alpha virt. eigenvalues -- 6.60588 6.65672 6.69295 6.76607 6.80693 Alpha virt. eigenvalues -- 6.82480 6.84028 6.85100 6.87432 6.89726 Alpha virt. eigenvalues -- 6.92064 6.93105 6.95174 6.95733 6.97890 Alpha virt. eigenvalues -- 7.00060 7.02702 7.06281 7.08464 7.09583 Alpha virt. eigenvalues -- 7.14297 7.17460 7.22071 7.22755 7.25937 Alpha virt. eigenvalues -- 7.32883 7.33435 7.37766 7.45937 7.46073 Alpha virt. eigenvalues -- 7.56211 7.64871 7.74561 7.83721 8.09390 Alpha virt. eigenvalues -- 8.11646 8.33612 14.28148 14.56878 14.79783 Alpha virt. eigenvalues -- 15.22069 15.80142 17.06763 17.83237 Beta occ. eigenvalues -- -19.33437 -19.32255 -19.28925 -19.28921 -10.42097 Beta occ. eigenvalues -- -10.37935 -10.33260 -1.24692 -1.17547 -1.16052 Beta occ. eigenvalues -- -1.02710 -0.88802 -0.75548 -0.66896 -0.64765 Beta occ. eigenvalues -- -0.60692 -0.60045 -0.54571 -0.53835 -0.52925 Beta occ. eigenvalues -- -0.51590 -0.47798 -0.46577 -0.44574 -0.42876 Beta occ. eigenvalues -- -0.40021 -0.38583 Beta virt. eigenvalues -- 0.00230 0.02331 0.03833 0.04858 0.05115 Beta virt. eigenvalues -- 0.05910 0.06266 0.07825 0.08348 0.09305 Beta virt. eigenvalues -- 0.10827 0.10895 0.11255 0.12022 0.13284 Beta virt. eigenvalues -- 0.13525 0.14239 0.14478 0.15800 0.16033 Beta virt. eigenvalues -- 0.17380 0.17606 0.19742 0.19777 0.20748 Beta virt. eigenvalues -- 0.22054 0.22578 0.23402 0.23455 0.24799 Beta virt. eigenvalues -- 0.25352 0.25732 0.26125 0.26715 0.26853 Beta virt. eigenvalues -- 0.27741 0.28139 0.29477 0.29966 0.31363 Beta virt. eigenvalues -- 0.32509 0.33223 0.34066 0.35012 0.35305 Beta virt. eigenvalues -- 0.35495 0.36348 0.36910 0.37832 0.39089 Beta virt. eigenvalues -- 0.39418 0.39821 0.40046 0.41691 0.42115 Beta virt. eigenvalues -- 0.42686 0.43241 0.43874 0.44641 0.45875 Beta virt. eigenvalues -- 0.46696 0.47574 0.48111 0.49140 0.49622 Beta virt. eigenvalues -- 0.50327 0.50677 0.52660 0.53218 0.54021 Beta virt. eigenvalues -- 0.54930 0.56260 0.57145 0.57684 0.58647 Beta virt. eigenvalues -- 0.59638 0.61301 0.63082 0.64533 0.65651 Beta virt. eigenvalues -- 0.66940 0.68122 0.68909 0.70279 0.71609 Beta virt. eigenvalues -- 0.72191 0.73899 0.73968 0.75438 0.76702 Beta virt. eigenvalues -- 0.77624 0.78801 0.80090 0.80430 0.82074 Beta virt. eigenvalues -- 0.83035 0.83584 0.84365 0.85506 0.86292 Beta virt. eigenvalues -- 0.86999 0.88513 0.89713 0.90843 0.92020 Beta virt. eigenvalues -- 0.92409 0.93157 0.94832 0.95330 0.96998 Beta virt. eigenvalues -- 0.97631 0.99431 0.99590 0.99862 1.00924 Beta virt. eigenvalues -- 1.01701 1.02765 1.03902 1.04301 1.04789 Beta virt. eigenvalues -- 1.05622 1.06721 1.08536 1.09923 1.10906 Beta virt. eigenvalues -- 1.12268 1.13339 1.13871 1.14870 1.15622 Beta virt. eigenvalues -- 1.16921 1.18076 1.18451 1.19159 1.21556 Beta virt. eigenvalues -- 1.22356 1.23913 1.24301 1.25864 1.26727 Beta virt. eigenvalues -- 1.29321 1.30769 1.32208 1.32628 1.34380 Beta virt. eigenvalues -- 1.34852 1.36167 1.36938 1.38033 1.38802 Beta virt. eigenvalues -- 1.39969 1.41197 1.42537 1.43976 1.44645 Beta virt. eigenvalues -- 1.46048 1.47612 1.48562 1.49761 1.51794 Beta virt. eigenvalues -- 1.52670 1.53550 1.54609 1.56733 1.57147 Beta virt. eigenvalues -- 1.59016 1.59635 1.60579 1.61993 1.62839 Beta virt. eigenvalues -- 1.65095 1.66819 1.68963 1.69701 1.70433 Beta virt. eigenvalues -- 1.71800 1.73128 1.74793 1.75660 1.77738 Beta virt. eigenvalues -- 1.79657 1.82271 1.84226 1.84751 1.86867 Beta virt. eigenvalues -- 1.89545 1.90476 1.90823 1.92485 1.93130 Beta virt. eigenvalues -- 1.96617 1.97710 2.00364 2.05625 2.06971 Beta virt. eigenvalues -- 2.08569 2.09696 2.10595 2.12882 2.14736 Beta virt. eigenvalues -- 2.16969 2.19061 2.19594 2.21280 2.22278 Beta virt. eigenvalues -- 2.25302 2.27709 2.28196 2.30566 2.33550 Beta virt. eigenvalues -- 2.35290 2.36124 2.38878 2.40127 2.41517 Beta virt. eigenvalues -- 2.43680 2.45017 2.45809 2.46738 2.47890 Beta virt. eigenvalues -- 2.50686 2.51884 2.53908 2.56706 2.58035 Beta virt. eigenvalues -- 2.58970 2.60873 2.62453 2.66056 2.66921 Beta virt. eigenvalues -- 2.69156 2.70913 2.72359 2.73981 2.75767 Beta virt. eigenvalues -- 2.76261 2.79273 2.79925 2.82009 2.84677 Beta virt. eigenvalues -- 2.87426 2.89747 2.91373 2.92385 2.96446 Beta virt. eigenvalues -- 2.98156 2.98780 3.02578 3.03030 3.07369 Beta virt. eigenvalues -- 3.08760 3.15532 3.16505 3.17356 3.18684 Beta virt. eigenvalues -- 3.22192 3.25390 3.29721 3.32416 3.33965 Beta virt. eigenvalues -- 3.36001 3.37367 3.41359 3.41618 3.43965 Beta virt. eigenvalues -- 3.49145 3.51249 3.53376 3.54886 3.56573 Beta virt. eigenvalues -- 3.58248 3.61834 3.62890 3.67496 3.70647 Beta virt. eigenvalues -- 3.71851 3.73187 3.74182 3.78139 3.79947 Beta virt. eigenvalues -- 3.81802 3.82942 3.86003 3.86771 3.88599 Beta virt. eigenvalues -- 3.91320 3.93966 3.94260 3.97286 3.98790 Beta virt. eigenvalues -- 4.02631 4.03893 4.07203 4.07741 4.09827 Beta virt. eigenvalues -- 4.11857 4.15758 4.18521 4.19578 4.20465 Beta virt. eigenvalues -- 4.26222 4.28232 4.29425 4.32181 4.36108 Beta virt. eigenvalues -- 4.37384 4.41224 4.42772 4.43347 4.45611 Beta virt. eigenvalues -- 4.48832 4.51847 4.55167 4.58487 4.62199 Beta virt. eigenvalues -- 4.65133 4.66945 4.69626 4.72570 4.74409 Beta virt. eigenvalues -- 4.77814 4.82375 4.85675 4.89598 4.91513 Beta virt. eigenvalues -- 4.92105 4.93388 4.97829 5.00907 5.01609 Beta virt. eigenvalues -- 5.08476 5.10738 5.12578 5.14702 5.16841 Beta virt. eigenvalues -- 5.19000 5.22172 5.27530 5.28561 5.33377 Beta virt. eigenvalues -- 5.42098 5.45307 5.46459 5.54753 5.62386 Beta virt. eigenvalues -- 5.69199 5.76850 5.79883 5.85373 5.90742 Beta virt. eigenvalues -- 6.07134 6.07501 6.18858 6.24311 6.27374 Beta virt. eigenvalues -- 6.30732 6.35044 6.37235 6.40526 6.48044 Beta virt. eigenvalues -- 6.50600 6.51415 6.52983 6.54559 6.56129 Beta virt. eigenvalues -- 6.59335 6.60801 6.65690 6.69351 6.76675 Beta virt. eigenvalues -- 6.81261 6.83580 6.84360 6.85691 6.88791 Beta virt. eigenvalues -- 6.90419 6.92479 6.93182 6.95500 6.95855 Beta virt. eigenvalues -- 6.98566 7.00396 7.02891 7.06414 7.08636 Beta virt. eigenvalues -- 7.10751 7.14722 7.17630 7.22328 7.23201 Beta virt. eigenvalues -- 7.26067 7.33200 7.34723 7.39638 7.45973 Beta virt. eigenvalues -- 7.46126 7.56268 7.64889 7.74582 7.83746 Beta virt. eigenvalues -- 8.09408 8.11671 8.33625 14.28314 14.57985 Beta virt. eigenvalues -- 14.80583 15.22404 15.80252 17.07154 17.83393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132361 0.386588 -0.115690 -0.045624 -0.031109 0.107252 2 H 0.386588 0.390359 -0.109774 -0.009033 -0.017388 0.028160 3 C -0.115690 -0.109774 5.670932 0.452423 0.489935 -0.366497 4 H -0.045624 -0.009033 0.452423 0.397459 0.029293 -0.090556 5 H -0.031109 -0.017388 0.489935 0.029293 0.403805 -0.140779 6 C 0.107252 0.028160 -0.366497 -0.090556 -0.140779 6.364360 7 O 0.008184 0.000842 -0.025818 -0.003270 0.010500 0.144789 8 O -0.084444 0.018602 0.056961 -0.005243 -0.016592 0.012986 9 O -0.005818 -0.013124 0.010601 0.007282 -0.001334 -0.017083 10 H -0.017286 -0.001491 0.002631 0.000547 -0.000005 0.000662 11 O 0.022700 -0.024776 0.039142 -0.004702 -0.002135 -0.005962 12 H 0.029884 -0.009148 0.000278 -0.000646 0.001398 -0.003997 7 8 9 10 11 12 1 C 0.008184 -0.084444 -0.005818 -0.017286 0.022700 0.029884 2 H 0.000842 0.018602 -0.013124 -0.001491 -0.024776 -0.009148 3 C -0.025818 0.056961 0.010601 0.002631 0.039142 0.000278 4 H -0.003270 -0.005243 0.007282 0.000547 -0.004702 -0.000646 5 H 0.010500 -0.016592 -0.001334 -0.000005 -0.002135 0.001398 6 C 0.144789 0.012986 -0.017083 0.000662 -0.005962 -0.003997 7 O 8.340659 0.003846 -0.006310 0.003505 -0.009219 0.002492 8 O 0.003846 8.590368 -0.197925 0.048603 -0.033073 0.006910 9 O -0.006310 -0.197925 8.350105 0.194563 0.002024 0.001555 10 H 0.003505 0.048603 0.194563 0.521232 0.027179 0.000798 11 O -0.009219 -0.033073 0.002024 0.027179 8.317321 0.175142 12 H 0.002492 0.006910 0.001555 0.000798 0.175142 0.696225 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.084198 0.007458 -0.055924 -0.008063 -0.020669 0.043784 2 H 0.007458 0.004577 -0.003976 -0.003410 -0.006748 0.006098 3 C -0.055924 -0.003976 0.267321 0.022029 0.046634 -0.258534 4 H -0.008063 -0.003410 0.022029 -0.004690 0.007439 -0.026984 5 H -0.020669 -0.006748 0.046634 0.007439 0.025676 -0.074578 6 C 0.043784 0.006098 -0.258534 -0.026984 -0.074578 1.247669 7 O 0.007824 0.001441 0.018315 0.001763 0.004559 -0.235903 8 O 0.002708 0.001054 -0.004990 -0.000355 -0.001146 0.003554 9 O -0.005635 -0.001711 0.010931 0.000773 0.001887 -0.008136 10 H 0.002704 0.000574 -0.004972 -0.000322 -0.000942 0.004697 11 O -0.006678 -0.001751 0.012854 0.001198 0.001121 -0.005787 12 H 0.000856 0.001294 -0.004133 -0.000442 -0.000336 0.002418 7 8 9 10 11 12 1 C 0.007824 0.002708 -0.005635 0.002704 -0.006678 0.000856 2 H 0.001441 0.001054 -0.001711 0.000574 -0.001751 0.001294 3 C 0.018315 -0.004990 0.010931 -0.004972 0.012854 -0.004133 4 H 0.001763 -0.000355 0.000773 -0.000322 0.001198 -0.000442 5 H 0.004559 -0.001146 0.001887 -0.000942 0.001121 -0.000336 6 C -0.235903 0.003554 -0.008136 0.004697 -0.005787 0.002418 7 O 0.430065 0.000325 -0.000934 0.000154 -0.004544 0.000565 8 O 0.000325 0.000858 -0.001799 -0.000126 -0.000813 0.000258 9 O -0.000934 -0.001799 0.006702 0.000254 0.001336 -0.000309 10 H 0.000154 -0.000126 0.000254 -0.001215 -0.000640 0.000080 11 O -0.004544 -0.000813 0.001336 -0.000640 0.003248 0.000347 12 H 0.000565 0.000258 -0.000309 0.000080 0.000347 -0.000404 Mulliken charges and spin densities: 1 2 1 C 0.613001 0.052565 2 H 0.360183 0.004900 3 C -0.105126 0.045554 4 H 0.272069 -0.011062 5 H 0.274411 -0.017103 6 C -0.033334 0.698298 7 O -0.470199 0.223630 8 O -0.400998 -0.000472 9 O -0.324537 0.003360 10 H 0.219062 0.000246 11 O -0.503640 -0.000109 12 H 0.099107 0.000194 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.973184 0.057464 3 C 0.441354 0.017389 6 C -0.033334 0.698298 7 O -0.470199 0.223630 8 O -0.400998 -0.000472 9 O -0.105475 0.003605 11 O -0.404533 0.000085 Electronic spatial extent (au): = 673.1283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9888 Y= -2.5929 Z= 0.4431 Tot= 3.2977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8531 YY= -39.3517 ZZ= -36.8852 XY= 2.6891 XZ= 4.7645 YZ= -2.9893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4897 YY= 1.0116 ZZ= 3.4781 XY= 2.6891 XZ= 4.7645 YZ= -2.9893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5584 YYY= -1.5151 ZZZ= -9.0237 XYY= -4.0863 XXY= -10.9477 XXZ= -5.6595 XZZ= -10.0900 YZZ= 0.5038 YYZ= -5.2772 XYZ= -1.7004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.5216 YYYY= -239.3220 ZZZZ= -156.8159 XXXY= 3.6115 XXXZ= 2.1273 YYYX= 7.1080 YYYZ= -6.2384 ZZZX= 3.8344 ZZZY= 4.5469 XXYY= -101.6267 XXZZ= -96.7942 YYZZ= -57.9660 XXYZ= 4.8778 YYXZ= 6.2496 ZZXY= 3.3484 N-N= 3.167028298710D+02 E-N=-1.616121604817D+03 KE= 4.155498564743D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01999 22.47503 8.01965 7.49686 2 H(1) 0.00298 13.30366 4.74707 4.43762 3 C(13) 0.13065 146.87453 52.40848 48.99207 4 H(1) -0.00226 -10.08187 -3.59746 -3.36295 5 H(1) -0.00062 -2.79187 -0.99621 -0.93127 6 C(13) 0.30302 340.64687 121.55127 113.62756 7 O(17) 0.05126 -31.07628 -11.08879 -10.36593 8 O(17) 0.00595 -3.60470 -1.28625 -1.20240 9 O(17) 0.00060 -0.36316 -0.12958 -0.12114 10 H(1) -0.00014 -0.63896 -0.22800 -0.21314 11 O(17) 0.00050 -0.30397 -0.10846 -0.10139 12 H(1) 0.00026 1.15633 0.41261 0.38571 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.045170 -0.031320 -0.013850 2 Atom 0.004205 -0.001534 -0.002671 3 Atom 0.064130 -0.016463 -0.047668 4 Atom -0.007470 0.018727 -0.011257 5 Atom 0.001043 -0.015718 0.014675 6 Atom 0.154580 -0.273653 0.119074 7 Atom 0.672982 -0.537213 -0.135769 8 Atom -0.005209 -0.008777 0.013986 9 Atom 0.001311 0.011114 -0.012425 10 Atom 0.003402 -0.002286 -0.001116 11 Atom 0.011409 -0.006164 -0.005245 12 Atom 0.001426 -0.001740 0.000314 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009896 0.036336 0.004693 2 Atom 0.004954 -0.000364 -0.003136 3 Atom 0.112649 -0.091470 -0.057742 4 Atom 0.007219 -0.002480 -0.014239 5 Atom 0.002468 -0.019243 0.001499 6 Atom 0.145012 0.479869 0.157214 7 Atom 0.575535 0.850871 0.317865 8 Atom -0.006487 -0.003394 -0.008621 9 Atom 0.007709 0.004891 0.005198 10 Atom -0.004215 0.002735 -0.002534 11 Atom 0.009249 -0.000612 -0.000216 12 Atom 0.002216 0.002834 0.001494 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0326 -4.372 -1.560 -1.458 -0.1083 0.9934 -0.0388 1 C(13) Bbb -0.0311 -4.180 -1.492 -1.394 -0.4286 -0.0114 0.9034 Bcc 0.0637 8.552 3.052 2.853 0.8970 0.1145 0.4270 Baa -0.0063 -3.362 -1.199 -1.121 -0.3242 0.7316 0.5997 2 H(1) Bbb -0.0011 -0.604 -0.215 -0.201 0.4562 -0.4344 0.7766 Bcc 0.0074 3.965 1.415 1.323 0.8287 0.5254 -0.1929 Baa -0.1011 -13.562 -4.839 -4.524 0.6361 -0.3943 0.6632 3 C(13) Bbb -0.0911 -12.224 -4.362 -4.077 -0.1819 0.7587 0.6256 Bcc 0.1922 25.786 9.201 8.601 0.7498 0.5186 -0.4108 Baa -0.0170 -9.048 -3.229 -3.018 -0.0461 0.3783 0.9246 4 H(1) Bbb -0.0092 -4.899 -1.748 -1.634 0.9741 -0.1879 0.1255 Bcc 0.0261 13.947 4.977 4.652 0.2212 0.9064 -0.3598 Baa -0.0174 -9.296 -3.317 -3.101 -0.4181 0.8606 -0.2908 5 H(1) Bbb -0.0109 -5.790 -2.066 -1.931 0.7013 0.5092 0.4988 Bcc 0.0283 15.086 5.383 5.032 -0.5774 -0.0046 0.8165 Baa -0.3490 -46.831 -16.711 -15.621 -0.5663 -0.4063 0.7171 6 C(13) Bbb -0.3166 -42.482 -15.159 -14.170 -0.4347 0.8864 0.1590 Bcc 0.6656 89.313 31.869 29.792 0.7002 0.2217 0.6786 Baa -0.7702 55.731 19.886 18.590 -0.4384 0.8873 0.1434 7 O(17) Bbb -0.6596 47.725 17.030 15.919 -0.3998 -0.3354 0.8530 Bcc 1.4298 -103.457 -36.916 -34.509 0.8050 0.3166 0.5018 Baa -0.0164 1.185 0.423 0.395 0.5449 0.7887 0.2849 8 O(17) Bbb -0.0006 0.042 0.015 0.014 0.8366 -0.5342 -0.1213 Bcc 0.0169 -1.226 -0.438 -0.409 -0.0565 -0.3044 0.9509 Baa -0.0143 1.036 0.370 0.346 -0.2402 -0.1240 0.9628 9 O(17) Bbb -0.0027 0.193 0.069 0.064 0.8400 -0.5236 0.1421 Bcc 0.0170 -1.229 -0.438 -0.410 0.4864 0.8429 0.2299 Baa -0.0049 -2.607 -0.930 -0.870 0.3306 0.8767 0.3494 10 H(1) Bbb -0.0023 -1.244 -0.444 -0.415 -0.5109 -0.1450 0.8473 Bcc 0.0072 3.850 1.374 1.284 0.7935 -0.4586 0.3999 Baa -0.0101 0.733 0.262 0.245 -0.3947 0.9188 -0.0088 11 O(17) Bbb -0.0053 0.381 0.136 0.127 0.0253 0.0205 0.9995 Bcc 0.0154 -1.114 -0.398 -0.372 0.9185 0.3943 -0.0313 Baa -0.0029 -1.537 -0.549 -0.513 -0.4447 0.8953 -0.0242 12 H(1) Bbb -0.0020 -1.043 -0.372 -0.348 -0.5267 -0.2395 0.8156 Bcc 0.0048 2.580 0.921 0.861 0.7244 0.3755 0.5781 --------------------------------------------------------------------------------- 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 -0.003927688 -0.003062215 0.004444896 2 1 0.000262042 0.000731116 0.003227932 3 6 -0.000255141 -0.000499299 -0.001213690 4 1 -0.000215713 -0.003222092 0.002271299 5 1 -0.003172493 0.001730475 0.001397996 6 6 -0.017509258 -0.000379382 0.013944966 7 8 0.016901910 -0.000843366 -0.018488312 8 8 0.004082029 0.007007588 0.014204816 9 8 -0.013910969 0.004548154 -0.010611620 10 1 0.009690299 -0.002230413 -0.006083636 11 8 -0.002230138 -0.008605780 -0.007903379 12 1 0.010285119 0.004825214 0.004808733 ------------------------------------------------------------------- Cartesian Forces: Max 0.018488312 RMS 0.007890365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025064964 RMS 0.005715063 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00498 0.00598 0.01452 0.01632 Eigenvalues --- 0.03934 0.05344 0.05651 0.05685 0.09649 Eigenvalues --- 0.12194 0.14331 0.16000 0.16000 0.19347 Eigenvalues --- 0.21067 0.22112 0.25000 0.25000 0.28995 Eigenvalues --- 0.30345 0.33621 0.33869 0.34338 0.37899 Eigenvalues --- 0.42740 0.44882 0.51742 0.53107 1.11720 RFO step: Lambda=-2.79009973D-03 EMin= 3.07158826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04059126 RMS(Int)= 0.00182791 Iteration 2 RMS(Cart)= 0.00156152 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 -0.00326 0.00000 -0.00961 -0.00961 2.07013 R2 2.90013 -0.00570 0.00000 -0.01946 -0.01946 2.88067 R3 2.67992 -0.00964 0.00000 -0.02240 -0.02240 2.65752 R4 2.65413 -0.00941 0.00000 -0.02083 -0.02083 2.63330 R5 2.07551 -0.00393 0.00000 -0.01150 -0.01150 2.06401 R6 2.06764 -0.00385 0.00000 -0.01112 -0.01112 2.05652 R7 2.87281 -0.00474 0.00000 -0.01548 -0.01548 2.85733 R8 2.24281 -0.02506 0.00000 -0.02238 -0.02238 2.22043 R9 2.74512 -0.01737 0.00000 -0.04549 -0.04549 2.69963 R10 1.84847 -0.01163 0.00000 -0.02235 -0.02235 1.82612 R11 1.83554 -0.01231 0.00000 -0.02306 -0.02306 1.81247 A1 1.90905 -0.00031 0.00000 -0.00268 -0.00267 1.90637 A2 1.75858 0.00047 0.00000 0.00471 0.00471 1.76329 A3 1.94595 -0.00001 0.00000 0.00045 0.00045 1.94639 A4 1.98728 -0.00043 0.00000 -0.00239 -0.00239 1.98489 A5 1.90080 0.00029 0.00000 0.00040 0.00040 1.90120 A6 1.95892 -0.00001 0.00000 -0.00036 -0.00036 1.95856 A7 1.89720 0.00023 0.00000 0.00119 0.00119 1.89839 A8 1.90380 0.00023 0.00000 0.00201 0.00201 1.90581 A9 2.07687 -0.00054 0.00000 -0.00332 -0.00332 2.07355 A10 1.86206 0.00014 0.00000 0.00401 0.00401 1.86606 A11 1.82714 -0.00008 0.00000 -0.00269 -0.00269 1.82444 A12 1.88510 0.00006 0.00000 -0.00053 -0.00053 1.88457 A13 2.29548 -0.00009 0.00000 -0.00035 -0.00035 2.29514 A14 1.91326 -0.00166 0.00000 -0.00656 -0.00656 1.90670 A15 1.78559 -0.00109 0.00000 -0.00667 -0.00667 1.77892 A16 1.89702 -0.00141 0.00000 -0.00866 -0.00866 1.88836 D1 0.87372 0.00011 0.00000 -0.01053 -0.01053 0.86319 D2 -1.15031 -0.00032 0.00000 -0.01706 -0.01706 -1.16737 D3 2.96080 -0.00019 0.00000 -0.01549 -0.01549 2.94531 D4 2.82569 0.00024 0.00000 -0.00773 -0.00773 2.81796 D5 0.80165 -0.00018 0.00000 -0.01426 -0.01426 0.78739 D6 -1.37043 -0.00005 0.00000 -0.01269 -0.01269 -1.38311 D7 -1.25694 0.00014 0.00000 -0.00967 -0.00966 -1.26660 D8 3.00222 -0.00029 0.00000 -0.01619 -0.01619 2.98602 D9 0.83014 -0.00016 0.00000 -0.01462 -0.01462 0.81552 D10 2.89445 -0.00026 0.00000 -0.00644 -0.00645 2.88800 D11 0.85307 0.00002 0.00000 -0.00504 -0.00504 0.84803 D12 -1.31656 -0.00002 0.00000 -0.00339 -0.00339 -1.31995 D13 0.85865 0.00026 0.00000 0.00313 0.00313 0.86179 D14 2.96681 0.00005 0.00000 0.00035 0.00035 2.96716 D15 -1.09953 -0.00030 0.00000 -0.00273 -0.00273 -1.10226 D16 -0.30808 -0.00005 0.00000 -0.00819 -0.00819 -0.31628 D17 1.81453 -0.00016 0.00000 -0.01096 -0.01095 1.80358 D18 -2.48922 -0.00001 0.00000 -0.00789 -0.00790 -2.49712 D19 1.29070 -0.00104 0.00000 -0.11817 -0.11817 1.17253 Item Value Threshold Converged? Maximum Force 0.025065 0.000002 NO RMS Force 0.005715 0.000001 NO Maximum Displacement 0.199553 0.000006 NO RMS Displacement 0.040543 0.000004 NO Predicted change in Energy=-1.425309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207526 1.023018 0.813633 2 1 0 0.179981 0.994941 -0.281126 3 6 0 1.422310 1.825820 1.264804 4 1 0 1.439580 2.772757 0.720771 5 1 0 2.328120 1.287600 0.992513 6 6 0 1.534378 2.222001 2.719703 7 8 0 0.731501 2.276516 3.575886 8 8 0 0.291171 -0.347863 1.115894 9 8 0 0.675229 -0.506112 2.482754 10 1 0 -0.098750 -0.163001 2.948633 11 8 0 -0.942309 1.609223 1.339030 12 1 0 -1.703839 1.197201 0.926450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095466 0.000000 3 C 1.524383 2.150265 0.000000 4 H 2.142000 2.398127 1.092227 0.000000 5 H 2.144509 2.514420 1.088262 1.751867 0.000000 6 C 2.613656 3.513551 1.512035 2.075584 2.118093 7 O 3.078287 4.101604 2.453864 2.983172 3.193895 8 O 1.406298 1.940915 2.454903 3.348617 2.615172 9 O 2.311482 3.183938 2.734856 3.799973 2.858368 10 H 2.461437 3.442363 3.017335 3.993557 3.438073 11 O 1.393485 2.064409 2.375679 2.722031 3.304425 12 H 1.922598 2.246759 3.206626 3.522181 4.033513 6 7 8 9 10 6 C 0.000000 7 O 1.175004 0.000000 8 O 3.274442 3.623923 0.000000 9 O 2.869996 2.990171 1.428583 0.000000 10 H 2.899612 2.652169 1.882856 0.966340 0.000000 11 O 2.900988 2.872359 2.324102 2.898133 2.538344 12 H 3.840835 3.757035 2.530449 3.314109 2.918164 11 12 11 O 0.000000 12 H 0.959120 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 -0.773242 -0.713807 0.269546 2 1 0 -1.442562 -1.409835 0.786847 3 6 0 0.514457 -0.565737 1.071824 4 1 0 0.890889 -1.560796 1.319041 5 1 0 0.293817 -0.067559 2.013871 6 6 0 1.691990 0.138283 0.436195 7 8 0 1.939535 0.383286 -0.686003 8 8 0 -1.561977 0.450236 0.245527 9 8 0 -0.739624 1.569433 -0.089109 10 1 0 -0.499789 1.374327 -1.004656 11 8 0 -0.458706 -1.163675 -1.011268 12 1 0 -1.275409 -1.402807 -1.453675 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7030836 2.3816753 2.0524961 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 319.9102019575 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 = 319.9050727080 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 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011917 0.003662 -0.000763 Ang= 1.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093212319 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329277 -0.001460363 -0.001336004 2 1 -0.000048314 0.000771032 -0.000357166 3 6 0.001383716 0.000301899 -0.000622916 4 1 0.000123985 0.000035482 0.000021756 5 1 0.000045376 0.000181003 -0.000004279 6 6 -0.001810076 0.000345171 0.001384778 7 8 0.001791029 -0.000158802 -0.001118877 8 8 0.002395195 0.001591386 0.003762069 9 8 -0.003021863 0.000185157 -0.003686889 10 1 0.000261016 -0.001023651 0.002068008 11 8 -0.000373574 -0.001310161 -0.000684920 12 1 -0.000417214 0.000541846 0.000574440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762069 RMS 0.001401303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004737332 RMS 0.001175344 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-03 DEPred=-1.43D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4179D-01 Trust test= 9.44D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00499 0.00690 0.01471 0.01632 Eigenvalues --- 0.03960 0.05367 0.05649 0.05693 0.09597 Eigenvalues --- 0.12172 0.14317 0.15909 0.16219 0.19217 Eigenvalues --- 0.21009 0.22127 0.24355 0.25004 0.29432 Eigenvalues --- 0.30686 0.33680 0.33979 0.34413 0.35788 Eigenvalues --- 0.42692 0.45150 0.52098 0.52988 1.07371 RFO step: Lambda=-6.91292263D-04 EMin= 3.09089056D-03 Quartic linear search produced a step of -0.05325. Iteration 1 RMS(Cart)= 0.06567943 RMS(Int)= 0.00532790 Iteration 2 RMS(Cart)= 0.00475249 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07013 0.00034 0.00051 -0.00224 -0.00173 2.06840 R2 2.88067 0.00149 0.00104 -0.00159 -0.00055 2.88011 R3 2.65752 -0.00030 0.00119 -0.00810 -0.00691 2.65061 R4 2.63330 0.00029 0.00111 -0.00631 -0.00520 2.62810 R5 2.06401 0.00002 0.00061 -0.00377 -0.00315 2.06086 R6 2.05652 -0.00005 0.00059 -0.00384 -0.00325 2.05327 R7 2.85733 0.00030 0.00082 -0.00420 -0.00338 2.85395 R8 2.22043 -0.00205 0.00119 -0.00917 -0.00798 2.21246 R9 2.69963 -0.00220 0.00242 -0.02063 -0.01821 2.68142 R10 1.82612 0.00043 0.00119 -0.00665 -0.00546 1.82066 R11 1.81247 -0.00015 0.00123 -0.00793 -0.00670 1.80577 A1 1.90637 -0.00102 0.00014 -0.00818 -0.00804 1.89833 A2 1.76329 0.00061 -0.00025 0.00710 0.00685 1.77014 A3 1.94639 -0.00005 -0.00002 -0.00137 -0.00138 1.94501 A4 1.98489 0.00044 0.00013 0.00214 0.00227 1.98716 A5 1.90120 0.00102 -0.00002 0.00449 0.00447 1.90568 A6 1.95856 -0.00110 0.00002 -0.00456 -0.00455 1.95402 A7 1.89839 -0.00011 -0.00006 0.00010 0.00004 1.89843 A8 1.90581 0.00003 -0.00011 0.00130 0.00119 1.90701 A9 2.07355 0.00062 0.00018 0.00190 0.00207 2.07562 A10 1.86606 -0.00006 -0.00021 -0.00036 -0.00057 1.86549 A11 1.82444 -0.00020 0.00014 -0.00148 -0.00134 1.82310 A12 1.88457 -0.00035 0.00003 -0.00176 -0.00174 1.88283 A13 2.29514 0.00110 0.00002 0.00406 0.00407 2.29921 A14 1.90670 0.00474 0.00035 0.01580 0.01615 1.92285 A15 1.77892 0.00387 0.00036 0.02071 0.02106 1.79998 A16 1.88836 0.00159 0.00046 0.00654 0.00700 1.89537 D1 0.86319 -0.00015 0.00056 0.00757 0.00814 0.87133 D2 -1.16737 -0.00003 0.00091 0.00723 0.00814 -1.15923 D3 2.94531 -0.00006 0.00082 0.00700 0.00782 2.95313 D4 2.81796 0.00022 0.00041 0.01241 0.01282 2.83078 D5 0.78739 0.00034 0.00076 0.01207 0.01282 0.80022 D6 -1.38311 0.00030 0.00068 0.01184 0.01251 -1.37061 D7 -1.26660 -0.00009 0.00051 0.01154 0.01205 -1.25455 D8 2.98602 0.00003 0.00086 0.01119 0.01206 2.99808 D9 0.81552 0.00000 0.00078 0.01096 0.01174 0.82725 D10 2.88800 0.00082 0.00034 0.05711 0.05746 2.94547 D11 0.84803 0.00146 0.00027 0.06161 0.06187 0.90990 D12 -1.31995 0.00062 0.00018 0.05754 0.05772 -1.26223 D13 0.86179 0.00026 -0.00017 0.00618 0.00602 0.86781 D14 2.96716 -0.00037 -0.00002 -0.00191 -0.00193 2.96523 D15 -1.10226 0.00019 0.00015 0.00098 0.00112 -1.10114 D16 -0.31628 0.00016 0.00044 0.01802 0.01846 -0.29782 D17 1.80358 0.00026 0.00058 0.01817 0.01876 1.82234 D18 -2.49712 -0.00005 0.00042 0.01633 0.01675 -2.48037 D19 1.17253 0.00151 0.00629 0.16961 0.17590 1.34843 Item Value Threshold Converged? Maximum Force 0.004737 0.000002 NO RMS Force 0.001175 0.000001 NO Maximum Displacement 0.303198 0.000006 NO RMS Displacement 0.065318 0.000004 NO Predicted change in Energy=-3.750562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222004 1.029761 0.819129 2 1 0 0.192276 0.992726 -0.274390 3 6 0 1.432088 1.850475 1.249218 4 1 0 1.430036 2.792843 0.700349 5 1 0 2.340279 1.323983 0.968909 6 6 0 1.560777 2.258104 2.697708 7 8 0 0.779904 2.295183 3.569255 8 8 0 0.316954 -0.332215 1.140698 9 8 0 0.627341 -0.489683 2.516297 10 1 0 -0.216039 -0.323446 2.951402 11 8 0 -0.930782 1.607846 1.339739 12 1 0 -1.689939 1.186523 0.940629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094550 0.000000 3 C 1.524090 2.143420 0.000000 4 H 2.140539 2.392193 1.090559 0.000000 5 H 2.143849 2.503885 1.086544 1.748776 0.000000 6 C 2.613465 3.508182 1.510247 2.071831 2.113989 7 O 3.078269 4.100647 2.450649 2.983447 3.184304 8 O 1.402641 1.942547 2.453454 3.346468 2.620371 9 O 2.313739 3.189789 2.780189 3.836270 2.935634 10 H 2.563131 3.507815 3.215539 4.181873 3.630298 11 O 1.390731 2.060351 2.377018 2.717811 3.304229 12 H 1.922203 2.248681 3.206730 3.517420 4.032661 6 7 8 9 10 6 C 0.000000 7 O 1.170782 0.000000 8 O 3.268200 3.607691 0.000000 9 O 2.907670 2.981187 1.418947 0.000000 10 H 3.144175 2.868948 1.887541 0.963453 0.000000 11 O 2.911148 2.893030 2.315232 2.865600 2.614996 12 H 3.847437 3.773451 2.524721 3.265300 2.914721 11 12 11 O 0.000000 12 H 0.955574 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 -0.752603 -0.742922 0.237043 2 1 0 -1.399929 -1.485746 0.713719 3 6 0 0.554567 -0.659518 1.016274 4 1 0 0.943490 -1.668429 1.158245 5 1 0 0.357131 -0.255329 2.005328 6 6 0 1.710671 0.110212 0.423159 7 8 0 1.924781 0.477146 -0.667825 8 8 0 -1.542100 0.412842 0.328184 9 8 0 -0.774030 1.557768 -0.007407 10 1 0 -0.731441 1.518574 -0.969120 11 8 0 -0.476807 -1.081487 -1.083352 12 1 0 -1.299814 -1.285861 -1.523821 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6948528 2.3715792 2.0496642 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 319.7862654775 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 = 319.7811712240 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.15D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 -0.037090 -0.009790 -0.007185 Ang= -4.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093112749 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585133 0.000514278 0.001698624 2 1 0.000209203 -0.000774169 -0.000914000 3 6 -0.000224678 0.000017846 0.000497575 4 1 0.000252828 0.000884082 -0.000672977 5 1 0.000961612 -0.000566100 -0.000543447 6 6 0.002849823 0.000053112 -0.001789294 7 8 -0.002949189 0.000727123 0.003715812 8 8 -0.000183518 -0.003047438 -0.002054865 9 8 0.002806666 -0.000820690 -0.000206908 10 1 -0.001307176 0.001469108 0.000368558 11 8 0.001000648 0.002634677 0.001384342 12 1 -0.002831085 -0.001091828 -0.001483422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715812 RMS 0.001580032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004755410 RMS 0.001324169 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.96D-05 DEPred=-3.75D-04 R=-2.65D-01 Trust test=-2.65D-01 RLast= 2.12D-01 DXMaxT set to 2.21D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58162. Iteration 1 RMS(Cart)= 0.03682281 RMS(Int)= 0.00177827 Iteration 2 RMS(Cart)= 0.00178187 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06840 0.00093 0.00101 0.00000 0.00101 2.06941 R2 2.88011 0.00165 0.00032 0.00000 0.00032 2.88044 R3 2.65061 0.00198 0.00402 0.00000 0.00402 2.65463 R4 2.62810 0.00212 0.00303 0.00000 0.00303 2.63113 R5 2.06086 0.00110 0.00183 0.00000 0.00183 2.06269 R6 2.05327 0.00122 0.00189 0.00000 0.00189 2.05516 R7 2.85395 0.00205 0.00197 0.00000 0.00197 2.85592 R8 2.21246 0.00476 0.00464 0.00000 0.00464 2.21710 R9 2.68142 0.00042 0.01059 0.00000 0.01059 2.69201 R10 1.82066 0.00156 0.00317 0.00000 0.00317 1.82384 R11 1.80577 0.00335 0.00390 0.00000 0.00390 1.80967 A1 1.89833 0.00070 0.00468 0.00000 0.00468 1.90301 A2 1.77014 -0.00087 -0.00399 0.00000 -0.00399 1.76615 A3 1.94501 -0.00015 0.00080 0.00000 0.00080 1.94581 A4 1.98716 -0.00045 -0.00132 0.00000 -0.00132 1.98584 A5 1.90568 -0.00083 -0.00260 0.00000 -0.00260 1.90307 A6 1.95402 0.00161 0.00264 0.00000 0.00264 1.95666 A7 1.89843 0.00009 -0.00002 0.00000 -0.00002 1.89840 A8 1.90701 -0.00042 -0.00069 0.00000 -0.00069 1.90631 A9 2.07562 0.00063 -0.00121 0.00000 -0.00121 2.07442 A10 1.86549 -0.00008 0.00033 0.00000 0.00033 1.86582 A11 1.82310 -0.00040 0.00078 0.00000 0.00078 1.82388 A12 1.88283 0.00013 0.00101 0.00000 0.00101 1.88384 A13 2.29921 0.00102 -0.00237 0.00000 -0.00237 2.29684 A14 1.92285 -0.00246 -0.00939 0.00000 -0.00939 1.91345 A15 1.79998 -0.00083 -0.01225 0.00000 -0.01225 1.78773 A16 1.89537 0.00051 -0.00407 0.00000 -0.00407 1.89129 D1 0.87133 -0.00005 -0.00473 0.00000 -0.00473 0.86660 D2 -1.15923 0.00023 -0.00473 0.00000 -0.00473 -1.16397 D3 2.95313 -0.00007 -0.00455 0.00000 -0.00455 2.94858 D4 2.83078 -0.00094 -0.00746 0.00000 -0.00746 2.82332 D5 0.80022 -0.00066 -0.00746 0.00000 -0.00746 0.79276 D6 -1.37061 -0.00095 -0.00727 0.00000 -0.00727 -1.37788 D7 -1.25455 0.00020 -0.00701 0.00000 -0.00701 -1.26156 D8 2.99808 0.00048 -0.00701 0.00000 -0.00701 2.99107 D9 0.82725 0.00018 -0.00683 0.00000 -0.00683 0.82043 D10 2.94547 -0.00121 -0.03342 0.00000 -0.03342 2.91204 D11 0.90990 -0.00131 -0.03598 0.00000 -0.03598 0.87392 D12 -1.26223 -0.00115 -0.03357 0.00000 -0.03357 -1.29580 D13 0.86781 -0.00033 -0.00350 0.00000 -0.00350 0.86431 D14 2.96523 -0.00009 0.00112 0.00000 0.00112 2.96635 D15 -1.10114 -0.00013 -0.00065 0.00000 -0.00065 -1.10179 D16 -0.29782 -0.00031 -0.01073 0.00000 -0.01073 -0.30855 D17 1.82234 -0.00011 -0.01091 0.00000 -0.01091 1.81143 D18 -2.48037 -0.00033 -0.00974 0.00000 -0.00974 -2.49011 D19 1.34843 -0.00206 -0.10231 0.00000 -0.10231 1.24612 Item Value Threshold Converged? Maximum Force 0.004755 0.000002 NO RMS Force 0.001324 0.000001 NO Maximum Displacement 0.177700 0.000006 NO RMS Displacement 0.037637 0.000004 NO Predicted change in Energy=-1.127544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213815 1.025826 0.815694 2 1 0 0.185115 0.994272 -0.278558 3 6 0 1.426575 1.836347 1.258007 4 1 0 1.435394 2.781551 0.712163 5 1 0 2.333496 1.303347 0.982041 6 6 0 1.545834 2.236942 2.710346 7 8 0 0.752225 2.283627 3.573186 8 8 0 0.302589 -0.341433 1.125688 9 8 0 0.656061 -0.499423 2.496616 10 1 0 -0.151078 -0.229411 2.951698 11 8 0 -0.937289 1.608238 1.339475 12 1 0 -1.697839 1.192216 0.932587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095082 0.000000 3 C 1.524261 2.147404 0.000000 4 H 2.141389 2.395640 1.091529 0.000000 5 H 2.144233 2.510016 1.087543 1.750574 0.000000 6 C 2.613577 3.511315 1.511287 2.074014 2.116376 7 O 3.078264 4.101217 2.452521 2.983303 3.189889 8 O 1.404768 1.941601 2.454297 3.347727 2.617349 9 O 2.312459 3.186614 2.753845 3.815289 2.890970 10 H 2.504253 3.470588 3.102408 4.074102 3.521648 11 O 1.392333 2.062710 2.376241 2.720259 3.304353 12 H 1.922439 2.247569 3.206675 3.520188 4.033169 6 7 8 9 10 6 C 0.000000 7 O 1.173237 0.000000 8 O 3.271821 3.617092 0.000000 9 O 2.885320 2.985568 1.424551 0.000000 10 H 3.003441 2.741818 1.884854 0.965132 0.000000 11 O 2.905246 2.880985 2.320391 2.884436 2.567945 12 H 3.843604 3.763875 2.528058 3.293732 2.913812 11 12 11 O 0.000000 12 H 0.957637 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 -0.765179 -0.726067 0.255621 2 1 0 -1.425766 -1.442200 0.755605 3 6 0 0.530726 -0.607187 1.049264 4 1 0 0.911999 -1.609777 1.251449 5 1 0 0.319834 -0.148830 2.012687 6 6 0 1.699749 0.124795 0.431544 7 8 0 1.933545 0.422485 -0.678953 8 8 0 -1.553748 0.436205 0.281231 9 8 0 -0.752597 1.565633 -0.053278 10 1 0 -0.594226 1.435960 -0.996455 11 8 0 -0.466862 -1.128393 -1.043506 12 1 0 -1.286314 -1.351842 -1.485813 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6992608 2.3774074 2.0518890 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 319.8551065825 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 = 319.8499835607 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.15D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Lowest energy guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.016018 -0.004089 -0.002637 Ang= -1.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.021085 0.005691 0.004554 Ang= 2.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093356915 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323430 -0.000657644 -0.000043074 2 1 0.000045556 0.000119756 -0.000595392 3 6 0.000680795 0.000159495 -0.000132389 4 1 0.000189538 0.000384674 -0.000268398 5 1 0.000433235 -0.000136425 -0.000230481 6 6 0.000066298 0.000128524 0.000151729 7 8 -0.000179110 0.000268667 0.000828866 8 8 0.001254066 -0.000254970 0.001432850 9 8 -0.000654704 -0.000378319 -0.002393347 10 1 -0.000249705 0.000193510 0.001335505 11 8 0.000160277 0.000290747 0.000227319 12 1 -0.001422815 -0.000118014 -0.000313188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393347 RMS 0.000685954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885382 RMS 0.000641418 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00501 0.00928 0.01628 0.02588 Eigenvalues --- 0.03956 0.05368 0.05643 0.05752 0.09648 Eigenvalues --- 0.12166 0.14311 0.15208 0.16043 0.19859 Eigenvalues --- 0.21003 0.22054 0.24312 0.26301 0.29133 Eigenvalues --- 0.30639 0.33656 0.33956 0.34437 0.35786 Eigenvalues --- 0.42735 0.45268 0.52095 0.53706 1.09059 RFO step: Lambda=-9.51256622D-05 EMin= 3.11298933D-03 Quartic linear search produced a step of 0.00575. Iteration 1 RMS(Cart)= 0.01335851 RMS(Int)= 0.00011862 Iteration 2 RMS(Cart)= 0.00012131 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06941 0.00059 0.00000 0.00151 0.00151 2.07091 R2 2.88044 0.00148 0.00000 0.00492 0.00491 2.88535 R3 2.65463 0.00053 -0.00002 0.00038 0.00037 2.65499 R4 2.63113 0.00108 -0.00001 0.00173 0.00172 2.63285 R5 2.06269 0.00047 -0.00001 0.00098 0.00097 2.06366 R6 2.05516 0.00049 -0.00001 0.00100 0.00100 2.05616 R7 2.85592 0.00104 -0.00001 0.00297 0.00296 2.85888 R8 2.21710 0.00074 -0.00002 -0.00031 -0.00033 2.21676 R9 2.69201 -0.00122 -0.00004 -0.00543 -0.00548 2.68654 R10 1.82384 0.00089 -0.00001 0.00101 0.00100 1.82483 R11 1.80967 0.00131 -0.00002 0.00162 0.00161 1.81128 A1 1.90301 -0.00022 -0.00002 -0.00374 -0.00376 1.89925 A2 1.76615 0.00002 0.00002 -0.00020 -0.00018 1.76597 A3 1.94581 -0.00012 0.00000 -0.00183 -0.00183 1.94399 A4 1.98584 -0.00004 0.00001 0.00103 0.00103 1.98687 A5 1.90307 0.00026 0.00001 0.00269 0.00269 1.90577 A6 1.95666 0.00005 -0.00001 0.00149 0.00148 1.95814 A7 1.89840 0.00002 0.00000 0.00014 0.00014 1.89854 A8 1.90631 -0.00014 0.00000 -0.00027 -0.00027 1.90605 A9 2.07442 0.00050 0.00000 0.00294 0.00295 2.07736 A10 1.86582 -0.00008 0.00000 -0.00226 -0.00226 1.86356 A11 1.82388 -0.00025 0.00000 -0.00142 -0.00143 1.82246 A12 1.88384 -0.00010 0.00000 0.00028 0.00027 1.88411 A13 2.29684 0.00107 0.00001 0.00471 0.00472 2.30157 A14 1.91345 0.00141 0.00004 0.00731 0.00735 1.92080 A15 1.78773 0.00189 0.00005 0.01394 0.01399 1.80172 A16 1.89129 0.00113 0.00002 0.00777 0.00778 1.89908 D1 0.86660 -0.00011 0.00002 -0.01462 -0.01460 0.85199 D2 -1.16397 0.00006 0.00002 -0.01185 -0.01184 -1.17580 D3 2.94858 -0.00007 0.00002 -0.01436 -0.01434 2.93424 D4 2.82332 -0.00024 0.00003 -0.01661 -0.01658 2.80674 D5 0.79276 -0.00007 0.00003 -0.01384 -0.01381 0.77895 D6 -1.37788 -0.00020 0.00003 -0.01634 -0.01631 -1.39419 D7 -1.26156 0.00001 0.00003 -0.01173 -0.01170 -1.27325 D8 2.99107 0.00018 0.00003 -0.00896 -0.00893 2.98214 D9 0.82043 0.00004 0.00003 -0.01146 -0.01143 0.80900 D10 2.91204 -0.00013 0.00014 0.00030 0.00044 2.91249 D11 0.87392 0.00014 0.00015 0.00438 0.00453 0.87845 D12 -1.29580 -0.00023 0.00014 -0.00127 -0.00114 -1.29694 D13 0.86431 -0.00002 0.00001 -0.00301 -0.00300 0.86131 D14 2.96635 -0.00019 0.00000 -0.00706 -0.00706 2.95929 D15 -1.10179 -0.00001 0.00000 -0.00255 -0.00255 -1.10433 D16 -0.30855 -0.00006 0.00004 -0.00777 -0.00773 -0.31628 D17 1.81143 0.00008 0.00005 -0.00685 -0.00681 1.80462 D18 -2.49011 -0.00017 0.00004 -0.00996 -0.00992 -2.50003 D19 1.24612 -0.00024 0.00042 -0.02352 -0.02310 1.22302 Item Value Threshold Converged? Maximum Force 0.001885 0.000002 NO RMS Force 0.000641 0.000001 NO Maximum Displacement 0.055298 0.000006 NO RMS Displacement 0.013400 0.000004 NO Predicted change in Energy=-4.775784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212073 1.025056 0.817369 2 1 0 0.184121 1.000967 -0.277890 3 6 0 1.427615 1.835397 1.261341 4 1 0 1.443061 2.777277 0.708910 5 1 0 2.334270 1.297952 0.991107 6 6 0 1.544849 2.247659 2.712211 7 8 0 0.751836 2.312889 3.574155 8 8 0 0.302036 -0.344452 1.117824 9 8 0 0.653247 -0.521778 2.483953 10 1 0 -0.141237 -0.239681 2.954818 11 8 0 -0.941173 1.604357 1.342307 12 1 0 -1.705798 1.196457 0.932838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095880 0.000000 3 C 1.526862 2.147506 0.000000 4 H 2.144149 2.390394 1.092043 0.000000 5 H 2.146713 2.514298 1.088071 1.749941 0.000000 6 C 2.619442 3.513762 1.512854 2.074626 2.118332 7 O 3.090264 4.108734 2.456376 2.983803 3.194736 8 O 1.404963 1.942183 2.457492 3.348783 2.616013 9 O 2.316210 3.188511 2.765989 3.828622 2.892376 10 H 2.508600 3.477853 3.104047 4.081194 3.514059 11 O 1.393243 2.062863 2.381405 2.731576 3.308436 12 H 1.928974 2.252970 3.214721 3.530503 4.041763 6 7 8 9 10 6 C 0.000000 7 O 1.173061 0.000000 8 O 3.287202 3.646553 0.000000 9 O 2.918362 3.038684 1.421654 0.000000 10 H 3.014731 2.774306 1.892621 0.965659 0.000000 11 O 2.910460 2.889540 2.322460 2.892400 2.576930 12 H 3.852000 3.776631 2.537719 3.305053 2.932362 11 12 11 O 0.000000 12 H 0.958488 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 -0.753953 -0.731725 0.261038 2 1 0 -1.399427 -1.456983 0.769286 3 6 0 0.539130 -0.579432 1.058564 4 1 0 0.931894 -1.573033 1.284509 5 1 0 0.317682 -0.104948 2.012359 6 6 0 1.705431 0.153362 0.432878 7 8 0 1.951518 0.427081 -0.680940 8 8 0 -1.567625 0.413560 0.274461 9 8 0 -0.801352 1.560036 -0.071252 10 1 0 -0.615421 1.426922 -1.009445 11 8 0 -0.447493 -1.144414 -1.033913 12 1 0 -1.258759 -1.395294 -1.478441 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7004095 2.3454827 2.0301070 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 319.0908923230 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 = 319.0857615323 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.006443 0.001388 -0.007542 Ang= 1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093364197 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499808 -0.000150319 -0.000557962 2 1 0.000058106 -0.000151536 -0.000026406 3 6 -0.000224310 -0.000015566 0.000389340 4 1 -0.000039435 0.000155685 -0.000038855 5 1 0.000007782 -0.000149655 -0.000005935 6 6 0.000881038 -0.000077022 -0.000726989 7 8 -0.000775962 -0.000385447 0.000555301 8 8 -0.000142430 0.000026338 0.000451274 9 8 0.000946224 0.000501648 -0.000142675 10 1 -0.000724762 0.000189041 -0.000217981 11 8 0.000583593 0.000269981 0.000612824 12 1 -0.000070035 -0.000213148 -0.000291938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946224 RMS 0.000413572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040333 RMS 0.000503881 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.28D-06 DEPred=-4.78D-05 R= 1.52D-01 Trust test= 1.52D-01 RLast= 5.40D-02 DXMaxT set to 2.21D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00368 0.00526 0.00969 0.01607 0.02507 Eigenvalues --- 0.03979 0.05599 0.05760 0.06314 0.09487 Eigenvalues --- 0.12211 0.14387 0.14554 0.16062 0.20179 Eigenvalues --- 0.20789 0.22506 0.25248 0.28372 0.29346 Eigenvalues --- 0.30560 0.33593 0.33917 0.34402 0.37461 Eigenvalues --- 0.43574 0.46330 0.52010 0.53528 1.10637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.22226499D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54978 0.45022 Iteration 1 RMS(Cart)= 0.02129166 RMS(Int)= 0.00015558 Iteration 2 RMS(Cart)= 0.00019885 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07091 0.00003 -0.00068 0.00113 0.00045 2.07136 R2 2.88535 -0.00032 -0.00221 0.00294 0.00073 2.88608 R3 2.65499 -0.00067 -0.00017 -0.00069 -0.00085 2.65414 R4 2.63285 -0.00028 -0.00077 0.00085 0.00008 2.63293 R5 2.06366 0.00015 -0.00044 0.00093 0.00049 2.06415 R6 2.05616 0.00008 -0.00045 0.00085 0.00040 2.05656 R7 2.85888 -0.00028 -0.00133 0.00171 0.00038 2.85926 R8 2.21676 0.00091 0.00015 0.00008 0.00023 2.21700 R9 2.68654 -0.00038 0.00247 -0.00499 -0.00253 2.68401 R10 1.82483 0.00054 -0.00045 0.00115 0.00070 1.82553 R11 1.81128 0.00027 -0.00072 0.00140 0.00067 1.81195 A1 1.89925 0.00034 0.00169 -0.00033 0.00137 1.90062 A2 1.76597 0.00039 0.00008 0.00231 0.00239 1.76836 A3 1.94399 0.00006 0.00082 0.00052 0.00134 1.94532 A4 1.98687 -0.00094 -0.00046 -0.00306 -0.00352 1.98335 A5 1.90577 -0.00006 -0.00121 0.00045 -0.00077 1.90500 A6 1.95814 0.00025 -0.00066 0.00022 -0.00045 1.95769 A7 1.89854 0.00014 -0.00006 0.00129 0.00122 1.89977 A8 1.90605 0.00014 0.00012 -0.00080 -0.00068 1.90537 A9 2.07736 -0.00074 -0.00133 0.00016 -0.00117 2.07620 A10 1.86356 0.00000 0.00102 -0.00084 0.00018 1.86374 A11 1.82246 0.00042 0.00064 0.00104 0.00169 1.82414 A12 1.88411 0.00011 -0.00012 -0.00090 -0.00102 1.88309 A13 2.30157 -0.00072 -0.00213 0.00204 -0.00009 2.30148 A14 1.92080 -0.00204 -0.00331 0.00053 -0.00278 1.91802 A15 1.80172 -0.00101 -0.00630 0.00661 0.00031 1.80203 A16 1.89908 -0.00044 -0.00350 0.00423 0.00073 1.89980 D1 0.85199 0.00020 0.00658 0.01691 0.02348 0.87547 D2 -1.17580 0.00004 0.00533 0.01763 0.02296 -1.15284 D3 2.93424 0.00036 0.00646 0.01948 0.02594 2.96018 D4 2.80674 0.00037 0.00746 0.01786 0.02532 2.83206 D5 0.77895 0.00021 0.00622 0.01858 0.02479 0.80374 D6 -1.39419 0.00053 0.00734 0.02043 0.02777 -1.36642 D7 -1.27325 -0.00006 0.00527 0.01620 0.02147 -1.25178 D8 2.98214 -0.00021 0.00402 0.01692 0.02094 3.00308 D9 0.80900 0.00010 0.00515 0.01878 0.02393 0.83292 D10 2.91249 -0.00001 -0.00020 -0.00103 -0.00123 2.91125 D11 0.87845 -0.00023 -0.00204 -0.00066 -0.00270 0.87575 D12 -1.29694 0.00040 0.00051 0.00100 0.00151 -1.29543 D13 0.86131 0.00004 0.00135 -0.00363 -0.00227 0.85903 D14 2.95929 0.00047 0.00318 -0.00341 -0.00023 2.95906 D15 -1.10433 -0.00062 0.00115 -0.00691 -0.00577 -1.11010 D16 -0.31628 0.00008 0.00348 0.01155 0.01503 -0.30125 D17 1.80462 0.00013 0.00306 0.01418 0.01725 1.82187 D18 -2.50003 0.00037 0.00446 0.01334 0.01781 -2.48222 D19 1.22302 0.00015 0.01040 -0.01771 -0.00731 1.21571 Item Value Threshold Converged? Maximum Force 0.002040 0.000002 NO RMS Force 0.000504 0.000001 NO Maximum Displacement 0.087402 0.000006 NO RMS Displacement 0.021293 0.000004 NO Predicted change in Energy=-3.407593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212218 1.022668 0.813383 2 1 0 0.189456 0.988897 -0.281979 3 6 0 1.424806 1.837777 1.258034 4 1 0 1.430520 2.786128 0.716071 5 1 0 2.333468 1.309297 0.976250 6 6 0 1.548704 2.232026 2.713559 7 8 0 0.763886 2.266638 3.584895 8 8 0 0.304854 -0.342684 1.129423 9 8 0 0.651346 -0.499606 2.497858 10 1 0 -0.143583 -0.207276 2.962445 11 8 0 -0.943773 1.604497 1.329528 12 1 0 -1.707002 1.193739 0.919476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096119 0.000000 3 C 1.527249 2.149030 0.000000 4 H 2.145581 2.401329 1.092303 0.000000 5 H 2.146715 2.506508 1.088282 1.750439 0.000000 6 C 2.619047 3.516556 1.513054 2.076283 2.117905 7 O 3.087568 4.112822 2.456627 2.990722 3.191413 8 O 1.404510 1.943832 2.454637 3.350738 2.620645 9 O 2.312489 3.186923 2.756585 3.818104 2.901199 10 H 2.501564 3.473907 3.089839 4.060106 3.518629 11 O 1.393285 2.064007 2.381113 2.722103 3.309419 12 H 1.929747 2.254330 3.215218 3.524360 4.042520 6 7 8 9 10 6 C 0.000000 7 O 1.173185 0.000000 8 O 3.268911 3.612287 0.000000 9 O 2.883330 2.974293 1.420315 0.000000 10 H 2.979257 2.707619 1.891930 0.966028 0.000000 11 O 2.919208 2.905376 2.321771 2.887325 2.566952 12 H 3.859584 3.789572 2.540125 3.304620 2.929308 11 12 11 O 0.000000 12 H 0.958845 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 -0.777678 -0.718226 0.255390 2 1 0 -1.447246 -1.423719 0.760797 3 6 0 0.527572 -0.624406 1.042797 4 1 0 0.897502 -1.634150 1.234357 5 1 0 0.328030 -0.173496 2.012962 6 6 0 1.704350 0.100075 0.426638 7 8 0 1.937966 0.415532 -0.678927 8 8 0 -1.541818 0.459729 0.289456 9 8 0 -0.728020 1.573689 -0.048362 10 1 0 -0.549103 1.440231 -0.988249 11 8 0 -0.497344 -1.125521 -1.047210 12 1 0 -1.320914 -1.340944 -1.488468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6845624 2.3778025 2.0465374 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 319.6385410712 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 = 319.6334117419 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.008779 -0.003205 0.014265 Ang= -1.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093379025 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111567 -0.000046039 -0.000346973 2 1 0.000008600 -0.000050540 0.000190639 3 6 -0.000317115 0.000170747 0.000133210 4 1 -0.000037978 -0.000065588 0.000030348 5 1 -0.000013920 -0.000076015 0.000065948 6 6 0.000522521 0.000118818 -0.000698465 7 8 -0.000589228 0.000123053 0.000463562 8 8 -0.000499648 -0.000041991 -0.000348542 9 8 0.000769662 -0.000494399 0.000423702 10 1 -0.000413315 0.000124183 -0.000245233 11 8 0.000200896 0.000339466 0.000433532 12 1 0.000257958 -0.000101694 -0.000101727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769662 RMS 0.000323049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774396 RMS 0.000302098 Search for a local minimum. Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.48D-05 DEPred=-3.41D-05 R= 4.35D-01 Trust test= 4.35D-01 RLast= 7.90D-02 DXMaxT set to 2.21D-01 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00443 0.00746 0.00972 0.01579 0.02507 Eigenvalues --- 0.04121 0.05626 0.05753 0.06329 0.09358 Eigenvalues --- 0.12209 0.14378 0.16051 0.16432 0.20129 Eigenvalues --- 0.22411 0.23471 0.25139 0.26949 0.29710 Eigenvalues --- 0.30863 0.33752 0.33979 0.34314 0.37622 Eigenvalues --- 0.44133 0.46506 0.51341 0.53300 1.10085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.56073681D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45544 0.31188 0.23268 Iteration 1 RMS(Cart)= 0.01055279 RMS(Int)= 0.00003462 Iteration 2 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07136 -0.00019 -0.00060 0.00029 -0.00030 2.07106 R2 2.88608 -0.00020 -0.00154 0.00082 -0.00072 2.88536 R3 2.65414 0.00035 0.00038 0.00009 0.00047 2.65461 R4 2.63293 -0.00016 -0.00044 0.00029 -0.00015 2.63277 R5 2.06415 -0.00007 -0.00049 0.00044 -0.00005 2.06410 R6 2.05656 0.00001 -0.00045 0.00048 0.00003 2.05658 R7 2.85926 -0.00017 -0.00090 0.00042 -0.00047 2.85878 R8 2.21700 0.00074 -0.00005 0.00068 0.00063 2.21763 R9 2.68401 0.00030 0.00265 -0.00119 0.00147 2.68547 R10 1.82553 0.00026 -0.00061 0.00103 0.00042 1.82595 R11 1.81195 -0.00012 -0.00074 0.00075 0.00000 1.81196 A1 1.90062 0.00004 0.00013 0.00050 0.00063 1.90125 A2 1.76836 -0.00038 -0.00126 0.00050 -0.00076 1.76760 A3 1.94532 0.00030 -0.00030 0.00123 0.00093 1.94625 A4 1.98335 0.00077 0.00168 -0.00049 0.00119 1.98454 A5 1.90500 -0.00075 -0.00021 -0.00163 -0.00184 1.90316 A6 1.95769 0.00009 -0.00010 0.00015 0.00005 1.95775 A7 1.89977 -0.00005 -0.00070 0.00023 -0.00046 1.89930 A8 1.90537 -0.00007 0.00043 -0.00020 0.00023 1.90560 A9 2.07620 0.00013 -0.00005 -0.00027 -0.00032 2.07588 A10 1.86374 0.00006 0.00043 0.00012 0.00055 1.86429 A11 1.82414 -0.00016 -0.00059 -0.00002 -0.00060 1.82354 A12 1.88309 0.00008 0.00049 0.00017 0.00067 1.88376 A13 2.30148 -0.00020 -0.00105 -0.00001 -0.00107 2.30041 A14 1.91802 0.00067 -0.00020 0.00011 -0.00009 1.91794 A15 1.80203 -0.00077 -0.00342 -0.00054 -0.00396 1.79807 A16 1.89980 -0.00049 -0.00221 -0.00008 -0.00229 1.89751 D1 0.87547 -0.00009 -0.00939 -0.00298 -0.01237 0.86310 D2 -1.15284 -0.00011 -0.00975 -0.00315 -0.01290 -1.16574 D3 2.96018 -0.00026 -0.01079 -0.00300 -0.01379 2.94639 D4 2.83206 -0.00011 -0.00993 -0.00233 -0.01226 2.81980 D5 0.80374 -0.00012 -0.01029 -0.00250 -0.01279 0.79095 D6 -1.36642 -0.00028 -0.01133 -0.00235 -0.01368 -1.38010 D7 -1.25178 -0.00001 -0.00897 -0.00379 -0.01276 -1.26455 D8 3.00308 -0.00003 -0.00933 -0.00396 -0.01329 2.98979 D9 0.83292 -0.00018 -0.01037 -0.00381 -0.01418 0.81874 D10 2.91125 -0.00002 0.00057 -0.00060 -0.00003 2.91123 D11 0.87575 -0.00018 0.00042 -0.00126 -0.00084 0.87490 D12 -1.29543 0.00015 -0.00056 0.00121 0.00065 -1.29478 D13 0.85903 0.00000 0.00194 -0.00183 0.00010 0.85914 D14 2.95906 -0.00026 0.00177 -0.00151 0.00026 2.95932 D15 -1.11010 0.00024 0.00373 -0.00329 0.00044 -1.10966 D16 -0.30125 -0.00001 -0.00639 0.00415 -0.00224 -0.30349 D17 1.82187 -0.00012 -0.00781 0.00427 -0.00354 1.81833 D18 -2.48222 -0.00009 -0.00739 0.00447 -0.00292 -2.48514 D19 1.21571 0.00006 0.00936 0.00213 0.01149 1.22720 Item Value Threshold Converged? Maximum Force 0.000774 0.000002 NO RMS Force 0.000302 0.000001 NO Maximum Displacement 0.035833 0.000006 NO RMS Displacement 0.010557 0.000004 NO Predicted change in Energy=-1.326352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212304 1.023854 0.814710 2 1 0 0.185807 0.994030 -0.280522 3 6 0 1.426216 1.836490 1.258961 4 1 0 1.437343 2.781438 0.711222 5 1 0 2.333921 1.302635 0.984254 6 6 0 1.544954 2.240118 2.712082 7 8 0 0.754660 2.285600 3.578402 8 8 0 0.303718 -0.343248 1.124593 9 8 0 0.654833 -0.506627 2.491899 10 1 0 -0.143682 -0.224281 2.956972 11 8 0 -0.940414 1.605616 1.337979 12 1 0 -1.704762 1.196474 0.928390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095958 0.000000 3 C 1.526866 2.149037 0.000000 4 H 2.144884 2.396815 1.092277 0.000000 5 H 2.146560 2.511829 1.088298 1.750788 0.000000 6 C 2.618258 3.515066 1.512804 2.075583 2.118191 7 O 3.086122 4.108898 2.456114 2.988751 3.192161 8 O 1.404760 1.943338 2.455466 3.349573 2.617317 9 O 2.313259 3.187204 2.757783 3.820275 2.892362 10 H 2.504766 3.474796 3.097515 4.071533 3.515907 11 O 1.393204 2.064451 2.379178 2.725639 3.307293 12 H 1.928176 2.253154 3.212775 3.525917 4.040464 6 7 8 9 10 6 C 0.000000 7 O 1.173517 0.000000 8 O 3.276365 3.624275 0.000000 9 O 2.895756 2.997830 1.421091 0.000000 10 H 2.997453 2.737280 1.889956 0.966250 0.000000 11 O 2.909949 2.890527 2.321954 2.887545 2.569911 12 H 3.851155 3.775912 2.538352 3.303453 2.927569 11 12 11 O 0.000000 12 H 0.958847 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766863 -0.725690 0.256790 2 1 0 -1.426243 -1.441445 0.760810 3 6 0 0.531501 -0.603950 1.050988 4 1 0 0.912303 -1.606220 1.259585 5 1 0 0.320204 -0.140906 2.012932 6 6 0 1.703396 0.124493 0.430820 7 8 0 1.940362 0.422853 -0.679122 8 8 0 -1.554543 0.437217 0.280464 9 8 0 -0.760138 1.566183 -0.056963 10 1 0 -0.583090 1.434492 -0.997680 11 8 0 -0.468868 -1.132498 -1.041949 12 1 0 -1.285883 -1.365084 -1.486671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6942545 2.3675319 2.0435639 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 319.5275186399 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 = 319.5223899934 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003595 0.001997 -0.006982 Ang= 0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093392265 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037300 0.000036443 0.000004125 2 1 -0.000046410 -0.000023370 0.000085856 3 6 -0.000000517 0.000074221 0.000009802 4 1 0.000008673 -0.000042251 0.000007005 5 1 0.000004605 0.000012366 0.000045163 6 6 0.000065486 0.000002648 -0.000136647 7 8 -0.000048177 -0.000036860 0.000059005 8 8 -0.000064014 -0.000034948 -0.000142118 9 8 0.000023396 0.000017172 0.000148631 10 1 0.000026436 -0.000006330 -0.000047296 11 8 -0.000066061 -0.000033914 -0.000011235 12 1 0.000059284 0.000034824 -0.000022292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148631 RMS 0.000056508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108067 RMS 0.000037939 Search for a local minimum. Step number 7 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.32D-05 DEPred=-1.33D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 3.7150D-01 1.2530D-01 Trust test= 9.98D-01 RLast= 4.18D-02 DXMaxT set to 2.21D-01 ITU= 1 0 0 0 -1 1 0 Eigenvalues --- 0.00419 0.00785 0.00976 0.01573 0.02573 Eigenvalues --- 0.04176 0.05631 0.05763 0.06583 0.09637 Eigenvalues --- 0.12222 0.14389 0.16042 0.16767 0.20066 Eigenvalues --- 0.22405 0.23521 0.25262 0.28032 0.30495 Eigenvalues --- 0.31391 0.33664 0.33914 0.34290 0.37401 Eigenvalues --- 0.44167 0.46479 0.51566 0.53209 1.08779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.62413186D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90623 0.03636 0.01319 0.04422 Iteration 1 RMS(Cart)= 0.00079014 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07106 -0.00008 -0.00006 -0.00017 -0.00023 2.07083 R2 2.88536 0.00002 -0.00019 0.00028 0.00009 2.88545 R3 2.65461 0.00001 -0.00001 0.00010 0.00009 2.65470 R4 2.63277 -0.00001 -0.00007 0.00008 0.00001 2.63278 R5 2.06410 -0.00004 -0.00007 -0.00004 -0.00010 2.06400 R6 2.05658 -0.00001 -0.00007 0.00005 -0.00002 2.05656 R7 2.85878 -0.00008 -0.00011 -0.00013 -0.00024 2.85855 R8 2.21763 0.00007 -0.00006 0.00016 0.00010 2.21773 R9 2.68547 0.00011 0.00025 0.00011 0.00036 2.68583 R10 1.82595 -0.00005 -0.00012 0.00008 -0.00005 1.82590 R11 1.81196 -0.00005 -0.00011 0.00004 -0.00007 1.81189 A1 1.90125 0.00002 0.00003 0.00011 0.00014 1.90139 A2 1.76760 -0.00002 -0.00006 -0.00025 -0.00031 1.76730 A3 1.94625 -0.00004 -0.00008 -0.00037 -0.00045 1.94580 A4 1.98454 0.00001 0.00005 0.00027 0.00032 1.98486 A5 1.90316 0.00002 0.00010 0.00003 0.00013 1.90329 A6 1.95775 0.00000 -0.00004 0.00016 0.00012 1.95786 A7 1.89930 -0.00001 -0.00003 0.00005 0.00002 1.89932 A8 1.90560 0.00004 0.00003 0.00016 0.00019 1.90579 A9 2.07588 -0.00001 -0.00003 0.00002 -0.00002 2.07586 A10 1.86429 0.00000 0.00004 -0.00001 0.00002 1.86432 A11 1.82354 0.00002 0.00002 0.00016 0.00018 1.82372 A12 1.88376 -0.00004 -0.00002 -0.00038 -0.00039 1.88337 A13 2.30041 -0.00002 -0.00010 0.00003 -0.00008 2.30034 A14 1.91794 -0.00008 -0.00016 -0.00001 -0.00016 1.91777 A15 1.79807 -0.00005 -0.00027 -0.00011 -0.00037 1.79770 A16 1.89751 -0.00005 -0.00017 -0.00016 -0.00034 1.89718 D1 0.86310 0.00000 0.00046 -0.00088 -0.00042 0.86268 D2 -1.16574 -0.00002 0.00041 -0.00098 -0.00056 -1.16630 D3 2.94639 0.00001 0.00044 -0.00061 -0.00017 2.94622 D4 2.81980 -0.00001 0.00043 -0.00096 -0.00053 2.81927 D5 0.79095 -0.00002 0.00039 -0.00106 -0.00067 0.79028 D6 -1.38010 0.00001 0.00041 -0.00069 -0.00028 -1.38038 D7 -1.26455 0.00001 0.00048 -0.00052 -0.00003 -1.26458 D8 2.98979 0.00000 0.00044 -0.00062 -0.00018 2.98961 D9 0.81874 0.00003 0.00046 -0.00025 0.00021 0.81896 D10 2.91123 0.00002 0.00005 -0.00010 -0.00004 2.91119 D11 0.87490 0.00000 0.00003 -0.00020 -0.00017 0.87473 D12 -1.29478 -0.00004 -0.00010 -0.00060 -0.00069 -1.29547 D13 0.85914 -0.00005 0.00025 -0.00176 -0.00151 0.85763 D14 2.95932 -0.00003 0.00030 -0.00183 -0.00153 2.95779 D15 -1.10966 0.00000 0.00040 -0.00133 -0.00093 -1.11059 D16 -0.30349 0.00003 -0.00031 0.00364 0.00333 -0.30016 D17 1.81833 0.00003 -0.00036 0.00385 0.00349 1.82182 D18 -2.48514 0.00001 -0.00031 0.00375 0.00344 -2.48170 D19 1.22720 0.00000 0.00036 -0.00038 -0.00001 1.22719 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.003446 0.000006 NO RMS Displacement 0.000790 0.000004 NO Predicted change in Energy=-3.155688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212202 1.023841 0.814980 2 1 0 0.185407 0.993702 -0.280113 3 6 0 1.426104 1.836773 1.258884 4 1 0 1.437257 2.781384 0.710671 5 1 0 2.333940 1.302879 0.984737 6 6 0 1.544867 2.240866 2.711742 7 8 0 0.755142 2.283777 3.578787 8 8 0 0.303528 -0.343324 1.124831 9 8 0 0.655122 -0.506554 2.492230 10 1 0 -0.143348 -0.223986 2.957194 11 8 0 -0.940666 1.605707 1.337820 12 1 0 -1.704656 1.197036 0.927181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095835 0.000000 3 C 1.526914 2.149094 0.000000 4 H 2.144900 2.396786 1.092223 0.000000 5 H 2.146731 2.512295 1.088286 1.750751 0.000000 6 C 2.618177 3.514931 1.512678 2.075579 2.117782 7 O 3.085588 4.108527 2.456004 2.989813 3.191216 8 O 1.404809 1.943054 2.455803 3.349726 2.617668 9 O 2.313321 3.187050 2.758032 3.820500 2.892233 10 H 2.504509 3.474334 3.097445 4.071538 3.515517 11 O 1.393210 2.064049 2.379332 2.725811 3.307479 12 H 1.927934 2.251942 3.212623 3.525429 4.040393 6 7 8 9 10 6 C 0.000000 7 O 1.173573 0.000000 8 O 3.276773 3.623191 0.000000 9 O 2.896230 2.996090 1.421281 0.000000 10 H 2.997634 2.735422 1.889839 0.966225 0.000000 11 O 2.910148 2.890930 2.322090 2.888052 2.570187 12 H 3.851446 3.776589 2.538617 3.304565 2.928811 11 12 11 O 0.000000 12 H 0.958810 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 -0.766982 -0.725382 0.256654 2 1 0 -1.426797 -1.440742 0.760398 3 6 0 0.531725 -0.604925 1.050581 4 1 0 0.911603 -1.607515 1.259047 5 1 0 0.321322 -0.141604 2.012573 6 6 0 1.703960 0.122638 0.430330 7 8 0 1.939441 0.423594 -0.679285 8 8 0 -1.554186 0.437894 0.280859 9 8 0 -0.759010 1.566677 -0.056163 10 1 0 -0.582229 1.434949 -0.996901 11 8 0 -0.469852 -1.132380 -1.042230 12 1 0 -1.287257 -1.365354 -1.485952 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6932001 2.3682399 2.0436334 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 319.5257809839 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 = 319.5206526181 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 -0.000161 0.000201 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093392673 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025216 -0.000002178 -0.000035093 2 1 -0.000003133 -0.000002299 0.000000549 3 6 -0.000024749 0.000011392 0.000016964 4 1 0.000011150 -0.000024956 -0.000012315 5 1 0.000011168 -0.000000325 0.000015391 6 6 -0.000041883 0.000018064 -0.000015063 7 8 0.000033629 -0.000021879 -0.000004283 8 8 0.000001136 0.000027708 -0.000016865 9 8 -0.000021756 0.000004280 0.000032693 10 1 0.000024367 -0.000006808 -0.000004224 11 8 -0.000026108 -0.000032719 0.000028986 12 1 0.000010963 0.000029720 -0.000006741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041883 RMS 0.000020431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030987 RMS 0.000013808 Search for a local minimum. Step number 8 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.07D-07 DEPred=-3.16D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.61D-03 DXMaxT set to 2.21D-01 ITU= 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00214 0.00772 0.00989 0.01412 0.02608 Eigenvalues --- 0.04174 0.05691 0.05824 0.06983 0.10400 Eigenvalues --- 0.12276 0.13987 0.16089 0.17853 0.20148 Eigenvalues --- 0.22435 0.23850 0.25725 0.27386 0.30586 Eigenvalues --- 0.31685 0.33860 0.34167 0.34782 0.38347 Eigenvalues --- 0.44474 0.46898 0.51595 0.53309 1.11877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.86873217D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69345 -0.60713 -0.03520 -0.02846 -0.02266 Iteration 1 RMS(Cart)= 0.00150983 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07083 0.00000 -0.00013 -0.00002 -0.00015 2.07068 R2 2.88545 -0.00002 0.00015 -0.00011 0.00004 2.88549 R3 2.65470 -0.00002 0.00007 -0.00010 -0.00003 2.65467 R4 2.63278 0.00002 0.00004 0.00006 0.00009 2.63288 R5 2.06400 -0.00002 -0.00003 -0.00009 -0.00012 2.06388 R6 2.05656 0.00001 0.00003 0.00001 0.00004 2.05661 R7 2.85855 -0.00002 -0.00012 -0.00013 -0.00025 2.85830 R8 2.21773 -0.00003 0.00013 -0.00007 0.00006 2.21780 R9 2.68583 0.00003 0.00012 0.00007 0.00020 2.68603 R10 1.82590 -0.00002 0.00006 -0.00011 -0.00004 1.82586 R11 1.81189 -0.00002 0.00002 -0.00009 -0.00007 1.81182 A1 1.90139 0.00000 0.00014 0.00007 0.00020 1.90159 A2 1.76730 0.00000 -0.00016 0.00013 -0.00003 1.76726 A3 1.94580 0.00000 -0.00021 0.00011 -0.00009 1.94571 A4 1.98486 0.00000 0.00017 -0.00006 0.00011 1.98496 A5 1.90329 -0.00001 -0.00005 -0.00010 -0.00015 1.90314 A6 1.95786 0.00000 0.00010 -0.00011 -0.00002 1.95785 A7 1.89932 -0.00001 0.00004 -0.00008 -0.00004 1.89928 A8 1.90579 0.00002 0.00011 0.00016 0.00027 1.90606 A9 2.07586 0.00000 -0.00003 0.00004 0.00000 2.07586 A10 1.86432 -0.00001 0.00002 -0.00013 -0.00011 1.86421 A11 1.82372 0.00002 0.00013 0.00029 0.00042 1.82414 A12 1.88337 -0.00002 -0.00026 -0.00029 -0.00055 1.88282 A13 2.30034 0.00003 -0.00004 0.00023 0.00018 2.30052 A14 1.91777 0.00000 -0.00010 0.00008 -0.00001 1.91776 A15 1.79770 0.00002 -0.00027 0.00020 -0.00007 1.79763 A16 1.89718 0.00001 -0.00022 0.00014 -0.00008 1.89710 D1 0.86268 -0.00001 -0.00049 -0.00189 -0.00238 0.86030 D2 -1.16630 0.00000 -0.00060 -0.00177 -0.00237 -1.16868 D3 2.94622 0.00000 -0.00031 -0.00155 -0.00185 2.94437 D4 2.81927 0.00000 -0.00051 -0.00173 -0.00224 2.81703 D5 0.79028 0.00000 -0.00062 -0.00161 -0.00223 0.78805 D6 -1.38038 0.00001 -0.00033 -0.00138 -0.00171 -1.38209 D7 -1.26458 -0.00001 -0.00029 -0.00201 -0.00230 -1.26688 D8 2.98961 -0.00001 -0.00040 -0.00189 -0.00229 2.98733 D9 0.81896 0.00000 -0.00011 -0.00166 -0.00177 0.81718 D10 2.91119 0.00000 -0.00008 -0.00008 -0.00016 2.91102 D11 0.87473 -0.00001 -0.00023 -0.00020 -0.00043 0.87430 D12 -1.29547 0.00001 -0.00037 0.00008 -0.00030 -1.29577 D13 0.85763 -0.00001 -0.00122 -0.00155 -0.00277 0.85486 D14 2.95779 -0.00001 -0.00121 -0.00146 -0.00267 2.95512 D15 -1.11059 -0.00002 -0.00096 -0.00171 -0.00266 -1.11325 D16 -0.30016 0.00002 0.00271 0.00505 0.00776 -0.29241 D17 1.82182 0.00002 0.00284 0.00520 0.00804 1.82986 D18 -2.48170 0.00001 0.00282 0.00506 0.00788 -2.47382 D19 1.22719 0.00000 0.00008 -0.00072 -0.00063 1.22655 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.005387 0.000006 NO RMS Displacement 0.001509 0.000004 NO Predicted change in Energy=-2.772365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211983 1.023837 0.815108 2 1 0 0.184699 0.993729 -0.279894 3 6 0 1.425846 1.836991 1.258789 4 1 0 1.437938 2.780568 0.708946 5 1 0 2.333882 1.302405 0.986569 6 6 0 1.543711 2.242945 2.711063 7 8 0 0.755024 2.280926 3.579328 8 8 0 0.303490 -0.343326 1.124834 9 8 0 0.655943 -0.506619 2.492112 10 1 0 -0.142048 -0.223500 2.957516 11 8 0 -0.940799 1.605599 1.338384 12 1 0 -1.704771 1.198545 0.926188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095756 0.000000 3 C 1.526936 2.149205 0.000000 4 H 2.144840 2.396081 1.092158 0.000000 5 H 2.146964 2.513603 1.088309 1.750645 0.000000 6 C 2.618085 3.514723 1.512545 2.075740 2.117278 7 O 3.084814 4.108009 2.456009 2.992508 3.189466 8 O 1.404791 1.942959 2.455893 3.349425 2.617258 9 O 2.313382 3.187026 2.757960 3.820575 2.890451 10 H 2.504216 3.474081 3.096707 4.071467 3.513296 11 O 1.393259 2.063966 2.379262 2.726744 3.307452 12 H 1.927902 2.250929 3.212319 3.525139 4.040439 6 7 8 9 10 6 C 0.000000 7 O 1.173607 0.000000 8 O 3.277662 3.621481 0.000000 9 O 2.897615 2.993704 1.421386 0.000000 10 H 2.997645 2.731948 1.889864 0.966202 0.000000 11 O 2.909166 2.890279 2.322104 2.888276 2.570057 12 H 3.850867 3.776412 2.539673 3.306459 2.930974 11 12 11 O 0.000000 12 H 0.958776 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 -0.767067 -0.725396 0.256205 2 1 0 -1.427205 -1.440866 0.759198 3 6 0 0.531622 -0.605809 1.050334 4 1 0 0.909900 -1.608642 1.260195 5 1 0 0.321925 -0.140920 2.011750 6 6 0 1.704774 0.119731 0.429773 7 8 0 1.937904 0.425458 -0.679071 8 8 0 -1.553998 0.438033 0.280922 9 8 0 -0.758318 1.566959 -0.054872 10 1 0 -0.580658 1.435546 -0.995465 11 8 0 -0.469723 -1.131677 -1.042907 12 1 0 -1.286852 -1.366446 -1.486117 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6925096 2.3693107 2.0441790 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 319.5403546487 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 = 319.5352266099 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 -0.000046 0.000071 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393077 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015049 -0.000026810 0.000025479 2 1 0.000010167 0.000008946 -0.000042417 3 6 -0.000031640 -0.000011247 0.000003406 4 1 0.000022250 0.000000816 -0.000017646 5 1 0.000012067 -0.000002767 -0.000003732 6 6 -0.000106406 0.000023912 0.000077453 7 8 0.000098020 -0.000003075 -0.000052488 8 8 0.000021278 0.000020140 0.000035648 9 8 -0.000022050 -0.000009208 -0.000043298 10 1 0.000003050 0.000002305 0.000010235 11 8 -0.000001712 -0.000012243 -0.000002771 12 1 -0.000020073 0.000009232 0.000010132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106406 RMS 0.000033912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104502 RMS 0.000025097 Search for a local minimum. Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -4.05D-07 DEPred=-2.77D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.59D-02 DXMaxT set to 2.21D-01 ITU= 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00100 0.00765 0.01002 0.01485 0.02657 Eigenvalues --- 0.04149 0.05710 0.05881 0.07059 0.10395 Eigenvalues --- 0.12279 0.14069 0.16160 0.16963 0.20149 Eigenvalues --- 0.22610 0.23357 0.26205 0.29049 0.30972 Eigenvalues --- 0.31837 0.33828 0.34254 0.36275 0.38071 Eigenvalues --- 0.44731 0.46753 0.51712 0.53516 1.14934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.63881699D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88491 -1.14285 0.21500 0.01651 0.02643 Iteration 1 RMS(Cart)= 0.00163187 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07068 0.00004 -0.00007 0.00009 0.00002 2.07070 R2 2.88549 0.00000 0.00003 0.00012 0.00014 2.88563 R3 2.65467 -0.00001 -0.00005 -0.00004 -0.00009 2.65458 R4 2.63288 0.00002 0.00008 0.00002 0.00010 2.63298 R5 2.06388 0.00001 -0.00009 0.00005 -0.00005 2.06383 R6 2.05661 0.00001 0.00003 0.00006 0.00009 2.05670 R7 2.85830 0.00003 -0.00015 0.00006 -0.00009 2.85821 R8 2.21780 -0.00010 0.00000 -0.00007 -0.00007 2.21772 R9 2.68603 -0.00004 0.00009 -0.00024 -0.00015 2.68588 R10 1.82586 0.00000 -0.00006 0.00007 0.00001 1.82587 R11 1.81182 0.00001 -0.00006 0.00003 -0.00003 1.81180 A1 1.90159 -0.00002 0.00008 -0.00011 -0.00003 1.90156 A2 1.76726 0.00000 0.00002 -0.00006 -0.00004 1.76722 A3 1.94571 0.00001 -0.00004 -0.00002 -0.00006 1.94565 A4 1.98496 0.00001 0.00005 0.00016 0.00021 1.98518 A5 1.90314 0.00000 -0.00007 -0.00006 -0.00013 1.90301 A6 1.95785 0.00000 -0.00003 0.00009 0.00005 1.95790 A7 1.89928 0.00000 -0.00006 0.00015 0.00009 1.89937 A8 1.90606 -0.00001 0.00020 -0.00008 0.00012 1.90618 A9 2.07586 0.00004 0.00005 0.00028 0.00033 2.07619 A10 1.86421 -0.00001 -0.00013 -0.00023 -0.00037 1.86384 A11 1.82414 -0.00001 0.00030 0.00010 0.00040 1.82454 A12 1.88282 -0.00001 -0.00039 -0.00026 -0.00064 1.88218 A13 2.30052 0.00008 0.00023 0.00036 0.00060 2.30112 A14 1.91776 0.00004 0.00011 -0.00003 0.00008 1.91784 A15 1.79763 0.00002 0.00020 -0.00026 -0.00007 1.79756 A16 1.89710 0.00004 0.00010 0.00014 0.00024 1.89734 D1 0.86030 -0.00001 -0.00209 -0.00117 -0.00326 0.85705 D2 -1.16868 0.00000 -0.00201 -0.00093 -0.00294 -1.17161 D3 2.94437 0.00000 -0.00169 -0.00072 -0.00241 2.94195 D4 2.81703 -0.00001 -0.00199 -0.00122 -0.00321 2.81382 D5 0.78805 0.00000 -0.00190 -0.00098 -0.00289 0.78516 D6 -1.38209 0.00000 -0.00159 -0.00078 -0.00237 -1.38445 D7 -1.26688 -0.00001 -0.00204 -0.00104 -0.00309 -1.26996 D8 2.98733 0.00000 -0.00196 -0.00080 -0.00276 2.98456 D9 0.81718 0.00000 -0.00165 -0.00060 -0.00224 0.81494 D10 2.91102 0.00000 -0.00010 0.00031 0.00021 2.91123 D11 0.87430 0.00001 -0.00023 0.00040 0.00017 0.87447 D12 -1.29577 0.00001 -0.00015 0.00029 0.00014 -1.29564 D13 0.85486 0.00001 -0.00201 -0.00020 -0.00221 0.85265 D14 2.95512 -0.00001 -0.00198 -0.00039 -0.00237 2.95275 D15 -1.11325 0.00000 -0.00198 -0.00017 -0.00215 -1.11540 D16 -0.29241 0.00001 0.00570 0.00341 0.00911 -0.28329 D17 1.82986 0.00002 0.00591 0.00386 0.00977 1.83963 D18 -2.47382 0.00000 0.00574 0.00353 0.00927 -2.46455 D19 1.22655 -0.00001 -0.00086 -0.00052 -0.00138 1.22518 Item Value Threshold Converged? Maximum Force 0.000105 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.005668 0.000006 NO RMS Displacement 0.001632 0.000004 NO Predicted change in Energy=-1.905938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211779 1.023760 0.815305 2 1 0 0.184156 0.993912 -0.279708 3 6 0 1.425514 1.837359 1.258779 4 1 0 1.438952 2.779636 0.706792 5 1 0 2.333759 1.301879 0.988832 6 6 0 1.542554 2.245945 2.710332 7 8 0 0.755647 2.278533 3.580377 8 8 0 0.303665 -0.343427 1.124602 9 8 0 0.656296 -0.507143 2.491699 10 1 0 -0.141290 -0.223155 2.957280 11 8 0 -0.941027 1.605197 1.339027 12 1 0 -1.705106 1.199604 0.925625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095768 0.000000 3 C 1.527011 2.149258 0.000000 4 H 2.144954 2.395100 1.092134 0.000000 5 H 2.147152 2.514921 1.088356 1.750426 0.000000 6 C 2.618363 3.514708 1.512497 2.075990 2.116797 7 O 3.084780 4.108175 2.456252 2.995914 3.187538 8 O 1.404744 1.942895 2.456089 3.349173 2.616629 9 O 2.313343 3.186970 2.758347 3.821173 2.888781 10 H 2.503499 3.473508 3.096045 4.071685 3.510895 11 O 1.393311 2.063979 2.379255 2.728246 3.307395 12 H 1.928092 2.250432 3.212242 3.525548 4.040654 6 7 8 9 10 6 C 0.000000 7 O 1.173568 0.000000 8 O 3.279364 3.620744 0.000000 9 O 2.900473 2.992504 1.421305 0.000000 10 H 2.998795 2.729687 1.889751 0.966208 0.000000 11 O 2.908472 2.890628 2.322147 2.888265 2.569278 12 H 3.850624 3.777181 2.540806 3.307838 2.932129 11 12 11 O 0.000000 12 H 0.958761 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 -0.767022 -0.725574 0.255544 2 1 0 -1.427102 -1.441648 0.757779 3 6 0 0.531823 -0.606962 1.049708 4 1 0 0.908423 -1.610050 1.261237 5 1 0 0.322851 -0.140493 2.010570 6 6 0 1.706180 0.116443 0.429048 7 8 0 1.937055 0.428263 -0.678530 8 8 0 -1.554076 0.437688 0.281525 9 8 0 -0.758743 1.567047 -0.053289 10 1 0 -0.580194 1.435875 -0.993753 11 8 0 -0.469663 -1.130532 -1.044033 12 1 0 -1.286455 -1.366852 -1.487008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6921946 2.3691670 2.0439211 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 319.5327457807 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 = 319.5276177443 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000553 -0.000071 -0.000052 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393321 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005899 -0.000019994 0.000000875 2 1 0.000012283 0.000013980 -0.000029960 3 6 -0.000037908 -0.000020485 0.000010590 4 1 0.000011928 0.000002455 -0.000006949 5 1 0.000009062 -0.000004084 -0.000005174 6 6 -0.000056371 0.000013522 0.000051862 7 8 0.000054670 -0.000003841 -0.000043971 8 8 0.000006987 0.000023515 -0.000016712 9 8 -0.000019486 0.000001789 0.000004048 10 1 0.000008503 -0.000002205 0.000024330 11 8 0.000018032 0.000011056 -0.000004022 12 1 -0.000013599 -0.000015707 0.000015082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056371 RMS 0.000022379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068889 RMS 0.000016084 Search for a local minimum. Step number 10 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.44D-07 DEPred=-1.91D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.88D-02 DXMaxT set to 2.21D-01 ITU= 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00076 0.00768 0.00990 0.01747 0.02628 Eigenvalues --- 0.04144 0.05674 0.05875 0.07144 0.10394 Eigenvalues --- 0.12272 0.14104 0.16380 0.17389 0.20215 Eigenvalues --- 0.22504 0.23649 0.25235 0.29553 0.30997 Eigenvalues --- 0.31470 0.33849 0.34242 0.36299 0.37788 Eigenvalues --- 0.44819 0.46554 0.51848 0.53469 1.12234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.99340468D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14217 0.04542 -0.44729 0.25412 0.00558 Iteration 1 RMS(Cart)= 0.00058316 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07070 0.00003 0.00004 0.00001 0.00005 2.07075 R2 2.88563 -0.00002 0.00001 -0.00001 0.00000 2.88563 R3 2.65458 -0.00002 -0.00005 -0.00002 -0.00006 2.65452 R4 2.63298 0.00000 0.00003 -0.00002 0.00001 2.63298 R5 2.06383 0.00001 0.00000 0.00000 -0.00001 2.06383 R6 2.05670 0.00001 0.00003 0.00002 0.00005 2.05674 R7 2.85821 0.00001 0.00000 -0.00003 -0.00003 2.85818 R8 2.21772 -0.00007 -0.00003 -0.00003 -0.00006 2.21766 R9 2.68588 0.00002 -0.00009 0.00012 0.00003 2.68591 R10 1.82587 0.00000 0.00000 0.00000 0.00001 1.82588 R11 1.81180 0.00001 0.00000 0.00000 0.00000 1.81180 A1 1.90156 -0.00001 -0.00001 0.00000 -0.00001 1.90156 A2 1.76722 0.00001 0.00007 0.00002 0.00009 1.76731 A3 1.94565 0.00001 0.00009 -0.00003 0.00006 1.94570 A4 1.98518 0.00000 -0.00004 0.00007 0.00003 1.98521 A5 1.90301 0.00000 -0.00007 -0.00002 -0.00009 1.90292 A6 1.95790 -0.00001 -0.00003 -0.00003 -0.00006 1.95784 A7 1.89937 0.00000 0.00000 0.00007 0.00007 1.89944 A8 1.90618 0.00000 0.00002 0.00001 0.00003 1.90620 A9 2.07619 0.00001 0.00005 0.00008 0.00014 2.07633 A10 1.86384 0.00000 -0.00008 -0.00008 -0.00016 1.86368 A11 1.82454 -0.00001 0.00009 0.00002 0.00011 1.82465 A12 1.88218 0.00000 -0.00010 -0.00012 -0.00021 1.88196 A13 2.30112 0.00002 0.00015 0.00005 0.00019 2.30131 A14 1.91784 0.00001 0.00005 -0.00003 0.00003 1.91787 A15 1.79756 0.00005 0.00010 0.00013 0.00023 1.79778 A16 1.89734 0.00001 0.00012 -0.00006 0.00006 1.89740 D1 0.85705 0.00000 -0.00073 -0.00049 -0.00122 0.85583 D2 -1.17161 0.00000 -0.00064 -0.00044 -0.00108 -1.17270 D3 2.94195 0.00000 -0.00057 -0.00035 -0.00092 2.94104 D4 2.81382 0.00000 -0.00067 -0.00042 -0.00109 2.81273 D5 0.78516 0.00001 -0.00058 -0.00038 -0.00096 0.78420 D6 -1.38445 0.00001 -0.00051 -0.00028 -0.00079 -1.38525 D7 -1.26996 -0.00001 -0.00079 -0.00043 -0.00122 -1.27119 D8 2.98456 -0.00001 -0.00070 -0.00039 -0.00109 2.98347 D9 0.81494 -0.00001 -0.00063 -0.00029 -0.00092 0.81402 D10 2.91123 -0.00001 0.00001 0.00000 0.00001 2.91124 D11 0.87447 0.00000 -0.00001 -0.00004 -0.00005 0.87443 D12 -1.29564 0.00001 0.00014 -0.00004 0.00010 -1.29553 D13 0.85265 0.00002 -0.00044 0.00059 0.00015 0.85280 D14 2.95275 0.00001 -0.00044 0.00056 0.00012 2.95287 D15 -1.11540 0.00000 -0.00057 0.00061 0.00004 -1.11536 D16 -0.28329 0.00000 0.00190 0.00127 0.00317 -0.28012 D17 1.83963 0.00001 0.00201 0.00143 0.00344 1.84307 D18 -2.46455 0.00000 0.00192 0.00130 0.00322 -2.46133 D19 1.22518 0.00000 -0.00038 -0.00031 -0.00068 1.22449 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.001801 0.000006 NO RMS Displacement 0.000583 0.000004 NO Predicted change in Energy=-4.301527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211723 1.023801 0.815222 2 1 0 0.184051 0.994143 -0.279821 3 6 0 1.425401 1.837438 1.258773 4 1 0 1.439480 2.779291 0.706088 5 1 0 2.333707 1.301582 0.989676 6 6 0 1.542054 2.246898 2.710097 7 8 0 0.755706 2.277651 3.580669 8 8 0 0.303643 -0.343378 1.124390 9 8 0 0.656317 -0.507244 2.491476 10 1 0 -0.140944 -0.222758 2.957317 11 8 0 -0.941041 1.605126 1.339169 12 1 0 -1.705198 1.199550 0.925889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095794 0.000000 3 C 1.527009 2.149271 0.000000 4 H 2.145004 2.394760 1.092130 0.000000 5 H 2.147187 2.515385 1.088382 1.750339 0.000000 6 C 2.618454 3.514709 1.512483 2.076058 2.116645 7 O 3.084762 4.108231 2.456314 2.997066 3.186855 8 O 1.404711 1.942955 2.456086 3.349055 2.616334 9 O 2.313351 3.187050 2.758365 3.821292 2.888060 10 H 2.503369 3.473547 3.095625 4.071618 3.509861 11 O 1.393314 2.064040 2.379176 2.728798 3.307304 12 H 1.928139 2.250597 3.212220 3.526031 4.040697 6 7 8 9 10 6 C 0.000000 7 O 1.173535 0.000000 8 O 3.279887 3.620423 0.000000 9 O 2.901314 2.991965 1.421322 0.000000 10 H 2.998800 2.728479 1.889928 0.966212 0.000000 11 O 2.908106 2.890599 2.322077 2.888161 2.568992 12 H 3.850322 3.777064 2.540762 3.307713 2.931987 11 12 11 O 0.000000 12 H 0.958764 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 -0.767065 -0.725699 0.255260 2 1 0 -1.427118 -1.442073 0.757158 3 6 0 0.531797 -0.607454 1.049447 4 1 0 0.907844 -1.610622 1.261558 5 1 0 0.323040 -0.140480 2.010140 6 6 0 1.706600 0.115228 0.428824 7 8 0 1.936726 0.429205 -0.678265 8 8 0 -1.554096 0.437528 0.281710 9 8 0 -0.758767 1.567061 -0.052599 10 1 0 -0.579543 1.436152 -0.992975 11 8 0 -0.469600 -1.129969 -1.044511 12 1 0 -1.286331 -1.366026 -1.487744 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6922633 2.3692238 2.0439663 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 319.5352730130 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 = 319.5301448228 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000008 0.000002 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393382 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002048 -0.000014279 0.000011104 2 1 0.000007604 0.000007551 -0.000011830 3 6 -0.000015485 -0.000008821 0.000003944 4 1 0.000005898 0.000000610 -0.000003838 5 1 0.000004369 -0.000001517 -0.000002743 6 6 -0.000015602 0.000005969 0.000013259 7 8 0.000015618 -0.000002036 -0.000009076 8 8 -0.000004586 0.000007851 -0.000001493 9 8 0.000006031 -0.000003803 0.000000403 10 1 -0.000004018 0.000003385 0.000000092 11 8 0.000006211 0.000022406 -0.000012664 12 1 -0.000008087 -0.000017314 0.000012843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022406 RMS 0.000009396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016705 RMS 0.000005493 Search for a local minimum. Step number 11 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -6.06D-08 DEPred=-4.30D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.54D-03 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00063 0.00775 0.00979 0.01356 0.02650 Eigenvalues --- 0.04135 0.05606 0.05849 0.07284 0.10233 Eigenvalues --- 0.12263 0.14108 0.16482 0.18370 0.20517 Eigenvalues --- 0.22458 0.23857 0.25014 0.30032 0.30870 Eigenvalues --- 0.31514 0.33851 0.34249 0.35163 0.38634 Eigenvalues --- 0.44603 0.46645 0.51872 0.53301 1.10524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.15935598D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.89115 -0.83018 -0.31577 0.39825 -0.14345 Iteration 1 RMS(Cart)= 0.00058528 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07075 0.00001 0.00005 0.00000 0.00005 2.07080 R2 2.88563 -0.00001 0.00001 -0.00002 -0.00001 2.88562 R3 2.65452 -0.00001 -0.00004 -0.00001 -0.00005 2.65447 R4 2.63298 0.00000 -0.00001 0.00003 0.00002 2.63301 R5 2.06383 0.00000 0.00001 -0.00001 -0.00001 2.06382 R6 2.05674 0.00000 0.00003 0.00001 0.00005 2.05679 R7 2.85818 0.00001 0.00000 -0.00001 -0.00001 2.85817 R8 2.21766 -0.00002 -0.00006 0.00002 -0.00004 2.21762 R9 2.68591 0.00000 0.00002 0.00000 0.00002 2.68593 R10 1.82588 0.00000 0.00001 0.00000 0.00001 1.82589 R11 1.81180 0.00001 0.00001 0.00001 0.00002 1.81182 A1 1.90156 0.00000 -0.00004 -0.00002 -0.00005 1.90150 A2 1.76731 0.00000 0.00004 0.00001 0.00005 1.76736 A3 1.94570 0.00000 0.00000 0.00002 0.00003 1.94573 A4 1.98521 0.00000 0.00006 0.00000 0.00006 1.98527 A5 1.90292 0.00000 -0.00003 -0.00002 -0.00006 1.90286 A6 1.95784 0.00000 -0.00003 0.00001 -0.00002 1.95782 A7 1.89944 0.00000 0.00009 -0.00002 0.00007 1.89951 A8 1.90620 0.00000 -0.00001 0.00004 0.00003 1.90623 A9 2.07633 0.00000 0.00014 -0.00001 0.00013 2.07646 A10 1.86368 0.00000 -0.00013 -0.00003 -0.00017 1.86351 A11 1.82465 0.00000 0.00004 0.00006 0.00010 1.82475 A12 1.88196 0.00000 -0.00015 -0.00004 -0.00019 1.88177 A13 2.30131 0.00001 0.00015 0.00003 0.00018 2.30149 A14 1.91787 0.00000 0.00001 0.00004 0.00005 1.91791 A15 1.79778 0.00000 0.00016 -0.00013 0.00003 1.79782 A16 1.89740 0.00000 0.00004 0.00000 0.00004 1.89744 D1 0.85583 0.00000 -0.00074 -0.00020 -0.00094 0.85489 D2 -1.17270 0.00000 -0.00062 -0.00018 -0.00080 -1.17349 D3 2.94104 0.00000 -0.00051 -0.00014 -0.00066 2.94038 D4 2.81273 0.00000 -0.00068 -0.00020 -0.00088 2.81185 D5 0.78420 0.00000 -0.00056 -0.00017 -0.00073 0.78347 D6 -1.38525 0.00000 -0.00045 -0.00014 -0.00060 -1.38584 D7 -1.27119 0.00000 -0.00070 -0.00021 -0.00091 -1.27209 D8 2.98347 0.00000 -0.00058 -0.00018 -0.00076 2.98271 D9 0.81402 0.00000 -0.00048 -0.00015 -0.00062 0.81340 D10 2.91124 0.00000 0.00006 -0.00016 -0.00010 2.91114 D11 0.87443 0.00000 0.00005 -0.00015 -0.00009 0.87433 D12 -1.29553 0.00000 0.00008 -0.00012 -0.00005 -1.29558 D13 0.85280 0.00002 0.00049 0.00063 0.00112 0.85392 D14 2.95287 0.00001 0.00042 0.00061 0.00103 2.95390 D15 -1.11536 0.00001 0.00045 0.00060 0.00105 -1.11431 D16 -0.28012 0.00000 0.00188 0.00108 0.00297 -0.27715 D17 1.84307 0.00000 0.00212 0.00110 0.00322 1.84629 D18 -2.46133 0.00000 0.00192 0.00107 0.00300 -2.45833 D19 1.22449 0.00000 -0.00053 -0.00026 -0.00079 1.22370 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001823 0.000006 NO RMS Displacement 0.000585 0.000004 NO Predicted change in Energy=-2.990248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211688 1.023885 0.815115 2 1 0 0.184102 0.994339 -0.279959 3 6 0 1.425318 1.837528 1.258764 4 1 0 1.439977 2.779023 0.705489 5 1 0 2.333681 1.301357 0.990388 6 6 0 1.541645 2.247710 2.709904 7 8 0 0.755840 2.276686 3.580996 8 8 0 0.303536 -0.343287 1.124215 9 8 0 0.656226 -0.507301 2.491293 10 1 0 -0.140740 -0.222111 2.957220 11 8 0 -0.941082 1.605221 1.339070 12 1 0 -1.705292 1.199050 0.926450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095820 0.000000 3 C 1.527003 2.149246 0.000000 4 H 2.145046 2.394457 1.092127 0.000000 5 H 2.147223 2.515697 1.088406 1.750248 0.000000 6 C 2.618541 3.514703 1.512477 2.076128 2.116516 7 O 3.084754 4.108317 2.456383 2.998154 3.186235 8 O 1.404684 1.942991 2.456105 3.348977 2.616152 9 O 2.313378 3.187109 2.758415 3.821425 2.887528 10 H 2.503063 3.473414 3.095062 4.071335 3.508867 11 O 1.393327 2.064091 2.379132 2.729227 3.307263 12 H 1.928183 2.251030 3.212290 3.526734 4.040774 6 7 8 9 10 6 C 0.000000 7 O 1.173512 0.000000 8 O 3.280333 3.620029 0.000000 9 O 2.902041 2.991314 1.421335 0.000000 10 H 2.998600 2.727075 1.889966 0.966218 0.000000 11 O 2.907905 2.890786 2.322051 2.888211 2.568677 12 H 3.850064 3.776915 2.540335 3.307134 2.931134 11 12 11 O 0.000000 12 H 0.958773 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 -0.767156 -0.725759 0.255003 2 1 0 -1.427246 -1.442293 0.756682 3 6 0 0.531785 -0.608071 1.049131 4 1 0 0.907252 -1.611374 1.261614 5 1 0 0.323341 -0.140762 2.009756 6 6 0 1.707021 0.113934 0.428555 7 8 0 1.936393 0.430069 -0.678051 8 8 0 -1.554017 0.437538 0.281941 9 8 0 -0.758578 1.567160 -0.051862 10 1 0 -0.578722 1.436295 -0.992130 11 8 0 -0.469783 -1.129527 -1.044959 12 1 0 -1.286643 -1.364403 -1.488602 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6921493 2.3693432 2.0439783 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 319.5366632687 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 = 319.5315347502 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 -0.000033 0.000050 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393426 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000625 -0.000012393 0.000002494 2 1 0.000000489 0.000001496 0.000003891 3 6 0.000001714 0.000005770 0.000003944 4 1 -0.000000719 -0.000000996 -0.000000881 5 1 -0.000001927 -0.000000789 0.000000800 6 6 0.000014643 -0.000000674 -0.000015159 7 8 -0.000013072 -0.000000409 0.000012320 8 8 -0.000008668 -0.000001031 -0.000000974 9 8 0.000006021 -0.000000580 -0.000002217 10 1 -0.000002612 0.000002196 -0.000001057 11 8 0.000002830 0.000019541 -0.000008047 12 1 0.000001926 -0.000012130 0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019541 RMS 0.000007002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018516 RMS 0.000004282 Search for a local minimum. Step number 12 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -4.48D-08 DEPred=-2.99D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 6.15D-03 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00066 0.00624 0.00810 0.01017 0.02692 Eigenvalues --- 0.04134 0.05631 0.05883 0.07322 0.10449 Eigenvalues --- 0.12290 0.14137 0.16698 0.17828 0.20398 Eigenvalues --- 0.22641 0.23705 0.25460 0.30270 0.30958 Eigenvalues --- 0.31974 0.33863 0.34248 0.36091 0.39170 Eigenvalues --- 0.44837 0.46790 0.51972 0.53318 1.15483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.34733761D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.84208 -1.11619 0.10643 0.22088 -0.05319 Iteration 1 RMS(Cart)= 0.00030465 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 0.00000 0.00002 -0.00001 0.00001 2.07081 R2 2.88562 0.00000 -0.00003 0.00003 0.00000 2.88561 R3 2.65447 0.00000 -0.00001 -0.00001 -0.00002 2.65445 R4 2.63301 0.00000 0.00001 -0.00001 0.00000 2.63300 R5 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R6 2.05679 0.00000 0.00001 -0.00001 0.00000 2.05679 R7 2.85817 0.00000 0.00000 0.00000 -0.00001 2.85816 R8 2.21762 0.00002 -0.00001 0.00001 0.00001 2.21762 R9 2.68593 0.00000 0.00005 -0.00003 0.00002 2.68595 R10 1.82589 0.00000 0.00000 0.00000 0.00001 1.82589 R11 1.81182 0.00000 0.00002 0.00000 0.00001 1.81183 A1 1.90150 0.00000 -0.00003 0.00002 -0.00001 1.90149 A2 1.76736 0.00000 0.00002 -0.00002 0.00001 1.76737 A3 1.94573 0.00000 0.00001 -0.00003 -0.00002 1.94571 A4 1.98527 0.00000 0.00001 0.00006 0.00007 1.98534 A5 1.90286 -0.00001 -0.00001 -0.00004 -0.00005 1.90280 A6 1.95782 0.00000 -0.00001 0.00001 0.00001 1.95783 A7 1.89951 0.00000 0.00002 0.00000 0.00001 1.89952 A8 1.90623 0.00000 0.00001 -0.00002 -0.00001 1.90623 A9 2.07646 0.00000 0.00001 0.00001 0.00002 2.07648 A10 1.86351 0.00000 -0.00004 0.00001 -0.00003 1.86348 A11 1.82475 0.00000 0.00001 0.00003 0.00004 1.82479 A12 1.88177 0.00000 -0.00002 -0.00002 -0.00004 1.88173 A13 2.30149 0.00000 0.00001 0.00002 0.00002 2.30152 A14 1.91791 0.00000 0.00002 0.00001 0.00003 1.91794 A15 1.79782 -0.00001 -0.00003 0.00005 0.00002 1.79784 A16 1.89744 -0.00001 -0.00003 -0.00006 -0.00009 1.89735 D1 0.85489 0.00000 -0.00004 -0.00009 -0.00013 0.85476 D2 -1.17349 0.00000 -0.00001 -0.00008 -0.00009 -1.17358 D3 2.94038 0.00000 0.00000 -0.00004 -0.00004 2.94034 D4 2.81185 0.00000 -0.00002 -0.00006 -0.00008 2.81177 D5 0.78347 0.00000 0.00001 -0.00006 -0.00005 0.78342 D6 -1.38584 0.00000 0.00002 -0.00002 0.00000 -1.38584 D7 -1.27209 0.00000 -0.00003 -0.00003 -0.00006 -1.27216 D8 2.98271 0.00000 0.00000 -0.00003 -0.00003 2.98268 D9 0.81340 0.00000 0.00001 0.00001 0.00002 0.81342 D10 2.91114 0.00000 -0.00013 -0.00016 -0.00029 2.91085 D11 0.87433 0.00000 -0.00012 -0.00019 -0.00031 0.87402 D12 -1.29558 0.00000 -0.00011 -0.00020 -0.00030 -1.29588 D13 0.85392 0.00001 0.00112 0.00015 0.00127 0.85519 D14 2.95390 0.00001 0.00109 0.00012 0.00121 2.95510 D15 -1.11431 0.00001 0.00109 0.00018 0.00127 -1.11304 D16 -0.27715 0.00000 0.00051 0.00027 0.00078 -0.27637 D17 1.84629 0.00000 0.00056 0.00029 0.00085 1.84714 D18 -2.45833 0.00000 0.00051 0.00031 0.00081 -2.45752 D19 1.22370 0.00000 -0.00028 0.00004 -0.00024 1.22346 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000949 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-1.141050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211677 1.023962 0.815014 2 1 0 0.184211 0.994399 -0.280068 3 6 0 1.425306 1.837547 1.258767 4 1 0 1.440158 2.778976 0.705385 5 1 0 2.333663 1.301269 0.990575 6 6 0 1.541510 2.247819 2.709888 7 8 0 0.755797 2.276280 3.581084 8 8 0 0.303299 -0.343205 1.124158 9 8 0 0.656185 -0.507272 2.491190 10 1 0 -0.140558 -0.221698 2.957273 11 8 0 -0.941079 1.605474 1.338801 12 1 0 -1.705270 1.198548 0.926876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095825 0.000000 3 C 1.527001 2.149239 0.000000 4 H 2.145055 2.394417 1.092127 0.000000 5 H 2.147218 2.515719 1.088409 1.750229 0.000000 6 C 2.618555 3.514706 1.512474 2.076158 2.116483 7 O 3.084722 4.108336 2.456396 2.998450 3.186070 8 O 1.404674 1.942992 2.456155 3.349005 2.616202 9 O 2.313402 3.187106 2.758367 3.821406 2.887317 10 H 2.503000 3.473434 3.094728 4.071082 3.508432 11 O 1.393325 2.064081 2.379084 2.729215 3.307225 12 H 1.928128 2.251340 3.212317 3.527114 4.040741 6 7 8 9 10 6 C 0.000000 7 O 1.173515 0.000000 8 O 3.280413 3.619798 0.000000 9 O 2.902096 2.990979 1.421345 0.000000 10 H 2.998177 2.726258 1.889995 0.966222 0.000000 11 O 2.907874 2.890883 2.322046 2.888416 2.568821 12 H 3.849894 3.776663 2.539738 3.306565 2.930518 11 12 11 O 0.000000 12 H 0.958780 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 -0.767244 -0.725722 0.254969 2 1 0 -1.427426 -1.442165 0.756669 3 6 0 0.531745 -0.608262 1.049050 4 1 0 0.907001 -1.611627 1.261615 5 1 0 0.323420 -0.140855 2.009657 6 6 0 1.707108 0.113512 0.428454 7 8 0 1.936240 0.430207 -0.678045 8 8 0 -1.553956 0.437665 0.281858 9 8 0 -0.758317 1.567260 -0.051602 10 1 0 -0.578042 1.436405 -0.991795 11 8 0 -0.469920 -1.129589 -1.044972 12 1 0 -1.286973 -1.363280 -1.488900 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6920055 2.3695257 2.0439963 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 319.5384374536 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 = 319.5333086573 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000012 0.000053 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393445 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000839 -0.000003989 -0.000003142 2 1 -0.000000450 -0.000000594 0.000004380 3 6 0.000007138 0.000004649 0.000000798 4 1 -0.000002472 -0.000002865 0.000000057 5 1 0.000000073 -0.000000218 0.000001396 6 6 0.000009035 -0.000001717 -0.000012487 7 8 -0.000008506 0.000000305 0.000007770 8 8 -0.000002503 0.000000771 0.000006624 9 8 0.000001548 -0.000001937 -0.000002892 10 1 -0.000000778 0.000001030 -0.000001966 11 8 -0.000004386 0.000005809 -0.000001663 12 1 0.000000462 -0.000001245 0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012487 RMS 0.000004212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012140 RMS 0.000002856 Search for a local minimum. Step number 13 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.87D-08 DEPred=-1.14D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.66D-03 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00063 0.00459 0.00808 0.01021 0.02658 Eigenvalues --- 0.04153 0.05649 0.05894 0.07351 0.10412 Eigenvalues --- 0.12291 0.14185 0.16632 0.17668 0.20388 Eigenvalues --- 0.22601 0.23779 0.25325 0.30465 0.31075 Eigenvalues --- 0.32287 0.33878 0.34261 0.36732 0.39367 Eigenvalues --- 0.44974 0.47222 0.52061 0.53381 1.15195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.77174815D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25702 -0.26946 -0.09372 0.12656 -0.02040 Iteration 1 RMS(Cart)= 0.00006900 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 R2 2.88561 0.00000 0.00000 0.00000 0.00001 2.88562 R3 2.65445 0.00000 0.00000 0.00000 0.00000 2.65445 R4 2.63300 0.00000 0.00000 0.00001 0.00001 2.63302 R5 2.06382 0.00000 0.00000 -0.00001 -0.00001 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85816 0.00000 0.00000 -0.00001 -0.00001 2.85815 R8 2.21762 0.00001 0.00001 0.00000 0.00001 2.21763 R9 2.68595 -0.00001 0.00000 -0.00001 -0.00001 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76737 0.00000 -0.00001 0.00000 0.00000 1.76737 A3 1.94571 0.00000 -0.00001 0.00000 -0.00001 1.94570 A4 1.98534 0.00000 0.00002 0.00000 0.00002 1.98536 A5 1.90280 0.00000 -0.00001 0.00000 -0.00001 1.90279 A6 1.95783 0.00000 0.00001 0.00000 0.00001 1.95784 A7 1.89952 0.00000 0.00000 -0.00002 -0.00003 1.89950 A8 1.90623 0.00000 0.00000 0.00002 0.00002 1.90625 A9 2.07648 0.00000 0.00000 -0.00001 -0.00002 2.07646 A10 1.86348 0.00000 0.00000 0.00001 0.00001 1.86350 A11 1.82479 0.00000 0.00001 0.00001 0.00001 1.82480 A12 1.88173 0.00000 0.00000 0.00000 0.00000 1.88172 A13 2.30152 0.00000 0.00000 -0.00001 -0.00001 2.30151 A14 1.91794 0.00001 0.00001 0.00003 0.00004 1.91798 A15 1.79784 0.00000 -0.00002 0.00001 -0.00001 1.79783 A16 1.89735 0.00000 -0.00003 0.00001 -0.00002 1.89734 D1 0.85476 0.00000 0.00004 0.00001 0.00005 0.85482 D2 -1.17358 0.00000 0.00004 0.00000 0.00004 -1.17354 D3 2.94034 0.00000 0.00005 -0.00001 0.00004 2.94038 D4 2.81177 0.00000 0.00004 0.00002 0.00006 2.81183 D5 0.78342 0.00000 0.00004 0.00000 0.00004 0.78346 D6 -1.38584 0.00000 0.00004 0.00000 0.00004 -1.38580 D7 -1.27216 0.00000 0.00006 0.00002 0.00008 -1.27208 D8 2.98268 0.00000 0.00006 0.00000 0.00006 2.98275 D9 0.81342 0.00000 0.00007 0.00000 0.00006 0.81348 D10 2.91085 0.00000 -0.00007 -0.00004 -0.00012 2.91074 D11 0.87402 0.00000 -0.00007 -0.00005 -0.00012 0.87390 D12 -1.29588 0.00000 -0.00009 -0.00004 -0.00013 -1.29601 D13 0.85519 0.00000 0.00025 0.00002 0.00027 0.85546 D14 2.95510 0.00000 0.00024 0.00001 0.00025 2.95536 D15 -1.11304 0.00000 0.00027 0.00001 0.00028 -1.11276 D16 -0.27637 0.00000 0.00001 0.00011 0.00012 -0.27625 D17 1.84714 0.00000 0.00001 0.00007 0.00009 1.84723 D18 -2.45752 0.00000 0.00002 0.00009 0.00011 -2.45741 D19 1.22346 0.00000 -0.00001 -0.00001 -0.00002 1.22345 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.116335D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211675 1.023979 0.814998 2 1 0 0.184246 0.994384 -0.280081 3 6 0 1.425314 1.837548 1.258764 4 1 0 1.440154 2.778973 0.705381 5 1 0 2.333679 1.301274 0.990592 6 6 0 1.541484 2.247807 2.709883 7 8 0 0.755763 2.276169 3.581082 8 8 0 0.303222 -0.343183 1.124180 9 8 0 0.656199 -0.507281 2.491180 10 1 0 -0.140483 -0.221624 2.957316 11 8 0 -0.941083 1.605568 1.338714 12 1 0 -1.705272 1.198485 0.926936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095821 0.000000 3 C 1.527005 2.149237 0.000000 4 H 2.145037 2.394409 1.092123 0.000000 5 H 2.147238 2.515721 1.088408 1.750235 0.000000 6 C 2.618538 3.514690 1.512466 2.076158 2.116473 7 O 3.084677 4.108306 2.456389 2.998476 3.186044 8 O 1.404673 1.942985 2.456175 3.349010 2.616265 9 O 2.313427 3.187102 2.758371 3.821403 2.887313 10 H 2.503012 3.473451 3.094671 4.071020 3.508376 11 O 1.393332 2.064075 2.379084 2.729153 3.307242 12 H 1.928125 2.251405 3.212333 3.527143 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173521 0.000000 8 O 3.280393 3.619691 0.000000 9 O 2.902080 2.990885 1.421340 0.000000 10 H 2.998054 2.726043 1.889983 0.966222 0.000000 11 O 2.907871 2.890883 2.322057 2.888532 2.568942 12 H 3.849857 3.776583 2.539625 3.306515 2.930481 11 12 11 O 0.000000 12 H 0.958782 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 -0.767253 -0.725705 0.254990 2 1 0 -1.427461 -1.442088 0.756730 3 6 0 0.531747 -0.608265 1.049063 4 1 0 0.906963 -1.611643 1.261618 5 1 0 0.323465 -0.140835 2.009667 6 6 0 1.707107 0.113464 0.428426 7 8 0 1.936165 0.430214 -0.678078 8 8 0 -1.553927 0.437709 0.281798 9 8 0 -0.758258 1.567302 -0.051575 10 1 0 -0.577883 1.436437 -0.991747 11 8 0 -0.469939 -1.129686 -1.044925 12 1 0 -1.287032 -1.363145 -1.488904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918901 2.3696168 2.0440090 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 319.5388236812 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 = 319.5336948193 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000005 0.000009 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000540 -0.000002751 -0.000000293 2 1 -0.000000705 -0.000000915 0.000001472 3 6 0.000002450 0.000001815 0.000000079 4 1 -0.000000337 -0.000000946 -0.000000884 5 1 -0.000000654 -0.000000530 0.000000213 6 6 0.000002212 -0.000000819 -0.000003208 7 8 -0.000001401 0.000000924 0.000001773 8 8 -0.000001043 0.000000129 0.000001525 9 8 -0.000000733 0.000000541 -0.000001162 10 1 -0.000000094 0.000000576 0.000000608 11 8 -0.000001064 0.000001415 -0.000000171 12 1 0.000000831 0.000000560 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003208 RMS 0.000001243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002959 RMS 0.000000767 Search for a local minimum. Step number 14 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.62D-09 DEPred=-1.12D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.67D-04 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00065 0.00476 0.00812 0.00983 0.02601 Eigenvalues --- 0.04164 0.05609 0.05823 0.07314 0.10204 Eigenvalues --- 0.12255 0.13858 0.16560 0.18207 0.20605 Eigenvalues --- 0.22074 0.23874 0.25142 0.30569 0.30694 Eigenvalues --- 0.32009 0.33915 0.34294 0.34947 0.38646 Eigenvalues --- 0.44798 0.47049 0.52042 0.53339 1.09093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.80753994D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.16350 -0.13822 -0.09475 0.08542 -0.01594 Iteration 1 RMS(Cart)= 0.00002320 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88562 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65445 0.00000 0.00000 0.00000 0.00000 2.65445 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85815 0.00000 0.00000 0.00000 0.00000 2.85815 R8 2.21763 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 0.00000 -0.00001 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76737 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94570 0.00000 0.00000 0.00000 -0.00001 1.94569 A4 1.98536 0.00000 0.00000 0.00001 0.00001 1.98537 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89950 0.00000 -0.00001 0.00000 -0.00001 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A9 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07646 A10 1.86350 0.00000 0.00001 0.00000 0.00001 1.86351 A11 1.82480 0.00000 0.00000 0.00000 0.00000 1.82481 A12 1.88172 0.00000 0.00001 0.00000 0.00001 1.88173 A13 2.30151 0.00000 -0.00001 0.00001 0.00000 2.30150 A14 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A15 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A16 1.89734 0.00000 -0.00001 0.00000 -0.00001 1.89733 D1 0.85482 0.00000 0.00005 0.00000 0.00005 0.85486 D2 -1.17354 0.00000 0.00004 0.00000 0.00004 -1.17350 D3 2.94038 0.00000 0.00004 0.00000 0.00004 2.94041 D4 2.81183 0.00000 0.00005 -0.00001 0.00005 2.81187 D5 0.78346 0.00000 0.00004 0.00000 0.00004 0.78350 D6 -1.38580 0.00000 0.00004 0.00000 0.00004 -1.38577 D7 -1.27208 0.00000 0.00005 0.00000 0.00005 -1.27202 D8 2.98275 0.00000 0.00004 0.00000 0.00005 2.98279 D9 0.81348 0.00000 0.00004 0.00001 0.00005 0.81353 D10 2.91074 0.00000 -0.00002 -0.00001 -0.00003 2.91071 D11 0.87390 0.00000 -0.00002 -0.00001 -0.00003 0.87387 D12 -1.29601 0.00000 -0.00002 -0.00001 -0.00003 -1.29604 D13 0.85546 0.00000 0.00000 0.00000 0.00000 0.85546 D14 2.95536 0.00000 0.00000 -0.00001 -0.00001 2.95535 D15 -1.11276 0.00000 0.00001 0.00000 0.00000 -1.11276 D16 -0.27625 0.00000 -0.00012 0.00002 -0.00010 -0.27635 D17 1.84723 0.00000 -0.00013 0.00002 -0.00011 1.84712 D18 -2.45741 0.00000 -0.00012 0.00002 -0.00010 -2.45751 D19 1.22345 0.00000 0.00004 0.00001 0.00005 1.22349 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.717355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211675 1.023976 0.815000 2 1 0 0.184251 0.994369 -0.280076 3 6 0 1.425317 1.837547 1.258765 4 1 0 1.440129 2.778983 0.705401 5 1 0 2.333681 1.301287 0.990567 6 6 0 1.541496 2.247775 2.709891 7 8 0 0.755757 2.276188 3.581075 8 8 0 0.303207 -0.343184 1.124193 9 8 0 0.656208 -0.507279 2.491183 10 1 0 -0.140473 -0.221649 2.957334 11 8 0 -0.941082 1.605585 1.338697 12 1 0 -1.705267 1.198503 0.926914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527007 2.149238 0.000000 4 H 2.145032 2.394419 1.092123 0.000000 5 H 2.147238 2.515706 1.088407 1.750240 0.000000 6 C 2.618533 3.514689 1.512465 2.076159 2.116475 7 O 3.084677 4.108305 2.456388 2.998444 3.186064 8 O 1.404672 1.942979 2.456182 3.349016 2.616289 9 O 2.313426 3.187094 2.758368 3.821396 2.887330 10 H 2.503035 3.473467 3.094693 4.071032 3.508411 11 O 1.393333 2.064070 2.379083 2.729119 3.307244 12 H 1.928121 2.251394 3.212329 3.527110 4.040757 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280376 3.619694 0.000000 9 O 2.902049 2.990897 1.421337 0.000000 10 H 2.998049 2.726073 1.889982 0.966221 0.000000 11 O 2.907881 2.890887 2.322061 2.888556 2.568997 12 H 3.849863 3.776588 2.539623 3.306539 2.930532 11 12 11 O 0.000000 12 H 0.958781 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 -0.767255 -0.725694 0.255005 2 1 0 -1.427470 -1.442054 0.756765 3 6 0 0.531747 -0.608242 1.049077 4 1 0 0.906970 -1.611619 1.261617 5 1 0 0.323462 -0.140819 2.009682 6 6 0 1.707092 0.113502 0.428431 7 8 0 1.936173 0.430179 -0.678092 8 8 0 -1.553926 0.437722 0.281772 9 8 0 -0.758250 1.567307 -0.051599 10 1 0 -0.577887 1.436450 -0.991774 11 8 0 -0.469939 -1.129728 -1.044894 12 1 0 -1.287035 -1.363198 -1.488861 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918723 2.3696250 2.0440031 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 319.5386974844 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 = 319.5335686241 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000001 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000368 -0.000001001 -0.000000319 2 1 -0.000000330 -0.000000517 0.000000071 3 6 0.000000540 -0.000001090 0.000000109 4 1 0.000000315 -0.000000689 -0.000000425 5 1 0.000000052 -0.000000765 -0.000000333 6 6 -0.000000232 0.000002042 -0.000001365 7 8 0.000000916 -0.000000316 -0.000000153 8 8 -0.000000621 0.000000491 0.000000715 9 8 -0.000000458 0.000000135 0.000000727 10 1 -0.000000283 0.000000698 0.000000596 11 8 -0.000000171 0.000000482 0.000000198 12 1 -0.000000098 0.000000530 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000929 RMS 0.000000295 Search for a local minimum. Step number 15 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.22D-10 DEPred=-8.72D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 2.33D-04 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00151 0.00353 0.00721 0.00965 0.02737 Eigenvalues --- 0.04252 0.05391 0.05705 0.07141 0.09715 Eigenvalues --- 0.12094 0.13043 0.16705 0.18033 0.20533 Eigenvalues --- 0.21447 0.24008 0.25352 0.28765 0.30670 Eigenvalues --- 0.31475 0.33927 0.34059 0.34334 0.38750 Eigenvalues --- 0.44821 0.46889 0.52015 0.53279 1.06018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.66457428D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00161 1.19941 -0.16842 -0.10586 0.07647 Iteration 1 RMS(Cart)= 0.00001072 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65445 0.00000 0.00000 0.00000 0.00000 2.65445 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85815 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 -0.00001 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98537 0.00000 -0.00001 0.00001 0.00000 1.98537 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A9 2.07646 0.00000 -0.00001 0.00000 0.00000 2.07645 A10 1.86351 0.00000 0.00001 0.00000 0.00000 1.86351 A11 1.82481 0.00000 -0.00001 0.00001 0.00000 1.82481 A12 1.88173 0.00000 0.00001 0.00000 0.00000 1.88173 A13 2.30150 0.00000 -0.00001 0.00001 0.00000 2.30150 A14 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A15 1.79783 0.00000 -0.00001 0.00001 0.00000 1.79783 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85486 0.00000 0.00003 -0.00001 0.00002 0.85489 D2 -1.17350 0.00000 0.00003 -0.00001 0.00002 -1.17348 D3 2.94041 0.00000 0.00002 0.00000 0.00002 2.94043 D4 2.81187 0.00000 0.00003 -0.00001 0.00002 2.81189 D5 0.78350 0.00000 0.00002 0.00000 0.00002 0.78352 D6 -1.38577 0.00000 0.00002 0.00000 0.00002 -1.38575 D7 -1.27202 0.00000 0.00003 0.00000 0.00003 -1.27200 D8 2.98279 0.00000 0.00002 0.00000 0.00002 2.98282 D9 0.81353 0.00000 0.00001 0.00001 0.00002 0.81355 D10 2.91071 0.00000 0.00000 -0.00001 -0.00001 2.91070 D11 0.87387 0.00000 0.00000 -0.00001 -0.00001 0.87387 D12 -1.29604 0.00000 0.00000 -0.00001 -0.00001 -1.29606 D13 0.85546 0.00000 0.00001 0.00000 0.00000 0.85546 D14 2.95535 0.00000 0.00001 -0.00001 0.00000 2.95535 D15 -1.11276 0.00000 0.00001 0.00000 0.00001 -1.11275 D16 -0.27635 0.00000 -0.00008 0.00003 -0.00005 -0.27640 D17 1.84712 0.00000 -0.00009 0.00003 -0.00006 1.84705 D18 -2.45751 0.00000 -0.00009 0.00003 -0.00006 -2.45756 D19 1.22349 0.00000 0.00000 0.00002 0.00002 1.22351 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.375848D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211676 1.023975 0.815001 2 1 0 0.184254 0.994363 -0.280074 3 6 0 1.425319 1.837546 1.258765 4 1 0 1.440118 2.778988 0.705412 5 1 0 2.333682 1.301292 0.990554 6 6 0 1.541503 2.247757 2.709895 7 8 0 0.755753 2.276202 3.581069 8 8 0 0.303202 -0.343184 1.124198 9 8 0 0.656211 -0.507279 2.491185 10 1 0 -0.140472 -0.221659 2.957341 11 8 0 -0.941081 1.605592 1.338691 12 1 0 -1.705265 1.198507 0.926908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095818 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145030 2.394424 1.092123 0.000000 5 H 2.147239 2.515699 1.088406 1.750242 0.000000 6 C 2.618531 3.514688 1.512465 2.076159 2.116477 7 O 3.084676 4.108303 2.456387 2.998425 3.186075 8 O 1.404673 1.942978 2.456183 3.349018 2.616298 9 O 2.313427 3.187091 2.758367 3.821393 2.887340 10 H 2.503045 3.473473 3.094702 4.071035 3.508428 11 O 1.393333 2.064069 2.379084 2.729104 3.307245 12 H 1.928120 2.251392 3.212329 3.527098 4.040756 6 7 8 9 10 6 C 0.000000 7 O 1.173523 0.000000 8 O 3.280365 3.619696 0.000000 9 O 2.902033 2.990906 1.421336 0.000000 10 H 2.998046 2.726089 1.889981 0.966221 0.000000 11 O 2.907886 2.890887 2.322063 2.888565 2.569018 12 H 3.849866 3.776587 2.539621 3.306545 2.930548 11 12 11 O 0.000000 12 H 0.958781 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 -0.767254 -0.725690 0.255012 2 1 0 -1.427472 -1.442042 0.756781 3 6 0 0.531747 -0.608229 1.049084 4 1 0 0.906978 -1.611605 1.261617 5 1 0 0.323459 -0.140810 2.009690 6 6 0 1.707083 0.113525 0.428434 7 8 0 1.936176 0.430161 -0.678099 8 8 0 -1.553926 0.437726 0.281761 9 8 0 -0.758249 1.567308 -0.051613 10 1 0 -0.577892 1.436453 -0.991789 11 8 0 -0.469938 -1.129747 -1.044880 12 1 0 -1.287035 -1.363219 -1.488843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918661 2.3696279 2.0440018 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 319.5386630336 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 = 319.5335341737 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000308 -0.000000524 -0.000000079 2 1 -0.000000200 -0.000000408 -0.000000446 3 6 -0.000000371 -0.000001163 -0.000000096 4 1 0.000000553 -0.000000527 -0.000000617 5 1 0.000000240 -0.000000830 -0.000000409 6 6 -0.000000754 0.000000846 0.000000191 7 8 0.000001633 0.000000427 -0.000001257 8 8 -0.000000498 0.000000620 0.000000174 9 8 -0.000000473 0.000000190 0.000001369 10 1 -0.000000257 0.000000693 0.000000632 11 8 0.000000194 0.000000109 0.000000323 12 1 -0.000000376 0.000000566 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001633 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001341 RMS 0.000000311 Search for a local minimum. Step number 16 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.90D-11 DEPred=-1.38D-10 R= 5.74D-01 Trust test= 5.74D-01 RLast= 1.21D-04 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- -0.03028 0.00084 0.00262 0.00802 0.02402 Eigenvalues --- 0.03784 0.04559 0.05659 0.06679 0.08808 Eigenvalues --- 0.11754 0.12781 0.16614 0.16894 0.20005 Eigenvalues --- 0.21142 0.23639 0.25051 0.27126 0.30642 Eigenvalues --- 0.31290 0.33548 0.33930 0.34320 0.38200 Eigenvalues --- 0.44602 0.46919 0.51973 0.53165 1.01193 Use linear search instead of GDIIS. RFO step: Lambda=-3.02804127D-02 EMin=-3.02804097D-02 I= 1 Eig= -3.03D-02 Dot1= 1.13D-07 I= 1 Stepn= 5.52D-01 RXN= 5.52D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.13D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.52D-01 in eigenvector direction(s). Step.Grad= -5.48D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.221) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09168883 RMS(Int)= 0.01656221 Iteration 2 RMS(Cart)= 0.01712323 RMS(Int)= 0.00112677 Iteration 3 RMS(Cart)= 0.00055181 RMS(Int)= 0.00099362 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00099362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 0.00000 0.00000 0.04202 0.04202 2.11282 R2 2.88563 0.00000 0.00000 -0.04874 -0.04874 2.83689 R3 2.65445 0.00000 0.00000 0.01221 0.01221 2.66665 R4 2.63302 0.00000 0.00000 -0.02526 -0.02526 2.60776 R5 2.06381 0.00000 0.00000 0.02008 0.02008 2.08389 R6 2.05679 0.00000 0.00000 0.01756 0.01756 2.07435 R7 2.85814 0.00000 0.00000 0.03564 0.03564 2.89378 R8 2.21764 0.00000 0.00000 -0.03494 -0.03494 2.18270 R9 2.68594 0.00000 0.00000 0.06585 0.06585 2.75179 R10 1.82589 0.00000 0.00000 0.00378 0.00378 1.82968 R11 1.81183 0.00000 0.00000 0.01257 0.01257 1.82441 A1 1.90149 0.00000 0.00000 -0.00828 -0.00987 1.89162 A2 1.76736 0.00000 0.00000 0.03517 0.03469 1.80205 A3 1.94569 0.00000 0.00000 0.05054 0.04981 1.99550 A4 1.98537 0.00000 0.00000 -0.09541 -0.09580 1.88957 A5 1.90279 0.00000 0.00000 0.05295 0.05052 1.95330 A6 1.95784 0.00000 0.00000 -0.03473 -0.03434 1.92350 A7 1.89949 0.00000 0.00000 0.08890 0.08835 1.98784 A8 1.90625 0.00000 0.00000 -0.05330 -0.05221 1.85403 A9 2.07645 0.00000 0.00000 0.02780 0.02642 2.10288 A10 1.86351 0.00000 0.00000 -0.04078 -0.03942 1.82409 A11 1.82481 0.00000 0.00000 -0.02874 -0.03154 1.79327 A12 1.88173 0.00000 0.00000 0.00007 0.00020 1.88193 A13 2.30150 0.00000 0.00000 0.00071 0.00071 2.30221 A14 1.91798 0.00000 0.00000 -0.04693 -0.04693 1.87105 A15 1.79783 0.00000 0.00000 -0.01558 -0.01558 1.78225 A16 1.89733 0.00000 0.00000 0.04623 0.04623 1.94356 D1 0.85489 0.00000 0.00000 -0.04406 -0.04556 0.80933 D2 -1.17348 0.00000 0.00000 -0.01543 -0.01528 -1.18877 D3 2.94043 0.00000 0.00000 0.01064 0.01115 2.95158 D4 2.81189 0.00000 0.00000 -0.05857 -0.05921 2.75269 D5 0.78352 0.00000 0.00000 -0.02993 -0.02893 0.75459 D6 -1.38575 0.00000 0.00000 -0.00386 -0.00250 -1.38825 D7 -1.27200 0.00000 0.00000 -0.13361 -0.13513 -1.40712 D8 2.98282 0.00000 0.00000 -0.10498 -0.10485 2.87796 D9 0.81355 0.00000 0.00000 -0.07891 -0.07842 0.73513 D10 2.91070 0.00000 0.00000 0.03685 0.03653 2.94723 D11 0.87387 0.00000 0.00000 0.06815 0.07036 0.94423 D12 -1.29606 0.00000 0.00000 0.10056 0.09867 -1.19738 D13 0.85546 0.00000 0.00000 0.02828 0.02687 0.88234 D14 2.95535 0.00000 0.00000 0.08460 0.08614 3.04150 D15 -1.11275 0.00000 0.00000 -0.02506 -0.02519 -1.13795 D16 -0.27640 0.00000 0.00000 -0.30187 -0.30127 -0.57767 D17 1.84705 0.00000 0.00000 -0.19045 -0.19143 1.65563 D18 -2.45756 0.00000 0.00000 -0.24986 -0.24948 -2.70704 D19 1.22351 0.00000 0.00000 -0.02246 -0.02246 1.20105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.273407 0.000006 NO RMS Displacement 0.099702 0.000004 NO Predicted change in Energy=-4.632501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192239 1.052720 0.785272 2 1 0 0.185630 1.078210 -0.332472 3 6 0 1.397390 1.805981 1.268865 4 1 0 1.545815 2.778539 0.770715 5 1 0 2.270559 1.209736 0.973896 6 6 0 1.549755 2.158871 2.751163 7 8 0 0.773712 2.420882 3.565539 8 8 0 0.379524 -0.315277 1.076481 9 8 0 0.668526 -0.416932 2.500074 10 1 0 -0.180066 -0.173380 2.897603 11 8 0 -0.970380 1.510035 1.371347 12 1 0 -1.747805 1.082716 0.990462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118054 0.000000 3 C 1.501217 2.135953 0.000000 4 H 2.193360 2.440951 1.102748 0.000000 5 H 2.092761 2.463905 1.097696 1.740023 0.000000 6 C 2.632707 3.540829 1.531324 2.075133 2.139881 7 O 3.152755 4.164505 2.458006 2.921490 3.228628 8 O 1.411132 1.991117 2.360677 3.320455 2.431502 9 O 2.308088 3.239129 2.643569 3.737827 2.746229 10 H 2.470601 3.483331 3.009821 4.026926 3.408697 11 O 1.379965 2.103766 2.388393 2.881162 3.278998 12 H 1.951095 2.342721 3.239270 3.711069 4.020404 6 7 8 9 10 6 C 0.000000 7 O 1.155033 0.000000 8 O 3.208646 3.719861 0.000000 9 O 2.733929 3.033063 1.456185 0.000000 10 H 2.907424 2.843594 1.910434 0.968222 0.000000 11 O 2.945498 2.947198 2.289312 2.770061 2.405814 12 H 3.889997 3.844445 2.547020 3.219709 2.769977 11 12 11 O 0.000000 12 H 0.965435 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 -0.818757 -0.710056 0.282929 2 1 0 -1.486114 -1.405058 0.850074 3 6 0 0.448531 -0.526047 1.066366 4 1 0 0.880482 -1.467504 1.444689 5 1 0 0.172187 0.032503 1.970021 6 6 0 1.657446 0.170967 0.435771 7 8 0 2.052627 0.198875 -0.649197 8 8 0 -1.530564 0.508266 0.300743 9 8 0 -0.625715 1.542803 -0.180356 10 1 0 -0.524833 1.306490 -1.113862 11 8 0 -0.568587 -1.097008 -1.017835 12 1 0 -1.387136 -1.299102 -1.488156 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8416397 2.3283210 2.0662630 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 320.7000206016 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 = 320.6949588561 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: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 0.032330 0.007897 0.028734 Ang= 5.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.087839625 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073414 -0.011114446 -0.007454036 2 1 -0.004004777 -0.002686149 0.013157055 3 6 0.022364761 0.017207239 0.002153677 4 1 -0.006685449 -0.005005574 0.001021846 5 1 -0.003909830 0.003492690 0.003585925 6 6 0.024282096 -0.009751879 -0.030590577 7 8 -0.025804875 0.007981018 0.024884487 8 8 -0.001321266 -0.006391101 0.013213203 9 8 -0.004339277 -0.002490242 -0.017072098 10 1 0.001243023 -0.000519773 -0.001365503 11 8 -0.010188696 0.007664689 -0.001213240 12 1 0.008290876 0.001613529 -0.000320739 ------------------------------------------------------------------- Cartesian Forces: Max 0.030590577 RMS 0.011820017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036693523 RMS 0.008480656 Search for a local minimum. Step number 17 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.09244321 RMS(Int)= 0.01757366 Iteration 2 RMS(Cart)= 0.01700630 RMS(Int)= 0.00059510 Iteration 3 RMS(Cart)= 0.00064149 RMS(Int)= 0.00000069 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11282 -0.01319 -0.04202 0.00000 -0.04202 2.07080 R2 2.83689 0.01555 0.04874 0.00000 0.04874 2.88563 R3 2.66665 0.00745 -0.01221 0.00000 -0.01221 2.65445 R4 2.60776 0.00402 0.02526 0.00000 0.02526 2.63302 R5 2.08389 -0.00578 -0.02008 0.00000 -0.02008 2.06381 R6 2.07435 -0.00597 -0.01756 0.00000 -0.01756 2.05679 R7 2.89378 -0.00608 -0.03564 0.00000 -0.03564 2.85814 R8 2.18270 0.03669 0.03494 0.00000 0.03494 2.21764 R9 2.75179 -0.01843 -0.06585 0.00000 -0.06585 2.68594 R10 1.82968 -0.00178 -0.00378 0.00000 -0.00378 1.82589 R11 1.82441 -0.00726 -0.01257 0.00000 -0.01257 1.81183 A1 1.89162 0.00133 0.00987 0.00000 0.00987 1.90149 A2 1.80205 -0.00790 -0.03468 0.00000 -0.03468 1.76736 A3 1.99550 -0.00086 -0.04981 0.00000 -0.04981 1.94569 A4 1.88957 0.01672 0.09580 0.00000 0.09580 1.98537 A5 1.95330 -0.00882 -0.05051 0.00000 -0.05051 1.90279 A6 1.92350 0.00092 0.03434 0.00000 0.03434 1.95784 A7 1.98784 -0.00585 -0.08835 0.00000 -0.08835 1.89949 A8 1.85403 0.00395 0.05221 0.00000 0.05221 1.90625 A9 2.10288 -0.00291 -0.02642 0.00000 -0.02642 2.07645 A10 1.82409 0.00178 0.03942 0.00000 0.03942 1.86351 A11 1.79327 0.00421 0.03154 0.00000 0.03154 1.82481 A12 1.88193 -0.00055 -0.00020 0.00000 -0.00020 1.88173 A13 2.30221 -0.00337 -0.00071 0.00000 -0.00071 2.30150 A14 1.87105 0.01158 0.04693 0.00000 0.04693 1.91798 A15 1.78225 -0.00127 0.01558 0.00000 0.01558 1.79783 A16 1.94356 -0.00772 -0.04623 0.00000 -0.04623 1.89733 D1 0.80933 -0.00081 0.04556 0.00000 0.04556 0.85489 D2 -1.18877 -0.00236 0.01528 0.00000 0.01528 -1.17348 D3 2.95158 -0.00300 -0.01115 0.00000 -0.01115 2.94043 D4 2.75269 -0.00120 0.05921 0.00000 0.05921 2.81189 D5 0.75459 -0.00275 0.02893 0.00000 0.02893 0.78352 D6 -1.38825 -0.00339 0.00250 0.00000 0.00250 -1.38575 D7 -1.40712 0.00565 0.13512 0.00000 0.13512 -1.27200 D8 2.87796 0.00410 0.10485 0.00000 0.10485 2.98282 D9 0.73513 0.00346 0.07842 0.00000 0.07842 0.81354 D10 2.94723 0.00349 -0.03653 0.00000 -0.03653 2.91070 D11 0.94423 -0.00117 -0.07036 0.00000 -0.07036 0.87387 D12 -1.19738 -0.00169 -0.09867 0.00000 -0.09867 -1.29605 D13 0.88234 -0.00178 -0.02687 0.00000 -0.02687 0.85546 D14 3.04150 -0.00783 -0.08614 0.00000 -0.08614 2.95535 D15 -1.13795 0.00811 0.02519 0.00000 0.02519 -1.11275 D16 -0.57767 0.00315 0.30127 0.00000 0.30127 -0.27641 D17 1.65563 -0.00320 0.19143 0.00000 0.19143 1.84705 D18 -2.70704 0.00036 0.24948 0.00000 0.24948 -2.45757 D19 1.20105 0.00030 0.02246 0.00000 0.02246 1.22351 Item Value Threshold Converged? Maximum Force 0.036694 0.000002 NO RMS Force 0.008481 0.000001 NO Maximum Displacement 0.273648 0.000006 NO RMS Displacement 0.099701 0.000004 NO Predicted change in Energy=-1.430243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211670 1.024022 0.814993 2 1 0 0.184239 0.994480 -0.280084 3 6 0 1.425314 1.837567 1.258799 4 1 0 1.440108 2.779045 0.705508 5 1 0 2.333676 1.301333 0.990547 6 6 0 1.541509 2.247685 2.709955 7 8 0 0.755766 2.276074 3.581137 8 8 0 0.303204 -0.343157 1.124101 9 8 0 0.656224 -0.507337 2.491076 10 1 0 -0.140456 -0.221750 2.957256 11 8 0 -0.941085 1.605600 1.338730 12 1 0 -1.705271 1.198539 0.926928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145030 2.394425 1.092123 0.000000 5 H 2.147238 2.515699 1.088406 1.750242 0.000000 6 C 2.618531 3.514689 1.512465 2.076159 2.116477 7 O 3.084677 4.108303 2.456387 2.998424 3.186076 8 O 1.404673 1.942978 2.456182 3.349018 2.616296 9 O 2.313427 3.187092 2.758365 3.821392 2.887338 10 H 2.503045 3.473473 3.094701 4.071035 3.508427 11 O 1.393333 2.064069 2.379084 2.729106 3.307245 12 H 1.928120 2.251393 3.212329 3.527100 4.040756 6 7 8 9 10 6 C 0.000000 7 O 1.173523 0.000000 8 O 3.280365 3.619697 0.000000 9 O 2.902031 2.990906 1.421336 0.000000 10 H 2.998045 2.726090 1.889981 0.966221 0.000000 11 O 2.907886 2.890887 2.322062 2.888564 2.569016 12 H 3.849867 3.776587 2.539621 3.306544 2.930546 11 12 11 O 0.000000 12 H 0.958781 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 -0.767255 -0.725690 0.255013 2 1 0 -1.427472 -1.442042 0.756782 3 6 0 0.531746 -0.608228 1.049085 4 1 0 0.906978 -1.611604 1.261619 5 1 0 0.323457 -0.140808 2.009690 6 6 0 1.707083 0.113526 0.428434 7 8 0 1.936178 0.430158 -0.678099 8 8 0 -1.553926 0.437727 0.281761 9 8 0 -0.758248 1.567308 -0.051614 10 1 0 -0.577891 1.436451 -0.991790 11 8 0 -0.469939 -1.129746 -1.044879 12 1 0 -1.287036 -1.363218 -1.488844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918675 2.3696275 2.0440022 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 319.5386753590 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 = 319.5335464994 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Lowest energy guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 -0.032329 -0.007897 -0.028734 Ang= -5.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000251 -0.000000625 -0.000000168 2 1 -0.000000234 -0.000000438 -0.000000320 3 6 -0.000000172 -0.000000955 -0.000000094 4 1 0.000000494 -0.000000562 -0.000000628 5 1 0.000000244 -0.000000818 -0.000000370 6 6 -0.000000604 0.000000763 -0.000000103 7 8 0.000001458 0.000000464 -0.000000985 8 8 -0.000000473 0.000000563 0.000000359 9 8 -0.000000509 0.000000134 0.000001201 10 1 -0.000000270 0.000000701 0.000000595 11 8 0.000000070 0.000000202 0.000000305 12 1 -0.000000255 0.000000570 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001458 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001021 RMS 0.000000263 Search for a local minimum. Step number 18 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00240 0.00643 0.02047 0.02611 Eigenvalues --- 0.04223 0.05570 0.05808 0.07655 0.10344 Eigenvalues --- 0.12227 0.14154 0.16812 0.17866 0.21058 Eigenvalues --- 0.22450 0.24000 0.25502 0.30470 0.31112 Eigenvalues --- 0.33333 0.33920 0.34391 0.37582 0.39223 Eigenvalues --- 0.46220 0.51109 0.52491 0.64555 1.38531 RFO step: Lambda= 0.00000000D+00 EMin= 1.20883678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005103 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65445 0.00000 0.00000 0.00000 0.00000 2.65445 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94570 A4 1.98537 0.00000 0.00000 0.00000 0.00000 1.98537 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 -0.00001 -0.00001 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89948 A8 1.90625 0.00000 0.00000 0.00001 0.00001 1.90626 A9 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A10 1.86351 0.00000 0.00000 -0.00001 -0.00001 1.86350 A11 1.82481 0.00000 0.00000 -0.00001 -0.00001 1.82479 A12 1.88173 0.00000 0.00000 0.00000 0.00000 1.88174 A13 2.30150 0.00000 0.00000 0.00000 0.00000 2.30150 A14 1.91798 0.00000 0.00000 -0.00001 -0.00001 1.91797 A15 1.79783 0.00000 0.00000 -0.00001 -0.00001 1.79783 A16 1.89733 0.00000 0.00000 0.00001 0.00001 1.89733 D1 0.85489 0.00000 0.00000 -0.00004 -0.00004 0.85484 D2 -1.17348 0.00000 0.00000 -0.00003 -0.00003 -1.17352 D3 2.94043 0.00000 0.00000 -0.00005 -0.00005 2.94038 D4 2.81189 0.00000 0.00000 -0.00004 -0.00004 2.81185 D5 0.78352 0.00000 0.00000 -0.00003 -0.00003 0.78349 D6 -1.38575 0.00000 0.00000 -0.00005 -0.00005 -1.38580 D7 -1.27200 0.00000 0.00000 -0.00005 -0.00005 -1.27204 D8 2.98282 0.00000 0.00000 -0.00004 -0.00004 2.98278 D9 0.81354 0.00000 0.00000 -0.00006 -0.00006 0.81349 D10 2.91070 0.00000 0.00000 0.00011 0.00011 2.91082 D11 0.87387 0.00000 0.00000 0.00011 0.00011 0.87398 D12 -1.29605 0.00000 0.00000 0.00012 0.00012 -1.29594 D13 0.85546 0.00000 0.00000 -0.00003 -0.00003 0.85543 D14 2.95535 0.00000 0.00000 -0.00003 -0.00003 2.95532 D15 -1.11275 0.00000 0.00000 -0.00004 -0.00004 -1.11279 D16 -0.27641 0.00000 0.00000 0.00009 0.00009 -0.27631 D17 1.84705 0.00000 0.00000 0.00009 0.00009 1.84714 D18 -2.45757 0.00000 0.00000 0.00007 0.00007 -2.45749 D19 1.22351 0.00000 0.00000 -0.00012 -0.00012 1.22339 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.512416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211685 1.024011 0.814999 2 1 0 0.184234 0.994492 -0.280078 3 6 0 1.425322 1.837575 1.258796 4 1 0 1.440103 2.779045 0.705491 5 1 0 2.333695 1.301357 0.990546 6 6 0 1.541519 2.247735 2.709940 7 8 0 0.755800 2.276068 3.581146 8 8 0 0.303251 -0.343172 1.124081 9 8 0 0.656158 -0.507360 2.491084 10 1 0 -0.140541 -0.221711 2.957196 11 8 0 -0.941069 1.605553 1.338777 12 1 0 -1.705259 1.198508 0.926965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527009 2.149238 0.000000 4 H 2.145028 2.394406 1.092122 0.000000 5 H 2.147245 2.515718 1.088407 1.750235 0.000000 6 C 2.618541 3.514690 1.512465 2.076149 2.116480 7 O 3.084684 4.108306 2.456389 2.998442 3.186067 8 O 1.404673 1.942981 2.456186 3.349013 2.616297 9 O 2.313420 3.187101 2.758418 3.821436 2.887422 10 H 2.502977 3.473409 3.094697 4.071013 3.508460 11 O 1.393333 2.064072 2.379083 2.729124 3.307246 12 H 1.928124 2.251390 3.212328 3.527102 4.040763 6 7 8 9 10 6 C 0.000000 7 O 1.173523 0.000000 8 O 3.280404 3.619722 0.000000 9 O 2.902121 2.990925 1.421336 0.000000 10 H 2.998103 2.726104 1.889977 0.966222 0.000000 11 O 2.907874 2.890878 2.322059 2.888485 2.568856 12 H 3.849863 3.776589 2.539635 3.306470 2.930393 11 12 11 O 0.000000 12 H 0.958781 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 -0.767229 -0.725728 0.254966 2 1 0 -1.427412 -1.442163 0.756660 3 6 0 0.531781 -0.608315 1.049033 4 1 0 0.907025 -1.611704 1.261477 5 1 0 0.323503 -0.140988 2.009686 6 6 0 1.707115 0.113490 0.428437 7 8 0 1.936172 0.430283 -0.678058 8 8 0 -1.553941 0.437659 0.281859 9 8 0 -0.758331 1.567280 -0.051542 10 1 0 -0.577979 1.436414 -0.991718 11 8 0 -0.469916 -1.129615 -1.044979 12 1 0 -1.287005 -1.363093 -1.488955 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6919213 2.3695763 2.0440009 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 319.5384245060 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 = 319.5332956501 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000004 -0.000014 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393445 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001280 -0.000002276 0.000000552 2 1 -0.000000013 -0.000000874 -0.000000038 3 6 -0.000000086 0.000000580 0.000000295 4 1 0.000000393 0.000000136 -0.000001612 5 1 -0.000000317 -0.000001310 0.000000281 6 6 -0.000001101 -0.000001202 0.000000966 7 8 0.000002057 0.000000654 -0.000002003 8 8 -0.000002221 0.000001990 -0.000000580 9 8 0.000000722 0.000000828 0.000001000 10 1 -0.000000073 0.000000455 0.000001320 11 8 -0.000000266 0.000000855 0.000000087 12 1 -0.000000373 0.000000163 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002276 RMS 0.000001050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002305 RMS 0.000000785 Search for a local minimum. Step number 19 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 16 18 19 DE= 1.52D-09 DEPred=-6.51D-11 R=-2.34D+01 Trust test=-2.34D+01 RLast= 3.09D-04 DXMaxT set to 1.10D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00058 0.00392 0.00759 0.00831 0.02448 Eigenvalues --- 0.04442 0.05565 0.05672 0.07563 0.10133 Eigenvalues --- 0.11964 0.13357 0.16778 0.18115 0.20838 Eigenvalues --- 0.22265 0.23205 0.24669 0.27900 0.30648 Eigenvalues --- 0.31702 0.33657 0.34095 0.34494 0.37621 Eigenvalues --- 0.44789 0.48379 0.52234 0.53272 1.06055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-7.62198410D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18297 0.81703 Iteration 1 RMS(Cart)= 0.00006121 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65445 0.00000 0.00000 0.00000 -0.00001 2.65444 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21763 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94570 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98537 0.00000 0.00000 0.00000 0.00000 1.98538 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89948 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90626 0.00000 -0.00001 0.00000 0.00000 1.90625 A9 2.07646 0.00000 -0.00001 0.00001 0.00000 2.07646 A10 1.86350 0.00000 0.00001 -0.00001 0.00000 1.86350 A11 1.82479 0.00000 0.00001 0.00001 0.00002 1.82481 A12 1.88174 0.00000 0.00000 -0.00001 -0.00002 1.88172 A13 2.30150 0.00000 0.00000 0.00001 0.00001 2.30151 A14 1.91797 0.00000 0.00001 0.00000 0.00001 1.91799 A15 1.79783 0.00000 0.00000 0.00000 0.00001 1.79784 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85484 0.00000 0.00004 -0.00006 -0.00002 0.85482 D2 -1.17352 0.00000 0.00003 -0.00005 -0.00003 -1.17354 D3 2.94038 0.00000 0.00004 -0.00004 0.00000 2.94038 D4 2.81185 0.00000 0.00003 -0.00006 -0.00002 2.81183 D5 0.78349 0.00000 0.00002 -0.00005 -0.00003 0.78347 D6 -1.38580 0.00000 0.00004 -0.00004 0.00000 -1.38580 D7 -1.27204 0.00000 0.00004 -0.00006 -0.00002 -1.27206 D8 2.98278 0.00000 0.00003 -0.00005 -0.00002 2.98276 D9 0.81349 0.00000 0.00005 -0.00004 0.00001 0.81350 D10 2.91082 0.00000 -0.00009 -0.00003 -0.00012 2.91069 D11 0.87398 0.00000 -0.00009 -0.00003 -0.00012 0.87386 D12 -1.29594 0.00000 -0.00009 -0.00003 -0.00012 -1.29606 D13 0.85543 0.00000 0.00003 0.00000 0.00003 0.85546 D14 2.95532 0.00000 0.00003 0.00000 0.00003 2.95535 D15 -1.11279 0.00000 0.00003 0.00000 0.00003 -1.11276 D16 -0.27631 0.00000 -0.00008 0.00021 0.00013 -0.27618 D17 1.84714 0.00000 -0.00007 0.00022 0.00015 1.84729 D18 -2.45749 0.00000 -0.00006 0.00022 0.00016 -2.45734 D19 1.22339 0.00000 0.00010 -0.00001 0.00009 1.22348 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.939765D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211665 1.024023 0.814991 2 1 0 0.184233 0.994486 -0.280087 3 6 0 1.425306 1.837574 1.258798 4 1 0 1.440133 2.779025 0.705461 5 1 0 2.333673 1.301319 0.990598 6 6 0 1.541478 2.247750 2.709938 7 8 0 0.755778 2.276001 3.581161 8 8 0 0.303199 -0.343154 1.124096 9 8 0 0.656232 -0.507342 2.491067 10 1 0 -0.140432 -0.221728 2.957259 11 8 0 -0.941089 1.605601 1.338732 12 1 0 -1.705278 1.198546 0.926928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095820 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145032 2.394403 1.092123 0.000000 5 H 2.147242 2.515727 1.088408 1.750237 0.000000 6 C 2.618536 3.514688 1.512464 2.076162 2.116467 7 O 3.084673 4.108307 2.456391 2.998504 3.186029 8 O 1.404671 1.942979 2.456185 3.349012 2.616284 9 O 2.313429 3.187094 2.758368 3.821400 2.887296 10 H 2.503035 3.473470 3.094678 4.071032 3.508366 11 O 1.393334 2.064070 2.379081 2.729134 3.307243 12 H 1.928124 2.251395 3.212328 3.527119 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280398 3.619665 0.000000 9 O 2.902085 2.990855 1.421337 0.000000 10 H 2.998051 2.726004 1.889984 0.966221 0.000000 11 O 2.907868 2.890897 2.322061 2.888571 2.569011 12 H 3.849854 3.776594 2.539625 3.306557 2.930557 11 12 11 O 0.000000 12 H 0.958781 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 -0.767262 -0.725691 0.254997 2 1 0 -1.427484 -1.442050 0.756750 3 6 0 0.531745 -0.608265 1.049067 4 1 0 0.906932 -1.611650 1.261632 5 1 0 0.323478 -0.140812 2.009663 6 6 0 1.707113 0.113431 0.428414 7 8 0 1.936150 0.430219 -0.678086 8 8 0 -1.553920 0.437731 0.281772 9 8 0 -0.758232 1.567317 -0.051567 10 1 0 -0.577845 1.436472 -0.991740 11 8 0 -0.469949 -1.129721 -1.044905 12 1 0 -1.287047 -1.363180 -1.488876 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918524 2.3696402 2.0440024 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 319.5387264530 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 = 319.5335975861 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000001 0.000018 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000192 -0.000000294 -0.000000065 2 1 -0.000000316 -0.000000600 0.000000335 3 6 0.000000298 -0.000000093 -0.000000476 4 1 0.000000334 -0.000000760 -0.000000622 5 1 -0.000000045 -0.000000647 -0.000000156 6 6 0.000001252 -0.000000131 -0.000001083 7 8 -0.000000175 0.000000826 -0.000000009 8 8 -0.000000467 -0.000000314 0.000000650 9 8 -0.000000440 0.000000282 0.000000635 10 1 -0.000000362 0.000000795 0.000000431 11 8 0.000000028 0.000000462 0.000000079 12 1 0.000000085 0.000000474 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000814 RMS 0.000000183 Search for a local minimum. Step number 20 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 16 18 19 20 DE= -1.44D-09 DEPred=-2.94D-10 R= 4.90D+00 Trust test= 4.90D+00 RLast= 3.53D-04 DXMaxT set to 1.10D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00087 0.00460 0.00841 0.00866 0.02533 Eigenvalues --- 0.04406 0.05578 0.05690 0.07436 0.10193 Eigenvalues --- 0.11932 0.13260 0.16619 0.18213 0.20944 Eigenvalues --- 0.22057 0.23112 0.25218 0.29312 0.30740 Eigenvalues --- 0.31654 0.33795 0.34069 0.34494 0.38165 Eigenvalues --- 0.43868 0.48120 0.51978 0.53377 1.07103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.11467605D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57885 0.10055 0.32060 Iteration 1 RMS(Cart)= 0.00001682 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65444 0.00000 0.00000 0.00000 0.00000 2.65444 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21763 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98538 0.00000 0.00000 0.00000 0.00000 1.98538 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A9 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A10 1.86350 0.00000 0.00000 0.00000 0.00000 1.86350 A11 1.82481 0.00000 0.00000 0.00000 0.00000 1.82481 A12 1.88172 0.00000 0.00001 0.00000 0.00001 1.88173 A13 2.30151 0.00000 -0.00001 0.00000 -0.00001 2.30151 A14 1.91799 0.00000 0.00000 0.00000 0.00000 1.91798 A15 1.79784 0.00000 0.00000 0.00000 0.00000 1.79783 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85482 0.00000 0.00002 0.00000 0.00002 0.85484 D2 -1.17354 0.00000 0.00002 0.00000 0.00002 -1.17352 D3 2.94038 0.00000 0.00002 0.00000 0.00002 2.94039 D4 2.81183 0.00000 0.00002 0.00000 0.00002 2.81185 D5 0.78347 0.00000 0.00002 0.00000 0.00002 0.78349 D6 -1.38580 0.00000 0.00001 0.00000 0.00002 -1.38578 D7 -1.27206 0.00000 0.00002 0.00000 0.00002 -1.27204 D8 2.98276 0.00000 0.00002 0.00000 0.00002 2.98278 D9 0.81350 0.00000 0.00001 0.00000 0.00001 0.81351 D10 2.91069 0.00000 0.00001 0.00000 0.00002 2.91071 D11 0.87386 0.00000 0.00002 0.00000 0.00002 0.87387 D12 -1.29606 0.00000 0.00001 0.00000 0.00002 -1.29605 D13 0.85546 0.00000 0.00000 0.00000 -0.00001 0.85545 D14 2.95535 0.00000 0.00000 0.00000 0.00000 2.95534 D15 -1.11276 0.00000 0.00000 0.00000 -0.00001 -1.11276 D16 -0.27618 0.00000 -0.00009 0.00000 -0.00009 -0.27627 D17 1.84729 0.00000 -0.00009 0.00000 -0.00009 1.84720 D18 -2.45734 0.00000 -0.00009 0.00000 -0.00009 -2.45743 D19 1.22348 0.00000 0.00000 0.00000 0.00000 1.22348 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.913828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211669 1.024021 0.814992 2 1 0 0.184235 0.994485 -0.280085 3 6 0 1.425310 1.837572 1.258798 4 1 0 1.440121 2.779033 0.705479 5 1 0 2.333677 1.301328 0.990576 6 6 0 1.541492 2.247727 2.709943 7 8 0 0.755776 2.276032 3.581151 8 8 0 0.303206 -0.343157 1.124097 9 8 0 0.656223 -0.507342 2.491072 10 1 0 -0.140451 -0.221735 2.957252 11 8 0 -0.941085 1.605596 1.338737 12 1 0 -1.705274 1.198542 0.926931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145031 2.394411 1.092123 0.000000 5 H 2.147242 2.515718 1.088407 1.750239 0.000000 6 C 2.618535 3.514688 1.512464 2.076160 2.116471 7 O 3.084675 4.108305 2.456389 2.998471 3.186047 8 O 1.404671 1.942979 2.456184 3.349014 2.616290 9 O 2.313427 3.187094 2.758372 3.821401 2.887323 10 H 2.503032 3.473465 3.094688 4.071032 3.508396 11 O 1.393334 2.064070 2.379082 2.729124 3.307244 12 H 1.928123 2.251393 3.212328 3.527110 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280388 3.619681 0.000000 9 O 2.902071 2.990878 1.421337 0.000000 10 H 2.998055 2.726043 1.889982 0.966221 0.000000 11 O 2.907873 2.890889 2.322061 2.888559 2.568996 12 H 3.849858 3.776590 2.539626 3.306546 2.930539 11 12 11 O 0.000000 12 H 0.958781 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 -0.767256 -0.725695 0.254999 2 1 0 -1.427473 -1.442060 0.756750 3 6 0 0.531749 -0.608258 1.049069 4 1 0 0.906956 -1.611641 1.261612 5 1 0 0.323474 -0.140829 2.009674 6 6 0 1.707103 0.113468 0.428423 7 8 0 1.936160 0.430206 -0.678087 8 8 0 -1.553924 0.437721 0.281777 9 8 0 -0.758248 1.567310 -0.051580 10 1 0 -0.577875 1.436460 -0.991754 11 8 0 -0.469941 -1.129717 -1.044905 12 1 0 -1.287036 -1.363187 -1.488874 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918648 2.3696304 2.0440032 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 319.5387034695 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 = 319.5335746074 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 -0.000003 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000038 -0.000000470 0.000000081 2 1 -0.000000268 -0.000000580 0.000000125 3 6 0.000000310 -0.000001150 -0.000000132 4 1 0.000000430 -0.000000609 -0.000000472 5 1 -0.000000025 -0.000000782 -0.000000358 6 6 0.000000004 0.000001802 -0.000001042 7 8 0.000000776 -0.000000157 -0.000000212 8 8 -0.000000529 -0.000000021 0.000000495 9 8 -0.000000455 0.000000361 0.000000642 10 1 -0.000000269 0.000000736 0.000000629 11 8 0.000000033 0.000000421 0.000000019 12 1 -0.000000045 0.000000449 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000700 RMS 0.000000192 Search for a local minimum. Step number 21 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 16 18 19 20 21 DE= 1.07D-10 DEPred=-1.91D-11 R=-5.60D+00 Trust test=-5.60D+00 RLast= 1.71D-04 DXMaxT set to 5.52D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00322 0.00424 0.00933 0.01171 0.02768 Eigenvalues --- 0.04540 0.05536 0.05799 0.07243 0.10082 Eigenvalues --- 0.11963 0.13456 0.16634 0.17704 0.20825 Eigenvalues --- 0.22393 0.23060 0.25341 0.29109 0.30544 Eigenvalues --- 0.31747 0.33529 0.34159 0.34582 0.37327 Eigenvalues --- 0.43831 0.48673 0.52189 0.53381 1.04368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.07006 0.63787 0.09700 0.19507 Iteration 1 RMS(Cart)= 0.00000421 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65444 0.00000 0.00000 0.00000 0.00000 2.65444 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98538 0.00000 0.00000 0.00000 0.00000 1.98538 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A9 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A10 1.86350 0.00000 0.00000 0.00000 0.00000 1.86350 A11 1.82481 0.00000 0.00000 0.00000 0.00000 1.82481 A12 1.88173 0.00000 0.00000 0.00000 0.00000 1.88172 A13 2.30151 0.00000 0.00000 0.00000 0.00000 2.30151 A14 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A15 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85484 0.00000 -0.00001 0.00000 -0.00001 0.85484 D2 -1.17352 0.00000 -0.00001 0.00000 -0.00001 -1.17353 D3 2.94039 0.00000 0.00000 0.00000 -0.00001 2.94039 D4 2.81185 0.00000 -0.00001 0.00000 -0.00001 2.81185 D5 0.78349 0.00000 -0.00001 0.00000 -0.00001 0.78348 D6 -1.38578 0.00000 -0.00001 0.00000 -0.00001 -1.38579 D7 -1.27204 0.00000 -0.00001 0.00000 -0.00001 -1.27205 D8 2.98278 0.00000 -0.00001 0.00000 -0.00001 2.98277 D9 0.81351 0.00000 0.00000 0.00000 -0.00001 0.81351 D10 2.91071 0.00000 0.00000 0.00000 0.00000 2.91071 D11 0.87387 0.00000 0.00000 0.00000 0.00000 0.87387 D12 -1.29605 0.00000 0.00000 0.00000 0.00000 -1.29605 D13 0.85545 0.00000 0.00000 0.00000 0.00000 0.85545 D14 2.95534 0.00000 0.00000 0.00000 0.00000 2.95534 D15 -1.11276 0.00000 0.00000 0.00000 0.00000 -1.11276 D16 -0.27627 0.00000 0.00002 0.00000 0.00002 -0.27624 D17 1.84720 0.00000 0.00003 0.00000 0.00003 1.84722 D18 -2.45743 0.00000 0.00002 0.00000 0.00002 -2.45740 D19 1.22348 0.00000 -0.00001 0.00000 0.00000 1.22348 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.052409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211669 1.024021 0.814992 2 1 0 0.184234 0.994485 -0.280085 3 6 0 1.425310 1.837572 1.258798 4 1 0 1.440124 2.779031 0.705474 5 1 0 2.333677 1.301327 0.990582 6 6 0 1.541488 2.247734 2.709941 7 8 0 0.755776 2.276023 3.581154 8 8 0 0.303205 -0.343157 1.124096 9 8 0 0.656223 -0.507343 2.491071 10 1 0 -0.140448 -0.221732 2.957252 11 8 0 -0.941085 1.605596 1.338737 12 1 0 -1.705274 1.198543 0.926932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527008 2.149239 0.000000 4 H 2.145031 2.394408 1.092123 0.000000 5 H 2.147242 2.515721 1.088407 1.750238 0.000000 6 C 2.618535 3.514688 1.512464 2.076160 2.116470 7 O 3.084674 4.108304 2.456390 2.998480 3.186042 8 O 1.404671 1.942979 2.456185 3.349013 2.616289 9 O 2.313427 3.187094 2.758373 3.821402 2.887318 10 H 2.503031 3.473464 3.094686 4.071031 3.508389 11 O 1.393334 2.064070 2.379081 2.729126 3.307244 12 H 1.928123 2.251393 3.212328 3.527112 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280391 3.619677 0.000000 9 O 2.902077 2.990873 1.421337 0.000000 10 H 2.998056 2.726033 1.889982 0.966221 0.000000 11 O 2.907871 2.890890 2.322061 2.888560 2.568995 12 H 3.849856 3.776590 2.539627 3.306546 2.930539 11 12 11 O 0.000000 12 H 0.958781 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 -0.767256 -0.725695 0.254997 2 1 0 -1.427473 -1.442062 0.756746 3 6 0 0.531749 -0.608262 1.049067 4 1 0 0.906952 -1.611645 1.261613 5 1 0 0.323477 -0.140830 2.009671 6 6 0 1.707106 0.113459 0.428421 7 8 0 1.936157 0.430214 -0.678086 8 8 0 -1.553924 0.437721 0.281778 9 8 0 -0.758247 1.567311 -0.051574 10 1 0 -0.577871 1.436462 -0.991748 11 8 0 -0.469941 -1.129714 -1.044908 12 1 0 -1.287037 -1.363182 -1.488877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918633 2.3696320 2.0440036 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 319.5387199660 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 = 319.5335911029 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000034 -0.000000380 0.000000107 2 1 -0.000000260 -0.000000594 0.000000177 3 6 0.000000197 -0.000000344 -0.000000339 4 1 0.000000377 -0.000000643 -0.000000630 5 1 -0.000000084 -0.000000727 -0.000000266 6 6 0.000000777 -0.000000313 -0.000000537 7 8 0.000000269 0.000001082 -0.000000460 8 8 -0.000000471 -0.000000064 0.000000452 9 8 -0.000000444 0.000000411 0.000000579 10 1 -0.000000317 0.000000702 0.000000681 11 8 0.000000035 0.000000433 0.000000000 12 1 -0.000000043 0.000000436 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001082 RMS 0.000000457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000092 Search for a local minimum. Step number 22 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 16 18 19 20 21 22 DE= -9.89D-12 DEPred=-3.05D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 4.80D-05 DXMaxT set to 5.52D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00286 0.00458 0.00585 0.01961 0.03525 Eigenvalues --- 0.05042 0.05548 0.05937 0.07420 0.10132 Eigenvalues --- 0.11927 0.13245 0.16754 0.17678 0.21060 Eigenvalues --- 0.21271 0.22351 0.23896 0.29181 0.30717 Eigenvalues --- 0.31881 0.32782 0.34083 0.34568 0.36851 Eigenvalues --- 0.42507 0.48124 0.52265 0.53307 1.03309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.28282 0.14504 0.36407 0.07109 0.13698 Iteration 1 RMS(Cart)= 0.00000188 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65444 0.00000 0.00000 0.00000 0.00000 2.65444 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98538 0.00000 0.00000 0.00000 0.00000 1.98538 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A9 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A10 1.86350 0.00000 0.00000 0.00000 0.00000 1.86350 A11 1.82481 0.00000 0.00000 0.00000 0.00000 1.82481 A12 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A13 2.30151 0.00000 0.00000 0.00000 0.00000 2.30151 A14 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A15 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85484 0.00000 0.00000 0.00000 0.00000 0.85484 D2 -1.17353 0.00000 0.00000 0.00000 0.00000 -1.17353 D3 2.94039 0.00000 0.00000 0.00000 0.00000 2.94039 D4 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 D5 0.78348 0.00000 0.00000 0.00000 0.00000 0.78348 D6 -1.38579 0.00000 0.00000 0.00000 0.00000 -1.38578 D7 -1.27205 0.00000 0.00000 0.00000 0.00000 -1.27205 D8 2.98277 0.00000 0.00000 0.00000 0.00000 2.98277 D9 0.81351 0.00000 0.00000 0.00000 0.00000 0.81351 D10 2.91071 0.00000 0.00000 0.00000 0.00000 2.91071 D11 0.87387 0.00000 0.00000 0.00000 0.00000 0.87387 D12 -1.29605 0.00000 0.00000 0.00000 0.00000 -1.29605 D13 0.85545 0.00000 0.00000 0.00000 0.00000 0.85545 D14 2.95534 0.00000 0.00000 0.00000 0.00000 2.95534 D15 -1.11276 0.00000 0.00000 0.00000 0.00000 -1.11276 D16 -0.27624 0.00000 -0.00001 0.00000 -0.00001 -0.27625 D17 1.84722 0.00000 -0.00001 0.00000 -0.00001 1.84722 D18 -2.45740 0.00000 -0.00001 0.00000 -0.00001 -2.45741 D19 1.22348 0.00000 0.00000 0.00000 0.00000 1.22348 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.010603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211669 1.024021 0.814992 2 1 0 0.184234 0.994485 -0.280085 3 6 0 1.425310 1.837572 1.258798 4 1 0 1.440123 2.779032 0.705476 5 1 0 2.333677 1.301327 0.990580 6 6 0 1.541489 2.247733 2.709942 7 8 0 0.755776 2.276027 3.581152 8 8 0 0.303206 -0.343157 1.124096 9 8 0 0.656222 -0.507343 2.491071 10 1 0 -0.140451 -0.221735 2.957251 11 8 0 -0.941085 1.605595 1.338738 12 1 0 -1.705274 1.198543 0.926932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145030 2.394409 1.092123 0.000000 5 H 2.147242 2.515720 1.088407 1.750238 0.000000 6 C 2.618535 3.514688 1.512464 2.076159 2.116471 7 O 3.084674 4.108304 2.456389 2.998476 3.186044 8 O 1.404671 1.942979 2.456185 3.349013 2.616290 9 O 2.313427 3.187094 2.758373 3.821402 2.887320 10 H 2.503032 3.473464 3.094688 4.071032 3.508393 11 O 1.393334 2.064070 2.379082 2.729125 3.307244 12 H 1.928123 2.251393 3.212328 3.527111 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280391 3.619679 0.000000 9 O 2.902076 2.990876 1.421337 0.000000 10 H 2.998058 2.726039 1.889982 0.966221 0.000000 11 O 2.907871 2.890889 2.322061 2.888559 2.568995 12 H 3.849856 3.776589 2.539627 3.306545 2.930538 11 12 11 O 0.000000 12 H 0.958781 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 -0.767255 -0.725696 0.254997 2 1 0 -1.427471 -1.442063 0.756747 3 6 0 0.531750 -0.608260 1.049068 4 1 0 0.906955 -1.611643 1.261612 5 1 0 0.323476 -0.140830 2.009673 6 6 0 1.707105 0.113463 0.428422 7 8 0 1.936158 0.430212 -0.678086 8 8 0 -1.553925 0.437719 0.281778 9 8 0 -0.758250 1.567310 -0.051576 10 1 0 -0.577876 1.436461 -0.991750 11 8 0 -0.469939 -1.129715 -1.044907 12 1 0 -1.287034 -1.363184 -1.488877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918654 2.3696303 2.0440034 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 319.5387112518 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 = 319.5335823894 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.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 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000020 -0.000000343 0.000000125 2 1 -0.000000251 -0.000000591 0.000000155 3 6 0.000000167 -0.000000435 -0.000000313 4 1 0.000000436 -0.000000661 -0.000000700 5 1 -0.000000110 -0.000000762 -0.000000191 6 6 0.000000459 0.000000615 -0.000000759 7 8 0.000000544 0.000000293 -0.000000280 8 8 -0.000000524 -0.000000097 0.000000505 9 8 -0.000000441 0.000000384 0.000000555 10 1 -0.000000273 0.000000751 0.000000714 11 8 0.000000079 0.000000409 -0.000000039 12 1 -0.000000066 0.000000436 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000762 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000089 Search for a local minimum. Step number 23 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 17 16 18 19 20 21 22 23 DE= 1.71D-11 DEPred=-3.01D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00488 0.00737 0.02134 0.03437 Eigenvalues --- 0.05258 0.05505 0.07095 0.07484 0.10087 Eigenvalues --- 0.11703 0.12585 0.15757 0.16702 0.19711 Eigenvalues --- 0.21573 0.22631 0.23167 0.29275 0.30489 Eigenvalues --- 0.31751 0.33865 0.34188 0.34628 0.39355 Eigenvalues --- 0.43783 0.48119 0.52311 0.54014 1.13583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.77855847D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.64366 0.48804 -0.05931 -0.05681 -0.01558 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65444 0.00000 0.00000 0.00000 0.00000 2.65444 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98538 0.00000 0.00000 0.00000 0.00000 1.98538 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90279 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A9 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A10 1.86350 0.00000 0.00000 0.00000 0.00000 1.86350 A11 1.82481 0.00000 0.00000 0.00000 0.00000 1.82481 A12 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A13 2.30151 0.00000 0.00000 0.00000 0.00000 2.30151 A14 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A15 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85484 0.00000 0.00000 0.00000 0.00000 0.85484 D2 -1.17353 0.00000 0.00000 0.00000 0.00000 -1.17353 D3 2.94039 0.00000 0.00000 0.00000 0.00000 2.94039 D4 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 D5 0.78348 0.00000 0.00000 0.00000 0.00000 0.78348 D6 -1.38578 0.00000 0.00000 0.00000 0.00000 -1.38578 D7 -1.27205 0.00000 0.00000 0.00000 0.00000 -1.27205 D8 2.98277 0.00000 0.00000 0.00000 0.00000 2.98277 D9 0.81351 0.00000 0.00000 0.00000 0.00000 0.81351 D10 2.91071 0.00000 0.00000 0.00000 0.00000 2.91071 D11 0.87387 0.00000 0.00000 0.00000 0.00000 0.87387 D12 -1.29605 0.00000 0.00000 0.00000 0.00000 -1.29605 D13 0.85545 0.00000 0.00000 0.00000 0.00000 0.85545 D14 2.95534 0.00000 0.00000 0.00000 0.00000 2.95534 D15 -1.11276 0.00000 0.00000 0.00000 0.00000 -1.11276 D16 -0.27625 0.00000 0.00000 0.00000 0.00000 -0.27625 D17 1.84722 0.00000 0.00000 0.00000 0.00000 1.84722 D18 -2.45741 0.00000 0.00000 0.00000 0.00000 -2.45741 D19 1.22348 0.00000 0.00000 0.00000 0.00000 1.22348 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.250674D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 -DE/DX = 0.0 ! ! R2 R(1,3) 1.527 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4047 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3933 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0884 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5125 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1735 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4213 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9662 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9588 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9473 -DE/DX = 0.0 ! ! A2 A(2,1,8) 101.2624 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.48 -DE/DX = 0.0 ! ! A4 A(3,1,8) 113.7537 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.0216 -DE/DX = 0.0 ! ! A6 A(8,1,11) 112.1761 -DE/DX = 0.0 ! ! A7 A(1,3,4) 108.8326 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.2202 -DE/DX = 0.0 ! ! A9 A(1,3,6) 118.9723 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.7709 -DE/DX = 0.0 ! ! A11 A(4,3,6) 104.5538 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.8149 -DE/DX = 0.0 ! ! A13 A(3,6,7) 131.8666 -DE/DX = 0.0 ! ! A14 A(1,8,9) 109.8924 -DE/DX = 0.0 ! ! A15 A(8,9,10) 103.0083 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.7091 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 48.9786 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -67.2382 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 168.4719 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 161.1071 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) 44.8903 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) -79.3996 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) -72.8829 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 170.9004 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) 46.6105 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 166.7715 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 50.0692 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) -74.258 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 49.0139 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 169.3286 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) -63.7566 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) -15.8279 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) 105.8376 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) -140.7994 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 70.1003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211669 1.024021 0.814992 2 1 0 0.184234 0.994485 -0.280085 3 6 0 1.425310 1.837572 1.258798 4 1 0 1.440123 2.779032 0.705476 5 1 0 2.333677 1.301327 0.990580 6 6 0 1.541489 2.247733 2.709942 7 8 0 0.755776 2.276027 3.581152 8 8 0 0.303206 -0.343157 1.124096 9 8 0 0.656222 -0.507343 2.491071 10 1 0 -0.140451 -0.221735 2.957251 11 8 0 -0.941085 1.605595 1.338738 12 1 0 -1.705274 1.198543 0.926932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145030 2.394409 1.092123 0.000000 5 H 2.147242 2.515720 1.088407 1.750238 0.000000 6 C 2.618535 3.514688 1.512464 2.076159 2.116471 7 O 3.084674 4.108304 2.456389 2.998476 3.186044 8 O 1.404671 1.942979 2.456185 3.349013 2.616290 9 O 2.313427 3.187094 2.758373 3.821402 2.887320 10 H 2.503032 3.473464 3.094688 4.071032 3.508393 11 O 1.393334 2.064070 2.379082 2.729125 3.307244 12 H 1.928123 2.251393 3.212328 3.527111 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280391 3.619679 0.000000 9 O 2.902076 2.990876 1.421337 0.000000 10 H 2.998058 2.726039 1.889982 0.966221 0.000000 11 O 2.907871 2.890889 2.322061 2.888559 2.568995 12 H 3.849856 3.776589 2.539627 3.306545 2.930538 11 12 11 O 0.000000 12 H 0.958781 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 -0.767255 -0.725696 0.254997 2 1 0 -1.427471 -1.442063 0.756747 3 6 0 0.531750 -0.608260 1.049068 4 1 0 0.906955 -1.611643 1.261612 5 1 0 0.323476 -0.140830 2.009673 6 6 0 1.707105 0.113463 0.428422 7 8 0 1.936158 0.430212 -0.678086 8 8 0 -1.553925 0.437719 0.281778 9 8 0 -0.758250 1.567310 -0.051576 10 1 0 -0.577876 1.436461 -0.991750 11 8 0 -0.469939 -1.129715 -1.044907 12 1 0 -1.287034 -1.363184 -1.488877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918654 2.3696303 2.0440034 ********************************************************************** 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 -- -19.33279 -19.32070 -19.29598 -19.28859 -10.41830 Alpha occ. eigenvalues -- -10.38413 -10.33159 -1.26273 -1.20001 -1.16833 Alpha occ. eigenvalues -- -1.02802 -0.89955 -0.76631 -0.67732 -0.66388 Alpha occ. eigenvalues -- -0.62064 -0.60709 -0.55900 -0.55627 -0.53620 Alpha occ. eigenvalues -- -0.53115 -0.49470 -0.48486 -0.46363 -0.43320 Alpha occ. eigenvalues -- -0.40250 -0.38206 -0.27552 Alpha virt. eigenvalues -- 0.02198 0.03635 0.04365 0.04600 0.04893 Alpha virt. eigenvalues -- 0.05917 0.07483 0.08392 0.09334 0.10059 Alpha virt. eigenvalues -- 0.10632 0.11219 0.11902 0.12232 0.13023 Alpha virt. eigenvalues -- 0.13282 0.14243 0.15660 0.15921 0.17448 Alpha virt. eigenvalues -- 0.17496 0.19347 0.19652 0.20318 0.21796 Alpha virt. eigenvalues -- 0.22292 0.22730 0.23594 0.24411 0.25020 Alpha virt. eigenvalues -- 0.25475 0.26080 0.26588 0.26748 0.27562 Alpha virt. eigenvalues -- 0.27967 0.29534 0.30049 0.31235 0.32557 Alpha virt. eigenvalues -- 0.33098 0.34010 0.35154 0.35299 0.35539 Alpha virt. eigenvalues -- 0.36163 0.36836 0.37831 0.39131 0.39547 Alpha virt. eigenvalues -- 0.39844 0.39947 0.41246 0.42322 0.42735 Alpha virt. eigenvalues -- 0.43266 0.43970 0.44867 0.45827 0.46573 Alpha virt. eigenvalues -- 0.47549 0.47894 0.48995 0.49591 0.50335 Alpha virt. eigenvalues -- 0.50717 0.52696 0.53107 0.53724 0.55027 Alpha virt. eigenvalues -- 0.56496 0.57103 0.57569 0.58844 0.59630 Alpha virt. eigenvalues -- 0.61218 0.63114 0.64427 0.65370 0.66883 Alpha virt. eigenvalues -- 0.68042 0.68766 0.70281 0.71316 0.72025 Alpha virt. eigenvalues -- 0.73983 0.74294 0.75342 0.76613 0.77640 Alpha virt. eigenvalues -- 0.78655 0.80261 0.80705 0.82199 0.83004 Alpha virt. eigenvalues -- 0.83534 0.84328 0.85594 0.86283 0.87425 Alpha virt. eigenvalues -- 0.88641 0.89814 0.90818 0.92254 0.92600 Alpha virt. eigenvalues -- 0.93171 0.95144 0.95740 0.96963 0.97886 Alpha virt. eigenvalues -- 0.99370 0.99685 1.00111 1.00938 1.02083 Alpha virt. eigenvalues -- 1.02692 1.03873 1.04276 1.04929 1.06061 Alpha virt. eigenvalues -- 1.06915 1.08639 1.10232 1.11460 1.12494 Alpha virt. eigenvalues -- 1.13332 1.14136 1.15283 1.16043 1.17420 Alpha virt. eigenvalues -- 1.18205 1.18734 1.19351 1.21830 1.22556 Alpha virt. eigenvalues -- 1.24146 1.24560 1.25886 1.27082 1.29699 Alpha virt. eigenvalues -- 1.31057 1.32362 1.32556 1.34234 1.34789 Alpha virt. eigenvalues -- 1.36082 1.37305 1.38365 1.39184 1.40209 Alpha virt. eigenvalues -- 1.41330 1.42926 1.43849 1.44705 1.46463 Alpha virt. eigenvalues -- 1.47812 1.48231 1.50017 1.52075 1.52989 Alpha virt. eigenvalues -- 1.53663 1.55903 1.57160 1.57327 1.59516 Alpha virt. eigenvalues -- 1.59997 1.61288 1.62671 1.62913 1.65436 Alpha virt. eigenvalues -- 1.66510 1.69227 1.69960 1.70884 1.72089 Alpha virt. eigenvalues -- 1.73999 1.75271 1.75413 1.77887 1.80002 Alpha virt. eigenvalues -- 1.83139 1.84569 1.85109 1.87589 1.89579 Alpha virt. eigenvalues -- 1.91167 1.91477 1.93368 1.93679 1.97640 Alpha virt. eigenvalues -- 1.98468 2.01190 2.06029 2.06815 2.08667 Alpha virt. eigenvalues -- 2.10033 2.11354 2.13421 2.15274 2.17304 Alpha virt. eigenvalues -- 2.19535 2.20606 2.22147 2.22602 2.25910 Alpha virt. eigenvalues -- 2.28092 2.28392 2.30857 2.34171 2.36035 Alpha virt. eigenvalues -- 2.37381 2.39909 2.40427 2.42018 2.44208 Alpha virt. eigenvalues -- 2.45481 2.46721 2.47870 2.48237 2.51627 Alpha virt. eigenvalues -- 2.52286 2.54584 2.56946 2.58265 2.59825 Alpha virt. eigenvalues -- 2.61746 2.63031 2.66823 2.67614 2.69371 Alpha virt. eigenvalues -- 2.71380 2.72227 2.74212 2.76623 2.77452 Alpha virt. eigenvalues -- 2.80171 2.81455 2.83653 2.85524 2.88718 Alpha virt. eigenvalues -- 2.90518 2.92655 2.93007 2.95954 2.98586 Alpha virt. eigenvalues -- 2.99942 3.02762 3.03968 3.06934 3.10762 Alpha virt. eigenvalues -- 3.15059 3.16526 3.17151 3.19481 3.23814 Alpha virt. eigenvalues -- 3.26230 3.30172 3.32308 3.33793 3.35371 Alpha virt. eigenvalues -- 3.36171 3.41527 3.42112 3.43794 3.49726 Alpha virt. eigenvalues -- 3.51152 3.52179 3.54861 3.56190 3.57906 Alpha virt. eigenvalues -- 3.61940 3.63084 3.66984 3.70938 3.72389 Alpha virt. eigenvalues -- 3.73512 3.75728 3.78579 3.80677 3.82852 Alpha virt. eigenvalues -- 3.84180 3.86867 3.87833 3.89341 3.91674 Alpha virt. eigenvalues -- 3.94560 3.96030 3.98447 3.99549 4.04002 Alpha virt. eigenvalues -- 4.05210 4.08096 4.08788 4.11427 4.13399 Alpha virt. eigenvalues -- 4.17485 4.19199 4.21097 4.21834 4.27365 Alpha virt. eigenvalues -- 4.29853 4.30945 4.33764 4.38121 4.38754 Alpha virt. eigenvalues -- 4.43045 4.44095 4.45097 4.46907 4.51037 Alpha virt. eigenvalues -- 4.54033 4.56866 4.61547 4.63258 4.66926 Alpha virt. eigenvalues -- 4.68009 4.71193 4.74216 4.75858 4.80332 Alpha virt. eigenvalues -- 4.83786 4.87362 4.91012 4.93007 4.94422 Alpha virt. eigenvalues -- 4.96264 4.99965 5.02729 5.04763 5.10432 Alpha virt. eigenvalues -- 5.13353 5.15023 5.17056 5.18707 5.21913 Alpha virt. eigenvalues -- 5.25918 5.29308 5.30924 5.36196 5.44132 Alpha virt. eigenvalues -- 5.48592 5.49602 5.59982 5.65120 5.71430 Alpha virt. eigenvalues -- 5.79125 5.80046 5.87738 5.92383 6.08338 Alpha virt. eigenvalues -- 6.09440 6.19550 6.23574 6.27094 6.30263 Alpha virt. eigenvalues -- 6.34360 6.37307 6.38738 6.48089 6.50467 Alpha virt. eigenvalues -- 6.52085 6.53090 6.54977 6.56284 6.59787 Alpha virt. eigenvalues -- 6.60968 6.67612 6.71760 6.78280 6.82565 Alpha virt. eigenvalues -- 6.85390 6.86197 6.87982 6.88912 6.93053 Alpha virt. eigenvalues -- 6.94811 6.97002 6.98254 6.99645 7.00500 Alpha virt. eigenvalues -- 7.01894 7.04924 7.09139 7.10753 7.12505 Alpha virt. eigenvalues -- 7.16680 7.20433 7.23468 7.24917 7.29044 Alpha virt. eigenvalues -- 7.34937 7.35934 7.38664 7.47795 7.48684 Alpha virt. eigenvalues -- 7.59552 7.68527 7.78833 7.86415 8.14525 Alpha virt. eigenvalues -- 8.17098 8.37861 14.56029 14.82997 15.06533 Alpha virt. eigenvalues -- 15.47636 16.11056 17.27262 18.06686 Beta occ. eigenvalues -- -19.33278 -19.32061 -19.28868 -19.28856 -10.41763 Beta occ. eigenvalues -- -10.37584 -10.32883 -1.26241 -1.18333 -1.16776 Beta occ. eigenvalues -- -1.02761 -0.89042 -0.75933 -0.67602 -0.65344 Beta occ. eigenvalues -- -0.61140 -0.60238 -0.54805 -0.54301 -0.53202 Beta occ. eigenvalues -- -0.51870 -0.48022 -0.46829 -0.44808 -0.43107 Beta occ. eigenvalues -- -0.40163 -0.38084 Beta virt. eigenvalues -- 0.00577 0.02353 0.03862 0.04928 0.05194 Beta virt. eigenvalues -- 0.06157 0.06540 0.08334 0.08676 0.09483 Beta virt. eigenvalues -- 0.10868 0.11115 0.11635 0.12072 0.13375 Beta virt. eigenvalues -- 0.13641 0.14312 0.14527 0.16015 0.16124 Beta virt. eigenvalues -- 0.17654 0.17690 0.19721 0.19849 0.20807 Beta virt. eigenvalues -- 0.22260 0.22761 0.23553 0.23731 0.24837 Beta virt. eigenvalues -- 0.25359 0.25750 0.26239 0.26858 0.26931 Beta virt. eigenvalues -- 0.27813 0.28157 0.29717 0.30267 0.31559 Beta virt. eigenvalues -- 0.32685 0.33587 0.34249 0.35263 0.35461 Beta virt. eigenvalues -- 0.35593 0.36684 0.37006 0.37991 0.39384 Beta virt. eigenvalues -- 0.39612 0.39975 0.40206 0.41922 0.42374 Beta virt. eigenvalues -- 0.42901 0.43445 0.44157 0.44920 0.45982 Beta virt. eigenvalues -- 0.46956 0.47818 0.48342 0.49231 0.49704 Beta virt. eigenvalues -- 0.50431 0.50793 0.52864 0.53492 0.54150 Beta virt. eigenvalues -- 0.55116 0.56661 0.57207 0.57728 0.58833 Beta virt. eigenvalues -- 0.59738 0.61411 0.63510 0.64698 0.66112 Beta virt. eigenvalues -- 0.67180 0.68187 0.69053 0.70413 0.71548 Beta virt. eigenvalues -- 0.72358 0.74105 0.74462 0.75631 0.76704 Beta virt. eigenvalues -- 0.77728 0.78954 0.80353 0.80859 0.82336 Beta virt. eigenvalues -- 0.83165 0.83731 0.84501 0.85768 0.86414 Beta virt. eigenvalues -- 0.87513 0.88794 0.89984 0.91047 0.92376 Beta virt. eigenvalues -- 0.92834 0.93401 0.95198 0.95871 0.97014 Beta virt. eigenvalues -- 0.98026 0.99450 0.99717 1.00219 1.01339 Beta virt. eigenvalues -- 1.02243 1.03016 1.04046 1.04547 1.05210 Beta virt. eigenvalues -- 1.06149 1.07041 1.08765 1.10397 1.11517 Beta virt. eigenvalues -- 1.12682 1.13485 1.14280 1.15390 1.16157 Beta virt. eigenvalues -- 1.17662 1.18603 1.18851 1.19669 1.22014 Beta virt. eigenvalues -- 1.22715 1.24417 1.24736 1.25940 1.27410 Beta virt. eigenvalues -- 1.29847 1.31184 1.32586 1.32832 1.34618 Beta virt. eigenvalues -- 1.34950 1.36151 1.37501 1.38590 1.39357 Beta virt. eigenvalues -- 1.40375 1.41488 1.43102 1.44119 1.44983 Beta virt. eigenvalues -- 1.46598 1.48060 1.48445 1.50175 1.52273 Beta virt. eigenvalues -- 1.53181 1.53900 1.56034 1.57324 1.57491 Beta virt. eigenvalues -- 1.59680 1.60242 1.61522 1.62797 1.63097 Beta virt. eigenvalues -- 1.65643 1.66666 1.69421 1.70221 1.71129 Beta virt. eigenvalues -- 1.72379 1.74120 1.75493 1.75798 1.78020 Beta virt. eigenvalues -- 1.80222 1.83307 1.84691 1.85298 1.87758 Beta virt. eigenvalues -- 1.89797 1.91279 1.91672 1.93516 1.93839 Beta virt. eigenvalues -- 1.97869 1.98648 2.01309 2.06371 2.06904 Beta virt. eigenvalues -- 2.08922 2.10357 2.11540 2.13619 2.15380 Beta virt. eigenvalues -- 2.17637 2.19903 2.20721 2.22397 2.22843 Beta virt. eigenvalues -- 2.26233 2.28315 2.28669 2.31211 2.34366 Beta virt. eigenvalues -- 2.36299 2.37517 2.40113 2.40906 2.42236 Beta virt. eigenvalues -- 2.44474 2.45760 2.46981 2.48268 2.48443 Beta virt. eigenvalues -- 2.51963 2.52586 2.54981 2.57386 2.58567 Beta virt. eigenvalues -- 2.60079 2.61969 2.63547 2.67468 2.68127 Beta virt. eigenvalues -- 2.70234 2.71551 2.72785 2.74665 2.76810 Beta virt. eigenvalues -- 2.77644 2.80441 2.81672 2.83802 2.85721 Beta virt. eigenvalues -- 2.89029 2.90817 2.92790 2.93228 2.96534 Beta virt. eigenvalues -- 2.99163 3.00209 3.03063 3.04214 3.07657 Beta virt. eigenvalues -- 3.10887 3.15597 3.17198 3.17599 3.20032 Beta virt. eigenvalues -- 3.24189 3.26634 3.30605 3.33042 3.34430 Beta virt. eigenvalues -- 3.36217 3.37724 3.42194 3.42739 3.44414 Beta virt. eigenvalues -- 3.50585 3.52566 3.54328 3.55652 3.57402 Beta virt. eigenvalues -- 3.58735 3.62896 3.63860 3.68696 3.71455 Beta virt. eigenvalues -- 3.73198 3.74111 3.76203 3.79307 3.81236 Beta virt. eigenvalues -- 3.83210 3.84543 3.87568 3.88397 3.89947 Beta virt. eigenvalues -- 3.92270 3.94903 3.96557 3.99262 4.00341 Beta virt. eigenvalues -- 4.04277 4.06026 4.08495 4.09156 4.11689 Beta virt. eigenvalues -- 4.13587 4.17684 4.19841 4.21328 4.22124 Beta virt. eigenvalues -- 4.27769 4.30130 4.31197 4.34094 4.38306 Beta virt. eigenvalues -- 4.39239 4.43244 4.44475 4.45282 4.47181 Beta virt. eigenvalues -- 4.51228 4.54184 4.57358 4.62165 4.63484 Beta virt. eigenvalues -- 4.67135 4.68448 4.71800 4.74375 4.76243 Beta virt. eigenvalues -- 4.80560 4.83955 4.87574 4.91205 4.93178 Beta virt. eigenvalues -- 4.94788 4.96475 5.00109 5.03086 5.04884 Beta virt. eigenvalues -- 5.11183 5.13490 5.15175 5.17264 5.19116 Beta virt. eigenvalues -- 5.22089 5.26063 5.29762 5.31365 5.36383 Beta virt. eigenvalues -- 5.44430 5.49189 5.49879 5.60059 5.65345 Beta virt. eigenvalues -- 5.71655 5.79561 5.80614 5.87901 5.92604 Beta virt. eigenvalues -- 6.08654 6.09647 6.19773 6.24453 6.27791 Beta virt. eigenvalues -- 6.30728 6.34630 6.37761 6.39161 6.48357 Beta virt. eigenvalues -- 6.50543 6.52146 6.53275 6.55305 6.57106 Beta virt. eigenvalues -- 6.60362 6.61306 6.67641 6.71809 6.78342 Beta virt. eigenvalues -- 6.84186 6.86017 6.86436 6.88836 6.89849 Beta virt. eigenvalues -- 6.93513 6.95399 6.97047 6.98351 6.99802 Beta virt. eigenvalues -- 7.01148 7.02167 7.05133 7.09267 7.10860 Beta virt. eigenvalues -- 7.13747 7.17204 7.20596 7.24005 7.25121 Beta virt. eigenvalues -- 7.29131 7.36002 7.36508 7.40381 7.47829 Beta virt. eigenvalues -- 7.48732 7.59605 7.68543 7.78854 7.86438 Beta virt. eigenvalues -- 8.14548 8.17118 8.37875 14.56163 14.84114 Beta virt. eigenvalues -- 15.07207 15.48112 16.11162 17.27654 18.06833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169491 0.391964 -0.156546 -0.048608 -0.032266 0.113017 2 H 0.391964 0.395256 -0.117896 -0.011141 -0.018133 0.029935 3 C -0.156546 -0.117896 5.716664 0.461544 0.494983 -0.400774 4 H -0.048608 -0.011141 0.461544 0.398675 0.030943 -0.094911 5 H -0.032266 -0.018133 0.494983 0.030943 0.404091 -0.144050 6 C 0.113017 0.029935 -0.400774 -0.094911 -0.144050 6.422523 7 O 0.008263 0.001017 -0.034091 -0.002730 0.010340 0.146749 8 O -0.099845 0.018262 0.064352 -0.004857 -0.018237 0.014174 9 O -0.001003 -0.014862 0.013081 0.007178 -0.000207 -0.019866 10 H -0.014712 -0.001581 0.000537 0.000654 -0.000240 0.001623 11 O 0.009706 -0.026154 0.048855 -0.005549 -0.002976 -0.007458 12 H 0.030467 -0.009941 -0.001206 -0.000490 0.001598 -0.004146 7 8 9 10 11 12 1 C 0.008263 -0.099845 -0.001003 -0.014712 0.009706 0.030467 2 H 0.001017 0.018262 -0.014862 -0.001581 -0.026154 -0.009941 3 C -0.034091 0.064352 0.013081 0.000537 0.048855 -0.001206 4 H -0.002730 -0.004857 0.007178 0.000654 -0.005549 -0.000490 5 H 0.010340 -0.018237 -0.000207 -0.000240 -0.002976 0.001598 6 C 0.146749 0.014174 -0.019866 0.001623 -0.007458 -0.004146 7 O 8.345670 0.003597 -0.006310 0.003661 -0.010164 0.002704 8 O 0.003597 8.646723 -0.250267 0.053012 -0.033612 0.006171 9 O -0.006310 -0.250267 8.396628 0.183983 0.000710 0.002291 10 H 0.003661 0.053012 0.183983 0.541356 0.029063 0.000886 11 O -0.010164 -0.033612 0.000710 0.029063 8.323589 0.160634 12 H 0.002704 0.006171 0.002291 0.000886 0.160634 0.737083 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.090311 0.007917 -0.060420 -0.009926 -0.021432 0.045114 2 H 0.007917 0.005828 -0.005632 -0.004319 -0.007235 0.007016 3 C -0.060420 -0.005632 0.271614 0.024589 0.046619 -0.265573 4 H -0.009926 -0.004319 0.024589 -0.002478 0.008449 -0.030511 5 H -0.021432 -0.007235 0.046619 0.008449 0.025716 -0.074587 6 C 0.045114 0.007016 -0.265573 -0.030511 -0.074587 1.274867 7 O 0.008167 0.001568 0.019219 0.001890 0.004577 -0.245199 8 O 0.002193 0.000995 -0.004571 -0.000304 -0.000977 0.003088 9 O -0.005804 -0.001864 0.011144 0.000844 0.001792 -0.007921 10 H 0.003227 0.000723 -0.005911 -0.000411 -0.001116 0.005482 11 O -0.007221 -0.002028 0.013993 0.001368 0.001231 -0.006422 12 H 0.000983 0.001486 -0.004529 -0.000508 -0.000348 0.002613 7 8 9 10 11 12 1 C 0.008167 0.002193 -0.005804 0.003227 -0.007221 0.000983 2 H 0.001568 0.000995 -0.001864 0.000723 -0.002028 0.001486 3 C 0.019219 -0.004571 0.011144 -0.005911 0.013993 -0.004529 4 H 0.001890 -0.000304 0.000844 -0.000411 0.001368 -0.000508 5 H 0.004577 -0.000977 0.001792 -0.001116 0.001231 -0.000348 6 C -0.245199 0.003088 -0.007921 0.005482 -0.006422 0.002613 7 O 0.433574 0.000380 -0.001011 0.000240 -0.004785 0.000600 8 O 0.000380 0.001481 -0.001556 -0.000142 -0.000858 0.000272 9 O -0.001011 -0.001556 0.005858 0.000145 0.001460 -0.000313 10 H 0.000240 -0.000142 0.000145 -0.001107 -0.000813 0.000101 11 O -0.004785 -0.000858 0.001460 -0.000813 0.003780 0.000280 12 H 0.000600 0.000272 -0.000313 0.000101 0.000280 -0.000481 Mulliken charges and spin densities: 1 2 1 C 0.630071 0.053110 2 H 0.363274 0.004456 3 C -0.089503 0.040540 4 H 0.269292 -0.011318 5 H 0.274153 -0.017311 6 C -0.056816 0.707967 7 O -0.468705 0.219220 8 O -0.399474 0.000001 9 O -0.311356 0.002772 10 H 0.201759 0.000419 11 O -0.486646 -0.000014 12 H 0.073949 0.000157 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.993345 0.057566 3 C 0.453943 0.011912 6 C -0.056816 0.707967 7 O -0.468705 0.219220 8 O -0.399474 0.000001 9 O -0.109598 0.003191 11 O -0.412696 0.000143 Electronic spatial extent (au): = 664.5310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9192 Y= -2.6385 Z= 0.3971 Tot= 3.2867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8737 YY= -39.2994 ZZ= -36.9967 XY= 2.6704 XZ= 4.6227 YZ= -2.7545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4838 YY= 1.0905 ZZ= 3.3932 XY= 2.6704 XZ= 4.6227 YZ= -2.7545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2691 YYY= -1.8493 ZZZ= -8.8501 XYY= -3.9417 XXY= -10.6535 XXZ= -5.8705 XZZ= -9.9494 YZZ= 0.3854 YYZ= -4.9783 XYZ= -1.7264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.3319 YYYY= -233.0425 ZZZZ= -155.2856 XXXY= 3.2873 XXXZ= 1.3355 YYYX= 7.2603 YYYZ= -5.4086 ZZZX= 3.4921 ZZZY= 4.9129 XXYY= -100.3826 XXZZ= -96.1780 YYZZ= -57.3055 XXYZ= 5.1224 YYXZ= 5.7907 ZZXY= 3.4124 N-N= 3.195335823894D+02 E-N=-1.621891684487D+03 KE= 4.158035708221D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02043 22.96774 8.19546 7.66121 2 H(1) 0.00301 13.43984 4.79567 4.48305 3 C(13) 0.13020 146.36916 52.22815 48.82350 4 H(1) -0.00217 -9.71458 -3.46640 -3.24044 5 H(1) -0.00057 -2.56445 -0.91506 -0.85541 6 C(13) 0.29730 334.21888 119.25760 111.48342 7 O(17) 0.05285 -32.03586 -11.43119 -10.68601 8 O(17) 0.00555 -3.36418 -1.20042 -1.12217 9 O(17) 0.00062 -0.37703 -0.13453 -0.12576 10 H(1) -0.00014 -0.62302 -0.22231 -0.20782 11 O(17) 0.00037 -0.22294 -0.07955 -0.07436 12 H(1) 0.00026 1.14568 0.40881 0.38216 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.046004 -0.031934 -0.014070 2 Atom 0.004227 -0.001414 -0.002812 3 Atom 0.066932 -0.018110 -0.048822 4 Atom -0.007673 0.019133 -0.011461 5 Atom 0.001173 -0.015987 0.014813 6 Atom 0.168650 -0.285508 0.116858 7 Atom 0.703148 -0.558621 -0.144527 8 Atom -0.005016 -0.008898 0.013914 9 Atom 0.001739 0.009040 -0.010779 10 Atom 0.003845 -0.002476 -0.001369 11 Atom 0.011236 -0.006081 -0.005155 12 Atom 0.001460 -0.001817 0.000358 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010570 0.037141 0.004963 2 Atom 0.005102 -0.000266 -0.003196 3 Atom 0.112752 -0.091404 -0.056935 4 Atom 0.007535 -0.002505 -0.014504 5 Atom 0.002396 -0.019443 0.001613 6 Atom 0.128511 0.484224 0.138302 7 Atom 0.540507 0.846356 0.287069 8 Atom -0.006015 -0.001494 -0.008377 9 Atom 0.006434 0.005010 0.005904 10 Atom -0.004370 0.002725 -0.002581 11 Atom 0.009862 -0.000912 -0.000564 12 Atom 0.002241 0.002935 0.001517 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0333 -4.474 -1.597 -1.492 -0.1282 0.9917 -0.0083 1 C(13) Bbb -0.0318 -4.267 -1.522 -1.423 -0.4251 -0.0474 0.9039 Bcc 0.0651 8.741 3.119 2.916 0.8960 0.1194 0.4276 Baa -0.0064 -3.441 -1.228 -1.148 -0.3294 0.7209 0.6097 2 H(1) Bbb -0.0011 -0.607 -0.216 -0.202 0.4588 -0.4422 0.7707 Bcc 0.0076 4.047 1.444 1.350 0.8252 0.5336 -0.1851 Baa -0.1011 -13.572 -4.843 -4.527 0.6295 -0.3968 0.6681 3 C(13) Bbb -0.0917 -12.302 -4.390 -4.104 -0.1817 0.7608 0.6231 Bcc 0.1928 25.874 9.232 8.631 0.7554 0.5136 -0.4068 Baa -0.0173 -9.214 -3.288 -3.074 -0.0571 0.3797 0.9233 4 H(1) Bbb -0.0095 -5.054 -1.803 -1.686 0.9728 -0.1868 0.1369 Bcc 0.0267 14.268 5.091 4.759 0.2245 0.9061 -0.3587 Baa -0.0176 -9.414 -3.359 -3.140 -0.4068 0.8674 -0.2868 5 H(1) Bbb -0.0110 -5.844 -2.085 -1.950 0.7071 0.4977 0.5024 Bcc 0.0286 15.258 5.445 5.090 -0.5784 -0.0016 0.8157 Baa -0.3477 -46.659 -16.649 -15.564 -0.5634 -0.4192 0.7120 6 C(13) Bbb -0.3173 -42.581 -15.194 -14.203 -0.4220 0.8868 0.1882 Bcc 0.6650 89.240 31.843 29.767 0.7103 0.1945 0.6765 Baa -0.7627 55.192 19.694 18.410 -0.4264 0.8881 0.1714 7 O(17) Bbb -0.6522 47.191 16.839 15.741 -0.3909 -0.3518 0.8506 Bcc 1.4149 -102.383 -36.533 -34.151 0.8157 0.2957 0.4971 Baa -0.0153 1.110 0.396 0.370 0.5137 0.8175 0.2603 8 O(17) Bbb -0.0013 0.096 0.034 0.032 0.8577 -0.4815 -0.1806 Bcc 0.0167 -1.206 -0.430 -0.402 0.0223 -0.3160 0.9485 Baa -0.0132 0.954 0.340 0.318 -0.2409 -0.1835 0.9531 9 O(17) Bbb -0.0019 0.135 0.048 0.045 0.8307 -0.5468 0.1047 Bcc 0.0150 -1.089 -0.388 -0.363 0.5019 0.8169 0.2841 Baa -0.0051 -2.741 -0.978 -0.914 0.3121 0.8739 0.3728 10 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.4977 -0.1838 0.8476 Bcc 0.0075 4.027 1.437 1.343 0.8093 -0.4501 0.3775 Baa -0.0105 0.763 0.272 0.255 -0.4114 0.9111 0.0257 11 O(17) Bbb -0.0052 0.377 0.134 0.126 0.0569 -0.0025 0.9984 Bcc 0.0158 -1.140 -0.407 -0.380 0.9097 0.4122 -0.0508 Baa -0.0030 -1.577 -0.563 -0.526 -0.4431 0.8963 -0.0178 12 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 -0.5288 -0.2453 0.8125 Bcc 0.0050 2.649 0.945 0.884 0.7239 0.3695 0.5827 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\13-Jan-2016\0 \\# opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard req uired\\0,2\C,0.2116691176,1.0240207988,0.8149924109\H,0.1842340494,0.9 944853279,-0.2800849817\C,1.4253101929,1.8375718695,1.2587981127\H,1.4 40122906,2.779031684,0.705475754\H,2.3336774635,1.3013274427,0.9905799 218\C,1.5414894832,2.2477326165,2.7099415944\O,0.7557759178,2.27602744 29,3.5811522832\O,0.3032058608,-0.3431574868,1.1240958037\O,0.65622245 17,-0.5073431187,2.4910712872\H,-0.1404505146,-0.2217345363,2.95725105 65\O,-0.9410848289,1.6055954393,1.3387381372\H,-1.7052739304,1.1985426 22,0.9269322909\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.0933934\S2 =0.753476\S2-1=0.\S2A=0.750008\RMSD=5.344e-09\RMSF=4.414e-07\Dipole=-0 .4646724,0.1438273,-1.198119\Quadrupole=3.1319543,-3.8996314,0.7676771 ,2.0924414,-0.5290196,-3.3990931\PG=C01 [X(C3H5O4)]\\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 1 days 4 hours 9 minutes 48.6 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 21:56:40 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/2496614/Gau-53463.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.2116691176,1.0240207988,0.8149924109 H,0,0.1842340494,0.9944853279,-0.2800849817 C,0,1.4253101929,1.8375718695,1.2587981127 H,0,1.440122906,2.779031684,0.705475754 H,0,2.3336774635,1.3013274427,0.9905799218 C,0,1.5414894832,2.2477326165,2.7099415944 O,0,0.7557759178,2.2760274429,3.5811522832 O,0,0.3032058608,-0.3431574868,1.1240958037 O,0,0.6562224517,-0.5073431187,2.4910712872 H,0,-0.1404505146,-0.2217345363,2.9572510565 O,0,-0.9410848289,1.6055954393,1.3387381372 H,0,-1.7052739304,1.198542622,0.9269322909 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.527 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4047 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0921 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5125 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1735 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4213 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9662 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9588 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9473 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 101.2624 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.48 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 113.7537 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.0216 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 112.1761 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 108.8326 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2202 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 118.9723 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.7709 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 104.5538 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 107.8149 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 131.8666 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 109.8924 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 103.0083 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.7091 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 48.9786 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -67.2382 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 168.4719 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 161.1071 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) 44.8903 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) -79.3996 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) -72.8829 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) 170.9004 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) 46.6105 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 166.7715 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) 50.0692 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) -74.258 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 49.0139 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) 169.3286 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) -63.7566 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) -15.8279 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) 105.8376 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) -140.7994 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 70.1003 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 0.211669 1.024021 0.814992 2 1 0 0.184234 0.994485 -0.280085 3 6 0 1.425310 1.837572 1.258798 4 1 0 1.440123 2.779032 0.705476 5 1 0 2.333677 1.301327 0.990580 6 6 0 1.541489 2.247733 2.709942 7 8 0 0.755776 2.276027 3.581152 8 8 0 0.303206 -0.343157 1.124096 9 8 0 0.656222 -0.507343 2.491071 10 1 0 -0.140451 -0.221735 2.957251 11 8 0 -0.941085 1.605595 1.338738 12 1 0 -1.705274 1.198543 0.926932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095819 0.000000 3 C 1.527008 2.149238 0.000000 4 H 2.145030 2.394409 1.092123 0.000000 5 H 2.147242 2.515720 1.088407 1.750238 0.000000 6 C 2.618535 3.514688 1.512464 2.076159 2.116471 7 O 3.084674 4.108304 2.456389 2.998476 3.186044 8 O 1.404671 1.942979 2.456185 3.349013 2.616290 9 O 2.313427 3.187094 2.758373 3.821402 2.887320 10 H 2.503032 3.473464 3.094688 4.071032 3.508393 11 O 1.393334 2.064070 2.379082 2.729125 3.307244 12 H 1.928123 2.251393 3.212328 3.527111 4.040760 6 7 8 9 10 6 C 0.000000 7 O 1.173522 0.000000 8 O 3.280391 3.619679 0.000000 9 O 2.902076 2.990876 1.421337 0.000000 10 H 2.998058 2.726039 1.889982 0.966221 0.000000 11 O 2.907871 2.890889 2.322061 2.888559 2.568995 12 H 3.849856 3.776589 2.539627 3.306545 2.930538 11 12 11 O 0.000000 12 H 0.958781 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 -0.767255 -0.725696 0.254997 2 1 0 -1.427471 -1.442063 0.756747 3 6 0 0.531750 -0.608260 1.049068 4 1 0 0.906955 -1.611643 1.261612 5 1 0 0.323476 -0.140830 2.009673 6 6 0 1.707105 0.113463 0.428422 7 8 0 1.936158 0.430212 -0.678086 8 8 0 -1.553925 0.437719 0.281778 9 8 0 -0.758250 1.567310 -0.051576 10 1 0 -0.577876 1.436461 -0.991750 11 8 0 -0.469939 -1.129715 -1.044907 12 1 0 -1.287034 -1.363184 -1.488877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6918654 2.3696303 2.0440034 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 319.5387112518 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 = 319.5335823894 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.16D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496614/Gau-53463.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 = 0.7535 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.093393447 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 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 0.54480043D+02 **** Warning!!: The largest beta MO coefficient is 0.51986157D+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= 4.33D+01 1.39D+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= 1.01D+01 5.95D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 5.78D-01 2.10D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.55D-02 1.55D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 2.63D-04 2.39D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 4.75D-06 2.53D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 7.00D-08 2.43D-05. 33 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 8.90D-10 3.23D-06. 8 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 9.73D-12 2.76D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 1.08D-13 3.06D-08. 3 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 1.76D-15 3.37D-09. 3 vectors produced by pass 11 Test12= 5.77D-14 2.56D-09 XBig12= 1.28D-15 6.02D-09. 1 vectors produced by pass 12 Test12= 5.77D-14 2.56D-09 XBig12= 5.44D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.76D-15 Solved reduced A of dimension 303 with 39 vectors. Isotropic polarizability for W= 0.000000 55.29 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 -- -19.33280 -19.32070 -19.29597 -19.28859 -10.41831 Alpha occ. eigenvalues -- -10.38413 -10.33159 -1.26273 -1.20001 -1.16833 Alpha occ. eigenvalues -- -1.02802 -0.89955 -0.76631 -0.67732 -0.66388 Alpha occ. eigenvalues -- -0.62064 -0.60709 -0.55900 -0.55627 -0.53620 Alpha occ. eigenvalues -- -0.53115 -0.49470 -0.48486 -0.46363 -0.43320 Alpha occ. eigenvalues -- -0.40250 -0.38206 -0.27552 Alpha virt. eigenvalues -- 0.02198 0.03635 0.04365 0.04600 0.04893 Alpha virt. eigenvalues -- 0.05917 0.07483 0.08392 0.09334 0.10059 Alpha virt. eigenvalues -- 0.10632 0.11219 0.11902 0.12232 0.13023 Alpha virt. eigenvalues -- 0.13282 0.14243 0.15660 0.15921 0.17448 Alpha virt. eigenvalues -- 0.17496 0.19347 0.19652 0.20318 0.21796 Alpha virt. eigenvalues -- 0.22292 0.22730 0.23594 0.24411 0.25020 Alpha virt. eigenvalues -- 0.25475 0.26080 0.26588 0.26748 0.27562 Alpha virt. eigenvalues -- 0.27967 0.29534 0.30049 0.31235 0.32557 Alpha virt. eigenvalues -- 0.33098 0.34010 0.35154 0.35299 0.35539 Alpha virt. eigenvalues -- 0.36163 0.36836 0.37831 0.39131 0.39547 Alpha virt. eigenvalues -- 0.39844 0.39947 0.41246 0.42322 0.42735 Alpha virt. eigenvalues -- 0.43266 0.43970 0.44867 0.45827 0.46573 Alpha virt. eigenvalues -- 0.47549 0.47894 0.48995 0.49591 0.50335 Alpha virt. eigenvalues -- 0.50717 0.52696 0.53107 0.53724 0.55027 Alpha virt. eigenvalues -- 0.56496 0.57103 0.57569 0.58844 0.59630 Alpha virt. eigenvalues -- 0.61218 0.63114 0.64427 0.65370 0.66883 Alpha virt. eigenvalues -- 0.68042 0.68766 0.70281 0.71316 0.72025 Alpha virt. eigenvalues -- 0.73983 0.74294 0.75342 0.76613 0.77640 Alpha virt. eigenvalues -- 0.78655 0.80261 0.80705 0.82199 0.83004 Alpha virt. eigenvalues -- 0.83534 0.84328 0.85594 0.86283 0.87425 Alpha virt. eigenvalues -- 0.88641 0.89814 0.90818 0.92254 0.92600 Alpha virt. eigenvalues -- 0.93171 0.95144 0.95740 0.96963 0.97886 Alpha virt. eigenvalues -- 0.99370 0.99685 1.00111 1.00938 1.02083 Alpha virt. eigenvalues -- 1.02692 1.03873 1.04276 1.04929 1.06061 Alpha virt. eigenvalues -- 1.06915 1.08639 1.10232 1.11460 1.12494 Alpha virt. eigenvalues -- 1.13332 1.14136 1.15283 1.16043 1.17420 Alpha virt. eigenvalues -- 1.18205 1.18734 1.19351 1.21830 1.22556 Alpha virt. eigenvalues -- 1.24146 1.24560 1.25886 1.27082 1.29699 Alpha virt. eigenvalues -- 1.31057 1.32362 1.32556 1.34234 1.34789 Alpha virt. eigenvalues -- 1.36082 1.37305 1.38365 1.39184 1.40209 Alpha virt. eigenvalues -- 1.41330 1.42926 1.43849 1.44705 1.46463 Alpha virt. eigenvalues -- 1.47812 1.48231 1.50017 1.52075 1.52989 Alpha virt. eigenvalues -- 1.53663 1.55903 1.57160 1.57327 1.59516 Alpha virt. eigenvalues -- 1.59997 1.61288 1.62671 1.62913 1.65436 Alpha virt. eigenvalues -- 1.66510 1.69227 1.69960 1.70884 1.72089 Alpha virt. eigenvalues -- 1.73999 1.75271 1.75413 1.77887 1.80002 Alpha virt. eigenvalues -- 1.83139 1.84569 1.85109 1.87589 1.89579 Alpha virt. eigenvalues -- 1.91167 1.91477 1.93368 1.93679 1.97640 Alpha virt. eigenvalues -- 1.98468 2.01190 2.06029 2.06815 2.08667 Alpha virt. eigenvalues -- 2.10033 2.11354 2.13421 2.15274 2.17304 Alpha virt. eigenvalues -- 2.19535 2.20606 2.22147 2.22602 2.25910 Alpha virt. eigenvalues -- 2.28092 2.28392 2.30857 2.34171 2.36035 Alpha virt. eigenvalues -- 2.37381 2.39909 2.40427 2.42018 2.44208 Alpha virt. eigenvalues -- 2.45481 2.46721 2.47870 2.48237 2.51627 Alpha virt. eigenvalues -- 2.52286 2.54584 2.56946 2.58265 2.59825 Alpha virt. eigenvalues -- 2.61746 2.63031 2.66823 2.67614 2.69371 Alpha virt. eigenvalues -- 2.71380 2.72227 2.74212 2.76623 2.77452 Alpha virt. eigenvalues -- 2.80171 2.81455 2.83653 2.85524 2.88718 Alpha virt. eigenvalues -- 2.90518 2.92655 2.93007 2.95954 2.98586 Alpha virt. eigenvalues -- 2.99942 3.02762 3.03968 3.06934 3.10762 Alpha virt. eigenvalues -- 3.15059 3.16526 3.17151 3.19481 3.23814 Alpha virt. eigenvalues -- 3.26230 3.30172 3.32308 3.33793 3.35371 Alpha virt. eigenvalues -- 3.36171 3.41527 3.42112 3.43794 3.49726 Alpha virt. eigenvalues -- 3.51152 3.52179 3.54861 3.56190 3.57906 Alpha virt. eigenvalues -- 3.61940 3.63084 3.66984 3.70938 3.72389 Alpha virt. eigenvalues -- 3.73512 3.75728 3.78579 3.80677 3.82852 Alpha virt. eigenvalues -- 3.84180 3.86867 3.87833 3.89341 3.91674 Alpha virt. eigenvalues -- 3.94560 3.96030 3.98447 3.99549 4.04002 Alpha virt. eigenvalues -- 4.05210 4.08096 4.08788 4.11427 4.13399 Alpha virt. eigenvalues -- 4.17485 4.19199 4.21097 4.21834 4.27365 Alpha virt. eigenvalues -- 4.29853 4.30945 4.33764 4.38121 4.38754 Alpha virt. eigenvalues -- 4.43045 4.44095 4.45097 4.46907 4.51037 Alpha virt. eigenvalues -- 4.54033 4.56866 4.61547 4.63258 4.66926 Alpha virt. eigenvalues -- 4.68009 4.71193 4.74216 4.75858 4.80332 Alpha virt. eigenvalues -- 4.83786 4.87362 4.91012 4.93007 4.94422 Alpha virt. eigenvalues -- 4.96264 4.99965 5.02729 5.04763 5.10432 Alpha virt. eigenvalues -- 5.13353 5.15023 5.17056 5.18707 5.21913 Alpha virt. eigenvalues -- 5.25918 5.29308 5.30924 5.36196 5.44132 Alpha virt. eigenvalues -- 5.48592 5.49602 5.59982 5.65120 5.71430 Alpha virt. eigenvalues -- 5.79125 5.80046 5.87738 5.92383 6.08338 Alpha virt. eigenvalues -- 6.09440 6.19550 6.23574 6.27094 6.30263 Alpha virt. eigenvalues -- 6.34360 6.37307 6.38738 6.48089 6.50467 Alpha virt. eigenvalues -- 6.52085 6.53090 6.54977 6.56284 6.59787 Alpha virt. eigenvalues -- 6.60968 6.67612 6.71760 6.78280 6.82566 Alpha virt. eigenvalues -- 6.85390 6.86197 6.87982 6.88912 6.93053 Alpha virt. eigenvalues -- 6.94811 6.97002 6.98254 6.99645 7.00500 Alpha virt. eigenvalues -- 7.01894 7.04924 7.09139 7.10753 7.12505 Alpha virt. eigenvalues -- 7.16680 7.20433 7.23468 7.24917 7.29044 Alpha virt. eigenvalues -- 7.34937 7.35934 7.38665 7.47795 7.48684 Alpha virt. eigenvalues -- 7.59552 7.68527 7.78833 7.86415 8.14525 Alpha virt. eigenvalues -- 8.17098 8.37861 14.56029 14.82997 15.06533 Alpha virt. eigenvalues -- 15.47636 16.11056 17.27262 18.06686 Beta occ. eigenvalues -- -19.33278 -19.32060 -19.28868 -19.28856 -10.41763 Beta occ. eigenvalues -- -10.37584 -10.32883 -1.26241 -1.18333 -1.16776 Beta occ. eigenvalues -- -1.02761 -0.89042 -0.75933 -0.67602 -0.65344 Beta occ. eigenvalues -- -0.61140 -0.60238 -0.54805 -0.54301 -0.53202 Beta occ. eigenvalues -- -0.51870 -0.48022 -0.46829 -0.44808 -0.43107 Beta occ. eigenvalues -- -0.40163 -0.38084 Beta virt. eigenvalues -- 0.00577 0.02353 0.03862 0.04928 0.05194 Beta virt. eigenvalues -- 0.06157 0.06540 0.08334 0.08676 0.09483 Beta virt. eigenvalues -- 0.10868 0.11115 0.11635 0.12072 0.13375 Beta virt. eigenvalues -- 0.13641 0.14312 0.14527 0.16015 0.16124 Beta virt. eigenvalues -- 0.17654 0.17690 0.19721 0.19849 0.20807 Beta virt. eigenvalues -- 0.22260 0.22761 0.23553 0.23731 0.24837 Beta virt. eigenvalues -- 0.25359 0.25750 0.26239 0.26858 0.26931 Beta virt. eigenvalues -- 0.27813 0.28157 0.29717 0.30267 0.31559 Beta virt. eigenvalues -- 0.32685 0.33587 0.34248 0.35263 0.35461 Beta virt. eigenvalues -- 0.35593 0.36684 0.37006 0.37991 0.39384 Beta virt. eigenvalues -- 0.39612 0.39975 0.40206 0.41922 0.42374 Beta virt. eigenvalues -- 0.42901 0.43445 0.44157 0.44920 0.45982 Beta virt. eigenvalues -- 0.46956 0.47818 0.48342 0.49231 0.49704 Beta virt. eigenvalues -- 0.50431 0.50793 0.52864 0.53492 0.54150 Beta virt. eigenvalues -- 0.55116 0.56661 0.57207 0.57728 0.58833 Beta virt. eigenvalues -- 0.59738 0.61411 0.63510 0.64698 0.66112 Beta virt. eigenvalues -- 0.67180 0.68187 0.69053 0.70413 0.71548 Beta virt. eigenvalues -- 0.72358 0.74105 0.74462 0.75631 0.76704 Beta virt. eigenvalues -- 0.77728 0.78954 0.80353 0.80859 0.82336 Beta virt. eigenvalues -- 0.83165 0.83731 0.84501 0.85768 0.86414 Beta virt. eigenvalues -- 0.87513 0.88794 0.89984 0.91047 0.92376 Beta virt. eigenvalues -- 0.92834 0.93401 0.95198 0.95871 0.97014 Beta virt. eigenvalues -- 0.98026 0.99450 0.99717 1.00219 1.01339 Beta virt. eigenvalues -- 1.02243 1.03016 1.04046 1.04547 1.05210 Beta virt. eigenvalues -- 1.06149 1.07041 1.08765 1.10397 1.11517 Beta virt. eigenvalues -- 1.12682 1.13485 1.14280 1.15390 1.16157 Beta virt. eigenvalues -- 1.17662 1.18603 1.18851 1.19669 1.22014 Beta virt. eigenvalues -- 1.22715 1.24417 1.24736 1.25940 1.27410 Beta virt. eigenvalues -- 1.29847 1.31184 1.32586 1.32832 1.34618 Beta virt. eigenvalues -- 1.34950 1.36151 1.37501 1.38590 1.39357 Beta virt. eigenvalues -- 1.40375 1.41488 1.43102 1.44119 1.44983 Beta virt. eigenvalues -- 1.46598 1.48060 1.48445 1.50175 1.52273 Beta virt. eigenvalues -- 1.53181 1.53900 1.56034 1.57324 1.57491 Beta virt. eigenvalues -- 1.59680 1.60242 1.61522 1.62797 1.63097 Beta virt. eigenvalues -- 1.65643 1.66666 1.69421 1.70221 1.71129 Beta virt. eigenvalues -- 1.72379 1.74120 1.75493 1.75798 1.78020 Beta virt. eigenvalues -- 1.80222 1.83307 1.84691 1.85298 1.87758 Beta virt. eigenvalues -- 1.89797 1.91279 1.91672 1.93516 1.93839 Beta virt. eigenvalues -- 1.97869 1.98648 2.01309 2.06371 2.06904 Beta virt. eigenvalues -- 2.08922 2.10357 2.11540 2.13619 2.15380 Beta virt. eigenvalues -- 2.17637 2.19903 2.20721 2.22397 2.22843 Beta virt. eigenvalues -- 2.26233 2.28315 2.28669 2.31211 2.34366 Beta virt. eigenvalues -- 2.36299 2.37517 2.40113 2.40906 2.42236 Beta virt. eigenvalues -- 2.44474 2.45760 2.46981 2.48268 2.48443 Beta virt. eigenvalues -- 2.51963 2.52586 2.54981 2.57386 2.58567 Beta virt. eigenvalues -- 2.60079 2.61969 2.63547 2.67468 2.68127 Beta virt. eigenvalues -- 2.70234 2.71551 2.72785 2.74665 2.76810 Beta virt. eigenvalues -- 2.77644 2.80441 2.81672 2.83802 2.85721 Beta virt. eigenvalues -- 2.89029 2.90817 2.92790 2.93228 2.96534 Beta virt. eigenvalues -- 2.99163 3.00209 3.03063 3.04214 3.07657 Beta virt. eigenvalues -- 3.10887 3.15597 3.17198 3.17599 3.20032 Beta virt. eigenvalues -- 3.24189 3.26634 3.30605 3.33042 3.34430 Beta virt. eigenvalues -- 3.36217 3.37724 3.42194 3.42739 3.44414 Beta virt. eigenvalues -- 3.50585 3.52566 3.54328 3.55652 3.57402 Beta virt. eigenvalues -- 3.58735 3.62896 3.63860 3.68696 3.71455 Beta virt. eigenvalues -- 3.73198 3.74111 3.76203 3.79307 3.81236 Beta virt. eigenvalues -- 3.83210 3.84543 3.87568 3.88397 3.89947 Beta virt. eigenvalues -- 3.92270 3.94903 3.96557 3.99262 4.00341 Beta virt. eigenvalues -- 4.04277 4.06026 4.08495 4.09156 4.11689 Beta virt. eigenvalues -- 4.13587 4.17684 4.19841 4.21328 4.22123 Beta virt. eigenvalues -- 4.27769 4.30130 4.31197 4.34094 4.38306 Beta virt. eigenvalues -- 4.39239 4.43244 4.44475 4.45282 4.47181 Beta virt. eigenvalues -- 4.51228 4.54184 4.57358 4.62165 4.63484 Beta virt. eigenvalues -- 4.67135 4.68448 4.71800 4.74375 4.76243 Beta virt. eigenvalues -- 4.80560 4.83955 4.87574 4.91205 4.93178 Beta virt. eigenvalues -- 4.94788 4.96475 5.00109 5.03086 5.04884 Beta virt. eigenvalues -- 5.11183 5.13490 5.15175 5.17264 5.19116 Beta virt. eigenvalues -- 5.22089 5.26063 5.29762 5.31365 5.36383 Beta virt. eigenvalues -- 5.44430 5.49189 5.49879 5.60059 5.65345 Beta virt. eigenvalues -- 5.71655 5.79561 5.80614 5.87901 5.92604 Beta virt. eigenvalues -- 6.08654 6.09647 6.19773 6.24453 6.27791 Beta virt. eigenvalues -- 6.30728 6.34630 6.37761 6.39161 6.48357 Beta virt. eigenvalues -- 6.50543 6.52146 6.53275 6.55305 6.57106 Beta virt. eigenvalues -- 6.60362 6.61306 6.67641 6.71809 6.78342 Beta virt. eigenvalues -- 6.84186 6.86017 6.86436 6.88836 6.89849 Beta virt. eigenvalues -- 6.93513 6.95399 6.97047 6.98351 6.99802 Beta virt. eigenvalues -- 7.01148 7.02167 7.05133 7.09267 7.10860 Beta virt. eigenvalues -- 7.13747 7.17204 7.20596 7.24005 7.25121 Beta virt. eigenvalues -- 7.29131 7.36002 7.36508 7.40381 7.47829 Beta virt. eigenvalues -- 7.48732 7.59605 7.68543 7.78854 7.86438 Beta virt. eigenvalues -- 8.14548 8.17118 8.37875 14.56163 14.84114 Beta virt. eigenvalues -- 15.07207 15.48112 16.11162 17.27654 18.06833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169491 0.391964 -0.156546 -0.048608 -0.032266 0.113017 2 H 0.391964 0.395256 -0.117896 -0.011141 -0.018133 0.029935 3 C -0.156546 -0.117896 5.716665 0.461544 0.494983 -0.400774 4 H -0.048608 -0.011141 0.461544 0.398675 0.030942 -0.094911 5 H -0.032266 -0.018133 0.494983 0.030942 0.404091 -0.144050 6 C 0.113017 0.029935 -0.400774 -0.094911 -0.144050 6.422526 7 O 0.008263 0.001017 -0.034091 -0.002730 0.010340 0.146749 8 O -0.099845 0.018262 0.064352 -0.004857 -0.018237 0.014174 9 O -0.001003 -0.014862 0.013081 0.007178 -0.000207 -0.019866 10 H -0.014712 -0.001581 0.000537 0.000654 -0.000240 0.001623 11 O 0.009706 -0.026154 0.048855 -0.005549 -0.002976 -0.007458 12 H 0.030467 -0.009941 -0.001206 -0.000490 0.001598 -0.004146 7 8 9 10 11 12 1 C 0.008263 -0.099845 -0.001003 -0.014712 0.009706 0.030467 2 H 0.001017 0.018262 -0.014862 -0.001581 -0.026154 -0.009941 3 C -0.034091 0.064352 0.013081 0.000537 0.048855 -0.001206 4 H -0.002730 -0.004857 0.007178 0.000654 -0.005549 -0.000490 5 H 0.010340 -0.018237 -0.000207 -0.000240 -0.002976 0.001598 6 C 0.146749 0.014174 -0.019866 0.001623 -0.007458 -0.004146 7 O 8.345667 0.003597 -0.006310 0.003661 -0.010164 0.002704 8 O 0.003597 8.646726 -0.250267 0.053012 -0.033612 0.006171 9 O -0.006310 -0.250267 8.396626 0.183983 0.000710 0.002291 10 H 0.003661 0.053012 0.183983 0.541357 0.029063 0.000886 11 O -0.010164 -0.033612 0.000710 0.029063 8.323588 0.160634 12 H 0.002704 0.006171 0.002291 0.000886 0.160634 0.737083 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.090311 0.007917 -0.060420 -0.009926 -0.021432 0.045114 2 H 0.007917 0.005828 -0.005632 -0.004319 -0.007235 0.007016 3 C -0.060420 -0.005632 0.271614 0.024589 0.046619 -0.265573 4 H -0.009926 -0.004319 0.024589 -0.002478 0.008449 -0.030511 5 H -0.021432 -0.007235 0.046619 0.008449 0.025716 -0.074587 6 C 0.045114 0.007016 -0.265573 -0.030511 -0.074587 1.274866 7 O 0.008167 0.001568 0.019219 0.001890 0.004577 -0.245199 8 O 0.002193 0.000995 -0.004571 -0.000304 -0.000977 0.003088 9 O -0.005804 -0.001864 0.011144 0.000844 0.001792 -0.007921 10 H 0.003227 0.000723 -0.005911 -0.000411 -0.001116 0.005482 11 O -0.007221 -0.002028 0.013993 0.001368 0.001231 -0.006422 12 H 0.000983 0.001486 -0.004529 -0.000508 -0.000348 0.002613 7 8 9 10 11 12 1 C 0.008167 0.002193 -0.005804 0.003227 -0.007221 0.000983 2 H 0.001568 0.000995 -0.001864 0.000723 -0.002028 0.001486 3 C 0.019219 -0.004571 0.011144 -0.005911 0.013993 -0.004529 4 H 0.001890 -0.000304 0.000844 -0.000411 0.001368 -0.000508 5 H 0.004577 -0.000977 0.001792 -0.001116 0.001231 -0.000348 6 C -0.245199 0.003088 -0.007921 0.005482 -0.006422 0.002613 7 O 0.433574 0.000380 -0.001011 0.000240 -0.004785 0.000600 8 O 0.000380 0.001481 -0.001556 -0.000142 -0.000858 0.000272 9 O -0.001011 -0.001556 0.005858 0.000145 0.001460 -0.000313 10 H 0.000240 -0.000142 0.000145 -0.001107 -0.000813 0.000101 11 O -0.004785 -0.000858 0.001460 -0.000813 0.003780 0.000280 12 H 0.000600 0.000272 -0.000313 0.000101 0.000280 -0.000481 Mulliken charges and spin densities: 1 2 1 C 0.630071 0.053110 2 H 0.363274 0.004456 3 C -0.089503 0.040541 4 H 0.269293 -0.011318 5 H 0.274154 -0.017311 6 C -0.056819 0.707967 7 O -0.468701 0.219220 8 O -0.399477 0.000001 9 O -0.311353 0.002772 10 H 0.201758 0.000419 11 O -0.486645 -0.000014 12 H 0.073949 0.000157 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.993345 0.057566 3 C 0.453943 0.011912 6 C -0.056819 0.707967 7 O -0.468701 0.219220 8 O -0.399477 0.000001 9 O -0.109595 0.003191 11 O -0.412696 0.000143 APT charges: 1 1 C 0.815010 2 H -0.058677 3 C -0.018784 4 H 0.041409 5 H 0.043218 6 C 0.385509 7 O -0.461905 8 O -0.377773 9 O -0.258513 10 H 0.254731 11 O -0.630438 12 H 0.266213 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.756333 3 C 0.065843 6 C 0.385509 7 O -0.461905 8 O -0.377773 9 O -0.003782 11 O -0.364225 Electronic spatial extent (au): = 664.5310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9192 Y= -2.6385 Z= 0.3971 Tot= 3.2867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8737 YY= -39.2993 ZZ= -36.9967 XY= 2.6704 XZ= 4.6227 YZ= -2.7545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4838 YY= 1.0906 ZZ= 3.3932 XY= 2.6704 XZ= 4.6227 YZ= -2.7545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2691 YYY= -1.8493 ZZZ= -8.8501 XYY= -3.9417 XXY= -10.6535 XXZ= -5.8705 XZZ= -9.9494 YZZ= 0.3853 YYZ= -4.9783 XYZ= -1.7264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.3319 YYYY= -233.0424 ZZZZ= -155.2856 XXXY= 3.2873 XXXZ= 1.3354 YYYX= 7.2603 YYYZ= -5.4086 ZZZX= 3.4920 ZZZY= 4.9129 XXYY= -100.3826 XXZZ= -96.1780 YYZZ= -57.3055 XXYZ= 5.1224 YYXZ= 5.7907 ZZXY= 3.4124 N-N= 3.195335823894D+02 E-N=-1.621891660802D+03 KE= 4.158035563877D+02 Exact polarizability: 56.816 3.291 54.123 0.118 -3.076 54.922 Approx polarizability: 56.573 4.159 58.397 -3.456 -4.278 62.489 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02043 22.96770 8.19545 7.66120 2 H(1) 0.00301 13.43984 4.79567 4.48305 3 C(13) 0.13020 146.36930 52.22820 48.82354 4 H(1) -0.00217 -9.71459 -3.46641 -3.24044 5 H(1) -0.00057 -2.56444 -0.91506 -0.85541 6 C(13) 0.29730 334.21858 119.25750 111.48332 7 O(17) 0.05285 -32.03585 -11.43119 -10.68601 8 O(17) 0.00555 -3.36418 -1.20042 -1.12217 9 O(17) 0.00062 -0.37703 -0.13453 -0.12576 10 H(1) -0.00014 -0.62302 -0.22231 -0.20782 11 O(17) 0.00037 -0.22294 -0.07955 -0.07437 12 H(1) 0.00026 1.14568 0.40881 0.38216 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.046004 -0.031934 -0.014070 2 Atom 0.004227 -0.001414 -0.002812 3 Atom 0.066932 -0.018110 -0.048822 4 Atom -0.007673 0.019133 -0.011461 5 Atom 0.001173 -0.015987 0.014813 6 Atom 0.168649 -0.285508 0.116859 7 Atom 0.703148 -0.558621 -0.144527 8 Atom -0.005016 -0.008898 0.013914 9 Atom 0.001739 0.009040 -0.010779 10 Atom 0.003845 -0.002476 -0.001369 11 Atom 0.011236 -0.006081 -0.005155 12 Atom 0.001460 -0.001817 0.000358 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010570 0.037141 0.004963 2 Atom 0.005102 -0.000266 -0.003196 3 Atom 0.112752 -0.091404 -0.056935 4 Atom 0.007535 -0.002505 -0.014504 5 Atom 0.002396 -0.019443 0.001613 6 Atom 0.128511 0.484223 0.138302 7 Atom 0.540509 0.846357 0.287070 8 Atom -0.006015 -0.001494 -0.008377 9 Atom 0.006434 0.005010 0.005904 10 Atom -0.004370 0.002725 -0.002581 11 Atom 0.009862 -0.000912 -0.000564 12 Atom 0.002241 0.002935 0.001517 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0333 -4.474 -1.597 -1.492 -0.1282 0.9917 -0.0083 1 C(13) Bbb -0.0318 -4.267 -1.522 -1.423 -0.4251 -0.0474 0.9039 Bcc 0.0651 8.741 3.119 2.916 0.8960 0.1194 0.4276 Baa -0.0064 -3.441 -1.228 -1.148 -0.3294 0.7209 0.6097 2 H(1) Bbb -0.0011 -0.607 -0.216 -0.202 0.4588 -0.4422 0.7707 Bcc 0.0076 4.047 1.444 1.350 0.8252 0.5336 -0.1851 Baa -0.1011 -13.572 -4.843 -4.527 0.6295 -0.3968 0.6681 3 C(13) Bbb -0.0917 -12.302 -4.390 -4.104 -0.1817 0.7608 0.6231 Bcc 0.1928 25.874 9.232 8.631 0.7554 0.5136 -0.4068 Baa -0.0173 -9.214 -3.288 -3.074 -0.0571 0.3797 0.9233 4 H(1) Bbb -0.0095 -5.054 -1.803 -1.686 0.9728 -0.1868 0.1369 Bcc 0.0267 14.268 5.091 4.759 0.2245 0.9061 -0.3587 Baa -0.0176 -9.414 -3.359 -3.140 -0.4068 0.8674 -0.2868 5 H(1) Bbb -0.0110 -5.844 -2.085 -1.950 0.7071 0.4977 0.5024 Bcc 0.0286 15.258 5.445 5.090 -0.5784 -0.0016 0.8157 Baa -0.3477 -46.659 -16.649 -15.564 -0.5634 -0.4192 0.7120 6 C(13) Bbb -0.3173 -42.581 -15.194 -14.203 -0.4220 0.8868 0.1882 Bcc 0.6650 89.240 31.843 29.767 0.7103 0.1945 0.6765 Baa -0.7627 55.192 19.694 18.410 -0.4264 0.8881 0.1714 7 O(17) Bbb -0.6522 47.191 16.839 15.741 -0.3909 -0.3518 0.8506 Bcc 1.4149 -102.383 -36.533 -34.151 0.8157 0.2957 0.4971 Baa -0.0153 1.110 0.396 0.370 0.5137 0.8175 0.2603 8 O(17) Bbb -0.0013 0.096 0.034 0.032 0.8577 -0.4815 -0.1806 Bcc 0.0167 -1.206 -0.430 -0.402 0.0223 -0.3160 0.9485 Baa -0.0132 0.954 0.340 0.318 -0.2409 -0.1835 0.9531 9 O(17) Bbb -0.0019 0.135 0.048 0.045 0.8307 -0.5468 0.1047 Bcc 0.0150 -1.089 -0.388 -0.363 0.5019 0.8169 0.2841 Baa -0.0051 -2.741 -0.978 -0.914 0.3121 0.8739 0.3728 10 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.4977 -0.1838 0.8476 Bcc 0.0075 4.027 1.437 1.343 0.8093 -0.4501 0.3775 Baa -0.0105 0.763 0.272 0.255 -0.4114 0.9111 0.0257 11 O(17) Bbb -0.0052 0.377 0.134 0.126 0.0569 -0.0025 0.9984 Bcc 0.0158 -1.140 -0.407 -0.380 0.9097 0.4122 -0.0508 Baa -0.0030 -1.577 -0.563 -0.526 -0.4431 0.8963 -0.0178 12 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 -0.5288 -0.2453 0.8125 Bcc 0.0050 2.649 0.945 0.884 0.7239 0.3695 0.5827 --------------------------------------------------------------------------------- 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 --- -12.6599 -7.4949 -0.0011 -0.0006 0.0007 7.4244 Low frequencies --- 69.8873 123.7855 127.1741 Diagonal vibrational polarizability: 47.0481157 52.5238872 21.7548822 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 -- 69.7380 123.7841 127.1740 Red. masses -- 7.2318 4.2727 6.8166 Frc consts -- 0.0207 0.0386 0.0650 IR Inten -- 5.3114 7.9081 1.2428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.02 -0.02 0.04 -0.04 -0.05 -0.03 2 1 0.07 -0.08 -0.06 -0.02 0.01 0.08 -0.12 0.08 0.06 3 6 0.01 0.05 -0.03 0.06 -0.16 -0.06 -0.04 -0.06 -0.04 4 1 0.25 0.07 -0.34 0.14 -0.20 -0.41 0.16 -0.05 -0.37 5 1 -0.11 -0.27 0.09 0.09 -0.49 0.10 -0.08 -0.36 0.09 6 6 -0.15 0.42 0.08 -0.02 0.10 0.09 -0.23 0.32 0.03 7 8 0.25 -0.39 -0.07 0.06 0.14 0.12 -0.13 0.06 -0.03 8 8 -0.04 -0.05 0.09 0.06 0.03 0.14 0.10 0.05 -0.16 9 8 -0.10 -0.02 0.05 0.05 -0.08 -0.27 0.30 0.01 0.19 10 1 -0.46 0.16 -0.04 -0.03 -0.37 -0.25 0.36 0.23 0.17 11 8 0.00 0.12 -0.07 -0.19 0.03 -0.01 -0.06 -0.27 0.04 12 1 0.00 0.04 -0.04 -0.25 0.09 0.07 -0.09 -0.11 0.01 4 5 6 A A A Frequencies -- 189.2487 267.3596 314.9452 Red. masses -- 5.6629 2.7363 1.3718 Frc consts -- 0.1195 0.1152 0.0802 IR Inten -- 13.4922 6.2788 69.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.06 0.04 0.00 0.01 -0.01 -0.03 2 1 0.00 0.08 0.15 -0.01 0.12 0.02 0.00 -0.03 -0.06 3 6 0.01 0.07 -0.12 0.07 -0.15 0.00 -0.03 0.03 0.02 4 1 -0.06 0.07 -0.01 0.07 -0.23 -0.33 -0.05 0.06 0.18 5 1 0.03 0.15 -0.16 0.14 -0.43 0.15 -0.10 0.16 -0.06 6 6 0.15 -0.05 -0.02 0.01 -0.03 0.04 -0.02 -0.01 0.01 7 8 0.34 0.12 0.07 -0.09 -0.04 0.02 -0.04 0.02 0.01 8 8 -0.07 0.00 -0.08 0.06 0.05 -0.03 0.03 0.01 0.05 9 8 -0.09 0.07 0.12 -0.14 0.19 -0.04 0.09 -0.06 -0.01 10 1 -0.46 0.47 0.00 -0.49 0.44 -0.14 -0.74 0.36 -0.22 11 8 -0.21 -0.23 0.01 0.08 -0.08 0.04 0.00 0.02 -0.04 12 1 -0.28 -0.25 0.14 0.08 -0.07 0.03 0.06 -0.39 0.08 7 8 9 A A A Frequencies -- 385.3591 402.3026 478.8587 Red. masses -- 3.3178 1.1623 4.6848 Frc consts -- 0.2903 0.1108 0.6329 IR Inten -- 22.4008 169.4663 6.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 -0.08 0.01 0.01 -0.03 0.04 0.10 0.07 2 1 0.19 -0.02 0.01 0.03 0.00 -0.03 0.18 0.03 0.17 3 6 0.07 0.08 0.07 0.01 0.01 -0.01 0.16 0.02 0.05 4 1 0.07 0.16 0.44 0.00 0.00 -0.02 0.10 -0.09 -0.36 5 1 -0.19 0.32 -0.11 -0.02 0.00 -0.01 0.29 -0.33 0.25 6 6 0.08 0.05 0.12 0.01 0.01 0.02 0.21 0.02 0.09 7 8 -0.13 -0.07 0.05 -0.01 -0.02 0.01 -0.11 -0.05 0.01 8 8 0.12 -0.06 0.00 0.02 0.01 0.03 -0.14 -0.05 -0.26 9 8 -0.05 0.07 -0.01 -0.03 0.05 0.01 0.05 -0.14 0.04 10 1 0.10 0.02 0.03 0.36 -0.20 0.11 -0.18 0.19 -0.05 11 8 -0.16 -0.07 -0.15 -0.02 0.01 -0.05 -0.12 0.16 0.03 12 1 -0.39 0.51 -0.05 0.07 -0.86 0.24 -0.16 -0.25 0.32 10 11 12 A A A Frequencies -- 623.5508 763.0644 841.7743 Red. masses -- 5.3911 4.3292 4.2854 Frc consts -- 1.2350 1.4852 1.7891 IR Inten -- 20.2465 11.9616 35.7693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 -0.13 0.16 0.14 0.02 0.06 0.15 0.00 2 1 0.08 0.07 -0.06 0.37 0.08 0.22 0.04 0.06 -0.18 3 6 -0.01 0.18 -0.17 -0.04 0.24 -0.19 0.00 0.05 0.38 4 1 -0.12 0.05 -0.56 -0.04 0.14 -0.61 0.03 -0.08 -0.25 5 1 0.01 -0.24 0.03 0.10 -0.18 0.04 0.27 -0.33 0.61 6 6 0.25 0.02 0.13 -0.26 -0.19 -0.01 -0.11 -0.07 -0.10 7 8 -0.12 -0.06 0.04 -0.01 -0.02 0.10 0.08 0.05 -0.05 8 8 -0.15 0.10 0.19 0.13 -0.10 -0.02 -0.05 0.04 0.03 9 8 0.04 -0.10 0.01 -0.03 -0.05 0.01 0.00 -0.05 0.01 10 1 -0.02 -0.27 0.03 0.01 0.02 0.01 -0.03 -0.09 0.01 11 8 0.11 -0.20 -0.05 -0.01 0.02 0.05 0.01 -0.11 -0.21 12 1 0.15 0.20 -0.34 -0.14 0.08 0.25 -0.20 0.06 0.07 13 14 15 A A A Frequencies -- 869.7118 911.4716 982.7193 Red. masses -- 3.9213 3.3228 3.1276 Frc consts -- 1.7475 1.6264 1.7796 IR Inten -- 6.2945 16.5283 10.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.01 0.10 0.27 -0.05 -0.20 -0.01 0.02 2 1 0.23 0.02 0.08 0.03 0.37 0.00 -0.48 0.18 -0.09 3 6 0.28 -0.10 -0.09 -0.08 -0.18 -0.02 0.15 0.06 0.00 4 1 0.23 0.01 0.52 -0.54 -0.26 0.33 0.38 0.15 0.04 5 1 0.28 0.43 -0.34 -0.26 0.19 -0.23 0.44 0.13 0.03 6 6 -0.23 -0.03 0.01 0.02 0.09 0.00 -0.04 -0.02 0.02 7 8 0.00 -0.03 0.08 0.02 0.01 -0.04 -0.02 -0.02 0.04 8 8 -0.22 0.12 0.01 0.10 0.04 -0.02 0.19 0.11 -0.05 9 8 0.04 -0.01 0.00 -0.10 -0.18 0.05 -0.13 -0.14 0.04 10 1 -0.01 -0.09 0.00 0.00 -0.08 0.06 0.00 0.05 0.04 11 8 0.03 -0.04 -0.04 0.01 -0.02 0.05 -0.01 0.00 -0.03 12 1 -0.03 0.02 0.03 -0.09 0.04 0.19 0.20 -0.09 -0.37 16 17 18 A A A Frequencies -- 1071.6737 1136.1514 1223.5710 Red. masses -- 4.4285 4.7250 1.0612 Frc consts -- 2.9966 3.5935 0.9361 IR Inten -- 44.8155 95.5966 16.7145 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.26 -0.05 -0.01 -0.06 0.43 0.00 0.01 0.01 2 1 0.15 -0.20 -0.07 0.15 -0.10 0.56 0.32 0.07 0.51 3 6 -0.08 0.04 0.00 -0.11 -0.02 -0.12 0.03 0.00 0.03 4 1 0.34 0.15 -0.14 -0.44 -0.11 0.00 0.00 -0.01 0.04 5 1 -0.51 -0.30 0.07 0.21 0.13 -0.12 -0.41 -0.16 0.02 6 6 0.02 -0.05 -0.02 0.04 0.04 0.02 -0.01 -0.02 -0.01 7 8 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 8 8 -0.02 0.32 -0.04 0.02 0.08 -0.04 0.00 0.01 -0.01 9 8 -0.09 -0.13 0.03 -0.02 -0.01 0.01 0.00 -0.01 0.00 10 1 0.05 0.00 0.05 -0.06 0.00 0.00 0.01 0.02 0.00 11 8 0.00 0.02 0.05 0.10 -0.03 -0.26 -0.03 0.01 -0.01 12 1 -0.17 0.08 0.34 -0.18 0.03 0.18 0.32 -0.13 -0.56 19 20 21 A A A Frequencies -- 1254.1492 1352.4381 1388.1700 Red. masses -- 1.2278 1.3948 1.2165 Frc consts -- 1.1378 1.5031 1.3812 IR Inten -- 47.2295 20.3366 31.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.06 0.03 0.03 -0.04 0.08 -0.07 -0.04 2 1 -0.19 0.20 0.01 0.39 -0.15 0.16 -0.47 0.72 0.41 3 6 -0.04 -0.04 -0.03 -0.16 -0.07 0.01 -0.03 0.01 0.01 4 1 0.76 0.28 0.11 0.45 0.14 -0.06 -0.03 -0.03 -0.14 5 1 -0.42 -0.11 -0.07 0.62 0.30 0.00 0.19 0.13 -0.01 6 6 0.02 -0.03 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 8 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.04 -0.02 0.01 9 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 10 1 -0.04 -0.05 0.00 0.04 0.05 0.00 -0.01 -0.06 0.01 11 8 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.02 -0.01 12 1 -0.10 0.03 0.17 0.11 -0.03 -0.21 0.02 -0.01 -0.03 22 23 24 A A A Frequencies -- 1416.6346 1432.5215 1441.5808 Red. masses -- 1.2714 1.0872 1.3536 Frc consts -- 1.5033 1.3146 1.6574 IR Inten -- 20.8758 42.2249 37.4453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 0.00 -0.01 -0.04 0.11 0.02 0.08 2 1 0.18 0.06 0.41 0.05 0.06 0.12 -0.27 0.04 -0.40 3 6 0.01 0.00 0.00 -0.03 0.02 -0.06 -0.03 0.02 -0.05 4 1 0.00 0.02 0.16 -0.06 0.14 0.60 -0.04 0.08 0.26 5 1 0.04 -0.13 0.08 0.29 -0.52 0.29 0.10 -0.24 0.11 6 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 0.03 9 8 -0.01 -0.03 -0.03 0.00 0.02 0.02 0.00 -0.03 -0.03 10 1 0.39 0.63 -0.05 -0.20 -0.33 0.03 0.34 0.55 -0.05 11 8 0.05 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.00 12 1 -0.19 0.08 0.36 -0.02 0.01 0.03 0.18 -0.09 -0.34 25 26 27 A A A Frequencies -- 1969.8303 3036.1424 3082.7154 Red. masses -- 12.3778 1.0845 1.0655 Frc consts -- 28.2977 5.8899 5.9658 IR Inten -- 137.6502 26.0394 1.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.05 -0.06 0.04 -0.01 -0.01 0.00 2 1 -0.06 0.01 -0.05 0.59 0.66 -0.44 0.07 0.08 -0.05 3 6 0.00 0.01 -0.03 0.00 0.01 -0.01 0.02 -0.05 0.05 4 1 0.08 -0.01 -0.10 0.03 -0.10 0.02 -0.30 0.82 -0.17 5 1 0.12 0.18 -0.07 -0.01 0.03 0.05 0.08 -0.20 -0.37 6 6 -0.15 -0.21 0.74 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.10 0.15 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3140.3400 3779.8129 3886.9335 Red. masses -- 1.0972 1.0681 1.0662 Frc consts -- 6.3751 8.9905 9.4905 IR Inten -- 0.5825 32.6301 53.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.14 0.39 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.17 0.38 0.80 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.06 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.17 -0.14 -0.97 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 -0.25 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 105.01878 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 488.84264 761.61297 882.94433 X 0.99936 0.02324 0.02727 Y -0.02093 0.99642 -0.08196 Z -0.02907 0.08134 0.99626 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17718 0.11372 0.09810 Rotational constants (GHZ): 3.69187 2.36963 2.04400 Zero-point vibrational energy 227073.5 (Joules/Mol) 54.27187 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.34 178.10 182.97 272.29 384.67 (Kelvin) 453.14 554.45 578.82 688.97 897.15 1097.88 1211.12 1251.32 1311.40 1413.91 1541.90 1634.67 1760.44 1804.44 1945.85 1997.26 2038.22 2061.08 2074.11 2834.14 4368.33 4435.33 4518.24 5438.30 5592.42 Zero-point correction= 0.086488 (Hartree/Particle) Thermal correction to Energy= 0.094373 Thermal correction to Enthalpy= 0.095317 Thermal correction to Gibbs Free Energy= 0.053463 Sum of electronic and zero-point Energies= -418.006906 Sum of electronic and thermal Energies= -417.999020 Sum of electronic and thermal Enthalpies= -417.998076 Sum of electronic and thermal Free Energies= -418.039931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.220 26.438 88.091 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.288 Vibrational 57.443 20.476 19.561 Vibration 1 0.598 1.969 4.161 Vibration 2 0.610 1.929 3.040 Vibration 3 0.611 1.926 2.988 Vibration 4 0.633 1.855 2.235 Vibration 5 0.672 1.733 1.613 Vibration 6 0.702 1.645 1.336 Vibration 7 0.754 1.501 1.018 Vibration 8 0.768 1.465 0.954 Vibration 9 0.835 1.297 0.713 Q Log10(Q) Ln(Q) Total Bot 0.256416D-24 -24.591055 -56.622996 Total V=0 0.155044D+16 15.190456 34.977318 Vib (Bot) 0.147671D-37 -37.830705 -87.108417 Vib (Bot) 1 0.295750D+01 0.470925 1.084344 Vib (Bot) 2 0.164945D+01 0.217339 0.500442 Vib (Bot) 3 0.160417D+01 0.205250 0.472604 Vib (Bot) 4 0.105784D+01 0.024420 0.056230 Vib (Bot) 5 0.723822D+00 -0.140368 -0.323210 Vib (Bot) 6 0.598666D+00 -0.222815 -0.513051 Vib (Bot) 7 0.467422D+00 -0.330291 -0.760524 Vib (Bot) 8 0.442293D+00 -0.354290 -0.815783 Vib (Bot) 9 0.349603D+00 -0.456425 -1.050958 Vib (V=0) 0.892906D+02 1.950806 4.491897 Vib (V=0) 1 0.349947D+01 0.544002 1.252611 Vib (V=0) 2 0.222357D+01 0.347050 0.799113 Vib (V=0) 3 0.218028D+01 0.338513 0.779455 Vib (V=0) 4 0.167005D+01 0.222731 0.512856 Vib (V=0) 5 0.137973D+01 0.139793 0.321885 Vib (V=0) 6 0.128000D+01 0.107210 0.246861 Vib (V=0) 7 0.118446D+01 0.073520 0.169285 Vib (V=0) 8 0.116755D+01 0.067275 0.154907 Vib (V=0) 9 0.111010D+01 0.045362 0.104450 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.205241D+06 5.312265 12.231942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000211 -0.000000285 0.000000028 2 1 -0.000000240 -0.000000602 -0.000000048 3 6 0.000000117 -0.000000426 -0.000000401 4 1 0.000000431 -0.000000507 -0.000000811 5 1 0.000000119 -0.000000867 -0.000000264 6 6 0.000000005 0.000000289 -0.000000217 7 8 0.000000910 0.000000608 -0.000000580 8 8 -0.000000621 0.000000150 0.000000827 9 8 -0.000000322 0.000000043 0.000000836 10 1 -0.000000269 0.000000808 0.000000431 11 8 0.000000093 0.000000375 0.000000024 12 1 -0.000000012 0.000000414 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000910 RMS 0.000000461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000445 RMS 0.000000123 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 --- 0.00058 0.00449 0.00723 0.00777 0.02309 Eigenvalues --- 0.03975 0.04331 0.05535 0.07198 0.09376 Eigenvalues --- 0.09736 0.11830 0.15430 0.17130 0.18931 Eigenvalues --- 0.19807 0.22015 0.22506 0.26810 0.29349 Eigenvalues --- 0.30481 0.32427 0.33936 0.34905 0.35650 Eigenvalues --- 0.40041 0.45899 0.51285 0.54416 1.00355 Angle between quadratic step and forces= 79.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002159 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 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R2 2.88563 0.00000 0.00000 0.00000 0.00000 2.88563 R3 2.65444 0.00000 0.00000 0.00000 0.00000 2.65444 R4 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 R5 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R6 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R7 2.85814 0.00000 0.00000 0.00000 0.00000 2.85814 R8 2.21764 0.00000 0.00000 0.00000 0.00000 2.21763 R9 2.68594 0.00000 0.00000 0.00000 0.00000 2.68594 R10 1.82589 0.00000 0.00000 0.00000 0.00000 1.82589 R11 1.81183 0.00000 0.00000 0.00000 0.00000 1.81183 A1 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A2 1.76736 0.00000 0.00000 0.00000 0.00000 1.76736 A3 1.94569 0.00000 0.00000 0.00000 0.00000 1.94569 A4 1.98538 0.00000 0.00000 0.00000 0.00000 1.98538 A5 1.90279 0.00000 0.00000 0.00000 0.00000 1.90278 A6 1.95784 0.00000 0.00000 0.00000 0.00000 1.95784 A7 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A8 1.90625 0.00000 0.00000 0.00000 0.00000 1.90626 A9 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A10 1.86350 0.00000 0.00000 0.00000 0.00000 1.86350 A11 1.82481 0.00000 0.00000 0.00000 0.00000 1.82481 A12 1.88172 0.00000 0.00000 -0.00001 -0.00001 1.88172 A13 2.30151 0.00000 0.00000 0.00001 0.00001 2.30151 A14 1.91798 0.00000 0.00000 0.00000 0.00000 1.91799 A15 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A16 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 D1 0.85484 0.00000 0.00000 -0.00003 -0.00003 0.85481 D2 -1.17353 0.00000 0.00000 -0.00003 -0.00003 -1.17355 D3 2.94039 0.00000 0.00000 -0.00002 -0.00002 2.94037 D4 2.81185 0.00000 0.00000 -0.00003 -0.00003 2.81182 D5 0.78348 0.00000 0.00000 -0.00002 -0.00002 0.78346 D6 -1.38578 0.00000 0.00000 -0.00002 -0.00002 -1.38580 D7 -1.27205 0.00000 0.00000 -0.00003 -0.00003 -1.27207 D8 2.98277 0.00000 0.00000 -0.00002 -0.00002 2.98275 D9 0.81351 0.00000 0.00000 -0.00002 -0.00002 0.81349 D10 2.91071 0.00000 0.00000 -0.00001 -0.00001 2.91071 D11 0.87387 0.00000 0.00000 -0.00001 -0.00001 0.87386 D12 -1.29605 0.00000 0.00000 -0.00001 -0.00001 -1.29605 D13 0.85545 0.00000 0.00000 0.00001 0.00001 0.85546 D14 2.95534 0.00000 0.00000 0.00000 0.00000 2.95534 D15 -1.11276 0.00000 0.00000 0.00001 0.00001 -1.11276 D16 -0.27625 0.00000 0.00000 0.00012 0.00012 -0.27613 D17 1.84722 0.00000 0.00000 0.00012 0.00012 1.84734 D18 -2.45741 0.00000 0.00000 0.00012 0.00012 -2.45729 D19 1.22348 0.00000 0.00000 -0.00003 -0.00003 1.22345 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 14 00:59:24 2016.