Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199148/Gau-1601044.inp" -scrdir="/scratch/webmo-1704971/199148/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1601045. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jan-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C7H6O3 salicylic acid --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 H 6 B9 7 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 O 1 B13 2 A12 3 D11 0 O 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 Variables: B1 1.468 B2 1.40397 B3 1.3806 B4 1.39909 B5 1.38193 B6 1.41418 B7 1.34299 B8 0.98467 B9 1.08252 B10 1.08387 B11 1.08231 B12 1.08146 B13 1.2265 B14 1.34033 B15 1.4396 A1 121.9536 A2 121.00142 A3 119.3081 A4 120.91903 A5 119.17648 A6 122.7763 A7 107.36218 A8 118.21174 A9 119.79694 A10 120.39959 A11 120.4268 A12 123.90523 A13 114.27447 A14 115.99424 D1 180. D2 0. D3 0. D4 0. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.468 estimate D2E/DX2 ! ! R2 R(1,14) 1.2265 estimate D2E/DX2 ! ! R3 R(1,15) 1.3403 estimate D2E/DX2 ! ! R4 R(2,3) 1.404 estimate D2E/DX2 ! ! R5 R(2,7) 1.4142 estimate D2E/DX2 ! ! R6 R(3,4) 1.3806 estimate D2E/DX2 ! ! R7 R(3,13) 1.0815 estimate D2E/DX2 ! ! R8 R(4,5) 1.3991 estimate D2E/DX2 ! ! R9 R(4,12) 1.0823 estimate D2E/DX2 ! ! R10 R(5,6) 1.3819 estimate D2E/DX2 ! ! R11 R(5,11) 1.0839 estimate D2E/DX2 ! ! R12 R(6,7) 1.3991 estimate D2E/DX2 ! ! R13 R(6,10) 1.0825 estimate D2E/DX2 ! ! R14 R(7,8) 1.343 estimate D2E/DX2 ! ! R15 R(8,9) 0.9847 estimate D2E/DX2 ! ! R16 R(15,16) 1.4396 estimate D2E/DX2 ! ! A1 A(2,1,14) 123.9052 estimate D2E/DX2 ! ! A2 A(2,1,15) 114.2745 estimate D2E/DX2 ! ! A3 A(14,1,15) 121.8203 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9536 estimate D2E/DX2 ! ! A5 A(1,2,7) 118.8699 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.1765 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.0014 estimate D2E/DX2 ! ! A8 A(2,3,13) 118.5718 estimate D2E/DX2 ! ! A9 A(4,3,13) 120.4268 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3081 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.2923 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.3996 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.919 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7969 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.284 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.2152 estimate D2E/DX2 ! ! A17 A(5,6,10) 121.573 estimate D2E/DX2 ! ! A18 A(7,6,10) 118.2117 estimate D2E/DX2 ! ! A19 A(2,7,6) 119.3797 estimate D2E/DX2 ! ! A20 A(2,7,8) 122.7763 estimate D2E/DX2 ! ! A21 A(6,7,8) 117.844 estimate D2E/DX2 ! ! A22 A(7,8,9) 107.3622 estimate D2E/DX2 ! ! A23 A(1,15,16) 115.9942 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D6 D(14,1,15,16) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D21 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(12,4,5,11) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,10) 180.0 estimate D2E/DX2 ! ! D25 D(11,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(11,5,6,10) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(10,6,7,2) 180.0 estimate D2E/DX2 ! ! D30 D(10,6,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(2,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.467998 3 6 0 1.191238 0.000000 2.211026 4 6 0 1.168296 0.000000 3.591435 5 6 0 -0.062924 0.000000 4.255929 6 6 0 -1.250872 0.000000 3.549874 7 6 0 -1.238423 0.000000 2.150796 8 8 0 -2.420297 0.000000 1.512991 9 1 0 -2.232554 0.000000 0.546382 10 1 0 -2.209312 0.000000 4.053107 11 1 0 -0.090181 0.000000 5.339459 12 1 0 2.093625 0.000000 4.152817 13 1 0 2.132730 0.000000 1.678906 14 8 0 -1.017948 0.000000 -0.684167 15 8 0 1.221827 0.000000 -0.551021 16 1 0 1.265031 0.000000 -1.989970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467998 0.000000 3 C 2.511510 1.403972 0.000000 4 C 3.776681 2.423612 1.380599 0.000000 5 C 4.256394 2.788640 2.398864 1.399090 0.000000 6 C 3.763813 2.428762 2.785034 2.419525 1.381932 7 C 2.481857 1.414179 2.430407 2.804948 2.411095 8 O 2.854291 2.420715 3.678374 4.147038 3.616755 9 H 2.298441 2.415300 3.807019 4.564879 4.297445 10 H 4.616138 3.400565 3.867428 3.409013 2.155950 11 H 5.340221 3.872511 3.380699 2.153916 1.083873 12 H 4.650715 3.404631 2.141227 1.082305 2.159012 13 H 2.714270 2.143133 1.081461 2.141938 3.385549 14 O 1.226500 2.380763 3.641792 4.802128 5.031562 15 O 1.340331 2.359937 2.762216 4.142802 4.975676 16 H 2.358026 3.682099 4.201644 5.582243 6.385508 6 7 8 9 10 6 C 0.000000 7 C 1.399133 0.000000 8 O 2.348711 1.342990 0.000000 9 H 3.159852 1.887444 0.984673 0.000000 10 H 1.082520 2.135746 2.548863 3.506802 0.000000 11 H 2.133031 3.389105 4.480100 5.250081 2.478995 12 H 3.398411 3.887239 5.229165 5.632246 4.304092 13 H 3.866430 3.404020 4.556049 4.509802 4.948753 14 O 4.240443 2.843524 2.606547 1.729022 4.884784 15 O 4.788693 3.654127 4.186312 3.624506 5.742013 16 H 6.084377 4.838722 5.084523 4.320437 6.970641 11 12 13 14 15 11 H 0.000000 12 H 2.485383 0.000000 13 H 4.282637 2.474220 0.000000 14 O 6.094656 5.751374 3.938386 0.000000 15 O 6.034826 4.783944 2.408800 2.243729 0.000000 16 H 7.453666 6.198419 3.770087 2.630040 1.439598 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167376 1.203210 0.000000 2 6 0 -0.000000 0.313124 0.000000 3 6 0 1.313146 0.809899 0.000000 4 6 0 2.396959 -0.045323 0.000000 5 6 0 2.178855 -1.427308 0.000000 6 6 0 0.897105 -1.943885 0.000000 7 6 0 -0.207916 -1.085688 0.000000 8 8 0 -1.431710 -1.638815 0.000000 9 1 0 -2.086540 -0.903438 0.000000 10 1 0 0.716157 -3.011175 0.000000 11 1 0 3.023969 -2.105956 0.000000 12 1 0 3.404430 0.350134 0.000000 13 1 0 1.460847 1.881227 0.000000 14 8 0 -2.328645 0.808550 0.000000 15 8 0 -0.864731 2.508925 0.000000 16 1 0 -1.982811 3.415754 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3464350 1.2167244 0.8012453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 501.1354415209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.39D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 orbital symmetries: 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') (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') The electronic state of the initial guess is 1-A'. 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(RB3LYP) = -496.134375223 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20087 -19.15184 -19.13166 -10.32429 -10.25689 Alpha occ. eigenvalues -- -10.20246 -10.19386 -10.19382 -10.18155 -10.18060 Alpha occ. eigenvalues -- -1.10744 -1.06994 -1.01566 -0.87239 -0.78276 Alpha occ. eigenvalues -- -0.75759 -0.66700 -0.62135 -0.60484 -0.54238 Alpha occ. eigenvalues -- -0.53167 -0.49955 -0.48435 -0.47022 -0.46826 Alpha occ. eigenvalues -- -0.44898 -0.41817 -0.40463 -0.39941 -0.38326 Alpha occ. eigenvalues -- -0.36167 -0.35383 -0.33625 -0.29997 -0.27728 Alpha occ. eigenvalues -- -0.24149 Alpha virt. eigenvalues -- -0.11775 -0.06502 -0.01482 0.00449 0.02229 Alpha virt. eigenvalues -- 0.02521 0.03299 0.04475 0.04707 0.05443 Alpha virt. eigenvalues -- 0.06088 0.07461 0.07707 0.08594 0.08987 Alpha virt. eigenvalues -- 0.09885 0.12086 0.12592 0.13123 0.13343 Alpha virt. eigenvalues -- 0.14137 0.14185 0.16014 0.16613 0.16700 Alpha virt. eigenvalues -- 0.16934 0.18005 0.18853 0.19053 0.20086 Alpha virt. eigenvalues -- 0.20249 0.20727 0.21903 0.22227 0.22730 Alpha virt. eigenvalues -- 0.23112 0.23991 0.24878 0.25017 0.25563 Alpha virt. eigenvalues -- 0.26614 0.26760 0.27862 0.27867 0.29428 Alpha virt. eigenvalues -- 0.30191 0.30950 0.31428 0.32531 0.33115 Alpha virt. eigenvalues -- 0.34269 0.36093 0.36940 0.38305 0.39545 Alpha virt. eigenvalues -- 0.42479 0.45220 0.45862 0.46407 0.47272 Alpha virt. eigenvalues -- 0.50311 0.50906 0.51405 0.52142 0.52628 Alpha virt. eigenvalues -- 0.53205 0.55946 0.56486 0.57694 0.57824 Alpha virt. eigenvalues -- 0.59585 0.59689 0.62000 0.62150 0.62601 Alpha virt. eigenvalues -- 0.63679 0.64718 0.66732 0.68204 0.69182 Alpha virt. eigenvalues -- 0.70676 0.71523 0.71930 0.73050 0.75597 Alpha virt. eigenvalues -- 0.77212 0.78101 0.78993 0.79839 0.79974 Alpha virt. eigenvalues -- 0.82228 0.83196 0.83293 0.85377 0.86587 Alpha virt. eigenvalues -- 0.88634 0.92266 0.95425 0.97076 0.98146 Alpha virt. eigenvalues -- 0.98304 1.01818 1.02681 1.03471 1.05075 Alpha virt. eigenvalues -- 1.06880 1.09510 1.11440 1.13105 1.13414 Alpha virt. eigenvalues -- 1.14783 1.16314 1.17008 1.18223 1.19592 Alpha virt. eigenvalues -- 1.21589 1.24236 1.24484 1.26352 1.28057 Alpha virt. eigenvalues -- 1.28725 1.31248 1.31976 1.33695 1.34229 Alpha virt. eigenvalues -- 1.35183 1.36901 1.39033 1.44279 1.47370 Alpha virt. eigenvalues -- 1.49101 1.50788 1.52949 1.54023 1.54790 Alpha virt. eigenvalues -- 1.56639 1.59119 1.60225 1.61967 1.64700 Alpha virt. eigenvalues -- 1.65679 1.67985 1.70013 1.70669 1.78538 Alpha virt. eigenvalues -- 1.79557 1.81237 1.85902 1.89032 1.89180 Alpha virt. eigenvalues -- 1.93420 1.99617 2.02216 2.07646 2.08622 Alpha virt. eigenvalues -- 2.12315 2.19415 2.22007 2.24254 2.27703 Alpha virt. eigenvalues -- 2.31253 2.34807 2.39579 2.40286 2.47362 Alpha virt. eigenvalues -- 2.53370 2.59281 2.62477 2.63221 2.64891 Alpha virt. eigenvalues -- 2.67526 2.68388 2.69795 2.74021 2.75596 Alpha virt. eigenvalues -- 2.76274 2.76473 2.77433 2.81153 2.82963 Alpha virt. eigenvalues -- 2.84262 2.88746 2.90822 2.93324 3.02663 Alpha virt. eigenvalues -- 3.07229 3.07329 3.10210 3.12340 3.12413 Alpha virt. eigenvalues -- 3.16441 3.22110 3.24829 3.26714 3.27167 Alpha virt. eigenvalues -- 3.29722 3.30785 3.33115 3.34486 3.38408 Alpha virt. eigenvalues -- 3.40338 3.42475 3.44211 3.45441 3.50046 Alpha virt. eigenvalues -- 3.51154 3.53522 3.56337 3.56370 3.58460 Alpha virt. eigenvalues -- 3.60751 3.60960 3.60971 3.66714 3.68362 Alpha virt. eigenvalues -- 3.70862 3.73983 3.76588 3.76592 3.78918 Alpha virt. eigenvalues -- 3.85225 3.85724 3.91405 3.93475 3.94612 Alpha virt. eigenvalues -- 3.99486 4.03096 4.05564 4.11173 4.17089 Alpha virt. eigenvalues -- 4.43195 4.55464 4.62869 4.77997 4.84841 Alpha virt. eigenvalues -- 4.95828 5.01665 5.03925 5.22321 5.25650 Alpha virt. eigenvalues -- 5.31018 5.59427 5.72955 5.96990 6.10073 Alpha virt. eigenvalues -- 6.71507 6.77044 6.85482 6.94713 6.95296 Alpha virt. eigenvalues -- 6.97028 6.99549 7.05899 7.06108 7.12136 Alpha virt. eigenvalues -- 7.24813 7.29581 7.32527 7.34917 7.43785 Alpha virt. eigenvalues -- 23.68328 23.95219 24.00875 24.07141 24.13427 Alpha virt. eigenvalues -- 24.16347 24.17621 49.90199 50.01075 50.07550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315339 -0.141689 -0.016768 -0.270938 -0.041714 -0.066299 2 C -0.141689 6.849400 -0.493955 0.366472 -0.621827 -0.045943 3 C -0.016768 -0.493955 9.293637 -1.579540 0.331568 -0.875821 4 C -0.270938 0.366472 -1.579540 6.677539 0.293991 0.441586 5 C -0.041714 -0.621827 0.331568 0.293991 5.366662 0.195672 6 C -0.066299 -0.045943 -0.875821 0.441586 0.195672 7.197572 7 C -0.005134 -0.682492 -0.354131 -0.207512 0.313768 -1.248708 8 O -0.001325 -0.081531 -0.028488 -0.012962 -0.013120 -0.353634 9 H -0.032487 -0.040875 -0.015159 -0.000157 0.001607 0.117440 10 H -0.000268 0.027792 -0.008325 0.023698 -0.090294 0.499039 11 H 0.000188 0.002018 0.012445 -0.054181 0.422689 -0.060715 12 H 0.004618 0.036209 -0.062676 0.427310 -0.078286 0.029179 13 H 0.002476 -0.087148 0.469231 -0.056910 0.028572 -0.006379 14 O 0.369491 -0.012093 -0.035094 0.013450 -0.003359 0.081943 15 O 0.267587 0.151516 -0.239746 0.039517 -0.002944 0.000166 16 H 0.064373 -0.077889 -0.009280 -0.006190 -0.000585 0.003890 7 8 9 10 11 12 1 C -0.005134 -0.001325 -0.032487 -0.000268 0.000188 0.004618 2 C -0.682492 -0.081531 -0.040875 0.027792 0.002018 0.036209 3 C -0.354131 -0.028488 -0.015159 -0.008325 0.012445 -0.062676 4 C -0.207512 -0.012962 -0.000157 0.023698 -0.054181 0.427310 5 C 0.313768 -0.013120 0.001607 -0.090294 0.422689 -0.078286 6 C -1.248708 -0.353634 0.117440 0.499039 -0.060715 0.029179 7 C 8.344668 0.535956 -0.050687 -0.105744 0.013518 -0.015898 8 O 0.535956 8.213253 0.263450 0.001679 -0.000584 0.000196 9 H -0.050687 0.263450 0.335623 0.000523 0.000028 -0.000004 10 H -0.105744 0.001679 0.000523 0.556578 -0.006249 -0.000356 11 H 0.013518 -0.000584 0.000028 -0.006249 0.584896 -0.005148 12 H -0.015898 0.000196 -0.000004 -0.000356 -0.005148 0.583799 13 H -0.015646 -0.000294 -0.000035 0.000085 -0.000426 -0.005424 14 O -0.122117 -0.015812 0.050240 -0.000013 -0.000003 0.000009 15 O 0.037889 -0.001275 0.003142 0.000036 -0.000003 -0.000008 16 H 0.012951 -0.000559 0.000696 -0.000001 0.000000 -0.000001 13 14 15 16 1 C 0.002476 0.369491 0.267587 0.064373 2 C -0.087148 -0.012093 0.151516 -0.077889 3 C 0.469231 -0.035094 -0.239746 -0.009280 4 C -0.056910 0.013450 0.039517 -0.006190 5 C 0.028572 -0.003359 -0.002944 -0.000585 6 C -0.006379 0.081943 0.000166 0.003890 7 C -0.015646 -0.122117 0.037889 0.012951 8 O -0.000294 -0.015812 -0.001275 -0.000559 9 H -0.000035 0.050240 0.003142 0.000696 10 H 0.000085 -0.000013 0.000036 -0.000001 11 H -0.000426 -0.000003 -0.000003 0.000000 12 H -0.005424 0.000009 -0.000008 -0.000001 13 H 0.550766 -0.000330 0.006538 -0.000316 14 O -0.000330 8.322668 -0.081990 0.021832 15 O 0.006538 -0.081990 8.103643 0.180073 16 H -0.000316 0.021832 0.180073 0.474261 Mulliken charges: 1 1 C 0.552549 2 C 0.852036 3 C -0.387900 4 C -0.095172 5 C -0.102399 6 C 0.091012 7 C -0.450682 8 O -0.504950 9 H 0.366655 10 H 0.101820 11 H 0.091529 12 H 0.086479 13 H 0.115239 14 O -0.588822 15 O -0.464139 16 H 0.336745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.552549 2 C 0.852036 3 C -0.272661 4 C -0.008693 5 C -0.010870 6 C 0.192832 7 C -0.450682 8 O -0.138295 14 O -0.588822 15 O -0.127394 Electronic spatial extent (au): = 1356.4336 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3296 Y= 2.1882 Z= 0.0000 Tot= 2.5604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8887 YY= -47.5388 ZZ= -60.5620 XY= -8.5060 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5589 YY= 6.7910 ZZ= -6.2321 XY= -8.5060 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3753 YYY= 45.0211 ZZZ= 0.0000 XYY= -22.7576 XXY= 13.4119 XXZ= 0.0000 XZZ= -11.0539 YZZ= 3.8952 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.8086 YYYY= -603.5978 ZZZZ= -65.1974 XXXY= 99.0548 XXXZ= 0.0000 YYYX= -14.6548 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -207.8632 XXZZ= -176.2224 YYZZ= -152.0135 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.3131 N-N= 5.011354415209D+02 E-N=-2.163291606616D+03 KE= 4.939797157783D+02 Symmetry A' KE= 4.745095326119D+02 Symmetry A" KE= 1.947018316640D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805310 -0.000000000 -0.025942829 2 6 0.003300529 -0.000000000 0.002508888 3 6 0.000722194 -0.000000000 0.000557165 4 6 -0.000044007 -0.000000000 -0.000154873 5 6 -0.000072841 -0.000000000 -0.000073912 6 6 0.000614105 -0.000000000 0.000118515 7 6 -0.002509580 -0.000000000 -0.001826102 8 8 0.000852217 -0.000000000 0.001223043 9 1 0.000291848 -0.000000000 -0.000770497 10 1 -0.000006160 -0.000000000 -0.000168517 11 1 0.000001009 -0.000000000 -0.000008647 12 1 -0.000021788 -0.000000000 -0.000042931 13 1 -0.000031193 -0.000000000 0.000091191 14 8 -0.002982590 -0.000000000 0.002641928 15 8 0.018007179 -0.000000000 -0.088812104 16 1 -0.017315613 -0.000000000 0.110659683 ------------------------------------------------------------------- Cartesian Forces: Max 0.110659683 RMS 0.021153122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111129431 RMS 0.014029738 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01189 0.01606 0.01741 0.01978 0.02080 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.13051 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22482 0.24475 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.35530 0.35692 0.35717 Eigenvalues --- 0.35818 0.35981 0.40950 0.42204 0.44555 Eigenvalues --- 0.45528 0.47642 0.48496 0.50488 0.56540 Eigenvalues --- 0.57131 0.92560 RFO step: Lambda=-6.87470092D-02 EMin= 1.18926669D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.03486103 RMS(Int)= 0.01135146 Iteration 2 RMS(Cart)= 0.01085744 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.73D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77412 0.00145 0.00000 0.00175 0.00175 2.77586 R2 2.31775 0.00100 0.00000 0.00052 0.00052 2.31827 R3 2.53286 -0.00835 0.00000 -0.00671 -0.00671 2.52614 R4 2.65312 0.00058 0.00000 0.00059 0.00059 2.65371 R5 2.67241 -0.00011 0.00000 -0.00011 -0.00011 2.67230 R6 2.60895 -0.00028 0.00000 -0.00025 -0.00025 2.60871 R7 2.04367 -0.00007 0.00000 -0.00009 -0.00009 2.04358 R8 2.64390 0.00011 0.00000 0.00010 0.00010 2.64400 R9 2.04526 -0.00004 0.00000 -0.00005 -0.00005 2.04521 R10 2.61147 0.00009 0.00000 0.00006 0.00006 2.61154 R11 2.04822 -0.00001 0.00000 -0.00001 -0.00001 2.04821 R12 2.64398 -0.00005 0.00000 -0.00006 -0.00006 2.64391 R13 2.04567 -0.00007 0.00000 -0.00009 -0.00009 2.04558 R14 2.53788 -0.00122 0.00000 -0.00099 -0.00099 2.53689 R15 1.86076 0.00081 0.00000 0.00073 0.00073 1.86149 R16 2.72045 -0.11113 0.00000 -0.28698 -0.28698 2.43347 A1 2.16255 -0.00159 0.00000 -0.00256 -0.00256 2.15999 A2 1.99447 -0.00576 0.00000 -0.00930 -0.00930 1.98516 A3 2.12617 0.00735 0.00000 0.01187 0.01187 2.13803 A4 2.12849 0.00180 0.00000 0.00289 0.00289 2.13138 A5 2.07467 -0.00261 0.00000 -0.00424 -0.00424 2.07043 A6 2.08002 0.00081 0.00000 0.00135 0.00135 2.08137 A7 2.11187 -0.00050 0.00000 -0.00083 -0.00082 2.11105 A8 2.06947 0.00031 0.00000 0.00056 0.00056 2.07003 A9 2.10184 0.00018 0.00000 0.00027 0.00027 2.10211 A10 2.08232 -0.00005 0.00000 -0.00007 -0.00007 2.08225 A11 2.09950 -0.00000 0.00000 -0.00002 -0.00002 2.09947 A12 2.10137 0.00005 0.00000 0.00009 0.00009 2.10146 A13 2.11044 0.00021 0.00000 0.00034 0.00034 2.11077 A14 2.09085 -0.00011 0.00000 -0.00017 -0.00017 2.09068 A15 2.08190 -0.00011 0.00000 -0.00017 -0.00017 2.08173 A16 2.09815 0.00023 0.00000 0.00036 0.00036 2.09851 A17 2.12185 0.00004 0.00000 0.00017 0.00017 2.12202 A18 2.06318 -0.00027 0.00000 -0.00053 -0.00053 2.06266 A19 2.08357 -0.00071 0.00000 -0.00115 -0.00115 2.08242 A20 2.14285 0.00004 0.00000 0.00007 0.00007 2.14292 A21 2.05677 0.00067 0.00000 0.00108 0.00108 2.05785 A22 1.87382 -0.00026 0.00000 -0.00058 -0.00058 1.87324 A23 2.02448 -0.03805 0.00000 -0.08560 -0.08560 1.93889 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.111129 0.000450 NO RMS Force 0.014030 0.000300 NO Maximum Displacement 0.290410 0.001800 NO RMS Displacement 0.042134 0.001200 NO Predicted change in Energy=-2.936722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008107 0.000000 -0.010764 2 6 0 0.009331 0.000000 1.458157 3 6 0 1.199304 0.000000 2.203799 4 6 0 1.172386 0.000000 3.584006 5 6 0 -0.060837 0.000000 4.244890 6 6 0 -1.246966 0.000000 3.535717 7 6 0 -1.231360 0.000000 2.136705 8 8 0 -2.410638 0.000000 1.495209 9 1 0 -2.219031 0.000000 0.528965 10 1 0 -2.206761 0.000000 4.036258 11 1 0 -0.091105 0.000000 5.328335 12 1 0 2.096085 0.000000 4.148016 13 1 0 2.142145 0.000000 1.674167 14 8 0 -1.012388 0.000000 -0.691622 15 8 0 1.231305 0.000000 -0.549985 16 1 0 1.170661 0.000000 -1.836292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468922 0.000000 3 C 2.514606 1.404285 0.000000 4 C 3.778613 2.423206 1.380469 0.000000 5 C 4.256213 2.787617 2.398751 1.399145 0.000000 6 C 3.762012 2.427867 2.785362 2.419833 1.381966 7 C 2.479496 1.414122 2.431590 2.805829 2.411342 8 O 2.849260 2.420253 3.678828 4.147425 3.616948 9 H 2.291604 2.414331 3.806584 4.564535 4.297197 10 H 4.613462 3.399658 3.867711 3.409277 2.156043 11 H 5.340022 3.871481 3.380515 2.153855 1.083868 12 H 4.653505 3.404392 2.141073 1.082279 2.159096 13 H 2.719027 2.143724 1.081415 2.141943 3.385520 14 O 1.226774 2.380222 3.643493 4.801482 5.027385 15 O 1.336778 2.350714 2.753970 4.134411 4.965930 16 H 2.164274 3.493147 4.040192 5.420298 6.204624 6 7 8 9 10 6 C 0.000000 7 C 1.399099 0.000000 8 O 2.349001 1.342465 0.000000 9 H 3.159978 1.886881 0.985058 0.000000 10 H 1.082474 2.135348 2.549215 3.507314 0.000000 11 H 2.132955 3.389202 4.480300 5.249954 2.479005 12 H 3.398661 3.888092 5.229525 5.631851 4.304298 13 H 3.866709 3.405066 4.556298 4.509028 4.948986 14 O 4.233842 2.836790 2.595637 1.716339 4.876410 15 O 4.778576 3.644589 4.176909 3.615101 5.731835 16 H 5.890959 4.642672 4.891278 4.133334 6.774498 11 12 13 14 15 11 H 0.000000 12 H 2.485348 0.000000 13 H 4.282564 2.474278 0.000000 14 O 6.090045 5.751930 3.943099 0.000000 15 O 6.025232 4.776930 2.403431 2.248159 0.000000 16 H 7.274884 6.055439 3.642403 2.464948 1.287735 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170441 1.205263 -0.000000 2 6 0 -0.000000 0.317682 -0.000000 3 6 0 1.313573 0.814214 -0.000000 4 6 0 2.396347 -0.042113 -0.000000 5 6 0 2.176628 -1.423897 0.000000 6 6 0 0.894420 -1.939429 0.000000 7 6 0 -0.210172 -1.080735 0.000000 8 8 0 -1.434343 -1.631749 0.000000 9 1 0 -2.087858 -0.894689 0.000000 10 1 0 0.712416 -3.006492 0.000000 11 1 0 3.021064 -2.103380 0.000000 12 1 0 3.404216 0.352256 -0.000000 13 1 0 1.462155 1.885374 -0.000000 14 8 0 -2.329907 0.804497 -0.000000 15 8 0 -0.859905 2.505471 -0.000000 16 1 0 -1.920873 3.235271 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3497043 1.2233755 0.8045078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.1975552225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.39D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000159 Ang= -0.02 deg. Initial guess orbital symmetries: 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') (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -496.169779851 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002141093 0.000000000 -0.008901001 2 6 0.000374113 -0.000000000 0.000522306 3 6 0.000244928 -0.000000000 0.000149473 4 6 0.000091102 -0.000000000 -0.000210000 5 6 -0.000240003 0.000000000 -0.000111689 6 6 0.000151520 -0.000000000 0.000253538 7 6 -0.001304554 0.000000000 -0.000546812 8 8 0.000436284 -0.000000000 0.001109013 9 1 -0.000021283 0.000000000 -0.000226116 10 1 0.000004203 -0.000000000 0.000006081 11 1 0.000008512 -0.000000000 -0.000004713 12 1 -0.000016110 0.000000000 -0.000009635 13 1 0.000076653 -0.000000000 0.000131343 14 8 0.000943547 -0.000000000 -0.001180176 15 8 0.006206011 0.000000000 -0.104738547 16 1 -0.004813830 -0.000000000 0.113756936 ------------------------------------------------------------------- Cartesian Forces: Max 0.113756936 RMS 0.022389910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113403962 RMS 0.013784312 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.54D-02 DEPred=-2.94D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.21D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01189 0.01612 0.01742 0.01978 Eigenvalues --- 0.02080 0.02158 0.02161 0.02204 0.02218 Eigenvalues --- 0.02238 0.02273 0.02446 0.02481 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20217 Eigenvalues --- 0.22000 0.22488 0.24482 0.24999 0.25000 Eigenvalues --- 0.25000 0.35530 0.35691 0.35717 0.35818 Eigenvalues --- 0.35969 0.40777 0.42194 0.44489 0.45527 Eigenvalues --- 0.47565 0.48495 0.49322 0.50742 0.56543 Eigenvalues --- 0.79174 0.93318 RFO step: Lambda=-1.14965606D-01 EMin= 2.29049400D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.03682307 RMS(Int)= 0.03636599 Iteration 2 RMS(Cart)= 0.02256361 RMS(Int)= 0.01262226 Iteration 3 RMS(Cart)= 0.01204043 RMS(Int)= 0.00001024 Iteration 4 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000003 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.49D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77586 0.00106 0.00000 0.00297 0.00297 2.77883 R2 2.31827 -0.00013 0.00000 0.00021 0.00021 2.31848 R3 2.52614 -0.00236 0.00000 -0.00710 -0.00710 2.51904 R4 2.65371 0.00035 0.00000 0.00094 0.00094 2.65465 R5 2.67230 0.00108 0.00000 0.00190 0.00190 2.67420 R6 2.60871 -0.00024 0.00000 -0.00054 -0.00054 2.60817 R7 2.04358 0.00000 0.00000 -0.00004 -0.00004 2.04354 R8 2.64400 -0.00000 0.00000 -0.00001 -0.00001 2.64399 R9 2.04521 -0.00002 0.00000 -0.00006 -0.00006 2.04515 R10 2.61154 -0.00024 0.00000 -0.00038 -0.00038 2.61116 R11 2.04821 -0.00000 0.00000 -0.00002 -0.00002 2.04820 R12 2.64391 0.00016 0.00000 0.00027 0.00027 2.64418 R13 2.04558 -0.00000 0.00000 -0.00004 -0.00004 2.04554 R14 2.53689 -0.00079 0.00000 -0.00167 -0.00167 2.53522 R15 1.86149 0.00022 0.00000 0.00073 0.00073 1.86222 R16 2.43347 -0.11340 0.00000 -0.49303 -0.49303 1.94044 A1 2.15999 0.00150 0.00000 0.00300 0.00300 2.16299 A2 1.98516 0.00049 0.00000 -0.00218 -0.00218 1.98299 A3 2.13803 -0.00199 0.00000 -0.00083 -0.00083 2.13720 A4 2.13138 -0.00067 0.00000 -0.00075 -0.00075 2.13063 A5 2.07043 0.00089 0.00000 0.00070 0.00070 2.07114 A6 2.08137 -0.00022 0.00000 0.00004 0.00004 2.08142 A7 2.11105 0.00010 0.00000 -0.00001 -0.00001 2.11104 A8 2.07003 0.00011 0.00000 0.00058 0.00058 2.07061 A9 2.10211 -0.00020 0.00000 -0.00057 -0.00057 2.10154 A10 2.08225 0.00009 0.00000 0.00007 0.00007 2.08232 A11 2.09947 -0.00005 0.00000 -0.00005 -0.00005 2.09942 A12 2.10146 -0.00005 0.00000 -0.00002 -0.00002 2.10144 A13 2.11077 0.00012 0.00000 0.00029 0.00029 2.11106 A14 2.09068 -0.00007 0.00000 -0.00018 -0.00018 2.09050 A15 2.08173 -0.00005 0.00000 -0.00011 -0.00011 2.08162 A16 2.09851 0.00016 0.00000 0.00057 0.00057 2.09908 A17 2.12202 -0.00009 0.00000 -0.00023 -0.00023 2.12179 A18 2.06266 -0.00007 0.00000 -0.00034 -0.00034 2.06232 A19 2.08242 -0.00025 0.00000 -0.00097 -0.00097 2.08145 A20 2.14292 0.00092 0.00000 0.00238 0.00238 2.14530 A21 2.05785 -0.00067 0.00000 -0.00142 -0.00142 2.05643 A22 1.87324 0.00012 0.00000 0.00028 0.00028 1.87352 A23 1.93889 -0.02474 0.00000 -0.10672 -0.10672 1.83217 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.113404 0.000450 NO RMS Force 0.013784 0.000300 NO Maximum Displacement 0.486782 0.001800 NO RMS Displacement 0.063036 0.001200 NO Predicted change in Energy=-5.829084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015840 0.000000 -0.029836 2 6 0 0.015358 -0.000000 1.440656 3 6 0 1.205442 -0.000000 2.187053 4 6 0 1.177947 -0.000000 3.566963 5 6 0 -0.055500 -0.000000 4.227417 6 6 0 -1.241416 0.000000 3.518279 7 6 0 -1.226525 0.000000 2.119118 8 8 0 -2.406260 0.000000 1.480316 9 1 0 -2.216715 0.000000 0.513271 10 1 0 -2.201106 0.000000 4.018974 11 1 0 -0.085954 -0.000000 5.310848 12 1 0 2.101410 -0.000000 4.131299 13 1 0 2.148793 -0.000000 1.658368 14 8 0 -1.001903 0.000000 -0.714998 15 8 0 1.237388 -0.000000 -0.563468 16 1 0 1.083439 -0.000000 -1.578698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470491 0.000000 3 C 2.515899 1.404780 0.000000 4 C 3.779875 2.423386 1.380184 0.000000 5 C 4.257850 2.787662 2.398553 1.399140 0.000000 6 C 3.764280 2.428168 2.785547 2.419853 1.381764 7 C 2.482231 1.415127 2.432915 2.806732 2.411684 8 O 2.854317 2.421943 3.680199 4.147365 3.615609 9 H 2.297666 2.417063 3.809554 4.566045 4.297176 10 H 4.616027 3.400064 3.867881 3.409152 2.155706 11 H 5.341654 3.871518 3.380207 2.153737 1.083860 12 H 4.654529 3.404581 2.140760 1.082247 2.159051 13 H 2.720206 2.144514 1.081397 2.141326 3.385103 14 O 1.226886 2.383624 3.646132 4.804888 5.032211 15 O 1.333020 2.347311 2.750706 4.130859 4.962271 16 H 1.881155 3.202701 3.767727 5.146529 5.916768 6 7 8 9 10 6 C 0.000000 7 C 1.399240 0.000000 8 O 2.347371 1.341582 0.000000 9 H 3.159316 1.886590 0.985445 0.000000 10 H 1.082451 2.135243 2.546934 3.505737 0.000000 11 H 2.132697 3.389402 4.478481 5.249465 2.478468 12 H 3.398570 3.888961 5.229417 5.633501 4.303982 13 H 3.866883 3.406620 4.558531 4.513193 4.949149 14 O 4.240047 2.843003 2.606074 1.727546 4.883501 15 O 4.775471 3.642407 4.177706 3.618038 5.729050 16 H 5.602153 4.360020 4.640643 3.907346 6.490159 11 12 13 14 15 11 H 0.000000 12 H 2.485135 0.000000 13 H 4.281905 2.473385 0.000000 14 O 6.095063 5.754750 3.944586 0.000000 15 O 6.021530 4.773612 2.401502 2.244413 0.000000 16 H 6.988085 5.800028 3.407870 2.257129 1.026836 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163828 1.219779 -0.000000 2 6 0 -0.000000 0.320974 -0.000000 3 6 0 1.317992 0.807085 -0.000000 4 6 0 2.393607 -0.057762 0.000000 5 6 0 2.162861 -1.437744 0.000000 6 6 0 0.876912 -1.943319 0.000000 7 6 0 -0.221643 -1.076688 0.000000 8 8 0 -1.448134 -1.620344 0.000000 9 1 0 -2.097894 -0.879456 0.000000 10 1 0 0.686950 -3.008971 0.000000 11 1 0 3.001959 -2.123795 0.000000 12 1 0 3.404573 0.328510 -0.000000 13 1 0 1.475814 1.876903 -0.000000 14 8 0 -2.328049 0.832689 -0.000000 15 8 0 -0.839954 2.512856 -0.000000 16 1 0 -1.737724 3.011254 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3516430 1.2281944 0.8068173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.6837122861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.39D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.000000 0.000000 0.004166 Ang= 0.48 deg. Initial guess orbital symmetries: 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') (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -496.215971355 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006998393 0.000000000 0.016349576 2 6 -0.003358422 0.000000000 -0.001706709 3 6 -0.000210183 0.000000000 -0.000536468 4 6 0.000224497 -0.000000000 -0.000157652 5 6 -0.000215982 0.000000000 -0.000069403 6 6 -0.000315972 0.000000000 0.000117095 7 6 0.000951887 -0.000000000 0.001054885 8 8 0.000329762 -0.000000000 -0.001333814 9 1 -0.000613282 0.000000000 0.000959238 10 1 -0.000001699 -0.000000000 0.000109269 11 1 0.000015317 -0.000000000 -0.000006433 12 1 -0.000007329 0.000000000 0.000011468 13 1 0.000154196 -0.000000000 0.000080602 14 8 0.004214798 -0.000000000 -0.003091994 15 8 -0.002936001 0.000000000 -0.054264391 16 1 0.008766804 -0.000000000 0.042484731 ------------------------------------------------------------------- Cartesian Forces: Max 0.054264391 RMS 0.010407003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043318751 RMS 0.005512862 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.62D-02 DEPred=-5.83D-02 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 7.92D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01610 0.01742 0.01978 0.02080 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.14445 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.20224 Eigenvalues --- 0.22000 0.22491 0.24483 0.24998 0.25000 Eigenvalues --- 0.25075 0.35530 0.35691 0.35717 0.35818 Eigenvalues --- 0.35972 0.40796 0.42195 0.44492 0.45526 Eigenvalues --- 0.47561 0.48494 0.49208 0.50725 0.56538 Eigenvalues --- 0.80317 0.93417 RFO step: Lambda=-9.31367835D-04 EMin= 1.18926669D-02 Quartic linear search produced a step of 0.21252. Iteration 1 RMS(Cart)= 0.01215169 RMS(Int)= 0.00012312 Iteration 2 RMS(Cart)= 0.00013979 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 3.80D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77883 -0.00148 0.00063 -0.00503 -0.00440 2.77442 R2 2.31848 -0.00177 0.00004 -0.00124 -0.00119 2.31729 R3 2.51904 0.01006 -0.00151 0.01368 0.01217 2.53122 R4 2.65465 -0.00025 0.00020 -0.00055 -0.00036 2.65430 R5 2.67420 0.00011 0.00040 -0.00289 -0.00249 2.67171 R6 2.60817 -0.00006 -0.00011 -0.00003 -0.00015 2.60802 R7 2.04354 0.00010 -0.00001 0.00014 0.00014 2.04368 R8 2.64399 0.00015 -0.00000 0.00073 0.00072 2.64472 R9 2.04515 -0.00000 -0.00001 -0.00004 -0.00005 2.04510 R10 2.61116 -0.00014 -0.00008 0.00043 0.00034 2.61150 R11 2.04820 -0.00001 -0.00000 -0.00003 -0.00003 2.04817 R12 2.64418 0.00007 0.00006 -0.00037 -0.00031 2.64387 R13 2.04554 0.00005 -0.00001 0.00001 -0.00000 2.04553 R14 2.53522 0.00043 -0.00035 0.00067 0.00032 2.53554 R15 1.86222 -0.00106 0.00016 -0.00168 -0.00152 1.86070 R16 1.94044 -0.04332 -0.10478 -0.01659 -0.12137 1.81907 A1 2.16299 0.00198 0.00064 -0.00291 -0.00227 2.16072 A2 1.98299 0.00744 -0.00046 0.01438 0.01392 1.99691 A3 2.13720 -0.00942 -0.00018 -0.01147 -0.01165 2.12556 A4 2.13063 -0.00140 -0.00016 0.00257 0.00242 2.13305 A5 2.07114 0.00161 0.00015 -0.00505 -0.00490 2.06624 A6 2.08142 -0.00021 0.00001 0.00247 0.00248 2.08390 A7 2.11104 0.00009 -0.00000 -0.00190 -0.00191 2.10913 A8 2.07061 0.00010 0.00012 0.00121 0.00133 2.07194 A9 2.10154 -0.00019 -0.00012 0.00070 0.00057 2.10211 A10 2.08232 0.00005 0.00002 -0.00003 -0.00002 2.08231 A11 2.09942 -0.00001 -0.00001 -0.00002 -0.00003 2.09939 A12 2.10144 -0.00004 -0.00000 0.00005 0.00005 2.10148 A13 2.11106 0.00002 0.00006 0.00068 0.00074 2.11180 A14 2.09050 -0.00003 -0.00004 -0.00040 -0.00043 2.09007 A15 2.08162 0.00001 -0.00002 -0.00028 -0.00031 2.08131 A16 2.09908 -0.00023 0.00012 -0.00122 -0.00110 2.09798 A17 2.12179 0.00002 -0.00005 0.00074 0.00069 2.12248 A18 2.06232 0.00021 -0.00007 0.00048 0.00041 2.06273 A19 2.08145 0.00029 -0.00021 0.00000 -0.00021 2.08124 A20 2.14530 -0.00000 0.00051 -0.00416 -0.00365 2.14165 A21 2.05643 -0.00029 -0.00030 0.00416 0.00386 2.06029 A22 1.87352 0.00078 0.00006 0.00356 0.00362 1.87715 A23 1.83217 0.00446 -0.02268 0.02706 0.00438 1.83654 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.043319 0.000450 NO RMS Force 0.005513 0.000300 NO Maximum Displacement 0.083364 0.001800 NO RMS Displacement 0.012125 0.001200 NO Predicted change in Energy=-4.291538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013026 -0.000000 -0.027468 2 6 0 0.017461 -0.000000 1.440687 3 6 0 1.208081 -0.000000 2.185874 4 6 0 1.179246 -0.000000 3.565679 5 6 0 -0.055193 -0.000000 4.225093 6 6 0 -1.241089 0.000000 3.515568 7 6 0 -1.224317 0.000000 2.116592 8 8 0 -2.400862 0.000000 1.471581 9 1 0 -2.209948 0.000000 0.505627 10 1 0 -2.201247 0.000000 4.015364 11 1 0 -0.086247 -0.000000 5.308492 12 1 0 2.102154 -0.000000 4.130872 13 1 0 2.151706 -0.000000 1.657530 14 8 0 -1.008025 0.000000 -0.706551 15 8 0 1.231035 -0.000000 -0.584794 16 1 0 1.074458 -0.000000 -1.534584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468162 0.000000 3 C 2.515361 1.404592 0.000000 4 C 3.777668 2.421846 1.380106 0.000000 5 C 4.253109 2.785354 2.398807 1.399523 0.000000 6 C 3.758445 2.426742 2.786847 2.420854 1.381947 7 C 2.475482 1.413810 2.433384 2.806594 2.410939 8 O 2.841479 2.418520 3.678951 4.147580 3.617181 9 H 2.286002 2.415716 3.808694 4.566241 4.298534 10 H 4.609501 3.398768 3.869179 3.410271 2.156278 11 H 5.336883 3.869195 3.380240 2.153803 1.083843 12 H 4.653628 3.403387 2.140651 1.082221 2.159403 13 H 2.722713 2.145233 1.081470 2.141661 3.385673 14 O 1.226255 2.379549 3.643796 4.799595 5.022849 15 O 1.339462 2.361215 2.770763 4.150796 4.978895 16 H 1.843376 3.157448 3.722857 5.101339 5.869411 6 7 8 9 10 6 C 0.000000 7 C 1.399076 0.000000 8 O 2.350097 1.341752 0.000000 9 H 3.162029 1.888565 0.984639 0.000000 10 H 1.082450 2.135352 2.551604 3.509748 0.000000 11 H 2.132659 3.388720 4.480996 5.251439 2.478992 12 H 3.399393 3.888796 5.229625 5.633527 4.304950 13 H 3.868250 3.407091 4.556363 4.511197 4.950513 14 O 4.228547 2.831417 2.585392 1.707043 4.870345 15 O 4.787939 3.650512 4.173650 3.609624 5.739513 16 H 5.555699 4.314563 4.595092 3.866495 6.444545 11 12 13 14 15 11 H 0.000000 12 H 2.485133 0.000000 13 H 4.282284 2.473839 0.000000 14 O 6.085262 5.750990 3.946236 0.000000 15 O 6.038712 4.795452 2.423974 2.242369 0.000000 16 H 6.940815 5.757912 3.368983 2.241066 0.962609 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174797 1.201782 -0.000000 2 6 0 0.000000 0.321243 0.000000 3 6 0 1.311890 0.823065 0.000000 4 6 0 2.396118 -0.030834 0.000000 5 6 0 2.179230 -1.413449 0.000000 6 6 0 0.898656 -1.932975 -0.000000 7 6 0 -0.208141 -1.077162 -0.000000 8 8 0 -1.431578 -1.628071 -0.000000 9 1 0 -2.087801 -0.893982 -0.000000 10 1 0 0.719498 -3.000496 -0.000000 11 1 0 3.025480 -2.090633 0.000000 12 1 0 3.403098 0.365643 0.000000 13 1 0 1.458300 1.894578 0.000000 14 8 0 -2.331802 0.795532 -0.000000 15 8 0 -0.886299 2.509806 0.000000 16 1 0 -1.738866 2.956736 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3567867 1.2278711 0.8072822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 504.1308933138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.39D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.000000 -0.000000 -0.006074 Ang= -0.70 deg. Initial guess orbital symmetries: 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") (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -496.218589485 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004119452 -0.000000000 0.014079143 2 6 -0.001455066 0.000000000 -0.002959862 3 6 -0.000144777 0.000000000 -0.000390666 4 6 0.000204351 -0.000000000 -0.000172745 5 6 -0.000259785 0.000000000 -0.000157878 6 6 -0.000389826 0.000000000 0.000211871 7 6 -0.000407783 0.000000000 0.000369816 8 8 -0.000485008 -0.000000000 0.001816866 9 1 0.000062449 -0.000000000 0.000151508 10 1 0.000040777 -0.000000000 0.000154155 11 1 0.000016891 -0.000000000 0.000000853 12 1 -0.000024805 -0.000000000 0.000053569 13 1 0.000113876 -0.000000000 -0.000065737 14 8 0.003882012 -0.000000000 -0.004164982 15 8 0.000856973 -0.000000000 -0.000079407 16 1 0.002109172 0.000000000 -0.008846504 ------------------------------------------------------------------- Cartesian Forces: Max 0.014079143 RMS 0.002686324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008385697 RMS 0.002123989 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.62D-03 DEPred=-4.29D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7167D-01 Trust test= 6.10D-01 RLast= 1.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01607 0.01742 0.01978 0.02081 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20222 0.22000 Eigenvalues --- 0.22486 0.24451 0.24948 0.24996 0.25000 Eigenvalues --- 0.35530 0.35690 0.35717 0.35780 0.35820 Eigenvalues --- 0.40438 0.41014 0.42199 0.44467 0.45530 Eigenvalues --- 0.47607 0.48494 0.49866 0.50732 0.56593 Eigenvalues --- 0.70271 0.92771 RFO step: Lambda=-4.44386207D-04 EMin= 1.18926669D-02 Quartic linear search produced a step of -0.10932. Iteration 1 RMS(Cart)= 0.01274315 RMS(Int)= 0.00007516 Iteration 2 RMS(Cart)= 0.00008267 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.25D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77442 -0.00100 0.00048 -0.00306 -0.00257 2.77185 R2 2.31729 -0.00093 0.00013 -0.00072 -0.00059 2.31669 R3 2.53122 0.00641 -0.00133 0.00895 0.00762 2.53884 R4 2.65430 -0.00004 0.00004 0.00010 0.00014 2.65444 R5 2.67171 0.00267 0.00027 0.00413 0.00440 2.67611 R6 2.60802 -0.00018 0.00002 -0.00049 -0.00047 2.60755 R7 2.04368 0.00013 -0.00002 0.00028 0.00027 2.04395 R8 2.64472 -0.00021 -0.00008 -0.00029 -0.00037 2.64435 R9 2.04510 0.00001 0.00001 -0.00002 -0.00001 2.04509 R10 2.61150 -0.00043 -0.00004 -0.00054 -0.00058 2.61092 R11 2.04817 0.00000 0.00000 -0.00001 -0.00001 2.04816 R12 2.64387 0.00028 0.00003 0.00038 0.00042 2.64429 R13 2.04553 0.00003 0.00000 0.00001 0.00001 2.04555 R14 2.53554 -0.00058 -0.00003 -0.00114 -0.00117 2.53437 R15 1.86070 -0.00014 0.00017 -0.00016 0.00000 1.86070 R16 1.81907 0.00839 0.01327 -0.00154 0.01173 1.83080 A1 2.16072 0.00501 0.00025 0.01292 0.01317 2.17389 A2 1.99691 0.00301 -0.00152 0.00518 0.00365 2.00056 A3 2.12556 -0.00801 0.00127 -0.01810 -0.01683 2.10873 A4 2.13305 -0.00421 -0.00026 -0.01102 -0.01129 2.12176 A5 2.06624 0.00535 0.00054 0.01266 0.01320 2.07943 A6 2.08390 -0.00114 -0.00027 -0.00164 -0.00191 2.08199 A7 2.10913 0.00076 0.00021 0.00152 0.00173 2.11086 A8 2.07194 -0.00038 -0.00015 -0.00084 -0.00099 2.07095 A9 2.10211 -0.00038 -0.00006 -0.00068 -0.00074 2.10137 A10 2.08231 0.00014 0.00000 -0.00020 -0.00020 2.08211 A11 2.09939 -0.00001 0.00000 0.00036 0.00037 2.09976 A12 2.10148 -0.00013 -0.00000 -0.00016 -0.00017 2.10132 A13 2.11180 0.00009 -0.00008 0.00021 0.00013 2.11193 A14 2.09007 -0.00006 0.00005 -0.00020 -0.00015 2.08992 A15 2.08131 -0.00003 0.00003 -0.00001 0.00003 2.08134 A16 2.09798 0.00022 0.00012 0.00071 0.00083 2.09881 A17 2.12248 -0.00027 -0.00008 -0.00083 -0.00091 2.12157 A18 2.06273 0.00005 -0.00004 0.00012 0.00008 2.06280 A19 2.08124 -0.00006 0.00002 -0.00060 -0.00057 2.08067 A20 2.14165 0.00239 0.00040 0.00624 0.00664 2.14829 A21 2.06029 -0.00233 -0.00042 -0.00565 -0.00607 2.05422 A22 1.87715 -0.00017 -0.00040 -0.00080 -0.00119 1.87595 A23 1.83654 0.00640 -0.00048 0.00132 0.00084 1.83738 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008386 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.044269 0.001800 NO RMS Displacement 0.012749 0.001200 NO Predicted change in Energy=-2.728223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019263 0.000000 -0.028108 2 6 0 0.009766 -0.000000 1.438661 3 6 0 1.201785 -0.000000 2.181751 4 6 0 1.177810 -0.000000 3.561401 5 6 0 -0.054261 -0.000000 4.224815 6 6 0 -1.242332 -0.000000 3.519536 7 6 0 -1.231540 0.000000 2.120280 8 8 0 -2.414148 0.000000 1.487765 9 1 0 -2.232080 0.000000 0.520104 10 1 0 -2.200312 0.000000 4.023509 11 1 0 -0.081553 -0.000000 5.308311 12 1 0 2.102489 -0.000000 4.123678 13 1 0 2.144062 -0.000000 1.650716 14 8 0 -0.985878 0.000000 -0.729978 15 8 0 1.244183 -0.000000 -0.579968 16 1 0 1.092985 0.000000 -1.536912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466800 0.000000 3 C 2.506359 1.404668 0.000000 4 C 3.771844 2.422881 1.379858 0.000000 5 C 4.253559 2.786890 2.398283 1.399328 0.000000 6 C 3.765289 2.428537 2.786283 2.420504 1.381641 7 C 2.485977 1.416138 2.434101 2.807454 2.411442 8 O 2.866943 2.424412 3.681927 4.147545 3.613933 9 H 2.317128 2.422731 3.814774 4.569118 4.297416 10 H 4.619753 3.400866 3.868634 3.409582 2.155471 11 H 5.337372 3.870728 3.379694 2.153530 1.083840 12 H 4.645123 3.404234 2.140643 1.082214 2.159121 13 H 2.707992 2.144804 1.081612 2.141112 3.385057 14 O 1.225940 2.386273 3.641982 4.805983 5.041615 15 O 1.343494 2.366145 2.762044 4.141900 4.977137 16 H 1.851855 3.166606 3.720255 5.099019 5.874834 6 7 8 9 10 6 C 0.000000 7 C 1.399297 0.000000 8 O 2.345473 1.341132 0.000000 9 H 3.158511 1.887232 0.984641 0.000000 10 H 1.082458 2.135603 2.544744 3.503549 0.000000 11 H 2.132399 3.389102 4.476335 5.248972 2.477874 12 H 3.398943 3.889648 5.229537 5.636865 4.303967 13 H 3.867835 3.408105 4.561122 4.519835 4.950124 14 O 4.257244 2.860825 2.637866 1.765141 4.906168 15 O 4.794651 3.663406 4.202250 3.646171 5.749482 16 H 5.569683 4.333414 4.631269 3.909907 6.462514 11 12 13 14 15 11 H 0.000000 12 H 2.484632 0.000000 13 H 4.281514 2.473312 0.000000 14 O 6.105632 5.752912 3.932458 0.000000 15 O 6.035678 4.781315 2.405355 2.235101 0.000000 16 H 6.945259 5.749903 3.356447 2.229981 0.968816 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146841 1.229780 -0.000000 2 6 0 0.000000 0.315309 0.000000 3 6 0 1.321094 0.792594 0.000000 4 6 0 2.390517 -0.079382 0.000000 5 6 0 2.150008 -1.457887 0.000000 6 6 0 0.861070 -1.955450 -0.000000 7 6 0 -0.231913 -1.081711 -0.000000 8 8 0 -1.460288 -1.619977 -0.000000 9 1 0 -2.108174 -0.878519 -0.000000 10 1 0 0.664749 -3.019956 -0.000000 11 1 0 2.984637 -2.149337 0.000000 12 1 0 3.404198 0.299614 0.000000 13 1 0 1.486438 1.861494 0.000000 14 8 0 -2.319981 0.873868 -0.000000 15 8 0 -0.823085 2.533681 0.000000 16 1 0 -1.668631 3.006603 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3464457 1.2237009 0.8042661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.3794107838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.40D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999940 0.000000 -0.000000 0.010917 Ang= 1.25 deg. Initial guess orbital symmetries: 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") (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -496.218823329 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003204237 0.000000000 0.006825784 2 6 -0.001725346 0.000000000 -0.001565541 3 6 0.000043840 -0.000000000 -0.000021680 4 6 0.000035376 -0.000000000 0.000134926 5 6 0.000147631 -0.000000000 0.000086380 6 6 -0.000148687 0.000000000 -0.000267065 7 6 0.002041048 -0.000000000 0.001128116 8 8 0.000527195 0.000000000 -0.003375651 9 1 -0.000554362 0.000000000 0.000952506 10 1 -0.000003179 -0.000000000 0.000029886 11 1 -0.000005342 0.000000000 0.000011094 12 1 -0.000010313 0.000000000 0.000027390 13 1 -0.000098980 0.000000000 -0.000002764 14 8 0.000424942 -0.000000000 0.000882637 15 8 0.000312071 0.000000000 -0.002661642 16 1 0.002218342 -0.000000000 -0.002184377 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825784 RMS 0.001433254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004634465 RMS 0.001225168 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.34D-04 DEPred=-2.73D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 1.4270D+00 9.9003D-02 Trust test= 8.57D-01 RLast= 3.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01596 0.01741 0.01978 0.02080 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.20381 0.21996 Eigenvalues --- 0.22506 0.24124 0.24779 0.24998 0.30077 Eigenvalues --- 0.34164 0.35530 0.35693 0.35718 0.35822 Eigenvalues --- 0.39106 0.42161 0.42495 0.44294 0.45528 Eigenvalues --- 0.47644 0.48492 0.49613 0.51272 0.56066 Eigenvalues --- 0.70176 0.92477 RFO step: Lambda=-2.61934892D-04 EMin= 1.18926669D-02 Quartic linear search produced a step of -0.09661. Iteration 1 RMS(Cart)= 0.00800597 RMS(Int)= 0.00003669 Iteration 2 RMS(Cart)= 0.00004757 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.46D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77185 -0.00286 0.00025 -0.00892 -0.00867 2.76318 R2 2.31669 -0.00085 0.00006 -0.00114 -0.00109 2.31561 R3 2.53884 0.00430 -0.00074 0.01128 0.01054 2.54938 R4 2.65444 -0.00012 -0.00001 -0.00020 -0.00022 2.65422 R5 2.67611 -0.00274 -0.00043 -0.00347 -0.00389 2.67222 R6 2.60755 0.00028 0.00005 0.00029 0.00033 2.60789 R7 2.04395 -0.00008 -0.00003 -0.00005 -0.00008 2.04388 R8 2.64435 0.00030 0.00004 0.00061 0.00065 2.64499 R9 2.04509 0.00001 0.00000 -0.00001 -0.00000 2.04508 R10 2.61092 0.00035 0.00006 0.00045 0.00051 2.61143 R11 2.04816 0.00001 0.00000 0.00002 0.00002 2.04818 R12 2.64429 -0.00026 -0.00004 -0.00042 -0.00046 2.64383 R13 2.04555 0.00002 -0.00000 0.00002 0.00002 2.04557 R14 2.53437 0.00117 0.00011 0.00100 0.00111 2.53548 R15 1.86070 -0.00104 -0.00000 -0.00179 -0.00179 1.85892 R16 1.83080 0.00181 -0.00113 0.00597 0.00484 1.83563 A1 2.17389 -0.00206 -0.00127 -0.00046 -0.00173 2.17216 A2 2.00056 0.00300 -0.00035 0.01078 0.01043 2.01099 A3 2.10873 -0.00094 0.00163 -0.01032 -0.00870 2.10003 A4 2.12176 0.00249 0.00109 0.00315 0.00424 2.12601 A5 2.07943 -0.00321 -0.00128 -0.00469 -0.00597 2.07347 A6 2.08199 0.00072 0.00018 0.00154 0.00172 2.08371 A7 2.11086 -0.00056 -0.00017 -0.00147 -0.00163 2.10923 A8 2.07095 0.00023 0.00010 0.00032 0.00042 2.07137 A9 2.10137 0.00033 0.00007 0.00114 0.00121 2.10258 A10 2.08211 -0.00015 0.00002 -0.00009 -0.00007 2.08204 A11 2.09976 0.00011 -0.00004 0.00035 0.00032 2.10008 A12 2.10132 0.00005 0.00002 -0.00026 -0.00025 2.10107 A13 2.11193 -0.00009 -0.00001 0.00053 0.00052 2.11245 A14 2.08992 0.00005 0.00001 -0.00030 -0.00028 2.08963 A15 2.08134 0.00004 -0.00000 -0.00023 -0.00024 2.08110 A16 2.09881 -0.00050 -0.00008 -0.00146 -0.00154 2.09727 A17 2.12157 0.00022 0.00009 0.00041 0.00050 2.12207 A18 2.06280 0.00028 -0.00001 0.00105 0.00104 2.06384 A19 2.08067 0.00058 0.00006 0.00095 0.00100 2.08167 A20 2.14829 -0.00264 -0.00064 -0.00548 -0.00612 2.14217 A21 2.05422 0.00206 0.00059 0.00453 0.00512 2.05934 A22 1.87595 0.00069 0.00012 0.00297 0.00309 1.87904 A23 1.83738 0.00463 -0.00008 0.01464 0.01456 1.85195 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004634 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.027791 0.001800 NO RMS Displacement 0.008027 0.001200 NO Predicted change in Energy=-1.341113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015812 0.000000 -0.020099 2 6 0 0.012447 -0.000000 1.442109 3 6 0 1.204317 -0.000000 2.185222 4 6 0 1.177991 -0.000000 3.565006 5 6 0 -0.055556 -0.000000 4.226397 6 6 0 -1.242971 0.000000 3.519491 7 6 0 -1.228271 0.000000 2.120514 8 8 0 -2.406353 0.000000 1.478382 9 1 0 -2.219796 0.000000 0.512539 10 1 0 -2.201844 0.000000 4.021790 11 1 0 -0.084461 -0.000000 5.309862 12 1 0 2.101532 -0.000000 4.129147 13 1 0 2.146818 -0.000000 1.654666 14 8 0 -0.992984 0.000000 -0.715694 15 8 0 1.237596 -0.000000 -0.592152 16 1 0 1.085960 -0.000000 -1.551618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462212 0.000000 3 C 2.505192 1.404553 0.000000 4 C 3.768771 2.421814 1.380034 0.000000 5 C 4.247096 2.785119 2.398682 1.399671 0.000000 6 C 3.756759 2.427260 2.787380 2.421390 1.381908 7 C 2.475877 1.414078 2.433448 2.806538 2.410395 8 O 2.848215 2.419072 3.679206 4.147472 3.616329 9 H 2.298183 2.418060 3.810829 4.567550 4.298451 10 H 4.610300 3.399683 3.869743 3.410563 2.156019 11 H 5.330905 3.868967 3.379989 2.153674 1.083850 12 H 4.643971 3.403593 2.140990 1.082212 2.159279 13 H 2.710355 2.144928 1.081572 2.141967 3.385890 14 O 1.225366 2.380548 3.639155 4.799742 5.030213 15 O 1.349074 2.374701 2.777574 4.157585 4.989054 16 H 1.868360 3.180382 3.738715 5.117452 5.889697 6 7 8 9 10 6 C 0.000000 7 C 1.399054 0.000000 8 O 2.349380 1.341719 0.000000 9 H 3.161638 1.889102 0.983696 0.000000 10 H 1.082470 2.136047 2.551617 3.509298 0.000000 11 H 2.132504 3.388251 4.480114 5.251092 2.478394 12 H 3.399615 3.888727 5.229491 5.635045 4.304715 13 H 3.868881 3.407087 4.556582 4.513510 4.951176 14 O 4.242557 2.845951 2.609901 1.735979 4.889285 15 O 4.801960 3.665932 4.191118 3.629587 5.754842 16 H 5.580329 4.340532 4.623543 3.897277 6.470899 11 12 13 14 15 11 H 0.000000 12 H 2.484483 0.000000 13 H 4.282414 2.474895 0.000000 14 O 6.093665 5.748784 3.934077 0.000000 15 O 6.048273 4.799692 2.423814 2.233998 0.000000 16 H 6.960589 5.770830 3.377229 2.240709 0.971375 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158520 1.208145 -0.000000 2 6 0 -0.000000 0.316015 -0.000000 3 6 0 1.314828 0.809976 -0.000000 4 6 0 2.393959 -0.050239 -0.000000 5 6 0 2.168546 -1.431639 -0.000000 6 6 0 0.885166 -1.944090 0.000000 7 6 0 -0.216272 -1.081426 0.000000 8 8 0 -1.442563 -1.625871 0.000000 9 1 0 -2.095679 -0.890278 0.000000 10 1 0 0.700563 -3.010703 0.000000 11 1 0 3.010918 -2.113652 -0.000000 12 1 0 3.403512 0.339617 -0.000000 13 1 0 1.467043 1.880784 -0.000000 14 8 0 -2.324269 0.830586 0.000000 15 8 0 -0.869353 2.525864 -0.000000 16 1 0 -1.723129 2.989152 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3539433 1.2239142 0.8052374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.6298144793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.39D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 0.000000 -0.000000 -0.006703 Ang= -0.77 deg. Initial guess orbital symmetries: 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") (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -496.218939779 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852871 -0.000000000 -0.000047148 2 6 0.000478126 -0.000000000 -0.000893035 3 6 0.000174906 -0.000000000 0.000268623 4 6 0.000031733 -0.000000000 -0.000103575 5 6 -0.000013938 0.000000000 -0.000049500 6 6 -0.000164589 0.000000000 -0.000048886 7 6 -0.000331972 0.000000000 0.000029754 8 8 -0.000264674 0.000000000 0.000847867 9 1 0.000209730 -0.000000000 -0.000303285 10 1 0.000033372 -0.000000000 0.000022650 11 1 0.000000685 -0.000000000 0.000001167 12 1 -0.000013682 0.000000000 0.000013124 13 1 -0.000019605 0.000000000 -0.000060709 14 8 -0.000784279 0.000000000 -0.000278730 15 8 -0.000964560 0.000000000 -0.000647532 16 1 0.000775874 -0.000000000 0.001249213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249213 RMS 0.000385934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354848 RMS 0.000357022 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.16D-04 DEPred=-1.34D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.4270D+00 8.3263D-02 Trust test= 8.68D-01 RLast= 2.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01594 0.01742 0.01978 0.02081 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.15956 0.16000 Eigenvalues --- 0.16000 0.16001 0.16060 0.20144 0.22006 Eigenvalues --- 0.22523 0.24546 0.24751 0.25033 0.28219 Eigenvalues --- 0.35300 0.35531 0.35699 0.35719 0.35834 Eigenvalues --- 0.39539 0.42191 0.44114 0.45386 0.45754 Eigenvalues --- 0.47662 0.48495 0.50471 0.51524 0.56024 Eigenvalues --- 0.70586 0.93412 RFO step: Lambda=-2.17264239D-05 EMin= 1.18926669D-02 Quartic linear search produced a step of -0.11560. Iteration 1 RMS(Cart)= 0.00393319 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.42D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76318 -0.00028 0.00100 -0.00252 -0.00152 2.76166 R2 2.31561 0.00080 0.00013 0.00058 0.00070 2.31631 R3 2.54938 -0.00043 -0.00122 0.00126 0.00004 2.54942 R4 2.65422 0.00021 0.00002 0.00040 0.00043 2.65465 R5 2.67222 0.00073 0.00045 0.00056 0.00101 2.67323 R6 2.60789 -0.00012 -0.00004 -0.00015 -0.00019 2.60770 R7 2.04388 0.00001 0.00001 0.00001 0.00001 2.04389 R8 2.64499 -0.00003 -0.00007 0.00005 -0.00002 2.64497 R9 2.04508 -0.00000 0.00000 -0.00001 -0.00001 2.04507 R10 2.61143 -0.00004 -0.00006 0.00004 -0.00001 2.61141 R11 2.04818 0.00000 -0.00000 0.00001 0.00000 2.04819 R12 2.64383 -0.00005 0.00005 -0.00019 -0.00014 2.64369 R13 2.04557 -0.00002 -0.00000 -0.00005 -0.00005 2.04552 R14 2.53548 -0.00021 -0.00013 -0.00009 -0.00022 2.53527 R15 1.85892 0.00034 0.00021 0.00023 0.00044 1.85935 R16 1.83563 -0.00135 -0.00056 -0.00264 -0.00320 1.83244 A1 2.17216 0.00041 0.00020 0.00056 0.00076 2.17292 A2 2.01099 -0.00132 -0.00121 -0.00310 -0.00431 2.00669 A3 2.10003 0.00091 0.00101 0.00254 0.00354 2.10358 A4 2.12601 -0.00057 -0.00049 -0.00075 -0.00124 2.12476 A5 2.07347 0.00083 0.00069 0.00103 0.00172 2.07518 A6 2.08371 -0.00026 -0.00020 -0.00028 -0.00047 2.08324 A7 2.10923 0.00012 0.00019 0.00006 0.00025 2.10948 A8 2.07137 -0.00013 -0.00005 -0.00049 -0.00054 2.07083 A9 2.10258 0.00000 -0.00014 0.00043 0.00029 2.10288 A10 2.08204 0.00004 0.00001 -0.00004 -0.00003 2.08201 A11 2.10008 -0.00000 -0.00004 0.00018 0.00014 2.10021 A12 2.10107 -0.00004 0.00003 -0.00014 -0.00011 2.10096 A13 2.11245 0.00008 -0.00006 0.00025 0.00019 2.11264 A14 2.08963 -0.00004 0.00003 -0.00013 -0.00010 2.08953 A15 2.08110 -0.00004 0.00003 -0.00012 -0.00009 2.08101 A16 2.09727 0.00005 0.00018 -0.00019 -0.00002 2.09725 A17 2.12207 -0.00006 -0.00006 -0.00014 -0.00019 2.12188 A18 2.06384 0.00001 -0.00012 0.00033 0.00021 2.06405 A19 2.08167 -0.00003 -0.00012 0.00020 0.00008 2.08175 A20 2.14217 0.00052 0.00071 0.00024 0.00095 2.14313 A21 2.05934 -0.00049 -0.00059 -0.00044 -0.00103 2.05830 A22 1.87904 -0.00028 -0.00036 -0.00090 -0.00126 1.87778 A23 1.85195 0.00105 -0.00168 0.00785 0.00617 1.85811 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.022758 0.001800 NO RMS Displacement 0.003934 0.001200 NO Predicted change in Energy=-1.288943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014355 0.000000 -0.020785 2 6 0 0.010298 -0.000000 1.440615 3 6 0 1.202928 -0.000000 2.182935 4 6 0 1.178002 -0.000000 3.562644 5 6 0 -0.054884 -0.000000 4.225242 6 6 0 -1.243123 0.000000 3.519737 7 6 0 -1.230047 0.000000 2.120815 8 8 0 -2.409433 0.000000 1.481321 9 1 0 -2.223732 0.000000 0.515076 10 1 0 -2.201284 0.000000 4.023336 11 1 0 -0.082613 -0.000000 5.308740 12 1 0 2.102029 -0.000000 4.125974 13 1 0 2.144742 -0.000000 1.651146 14 8 0 -0.993883 0.000000 -0.717843 15 8 0 1.238880 -0.000000 -0.586998 16 1 0 1.098003 -0.000000 -1.546394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461406 0.000000 3 C 2.503815 1.404779 0.000000 4 C 3.767630 2.422093 1.379934 0.000000 5 C 4.246592 2.785390 2.398563 1.399658 0.000000 6 C 3.757200 2.427717 2.787508 2.421505 1.381901 7 C 2.476891 1.414612 2.433767 2.806700 2.410315 8 O 2.851504 2.420073 3.679866 4.147480 3.615661 9 H 2.301344 2.418163 3.811004 4.567215 4.297584 10 H 4.611288 3.400227 3.869849 3.410544 2.155876 11 H 5.330408 3.869241 3.379833 2.153602 1.083853 12 H 4.642628 3.403893 2.140977 1.082205 2.159196 13 H 2.708118 2.144802 1.081580 2.142058 3.385901 14 O 1.225738 2.380613 3.638748 4.799963 5.031481 15 O 1.349095 2.370787 2.770167 4.150088 4.983120 16 H 1.871302 3.178887 3.730805 5.109664 5.885654 6 7 8 9 10 6 C 0.000000 7 C 1.398983 0.000000 8 O 2.348492 1.341605 0.000000 9 H 3.160629 1.888335 0.983928 0.000000 10 H 1.082444 2.136091 2.550522 3.508331 0.000000 11 H 2.132444 3.388137 4.479199 5.250105 2.478110 12 H 3.399642 3.888880 5.229482 5.634784 4.304537 13 H 3.869014 3.407314 4.557341 4.513781 4.951286 14 O 4.244903 2.848465 2.615359 1.741441 4.892503 15 O 4.798501 3.664404 4.193821 3.633766 5.752383 16 H 5.580909 4.343758 4.633483 3.909422 6.473576 11 12 13 14 15 11 H 0.000000 12 H 2.484270 0.000000 13 H 4.282419 2.475197 0.000000 14 O 6.095089 5.748672 3.932312 0.000000 15 O 6.042026 4.791360 2.414513 2.236594 0.000000 16 H 6.956056 5.760540 3.364509 2.249996 0.969683 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151446 1.215748 0.000000 2 6 0 0.000000 0.315814 0.000000 3 6 0 1.317953 0.802030 0.000000 4 6 0 2.392088 -0.064255 0.000000 5 6 0 2.158771 -1.444329 -0.000000 6 6 0 0.872581 -1.949669 -0.000000 7 6 0 -0.223996 -1.080951 -0.000000 8 8 0 -1.452630 -1.619805 -0.000000 9 1 0 -2.101637 -0.880276 -0.000000 10 1 0 0.682290 -3.015255 -0.000000 11 1 0 2.997296 -2.131070 -0.000000 12 1 0 3.403891 0.319700 0.000000 13 1 0 1.475954 1.872007 0.000000 14 8 0 -2.320513 0.847355 -0.000000 15 8 0 -0.847151 2.530078 0.000000 16 1 0 -1.691143 3.007535 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3505860 1.2252019 0.8054008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.6165919399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.40D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 0.003309 Ang= 0.38 deg. Initial guess orbital symmetries: 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") (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -496.218952413 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342795 -0.000000000 -0.000490630 2 6 0.000085126 -0.000000000 -0.000009971 3 6 0.000062986 -0.000000000 0.000227621 4 6 -0.000008743 0.000000000 -0.000049082 5 6 -0.000006417 0.000000000 0.000015654 6 6 -0.000012232 0.000000000 -0.000008413 7 6 0.000077879 -0.000000000 0.000151513 8 8 -0.000016640 0.000000000 -0.000035769 9 1 -0.000007125 0.000000000 -0.000084564 10 1 0.000008506 -0.000000000 0.000005968 11 1 0.000000502 -0.000000000 0.000006156 12 1 -0.000002766 0.000000000 0.000008575 13 1 -0.000046948 0.000000000 0.000018705 14 8 0.000074108 -0.000000000 0.000113006 15 8 -0.000652647 0.000000000 0.000284604 16 1 0.000101616 -0.000000000 -0.000153372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652647 RMS 0.000146057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555841 RMS 0.000100286 Search for a local minimum. Step number 7 out of a maximum of 81 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 3 4 5 6 7 DE= -1.26D-05 DEPred=-1.29D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-03 DXNew= 1.4270D+00 2.8946D-02 Trust test= 9.80D-01 RLast= 9.65D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01189 0.01595 0.01742 0.01978 0.02081 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.15887 0.16000 Eigenvalues --- 0.16000 0.16002 0.16062 0.18211 0.21985 Eigenvalues --- 0.22465 0.24338 0.24622 0.25275 0.28770 Eigenvalues --- 0.35530 0.35692 0.35717 0.35788 0.37182 Eigenvalues --- 0.39407 0.42147 0.44144 0.45530 0.47577 Eigenvalues --- 0.48491 0.48922 0.50208 0.52805 0.56046 Eigenvalues --- 0.71389 0.94660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.72828188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05472 -0.05472 Iteration 1 RMS(Cart)= 0.00058198 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.63D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76166 0.00025 -0.00008 0.00085 0.00077 2.76242 R2 2.31631 -0.00012 0.00004 -0.00010 -0.00007 2.31624 R3 2.54942 -0.00056 0.00000 -0.00113 -0.00113 2.54829 R4 2.65465 0.00014 0.00002 0.00030 0.00032 2.65497 R5 2.67323 -0.00001 0.00006 0.00012 0.00018 2.67341 R6 2.60770 -0.00002 -0.00001 -0.00005 -0.00006 2.60764 R7 2.04389 -0.00005 0.00000 -0.00013 -0.00013 2.04376 R8 2.64497 -0.00000 -0.00000 -0.00003 -0.00003 2.64494 R9 2.04507 0.00000 -0.00000 0.00001 0.00001 2.04508 R10 2.61141 -0.00002 -0.00000 -0.00005 -0.00006 2.61136 R11 2.04819 0.00001 0.00000 0.00002 0.00002 2.04820 R12 2.64369 -0.00000 -0.00001 0.00001 0.00000 2.64370 R13 2.04552 -0.00000 -0.00000 -0.00001 -0.00002 2.04551 R14 2.53527 0.00008 -0.00001 0.00009 0.00008 2.53534 R15 1.85935 0.00008 0.00002 0.00020 0.00023 1.85958 R16 1.83244 0.00014 -0.00017 0.00039 0.00022 1.83265 A1 2.17292 -0.00010 0.00004 -0.00020 -0.00016 2.17277 A2 2.00669 0.00008 -0.00024 0.00003 -0.00020 2.00648 A3 2.10358 0.00002 0.00019 0.00017 0.00036 2.10394 A4 2.12476 0.00033 -0.00007 0.00103 0.00096 2.12573 A5 2.07518 -0.00022 0.00009 -0.00057 -0.00047 2.07471 A6 2.08324 -0.00011 -0.00003 -0.00046 -0.00049 2.08275 A7 2.10948 0.00003 0.00001 0.00018 0.00020 2.10967 A8 2.07083 -0.00002 -0.00003 -0.00013 -0.00016 2.07068 A9 2.10288 -0.00001 0.00002 -0.00006 -0.00004 2.10284 A10 2.08201 0.00002 -0.00000 0.00009 0.00009 2.08210 A11 2.10021 -0.00000 0.00001 -0.00000 0.00001 2.10022 A12 2.10096 -0.00002 -0.00001 -0.00009 -0.00010 2.10086 A13 2.11264 -0.00002 0.00001 -0.00011 -0.00010 2.11255 A14 2.08953 0.00001 -0.00001 0.00005 0.00004 2.08957 A15 2.08101 0.00001 -0.00000 0.00006 0.00006 2.08107 A16 2.09725 -0.00001 -0.00000 -0.00000 -0.00001 2.09725 A17 2.12188 -0.00001 -0.00001 -0.00005 -0.00006 2.12182 A18 2.06405 0.00001 0.00001 0.00006 0.00007 2.06412 A19 2.08175 0.00009 0.00000 0.00030 0.00030 2.08206 A20 2.14313 -0.00014 0.00005 -0.00030 -0.00025 2.14288 A21 2.05830 0.00005 -0.00006 0.00000 -0.00005 2.05825 A22 1.87778 0.00004 -0.00007 0.00015 0.00008 1.87786 A23 1.85811 0.00022 0.00034 0.00072 0.00106 1.85917 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-8.641437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014056 0.000000 -0.021318 2 6 0 0.010781 -0.000000 1.440490 3 6 0 1.203239 -0.000000 2.183408 4 6 0 1.177994 -0.000000 3.563080 5 6 0 -0.054970 -0.000000 4.225499 6 6 0 -1.243018 0.000000 3.519729 7 6 0 -1.229605 0.000000 2.120810 8 8 0 -2.408905 0.000000 1.481073 9 1 0 -2.223079 0.000000 0.514731 10 1 0 -2.201258 0.000000 4.023160 11 1 0 -0.082895 -0.000000 5.309001 12 1 0 2.101890 -0.000000 4.126631 13 1 0 2.145139 -0.000000 1.651907 14 8 0 -0.994635 0.000000 -0.717658 15 8 0 1.237851 -0.000000 -0.587686 16 1 0 1.097653 -0.000000 -1.547296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461811 0.000000 3 C 2.504989 1.404950 0.000000 4 C 3.768641 2.422349 1.379902 0.000000 5 C 4.247378 2.785786 2.398588 1.399643 0.000000 6 C 3.757559 2.428013 2.787459 2.421401 1.381872 7 C 2.476974 1.414705 2.433648 2.806542 2.410287 8 O 2.850951 2.420026 3.679791 4.147361 3.615645 9 H 2.300462 2.418090 3.811055 4.567246 4.297732 10 H 4.611444 3.400485 3.869791 3.410428 2.155804 11 H 5.331201 3.869645 3.379863 2.153621 1.083862 12 H 4.643763 3.404129 2.140956 1.082208 2.159125 13 H 2.709464 2.144804 1.081513 2.141950 3.385832 14 O 1.225703 2.380853 3.639619 4.800524 5.031677 15 O 1.348498 2.370485 2.771310 4.151197 4.983788 16 H 1.871575 3.179333 3.732198 5.111007 5.886740 6 7 8 9 10 6 C 0.000000 7 C 1.398984 0.000000 8 O 2.348492 1.341646 0.000000 9 H 3.160781 1.888513 0.984047 0.000000 10 H 1.082435 2.136129 2.550554 3.508497 0.000000 11 H 2.132459 3.388142 4.479214 5.250278 2.478073 12 H 3.399521 3.888724 5.229365 5.634819 4.304392 13 H 3.868897 3.407163 4.557247 4.513812 4.951162 14 O 4.244660 2.848176 2.614302 1.740074 4.891962 15 O 4.798497 3.663917 4.192684 3.632267 5.752163 16 H 5.581531 4.344091 4.633246 3.908864 6.474009 11 12 13 14 15 11 H 0.000000 12 H 2.484207 0.000000 13 H 4.282344 2.475102 0.000000 14 O 6.095235 5.749400 3.933575 0.000000 15 O 6.042788 4.792844 2.416391 2.236267 0.000000 16 H 6.957191 5.762113 3.366322 2.250771 0.969797 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152991 1.214905 -0.000000 2 6 0 0.000000 0.316293 -0.000000 3 6 0 1.317917 0.803098 0.000000 4 6 0 2.392545 -0.062526 0.000000 5 6 0 2.160181 -1.442746 0.000000 6 6 0 0.874319 -1.948837 0.000000 7 6 0 -0.222769 -1.080763 -0.000000 8 8 0 -1.451096 -1.620418 -0.000000 9 1 0 -2.100716 -0.881269 -0.000000 10 1 0 0.684730 -3.014540 0.000000 11 1 0 2.999158 -2.128949 0.000000 12 1 0 3.404124 0.322028 0.000000 13 1 0 1.475312 1.873096 0.000000 14 8 0 -2.321464 0.844746 -0.000000 15 8 0 -0.850356 2.529005 -0.000000 16 1 0 -1.694496 3.006430 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3513230 1.2248863 0.8053509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.6145793318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.40D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000458 Ang= -0.05 deg. Initial guess orbital symmetries: 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") (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') 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(RB3LYP) = -496.218953449 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209671 -0.000000000 -0.000082151 2 6 -0.000006235 -0.000000000 0.000040628 3 6 -0.000033010 0.000000000 0.000025077 4 6 -0.000000498 0.000000000 -0.000032400 5 6 -0.000015849 -0.000000000 0.000012362 6 6 0.000000239 -0.000000000 0.000003318 7 6 0.000042051 -0.000000000 0.000019421 8 8 -0.000021764 0.000000000 -0.000012980 9 1 -0.000003912 0.000000000 -0.000008526 10 1 -0.000001854 0.000000000 -0.000003532 11 1 0.000001731 -0.000000000 -0.000000515 12 1 0.000003112 0.000000000 -0.000002943 13 1 0.000010855 -0.000000000 -0.000005390 14 8 0.000026101 -0.000000000 0.000028648 15 8 -0.000262743 0.000000000 0.000046302 16 1 0.000052107 -0.000000000 -0.000027317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262743 RMS 0.000052991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199709 RMS 0.000029818 Search for a local minimum. Step number 8 out of a maximum of 81 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 3 4 5 6 7 8 DE= -1.04D-06 DEPred=-8.64D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-03 DXNew= 1.4270D+00 6.7696D-03 Trust test= 1.20D+00 RLast= 2.26D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01189 0.01595 0.01742 0.01978 0.02081 Eigenvalues --- 0.02158 0.02161 0.02204 0.02218 0.02238 Eigenvalues --- 0.02273 0.02446 0.02481 0.15683 0.16000 Eigenvalues --- 0.16000 0.16009 0.16062 0.16384 0.21944 Eigenvalues --- 0.22461 0.23827 0.24717 0.25716 0.29683 Eigenvalues --- 0.35412 0.35533 0.35697 0.35717 0.36518 Eigenvalues --- 0.39788 0.42890 0.44144 0.45112 0.45758 Eigenvalues --- 0.47660 0.48578 0.49141 0.50788 0.55834 Eigenvalues --- 0.72034 0.94180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.07526091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31251 -0.29479 -0.01772 Iteration 1 RMS(Cart)= 0.00012332 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.03D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76242 0.00003 0.00021 -0.00006 0.00016 2.76258 R2 2.31624 -0.00004 -0.00001 -0.00003 -0.00003 2.31621 R3 2.54829 -0.00020 -0.00035 -0.00021 -0.00056 2.54774 R4 2.65497 -0.00002 0.00011 -0.00015 -0.00004 2.65493 R5 2.67341 -0.00001 0.00007 -0.00005 0.00002 2.67343 R6 2.60764 -0.00002 -0.00002 -0.00005 -0.00007 2.60757 R7 2.04376 0.00001 -0.00004 0.00008 0.00004 2.04380 R8 2.64494 0.00001 -0.00001 0.00004 0.00003 2.64498 R9 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 R10 2.61136 -0.00001 -0.00002 0.00000 -0.00002 2.61134 R11 2.04820 -0.00000 0.00001 -0.00001 -0.00000 2.04820 R12 2.64370 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R13 2.04551 -0.00000 -0.00001 0.00000 -0.00000 2.04550 R14 2.53534 0.00003 0.00002 0.00004 0.00006 2.53541 R15 1.85958 0.00001 0.00008 -0.00003 0.00005 1.85963 R16 1.83265 0.00002 0.00001 0.00001 0.00002 1.83267 A1 2.17277 -0.00004 -0.00004 -0.00016 -0.00019 2.17257 A2 2.00648 0.00006 -0.00014 0.00024 0.00010 2.00658 A3 2.10394 -0.00002 0.00018 -0.00008 0.00010 2.10403 A4 2.12573 0.00002 0.00028 -0.00016 0.00012 2.12584 A5 2.07471 -0.00002 -0.00012 0.00007 -0.00005 2.07466 A6 2.08275 -0.00000 -0.00016 0.00009 -0.00007 2.08268 A7 2.10967 0.00000 0.00007 -0.00004 0.00003 2.10970 A8 2.07068 -0.00000 -0.00006 0.00003 -0.00002 2.07065 A9 2.10284 -0.00000 -0.00001 0.00000 -0.00000 2.10283 A10 2.08210 0.00001 0.00003 0.00002 0.00005 2.08215 A11 2.10022 -0.00001 0.00000 -0.00006 -0.00006 2.10016 A12 2.10086 0.00000 -0.00003 0.00004 0.00001 2.10087 A13 2.11255 -0.00001 -0.00003 -0.00003 -0.00005 2.11249 A14 2.08957 0.00000 0.00001 -0.00000 0.00001 2.08958 A15 2.08107 0.00001 0.00002 0.00003 0.00004 2.08111 A16 2.09725 -0.00001 -0.00000 -0.00002 -0.00002 2.09723 A17 2.12182 0.00001 -0.00002 0.00006 0.00003 2.12185 A18 2.06412 -0.00000 0.00003 -0.00004 -0.00002 2.06411 A19 2.08206 0.00001 0.00010 -0.00004 0.00006 2.08212 A20 2.14288 -0.00001 -0.00006 0.00006 0.00000 2.14288 A21 2.05825 -0.00000 -0.00003 -0.00003 -0.00006 2.05819 A22 1.87786 0.00001 0.00000 0.00003 0.00004 1.87790 A23 1.85917 0.00010 0.00044 0.00019 0.00063 1.85980 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.037616D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 -DE/DX = 0.0 ! ! R2 R(1,14) 1.2257 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3485 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.4049 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4147 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3799 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3996 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3819 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0824 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3416 -DE/DX = 0.0 ! ! R15 R(8,9) 0.984 -DE/DX = 0.0 ! ! R16 R(15,16) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,14) 124.4905 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.9629 -DE/DX = 0.0001 ! ! A3 A(14,1,15) 120.5466 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7951 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.872 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.3328 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8753 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.6411 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.4837 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2955 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.3338 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.3707 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.04 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.7236 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.2364 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.1634 -DE/DX = 0.0 ! ! A17 A(5,6,10) 121.5711 -DE/DX = 0.0 ! ! A18 A(7,6,10) 118.2655 -DE/DX = 0.0 ! ! A19 A(2,7,6) 119.293 -DE/DX = 0.0 ! ! A20 A(2,7,8) 122.7778 -DE/DX = 0.0 ! ! A21 A(6,7,8) 117.9292 -DE/DX = 0.0 ! ! A22 A(7,8,9) 107.5935 -DE/DX = 0.0 ! ! A23 A(1,15,16) 106.5225 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D6 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(11,5,6,10) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(10,6,7,2) 180.0 -DE/DX = 0.0 ! ! D30 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(2,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014056 0.000000 -0.021318 2 6 0 0.010781 0.000000 1.440490 3 6 0 1.203239 -0.000000 2.183408 4 6 0 1.177994 -0.000000 3.563080 5 6 0 -0.054970 -0.000000 4.225499 6 6 0 -1.243018 -0.000000 3.519729 7 6 0 -1.229605 0.000000 2.120810 8 8 0 -2.408905 0.000000 1.481073 9 1 0 -2.223079 0.000000 0.514731 10 1 0 -2.201258 -0.000000 4.023160 11 1 0 -0.082895 -0.000000 5.309001 12 1 0 2.101890 -0.000000 4.126631 13 1 0 2.145139 -0.000000 1.651907 14 8 0 -0.994635 0.000000 -0.717658 15 8 0 1.237851 0.000000 -0.587686 16 1 0 1.097653 0.000000 -1.547296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461811 0.000000 3 C 2.504989 1.404950 0.000000 4 C 3.768641 2.422349 1.379902 0.000000 5 C 4.247378 2.785786 2.398588 1.399643 0.000000 6 C 3.757559 2.428013 2.787459 2.421401 1.381872 7 C 2.476974 1.414705 2.433648 2.806542 2.410287 8 O 2.850951 2.420026 3.679791 4.147361 3.615645 9 H 2.300462 2.418090 3.811055 4.567246 4.297732 10 H 4.611444 3.400485 3.869791 3.410428 2.155804 11 H 5.331201 3.869645 3.379863 2.153621 1.083862 12 H 4.643763 3.404129 2.140956 1.082208 2.159125 13 H 2.709464 2.144804 1.081513 2.141950 3.385832 14 O 1.225703 2.380853 3.639619 4.800524 5.031677 15 O 1.348498 2.370485 2.771310 4.151197 4.983788 16 H 1.871575 3.179333 3.732198 5.111007 5.886740 6 7 8 9 10 6 C 0.000000 7 C 1.398984 0.000000 8 O 2.348492 1.341646 0.000000 9 H 3.160781 1.888513 0.984047 0.000000 10 H 1.082435 2.136129 2.550554 3.508497 0.000000 11 H 2.132459 3.388142 4.479214 5.250278 2.478073 12 H 3.399521 3.888724 5.229365 5.634819 4.304392 13 H 3.868897 3.407163 4.557247 4.513812 4.951162 14 O 4.244660 2.848176 2.614302 1.740074 4.891962 15 O 4.798497 3.663917 4.192684 3.632267 5.752163 16 H 5.581531 4.344091 4.633246 3.908864 6.474009 11 12 13 14 15 11 H 0.000000 12 H 2.484207 0.000000 13 H 4.282344 2.475102 0.000000 14 O 6.095235 5.749400 3.933575 0.000000 15 O 6.042788 4.792844 2.416391 2.236267 0.000000 16 H 6.957191 5.762113 3.366322 2.250771 0.969797 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152991 1.214905 0.000000 2 6 0 -0.000000 0.316293 0.000000 3 6 0 1.317917 0.803098 0.000000 4 6 0 2.392545 -0.062526 0.000000 5 6 0 2.160181 -1.442746 -0.000000 6 6 0 0.874319 -1.948837 -0.000000 7 6 0 -0.222769 -1.080763 -0.000000 8 8 0 -1.451096 -1.620418 -0.000000 9 1 0 -2.100716 -0.881269 -0.000000 10 1 0 0.684730 -3.014540 -0.000000 11 1 0 2.999158 -2.128949 -0.000000 12 1 0 3.404124 0.322028 0.000000 13 1 0 1.475312 1.873096 0.000000 14 8 0 -2.321464 0.844746 0.000000 15 8 0 -0.850356 2.529005 0.000000 16 1 0 -1.694496 3.006430 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3513230 1.2248863 0.8053509 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19159 -19.15605 -19.13804 -10.32984 -10.25951 Alpha occ. eigenvalues -- -10.20215 -10.19682 -10.19670 -10.18391 -10.18325 Alpha occ. eigenvalues -- -1.13521 -1.07757 -1.03934 -0.87586 -0.79018 Alpha occ. eigenvalues -- -0.76061 -0.68398 -0.63706 -0.61969 -0.55708 Alpha occ. eigenvalues -- -0.53601 -0.51849 -0.49158 -0.47917 -0.47534 Alpha occ. eigenvalues -- -0.45321 -0.42537 -0.42317 -0.40677 -0.39214 Alpha occ. eigenvalues -- -0.36494 -0.35708 -0.34882 -0.30746 -0.28028 Alpha occ. eigenvalues -- -0.24450 Alpha virt. eigenvalues -- -0.07033 -0.01762 -0.00788 0.00615 0.02352 Alpha virt. eigenvalues -- 0.02853 0.02881 0.04399 0.04556 0.05487 Alpha virt. eigenvalues -- 0.06763 0.07562 0.07760 0.08783 0.09177 Alpha virt. eigenvalues -- 0.11890 0.11986 0.12918 0.13029 0.13910 Alpha virt. eigenvalues -- 0.14030 0.14710 0.16043 0.16371 0.16569 Alpha virt. eigenvalues -- 0.16786 0.17821 0.18654 0.19060 0.20007 Alpha virt. eigenvalues -- 0.20032 0.20734 0.21647 0.22082 0.22734 Alpha virt. eigenvalues -- 0.22928 0.23595 0.24815 0.24871 0.25658 Alpha virt. eigenvalues -- 0.26384 0.26649 0.27638 0.27943 0.29159 Alpha virt. eigenvalues -- 0.29966 0.30946 0.31158 0.32623 0.33492 Alpha virt. eigenvalues -- 0.34764 0.36451 0.37203 0.38776 0.40755 Alpha virt. eigenvalues -- 0.42448 0.44467 0.45858 0.47010 0.48689 Alpha virt. eigenvalues -- 0.50033 0.51106 0.51907 0.52227 0.52793 Alpha virt. eigenvalues -- 0.52928 0.55550 0.56222 0.57098 0.57340 Alpha virt. eigenvalues -- 0.59143 0.59814 0.61895 0.62163 0.62413 Alpha virt. eigenvalues -- 0.63339 0.64232 0.66549 0.67882 0.69264 Alpha virt. eigenvalues -- 0.70540 0.71425 0.72378 0.74105 0.75198 Alpha virt. eigenvalues -- 0.77096 0.77981 0.79518 0.79576 0.79902 Alpha virt. eigenvalues -- 0.82170 0.82899 0.83050 0.84792 0.86193 Alpha virt. eigenvalues -- 0.88249 0.91688 0.95398 0.96857 0.97426 Alpha virt. eigenvalues -- 0.98224 1.01057 1.02916 1.03190 1.03716 Alpha virt. eigenvalues -- 1.07355 1.08745 1.11135 1.12574 1.12826 Alpha virt. eigenvalues -- 1.14160 1.15322 1.16163 1.17922 1.17931 Alpha virt. eigenvalues -- 1.21145 1.24303 1.25234 1.27049 1.29183 Alpha virt. eigenvalues -- 1.29622 1.31606 1.31943 1.33644 1.34269 Alpha virt. eigenvalues -- 1.36914 1.37911 1.38580 1.45212 1.47334 Alpha virt. eigenvalues -- 1.50309 1.52844 1.53846 1.54396 1.56012 Alpha virt. eigenvalues -- 1.57460 1.58901 1.60599 1.63736 1.67058 Alpha virt. eigenvalues -- 1.67728 1.70464 1.76311 1.79270 1.80912 Alpha virt. eigenvalues -- 1.82803 1.87550 1.88365 1.91394 1.91698 Alpha virt. eigenvalues -- 1.99347 2.03619 2.04120 2.08105 2.10742 Alpha virt. eigenvalues -- 2.14053 2.18866 2.22569 2.25290 2.29955 Alpha virt. eigenvalues -- 2.33075 2.35514 2.40538 2.45300 2.50148 Alpha virt. eigenvalues -- 2.60413 2.62258 2.62870 2.63646 2.65660 Alpha virt. eigenvalues -- 2.67995 2.69156 2.71729 2.74141 2.76049 Alpha virt. eigenvalues -- 2.76142 2.77452 2.81179 2.82689 2.84027 Alpha virt. eigenvalues -- 2.88457 2.90638 2.92918 2.95072 3.03153 Alpha virt. eigenvalues -- 3.06931 3.07769 3.09926 3.12027 3.13373 Alpha virt. eigenvalues -- 3.16413 3.23012 3.24614 3.26253 3.26789 Alpha virt. eigenvalues -- 3.30172 3.30339 3.32743 3.34382 3.38145 Alpha virt. eigenvalues -- 3.40279 3.42912 3.44203 3.45238 3.50340 Alpha virt. eigenvalues -- 3.52495 3.54780 3.56068 3.58222 3.58264 Alpha virt. eigenvalues -- 3.60517 3.60886 3.61533 3.67328 3.68115 Alpha virt. eigenvalues -- 3.70687 3.74280 3.76150 3.76314 3.78633 Alpha virt. eigenvalues -- 3.84526 3.85754 3.91565 3.93548 3.94430 Alpha virt. eigenvalues -- 3.99200 4.03198 4.05577 4.11251 4.17240 Alpha virt. eigenvalues -- 4.43111 4.55547 4.62750 4.77692 4.85612 Alpha virt. eigenvalues -- 4.94468 5.01254 5.03326 5.24996 5.29689 Alpha virt. eigenvalues -- 5.52673 5.59429 5.84855 5.98170 6.12616 Alpha virt. eigenvalues -- 6.73451 6.78596 6.85025 6.94654 6.96560 Alpha virt. eigenvalues -- 6.96621 7.00941 7.05653 7.05916 7.14986 Alpha virt. eigenvalues -- 7.24238 7.29059 7.33341 7.36551 7.43418 Alpha virt. eigenvalues -- 23.68628 23.95210 24.00712 24.06787 24.13305 Alpha virt. eigenvalues -- 24.15819 24.17845 49.91716 50.00910 50.07082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275415 -0.148198 0.144583 -0.169542 0.007174 -0.207449 2 C -0.148198 6.617440 -0.578950 0.332564 -0.593233 0.099031 3 C 0.144583 -0.578950 9.046198 -1.698665 0.300974 -0.787401 4 C -0.169542 0.332564 -1.698665 6.756291 0.272174 0.463228 5 C 0.007174 -0.593233 0.300974 0.272174 5.341181 0.218792 6 C -0.207449 0.099031 -0.787401 0.463228 0.218792 7.023923 7 C 0.032106 -0.575474 -0.152498 -0.258183 0.284190 -1.215071 8 O 0.019356 -0.104684 -0.038668 -0.009611 -0.017774 -0.335958 9 H -0.037997 -0.036082 -0.013616 0.000181 0.002920 0.103036 10 H -0.000204 0.028383 -0.007072 0.023173 -0.088663 0.500495 11 H 0.000307 0.001987 0.010781 -0.054213 0.423264 -0.060070 12 H 0.003805 0.035379 -0.062092 0.428557 -0.078074 0.029285 13 H -0.000922 -0.082102 0.468933 -0.060080 0.028091 -0.006725 14 O 0.288387 0.065475 0.003507 0.021947 -0.004494 0.083061 15 O 0.106321 0.225257 -0.200700 0.075043 -0.002448 -0.002513 16 H 0.042029 -0.055441 0.000781 -0.011250 0.000111 0.003921 7 8 9 10 11 12 1 C 0.032106 0.019356 -0.037997 -0.000204 0.000307 0.003805 2 C -0.575474 -0.104684 -0.036082 0.028383 0.001987 0.035379 3 C -0.152498 -0.038668 -0.013616 -0.007072 0.010781 -0.062092 4 C -0.258183 -0.009611 0.000181 0.023173 -0.054213 0.428557 5 C 0.284190 -0.017774 0.002920 -0.088663 0.423264 -0.078074 6 C -1.215071 -0.335958 0.103036 0.500495 -0.060070 0.029285 7 C 8.059732 0.532561 -0.037645 -0.110114 0.014170 -0.016016 8 O 0.532561 8.206370 0.266857 0.001710 -0.000579 0.000196 9 H -0.037645 0.266857 0.335705 0.000532 0.000029 -0.000005 10 H -0.110114 0.001710 0.000532 0.555929 -0.006270 -0.000351 11 H 0.014170 -0.000579 0.000029 -0.006270 0.583477 -0.005140 12 H -0.016016 0.000196 -0.000005 -0.000351 -0.005140 0.582323 13 H -0.013756 -0.000309 -0.000032 0.000085 -0.000420 -0.005440 14 O -0.170594 -0.015584 0.047984 -0.000015 -0.000002 0.000006 15 O 0.027321 -0.000775 0.001800 0.000042 -0.000007 0.000026 16 H 0.015438 -0.000556 0.000648 -0.000001 0.000000 -0.000002 13 14 15 16 1 C -0.000922 0.288387 0.106321 0.042029 2 C -0.082102 0.065475 0.225257 -0.055441 3 C 0.468933 0.003507 -0.200700 0.000781 4 C -0.060080 0.021947 0.075043 -0.011250 5 C 0.028091 -0.004494 -0.002448 0.000111 6 C -0.006725 0.083061 -0.002513 0.003921 7 C -0.013756 -0.170594 0.027321 0.015438 8 O -0.000309 -0.015584 -0.000775 -0.000556 9 H -0.000032 0.047984 0.001800 0.000648 10 H 0.000085 -0.000015 0.000042 -0.000001 11 H -0.000420 -0.000002 -0.000007 0.000000 12 H -0.005440 0.000006 0.000026 -0.000002 13 H 0.548908 -0.000316 0.008448 -0.000489 14 O -0.000316 8.332000 -0.078099 0.015853 15 O 0.008448 -0.078099 8.035249 0.240686 16 H -0.000489 0.015853 0.240686 0.431172 Mulliken charges: 1 1 C 0.644829 2 C 0.768649 3 C -0.436097 4 C -0.111614 5 C -0.094184 6 C 0.090417 7 C -0.416167 8 O -0.502553 9 H 0.365687 10 H 0.102342 11 H 0.092687 12 H 0.087544 13 H 0.116125 14 O -0.589116 15 O -0.435650 16 H 0.317101 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.644829 2 C 0.768649 3 C -0.319972 4 C -0.024070 5 C -0.001497 6 C 0.192759 7 C -0.416167 8 O -0.136866 14 O -0.589116 15 O -0.118549 Electronic spatial extent (au): = 1347.2038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7002 Y= 1.3921 Z= 0.0000 Tot= 2.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6686 YY= -51.4081 ZZ= -60.1187 XY= -5.9974 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0632 YY= 4.3237 ZZ= -4.3869 XY= -5.9974 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2578 YYY= 25.4998 ZZZ= -0.0000 XYY= -10.5825 XXY= 6.6728 XXZ= -0.0000 XZZ= -11.5644 YZZ= 5.0051 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.3276 YYYY= -676.9242 ZZZZ= -64.3975 XXXY= 112.0081 XXXZ= -0.0000 YYYX= 34.7474 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -235.2752 XXZZ= -172.9636 YYZZ= -147.6718 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 42.6653 N-N= 5.036145793318D+02 E-N=-2.168177909345D+03 KE= 4.943779907339D+02 Symmetry A' KE= 4.749275774755D+02 Symmetry A" KE= 1.945041325832D+01 B after Tr= -0.023950 -0.000000 0.043621 Rot= 1.000000 0.000000 -0.000857 -0.000000 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 O,7,B7,2,A6,3,D5,0 H,8,B8,7,A7,2,D6,0 H,6,B9,7,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 O,1,B13,2,A12,3,D11,0 O,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 Variables: B1=1.46181121 B2=1.40494972 B3=1.37990239 B4=1.39964331 B5=1.38187177 B6=1.41470506 B7=1.34164602 B8=0.984047 B9=1.0824352 B10=1.08386157 B11=1.08220772 B12=1.08151274 B13=1.2257027 B14=1.34849825 B15=0.96979748 A1=121.79510505 A2=120.8752677 A3=119.29548857 A4=121.03995043 A5=119.33284513 A6=122.77778117 A7=107.59353684 A8=118.26548068 A9=119.72360731 A10=120.37066252 A11=120.48366957 A12=124.49047148 A13=114.96293082 A14=106.52245988 D1=180. D2=0. D3=0. D4=0. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H6O3\BESSELMAN\02-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6O3 sal icylic acid\\0,1\C,0.0140563098,0.,-0.0213177483\C,0.0107805575,0.,1.4 404897868\C,1.2032385061,0.,2.1834081996\C,1.1779944921,0.,3.563079659 1\C,-0.0549700451,0.,4.2254993571\C,-1.2430180854,0.,3.5197292521\C,-1 .2296045549,0.,2.1208097071\O,-2.4089054828,0.,1.481072752\H,-2.223079 2284,0.,0.514730623\H,-2.2012577312,0.,4.0231602161\H,-0.0828949893,0. ,5.309001137\H,2.1018900602,0.,4.1266313667\H,2.145138778,0.,1.6519068 456\O,-0.9946349382,0.,-0.7176575119\O,1.2378514737,0.,-0.5876859443\H ,1.0976529122,0.,-1.5472960283\\Version=ES64L-G16RevC.01\State=1-A'\HF =-496.2189534\RMSD=4.295e-09\RMSF=5.299e-05\Dipole=0.8427541,0.,0.1927 925\Quadrupole=-2.2944846,-3.2615662,5.5560508,0.,-2.6424525,0.\PG=CS [SG(C7H6O3)]\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 38 minutes 44.6 seconds. Elapsed time: 0 days 0 hours 39 minutes 13.6 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 17:37:06 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.chk" --------------------- C7H6O3 salicylic acid --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0140563098,0.,-0.0213177483 C,0,0.0107805575,0.,1.4404897868 C,0,1.2032385061,0.,2.1834081996 C,0,1.1779944921,0.,3.5630796591 C,0,-0.0549700451,0.,4.2254993571 C,0,-1.2430180854,0.,3.5197292521 C,0,-1.2296045549,0.,2.1208097071 O,0,-2.4089054828,0.,1.481072752 H,0,-2.2230792284,0.,0.514730623 H,0,-2.2012577312,0.,4.0231602161 H,0,-0.0828949893,0.,5.309001137 H,0,2.1018900602,0.,4.1266313667 H,0,2.145138778,0.,1.6519068456 O,0,-0.9946349382,0.,-0.7176575119 O,0,1.2378514737,0.,-0.5876859443 H,0,1.0976529122,0.,-1.5472960283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.2257 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3485 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4049 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4147 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3799 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0815 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3996 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.399 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0824 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3416 calculate D2E/DX2 analytically ! ! R15 R(8,9) 0.984 calculate D2E/DX2 analytically ! ! R16 R(15,16) 0.9698 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 124.4905 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.9629 calculate D2E/DX2 analytically ! ! A3 A(14,1,15) 120.5466 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7951 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.872 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.3328 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8753 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 118.6411 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.4837 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2955 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.3338 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.3707 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.04 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.7236 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.2364 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.1634 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 121.5711 calculate D2E/DX2 analytically ! ! A18 A(7,6,10) 118.2655 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 119.293 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 122.7778 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 117.9292 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 107.5935 calculate D2E/DX2 analytically ! ! A23 A(1,15,16) 106.5225 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D6 D(14,1,15,16) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D31 D(2,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.014056 0.000000 -0.021318 2 6 0 0.010781 0.000000 1.440490 3 6 0 1.203239 -0.000000 2.183408 4 6 0 1.177994 -0.000000 3.563080 5 6 0 -0.054970 -0.000000 4.225499 6 6 0 -1.243018 -0.000000 3.519729 7 6 0 -1.229605 -0.000000 2.120810 8 8 0 -2.408905 0.000000 1.481073 9 1 0 -2.223079 0.000000 0.514731 10 1 0 -2.201258 -0.000000 4.023160 11 1 0 -0.082895 -0.000000 5.309001 12 1 0 2.101890 -0.000000 4.126631 13 1 0 2.145139 -0.000000 1.651907 14 8 0 -0.994635 0.000000 -0.717658 15 8 0 1.237851 0.000000 -0.587686 16 1 0 1.097653 0.000000 -1.547296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461811 0.000000 3 C 2.504989 1.404950 0.000000 4 C 3.768641 2.422349 1.379902 0.000000 5 C 4.247378 2.785786 2.398588 1.399643 0.000000 6 C 3.757559 2.428013 2.787459 2.421401 1.381872 7 C 2.476974 1.414705 2.433648 2.806542 2.410287 8 O 2.850951 2.420026 3.679791 4.147361 3.615645 9 H 2.300462 2.418090 3.811055 4.567246 4.297732 10 H 4.611444 3.400485 3.869791 3.410428 2.155804 11 H 5.331201 3.869645 3.379863 2.153621 1.083862 12 H 4.643763 3.404129 2.140956 1.082208 2.159125 13 H 2.709464 2.144804 1.081513 2.141950 3.385832 14 O 1.225703 2.380853 3.639619 4.800524 5.031677 15 O 1.348498 2.370485 2.771310 4.151197 4.983788 16 H 1.871575 3.179333 3.732198 5.111007 5.886740 6 7 8 9 10 6 C 0.000000 7 C 1.398984 0.000000 8 O 2.348492 1.341646 0.000000 9 H 3.160781 1.888513 0.984047 0.000000 10 H 1.082435 2.136129 2.550554 3.508497 0.000000 11 H 2.132459 3.388142 4.479214 5.250278 2.478073 12 H 3.399521 3.888724 5.229365 5.634819 4.304392 13 H 3.868897 3.407163 4.557247 4.513812 4.951162 14 O 4.244660 2.848176 2.614302 1.740074 4.891962 15 O 4.798497 3.663917 4.192684 3.632267 5.752163 16 H 5.581531 4.344091 4.633246 3.908864 6.474009 11 12 13 14 15 11 H 0.000000 12 H 2.484207 0.000000 13 H 4.282344 2.475102 0.000000 14 O 6.095235 5.749400 3.933575 0.000000 15 O 6.042788 4.792844 2.416391 2.236267 0.000000 16 H 6.957191 5.762113 3.366322 2.250771 0.969797 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152991 1.214905 0.000000 2 6 0 0.000000 0.316293 0.000000 3 6 0 1.317917 0.803098 -0.000000 4 6 0 2.392545 -0.062526 -0.000000 5 6 0 2.160181 -1.442746 -0.000000 6 6 0 0.874319 -1.948837 -0.000000 7 6 0 -0.222769 -1.080763 -0.000000 8 8 0 -1.451096 -1.620418 -0.000000 9 1 0 -2.100716 -0.881269 0.000000 10 1 0 0.684730 -3.014540 -0.000000 11 1 0 2.999158 -2.128949 -0.000000 12 1 0 3.404124 0.322028 -0.000000 13 1 0 1.475312 1.873096 0.000000 14 8 0 -2.321464 0.844746 0.000000 15 8 0 -0.850356 2.529005 0.000000 16 1 0 -1.694496 3.006430 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3513230 1.2248863 0.8053509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.6145793318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.40D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199148/Gau-1601045.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 orbital symmetries: 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") (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') 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(RB3LYP) = -496.218953449 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.14723126D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.91D-14 1.96D-09 XBig12= 1.58D+02 8.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.91D-14 1.96D-09 XBig12= 4.12D+01 1.09D+00. 48 vectors produced by pass 2 Test12= 1.91D-14 1.96D-09 XBig12= 5.62D-01 1.06D-01. 48 vectors produced by pass 3 Test12= 1.91D-14 1.96D-09 XBig12= 2.32D-03 8.58D-03. 48 vectors produced by pass 4 Test12= 1.91D-14 1.96D-09 XBig12= 9.46D-06 4.72D-04. 46 vectors produced by pass 5 Test12= 1.91D-14 1.96D-09 XBig12= 1.64D-08 1.76D-05. 20 vectors produced by pass 6 Test12= 1.91D-14 1.96D-09 XBig12= 2.44D-11 4.97D-07. 3 vectors produced by pass 7 Test12= 1.91D-14 1.96D-09 XBig12= 3.69D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 309 with 51 vectors. Isotropic polarizability for W= 0.000000 94.33 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: 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19159 -19.15605 -19.13804 -10.32984 -10.25951 Alpha occ. eigenvalues -- -10.20215 -10.19682 -10.19670 -10.18391 -10.18325 Alpha occ. eigenvalues -- -1.13521 -1.07757 -1.03934 -0.87586 -0.79018 Alpha occ. eigenvalues -- -0.76061 -0.68398 -0.63706 -0.61969 -0.55708 Alpha occ. eigenvalues -- -0.53601 -0.51849 -0.49158 -0.47917 -0.47534 Alpha occ. eigenvalues -- -0.45321 -0.42537 -0.42317 -0.40677 -0.39214 Alpha occ. eigenvalues -- -0.36494 -0.35708 -0.34882 -0.30746 -0.28028 Alpha occ. eigenvalues -- -0.24450 Alpha virt. eigenvalues -- -0.07033 -0.01762 -0.00788 0.00615 0.02352 Alpha virt. eigenvalues -- 0.02853 0.02881 0.04399 0.04556 0.05487 Alpha virt. eigenvalues -- 0.06763 0.07562 0.07760 0.08783 0.09177 Alpha virt. eigenvalues -- 0.11890 0.11986 0.12918 0.13029 0.13910 Alpha virt. eigenvalues -- 0.14030 0.14710 0.16043 0.16371 0.16569 Alpha virt. eigenvalues -- 0.16786 0.17821 0.18654 0.19060 0.20007 Alpha virt. eigenvalues -- 0.20032 0.20734 0.21647 0.22082 0.22734 Alpha virt. eigenvalues -- 0.22928 0.23595 0.24815 0.24871 0.25658 Alpha virt. eigenvalues -- 0.26384 0.26649 0.27638 0.27943 0.29159 Alpha virt. eigenvalues -- 0.29966 0.30946 0.31158 0.32623 0.33492 Alpha virt. eigenvalues -- 0.34764 0.36451 0.37203 0.38776 0.40755 Alpha virt. eigenvalues -- 0.42448 0.44467 0.45858 0.47010 0.48689 Alpha virt. eigenvalues -- 0.50033 0.51106 0.51907 0.52227 0.52793 Alpha virt. eigenvalues -- 0.52928 0.55550 0.56222 0.57098 0.57340 Alpha virt. eigenvalues -- 0.59143 0.59814 0.61895 0.62163 0.62413 Alpha virt. eigenvalues -- 0.63339 0.64232 0.66549 0.67882 0.69264 Alpha virt. eigenvalues -- 0.70540 0.71425 0.72378 0.74105 0.75198 Alpha virt. eigenvalues -- 0.77096 0.77981 0.79518 0.79576 0.79902 Alpha virt. eigenvalues -- 0.82170 0.82899 0.83050 0.84792 0.86193 Alpha virt. eigenvalues -- 0.88249 0.91688 0.95398 0.96857 0.97426 Alpha virt. eigenvalues -- 0.98224 1.01057 1.02916 1.03190 1.03716 Alpha virt. eigenvalues -- 1.07355 1.08745 1.11135 1.12574 1.12826 Alpha virt. eigenvalues -- 1.14160 1.15322 1.16163 1.17922 1.17931 Alpha virt. eigenvalues -- 1.21145 1.24303 1.25234 1.27049 1.29183 Alpha virt. eigenvalues -- 1.29622 1.31606 1.31943 1.33644 1.34269 Alpha virt. eigenvalues -- 1.36914 1.37911 1.38580 1.45212 1.47334 Alpha virt. eigenvalues -- 1.50309 1.52844 1.53846 1.54396 1.56012 Alpha virt. eigenvalues -- 1.57460 1.58901 1.60599 1.63736 1.67058 Alpha virt. eigenvalues -- 1.67728 1.70464 1.76311 1.79270 1.80912 Alpha virt. eigenvalues -- 1.82803 1.87550 1.88365 1.91394 1.91698 Alpha virt. eigenvalues -- 1.99347 2.03619 2.04120 2.08105 2.10742 Alpha virt. eigenvalues -- 2.14053 2.18866 2.22569 2.25290 2.29955 Alpha virt. eigenvalues -- 2.33075 2.35514 2.40538 2.45300 2.50148 Alpha virt. eigenvalues -- 2.60413 2.62258 2.62870 2.63646 2.65660 Alpha virt. eigenvalues -- 2.67995 2.69156 2.71729 2.74141 2.76049 Alpha virt. eigenvalues -- 2.76142 2.77452 2.81179 2.82689 2.84027 Alpha virt. eigenvalues -- 2.88457 2.90638 2.92918 2.95072 3.03153 Alpha virt. eigenvalues -- 3.06931 3.07769 3.09926 3.12027 3.13373 Alpha virt. eigenvalues -- 3.16413 3.23012 3.24614 3.26253 3.26789 Alpha virt. eigenvalues -- 3.30172 3.30339 3.32743 3.34382 3.38145 Alpha virt. eigenvalues -- 3.40279 3.42912 3.44203 3.45238 3.50340 Alpha virt. eigenvalues -- 3.52495 3.54780 3.56068 3.58222 3.58264 Alpha virt. eigenvalues -- 3.60517 3.60886 3.61533 3.67328 3.68115 Alpha virt. eigenvalues -- 3.70687 3.74280 3.76150 3.76314 3.78633 Alpha virt. eigenvalues -- 3.84526 3.85754 3.91565 3.93548 3.94430 Alpha virt. eigenvalues -- 3.99200 4.03198 4.05577 4.11251 4.17240 Alpha virt. eigenvalues -- 4.43111 4.55547 4.62750 4.77692 4.85612 Alpha virt. eigenvalues -- 4.94468 5.01254 5.03326 5.24996 5.29689 Alpha virt. eigenvalues -- 5.52673 5.59429 5.84855 5.98170 6.12616 Alpha virt. eigenvalues -- 6.73451 6.78596 6.85025 6.94654 6.96560 Alpha virt. eigenvalues -- 6.96621 7.00941 7.05653 7.05916 7.14986 Alpha virt. eigenvalues -- 7.24238 7.29059 7.33341 7.36551 7.43418 Alpha virt. eigenvalues -- 23.68628 23.95210 24.00712 24.06787 24.13305 Alpha virt. eigenvalues -- 24.15819 24.17845 49.91716 50.00910 50.07082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275415 -0.148198 0.144583 -0.169542 0.007174 -0.207449 2 C -0.148198 6.617440 -0.578950 0.332565 -0.593233 0.099031 3 C 0.144583 -0.578950 9.046198 -1.698665 0.300974 -0.787401 4 C -0.169542 0.332565 -1.698665 6.756291 0.272174 0.463228 5 C 0.007174 -0.593233 0.300974 0.272174 5.341180 0.218792 6 C -0.207449 0.099031 -0.787401 0.463228 0.218792 7.023923 7 C 0.032106 -0.575474 -0.152498 -0.258183 0.284190 -1.215072 8 O 0.019356 -0.104684 -0.038668 -0.009611 -0.017774 -0.335958 9 H -0.037997 -0.036082 -0.013616 0.000181 0.002920 0.103036 10 H -0.000204 0.028383 -0.007072 0.023173 -0.088663 0.500495 11 H 0.000307 0.001987 0.010781 -0.054213 0.423264 -0.060070 12 H 0.003805 0.035379 -0.062092 0.428557 -0.078075 0.029285 13 H -0.000922 -0.082102 0.468933 -0.060080 0.028091 -0.006725 14 O 0.288387 0.065475 0.003507 0.021947 -0.004494 0.083061 15 O 0.106321 0.225257 -0.200700 0.075043 -0.002448 -0.002513 16 H 0.042029 -0.055441 0.000781 -0.011250 0.000111 0.003921 7 8 9 10 11 12 1 C 0.032106 0.019356 -0.037997 -0.000204 0.000307 0.003805 2 C -0.575474 -0.104684 -0.036082 0.028383 0.001987 0.035379 3 C -0.152498 -0.038668 -0.013616 -0.007072 0.010781 -0.062092 4 C -0.258183 -0.009611 0.000181 0.023173 -0.054213 0.428557 5 C 0.284190 -0.017774 0.002920 -0.088663 0.423264 -0.078075 6 C -1.215072 -0.335958 0.103036 0.500495 -0.060070 0.029285 7 C 8.059732 0.532561 -0.037645 -0.110114 0.014170 -0.016016 8 O 0.532561 8.206370 0.266857 0.001710 -0.000579 0.000196 9 H -0.037645 0.266857 0.335705 0.000532 0.000029 -0.000005 10 H -0.110114 0.001710 0.000532 0.555929 -0.006270 -0.000351 11 H 0.014170 -0.000579 0.000029 -0.006270 0.583477 -0.005140 12 H -0.016016 0.000196 -0.000005 -0.000351 -0.005140 0.582323 13 H -0.013756 -0.000309 -0.000032 0.000085 -0.000420 -0.005440 14 O -0.170594 -0.015584 0.047984 -0.000015 -0.000002 0.000006 15 O 0.027321 -0.000775 0.001800 0.000042 -0.000007 0.000026 16 H 0.015438 -0.000556 0.000648 -0.000001 0.000000 -0.000002 13 14 15 16 1 C -0.000922 0.288387 0.106321 0.042029 2 C -0.082102 0.065475 0.225257 -0.055441 3 C 0.468933 0.003507 -0.200700 0.000781 4 C -0.060080 0.021947 0.075043 -0.011250 5 C 0.028091 -0.004494 -0.002448 0.000111 6 C -0.006725 0.083061 -0.002513 0.003921 7 C -0.013756 -0.170594 0.027321 0.015438 8 O -0.000309 -0.015584 -0.000775 -0.000556 9 H -0.000032 0.047984 0.001800 0.000648 10 H 0.000085 -0.000015 0.000042 -0.000001 11 H -0.000420 -0.000002 -0.000007 0.000000 12 H -0.005440 0.000006 0.000026 -0.000002 13 H 0.548908 -0.000316 0.008448 -0.000489 14 O -0.000316 8.332000 -0.078099 0.015853 15 O 0.008448 -0.078099 8.035249 0.240686 16 H -0.000489 0.015853 0.240686 0.431172 Mulliken charges: 1 1 C 0.644829 2 C 0.768649 3 C -0.436097 4 C -0.111614 5 C -0.094183 6 C 0.090416 7 C -0.416167 8 O -0.502553 9 H 0.365687 10 H 0.102342 11 H 0.092687 12 H 0.087544 13 H 0.116125 14 O -0.589116 15 O -0.435651 16 H 0.317101 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.644829 2 C 0.768649 3 C -0.319972 4 C -0.024070 5 C -0.001497 6 C 0.192758 7 C -0.416167 8 O -0.136866 14 O -0.589116 15 O -0.118549 APT charges: 1 1 C 1.399721 2 C -0.440590 3 C 0.128077 4 C -0.238552 5 C 0.146430 6 C -0.169689 7 C 0.600837 8 O -0.741614 9 H 0.398815 10 H 0.058057 11 H 0.040370 12 H 0.039028 13 H 0.069309 14 O -0.858830 15 O -0.748083 16 H 0.316714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.399721 2 C -0.440590 3 C 0.197386 4 C -0.199524 5 C 0.186800 6 C -0.111633 7 C 0.600837 8 O -0.342799 14 O -0.858830 15 O -0.431368 Electronic spatial extent (au): = 1347.2038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7002 Y= 1.3921 Z= 0.0000 Tot= 2.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6686 YY= -51.4081 ZZ= -60.1187 XY= -5.9974 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0632 YY= 4.3237 ZZ= -4.3869 XY= -5.9974 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2578 YYY= 25.4998 ZZZ= 0.0000 XYY= -10.5825 XXY= 6.6728 XXZ= -0.0000 XZZ= -11.5644 YZZ= 5.0051 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.3275 YYYY= -676.9242 ZZZZ= -64.3975 XXXY= 112.0081 XXXZ= 0.0000 YYYX= 34.7474 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -235.2752 XXZZ= -172.9636 YYZZ= -147.6718 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 42.6653 N-N= 5.036145793318D+02 E-N=-2.168177912722D+03 KE= 4.943779911814D+02 Symmetry A' KE= 4.749275777545D+02 Symmetry A" KE= 1.945041342695D+01 Exact polarizability: 119.943 -10.245 110.920 -0.000 0.000 52.138 Approx polarizability: 196.388 -5.098 178.657 -0.000 0.000 81.149 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4227 -2.3777 -0.0011 -0.0011 0.0006 1.8128 Low frequencies --- 92.8083 141.6434 244.8034 Diagonal vibrational polarizability: 11.1459109 19.8144684 19.2175845 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 -- 92.8058 141.6434 244.8033 Red. masses -- 8.6201 5.1934 5.2348 Frc consts -- 0.0437 0.0614 0.1848 IR Inten -- 0.0551 0.5777 0.9198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.00 0.00 -0.02 -0.00 0.00 -0.10 2 6 -0.00 0.00 -0.07 0.00 -0.00 0.21 -0.00 -0.00 -0.31 3 6 0.00 -0.00 -0.20 0.00 0.00 0.25 -0.00 0.00 -0.09 4 6 0.00 -0.00 -0.18 -0.00 0.00 0.04 -0.00 0.00 0.26 5 6 0.00 -0.00 0.03 -0.00 0.00 -0.25 0.00 0.00 0.08 6 6 0.00 -0.00 0.17 -0.00 0.00 -0.19 0.00 -0.00 -0.25 7 6 0.00 -0.00 0.07 -0.00 -0.00 0.10 -0.00 -0.00 -0.17 8 8 0.00 -0.00 0.15 0.00 -0.00 0.24 0.00 -0.00 0.27 9 1 -0.00 -0.00 -0.11 0.00 -0.00 0.16 -0.00 -0.00 0.25 10 1 -0.00 -0.00 0.32 -0.00 0.00 -0.38 0.00 -0.00 -0.30 11 1 0.00 -0.00 0.08 -0.00 0.00 -0.51 0.00 0.00 0.23 12 1 0.00 -0.00 -0.31 0.00 -0.00 0.05 -0.00 0.00 0.59 13 1 0.00 -0.00 -0.32 -0.00 0.00 0.39 -0.00 0.00 -0.07 14 8 -0.00 0.00 -0.44 0.00 -0.00 -0.24 -0.00 0.00 0.04 15 8 -0.00 0.00 0.46 0.00 0.00 -0.07 0.00 -0.00 0.06 16 1 -0.00 0.00 0.37 -0.00 0.00 -0.29 0.00 0.00 0.29 4 5 6 A' A' A" Frequencies -- 247.9574 367.6276 427.3968 Red. masses -- 5.9224 7.6503 2.9474 Frc consts -- 0.2145 0.6092 0.3172 IR Inten -- 1.0823 10.2327 9.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.10 -0.22 -0.00 0.00 0.00 0.12 2 6 -0.13 -0.12 0.00 0.05 -0.07 -0.00 0.00 0.00 0.22 3 6 -0.19 0.01 0.00 -0.04 0.12 0.00 -0.00 0.00 -0.19 4 6 -0.09 0.14 -0.00 -0.04 0.18 -0.00 -0.00 0.00 0.01 5 6 0.03 0.13 -0.00 -0.09 0.18 -0.00 -0.00 0.00 0.17 6 6 0.08 -0.00 0.00 -0.06 0.03 0.00 -0.00 0.00 -0.21 7 6 -0.02 -0.12 0.00 -0.08 -0.01 0.00 -0.00 0.00 0.04 8 8 0.00 -0.23 -0.00 -0.20 0.31 -0.00 -0.00 -0.00 -0.01 9 1 -0.07 -0.32 -0.00 0.00 0.53 -0.00 -0.00 -0.00 -0.01 10 1 0.21 -0.03 0.00 0.09 0.01 0.00 -0.00 0.00 -0.46 11 1 0.10 0.21 -0.00 -0.07 0.20 -0.00 -0.00 0.00 0.36 12 1 -0.13 0.26 -0.00 -0.03 0.15 -0.00 0.00 -0.00 -0.07 13 1 -0.31 0.02 0.00 -0.17 0.14 0.00 -0.00 0.00 -0.53 14 8 -0.09 0.24 -0.00 0.09 -0.23 -0.00 0.00 -0.00 -0.04 15 8 0.33 -0.06 -0.00 0.22 -0.29 0.00 0.00 0.00 -0.00 16 1 0.47 0.18 -0.00 0.30 -0.14 0.00 -0.00 0.00 -0.45 7 8 9 A' A' A" Frequencies -- 444.7172 527.7106 537.8249 Red. masses -- 9.5151 5.0777 2.9974 Frc consts -- 1.1087 0.8331 0.5108 IR Inten -- 2.7798 3.9166 3.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.10 -0.00 -0.12 -0.05 -0.00 0.00 0.00 -0.07 2 6 0.03 0.02 -0.00 0.01 0.18 -0.00 0.00 0.00 -0.01 3 6 -0.02 0.07 0.00 0.08 0.11 -0.00 0.00 -0.00 -0.16 4 6 -0.04 0.09 -0.00 -0.05 -0.07 -0.00 0.00 -0.00 0.22 5 6 -0.19 0.13 -0.00 -0.15 -0.06 0.00 0.00 -0.00 -0.14 6 6 -0.18 0.10 0.00 -0.15 0.13 0.00 -0.00 0.00 0.06 7 6 -0.20 -0.01 -0.00 0.03 0.24 -0.00 -0.00 0.00 0.26 8 8 -0.10 -0.36 -0.00 0.21 -0.10 -0.00 -0.00 -0.00 -0.08 9 1 -0.20 -0.46 -0.00 -0.04 -0.36 -0.00 -0.00 -0.00 -0.11 10 1 -0.11 0.09 0.00 -0.41 0.18 0.00 -0.00 0.00 -0.33 11 1 -0.24 0.08 -0.00 -0.21 -0.14 0.00 0.00 0.00 -0.60 12 1 -0.01 0.01 0.00 0.00 -0.21 0.00 0.00 0.00 0.27 13 1 -0.12 0.09 0.00 0.25 0.08 0.00 0.00 -0.00 -0.48 14 8 0.40 -0.24 0.00 -0.11 -0.11 0.00 0.00 -0.00 0.02 15 8 0.01 0.21 -0.00 0.16 -0.14 -0.00 -0.00 -0.00 0.01 16 1 -0.11 0.00 0.00 0.35 0.20 0.00 -0.00 -0.00 0.21 10 11 12 A" A' A' Frequencies -- 568.8015 570.9469 654.5715 Red. masses -- 1.2076 7.1685 5.4923 Frc consts -- 0.2302 1.3768 1.3865 IR Inten -- 84.1629 3.3687 51.2369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.07 -0.05 -0.00 0.10 -0.11 0.00 2 6 -0.00 0.00 0.07 0.04 -0.02 0.00 0.19 -0.04 -0.00 3 6 -0.00 0.00 0.01 0.23 -0.14 0.00 0.17 0.23 -0.00 4 6 -0.00 -0.00 -0.04 0.40 0.02 -0.00 0.02 0.08 -0.00 5 6 -0.00 -0.00 0.05 0.12 0.09 0.00 -0.22 0.08 0.00 6 6 0.00 -0.00 -0.04 -0.02 0.31 -0.00 -0.11 -0.16 0.00 7 6 0.00 -0.00 0.02 -0.22 0.05 0.00 0.04 -0.07 0.00 8 8 0.00 0.00 -0.00 -0.25 -0.13 0.00 0.02 -0.08 -0.00 9 1 0.00 0.00 0.01 -0.30 -0.19 0.00 -0.03 -0.14 -0.00 10 1 -0.00 -0.00 -0.11 0.10 0.29 -0.00 -0.01 -0.18 0.00 11 1 0.00 0.00 0.10 -0.11 -0.20 0.00 -0.18 0.13 -0.00 12 1 -0.00 -0.00 -0.11 0.40 0.04 -0.00 0.14 -0.24 0.00 13 1 -0.00 0.00 -0.03 0.17 -0.13 -0.00 0.10 0.25 0.00 14 8 0.00 -0.00 -0.02 -0.12 0.06 -0.00 -0.02 0.26 0.00 15 8 0.00 0.00 -0.06 -0.02 -0.11 -0.00 -0.13 -0.14 0.00 16 1 -0.00 0.00 0.97 0.02 -0.05 0.00 -0.35 -0.51 -0.00 13 14 15 A" A' A" Frequencies -- 717.6897 755.9015 766.1026 Red. masses -- 3.4441 4.4916 1.3731 Frc consts -- 1.0452 1.5121 0.4748 IR Inten -- 31.3888 15.8032 117.4971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.25 0.17 -0.07 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.13 -0.07 -0.05 0.00 -0.00 -0.00 -0.01 3 6 -0.00 -0.00 -0.15 -0.16 -0.19 0.00 -0.00 -0.00 -0.05 4 6 0.00 0.00 0.13 -0.09 -0.04 0.00 0.00 0.00 -0.08 5 6 0.00 -0.00 -0.17 0.03 -0.02 0.00 -0.00 -0.00 -0.04 6 6 0.00 0.00 0.09 -0.03 0.24 0.00 0.00 0.00 -0.05 7 6 0.00 0.00 -0.23 -0.01 0.13 -0.00 0.00 -0.00 0.13 8 8 0.00 0.00 0.03 0.13 0.04 0.00 0.00 0.00 -0.05 9 1 0.00 0.00 -0.03 0.02 -0.06 0.00 0.00 0.00 0.38 10 1 -0.00 0.00 0.67 -0.21 0.28 -0.00 -0.00 0.00 0.18 11 1 0.00 -0.00 0.03 -0.06 -0.12 -0.00 -0.00 -0.00 0.43 12 1 0.00 -0.00 0.46 -0.18 0.17 -0.00 0.00 -0.00 0.66 13 1 -0.00 -0.00 -0.11 -0.21 -0.19 -0.00 -0.00 -0.00 0.41 14 8 -0.00 -0.00 -0.08 0.14 0.15 0.00 -0.00 0.00 -0.01 15 8 -0.00 -0.00 -0.08 -0.09 -0.16 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 0.32 -0.33 -0.57 -0.00 0.00 0.00 0.00 16 17 18 A" A" A' Frequencies -- 772.9484 818.0580 865.7812 Red. masses -- 1.2365 2.7420 5.9696 Frc consts -- 0.4353 1.0812 2.6364 IR Inten -- 20.6231 24.2260 12.1724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 0.00 0.30 0.05 -0.01 -0.00 2 6 0.00 0.00 0.06 0.00 0.00 -0.20 0.03 0.17 -0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.28 0.00 4 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 -0.24 -0.09 -0.00 5 6 0.00 0.00 -0.01 0.00 -0.00 0.08 0.29 -0.22 -0.00 6 6 -0.00 -0.00 0.01 0.00 0.00 0.04 0.14 0.03 -0.00 7 6 -0.00 0.00 -0.06 -0.00 0.00 0.05 -0.04 0.08 0.00 8 8 -0.00 -0.00 -0.04 -0.00 -0.00 -0.04 -0.24 -0.10 0.00 9 1 -0.00 -0.00 0.92 -0.00 -0.00 0.63 -0.22 -0.08 -0.00 10 1 0.00 -0.00 0.15 -0.00 0.00 -0.49 -0.07 0.05 0.00 11 1 0.00 0.00 -0.05 0.00 -0.00 -0.34 0.47 -0.01 0.00 12 1 -0.00 0.00 -0.20 -0.00 0.00 -0.24 -0.28 0.01 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 0.16 0.36 0.23 -0.00 14 8 0.00 -0.00 0.00 0.00 0.00 -0.09 0.06 0.04 0.00 15 8 0.00 -0.00 0.03 -0.00 -0.00 -0.07 -0.02 -0.12 0.00 16 1 -0.00 -0.00 -0.04 -0.00 -0.00 0.12 -0.06 -0.19 0.00 19 20 21 A" A" A" Frequencies -- 879.8582 970.0606 993.0719 Red. masses -- 1.6492 1.3684 1.3150 Frc consts -- 0.7522 0.7587 0.7641 IR Inten -- 3.8693 0.6771 0.1924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.07 0.00 0.00 -0.03 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.09 -0.00 -0.00 0.03 0.00 0.00 -0.00 3 6 0.00 -0.00 0.08 -0.00 0.00 -0.13 0.00 -0.00 -0.03 4 6 0.00 0.00 0.06 -0.00 0.00 0.07 -0.00 -0.00 0.08 5 6 -0.00 0.00 -0.04 0.00 -0.00 0.06 -0.00 0.00 -0.12 6 6 -0.00 -0.00 -0.14 0.00 0.00 -0.06 -0.00 -0.00 0.07 7 6 0.00 -0.00 0.12 -0.00 -0.00 0.02 0.00 0.00 0.00 8 8 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.10 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.73 -0.00 0.00 0.31 0.00 -0.00 -0.41 11 1 -0.00 0.00 0.29 0.00 -0.00 -0.31 -0.00 -0.00 0.74 12 1 0.00 0.00 -0.42 0.00 -0.00 -0.42 -0.00 0.00 -0.45 13 1 -0.00 -0.00 -0.37 -0.00 0.00 0.77 0.00 -0.00 0.23 14 8 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 22 23 24 A' A' A' Frequencies -- 1052.1202 1092.2923 1155.3937 Red. masses -- 2.2512 4.8331 1.7141 Frc consts -- 1.4682 3.3974 1.3482 IR Inten -- 9.8449 86.8764 60.3205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.01 -0.21 0.00 -0.01 0.09 0.00 2 6 0.04 0.01 0.00 0.14 -0.26 -0.00 -0.09 0.02 -0.00 3 6 0.06 -0.07 -0.00 -0.00 0.17 0.00 -0.05 0.11 0.00 4 6 -0.16 -0.15 0.00 -0.08 -0.06 -0.00 0.06 -0.03 -0.00 5 6 -0.09 0.15 0.00 0.03 -0.10 -0.00 -0.03 -0.05 -0.00 6 6 0.09 0.11 -0.00 0.00 0.25 0.00 0.05 0.05 0.00 7 6 0.01 -0.04 0.00 0.02 -0.08 -0.00 -0.00 -0.07 -0.00 8 8 -0.02 -0.00 -0.00 0.02 0.02 -0.00 0.02 0.00 -0.00 9 1 0.05 0.06 -0.00 0.06 0.06 0.00 0.15 0.14 0.00 10 1 0.61 0.03 0.00 -0.16 0.29 -0.00 0.47 -0.02 -0.00 11 1 0.02 0.30 -0.00 -0.21 -0.39 0.00 -0.37 -0.47 0.00 12 1 -0.08 -0.41 0.00 0.01 -0.28 0.00 0.19 -0.36 -0.00 13 1 0.47 -0.14 0.00 -0.42 0.24 -0.00 -0.28 0.15 -0.00 14 8 -0.02 -0.00 -0.00 -0.11 -0.02 0.00 0.06 0.01 0.00 15 8 -0.00 0.00 0.00 0.06 0.23 0.00 -0.03 -0.08 0.00 16 1 0.02 0.04 -0.00 -0.16 -0.15 -0.00 0.13 0.19 -0.00 25 26 27 A' A' A' Frequencies -- 1177.8432 1207.1617 1255.8276 Red. masses -- 1.2871 1.5408 1.5427 Frc consts -- 1.0520 1.3229 1.4335 IR Inten -- 182.6814 188.3691 37.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.00 -0.02 0.05 -0.00 0.01 0.04 0.00 2 6 -0.05 0.03 0.00 0.13 -0.05 0.00 -0.12 0.01 -0.00 3 6 0.04 -0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.05 0.00 4 6 -0.01 0.06 -0.00 -0.06 0.02 -0.00 0.03 -0.00 0.00 5 6 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.00 6 6 0.04 -0.02 -0.00 -0.03 0.05 -0.00 -0.04 0.05 0.00 7 6 -0.04 0.02 0.00 0.05 -0.06 0.00 0.02 -0.15 -0.00 8 8 0.02 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.02 -0.00 9 1 -0.05 -0.05 -0.00 0.12 0.12 -0.00 0.36 0.34 0.00 10 1 0.46 -0.10 0.00 -0.12 0.07 0.00 -0.49 0.13 -0.00 11 1 -0.31 -0.39 -0.00 -0.21 -0.25 -0.00 -0.02 -0.02 0.00 12 1 -0.17 0.47 0.00 -0.27 0.56 0.00 0.04 -0.03 -0.00 13 1 0.36 -0.05 0.00 0.18 -0.05 0.00 0.61 -0.03 -0.00 14 8 -0.03 -0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 15 8 0.04 0.04 -0.00 -0.06 -0.05 -0.00 0.02 -0.01 0.00 16 1 -0.17 -0.30 0.00 0.29 0.54 0.00 -0.12 -0.25 -0.00 28 29 30 A' A' A' Frequencies -- 1297.9409 1348.9449 1392.5407 Red. masses -- 3.3794 3.1042 2.9471 Frc consts -- 3.3543 3.3281 3.3671 IR Inten -- 67.4111 17.7547 90.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.02 -0.06 0.00 -0.01 0.26 0.00 2 6 0.12 0.19 0.00 -0.13 -0.13 -0.00 0.03 -0.10 -0.00 3 6 -0.13 -0.07 -0.00 0.06 -0.04 0.00 0.17 -0.04 0.00 4 6 0.04 -0.07 -0.00 -0.04 0.14 0.00 -0.08 0.08 0.00 5 6 -0.03 0.09 0.00 -0.11 -0.01 -0.00 -0.09 -0.10 -0.00 6 6 0.00 -0.00 -0.00 0.21 -0.03 0.00 0.09 0.03 0.00 7 6 0.28 0.01 0.00 0.16 0.15 -0.00 -0.04 0.05 -0.00 8 8 -0.15 -0.07 0.00 -0.11 -0.02 -0.00 -0.00 -0.04 -0.00 9 1 0.15 0.19 -0.00 -0.17 -0.10 0.00 0.34 0.33 0.00 10 1 -0.12 0.03 0.00 -0.50 0.10 -0.00 -0.06 0.06 -0.00 11 1 -0.38 -0.32 -0.00 -0.31 -0.25 0.00 0.13 0.18 0.00 12 1 -0.04 0.11 0.00 0.16 -0.39 -0.00 -0.10 0.11 -0.00 13 1 -0.39 -0.04 0.00 0.33 -0.08 -0.00 -0.48 0.05 -0.00 14 8 -0.05 -0.02 -0.00 0.06 0.02 0.00 -0.07 -0.05 0.00 15 8 0.06 0.02 -0.00 -0.03 0.02 0.00 0.04 -0.06 0.00 16 1 -0.25 -0.50 0.00 0.11 0.23 -0.00 -0.23 -0.50 -0.00 31 32 33 A' A' A' Frequencies -- 1433.9242 1492.1592 1522.5871 Red. masses -- 1.8363 2.8161 2.1932 Frc consts -- 2.2246 3.6942 2.9957 IR Inten -- 140.9655 40.8303 75.4118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.17 -0.00 -0.09 0.03 0.00 0.01 0.02 -0.00 2 6 0.09 -0.10 0.00 -0.11 -0.15 0.00 0.10 -0.05 -0.00 3 6 -0.07 0.02 -0.00 -0.02 0.11 -0.00 -0.13 -0.04 0.00 4 6 -0.02 -0.00 -0.00 0.12 -0.12 -0.00 -0.00 0.17 0.00 5 6 0.07 0.07 0.00 -0.09 -0.07 0.00 0.05 -0.10 -0.00 6 6 -0.02 -0.02 -0.00 -0.09 0.07 -0.00 -0.14 0.01 0.00 7 6 0.00 -0.02 0.00 0.20 0.05 0.00 0.04 0.10 -0.00 8 8 0.02 0.07 0.00 -0.06 0.01 0.00 -0.02 -0.05 -0.00 9 1 -0.55 -0.53 -0.00 -0.15 -0.14 0.00 0.32 0.28 0.00 10 1 -0.10 -0.01 0.00 0.39 0.01 0.00 0.44 -0.09 -0.00 11 1 -0.19 -0.26 -0.00 0.34 0.46 -0.00 0.17 0.02 0.00 12 1 0.05 -0.17 0.00 -0.10 0.50 0.00 0.24 -0.44 -0.00 13 1 0.29 -0.03 0.00 0.17 0.10 0.00 0.45 -0.14 -0.00 14 8 -0.00 -0.03 -0.00 0.07 0.00 -0.00 -0.03 -0.00 0.00 15 8 0.03 -0.04 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.14 -0.30 0.00 -0.06 -0.11 0.00 -0.00 0.01 -0.00 34 35 36 A' A' A' Frequencies -- 1617.8824 1652.9945 1720.6821 Red. masses -- 3.9895 5.5631 6.6228 Frc consts -- 6.1526 8.9559 11.5530 IR Inten -- 52.2152 50.3917 449.0237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.00 -0.15 -0.04 -0.00 0.54 0.11 0.00 2 6 -0.10 -0.16 0.00 -0.13 0.10 -0.00 -0.17 -0.03 0.00 3 6 0.12 0.05 -0.00 0.29 -0.12 0.00 0.07 0.01 -0.00 4 6 -0.07 -0.13 -0.00 -0.18 0.21 0.00 -0.02 -0.01 -0.00 5 6 0.21 0.24 0.00 0.13 -0.05 -0.00 0.05 0.03 0.00 6 6 -0.14 -0.13 -0.00 -0.25 0.09 0.00 -0.11 0.01 0.00 7 6 -0.01 0.22 0.00 0.20 -0.21 -0.00 0.18 -0.00 -0.00 8 8 -0.00 -0.06 0.00 -0.02 0.05 -0.00 -0.04 0.01 -0.00 9 1 0.47 0.39 -0.00 -0.30 -0.30 -0.00 -0.41 -0.27 -0.00 10 1 0.12 -0.20 0.00 0.29 0.00 0.00 0.15 -0.02 -0.00 11 1 -0.30 -0.39 -0.00 0.07 -0.15 0.00 0.00 -0.04 -0.00 12 1 -0.14 0.01 0.00 0.00 -0.32 -0.00 -0.03 -0.00 0.00 13 1 -0.16 0.09 0.00 -0.42 -0.03 -0.00 -0.08 0.04 0.00 14 8 0.03 0.01 -0.00 0.10 0.02 0.00 -0.29 -0.08 0.00 15 8 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.06 -0.03 -0.00 16 1 -0.03 -0.03 0.00 -0.06 -0.12 -0.00 0.23 0.45 0.00 37 38 39 A' A' A' Frequencies -- 3168.5335 3187.6082 3195.5384 Red. masses -- 1.0874 1.0899 1.0938 Frc consts -- 6.4324 6.5248 6.5808 IR Inten -- 5.0274 7.2057 3.8722 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.00 0.01 0.03 -0.00 -0.00 -0.02 0.00 4 6 0.03 0.01 0.00 -0.07 -0.03 0.00 0.01 0.01 -0.00 5 6 -0.06 0.05 0.00 -0.02 0.02 0.00 0.03 -0.02 -0.00 6 6 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 -0.01 -0.08 0.00 7 6 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.27 0.00 0.06 0.35 0.00 0.15 0.87 0.00 11 1 0.68 -0.56 -0.00 0.20 -0.17 -0.00 -0.28 0.22 -0.00 12 1 -0.34 -0.13 -0.00 0.76 0.29 -0.00 -0.16 -0.06 0.00 13 1 0.01 0.08 -0.00 -0.06 -0.36 0.00 0.03 0.22 -0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 41 42 A' A' A' Frequencies -- 3206.6610 3435.5294 3758.8211 Red. masses -- 1.0942 1.0672 1.0644 Frc consts -- 6.6290 7.4214 8.8603 IR Inten -- 3.4858 324.1389 116.1774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.01 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 -0.04 0.05 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.71 -0.70 0.00 -0.01 0.01 -0.00 10 1 -0.02 -0.10 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 0.38 0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.13 0.89 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.85 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 767.542856 1473.394843 2240.937700 X 0.773812 0.633415 0.000000 Y -0.633415 0.773812 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11285 0.05879 0.03865 Rotational constants (GHZ): 2.35132 1.22489 0.80535 Zero-point vibrational energy 315450.9 (Joules/Mol) 75.39456 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 133.53 203.79 352.22 356.76 528.93 (Kelvin) 614.93 639.85 759.26 773.81 818.38 821.47 941.78 1032.60 1087.57 1102.25 1112.10 1177.00 1245.67 1265.92 1395.70 1428.81 1513.77 1571.57 1662.35 1694.65 1736.84 1806.86 1867.45 1940.83 2003.56 2063.10 2146.88 2190.66 2327.77 2378.29 2475.68 4558.81 4586.26 4597.67 4613.67 4942.96 5408.11 Zero-point correction= 0.120149 (Hartree/Particle) Thermal correction to Energy= 0.127975 Thermal correction to Enthalpy= 0.128919 Thermal correction to Gibbs Free Energy= 0.087424 Sum of electronic and zero-point Energies= -496.098805 Sum of electronic and thermal Energies= -496.090978 Sum of electronic and thermal Enthalpies= -496.090034 Sum of electronic and thermal Free Energies= -496.131529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.306 30.762 87.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.318 Vibrational 78.528 24.801 17.337 Vibration 1 0.602 1.954 3.600 Vibration 2 0.615 1.912 2.782 Vibration 3 0.660 1.771 1.768 Vibration 4 0.662 1.766 1.745 Vibration 5 0.740 1.539 1.090 Vibration 6 0.789 1.411 0.867 Vibration 7 0.804 1.373 0.812 Vibration 8 0.883 1.189 0.592 Vibration 9 0.893 1.166 0.570 Vibration 10 0.925 1.099 0.507 Vibration 11 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.613246D-40 -40.212365 -92.592393 Total V=0 0.112781D+16 15.052237 34.659057 Vib (Bot) 0.168827D-53 -53.772559 -123.815892 Vib (Bot) 1 0.221433D+01 0.345243 0.794951 Vib (Bot) 2 0.143491D+01 0.156823 0.361099 Vib (Bot) 3 0.799204D+00 -0.097342 -0.224139 Vib (Bot) 4 0.787876D+00 -0.103542 -0.238414 Vib (Bot) 5 0.496026D+00 -0.304495 -0.701126 Vib (Bot) 6 0.408500D+00 -0.388808 -0.895262 Vib (Bot) 7 0.387257D+00 -0.412000 -0.948666 Vib (Bot) 8 0.303707D+00 -0.517545 -1.191691 Vib (Bot) 9 0.295190D+00 -0.529899 -1.220137 Vib (Bot) 10 0.270898D+00 -0.567194 -1.306012 Vib (Bot) 11 0.269309D+00 -0.569749 -1.311896 Vib (V=0) 0.310487D+02 1.492044 3.435558 Vib (V=0) 1 0.277008D+01 0.442492 1.018877 Vib (V=0) 2 0.201952D+01 0.305249 0.702862 Vib (V=0) 3 0.144272D+01 0.159183 0.366532 Vib (V=0) 4 0.143314D+01 0.156288 0.359867 Vib (V=0) 5 0.120430D+01 0.080736 0.185901 Vib (V=0) 6 0.114566D+01 0.059054 0.135978 Vib (V=0) 7 0.113243D+01 0.054012 0.124366 Vib (V=0) 8 0.108501D+01 0.035434 0.081590 Vib (V=0) 9 0.108063D+01 0.033679 0.077549 Vib (V=0) 10 0.106867D+01 0.028844 0.066415 Vib (V=0) 11 0.106791D+01 0.028537 0.065708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637415D+08 7.804422 17.970346 Rotational 0.569864D+06 5.755771 13.253153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209570 0.000000000 -0.000082222 2 6 -0.000006200 -0.000000000 0.000040550 3 6 -0.000032908 -0.000000000 0.000025150 4 6 -0.000000502 0.000000000 -0.000032421 5 6 -0.000015804 -0.000000000 0.000012396 6 6 0.000000271 -0.000000000 0.000003363 7 6 0.000041943 0.000000000 0.000019450 8 8 -0.000021778 -0.000000000 -0.000012963 9 1 -0.000003901 -0.000000000 -0.000008542 10 1 -0.000001884 -0.000000000 -0.000003522 11 1 0.000001725 0.000000000 -0.000000537 12 1 0.000003083 0.000000000 -0.000002962 13 1 0.000010840 0.000000000 -0.000005388 14 8 0.000026148 0.000000000 0.000028674 15 8 -0.000262722 -0.000000000 0.000046285 16 1 0.000052118 0.000000000 -0.000027311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262722 RMS 0.000052980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199671 RMS 0.000029814 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 --- 0.00809 0.01247 0.01584 0.01742 0.01771 Eigenvalues --- 0.01953 0.02045 0.02358 0.02735 0.02887 Eigenvalues --- 0.03122 0.05417 0.07439 0.10812 0.11355 Eigenvalues --- 0.12325 0.12386 0.15539 0.18200 0.19074 Eigenvalues --- 0.19520 0.20513 0.21769 0.23509 0.25355 Eigenvalues --- 0.28480 0.31827 0.35313 0.35848 0.35892 Eigenvalues --- 0.36026 0.37118 0.39804 0.42336 0.42993 Eigenvalues --- 0.43795 0.46715 0.49682 0.51416 0.53732 Eigenvalues --- 0.70413 0.78407 Angle between quadratic step and forces= 25.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012684 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.26D-15 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76242 0.00003 0.00000 0.00017 0.00017 2.76260 R2 2.31624 -0.00004 0.00000 0.00003 0.00003 2.31627 R3 2.54829 -0.00020 0.00000 -0.00066 -0.00066 2.54764 R4 2.65497 -0.00002 0.00000 -0.00006 -0.00006 2.65491 R5 2.67341 -0.00001 0.00000 -0.00003 -0.00003 2.67338 R6 2.60764 -0.00002 0.00000 -0.00005 -0.00005 2.60759 R7 2.04376 0.00001 0.00000 0.00004 0.00004 2.04381 R8 2.64494 0.00001 0.00000 0.00003 0.00003 2.64497 R9 2.04508 0.00000 0.00000 0.00001 0.00001 2.04508 R10 2.61136 -0.00001 0.00000 -0.00001 -0.00001 2.61135 R11 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R12 2.64370 -0.00000 0.00000 0.00001 0.00001 2.64370 R13 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R14 2.53534 0.00003 0.00000 0.00007 0.00007 2.53541 R15 1.85958 0.00001 0.00000 0.00004 0.00004 1.85962 R16 1.83265 0.00002 0.00000 0.00002 0.00002 1.83267 A1 2.17277 -0.00004 0.00000 -0.00025 -0.00025 2.17252 A2 2.00648 0.00006 0.00000 0.00020 0.00020 2.00668 A3 2.10394 -0.00002 0.00000 0.00005 0.00005 2.10399 A4 2.12573 0.00002 0.00000 0.00004 0.00004 2.12577 A5 2.07471 -0.00002 0.00000 0.00001 0.00001 2.07471 A6 2.08275 -0.00000 0.00000 -0.00004 -0.00004 2.08271 A7 2.10967 0.00000 0.00000 0.00003 0.00003 2.10970 A8 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 A9 2.10284 -0.00000 0.00000 -0.00003 -0.00003 2.10280 A10 2.08210 0.00001 0.00000 0.00003 0.00003 2.08213 A11 2.10022 -0.00001 0.00000 -0.00005 -0.00005 2.10017 A12 2.10086 0.00000 0.00000 0.00002 0.00002 2.10088 A13 2.11255 -0.00001 0.00000 -0.00006 -0.00006 2.11249 A14 2.08957 0.00000 0.00000 0.00000 0.00000 2.08957 A15 2.08107 0.00001 0.00000 0.00006 0.00006 2.08113 A16 2.09725 -0.00001 0.00000 -0.00000 -0.00000 2.09724 A17 2.12182 0.00001 0.00000 0.00005 0.00005 2.12187 A18 2.06412 -0.00000 0.00000 -0.00005 -0.00005 2.06408 A19 2.08206 0.00001 0.00000 0.00004 0.00004 2.08210 A20 2.14288 -0.00001 0.00000 0.00000 0.00000 2.14288 A21 2.05825 -0.00000 0.00000 -0.00004 -0.00004 2.05821 A22 1.87786 0.00001 0.00000 -0.00003 -0.00003 1.87783 A23 1.85917 0.00010 0.00000 0.00070 0.00070 1.85987 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.192402D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 -DE/DX = 0.0 ! ! R2 R(1,14) 1.2257 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3485 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.4049 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4147 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3799 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3996 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3819 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0824 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3416 -DE/DX = 0.0 ! ! R15 R(8,9) 0.984 -DE/DX = 0.0 ! ! R16 R(15,16) 0.9698 -DE/DX = 0.0 ! ! A1 A(2,1,14) 124.4905 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.9629 -DE/DX = 0.0001 ! ! A3 A(14,1,15) 120.5466 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7951 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.872 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.3328 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8753 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.6411 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.4837 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2955 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.3338 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.3707 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.04 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.7236 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.2364 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.1634 -DE/DX = 0.0 ! ! A17 A(5,6,10) 121.5711 -DE/DX = 0.0 ! ! A18 A(7,6,10) 118.2655 -DE/DX = 0.0 ! ! A19 A(2,7,6) 119.293 -DE/DX = 0.0 ! ! A20 A(2,7,8) 122.7778 -DE/DX = 0.0 ! ! A21 A(6,7,8) 117.9292 -DE/DX = 0.0 ! ! A22 A(7,8,9) 107.5935 -DE/DX = 0.0 ! ! A23 A(1,15,16) 106.5225 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D6 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(11,5,6,10) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(10,6,7,2) 180.0 -DE/DX = 0.0 ! ! D30 D(10,6,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(2,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.864526D+00 0.219741D+01 0.732976D+01 x 0.842755D+00 0.214207D+01 0.714517D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.192793D+00 0.490031D+00 0.163457D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.943335D+02 0.139788D+02 0.155535D+02 aniso 0.661969D+02 0.980937D+01 0.109144D+02 xx 0.104386D+03 0.154685D+02 0.172110D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.521378D+02 0.772602D+01 0.859636D+01 zx 0.182300D+01 0.270141D+00 0.300572D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126476D+03 0.187419D+02 0.208531D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04519381 0.00000000 0.01690999 6 -2.64903782 -0.00000000 0.62690654 6 -3.51507368 -0.00000000 3.13665726 6 -6.06725713 -0.00000000 3.67157167 6 -7.80711815 -0.00000000 1.67943598 6 -7.00765619 -0.00000000 -0.80653614 6 -4.42500069 -0.00000000 -1.37135542 8 -3.74349472 -0.00000000 -3.81338664 1 -1.88504880 -0.00000000 -3.87830229 1 -8.33886422 -0.00000000 -2.35959128 1 -9.81484598 -0.00000000 2.08460073 1 -6.71605158 -0.00000000 5.61100520 1 -2.13904181 -0.00000000 4.64778367 8 0.90286782 0.00000000 -2.13468806 8 1.60425058 0.00000000 2.03263220 1 3.31290266 0.00000000 1.36997085 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.864526D+00 0.219741D+01 0.732976D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.864526D+00 0.219741D+01 0.732976D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.943335D+02 0.139788D+02 0.155535D+02 aniso 0.661969D+02 0.980937D+01 0.109144D+02 xx 0.124585D+03 0.184616D+02 0.205413D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.521378D+02 0.772602D+01 0.859636D+01 zx -0.644380D+01 -0.954872D+00 -0.106244D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.106278D+03 0.157487D+02 0.175228D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H6O3\BESSELMAN\02-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H6O3 salicylic acid\\0,1\C,0.0140563098,0.,-0.02131774 83\C,0.0107805575,0.,1.4404897868\C,1.2032385061,0.,2.1834081996\C,1.1 779944921,0.,3.5630796591\C,-0.0549700451,0.,4.2254993571\C,-1.2430180 854,0.,3.5197292521\C,-1.2296045549,0.,2.1208097071\O,-2.4089054828,0. 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IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 30 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 31 minutes 5.3 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 18:08:11 2025.