Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379059/Gau-19603.inp" -scrdir="/scratch/webmo-13362/379059/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; --------------- C8H8O3 vanillin --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 O 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 5 A10 4 D9 0 C 5 B12 4 A11 3 D10 0 O 13 B13 5 A12 4 D11 0 H 13 B14 5 A13 4 D12 0 H 4 B15 3 A14 8 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.41393 B2 1.37698 B3 1.34949 B4 1.34458 B5 1.34143 B6 1.33982 B7 1.34408 B8 1.36252 B9 0.97115 B10 1.10373 B11 1.10411 B12 1.35876 B13 1.20936 B14 1.11464 B15 1.10131 B16 1.11602 B17 1.11542 B18 1.11596 A1 119.43288 A2 124.80386 A3 121.86059 A4 119.96924 A5 118.62194 A6 121.65834 A7 119.97246 A8 108.04366 A9 119.23562 A10 122.3785 A11 120.3788 A12 125.96364 A13 116.82896 A14 119.52219 A15 110.30414 A16 107.72654 A17 110.32059 D1 0.74582 D2 -179.89719 D3 0.02208 D4 -0.00265 D5 0.00902 D6 179.94263 D7 -179.69506 D8 179.9804 D9 179.96994 D10 -179.99524 D11 -179.98929 D12 -0.01226 D13 179.95938 D14 61.76996 D15 179.64448 D16 -62.50352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4139 estimate D2E/DX2 ! ! R2 R(1,17) 1.116 estimate D2E/DX2 ! ! R3 R(1,18) 1.1154 estimate D2E/DX2 ! ! R4 R(1,19) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.377 estimate D2E/DX2 ! ! R6 R(3,4) 1.3495 estimate D2E/DX2 ! ! R7 R(3,8) 1.3515 estimate D2E/DX2 ! ! R8 R(4,5) 1.3446 estimate D2E/DX2 ! ! R9 R(4,16) 1.1013 estimate D2E/DX2 ! ! R10 R(5,6) 1.3414 estimate D2E/DX2 ! ! R11 R(5,13) 1.3588 estimate D2E/DX2 ! ! R12 R(6,7) 1.3398 estimate D2E/DX2 ! ! R13 R(6,12) 1.1041 estimate D2E/DX2 ! ! R14 R(7,8) 1.3441 estimate D2E/DX2 ! ! R15 R(7,11) 1.1037 estimate D2E/DX2 ! ! R16 R(8,9) 1.3625 estimate D2E/DX2 ! ! R17 R(9,10) 0.9711 estimate D2E/DX2 ! ! R18 R(13,14) 1.2094 estimate D2E/DX2 ! ! R19 R(13,15) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,17) 110.3041 estimate D2E/DX2 ! ! A2 A(2,1,18) 107.7265 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.3206 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.1806 estimate D2E/DX2 ! ! A5 A(17,1,19) 112.0105 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.1543 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.4329 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.8039 estimate D2E/DX2 ! ! A9 A(2,3,8) 117.4951 estimate D2E/DX2 ! ! A10 A(4,3,8) 117.7009 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.8606 estimate D2E/DX2 ! ! A12 A(3,4,16) 119.5222 estimate D2E/DX2 ! ! A13 A(5,4,16) 118.6172 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.9692 estimate D2E/DX2 ! ! A15 A(4,5,13) 120.3788 estimate D2E/DX2 ! ! A16 A(6,5,13) 119.652 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.6219 estimate D2E/DX2 ! ! A18 A(5,6,12) 122.3785 estimate D2E/DX2 ! ! A19 A(7,6,12) 118.9996 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.6583 estimate D2E/DX2 ! ! A21 A(6,7,11) 119.2356 estimate D2E/DX2 ! ! A22 A(8,7,11) 119.106 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.189 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.8385 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.9725 estimate D2E/DX2 ! ! A26 A(8,9,10) 108.0437 estimate D2E/DX2 ! ! A27 A(5,13,14) 125.9636 estimate D2E/DX2 ! ! A28 A(5,13,15) 116.829 estimate D2E/DX2 ! ! A29 A(14,13,15) 117.2074 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 61.77 estimate D2E/DX2 ! ! D2 D(18,1,2,3) 179.6445 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -62.5035 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.7458 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.1055 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.8972 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 0.1083 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.0461 estimate D2E/DX2 ! ! D9 D(8,3,4,16) 179.9594 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.9137 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.0634 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0515 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9255 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0221 estimate D2E/DX2 ! ! D15 D(3,4,5,13) -179.9952 estimate D2E/DX2 ! ! D16 D(16,4,5,6) -179.9834 estimate D2E/DX2 ! ! D17 D(16,4,5,13) -0.0007 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.0026 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 179.9699 estimate D2E/DX2 ! ! D20 D(13,5,6,7) -179.9855 estimate D2E/DX2 ! ! D21 D(13,5,6,12) -0.0129 estimate D2E/DX2 ! ! D22 D(4,5,13,14) -179.9893 estimate D2E/DX2 ! ! D23 D(4,5,13,15) -0.0123 estimate D2E/DX2 ! ! D24 D(6,5,13,14) -0.0066 estimate D2E/DX2 ! ! D25 D(6,5,13,15) 179.9705 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.009 estimate D2E/DX2 ! ! D27 D(5,6,7,11) 179.9804 estimate D2E/DX2 ! ! D28 D(12,6,7,8) -179.9645 estimate D2E/DX2 ! ! D29 D(12,6,7,11) 0.0069 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -0.0344 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.9426 estimate D2E/DX2 ! ! D32 D(11,7,8,3) 179.9942 estimate D2E/DX2 ! ! D33 D(11,7,8,9) -0.0288 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.282 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -179.6951 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.413927 3 6 0 1.199255 0.000000 2.090580 4 6 0 2.414559 0.014423 1.504100 5 6 0 3.550138 0.011476 2.224058 6 6 0 3.493868 -0.006648 3.564182 7 6 0 2.291904 -0.021452 4.155950 8 6 0 1.153626 -0.018715 3.441208 9 8 0 -0.050451 -0.035313 4.078683 10 1 0 -0.748367 -0.035234 3.403374 11 1 0 2.233799 -0.036754 5.258043 12 1 0 4.400687 -0.010221 4.194047 13 6 0 4.758107 0.026415 1.602106 14 8 0 5.837659 0.025245 2.147198 15 1 0 4.749963 0.040671 0.487589 16 1 0 2.486707 0.029155 0.405257 17 1 0 0.495090 -0.922177 -0.387262 18 1 0 -1.062441 -0.006592 -0.339617 19 1 0 0.483165 0.928291 -0.387542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413927 0.000000 3 C 2.410132 1.376979 0.000000 4 C 2.844753 2.416285 1.349492 0.000000 5 C 4.189278 3.641418 2.354697 1.344578 0.000000 6 C 4.991047 4.102530 2.727049 2.325788 1.341427 7 C 4.746073 3.573790 2.336685 2.654927 2.305741 8 C 3.629479 2.332611 1.351529 2.311588 2.688054 9 O 4.079147 2.665467 2.348524 3.564719 4.050440 10 H 3.484860 2.125839 2.349021 3.689689 4.457590 11 H 5.712987 4.446171 3.332334 3.758641 3.307588 12 H 6.079160 5.205307 3.830645 3.343820 2.145871 13 C 5.020660 4.761900 3.592316 2.345628 1.358763 14 O 6.220077 5.883586 4.638818 3.483003 2.288853 15 H 4.775096 4.839618 3.895993 2.547174 2.110867 16 H 2.519681 2.683650 2.121013 1.101308 2.106950 17 H 1.116018 2.083220 2.736048 2.852864 4.126018 18 H 1.115421 2.050303 3.319815 3.935640 5.277182 19 H 1.115958 2.083378 2.741459 2.853724 4.131262 6 7 8 9 10 6 C 0.000000 7 C 1.339823 0.000000 8 C 2.343502 1.344076 0.000000 9 O 3.581582 2.343670 1.362516 0.000000 10 H 4.245378 3.132061 1.902441 0.971148 0.000000 11 H 2.111361 1.103730 2.113761 2.570737 3.511853 12 H 1.104112 2.109157 3.333203 4.452703 5.209467 13 C 2.334338 3.550573 4.046804 5.409203 5.793930 14 O 2.739017 4.075493 4.859687 6.197107 6.705026 15 H 3.323468 4.416196 4.654141 5.995473 6.224082 16 H 3.315790 3.756089 3.316082 4.464906 4.411185 17 H 5.044281 4.967960 3.988370 4.585717 4.086780 18 H 5.999967 5.609098 4.382436 4.532805 3.756254 19 H 5.055152 4.981653 4.000708 4.600048 4.100743 11 12 13 14 15 11 H 0.000000 12 H 2.414165 0.000000 13 C 4.443197 2.616725 0.000000 14 O 4.761198 2.501148 1.209363 0.000000 15 H 5.393914 3.723227 1.114638 1.984345 0.000000 16 H 4.859819 4.244974 2.567434 3.776673 2.264782 17 H 5.972985 6.088822 4.799035 5.988668 4.449313 18 H 6.496145 7.099288 6.135973 7.334620 5.871162 19 H 5.989044 6.100716 4.800751 5.992579 4.445141 16 17 18 19 16 H 0.000000 17 H 2.345135 0.000000 18 H 3.626647 1.807337 0.000000 19 H 2.334771 1.850506 1.806987 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355610 -2.112482 0.007892 2 8 0 -2.228561 -0.704351 -0.006769 3 6 0 -0.973380 -0.138146 -0.005241 4 6 0 0.184375 -0.831495 -0.004923 5 6 0 1.380013 -0.216412 -0.001350 6 6 0 1.444277 1.123469 0.002475 7 6 0 0.300281 1.820891 0.002578 8 6 0 -0.897578 1.211248 -0.000857 9 8 0 -2.039583 1.954398 0.000551 10 1 0 -2.795342 1.344519 0.002502 11 1 0 0.341346 2.923851 0.006037 12 1 0 2.403985 1.669374 0.005977 13 6 0 2.527280 -0.944435 -0.001233 14 8 0 3.651416 -0.498491 0.001977 15 1 0 2.419111 -2.053809 -0.003990 16 1 0 0.157585 -1.932473 -0.007745 17 1 0 -1.903015 -2.532494 0.937539 18 1 0 -3.444290 -2.355245 0.010436 19 1 0 -1.903508 -2.551997 -0.912865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455593 0.8230961 0.5806944 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.4022110393 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 2.65D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=138789719. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.284663450 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0071 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20125 -19.18626 -19.12475 -10.26661 -10.25629 Alpha occ. eigenvalues -- -10.25357 -10.25020 -10.20097 -10.18939 -10.18842 Alpha occ. eigenvalues -- -10.17836 -1.09402 -1.06222 -1.03141 -0.89649 Alpha occ. eigenvalues -- -0.79316 -0.77994 -0.72119 -0.66823 -0.63183 Alpha occ. eigenvalues -- -0.58256 -0.57146 -0.52183 -0.50817 -0.49218 Alpha occ. eigenvalues -- -0.48928 -0.45834 -0.44092 -0.43714 -0.41878 Alpha occ. eigenvalues -- -0.40376 -0.39959 -0.39152 -0.35895 -0.35535 Alpha occ. eigenvalues -- -0.35460 -0.33048 -0.26182 -0.24219 -0.23063 Alpha virt. eigenvalues -- -0.04924 0.00276 0.06144 0.07380 0.08109 Alpha virt. eigenvalues -- 0.10958 0.11718 0.13342 0.14484 0.14802 Alpha virt. eigenvalues -- 0.18041 0.18674 0.20224 0.21922 0.25859 Alpha virt. eigenvalues -- 0.29654 0.30706 0.36802 0.37251 0.40059 Alpha virt. eigenvalues -- 0.43917 0.49020 0.49589 0.51477 0.52544 Alpha virt. eigenvalues -- 0.52940 0.53845 0.54515 0.56770 0.57877 Alpha virt. eigenvalues -- 0.59235 0.60732 0.62537 0.63859 0.65217 Alpha virt. eigenvalues -- 0.65514 0.65525 0.71397 0.72121 0.73513 Alpha virt. eigenvalues -- 0.76092 0.78515 0.80235 0.80920 0.81910 Alpha virt. eigenvalues -- 0.84166 0.84378 0.84658 0.86770 0.89035 Alpha virt. eigenvalues -- 0.91624 0.93977 0.94658 0.97221 0.99344 Alpha virt. eigenvalues -- 1.00353 1.01198 1.03214 1.05924 1.06459 Alpha virt. eigenvalues -- 1.10736 1.12159 1.14868 1.21819 1.22667 Alpha virt. eigenvalues -- 1.24561 1.25955 1.29753 1.30301 1.33612 Alpha virt. eigenvalues -- 1.33822 1.37592 1.39653 1.43623 1.44991 Alpha virt. eigenvalues -- 1.48116 1.49787 1.51507 1.56255 1.63661 Alpha virt. eigenvalues -- 1.70267 1.72203 1.73236 1.77770 1.78617 Alpha virt. eigenvalues -- 1.80577 1.81703 1.85979 1.87934 1.89180 Alpha virt. eigenvalues -- 1.90592 1.93680 1.96810 1.97406 2.00570 Alpha virt. eigenvalues -- 2.04450 2.07559 2.07973 2.12068 2.12746 Alpha virt. eigenvalues -- 2.14206 2.16018 2.21435 2.21559 2.30345 Alpha virt. eigenvalues -- 2.31317 2.32807 2.35139 2.39524 2.41317 Alpha virt. eigenvalues -- 2.42544 2.42971 2.44665 2.58392 2.61157 Alpha virt. eigenvalues -- 2.61608 2.65173 2.68125 2.71285 2.75510 Alpha virt. eigenvalues -- 2.78692 2.81138 2.87665 2.92628 3.01520 Alpha virt. eigenvalues -- 3.04375 3.07922 3.15711 3.35624 3.60459 Alpha virt. eigenvalues -- 3.92254 3.96167 4.10121 4.14368 4.19283 Alpha virt. eigenvalues -- 4.22122 4.28569 4.34407 4.42815 4.61243 Alpha virt. eigenvalues -- 5.00341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891330 0.246615 -0.041549 -0.004530 0.000447 0.000021 2 O 0.246615 8.269687 0.257694 -0.068612 0.004322 0.000286 3 C -0.041549 0.257694 4.824945 0.356914 0.026458 -0.052060 4 C -0.004530 -0.068612 0.356914 5.411623 0.430018 -0.086386 5 C 0.000447 0.004322 0.026458 0.430018 5.083943 0.476595 6 C 0.000021 0.000286 -0.052060 -0.086386 0.476595 5.071086 7 C -0.000166 0.004190 -0.047290 -0.064822 -0.019250 0.475846 8 C 0.004256 -0.058959 0.439488 -0.035904 -0.038743 -0.014959 9 O 0.000207 -0.011546 -0.075212 0.008395 -0.000348 0.004079 10 H -0.001074 0.025597 -0.012767 0.001945 -0.000159 -0.000091 11 H 0.000003 -0.000054 0.008623 0.000516 0.004006 -0.043984 12 H 0.000000 0.000003 0.000387 0.008448 -0.041346 0.353296 13 C -0.000031 -0.000063 0.007962 -0.027447 0.186751 -0.042661 14 O 0.000000 0.000000 -0.000162 0.003938 -0.094099 0.006030 15 H -0.000015 0.000005 0.000527 -0.005774 -0.156222 0.015254 16 H 0.007649 -0.008799 -0.048011 0.338011 -0.042098 0.008470 17 H 0.364262 -0.037228 -0.004528 0.005010 -0.000222 -0.000002 18 H 0.381346 -0.030849 0.002517 0.000084 0.000009 0.000000 19 H 0.364464 -0.037139 -0.004697 0.004821 -0.000200 -0.000002 7 8 9 10 11 12 1 C -0.000166 0.004256 0.000207 -0.001074 0.000003 0.000000 2 O 0.004190 -0.058959 -0.011546 0.025597 -0.000054 0.000003 3 C -0.047290 0.439488 -0.075212 -0.012767 0.008623 0.000387 4 C -0.064822 -0.035904 0.008395 0.001945 0.000516 0.008448 5 C -0.019250 -0.038743 -0.000348 -0.000159 0.004006 -0.041346 6 C 0.475846 -0.014959 0.004079 -0.000091 -0.043984 0.353296 7 C 5.002522 0.558295 -0.058353 0.005226 0.346306 -0.044181 8 C 0.558295 4.558545 0.314036 -0.034673 -0.035268 0.004549 9 O -0.058353 0.314036 8.224953 0.245755 -0.002413 -0.000056 10 H 0.005226 -0.034673 0.245755 0.344024 -0.000262 0.000005 11 H 0.346306 -0.035268 -0.002413 -0.000262 0.582567 -0.006589 12 H -0.044181 0.004549 -0.000056 0.000005 -0.006589 0.556274 13 C 0.014165 0.000456 -0.000002 -0.000001 -0.000241 -0.010275 14 O 0.001812 -0.000013 0.000000 0.000000 0.000005 0.015314 15 H 0.000058 -0.000108 0.000000 0.000000 0.000006 0.000775 16 H 0.000695 0.002842 -0.000066 -0.000003 0.000023 -0.000157 17 H -0.000014 -0.000231 -0.000015 0.000095 0.000000 0.000000 18 H 0.000006 0.000062 0.000003 -0.000132 0.000000 0.000000 19 H -0.000012 -0.000257 -0.000015 0.000098 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000031 0.000000 -0.000015 0.007649 0.364262 0.381346 2 O -0.000063 0.000000 0.000005 -0.008799 -0.037228 -0.030849 3 C 0.007962 -0.000162 0.000527 -0.048011 -0.004528 0.002517 4 C -0.027447 0.003938 -0.005774 0.338011 0.005010 0.000084 5 C 0.186751 -0.094099 -0.156222 -0.042098 -0.000222 0.000009 6 C -0.042661 0.006030 0.015254 0.008470 -0.000002 0.000000 7 C 0.014165 0.001812 0.000058 0.000695 -0.000014 0.000006 8 C 0.000456 -0.000013 -0.000108 0.002842 -0.000231 0.000062 9 O -0.000002 0.000000 0.000000 -0.000066 -0.000015 0.000003 10 H -0.000001 0.000000 0.000000 -0.000003 0.000095 -0.000132 11 H -0.000241 0.000005 0.000006 0.000023 0.000000 0.000000 12 H -0.010275 0.015314 0.000775 -0.000157 0.000000 0.000000 13 C 4.790859 0.574426 0.366717 -0.008054 -0.000002 0.000000 14 O 0.574426 7.990750 -0.070029 0.000092 0.000000 0.000000 15 H 0.366717 -0.070029 0.760088 0.014386 -0.000009 0.000000 16 H -0.008054 0.000092 0.014386 0.590179 0.001897 -0.000144 17 H -0.000002 0.000000 -0.000009 0.001897 0.586201 -0.031578 18 H 0.000000 0.000000 0.000000 -0.000144 -0.031578 0.536850 19 H -0.000002 0.000000 -0.000009 0.001938 -0.042220 -0.031799 19 1 C 0.364464 2 O -0.037139 3 C -0.004697 4 C 0.004821 5 C -0.000200 6 C -0.000002 7 C -0.000012 8 C -0.000257 9 O -0.000015 10 H 0.000098 11 H 0.000000 12 H 0.000000 13 C -0.000002 14 O 0.000000 15 H -0.000009 16 H 0.001938 17 H -0.042220 18 H -0.031799 19 H 0.586435 Mulliken charges: 1 1 C -0.213236 2 O -0.555149 3 C 0.360760 4 C -0.276249 5 C 0.180138 6 C -0.170817 7 C -0.175034 8 C 0.336584 9 O -0.649404 10 H 0.426417 11 H 0.146754 12 H 0.163553 13 C 0.147443 14 O -0.428066 15 H 0.074352 16 H 0.141149 17 H 0.158584 18 H 0.173623 19 H 0.158598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277569 2 O -0.555149 3 C 0.360760 4 C -0.135100 5 C 0.180138 6 C -0.007264 7 C -0.028279 8 C 0.336584 9 O -0.222987 13 C 0.221795 14 O -0.428066 Electronic spatial extent (au): = 1842.9538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4441 Y= -2.1273 Z= 0.0168 Tot= 4.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4761 YY= -56.9809 ZZ= -63.3969 XY= 7.3640 XZ= -0.0693 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1914 YY= 7.3037 ZZ= 0.8877 XY= 7.3640 XZ= -0.0693 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.4717 YYY= -13.2832 ZZZ= 0.0178 XYY= -1.0184 XXY= -0.5577 XXZ= 0.1095 XZZ= -1.9514 YZZ= -1.6727 YYZ= 0.0352 XYZ= 0.0799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1671.5725 YYYY= -719.9611 ZZZZ= -65.6657 XXXY= 43.5487 XXXZ= -0.6007 YYYX= 42.8096 YYYZ= 0.1466 ZZZX= 0.0297 ZZZY= -0.0504 XXYY= -342.9401 XXZZ= -256.0073 YYZZ= -137.4498 XXYZ= -0.0670 YYXZ= -0.0371 ZZXY= -4.4379 N-N= 5.954022110393D+02 E-N=-2.440386322748D+03 KE= 5.315239339044D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002422579 -0.000011626 -0.011402237 2 8 -0.008450960 -0.000094272 0.011660226 3 6 -0.023453124 0.000234791 -0.046638978 4 6 -0.017393529 0.000828553 -0.068353321 5 6 -0.017154261 -0.000189205 0.010685221 6 6 0.039431012 -0.000478470 0.053908020 7 6 0.001725041 -0.000918454 0.073643092 8 6 -0.060249067 -0.000694161 0.025835930 9 8 0.000759809 -0.000083086 0.005122981 10 1 -0.000213707 0.000070583 -0.002271629 11 1 -0.003674942 0.000109969 -0.010765212 12 1 -0.007195310 0.000141629 -0.012370058 13 6 0.069632297 0.001118024 -0.058931675 14 8 0.024855637 -0.000027427 0.013802294 15 1 -0.004415524 0.000027419 -0.002727491 16 1 0.000577563 -0.000118314 0.008924686 17 1 -0.002664593 0.012172116 0.000883145 18 1 0.012826423 0.000083822 0.008122433 19 1 -0.002520185 -0.012171891 0.000872574 ------------------------------------------------------------------- Cartesian Forces: Max 0.073643092 RMS 0.023982727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101991740 RMS 0.020599684 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01508 0.01996 0.02188 0.02607 0.02634 Eigenvalues --- 0.02634 0.02676 0.02755 0.02775 0.02790 Eigenvalues --- 0.02822 0.02854 0.02860 0.02874 0.10182 Eigenvalues --- 0.10645 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22375 0.23489 0.24601 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31971 0.31977 0.32033 Eigenvalues --- 0.32114 0.33231 0.33273 0.33538 0.43388 Eigenvalues --- 0.49659 0.49673 0.49988 0.52442 0.53143 Eigenvalues --- 0.53198 0.55198 0.56131 0.56247 0.56949 Eigenvalues --- 1.00256 RFO step: Lambda=-5.98734672D-02 EMin= 1.50754946D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.06600279 RMS(Int)= 0.00046919 Iteration 2 RMS(Cart)= 0.00064777 RMS(Int)= 0.00003993 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67194 0.00153 0.00000 0.00284 0.00284 2.67478 R2 2.10897 -0.01154 0.00000 -0.02785 -0.02785 2.08111 R3 2.10784 -0.01469 0.00000 -0.03539 -0.03539 2.07245 R4 2.10885 -0.01152 0.00000 -0.02778 -0.02778 2.08107 R5 2.60211 -0.00217 0.00000 -0.00357 -0.00357 2.59854 R6 2.55017 0.04661 0.00000 0.06929 0.06928 2.61945 R7 2.55402 0.06089 0.00000 0.09072 0.09066 2.64468 R8 2.54088 0.06714 0.00000 0.09945 0.09950 2.64038 R9 2.08117 -0.00887 0.00000 -0.02055 -0.02055 2.06062 R10 2.53493 0.07325 0.00000 0.10782 0.10788 2.64281 R11 2.56769 0.10199 0.00000 0.15781 0.15781 2.72551 R12 2.53190 0.05694 0.00000 0.08301 0.08302 2.61491 R13 2.08647 -0.01297 0.00000 -0.03028 -0.03028 2.05619 R14 2.53994 0.05603 0.00000 0.08181 0.08176 2.62169 R15 2.08575 -0.01056 0.00000 -0.02463 -0.02463 2.06112 R16 2.57478 0.00085 0.00000 0.00134 0.00134 2.57612 R17 1.83520 0.00174 0.00000 0.00269 0.00269 1.83789 R18 2.28536 0.02841 0.00000 0.02449 0.02449 2.30985 R19 2.10636 0.00276 0.00000 0.00663 0.00663 2.11299 A1 1.92517 0.00450 0.00000 0.01840 0.01842 1.94359 A2 1.88018 -0.00647 0.00000 -0.02630 -0.02620 1.85399 A3 1.92546 0.00450 0.00000 0.01840 0.01842 1.94387 A4 1.88811 0.00164 0.00000 0.00753 0.00763 1.89574 A5 1.95495 -0.00599 0.00000 -0.02614 -0.02619 1.92876 A6 1.88765 0.00162 0.00000 0.00743 0.00753 1.89518 A7 2.08450 -0.00373 0.00000 -0.01102 -0.01102 2.07348 A8 2.17824 0.00661 0.00000 0.02122 0.02125 2.19949 A9 2.05068 -0.01673 0.00000 -0.04776 -0.04772 2.00296 A10 2.05427 0.01011 0.00000 0.02654 0.02647 2.08074 A11 2.12687 -0.00384 0.00000 -0.01247 -0.01243 2.11443 A12 2.08606 0.00313 0.00000 0.01127 0.01126 2.09731 A13 2.07026 0.00071 0.00000 0.00120 0.00118 2.07144 A14 2.09386 -0.00734 0.00000 -0.01821 -0.01811 2.07575 A15 2.10101 -0.00136 0.00000 -0.00575 -0.00580 2.09521 A16 2.08832 0.00869 0.00000 0.02396 0.02391 2.11223 A17 2.07034 0.00683 0.00000 0.02621 0.02628 2.09662 A18 2.13591 -0.00973 0.00000 -0.03940 -0.03944 2.09647 A19 2.07693 0.00290 0.00000 0.01320 0.01316 2.09010 A20 2.12334 -0.00562 0.00000 -0.01830 -0.01833 2.10501 A21 2.08105 0.00723 0.00000 0.02756 0.02758 2.10864 A22 2.07879 -0.00161 0.00000 -0.00927 -0.00925 2.06954 A23 2.09769 -0.00015 0.00000 -0.00377 -0.00387 2.09382 A24 2.09158 0.00228 0.00000 0.00839 0.00845 2.10002 A25 2.09391 -0.00213 0.00000 -0.00462 -0.00457 2.08934 A26 1.88572 -0.00273 0.00000 -0.01136 -0.01136 1.87436 A27 2.19848 0.00138 0.00000 0.00451 0.00451 2.20299 A28 2.03905 -0.00532 0.00000 -0.02153 -0.02153 2.01752 A29 2.04565 0.00394 0.00000 0.01702 0.01702 2.06268 D1 1.07809 -0.00069 0.00000 -0.00399 -0.00386 1.07423 D2 3.13539 -0.00001 0.00000 -0.00014 -0.00014 3.13525 D3 -1.09089 0.00065 0.00000 0.00359 0.00347 -1.08742 D4 0.01302 -0.00002 0.00000 -0.00031 -0.00031 0.01270 D5 -3.12598 -0.00012 0.00000 -0.00124 -0.00123 -3.12721 D6 -3.13980 -0.00005 0.00000 -0.00069 -0.00071 -3.14051 D7 0.00189 -0.00005 0.00000 -0.00059 -0.00061 0.00128 D8 -0.00080 0.00001 0.00000 0.00014 0.00014 -0.00066 D9 3.14088 0.00002 0.00000 0.00024 0.00024 3.14113 D10 3.14009 0.00008 0.00000 0.00070 0.00069 3.14077 D11 -0.00111 0.00005 0.00000 0.00047 0.00046 -0.00065 D12 0.00090 -0.00001 0.00000 -0.00016 -0.00016 0.00074 D13 -3.14029 -0.00004 0.00000 -0.00040 -0.00039 -3.14069 D14 0.00039 0.00000 0.00000 -0.00006 -0.00006 0.00032 D15 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D16 -3.14130 -0.00001 0.00000 -0.00016 -0.00016 -3.14146 D17 -0.00001 -0.00001 0.00000 -0.00010 -0.00011 -0.00012 D18 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D19 3.14107 0.00001 0.00000 0.00009 0.00009 3.14116 D20 -3.14134 -0.00001 0.00000 -0.00006 -0.00006 -3.14140 D21 -0.00022 0.00001 0.00000 0.00004 0.00004 -0.00018 D22 -3.14141 -0.00002 0.00000 -0.00018 -0.00018 -3.14158 D23 -0.00021 0.00002 0.00000 0.00015 0.00015 -0.00007 D24 -0.00011 -0.00001 0.00000 -0.00013 -0.00013 -0.00024 D25 3.14108 0.00002 0.00000 0.00020 0.00020 3.14127 D26 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D27 3.14125 0.00001 0.00000 0.00006 0.00005 3.14131 D28 -3.14097 -0.00001 0.00000 -0.00011 -0.00011 -3.14108 D29 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D30 -0.00060 0.00002 0.00000 0.00012 0.00012 -0.00048 D31 3.14059 0.00004 0.00000 0.00036 0.00035 3.14094 D32 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D33 -0.00050 0.00003 0.00000 0.00027 0.00027 -0.00023 D34 0.00492 -0.00003 0.00000 -0.00038 -0.00039 0.00454 D35 -3.13627 -0.00006 0.00000 -0.00062 -0.00062 -3.13689 Item Value Threshold Converged? Maximum Force 0.101992 0.000450 NO RMS Force 0.020600 0.000300 NO Maximum Displacement 0.268260 0.001800 NO RMS Displacement 0.065931 0.001200 NO Predicted change in Energy=-3.241892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046782 -0.000086 0.001607 2 8 0 -0.029133 -0.000833 1.416927 3 6 0 1.184018 -0.000666 2.064335 4 6 0 2.430982 0.014424 1.459135 5 6 0 3.603337 0.011712 2.219285 6 6 0 3.505153 -0.007003 3.614223 7 6 0 2.262544 -0.022429 4.222875 8 6 0 1.102890 -0.019720 3.461358 9 8 0 -0.111734 -0.035871 4.080070 10 1 0 -0.792064 -0.035320 3.385056 11 1 0 2.172903 -0.037360 5.309782 12 1 0 4.405665 -0.009842 4.224966 13 6 0 4.888440 0.027754 1.564755 14 8 0 5.979616 0.027223 2.115577 15 1 0 4.861120 0.041808 0.447032 16 1 0 2.512228 0.028917 0.371829 17 1 0 0.437186 -0.901427 -0.406038 18 1 0 -1.103509 -0.007054 -0.291681 19 1 0 0.424411 0.908341 -0.405211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415431 0.000000 3 C 2.402024 1.375089 0.000000 4 C 2.874703 2.460524 1.386151 0.000000 5 C 4.271019 3.720050 2.424308 1.397230 0.000000 6 C 5.066289 4.161649 2.791032 2.408050 1.398514 7 C 4.811715 3.622926 2.413087 2.769114 2.411071 8 C 3.645821 2.336991 1.399506 2.402892 2.792126 9 O 4.079137 2.664654 2.396539 3.652018 4.155303 10 H 3.464739 2.111110 2.377058 3.754953 4.547613 11 H 5.753704 4.472651 3.392958 3.859633 3.405836 12 H 6.136867 5.249056 3.879100 3.398497 2.160312 13 C 5.176932 4.919878 3.738066 2.459763 1.442275 14 O 6.386478 6.049294 4.795953 3.608862 2.378592 15 H 4.928251 4.985688 4.017282 2.632617 2.173432 16 H 2.585816 2.748023 2.151650 1.090433 2.145672 17 H 1.101278 2.086079 2.733473 2.879736 4.213153 18 H 1.096694 2.018333 3.283844 3.944420 5.334764 19 H 1.101255 2.086261 2.738969 2.881180 4.218707 6 7 8 9 10 6 C 0.000000 7 C 1.383753 0.000000 8 C 2.407155 1.387341 0.000000 9 O 3.646878 2.378607 1.363223 0.000000 10 H 4.303417 3.167450 1.896554 0.972571 0.000000 11 H 2.156555 1.090699 2.135863 2.594564 3.534912 12 H 1.088089 2.143159 3.389914 4.519797 5.265215 13 C 2.472855 3.736771 4.234353 5.597554 5.965368 14 O 2.893109 4.273148 5.059228 6.400607 6.889931 15 H 3.445595 4.584072 4.818116 6.159081 6.371533 16 H 3.391210 3.859474 3.396143 4.543174 4.472361 17 H 5.135651 5.052862 4.022104 4.601703 4.078430 18 H 6.041180 5.631321 4.353580 4.482929 3.690013 19 H 5.146325 5.065989 4.033854 4.614838 4.091018 11 12 13 14 15 11 H 0.000000 12 H 2.482500 0.000000 13 C 4.626403 2.703925 0.000000 14 O 4.969726 2.632151 1.222322 0.000000 15 H 5.556898 3.805640 1.118145 2.008803 0.000000 16 H 4.950041 4.293398 2.658845 3.881165 2.350130 17 H 6.035721 6.163599 4.955913 6.159503 4.603109 18 H 6.489390 7.123981 6.273040 7.481092 6.010398 19 H 6.050844 6.175109 4.958200 6.163687 4.600172 16 17 18 19 16 H 0.000000 17 H 2.403418 0.000000 18 H 3.676289 1.785139 0.000000 19 H 2.395027 1.809813 1.784763 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362783 -2.158831 0.007368 2 8 0 -2.249765 -0.747987 -0.006481 3 6 0 -0.995754 -0.183784 -0.004617 4 6 0 0.207645 -0.871712 -0.004399 5 6 0 1.428536 -0.192251 -0.001124 6 6 0 1.424495 1.206253 0.002369 7 6 0 0.225671 1.897335 0.002484 8 6 0 -0.982640 1.215654 -0.000683 9 8 0 -2.152870 1.914896 0.000255 10 1 0 -2.878489 1.267309 0.002018 11 1 0 0.209413 2.987908 0.005460 12 1 0 2.364094 1.754962 0.005361 13 6 0 2.666668 -0.931972 -0.001071 14 8 0 3.792468 -0.455908 0.001614 15 1 0 2.564151 -2.045404 -0.003694 16 1 0 0.215499 -1.962114 -0.006994 17 1 0 -1.913273 -2.588324 0.916374 18 1 0 -3.436901 -2.380198 0.009752 19 1 0 -1.914185 -2.606302 -0.893349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8876634 0.7740570 0.5509311 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.1848582821 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 3.61D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000020 0.000005 -0.011411 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=138789719. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.314803488 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003094133 0.000009306 -0.005174015 2 8 -0.000436878 -0.000034993 0.006299965 3 6 0.001335933 -0.000018528 -0.010840858 4 6 -0.004603866 0.000169565 -0.013774302 5 6 -0.009497875 -0.000201062 0.011827544 6 6 0.004311748 -0.000038180 0.005640843 7 6 0.002539456 -0.000113592 0.012434049 8 6 -0.013465376 -0.000142005 0.006986239 9 8 0.005197488 0.000020527 -0.001375620 10 1 -0.000399240 0.000054331 -0.001285843 11 1 -0.000808033 0.000029752 -0.003497463 12 1 -0.000262098 0.000055630 -0.003481718 13 6 0.023733888 0.000309263 -0.013782818 14 8 -0.004510036 -0.000060439 0.002727277 15 1 -0.003761803 -0.000041544 0.001804205 16 1 -0.000251282 -0.000040089 0.002501781 17 1 0.000570060 0.003124212 0.000617675 18 1 0.002785543 0.000017769 0.001760310 19 1 0.000616505 -0.003099921 0.000612749 ------------------------------------------------------------------- Cartesian Forces: Max 0.023733888 RMS 0.005879821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017973081 RMS 0.003305340 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.01D-02 DEPred=-3.24D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0016D-01 Trust test= 9.30D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01508 0.01996 0.02188 0.02612 0.02634 Eigenvalues --- 0.02634 0.02676 0.02754 0.02774 0.02790 Eigenvalues --- 0.02822 0.02855 0.02861 0.02875 0.10026 Eigenvalues --- 0.10694 0.15865 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.21940 Eigenvalues --- 0.22368 0.23450 0.24667 0.24932 0.25000 Eigenvalues --- 0.25000 0.25104 0.31941 0.31974 0.32017 Eigenvalues --- 0.32161 0.33222 0.33261 0.33522 0.43357 Eigenvalues --- 0.49544 0.50032 0.50125 0.51560 0.53080 Eigenvalues --- 0.53224 0.55056 0.56097 0.56952 0.60566 Eigenvalues --- 1.01122 RFO step: Lambda=-1.38069602D-03 EMin= 1.50754973D-02 Quartic linear search produced a step of 0.19922. Iteration 1 RMS(Cart)= 0.01526408 RMS(Int)= 0.00014613 Iteration 2 RMS(Cart)= 0.00020017 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67478 0.00219 0.00057 0.00550 0.00606 2.68084 R2 2.08111 -0.00253 -0.00555 -0.00440 -0.00995 2.07116 R3 2.07245 -0.00316 -0.00705 -0.00535 -0.01240 2.06005 R4 2.08107 -0.00252 -0.00554 -0.00436 -0.00989 2.07118 R5 2.59854 -0.00233 -0.00071 -0.00495 -0.00566 2.59288 R6 2.61945 0.00189 0.01380 -0.00894 0.00486 2.62431 R7 2.64468 0.00977 0.01806 0.00445 0.02251 2.66719 R8 2.64038 0.00921 0.01982 0.00073 0.02056 2.66095 R9 2.06062 -0.00251 -0.00409 -0.00521 -0.00931 2.05132 R10 2.64281 0.00579 0.02149 -0.00826 0.01324 2.65605 R11 2.72551 0.01797 0.03144 0.01078 0.04223 2.76773 R12 2.61491 0.00560 0.01654 -0.00392 0.01261 2.62753 R13 2.05619 -0.00217 -0.00603 -0.00229 -0.00833 2.04786 R14 2.62169 0.00809 0.01629 0.00196 0.01824 2.63993 R15 2.06112 -0.00342 -0.00491 -0.00779 -0.01269 2.04843 R16 2.57612 -0.00548 0.00027 -0.01275 -0.01249 2.56363 R17 1.83789 0.00120 0.00054 0.00220 0.00274 1.84063 R18 2.30985 -0.00279 0.00488 -0.00804 -0.00316 2.30669 R19 2.11299 -0.00172 0.00132 -0.00759 -0.00627 2.10672 A1 1.94359 0.00012 0.00367 -0.00403 -0.00039 1.94319 A2 1.85399 -0.00067 -0.00522 0.00293 -0.00228 1.85171 A3 1.94387 0.00011 0.00367 -0.00410 -0.00047 1.94341 A4 1.89574 0.00130 0.00152 0.01194 0.01347 1.90921 A5 1.92876 -0.00201 -0.00522 -0.01679 -0.02207 1.90669 A6 1.89518 0.00130 0.00150 0.01193 0.01344 1.90862 A7 2.07348 -0.00253 -0.00220 -0.01013 -0.01233 2.06115 A8 2.19949 0.00197 0.00423 0.00521 0.00944 2.20893 A9 2.00296 -0.00433 -0.00951 -0.01263 -0.02214 1.98082 A10 2.08074 0.00236 0.00527 0.00742 0.01270 2.09344 A11 2.11443 -0.00380 -0.00248 -0.01822 -0.02068 2.09375 A12 2.09731 0.00184 0.00224 0.00781 0.01004 2.10735 A13 2.07144 0.00196 0.00023 0.01041 0.01064 2.08208 A14 2.07575 0.00288 -0.00361 0.01684 0.01325 2.08900 A15 2.09521 -0.00194 -0.00116 -0.00816 -0.00933 2.08588 A16 2.11223 -0.00094 0.00476 -0.00867 -0.00392 2.10831 A17 2.09662 0.00070 0.00523 -0.00041 0.00482 2.10144 A18 2.09647 -0.00315 -0.00786 -0.01628 -0.02414 2.07233 A19 2.09010 0.00246 0.00262 0.01670 0.01932 2.10941 A20 2.10501 -0.00265 -0.00365 -0.01001 -0.01367 2.09133 A21 2.10864 0.00245 0.00550 0.01037 0.01587 2.12451 A22 2.06954 0.00019 -0.00184 -0.00036 -0.00219 2.06735 A23 2.09382 0.00051 -0.00077 0.00438 0.00359 2.09741 A24 2.10002 -0.00109 0.00168 -0.00730 -0.00561 2.09441 A25 2.08934 0.00057 -0.00091 0.00292 0.00202 2.09136 A26 1.87436 -0.00113 -0.00226 -0.00654 -0.00880 1.86556 A27 2.20299 -0.00421 0.00090 -0.02360 -0.02270 2.18029 A28 2.01752 -0.00191 -0.00429 -0.01486 -0.01914 1.99838 A29 2.06268 0.00612 0.00339 0.03845 0.04184 2.10452 D1 1.07423 -0.00123 -0.00077 -0.01419 -0.01491 1.05932 D2 3.13525 0.00000 -0.00003 -0.00026 -0.00029 3.13496 D3 -1.08742 0.00122 0.00069 0.01361 0.01425 -1.07318 D4 0.01270 -0.00004 -0.00006 -0.00252 -0.00260 0.01010 D5 -3.12721 -0.00009 -0.00025 -0.00481 -0.00505 -3.13226 D6 -3.14051 -0.00004 -0.00014 -0.00194 -0.00211 3.14056 D7 0.00128 -0.00004 -0.00012 -0.00176 -0.00190 -0.00062 D8 -0.00066 0.00001 0.00003 0.00042 0.00045 -0.00022 D9 3.14113 0.00001 0.00005 0.00061 0.00066 -3.14139 D10 3.14077 0.00004 0.00014 0.00169 0.00180 -3.14061 D11 -0.00065 0.00003 0.00009 0.00116 0.00123 0.00058 D12 0.00074 -0.00001 -0.00003 -0.00043 -0.00047 0.00027 D13 -3.14069 -0.00002 -0.00008 -0.00096 -0.00104 3.14146 D14 0.00032 0.00000 -0.00001 -0.00023 -0.00025 0.00008 D15 -3.14151 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D16 -3.14146 -0.00001 -0.00003 -0.00042 -0.00046 3.14126 D17 -0.00012 -0.00001 -0.00002 -0.00026 -0.00028 -0.00040 D18 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D19 3.14116 0.00001 0.00002 0.00027 0.00029 3.14145 D20 -3.14140 0.00000 -0.00001 -0.00010 -0.00011 -3.14151 D21 -0.00018 0.00000 0.00001 0.00011 0.00011 -0.00007 D22 -3.14158 0.00000 -0.00004 -0.00013 -0.00016 3.14144 D23 -0.00007 0.00000 0.00003 0.00006 0.00009 0.00002 D24 -0.00024 0.00000 -0.00003 0.00004 0.00002 -0.00022 D25 3.14127 0.00001 0.00004 0.00023 0.00027 3.14155 D26 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D27 3.14131 0.00000 0.00001 0.00007 0.00008 3.14138 D28 -3.14108 -0.00001 -0.00002 -0.00030 -0.00032 -3.14140 D29 0.00009 0.00000 -0.00001 -0.00013 -0.00014 -0.00005 D30 -0.00048 0.00001 0.00002 0.00029 0.00030 -0.00018 D31 3.14094 0.00002 0.00007 0.00081 0.00087 -3.14137 D32 3.14153 0.00000 0.00001 0.00012 0.00013 -3.14153 D33 -0.00023 0.00002 0.00005 0.00065 0.00070 0.00047 D34 0.00454 -0.00003 -0.00008 -0.00183 -0.00191 0.00263 D35 -3.13689 -0.00005 -0.00012 -0.00236 -0.00248 -3.13937 Item Value Threshold Converged? Maximum Force 0.017973 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.053353 0.001800 NO RMS Displacement 0.015221 0.001200 NO Predicted change in Energy=-1.225507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059062 0.001145 0.010888 2 8 0 -0.034298 -0.003811 1.429302 3 6 0 1.187209 -0.003799 2.054247 4 6 0 2.431676 0.011902 1.438122 5 6 0 3.603235 0.010893 2.219292 6 6 0 3.505151 -0.006135 3.621283 7 6 0 2.259780 -0.021972 4.239417 8 6 0 1.098572 -0.021009 3.462772 9 8 0 -0.116532 -0.036197 4.065843 10 1 0 -0.784367 -0.034715 3.356823 11 1 0 2.159218 -0.035448 5.318640 12 1 0 4.416678 -0.006800 4.207360 13 6 0 4.910557 0.027546 1.559183 14 8 0 5.985451 0.028381 2.137612 15 1 0 4.865881 0.040189 0.445321 16 1 0 2.514916 0.025412 0.355893 17 1 0 0.435208 -0.886754 -0.399690 18 1 0 -1.111543 -0.006712 -0.273033 19 1 0 0.419540 0.900453 -0.393395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418639 0.000000 3 C 2.393435 1.372092 0.000000 4 C 2.870695 2.466040 1.388724 0.000000 5 C 4.276630 3.722358 2.421701 1.408112 0.000000 6 C 5.073325 4.163231 2.797939 2.432872 1.405521 7 C 4.822657 3.627653 2.434278 2.806769 2.426285 8 C 3.640894 2.327808 1.411416 2.424346 2.796533 9 O 4.055534 2.638021 2.397355 3.660683 4.153148 10 H 3.423833 2.068549 2.363213 3.745200 4.532892 11 H 5.752768 4.465363 3.406181 3.890360 3.419545 12 H 6.135363 5.246789 3.881413 3.407236 2.148118 13 C 5.205288 4.946660 3.756246 2.481884 1.464620 14 O 6.407795 6.061363 4.799074 3.621999 2.383680 15 H 4.944221 4.998191 4.015371 2.629032 2.177638 16 H 2.597111 2.766145 2.155937 1.085509 2.157987 17 H 1.096012 2.084524 2.714208 2.858500 4.207284 18 H 1.090133 2.014550 3.271163 3.934819 5.333023 19 H 1.096020 2.084679 2.719915 2.862284 4.213474 6 7 8 9 10 6 C 0.000000 7 C 1.390429 0.000000 8 C 2.411840 1.396990 0.000000 9 O 3.648990 2.382685 1.356615 0.000000 10 H 4.297758 3.169537 1.885968 0.974020 0.000000 11 H 2.166429 1.083982 2.137622 2.597796 3.537432 12 H 1.083682 2.157190 3.400653 4.535514 5.270205 13 C 2.495708 3.769977 4.261131 5.617743 5.972231 14 O 2.890391 4.277937 5.063603 6.399722 6.879019 15 H 3.455498 4.603346 4.827149 6.159420 6.356710 16 H 3.412379 3.892184 3.414803 4.548851 4.460322 17 H 5.135004 5.059469 4.013500 4.579176 4.040387 18 H 6.039832 5.632785 4.340628 4.451602 3.644679 19 H 5.143981 5.069546 4.022461 4.587972 4.048218 11 12 13 14 15 11 H 0.000000 12 H 2.516324 0.000000 13 C 4.659115 2.694056 0.000000 14 O 4.976251 2.597334 1.220647 0.000000 15 H 5.575032 3.789053 1.114829 2.029144 0.000000 16 H 4.975850 4.295524 2.680859 3.901172 2.352712 17 H 6.032930 6.152344 4.970098 6.170946 4.604795 18 H 6.478080 7.115838 6.294750 7.495317 6.020618 19 H 6.043984 6.161750 4.974310 6.176235 4.605806 16 17 18 19 16 H 0.000000 17 H 2.393354 0.000000 18 H 3.680732 1.784083 0.000000 19 H 2.391178 1.787287 1.783719 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378394 -2.146128 0.004595 2 8 0 -2.255569 -0.732847 -0.004807 3 6 0 -0.993771 -0.193871 -0.002125 4 6 0 0.205154 -0.894679 -0.002235 5 6 0 1.427928 -0.196396 -0.000507 6 6 0 1.426985 1.209123 0.001416 7 6 0 0.227295 1.911999 0.001635 8 6 0 -0.984840 1.217515 -0.000018 9 8 0 -2.155374 1.903266 -0.000068 10 1 0 -2.870647 1.242132 0.000744 11 1 0 0.201569 2.995675 0.003295 12 1 0 2.376857 1.730761 0.002864 13 6 0 2.686519 -0.945437 -0.000649 14 8 0 3.798845 -0.442736 0.000595 15 1 0 2.564957 -2.053617 -0.002204 16 1 0 0.213394 -1.980156 -0.004028 17 1 0 -1.919702 -2.580328 0.900315 18 1 0 -3.448028 -2.356517 0.007521 19 1 0 -1.922879 -2.592166 -0.886930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8912742 0.7697035 0.5489764 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1303855117 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 3.86D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000004 0.000344 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=138789719. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.316259263 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000739895 0.000031469 -0.001057774 2 8 -0.000580868 -0.000086143 0.000510530 3 6 0.002434082 0.000079991 -0.000903898 4 6 -0.001342686 -0.000015329 0.000560964 5 6 -0.005391124 -0.000117837 0.004810475 6 6 -0.000929512 0.000020602 -0.002531975 7 6 0.000210766 0.000017358 -0.002066700 8 6 0.000156679 0.000013833 0.002850664 9 8 0.001132664 -0.000018053 -0.001260282 10 1 -0.000635491 0.000020390 0.000086194 11 1 -0.000109623 -0.000009323 0.000891972 12 1 0.001055477 0.000010164 0.000090307 13 6 0.006227337 0.000057592 0.000589543 14 8 -0.002302183 0.000002980 -0.002320486 15 1 0.000444397 -0.000006810 0.000281573 16 1 0.000191662 0.000004065 -0.000344932 17 1 0.000431390 -0.000890726 -0.000004796 18 1 -0.000704232 -0.000011875 -0.000198818 19 1 0.000451159 0.000897654 0.000017439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006227337 RMS 0.001573273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004550903 RMS 0.000852827 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-03 DEPred=-1.23D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2428D-01 Trust test= 1.19D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01508 0.01996 0.02187 0.02614 0.02634 Eigenvalues --- 0.02634 0.02677 0.02754 0.02775 0.02790 Eigenvalues --- 0.02822 0.02855 0.02861 0.02875 0.10029 Eigenvalues --- 0.10665 0.15198 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.16330 0.21887 Eigenvalues --- 0.22664 0.23170 0.24652 0.24731 0.25000 Eigenvalues --- 0.25093 0.25171 0.31974 0.31980 0.32077 Eigenvalues --- 0.32275 0.33253 0.33467 0.33636 0.41613 Eigenvalues --- 0.44575 0.49889 0.50208 0.50616 0.52919 Eigenvalues --- 0.53169 0.55037 0.56130 0.56962 0.62138 Eigenvalues --- 1.01695 RFO step: Lambda=-1.36573122D-04 EMin= 1.50756098D-02 Quartic linear search produced a step of 0.03215. Iteration 1 RMS(Cart)= 0.00387839 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68084 0.00126 0.00019 0.00305 0.00325 2.68409 R2 2.07116 0.00092 -0.00032 0.00273 0.00241 2.07357 R3 2.06005 0.00073 -0.00040 0.00206 0.00166 2.06171 R4 2.07118 0.00093 -0.00032 0.00276 0.00244 2.07362 R5 2.59288 0.00135 -0.00018 0.00273 0.00254 2.59542 R6 2.62431 -0.00163 0.00016 -0.00256 -0.00240 2.62191 R7 2.66719 0.00097 0.00072 0.00263 0.00335 2.67054 R8 2.66095 -0.00003 0.00066 0.00048 0.00114 2.66209 R9 2.05132 0.00036 -0.00030 0.00092 0.00062 2.05193 R10 2.65605 -0.00296 0.00043 -0.00494 -0.00451 2.65154 R11 2.76773 0.00455 0.00136 0.00987 0.01123 2.77896 R12 2.62753 -0.00072 0.00041 -0.00090 -0.00050 2.62703 R13 2.04786 0.00094 -0.00027 0.00267 0.00240 2.05026 R14 2.63993 -0.00077 0.00059 -0.00078 -0.00020 2.63973 R15 2.04843 0.00090 -0.00041 0.00255 0.00214 2.05057 R16 2.56363 -0.00097 -0.00040 -0.00198 -0.00238 2.56125 R17 1.84063 0.00038 0.00009 0.00076 0.00085 1.84148 R18 2.30669 -0.00312 -0.00010 -0.00312 -0.00322 2.30347 R19 2.10672 -0.00030 -0.00020 -0.00098 -0.00118 2.10554 A1 1.94319 -0.00046 -0.00001 -0.00294 -0.00296 1.94024 A2 1.85171 0.00021 -0.00007 0.00132 0.00125 1.85296 A3 1.94341 -0.00049 -0.00001 -0.00313 -0.00314 1.94026 A4 1.90921 0.00016 0.00043 0.00140 0.00183 1.91104 A5 1.90669 0.00040 -0.00071 0.00184 0.00113 1.90781 A6 1.90862 0.00019 0.00043 0.00161 0.00205 1.91067 A7 2.06115 0.00070 -0.00040 0.00271 0.00231 2.06346 A8 2.20893 0.00031 0.00030 0.00108 0.00139 2.21032 A9 1.98082 -0.00001 -0.00071 -0.00085 -0.00156 1.97926 A10 2.09344 -0.00030 0.00041 -0.00024 0.00017 2.09361 A11 2.09375 -0.00039 -0.00066 -0.00199 -0.00265 2.09110 A12 2.10735 0.00037 0.00032 0.00213 0.00245 2.10980 A13 2.08208 0.00003 0.00034 -0.00014 0.00021 2.08228 A14 2.08900 0.00093 0.00043 0.00319 0.00362 2.09261 A15 2.08588 -0.00015 -0.00030 -0.00041 -0.00071 2.08517 A16 2.10831 -0.00078 -0.00013 -0.00278 -0.00291 2.10540 A17 2.10144 -0.00004 0.00016 -0.00071 -0.00056 2.10088 A18 2.07233 -0.00048 -0.00078 -0.00323 -0.00400 2.06833 A19 2.10941 0.00052 0.00062 0.00394 0.00456 2.11398 A20 2.09133 -0.00003 -0.00044 -0.00032 -0.00076 2.09057 A21 2.12451 0.00005 0.00051 0.00056 0.00107 2.12557 A22 2.06735 -0.00002 -0.00007 -0.00024 -0.00031 2.06704 A23 2.09741 -0.00016 0.00012 0.00007 0.00018 2.09759 A24 2.09441 -0.00051 -0.00018 -0.00247 -0.00265 2.09177 A25 2.09136 0.00068 0.00006 0.00240 0.00247 2.09383 A26 1.86556 0.00096 -0.00028 0.00600 0.00572 1.87128 A27 2.18029 0.00115 -0.00073 0.00524 0.00451 2.18480 A28 1.99838 -0.00012 -0.00062 -0.00006 -0.00067 1.99771 A29 2.10452 -0.00103 0.00135 -0.00518 -0.00384 2.10068 D1 1.05932 -0.00006 -0.00048 0.00011 -0.00036 1.05895 D2 3.13496 0.00001 -0.00001 0.00099 0.00098 3.13594 D3 -1.07318 0.00010 0.00046 0.00203 0.00249 -1.07069 D4 0.01010 -0.00003 -0.00008 -0.00172 -0.00180 0.00831 D5 -3.13226 -0.00002 -0.00016 -0.00133 -0.00149 -3.13375 D6 3.14056 0.00002 -0.00007 0.00060 0.00054 3.14110 D7 -0.00062 0.00001 -0.00006 0.00032 0.00026 -0.00036 D8 -0.00022 0.00001 0.00001 0.00019 0.00021 -0.00001 D9 -3.14139 0.00000 0.00002 -0.00009 -0.00007 -3.14147 D10 -3.14061 -0.00002 0.00006 -0.00054 -0.00048 -3.14109 D11 0.00058 -0.00001 0.00004 -0.00019 -0.00015 0.00042 D12 0.00027 0.00000 -0.00002 -0.00018 -0.00019 0.00008 D13 3.14146 0.00000 -0.00003 0.00017 0.00013 3.14159 D14 0.00008 0.00000 -0.00001 -0.00014 -0.00015 -0.00007 D15 -3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14151 D16 3.14126 0.00000 -0.00001 0.00014 0.00012 3.14138 D17 -0.00040 0.00001 -0.00001 0.00019 0.00018 -0.00022 D18 0.00001 0.00000 0.00000 0.00007 0.00008 0.00009 D19 3.14145 0.00000 0.00001 0.00010 0.00011 3.14156 D20 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14149 D21 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D22 3.14144 0.00001 -0.00001 0.00025 0.00025 -3.14150 D23 0.00002 -0.00001 0.00000 -0.00027 -0.00027 -0.00024 D24 -0.00022 0.00001 0.00000 0.00030 0.00030 0.00008 D25 3.14155 -0.00001 0.00001 -0.00022 -0.00021 3.14134 D26 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D27 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D28 -3.14140 0.00000 -0.00001 -0.00008 -0.00009 -3.14149 D29 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D30 -0.00018 0.00000 0.00001 0.00011 0.00012 -0.00006 D31 -3.14137 -0.00001 0.00003 -0.00023 -0.00021 -3.14158 D32 -3.14153 0.00000 0.00000 0.00007 0.00008 -3.14145 D33 0.00047 -0.00001 0.00002 -0.00027 -0.00025 0.00022 D34 0.00263 -0.00003 -0.00006 -0.00129 -0.00135 0.00127 D35 -3.13937 -0.00002 -0.00008 -0.00095 -0.00103 -3.14040 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.013677 0.001800 NO RMS Displacement 0.003879 0.001200 NO Predicted change in Energy=-6.963846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064800 0.001262 0.009016 2 8 0 -0.034937 -0.005111 1.429045 3 6 0 1.188551 -0.004221 2.053072 4 6 0 2.431957 0.011619 1.437671 5 6 0 3.601839 0.010828 2.222436 6 6 0 3.505089 -0.005871 3.622131 7 6 0 2.260125 -0.021774 4.240492 8 6 0 1.099379 -0.021088 3.463344 9 8 0 -0.116366 -0.036541 4.062271 10 1 0 -0.786476 -0.034296 3.354783 11 1 0 2.158602 -0.035064 5.320765 12 1 0 4.420510 -0.006158 4.204477 13 6 0 4.915836 0.027569 1.562373 14 8 0 5.990632 0.028419 2.137383 15 1 0 4.872751 0.039753 0.449070 16 1 0 2.518012 0.024807 0.355330 17 1 0 0.430651 -0.887487 -0.401705 18 1 0 -1.118781 -0.006593 -0.272699 19 1 0 0.414694 0.902517 -0.393374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420357 0.000000 3 C 2.397724 1.373438 0.000000 4 C 2.876622 2.466965 1.387453 0.000000 5 C 4.282938 3.722346 2.419270 1.408717 0.000000 6 C 5.079248 4.164302 2.797910 2.433883 1.403134 7 C 4.828167 3.629300 2.435854 2.808283 2.423595 8 C 3.645297 2.329227 1.413189 2.424909 2.793417 9 O 4.053759 2.634672 2.395983 3.658524 4.148769 10 H 3.422899 2.067397 2.365605 3.746430 4.532279 11 H 5.758429 4.467437 3.408778 3.892984 3.418286 12 H 6.141657 5.249193 3.882538 3.407327 2.144527 13 C 5.217312 4.952676 3.759581 2.487059 1.470561 14 O 6.418640 6.067153 4.802932 3.626851 2.390371 15 H 4.957271 5.004774 4.018468 2.633553 2.181945 16 H 2.606032 2.769712 2.156533 1.085836 2.158926 17 H 1.097287 2.084948 2.716708 2.863026 4.213018 18 H 1.091009 2.017586 3.276125 3.941248 5.339500 19 H 1.097312 2.084987 2.721420 2.866317 4.218467 6 7 8 9 10 6 C 0.000000 7 C 1.390166 0.000000 8 C 2.410993 1.396886 0.000000 9 O 3.648233 2.383210 1.355355 0.000000 10 H 4.299979 3.172761 1.889023 0.974470 0.000000 11 H 2.167772 1.085114 2.138261 2.599864 3.540984 12 H 1.084952 2.160742 3.402853 4.539206 5.275933 13 C 2.496783 3.771944 4.263966 5.619311 5.977702 14 O 2.895440 4.282788 5.068035 6.403502 6.885869 15 H 3.455561 4.604833 4.829895 6.160546 6.362036 16 H 3.412807 3.893990 3.416779 4.548090 4.463166 17 H 5.140105 5.064231 4.017020 4.577163 4.039868 18 H 6.045650 5.637919 4.344935 4.449460 3.642776 19 H 5.147815 5.072736 4.024440 4.584390 4.045876 11 12 13 14 15 11 H 0.000000 12 H 2.522531 0.000000 13 C 4.661735 2.688344 0.000000 14 O 4.982209 2.596027 1.218944 0.000000 15 H 5.577241 3.782818 1.114204 2.024893 0.000000 16 H 4.978785 4.293761 2.684496 3.903180 2.356651 17 H 6.038138 6.157323 4.981146 6.180554 4.616908 18 H 6.482969 7.122418 6.307556 7.506895 6.035027 19 H 6.047451 6.165426 4.985054 6.185456 4.618262 16 17 18 19 16 H 0.000000 17 H 2.400513 0.000000 18 H 3.690755 1.786997 0.000000 19 H 2.398933 1.790094 1.786782 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387151 -2.144832 0.003973 2 8 0 -2.257527 -0.730424 -0.003901 3 6 0 -0.993200 -0.193949 -0.001936 4 6 0 0.203920 -0.895326 -0.002138 5 6 0 1.426070 -0.194734 -0.000534 6 6 0 1.427898 1.208398 0.001172 7 6 0 0.229430 1.912838 0.001395 8 6 0 -0.983071 1.219203 -0.000113 9 8 0 -2.153755 1.902200 0.000079 10 1 0 -2.871937 1.243560 -0.000003 11 1 0 0.204054 2.997654 0.002910 12 1 0 2.381988 1.724955 0.002418 13 6 0 2.690470 -0.945630 -0.000651 14 8 0 3.803029 -0.447600 0.000734 15 1 0 2.569269 -2.053222 -0.001812 16 1 0 0.213722 -1.981117 -0.003648 17 1 0 -1.927868 -2.579821 0.900568 18 1 0 -3.458366 -2.351696 0.006760 19 1 0 -1.931033 -2.589534 -0.889498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8918294 0.7680573 0.5481909 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8816599341 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 3.86D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000001 0.000470 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=138789719. 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) = -535.316341475 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000448089 0.000050472 -0.000315378 2 8 -0.000321804 -0.000069789 0.000268735 3 6 0.000922876 0.000042433 -0.000377421 4 6 -0.000287252 -0.000018193 0.000477212 5 6 -0.001850961 -0.000025739 0.001835358 6 6 0.000094641 0.000015842 -0.001546501 7 6 -0.000606866 0.000004500 -0.000838821 8 6 0.000300330 0.000011448 0.000873843 9 8 0.000119626 -0.000012364 -0.000136378 10 1 0.000257950 0.000010673 0.000040575 11 1 -0.000005166 0.000001125 0.000132130 12 1 0.000089958 -0.000000065 0.000084015 13 6 0.002084006 -0.000023706 0.000133615 14 8 -0.001062405 0.000011009 -0.000450880 15 1 -0.000076869 0.000014853 -0.000166302 16 1 0.000078144 0.000002203 -0.000146459 17 1 -0.000069147 -0.000108254 0.000022624 18 1 -0.000059422 -0.000000205 0.000086031 19 1 -0.000055730 0.000093758 0.000024002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084006 RMS 0.000574935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524303 RMS 0.000306403 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.22D-05 DEPred=-6.96D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2666D-02 Trust test= 1.18D+00 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01507 0.01993 0.02187 0.02614 0.02634 Eigenvalues --- 0.02635 0.02677 0.02754 0.02775 0.02790 Eigenvalues --- 0.02822 0.02855 0.02861 0.02875 0.10243 Eigenvalues --- 0.10668 0.14789 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.16913 0.21212 Eigenvalues --- 0.22555 0.23104 0.24680 0.24755 0.24993 Eigenvalues --- 0.25002 0.26306 0.31974 0.31988 0.32109 Eigenvalues --- 0.32575 0.33265 0.33529 0.33738 0.36258 Eigenvalues --- 0.43899 0.50000 0.50239 0.50663 0.52820 Eigenvalues --- 0.53330 0.55026 0.56365 0.57438 0.58681 Eigenvalues --- 0.98557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.22034724D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21494 -0.21494 Iteration 1 RMS(Cart)= 0.00167666 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68409 0.00019 0.00070 0.00021 0.00091 2.68500 R2 2.07357 0.00005 0.00052 -0.00022 0.00030 2.07387 R3 2.06171 0.00003 0.00036 -0.00024 0.00011 2.06182 R4 2.07362 0.00005 0.00052 -0.00024 0.00029 2.07390 R5 2.59542 0.00001 0.00055 -0.00028 0.00026 2.59569 R6 2.62191 -0.00081 -0.00052 -0.00125 -0.00177 2.62014 R7 2.67054 0.00012 0.00072 0.00038 0.00110 2.67164 R8 2.66209 -0.00058 0.00025 -0.00102 -0.00077 2.66132 R9 2.05193 0.00015 0.00013 0.00036 0.00049 2.05243 R10 2.65154 -0.00152 -0.00097 -0.00246 -0.00343 2.64811 R11 2.77896 0.00106 0.00241 0.00191 0.00433 2.78329 R12 2.62703 -0.00013 -0.00011 0.00005 -0.00005 2.62698 R13 2.05026 0.00012 0.00052 0.00003 0.00055 2.05081 R14 2.63973 -0.00098 -0.00004 -0.00170 -0.00174 2.63799 R15 2.05057 0.00013 0.00046 0.00010 0.00056 2.05113 R16 2.56125 -0.00038 -0.00051 -0.00068 -0.00119 2.56006 R17 1.84148 -0.00020 0.00018 -0.00053 -0.00035 1.84113 R18 2.30347 -0.00115 -0.00069 -0.00100 -0.00169 2.30178 R19 2.10554 0.00017 -0.00025 0.00075 0.00049 2.10603 A1 1.94024 0.00000 -0.00064 0.00054 -0.00010 1.94014 A2 1.85296 -0.00018 0.00027 -0.00194 -0.00167 1.85129 A3 1.94026 0.00000 -0.00068 0.00062 -0.00006 1.94021 A4 1.91104 0.00001 0.00039 -0.00030 0.00009 1.91113 A5 1.90781 0.00015 0.00024 0.00120 0.00144 1.90925 A6 1.91067 0.00002 0.00044 -0.00022 0.00022 1.91088 A7 2.06346 -0.00050 0.00050 -0.00276 -0.00226 2.06120 A8 2.21032 -0.00015 0.00030 -0.00088 -0.00059 2.20974 A9 1.97926 0.00012 -0.00034 0.00027 -0.00006 1.97920 A10 2.09361 0.00003 0.00004 0.00061 0.00065 2.09425 A11 2.09110 -0.00016 -0.00057 -0.00078 -0.00135 2.08975 A12 2.10980 0.00015 0.00053 0.00083 0.00136 2.11116 A13 2.08228 0.00001 0.00004 -0.00005 0.00000 2.08228 A14 2.09261 0.00031 0.00078 0.00079 0.00156 2.09418 A15 2.08517 -0.00010 -0.00015 -0.00032 -0.00048 2.08470 A16 2.10540 -0.00021 -0.00063 -0.00046 -0.00109 2.10431 A17 2.10088 0.00001 -0.00012 -0.00001 -0.00013 2.10075 A18 2.06833 0.00002 -0.00086 0.00040 -0.00046 2.06787 A19 2.11398 -0.00003 0.00098 -0.00039 0.00059 2.11457 A20 2.09057 0.00001 -0.00016 0.00004 -0.00012 2.09045 A21 2.12557 -0.00001 0.00023 0.00003 0.00026 2.12583 A22 2.06704 0.00000 -0.00007 -0.00007 -0.00014 2.06690 A23 2.09759 -0.00020 0.00004 -0.00064 -0.00060 2.09699 A24 2.09177 0.00005 -0.00057 0.00035 -0.00022 2.09155 A25 2.09383 0.00015 0.00053 0.00029 0.00082 2.09465 A26 1.87128 -0.00030 0.00123 -0.00294 -0.00171 1.86956 A27 2.18480 -0.00012 0.00097 -0.00119 -0.00022 2.18457 A28 1.99771 -0.00001 -0.00014 -0.00037 -0.00051 1.99719 A29 2.10068 0.00013 -0.00082 0.00156 0.00074 2.10142 D1 1.05895 0.00011 -0.00008 0.00213 0.00205 1.06101 D2 3.13594 0.00001 0.00021 0.00089 0.00110 3.13704 D3 -1.07069 -0.00008 0.00053 -0.00021 0.00032 -1.07037 D4 0.00831 -0.00003 -0.00039 -0.00146 -0.00185 0.00646 D5 -3.13375 -0.00003 -0.00032 -0.00145 -0.00177 -3.13552 D6 3.14110 0.00000 0.00012 0.00004 0.00015 3.14125 D7 -0.00036 0.00000 0.00006 0.00002 0.00007 -0.00029 D8 -0.00001 0.00000 0.00004 0.00003 0.00007 0.00007 D9 -3.14147 0.00000 -0.00002 0.00001 -0.00001 -3.14147 D10 -3.14109 0.00000 -0.00010 -0.00003 -0.00013 -3.14122 D11 0.00042 0.00000 -0.00003 0.00003 0.00000 0.00042 D12 0.00008 0.00000 -0.00004 -0.00002 -0.00006 0.00002 D13 3.14159 0.00000 0.00003 0.00004 0.00007 -3.14153 D14 -0.00007 0.00000 -0.00003 -0.00001 -0.00005 -0.00012 D15 3.14151 0.00000 -0.00002 0.00000 -0.00002 3.14148 D16 3.14138 0.00000 0.00003 0.00001 0.00004 3.14142 D17 -0.00022 0.00000 0.00004 0.00002 0.00006 -0.00016 D18 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00009 D19 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14159 D20 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D21 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D22 -3.14150 -0.00001 0.00005 -0.00061 -0.00056 3.14113 D23 -0.00024 0.00001 -0.00006 0.00062 0.00056 0.00032 D24 0.00008 -0.00001 0.00007 -0.00060 -0.00053 -0.00045 D25 3.14134 0.00001 -0.00005 0.00063 0.00058 -3.14127 D26 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 D27 3.14136 0.00000 0.00000 0.00005 0.00005 3.14141 D28 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D29 -0.00010 0.00000 -0.00001 0.00002 0.00001 -0.00010 D30 -0.00006 0.00000 0.00003 -0.00001 0.00001 -0.00005 D31 -3.14158 0.00000 -0.00004 -0.00007 -0.00011 3.14150 D32 -3.14145 0.00000 0.00002 -0.00003 -0.00002 -3.14147 D33 0.00022 0.00000 -0.00005 -0.00009 -0.00014 0.00007 D34 0.00127 -0.00001 -0.00029 -0.00038 -0.00067 0.00061 D35 -3.14040 -0.00001 -0.00022 -0.00032 -0.00054 -3.14094 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.004845 0.001800 NO RMS Displacement 0.001677 0.001200 NO Predicted change in Energy=-1.029577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062527 0.001624 0.009159 2 8 0 -0.035617 -0.006392 1.429722 3 6 0 1.188101 -0.004931 2.053603 4 6 0 2.430201 0.010885 1.437671 5 6 0 3.599275 0.010527 2.222906 6 6 0 3.504004 -0.005628 3.620890 7 6 0 2.259581 -0.021464 4.240282 8 6 0 1.099048 -0.021249 3.464473 9 8 0 -0.116195 -0.036755 4.062994 10 1 0 -0.784891 -0.034327 3.354424 11 1 0 2.158654 -0.034315 5.320916 12 1 0 4.420496 -0.005522 4.202088 13 6 0 4.915396 0.027237 1.561968 14 8 0 5.989202 0.028989 2.136933 15 1 0 4.871859 0.039583 0.448422 16 1 0 2.516925 0.023650 0.355116 17 1 0 0.432980 -0.887318 -0.401498 18 1 0 -1.116450 -0.005866 -0.273017 19 1 0 0.417227 0.903842 -0.391170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420840 0.000000 3 C 2.396636 1.373578 0.000000 4 C 2.873051 2.465891 1.386519 0.000000 5 C 4.278966 3.720466 2.417161 1.408308 0.000000 6 C 5.075903 4.162948 2.796390 2.433058 1.401320 7 C 4.826502 3.628693 2.435140 2.807986 2.421902 8 C 3.645405 2.329786 1.413772 2.425062 2.791708 9 O 4.054371 2.634680 2.395799 3.657693 4.146430 10 H 3.422557 2.065592 2.363407 3.743367 4.528052 11 H 5.757577 4.467325 3.408544 3.892990 3.416879 12 H 6.138257 5.248139 3.881284 3.406398 2.142854 13 C 5.214555 4.952893 3.759717 2.488355 1.472851 14 O 6.414950 6.066287 4.801944 3.627090 2.391543 15 H 4.954045 5.004836 4.018540 2.634603 2.183829 16 H 2.602642 2.769684 2.156722 1.086098 2.158771 17 H 1.097445 2.085421 2.715941 2.859756 4.209400 18 H 1.091069 2.016809 3.274769 3.937697 5.335538 19 H 1.097463 2.085483 2.719748 2.862532 4.213886 6 7 8 9 10 6 C 0.000000 7 C 1.390138 0.000000 8 C 2.410087 1.395964 0.000000 9 O 3.647227 2.382431 1.354726 0.000000 10 H 4.297260 3.170760 1.887196 0.974285 0.000000 11 H 2.168150 1.085413 2.137595 2.599483 3.539992 12 H 1.085242 2.161311 3.402401 4.538930 5.274032 13 C 2.496451 3.772146 4.264550 5.619264 5.975781 14 O 2.894743 4.282136 5.067395 6.402336 6.882922 15 H 3.455087 4.604989 4.830566 6.160490 6.359963 16 H 3.411812 3.893941 3.417674 4.548112 4.461076 17 H 5.136942 5.062835 4.017395 4.577853 4.039524 18 H 6.042442 5.636284 4.344825 4.449995 3.642674 19 H 5.143146 5.069596 4.023265 4.583540 4.044097 11 12 13 14 15 11 H 0.000000 12 H 2.523595 0.000000 13 C 4.661877 2.686305 0.000000 14 O 4.981451 2.593626 1.218050 0.000000 15 H 5.577467 3.780975 1.114465 2.024756 0.000000 16 H 4.979044 4.292275 2.684989 3.902768 2.356835 17 H 6.037515 6.153930 4.978320 6.176961 4.613584 18 H 6.482222 7.119293 6.304873 7.503290 6.031781 19 H 6.044884 6.160448 4.981637 6.180904 4.614716 16 17 18 19 16 H 0.000000 17 H 2.396906 0.000000 18 H 3.687389 1.787232 0.000000 19 H 2.395916 1.791259 1.787091 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383351 -2.146167 0.003078 2 8 0 -2.257340 -0.730939 -0.003065 3 6 0 -0.993053 -0.194011 -0.001505 4 6 0 0.203071 -0.895239 -0.001622 5 6 0 1.424107 -0.193527 -0.000290 6 6 0 1.426605 1.207790 0.001002 7 6 0 0.228405 1.912631 0.001086 8 6 0 -0.983453 1.219728 -0.000133 9 8 0 -2.154001 1.901711 0.000055 10 1 0 -2.870522 1.241539 -0.000306 11 1 0 0.203118 2.997749 0.002241 12 1 0 2.381433 1.723592 0.002007 13 6 0 2.690932 -0.944823 -0.000282 14 8 0 3.802262 -0.446233 0.000339 15 1 0 2.569809 -2.052686 -0.001700 16 1 0 0.214056 -1.981281 -0.002779 17 1 0 -1.923883 -2.580934 0.899879 18 1 0 -3.454436 -2.354026 0.005385 19 1 0 -1.926517 -2.588552 -0.891363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8918464 0.7685951 0.5484684 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0019070078 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 3.85D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000001 -0.000211 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=138789719. 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) = -535.316351755 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005375 0.000028413 -0.000052400 2 8 -0.000016384 -0.000049418 -0.000002282 3 6 0.000133960 0.000033216 0.000031797 4 6 0.000089873 -0.000014634 0.000100259 5 6 -0.000120455 -0.000027657 0.000226950 6 6 0.000366111 0.000003990 -0.000440789 7 6 -0.000404196 -0.000001553 -0.000085971 8 6 0.000483640 0.000007531 0.000104820 9 8 -0.000220485 -0.000003833 -0.000017446 10 1 -0.000082220 0.000001534 0.000042091 11 1 0.000049782 0.000003325 -0.000051901 12 1 -0.000105402 -0.000001969 0.000063736 13 6 0.000119979 0.000093983 0.000018696 14 8 -0.000111163 -0.000034552 0.000031134 15 1 -0.000069356 -0.000030906 -0.000060644 16 1 0.000018226 -0.000001333 0.000064052 17 1 -0.000073620 0.000060575 0.000046554 18 1 0.000007970 0.000003953 -0.000067749 19 1 -0.000060886 -0.000070663 0.000049092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483640 RMS 0.000133271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319473 RMS 0.000082435 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-05 DEPred=-1.03D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-03 DXNew= 8.4853D-01 2.7346D-02 Trust test= 9.99D-01 RLast= 9.12D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01500 0.01978 0.02186 0.02614 0.02634 Eigenvalues --- 0.02648 0.02677 0.02754 0.02775 0.02790 Eigenvalues --- 0.02822 0.02855 0.02860 0.02875 0.10207 Eigenvalues --- 0.10679 0.14794 0.15776 0.16000 0.16000 Eigenvalues --- 0.16000 0.16092 0.16455 0.17076 0.20751 Eigenvalues --- 0.22282 0.23216 0.24571 0.24776 0.24998 Eigenvalues --- 0.25188 0.27711 0.31949 0.31974 0.32102 Eigenvalues --- 0.32511 0.33250 0.33484 0.33905 0.36031 Eigenvalues --- 0.44014 0.49510 0.50152 0.50680 0.51442 Eigenvalues --- 0.53452 0.54717 0.55379 0.56447 0.59575 Eigenvalues --- 0.98179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.74770570D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97379 0.05770 -0.03150 Iteration 1 RMS(Cart)= 0.00084103 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68500 0.00004 0.00008 0.00008 0.00015 2.68515 R2 2.07387 -0.00010 0.00007 -0.00032 -0.00026 2.07361 R3 2.06182 0.00001 0.00005 0.00000 0.00004 2.06187 R4 2.07390 -0.00010 0.00007 -0.00033 -0.00027 2.07364 R5 2.59569 0.00014 0.00007 0.00023 0.00030 2.59599 R6 2.62014 -0.00002 -0.00003 -0.00014 -0.00017 2.61998 R7 2.67164 -0.00007 0.00008 -0.00011 -0.00003 2.67161 R8 2.66132 -0.00012 0.00006 -0.00033 -0.00027 2.66104 R9 2.05243 -0.00006 0.00001 -0.00014 -0.00013 2.05229 R10 2.64811 -0.00032 -0.00005 -0.00076 -0.00081 2.64730 R11 2.78329 -0.00005 0.00024 0.00002 0.00026 2.78355 R12 2.62698 0.00018 -0.00001 0.00030 0.00029 2.62727 R13 2.05081 -0.00006 0.00006 -0.00017 -0.00011 2.05070 R14 2.63799 -0.00027 0.00004 -0.00063 -0.00059 2.63739 R15 2.05113 -0.00006 0.00005 -0.00015 -0.00010 2.05103 R16 2.56006 0.00028 -0.00004 0.00047 0.00043 2.56049 R17 1.84113 0.00003 0.00004 -0.00001 0.00003 1.84116 R18 2.30178 -0.00008 -0.00006 -0.00015 -0.00021 2.30157 R19 2.10603 0.00006 -0.00005 0.00027 0.00022 2.10625 A1 1.94014 -0.00002 -0.00009 -0.00006 -0.00016 1.93998 A2 1.85129 0.00011 0.00008 0.00043 0.00051 1.85180 A3 1.94021 -0.00003 -0.00010 -0.00007 -0.00017 1.94004 A4 1.91113 -0.00004 0.00006 -0.00030 -0.00025 1.91088 A5 1.90925 0.00002 0.00000 0.00026 0.00026 1.90951 A6 1.91088 -0.00004 0.00006 -0.00026 -0.00021 1.91068 A7 2.06120 0.00019 0.00013 0.00045 0.00058 2.06178 A8 2.20974 0.00015 0.00006 0.00046 0.00052 2.21026 A9 1.97920 -0.00012 -0.00005 -0.00040 -0.00045 1.97874 A10 2.09425 -0.00003 -0.00001 -0.00006 -0.00007 2.09418 A11 2.08975 0.00004 -0.00005 0.00011 0.00006 2.08980 A12 2.11116 0.00001 0.00004 0.00014 0.00018 2.11134 A13 2.08228 -0.00005 0.00001 -0.00025 -0.00024 2.08204 A14 2.09418 0.00001 0.00007 0.00006 0.00014 2.09431 A15 2.08470 -0.00001 -0.00001 -0.00007 -0.00008 2.08462 A16 2.10431 0.00000 -0.00006 0.00000 -0.00006 2.10425 A17 2.10075 -0.00004 -0.00001 -0.00017 -0.00019 2.10056 A18 2.06787 0.00014 -0.00011 0.00086 0.00075 2.06862 A19 2.11457 -0.00010 0.00013 -0.00069 -0.00056 2.11401 A20 2.09045 0.00005 -0.00002 0.00024 0.00022 2.09067 A21 2.12583 -0.00007 0.00003 -0.00037 -0.00035 2.12549 A22 2.06690 0.00002 -0.00001 0.00013 0.00013 2.06703 A23 2.09699 -0.00003 0.00002 -0.00017 -0.00015 2.09684 A24 2.09155 -0.00006 -0.00008 -0.00016 -0.00024 2.09131 A25 2.09465 0.00009 0.00006 0.00033 0.00039 2.09503 A26 1.86956 0.00016 0.00022 0.00063 0.00085 1.87042 A27 2.18457 -0.00008 0.00015 -0.00048 -0.00033 2.18424 A28 1.99719 -0.00003 -0.00001 -0.00025 -0.00026 1.99694 A29 2.10142 0.00011 -0.00014 0.00073 0.00059 2.10201 D1 1.06101 0.00001 -0.00007 0.00094 0.00087 1.06188 D2 3.13704 0.00001 0.00000 0.00080 0.00080 3.13784 D3 -1.07037 0.00001 0.00007 0.00070 0.00077 -1.06960 D4 0.00646 -0.00002 -0.00001 -0.00108 -0.00109 0.00537 D5 -3.13552 -0.00002 0.00000 -0.00105 -0.00105 -3.13657 D6 3.14125 0.00000 0.00001 -0.00001 0.00000 3.14125 D7 -0.00029 0.00000 0.00001 0.00003 0.00004 -0.00025 D8 0.00007 0.00000 0.00000 -0.00005 -0.00004 0.00002 D9 -3.14147 0.00000 0.00000 0.00000 -0.00001 -3.14148 D10 -3.14122 0.00000 -0.00001 -0.00001 -0.00003 -3.14125 D11 0.00042 0.00000 0.00000 -0.00004 -0.00004 0.00038 D12 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 D13 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D14 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D15 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157 D16 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 D17 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D18 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D19 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D20 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D21 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D22 3.14113 0.00003 0.00002 0.00106 0.00108 -3.14097 D23 0.00032 -0.00003 -0.00002 -0.00102 -0.00105 -0.00073 D24 -0.00045 0.00003 0.00002 0.00108 0.00110 0.00065 D25 -3.14127 -0.00003 -0.00002 -0.00100 -0.00103 3.14089 D26 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D27 3.14141 0.00000 0.00000 0.00007 0.00007 3.14148 D28 -3.14151 0.00000 0.00000 -0.00002 -0.00003 -3.14154 D29 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D30 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D31 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D32 -3.14147 0.00000 0.00000 -0.00005 -0.00005 -3.14152 D33 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D34 0.00061 0.00000 -0.00003 -0.00012 -0.00014 0.00047 D35 -3.14094 0.00000 -0.00002 -0.00014 -0.00016 -3.14110 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002744 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-9.475621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063462 0.001845 0.009152 2 8 0 -0.035331 -0.007209 1.429766 3 6 0 1.188701 -0.005335 2.053383 4 6 0 2.430872 0.010614 1.437794 5 6 0 3.599678 0.010682 2.223172 6 6 0 3.504363 -0.005259 3.620723 7 6 0 2.259659 -0.021237 4.239884 8 6 0 1.099407 -0.021412 3.464223 9 8 0 -0.116283 -0.037045 4.062348 10 1 0 -0.785305 -0.034751 3.354067 11 1 0 2.158852 -0.033865 5.320479 12 1 0 4.420342 -0.004838 4.202626 13 6 0 4.915992 0.027646 1.562319 14 8 0 5.989449 0.028684 2.137699 15 1 0 4.872293 0.038751 0.448649 16 1 0 2.518055 0.023194 0.355345 17 1 0 0.431528 -0.886818 -0.402369 18 1 0 -1.117506 -0.005352 -0.272670 19 1 0 0.415965 0.904275 -0.390707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420921 0.000000 3 C 2.397258 1.373738 0.000000 4 C 2.874508 2.466280 1.386431 0.000000 5 C 4.280252 3.720633 2.417001 1.408164 0.000000 6 C 5.076699 4.162900 2.796220 2.432656 1.400889 7 C 4.826647 3.628215 2.434747 2.807497 2.421529 8 C 3.645589 2.329559 1.413754 2.424920 2.791522 9 O 4.053727 2.633996 2.395815 3.657670 4.146470 10 H 3.422112 2.065467 2.364179 3.744055 4.528693 11 H 5.757617 4.466855 3.408214 3.892456 3.416325 12 H 6.139199 5.248026 3.881075 3.406248 2.142888 13 C 5.216125 4.953220 3.759645 2.488297 1.472989 14 O 6.416321 6.066337 4.801609 3.626799 2.391367 15 H 4.955421 5.004945 4.018204 2.634338 2.183865 16 H 2.604714 2.770395 2.156694 1.086028 2.158435 17 H 1.097309 2.085279 2.716808 2.861636 4.211431 18 H 1.091093 2.017274 3.275533 3.939153 5.336789 19 H 1.097323 2.085327 2.719942 2.863895 4.215080 6 7 8 9 10 6 C 0.000000 7 C 1.390290 0.000000 8 C 2.410098 1.395649 0.000000 9 O 3.647619 2.382618 1.354954 0.000000 10 H 4.298049 3.171223 1.887975 0.974298 0.000000 11 H 2.168038 1.085360 2.137350 2.599835 3.540456 12 H 1.085185 2.161066 3.402076 4.538907 5.274438 13 C 2.496158 3.771982 4.264501 5.619442 5.976541 14 O 2.894160 4.281707 5.067020 6.402231 6.883376 15 H 3.454738 4.604663 4.830318 6.160394 6.360445 16 H 3.411203 3.893378 3.417554 4.548103 4.461824 17 H 5.138554 5.063775 4.018149 4.577763 4.039494 18 H 6.043194 5.636368 4.345035 4.449251 3.642039 19 H 5.143639 5.069335 4.022993 4.582474 4.043284 11 12 13 14 15 11 H 0.000000 12 H 2.522851 0.000000 13 C 4.661478 2.686623 0.000000 14 O 4.980711 2.593674 1.217938 0.000000 15 H 5.576985 3.781335 1.114582 2.025100 0.000000 16 H 4.978437 4.291975 2.684569 3.902230 2.356138 17 H 6.038391 6.155851 4.980629 6.179044 4.615334 18 H 6.482179 7.120115 6.306456 7.504656 6.033237 19 H 6.044452 6.161187 4.983276 6.182494 4.616548 16 17 18 19 16 H 0.000000 17 H 2.399135 0.000000 18 H 3.689515 1.786984 0.000000 19 H 2.398266 1.791199 1.786866 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385034 -2.145452 0.002570 2 8 0 -2.257425 -0.730281 -0.002483 3 6 0 -0.992696 -0.193984 -0.001246 4 6 0 0.203335 -0.895199 -0.001450 5 6 0 1.424305 -0.193661 -0.000462 6 6 0 1.427110 1.207224 0.000657 7 6 0 0.228802 1.912181 0.000835 8 6 0 -0.982955 1.219736 -0.000078 9 8 0 -2.153793 1.901674 0.000190 10 1 0 -2.870798 1.242007 -0.000101 11 1 0 0.203927 2.997255 0.001794 12 1 0 2.381616 1.723503 0.001402 13 6 0 2.691128 -0.945231 -0.000655 14 8 0 3.802269 -0.446494 0.000748 15 1 0 2.569527 -2.053159 -0.000867 16 1 0 0.214490 -1.981169 -0.002447 17 1 0 -1.926307 -2.581194 0.899111 18 1 0 -3.456269 -2.352662 0.004515 19 1 0 -1.928562 -2.587447 -0.892076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8924886 0.7684310 0.5484385 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0042502870 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 3.85D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000001 0.000104 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=138789719. 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) = -535.316352641 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000032198 0.000022469 0.000042257 2 8 0.000009724 -0.000043260 -0.000029632 3 6 -0.000056418 0.000024372 -0.000030923 4 6 -0.000020783 -0.000003603 -0.000017402 5 6 0.000083966 0.000042640 -0.000000559 6 6 0.000172697 0.000007642 -0.000106242 7 6 -0.000212722 -0.000005806 0.000062042 8 6 0.000108060 0.000006280 -0.000004339 9 8 -0.000056733 -0.000002150 0.000064684 10 1 0.000042712 0.000002127 -0.000010404 11 1 0.000033502 0.000000512 -0.000011364 12 1 -0.000046358 -0.000001118 0.000032957 13 6 -0.000091502 -0.000157847 -0.000008337 14 8 0.000034114 0.000056144 0.000015783 15 1 -0.000006244 0.000053994 -0.000002068 16 1 -0.000013389 0.000000955 -0.000005004 17 1 -0.000012938 0.000006741 0.000000974 18 1 0.000002974 0.000002717 0.000004621 19 1 -0.000002859 -0.000012810 0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212722 RMS 0.000055868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132141 RMS 0.000029557 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.86D-07 DEPred=-9.48D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 3.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01444 0.01896 0.02185 0.02613 0.02634 Eigenvalues --- 0.02677 0.02753 0.02775 0.02790 0.02822 Eigenvalues --- 0.02855 0.02859 0.02875 0.03236 0.10211 Eigenvalues --- 0.10676 0.14180 0.15410 0.16000 0.16000 Eigenvalues --- 0.16003 0.16116 0.16273 0.17691 0.21058 Eigenvalues --- 0.22335 0.23418 0.24517 0.24810 0.25020 Eigenvalues --- 0.25251 0.30395 0.31973 0.32082 0.32127 Eigenvalues --- 0.32473 0.33263 0.33554 0.33726 0.35738 Eigenvalues --- 0.43806 0.47259 0.50169 0.50674 0.50889 Eigenvalues --- 0.53414 0.54863 0.56337 0.57017 0.60871 Eigenvalues --- 0.98665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.60102878D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92901 0.11916 -0.06753 0.01936 Iteration 1 RMS(Cart)= 0.00049669 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68515 -0.00004 -0.00003 -0.00001 -0.00004 2.68512 R2 2.07361 -0.00001 -0.00001 -0.00006 -0.00008 2.07354 R3 2.06187 -0.00001 -0.00003 0.00005 0.00002 2.06188 R4 2.07364 -0.00001 -0.00001 -0.00007 -0.00008 2.07356 R5 2.59599 -0.00004 -0.00006 0.00008 0.00003 2.59602 R6 2.61998 0.00000 -0.00003 -0.00003 -0.00006 2.61992 R7 2.67161 0.00003 -0.00001 0.00003 0.00002 2.67163 R8 2.66104 0.00003 -0.00004 0.00001 -0.00003 2.66102 R9 2.05229 0.00000 0.00002 -0.00004 -0.00002 2.05228 R10 2.64730 0.00000 -0.00002 -0.00022 -0.00024 2.64705 R11 2.78355 -0.00006 -0.00003 -0.00001 -0.00004 2.78351 R12 2.62727 0.00013 -0.00001 0.00029 0.00027 2.62754 R13 2.05070 -0.00002 -0.00001 -0.00006 -0.00007 2.05063 R14 2.63739 -0.00007 -0.00004 -0.00024 -0.00028 2.63712 R15 2.05103 -0.00001 -0.00001 -0.00004 -0.00005 2.05099 R16 2.56049 0.00004 -0.00004 0.00022 0.00018 2.56067 R17 1.84116 -0.00002 -0.00004 0.00002 -0.00002 1.84114 R18 2.30157 0.00004 0.00000 -0.00003 -0.00003 2.30154 R19 2.10625 0.00000 0.00003 0.00002 0.00005 2.10631 A1 1.93998 0.00001 0.00006 -0.00009 -0.00003 1.93995 A2 1.85180 0.00000 -0.00014 0.00029 0.00015 1.85195 A3 1.94004 0.00000 0.00007 -0.00012 -0.00005 1.93999 A4 1.91088 0.00000 -0.00001 -0.00008 -0.00009 1.91079 A5 1.90951 0.00000 0.00003 0.00004 0.00007 1.90958 A6 1.91068 0.00000 -0.00001 -0.00004 -0.00006 1.91062 A7 2.06178 -0.00007 -0.00019 0.00014 -0.00005 2.06172 A8 2.21026 -0.00005 -0.00009 0.00008 -0.00001 2.21025 A9 1.97874 0.00004 0.00006 0.00000 0.00006 1.97880 A10 2.09418 0.00000 0.00003 -0.00008 -0.00005 2.09413 A11 2.08980 0.00001 -0.00002 0.00009 0.00007 2.08987 A12 2.11134 -0.00002 0.00000 -0.00005 -0.00004 2.11130 A13 2.08204 0.00001 0.00001 -0.00004 -0.00002 2.08201 A14 2.09431 -0.00002 0.00000 0.00000 0.00000 2.09431 A15 2.08462 -0.00001 0.00000 -0.00007 -0.00007 2.08455 A16 2.10425 0.00003 0.00001 0.00006 0.00007 2.10432 A17 2.10056 -0.00001 0.00002 -0.00008 -0.00007 2.10050 A18 2.06862 0.00006 0.00000 0.00053 0.00053 2.06915 A19 2.11401 -0.00005 -0.00002 -0.00045 -0.00047 2.11354 A20 2.09067 -0.00001 -0.00001 0.00006 0.00005 2.09072 A21 2.12549 -0.00003 0.00002 -0.00028 -0.00026 2.12522 A22 2.06703 0.00003 -0.00001 0.00022 0.00021 2.06724 A23 2.09684 0.00001 -0.00002 0.00002 0.00000 2.09684 A24 2.09131 0.00000 0.00006 -0.00011 -0.00006 2.09125 A25 2.09503 -0.00002 -0.00004 0.00010 0.00006 2.09509 A26 1.87042 -0.00007 -0.00025 0.00013 -0.00012 1.87030 A27 2.18424 0.00000 -0.00007 0.00003 -0.00005 2.18419 A28 1.99694 -0.00001 0.00001 -0.00009 -0.00009 1.99685 A29 2.10201 0.00000 0.00007 0.00007 0.00013 2.10215 D1 1.06188 0.00001 0.00004 0.00075 0.00080 1.06268 D2 3.13784 0.00001 -0.00002 0.00078 0.00076 3.13860 D3 -1.06960 0.00001 -0.00009 0.00085 0.00076 -1.06884 D4 0.00537 -0.00002 0.00002 -0.00109 -0.00107 0.00430 D5 -3.13657 -0.00002 0.00002 -0.00101 -0.00099 -3.13756 D6 3.14125 0.00000 0.00000 0.00011 0.00010 3.14136 D7 -0.00025 0.00000 0.00000 0.00006 0.00005 -0.00020 D8 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D9 -3.14148 0.00000 0.00000 -0.00003 -0.00003 -3.14151 D10 -3.14125 0.00000 0.00000 -0.00007 -0.00006 -3.14131 D11 0.00038 0.00000 0.00001 -0.00008 -0.00008 0.00030 D12 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D13 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D14 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D15 3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14150 D16 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D17 -0.00011 0.00000 0.00000 -0.00001 -0.00002 -0.00013 D18 0.00003 0.00000 0.00000 0.00005 0.00005 0.00008 D19 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D20 3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 -3.14097 -0.00005 -0.00011 -0.00138 -0.00149 3.14072 D23 -0.00073 0.00005 0.00011 0.00138 0.00149 0.00076 D24 0.00065 -0.00005 -0.00011 -0.00140 -0.00151 -0.00086 D25 3.14089 0.00005 0.00010 0.00137 0.00147 -3.14082 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14148 D28 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D29 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D30 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D31 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D32 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D33 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D34 0.00047 0.00000 0.00000 -0.00010 -0.00010 0.00037 D35 -3.14110 0.00000 0.00001 -0.00012 -0.00011 -3.14121 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001755 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.612244D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0973 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3737 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3864 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4138 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4082 -DE/DX = 0.0 ! ! R9 R(4,16) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R11 R(5,13) 1.473 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.3903 -DE/DX = 0.0001 ! ! R13 R(6,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = -0.0001 ! ! R15 R(7,11) 1.0854 -DE/DX = 0.0 ! ! R16 R(8,9) 1.355 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9743 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2179 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1146 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.1527 -DE/DX = 0.0 ! ! A2 A(2,1,18) 106.1004 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.1559 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4855 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.407 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.4737 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.131 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 126.6386 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.3737 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9877 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.737 -DE/DX = 0.0 ! ! A12 A(3,4,16) 120.971 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.292 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9953 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.44 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.5647 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3533 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.5231 -DE/DX = 0.0001 ! ! A19 A(7,6,12) 121.1236 -DE/DX = -0.0001 ! ! A20 A(6,7,8) 119.7866 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.7813 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.432 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1401 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.8233 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0366 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.167 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 125.1476 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.416 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.4364 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 60.8413 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) 179.785 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -61.2836 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.3075 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.7121 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9805 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) -0.0143 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0014 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) -179.9935 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9801 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0217 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0017 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9965 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0031 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 179.9986 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 179.9919 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) -0.0064 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0017 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.0016 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0356 -DE/DX = -0.0001 ! ! D23 D(4,5,13,15) -0.0418 -DE/DX = 0.0001 ! ! D24 D(6,5,13,14) 0.0373 -DE/DX = -0.0001 ! ! D25 D(6,5,13,15) -180.0401 -DE/DX = 0.0001 ! ! D26 D(5,6,7,8) 0.0013 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 179.9937 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) -179.997 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) -0.0046 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.003 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 179.9952 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) -179.9957 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0025 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0267 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -179.9715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063462 0.001845 0.009152 2 8 0 -0.035331 -0.007209 1.429766 3 6 0 1.188701 -0.005335 2.053383 4 6 0 2.430872 0.010614 1.437794 5 6 0 3.599678 0.010682 2.223172 6 6 0 3.504363 -0.005259 3.620723 7 6 0 2.259659 -0.021237 4.239884 8 6 0 1.099407 -0.021412 3.464223 9 8 0 -0.116283 -0.037045 4.062348 10 1 0 -0.785305 -0.034751 3.354067 11 1 0 2.158852 -0.033865 5.320479 12 1 0 4.420342 -0.004838 4.202626 13 6 0 4.915992 0.027646 1.562319 14 8 0 5.989449 0.028684 2.137699 15 1 0 4.872293 0.038751 0.448649 16 1 0 2.518055 0.023194 0.355345 17 1 0 0.431528 -0.886818 -0.402369 18 1 0 -1.117506 -0.005352 -0.272670 19 1 0 0.415965 0.904275 -0.390707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420921 0.000000 3 C 2.397258 1.373738 0.000000 4 C 2.874508 2.466280 1.386431 0.000000 5 C 4.280252 3.720633 2.417001 1.408164 0.000000 6 C 5.076699 4.162900 2.796220 2.432656 1.400889 7 C 4.826647 3.628215 2.434747 2.807497 2.421529 8 C 3.645589 2.329559 1.413754 2.424920 2.791522 9 O 4.053727 2.633996 2.395815 3.657670 4.146470 10 H 3.422112 2.065467 2.364179 3.744055 4.528693 11 H 5.757617 4.466855 3.408214 3.892456 3.416325 12 H 6.139199 5.248026 3.881075 3.406248 2.142888 13 C 5.216125 4.953220 3.759645 2.488297 1.472989 14 O 6.416321 6.066337 4.801609 3.626799 2.391367 15 H 4.955421 5.004945 4.018204 2.634338 2.183865 16 H 2.604714 2.770395 2.156694 1.086028 2.158435 17 H 1.097309 2.085279 2.716808 2.861636 4.211431 18 H 1.091093 2.017274 3.275533 3.939153 5.336789 19 H 1.097323 2.085327 2.719942 2.863895 4.215080 6 7 8 9 10 6 C 0.000000 7 C 1.390290 0.000000 8 C 2.410098 1.395649 0.000000 9 O 3.647619 2.382618 1.354954 0.000000 10 H 4.298049 3.171223 1.887975 0.974298 0.000000 11 H 2.168038 1.085360 2.137350 2.599835 3.540456 12 H 1.085185 2.161066 3.402076 4.538907 5.274438 13 C 2.496158 3.771982 4.264501 5.619442 5.976541 14 O 2.894160 4.281707 5.067020 6.402231 6.883376 15 H 3.454738 4.604663 4.830318 6.160394 6.360445 16 H 3.411203 3.893378 3.417554 4.548103 4.461824 17 H 5.138554 5.063775 4.018149 4.577763 4.039494 18 H 6.043194 5.636368 4.345035 4.449251 3.642039 19 H 5.143639 5.069335 4.022993 4.582474 4.043284 11 12 13 14 15 11 H 0.000000 12 H 2.522851 0.000000 13 C 4.661478 2.686623 0.000000 14 O 4.980711 2.593674 1.217938 0.000000 15 H 5.576985 3.781335 1.114582 2.025100 0.000000 16 H 4.978437 4.291975 2.684569 3.902230 2.356138 17 H 6.038391 6.155851 4.980629 6.179044 4.615334 18 H 6.482179 7.120115 6.306456 7.504656 6.033237 19 H 6.044452 6.161187 4.983276 6.182494 4.616548 16 17 18 19 16 H 0.000000 17 H 2.399135 0.000000 18 H 3.689515 1.786984 0.000000 19 H 2.398266 1.791199 1.786866 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385034 -2.145452 0.002570 2 8 0 -2.257425 -0.730281 -0.002483 3 6 0 -0.992696 -0.193984 -0.001246 4 6 0 0.203335 -0.895199 -0.001450 5 6 0 1.424305 -0.193661 -0.000462 6 6 0 1.427110 1.207224 0.000657 7 6 0 0.228802 1.912181 0.000835 8 6 0 -0.982955 1.219736 -0.000078 9 8 0 -2.153793 1.901674 0.000190 10 1 0 -2.870798 1.242007 -0.000101 11 1 0 0.203927 2.997255 0.001794 12 1 0 2.381616 1.723503 0.001402 13 6 0 2.691128 -0.945231 -0.000655 14 8 0 3.802269 -0.446494 0.000748 15 1 0 2.569527 -2.053159 -0.000867 16 1 0 0.214490 -1.981169 -0.002447 17 1 0 -1.926307 -2.581194 0.899111 18 1 0 -3.456269 -2.352662 0.004515 19 1 0 -1.928562 -2.587447 -0.892076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8924886 0.7684310 0.5484385 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20425 -19.19004 -19.13498 -10.26678 -10.26556 Alpha occ. eigenvalues -- -10.26245 -10.26143 -10.21008 -10.19920 -10.19813 Alpha occ. eigenvalues -- -10.19792 -1.09534 -1.06475 -1.02991 -0.86436 Alpha occ. eigenvalues -- -0.77321 -0.76663 -0.71708 -0.65346 -0.62333 Alpha occ. eigenvalues -- -0.57951 -0.56719 -0.51614 -0.50501 -0.49027 Alpha occ. eigenvalues -- -0.48147 -0.46066 -0.44102 -0.42544 -0.42375 Alpha occ. eigenvalues -- -0.40537 -0.39321 -0.39002 -0.36267 -0.35687 Alpha occ. eigenvalues -- -0.35670 -0.32564 -0.25488 -0.24751 -0.22199 Alpha virt. eigenvalues -- -0.05116 -0.00420 0.05448 0.06435 0.08340 Alpha virt. eigenvalues -- 0.11679 0.11870 0.13973 0.14254 0.15052 Alpha virt. eigenvalues -- 0.17291 0.17335 0.18343 0.21102 0.23891 Alpha virt. eigenvalues -- 0.27328 0.28979 0.33596 0.34260 0.37484 Alpha virt. eigenvalues -- 0.39094 0.48862 0.49664 0.49704 0.51577 Alpha virt. eigenvalues -- 0.52763 0.53275 0.54275 0.55573 0.56451 Alpha virt. eigenvalues -- 0.58292 0.59830 0.61098 0.61816 0.63588 Alpha virt. eigenvalues -- 0.63640 0.65371 0.70683 0.70863 0.71570 Alpha virt. eigenvalues -- 0.73652 0.77854 0.80592 0.81099 0.82398 Alpha virt. eigenvalues -- 0.82709 0.84597 0.85264 0.87518 0.88922 Alpha virt. eigenvalues -- 0.91876 0.93141 0.93495 0.95761 0.97037 Alpha virt. eigenvalues -- 0.98844 1.00340 1.00369 1.04939 1.06099 Alpha virt. eigenvalues -- 1.07733 1.08959 1.12109 1.18190 1.21326 Alpha virt. eigenvalues -- 1.22179 1.25399 1.27563 1.30948 1.33722 Alpha virt. eigenvalues -- 1.34160 1.35492 1.38990 1.41990 1.42528 Alpha virt. eigenvalues -- 1.47305 1.49081 1.49193 1.54384 1.61296 Alpha virt. eigenvalues -- 1.66448 1.70115 1.71456 1.74553 1.76143 Alpha virt. eigenvalues -- 1.76165 1.77638 1.83880 1.84253 1.87017 Alpha virt. eigenvalues -- 1.87454 1.91930 1.93721 1.96248 1.96566 Alpha virt. eigenvalues -- 2.00428 2.04304 2.06051 2.06718 2.09171 Alpha virt. eigenvalues -- 2.11166 2.11370 2.21402 2.22019 2.26443 Alpha virt. eigenvalues -- 2.27982 2.29664 2.30169 2.33387 2.35229 Alpha virt. eigenvalues -- 2.39749 2.42557 2.42845 2.52309 2.57320 Alpha virt. eigenvalues -- 2.58485 2.59508 2.63614 2.66799 2.68347 Alpha virt. eigenvalues -- 2.70457 2.77860 2.82118 2.88729 2.93267 Alpha virt. eigenvalues -- 2.97282 3.02805 3.05016 3.24168 3.43227 Alpha virt. eigenvalues -- 3.91018 3.93104 4.08062 4.08832 4.16164 Alpha virt. eigenvalues -- 4.18713 4.25923 4.33072 4.39935 4.55785 Alpha virt. eigenvalues -- 4.92932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887256 0.244630 -0.040234 -0.004582 0.000278 0.000017 2 O 0.244630 8.262602 0.247894 -0.063954 0.003106 0.000179 3 C -0.040234 0.247894 4.787027 0.414076 0.009786 -0.037965 4 C -0.004582 -0.063954 0.414076 5.283162 0.428616 -0.069059 5 C 0.000278 0.003106 0.009786 0.428616 5.036142 0.498240 6 C 0.000017 0.000179 -0.037965 -0.069059 0.498240 5.011461 7 C -0.000151 0.003483 -0.046794 -0.042847 -0.024465 0.484220 8 C 0.004323 -0.053663 0.438300 -0.038043 -0.030790 -0.016538 9 O 0.000275 -0.012556 -0.062993 0.005789 -0.000146 0.003216 10 H -0.001312 0.030055 -0.013018 0.001580 -0.000105 -0.000113 11 H 0.000003 -0.000051 0.006991 0.000155 0.003539 -0.041755 12 H 0.000000 0.000002 0.000242 0.007154 -0.040762 0.353359 13 C -0.000012 -0.000031 0.003820 -0.022765 0.271621 -0.033817 14 O 0.000000 0.000000 -0.000079 0.003141 -0.079916 0.002846 15 H -0.000005 0.000004 0.000246 -0.000449 -0.128821 0.009087 16 H 0.006157 -0.006469 -0.045141 0.344324 -0.038492 0.006075 17 H 0.366624 -0.035384 -0.004213 0.005051 -0.000132 -0.000004 18 H 0.386199 -0.032202 0.003037 0.000099 0.000003 0.000000 19 H 0.366750 -0.035395 -0.004249 0.004991 -0.000129 -0.000004 7 8 9 10 11 12 1 C -0.000151 0.004323 0.000275 -0.001312 0.000003 0.000000 2 O 0.003483 -0.053663 -0.012556 0.030055 -0.000051 0.000002 3 C -0.046794 0.438300 -0.062993 -0.013018 0.006991 0.000242 4 C -0.042847 -0.038043 0.005789 0.001580 0.000155 0.007154 5 C -0.024465 -0.030790 -0.000146 -0.000105 0.003539 -0.040762 6 C 0.484220 -0.016538 0.003216 -0.000113 -0.041755 0.353359 7 C 4.985648 0.541291 -0.055243 0.005218 0.350970 -0.041020 8 C 0.541291 4.595311 0.307558 -0.036319 -0.035122 0.003792 9 O -0.055243 0.307558 8.209995 0.243993 -0.001347 -0.000045 10 H 0.005218 -0.036319 0.243993 0.340512 -0.000313 0.000004 11 H 0.350970 -0.035122 -0.001347 -0.000313 0.570864 -0.004679 12 H -0.041020 0.003792 -0.000045 0.000004 -0.004679 0.553584 13 C 0.007244 0.000064 0.000000 0.000000 -0.000106 -0.008628 14 O 0.000829 -0.000011 0.000000 0.000000 0.000004 0.013652 15 H 0.000029 -0.000064 0.000000 0.000000 0.000003 0.000640 16 H 0.000419 0.002527 -0.000045 -0.000010 0.000016 -0.000139 17 H -0.000005 -0.000189 -0.000019 0.000109 0.000000 0.000000 18 H 0.000005 0.000019 0.000009 -0.000144 0.000000 0.000000 19 H -0.000005 -0.000197 -0.000019 0.000109 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000012 0.000000 -0.000005 0.006157 0.366624 0.386199 2 O -0.000031 0.000000 0.000004 -0.006469 -0.035384 -0.032202 3 C 0.003820 -0.000079 0.000246 -0.045141 -0.004213 0.003037 4 C -0.022765 0.003141 -0.000449 0.344324 0.005051 0.000099 5 C 0.271621 -0.079916 -0.128821 -0.038492 -0.000132 0.000003 6 C -0.033817 0.002846 0.009087 0.006075 -0.000004 0.000000 7 C 0.007244 0.000829 0.000029 0.000419 -0.000005 0.000005 8 C 0.000064 -0.000011 -0.000064 0.002527 -0.000189 0.000019 9 O 0.000000 0.000000 0.000000 -0.000045 -0.000019 0.000009 10 H 0.000000 0.000000 0.000000 -0.000010 0.000109 -0.000144 11 H -0.000106 0.000004 0.000003 0.000016 0.000000 0.000000 12 H -0.008628 0.013652 0.000640 -0.000139 0.000000 0.000000 13 C 4.698930 0.555140 0.345230 -0.006246 0.000000 0.000000 14 O 0.555140 7.982383 -0.059619 0.000067 0.000000 0.000000 15 H 0.345230 -0.059619 0.731744 0.010911 -0.000006 0.000000 16 H -0.006246 0.000067 0.010911 0.580706 0.001509 -0.000097 17 H 0.000000 0.000000 -0.000006 0.001509 0.582385 -0.030345 18 H 0.000000 0.000000 0.000000 -0.000097 -0.030345 0.527649 19 H 0.000000 0.000000 -0.000006 0.001521 -0.047329 -0.030461 19 1 C 0.366750 2 O -0.035395 3 C -0.004249 4 C 0.004991 5 C -0.000129 6 C -0.000004 7 C -0.000005 8 C -0.000197 9 O -0.000019 10 H 0.000109 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 H -0.000006 16 H 0.001521 17 H -0.047329 18 H -0.030461 19 H 0.582486 Mulliken charges: 1 1 C -0.216216 2 O -0.552250 3 C 0.343268 4 C -0.256439 5 C 0.092427 6 C -0.169443 7 C -0.168826 8 C 0.317751 9 O -0.638421 10 H 0.429756 11 H 0.150828 12 H 0.162844 13 C 0.189556 14 O -0.418437 15 H 0.091077 16 H 0.142408 17 H 0.161950 18 H 0.176230 19 H 0.161937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283901 2 O -0.552250 3 C 0.343268 4 C -0.114030 5 C 0.092427 6 C -0.006600 7 C -0.017998 8 C 0.317751 9 O -0.208665 13 C 0.280633 14 O -0.418437 Electronic spatial extent (au): = 1937.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4131 Y= -2.4665 Z= 0.0042 Tot= 5.0556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5101 YY= -55.9913 ZZ= -64.3085 XY= 6.6789 XZ= -0.0218 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2401 YY= 8.2787 ZZ= -0.0385 XY= 6.6789 XZ= -0.0218 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -106.5965 YYY= -14.1640 ZZZ= 0.0025 XYY= -0.3343 XXY= -5.3116 XXZ= 0.0188 XZZ= -2.3951 YZZ= -1.9861 YYZ= 0.0123 XYZ= 0.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1791.9294 YYYY= -726.0349 ZZZZ= -66.8995 XXXY= 43.0829 XXXZ= -0.1952 YYYX= 41.5521 YYYZ= 0.0374 ZZZX= 0.0215 ZZZY= -0.0126 XXYY= -362.5370 XXZZ= -273.0290 YYZZ= -142.0422 XXYZ= -0.0522 YYXZ= -0.0125 ZZXY= -4.2893 N-N= 5.810042502870D+02 E-N=-2.410799535849D+03 KE= 5.304682864674D+02 B after Tr= -0.023946 0.004826 0.004720 Rot= 1.000000 -0.000087 -0.000785 0.000271 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C O,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,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 O,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,7,B10,6,A9,5,D8,0 H,6,B11,5,A10,4,D9,0 C,5,B12,4,A11,3,D10,0 O,13,B13,5,A12,4,D11,0 H,13,B14,5,A13,4,D12,0 H,4,B15,3,A14,8,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42092117 B2=1.37373823 B3=1.38643137 B4=1.40816413 B5=1.40088851 B6=1.39028962 B7=1.39564922 B8=1.35495379 B9=0.97429801 B10=1.08535981 B11=1.08518536 B12=1.47298905 B13=1.21793808 B14=1.11458209 B15=1.08602756 B16=1.0973093 B17=1.09109311 B18=1.09732277 A1=118.13104732 A2=126.63856517 A3=119.7369548 A4=119.9952694 A5=120.35333707 A6=119.78664148 A7=120.03663087 A8=107.16698143 A9=121.78133277 A10=118.5230699 A11=119.44001113 A12=125.14757099 A13=114.41595132 A14=120.97099866 A15=111.15274035 A16=106.10037722 A17=111.15585811 D1=0.30752677 D2=179.98053911 D3=-0.00305953 D4=0.00171108 D5=0.00133176 D6=179.99516684 D7=-179.97150848 D8=179.99374523 D9=-179.99989854 D10=179.99863283 D11=-179.96440531 D12=-0.04184325 D13=-179.99347013 D14=60.8412603 D15=179.78504418 D16=-61.28357157 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C8H8O3\BESSELMAN\20-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H8O3 vanillin\\0,1 \C,-0.0598302083,0.000269608,0.005749559\O,-0.0316990778,-0.0087841513 ,1.4263633877\C,1.1923330866,-0.0069101727,2.0499806466\C,2.4345038325 ,0.0090387375,1.4343919736\C,3.6033103225,0.0091068522,2.2197693347\C, 3.5079954616,-0.006834517,3.617320607\C,2.2632911162,-0.022812633,4.23 64821458\C,1.1030387089,-0.0229878156,3.4608204435\O,-0.1126510772,-0. 0386205845,4.0589456357\H,-0.7816724141,-0.0363262837,3.3506647538\H,2 .162483703,-0.0354403152,5.3170765806\H,4.4239737543,-0.0064132473,4.1 992234024\C,4.9196245597,0.0260703907,1.558917009\O,5.9930815679,0.027 1088401,2.1342970098\H,4.875925203,0.0371753791,0.445247276\H,2.521687 1846,0.0216188941,0.3519425935\H,0.4351599981,-0.8883938713,-0.4057715 427\H,-1.1138741781,-0.0069278736,-0.2760725036\H,0.4195969183,0.90269 96569,-0.3941090479\\Version=EM64L-G09RevD.01\State=1-A\HF=-535.316352 6\RMSD=9.613e-09\RMSF=5.587e-05\Dipole=-1.6639497,-0.003446,-1.089736\ Quadrupole=-6.7598524,-0.0288022,6.7886546,-0.076612,4.0580496,-0.0339 744\PG=C01 [X(C8H8O3)]\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 12 minutes 38.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:22:50 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" --------------- C8H8O3 vanillin --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0634623187,0.0018450056,0.0091517806 O,0,-0.0353311881,-0.0072087537,1.4297656093 C,0,1.1887009763,-0.0053347751,2.0533828682 C,0,2.4308717221,0.0106141351,1.4377941952 C,0,3.5996782122,0.0106822498,2.2231715563 C,0,3.5043633513,-0.0052591195,3.6207228286 C,0,2.2596590059,-0.0212372354,4.2398843674 C,0,1.0994065986,-0.0214124181,3.4642226651 O,0,-0.1162831876,-0.0370451869,4.0623478573 H,0,-0.7853045244,-0.0347508861,3.3540669754 H,0,2.1588515927,-0.0338649176,5.3204788022 H,0,4.4203416439,-0.0048378498,4.202625624 C,0,4.9159924494,0.0276457882,1.5623192306 O,0,5.9894494576,0.0286842376,2.1376992314 H,0,4.8722930927,0.0387507766,0.4486494976 H,0,2.5180550743,0.0231942917,0.3553448151 H,0,0.4315278878,-0.8868184737,-0.4023693211 H,0,-1.1175062884,-0.005352476,-0.272670282 H,0,0.415964808,0.9042750544,-0.3907068263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0973 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3737 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3864 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4138 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4082 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.473 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3903 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.355 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9743 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2179 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1146 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.1527 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 106.1004 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.1559 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.4855 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.407 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.4737 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.131 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.6386 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.3737 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.9877 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.737 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 120.971 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 119.292 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.9953 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 119.44 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 120.5647 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.3533 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 118.5231 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 121.1236 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.7866 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 121.7813 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.432 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.1401 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.8233 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0366 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.167 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 125.1476 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 114.416 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 120.4364 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 60.8413 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) 179.785 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -61.2836 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.3075 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.7121 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9805 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) -0.0143 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0014 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) -179.9935 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9801 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0217 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0017 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9965 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0031 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 179.9986 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 179.9919 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,13) -0.0064 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0017 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) -0.0016 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) -179.9644 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) -0.0418 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) 0.0373 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,15) 179.9599 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.0013 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 179.9937 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) -179.997 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) -0.0046 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) -0.003 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 179.9952 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) -179.9957 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) 0.0025 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 0.0267 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -179.9715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063462 0.001845 0.009152 2 8 0 -0.035331 -0.007209 1.429766 3 6 0 1.188701 -0.005335 2.053383 4 6 0 2.430872 0.010614 1.437794 5 6 0 3.599678 0.010682 2.223172 6 6 0 3.504363 -0.005259 3.620723 7 6 0 2.259659 -0.021237 4.239884 8 6 0 1.099407 -0.021412 3.464223 9 8 0 -0.116283 -0.037045 4.062348 10 1 0 -0.785305 -0.034751 3.354067 11 1 0 2.158852 -0.033865 5.320479 12 1 0 4.420342 -0.004838 4.202626 13 6 0 4.915992 0.027646 1.562319 14 8 0 5.989449 0.028684 2.137699 15 1 0 4.872293 0.038751 0.448649 16 1 0 2.518055 0.023194 0.355345 17 1 0 0.431528 -0.886818 -0.402369 18 1 0 -1.117506 -0.005352 -0.272670 19 1 0 0.415965 0.904275 -0.390707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420921 0.000000 3 C 2.397258 1.373738 0.000000 4 C 2.874508 2.466280 1.386431 0.000000 5 C 4.280252 3.720633 2.417001 1.408164 0.000000 6 C 5.076699 4.162900 2.796220 2.432656 1.400889 7 C 4.826647 3.628215 2.434747 2.807497 2.421529 8 C 3.645589 2.329559 1.413754 2.424920 2.791522 9 O 4.053727 2.633996 2.395815 3.657670 4.146470 10 H 3.422112 2.065467 2.364179 3.744055 4.528693 11 H 5.757617 4.466855 3.408214 3.892456 3.416325 12 H 6.139199 5.248026 3.881075 3.406248 2.142888 13 C 5.216125 4.953220 3.759645 2.488297 1.472989 14 O 6.416321 6.066337 4.801609 3.626799 2.391367 15 H 4.955421 5.004945 4.018204 2.634338 2.183865 16 H 2.604714 2.770395 2.156694 1.086028 2.158435 17 H 1.097309 2.085279 2.716808 2.861636 4.211431 18 H 1.091093 2.017274 3.275533 3.939153 5.336789 19 H 1.097323 2.085327 2.719942 2.863895 4.215080 6 7 8 9 10 6 C 0.000000 7 C 1.390290 0.000000 8 C 2.410098 1.395649 0.000000 9 O 3.647619 2.382618 1.354954 0.000000 10 H 4.298049 3.171223 1.887975 0.974298 0.000000 11 H 2.168038 1.085360 2.137350 2.599835 3.540456 12 H 1.085185 2.161066 3.402076 4.538907 5.274438 13 C 2.496158 3.771982 4.264501 5.619442 5.976541 14 O 2.894160 4.281707 5.067020 6.402231 6.883376 15 H 3.454738 4.604663 4.830318 6.160394 6.360445 16 H 3.411203 3.893378 3.417554 4.548103 4.461824 17 H 5.138554 5.063775 4.018149 4.577763 4.039494 18 H 6.043194 5.636368 4.345035 4.449251 3.642039 19 H 5.143639 5.069335 4.022993 4.582474 4.043284 11 12 13 14 15 11 H 0.000000 12 H 2.522851 0.000000 13 C 4.661478 2.686623 0.000000 14 O 4.980711 2.593674 1.217938 0.000000 15 H 5.576985 3.781335 1.114582 2.025100 0.000000 16 H 4.978437 4.291975 2.684569 3.902230 2.356138 17 H 6.038391 6.155851 4.980629 6.179044 4.615334 18 H 6.482179 7.120115 6.306456 7.504656 6.033237 19 H 6.044452 6.161187 4.983276 6.182494 4.616548 16 17 18 19 16 H 0.000000 17 H 2.399135 0.000000 18 H 3.689515 1.786984 0.000000 19 H 2.398266 1.791199 1.786866 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385034 -2.145452 0.002570 2 8 0 -2.257425 -0.730281 -0.002483 3 6 0 -0.992696 -0.193984 -0.001246 4 6 0 0.203335 -0.895199 -0.001450 5 6 0 1.424305 -0.193661 -0.000462 6 6 0 1.427110 1.207224 0.000657 7 6 0 0.228802 1.912181 0.000835 8 6 0 -0.982955 1.219736 -0.000078 9 8 0 -2.153793 1.901674 0.000190 10 1 0 -2.870798 1.242007 -0.000101 11 1 0 0.203927 2.997255 0.001794 12 1 0 2.381616 1.723503 0.001402 13 6 0 2.691128 -0.945231 -0.000655 14 8 0 3.802269 -0.446494 0.000748 15 1 0 2.569527 -2.053159 -0.000867 16 1 0 0.214490 -1.981169 -0.002447 17 1 0 -1.926307 -2.581194 0.899111 18 1 0 -3.456269 -2.352662 0.004515 19 1 0 -1.928562 -2.587447 -0.892076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8924886 0.7684310 0.5484385 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.0042502870 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 181 RedAO= T EigKep= 3.85D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/379059/Gau-19604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=138789719. 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) = -535.316352641 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=138675343. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.40D-15 1.67D-09 XBig12= 2.16D+02 9.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.40D-15 1.67D-09 XBig12= 4.26D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 9.40D-15 1.67D-09 XBig12= 3.84D-01 8.53D-02. 57 vectors produced by pass 3 Test12= 9.40D-15 1.67D-09 XBig12= 1.78D-03 5.95D-03. 57 vectors produced by pass 4 Test12= 9.40D-15 1.67D-09 XBig12= 2.77D-06 2.08D-04. 44 vectors produced by pass 5 Test12= 9.40D-15 1.67D-09 XBig12= 2.01D-09 5.35D-06. 6 vectors produced by pass 6 Test12= 9.40D-15 1.67D-09 XBig12= 1.68D-12 1.54D-07. 2 vectors produced by pass 7 Test12= 9.40D-15 1.67D-09 XBig12= 1.50D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 60 vectors. Isotropic polarizability for W= 0.000000 94.27 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20425 -19.19004 -19.13498 -10.26678 -10.26557 Alpha occ. eigenvalues -- -10.26245 -10.26143 -10.21008 -10.19920 -10.19812 Alpha occ. eigenvalues -- -10.19792 -1.09534 -1.06475 -1.02991 -0.86436 Alpha occ. eigenvalues -- -0.77321 -0.76663 -0.71708 -0.65346 -0.62333 Alpha occ. eigenvalues -- -0.57951 -0.56719 -0.51614 -0.50501 -0.49027 Alpha occ. eigenvalues -- -0.48147 -0.46066 -0.44102 -0.42544 -0.42375 Alpha occ. eigenvalues -- -0.40537 -0.39321 -0.39002 -0.36267 -0.35687 Alpha occ. eigenvalues -- -0.35670 -0.32564 -0.25488 -0.24751 -0.22199 Alpha virt. eigenvalues -- -0.05116 -0.00420 0.05448 0.06435 0.08340 Alpha virt. eigenvalues -- 0.11679 0.11870 0.13973 0.14254 0.15052 Alpha virt. eigenvalues -- 0.17291 0.17335 0.18343 0.21102 0.23891 Alpha virt. eigenvalues -- 0.27328 0.28979 0.33596 0.34260 0.37484 Alpha virt. eigenvalues -- 0.39094 0.48862 0.49664 0.49704 0.51577 Alpha virt. eigenvalues -- 0.52763 0.53275 0.54275 0.55573 0.56451 Alpha virt. eigenvalues -- 0.58292 0.59830 0.61098 0.61816 0.63588 Alpha virt. eigenvalues -- 0.63640 0.65371 0.70683 0.70863 0.71570 Alpha virt. eigenvalues -- 0.73652 0.77854 0.80592 0.81099 0.82398 Alpha virt. eigenvalues -- 0.82709 0.84597 0.85264 0.87518 0.88922 Alpha virt. eigenvalues -- 0.91876 0.93141 0.93495 0.95761 0.97037 Alpha virt. eigenvalues -- 0.98844 1.00340 1.00369 1.04939 1.06099 Alpha virt. eigenvalues -- 1.07733 1.08960 1.12109 1.18190 1.21326 Alpha virt. eigenvalues -- 1.22179 1.25399 1.27563 1.30948 1.33722 Alpha virt. eigenvalues -- 1.34160 1.35492 1.38990 1.41990 1.42528 Alpha virt. eigenvalues -- 1.47305 1.49081 1.49193 1.54384 1.61296 Alpha virt. eigenvalues -- 1.66448 1.70115 1.71456 1.74553 1.76143 Alpha virt. eigenvalues -- 1.76165 1.77638 1.83880 1.84253 1.87017 Alpha virt. eigenvalues -- 1.87454 1.91930 1.93721 1.96248 1.96566 Alpha virt. eigenvalues -- 2.00428 2.04304 2.06051 2.06718 2.09171 Alpha virt. eigenvalues -- 2.11166 2.11370 2.21402 2.22019 2.26443 Alpha virt. eigenvalues -- 2.27982 2.29664 2.30169 2.33387 2.35229 Alpha virt. eigenvalues -- 2.39749 2.42557 2.42845 2.52309 2.57320 Alpha virt. eigenvalues -- 2.58485 2.59508 2.63614 2.66799 2.68347 Alpha virt. eigenvalues -- 2.70457 2.77860 2.82118 2.88729 2.93267 Alpha virt. eigenvalues -- 2.97282 3.02805 3.05016 3.24168 3.43227 Alpha virt. eigenvalues -- 3.91018 3.93104 4.08062 4.08832 4.16164 Alpha virt. eigenvalues -- 4.18713 4.25923 4.33072 4.39935 4.55785 Alpha virt. eigenvalues -- 4.92932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887256 0.244630 -0.040234 -0.004582 0.000278 0.000017 2 O 0.244630 8.262602 0.247894 -0.063954 0.003106 0.000179 3 C -0.040234 0.247894 4.787028 0.414076 0.009786 -0.037965 4 C -0.004582 -0.063954 0.414076 5.283161 0.428617 -0.069059 5 C 0.000278 0.003106 0.009786 0.428617 5.036140 0.498241 6 C 0.000017 0.000179 -0.037965 -0.069059 0.498241 5.011461 7 C -0.000151 0.003483 -0.046794 -0.042847 -0.024465 0.484220 8 C 0.004323 -0.053663 0.438300 -0.038043 -0.030790 -0.016538 9 O 0.000275 -0.012556 -0.062993 0.005789 -0.000146 0.003216 10 H -0.001312 0.030055 -0.013018 0.001580 -0.000105 -0.000113 11 H 0.000003 -0.000051 0.006991 0.000155 0.003539 -0.041755 12 H 0.000000 0.000002 0.000242 0.007154 -0.040762 0.353359 13 C -0.000012 -0.000031 0.003820 -0.022765 0.271621 -0.033817 14 O 0.000000 0.000000 -0.000079 0.003141 -0.079916 0.002846 15 H -0.000005 0.000004 0.000246 -0.000449 -0.128821 0.009087 16 H 0.006157 -0.006469 -0.045141 0.344324 -0.038492 0.006075 17 H 0.366624 -0.035384 -0.004213 0.005051 -0.000132 -0.000004 18 H 0.386199 -0.032202 0.003037 0.000099 0.000003 0.000000 19 H 0.366750 -0.035395 -0.004249 0.004991 -0.000129 -0.000004 7 8 9 10 11 12 1 C -0.000151 0.004323 0.000275 -0.001312 0.000003 0.000000 2 O 0.003483 -0.053663 -0.012556 0.030055 -0.000051 0.000002 3 C -0.046794 0.438300 -0.062993 -0.013018 0.006991 0.000242 4 C -0.042847 -0.038043 0.005789 0.001580 0.000155 0.007154 5 C -0.024465 -0.030790 -0.000146 -0.000105 0.003539 -0.040762 6 C 0.484220 -0.016538 0.003216 -0.000113 -0.041755 0.353359 7 C 4.985649 0.541291 -0.055243 0.005218 0.350970 -0.041020 8 C 0.541291 4.595312 0.307558 -0.036319 -0.035122 0.003792 9 O -0.055243 0.307558 8.209996 0.243993 -0.001347 -0.000045 10 H 0.005218 -0.036319 0.243993 0.340512 -0.000313 0.000004 11 H 0.350970 -0.035122 -0.001347 -0.000313 0.570864 -0.004679 12 H -0.041020 0.003792 -0.000045 0.000004 -0.004679 0.553584 13 C 0.007244 0.000064 0.000000 0.000000 -0.000106 -0.008628 14 O 0.000829 -0.000011 0.000000 0.000000 0.000004 0.013652 15 H 0.000029 -0.000064 0.000000 0.000000 0.000003 0.000640 16 H 0.000419 0.002527 -0.000045 -0.000010 0.000016 -0.000139 17 H -0.000005 -0.000189 -0.000019 0.000109 0.000000 0.000000 18 H 0.000005 0.000019 0.000009 -0.000144 0.000000 0.000000 19 H -0.000005 -0.000197 -0.000019 0.000109 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000012 0.000000 -0.000005 0.006157 0.366624 0.386199 2 O -0.000031 0.000000 0.000004 -0.006469 -0.035384 -0.032202 3 C 0.003820 -0.000079 0.000246 -0.045141 -0.004213 0.003037 4 C -0.022765 0.003141 -0.000449 0.344324 0.005051 0.000099 5 C 0.271621 -0.079916 -0.128821 -0.038492 -0.000132 0.000003 6 C -0.033817 0.002846 0.009087 0.006075 -0.000004 0.000000 7 C 0.007244 0.000829 0.000029 0.000419 -0.000005 0.000005 8 C 0.000064 -0.000011 -0.000064 0.002527 -0.000189 0.000019 9 O 0.000000 0.000000 0.000000 -0.000045 -0.000019 0.000009 10 H 0.000000 0.000000 0.000000 -0.000010 0.000109 -0.000144 11 H -0.000106 0.000004 0.000003 0.000016 0.000000 0.000000 12 H -0.008628 0.013652 0.000640 -0.000139 0.000000 0.000000 13 C 4.698930 0.555139 0.345229 -0.006246 0.000000 0.000000 14 O 0.555139 7.982383 -0.059619 0.000067 0.000000 0.000000 15 H 0.345229 -0.059619 0.731744 0.010911 -0.000006 0.000000 16 H -0.006246 0.000067 0.010911 0.580706 0.001509 -0.000097 17 H 0.000000 0.000000 -0.000006 0.001509 0.582385 -0.030345 18 H 0.000000 0.000000 0.000000 -0.000097 -0.030345 0.527649 19 H 0.000000 0.000000 -0.000006 0.001521 -0.047329 -0.030461 19 1 C 0.366750 2 O -0.035395 3 C -0.004249 4 C 0.004991 5 C -0.000129 6 C -0.000004 7 C -0.000005 8 C -0.000197 9 O -0.000019 10 H 0.000109 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 H -0.000006 16 H 0.001521 17 H -0.047329 18 H -0.030461 19 H 0.582486 Mulliken charges: 1 1 C -0.216216 2 O -0.552250 3 C 0.343267 4 C -0.256438 5 C 0.092428 6 C -0.169443 7 C -0.168826 8 C 0.317750 9 O -0.638421 10 H 0.429756 11 H 0.150828 12 H 0.162843 13 C 0.189556 14 O -0.418437 15 H 0.091077 16 H 0.142408 17 H 0.161950 18 H 0.176230 19 H 0.161937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283901 2 O -0.552250 3 C 0.343267 4 C -0.114030 5 C 0.092428 6 C -0.006599 7 C -0.017998 8 C 0.317750 9 O -0.208665 13 C 0.280633 14 O -0.418437 APT charges: 1 1 C 0.539516 2 O -0.862088 3 C 0.365879 4 C 0.031992 5 C -0.418051 6 C 0.064978 7 C -0.133852 8 C 0.589266 9 O -0.785944 10 H 0.346706 11 H 0.044756 12 H 0.067614 13 C 1.010364 14 O -0.747936 15 H -0.088701 16 H 0.052137 17 H -0.036421 18 H -0.003578 19 H -0.036636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.462881 2 O -0.862088 3 C 0.365879 4 C 0.084128 5 C -0.418051 6 C 0.132592 7 C -0.089095 8 C 0.589266 9 O -0.439239 13 C 0.921663 14 O -0.747936 Electronic spatial extent (au): = 1937.9388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4131 Y= -2.4666 Z= 0.0042 Tot= 5.0556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5101 YY= -55.9913 ZZ= -64.3085 XY= 6.6789 XZ= -0.0218 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2401 YY= 8.2787 ZZ= -0.0385 XY= 6.6789 XZ= -0.0218 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -106.5966 YYY= -14.1640 ZZZ= 0.0025 XYY= -0.3343 XXY= -5.3116 XXZ= 0.0188 XZZ= -2.3951 YZZ= -1.9861 YYZ= 0.0123 XYZ= 0.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1791.9298 YYYY= -726.0350 ZZZZ= -66.8995 XXXY= 43.0829 XXXZ= -0.1953 YYYX= 41.5521 YYYZ= 0.0374 ZZZX= 0.0215 ZZZY= -0.0126 XXYY= -362.5370 XXZZ= -273.0290 YYZZ= -142.0422 XXYZ= -0.0522 YYXZ= -0.0125 ZZXY= -4.2893 N-N= 5.810042502870D+02 E-N=-2.410799533587D+03 KE= 5.304682860290D+02 Exact polarizability: 136.852 -3.230 106.376 0.008 0.031 39.571 Approx polarizability: 233.516 -15.350 171.563 0.050 0.067 59.281 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6877 -0.0007 0.0006 0.0007 7.5630 9.1206 Low frequencies --- 73.2348 103.6642 160.8005 Diagonal vibrational polarizability: 21.2460625 13.9067024 42.5424646 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 -- 73.2182 103.6613 160.7995 Red. masses -- 3.2142 7.5813 3.3795 Frc consts -- 0.0102 0.0480 0.0515 IR Inten -- 1.9815 4.3813 4.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.00 0.00 0.03 0.01 0.00 0.01 2 8 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 0.20 3 6 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 -0.15 0.00 0.00 0.20 0.00 0.00 -0.09 5 6 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 -0.05 6 6 0.00 0.00 0.08 0.00 0.00 0.29 0.00 0.00 0.14 7 6 0.00 0.00 0.10 0.00 0.00 0.19 0.00 0.00 0.11 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 0.03 0.00 0.00 -0.27 0.00 0.00 -0.22 10 1 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 -0.24 11 1 0.00 0.00 0.20 0.00 0.00 0.19 0.00 0.00 0.16 12 1 0.00 0.00 0.17 0.00 0.00 0.33 0.00 0.00 0.23 13 6 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.19 14 8 0.00 0.00 0.07 0.00 0.00 -0.43 0.00 -0.01 0.10 15 1 0.00 0.00 -0.18 0.00 0.00 0.23 -0.01 0.00 -0.59 16 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.18 17 1 0.04 0.31 0.40 -0.14 0.12 0.17 0.25 -0.14 -0.18 18 1 0.00 0.00 0.37 0.00 0.00 -0.11 0.01 -0.01 0.28 19 1 -0.04 -0.30 0.40 0.14 -0.12 0.17 -0.24 0.14 -0.18 4 5 6 A A A Frequencies -- 165.4382 226.1040 240.5540 Red. masses -- 4.7253 1.2599 4.7747 Frc consts -- 0.0762 0.0379 0.1628 IR Inten -- 3.6653 2.3702 1.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.00 0.00 0.00 0.00 0.24 -0.09 0.00 2 8 0.04 -0.06 -0.01 0.00 0.00 0.01 -0.06 -0.06 0.00 3 6 -0.02 0.07 0.00 0.00 0.00 -0.05 -0.09 0.02 0.00 4 6 0.00 0.12 0.00 0.00 0.00 -0.05 -0.12 -0.06 0.00 5 6 -0.01 0.11 0.00 0.00 0.00 0.01 -0.09 -0.14 0.00 6 6 -0.03 0.12 0.00 0.00 0.00 0.02 0.01 -0.15 0.00 7 6 -0.06 0.08 0.00 0.00 0.00 -0.01 0.07 -0.07 0.00 8 6 -0.06 0.07 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 9 8 -0.07 0.06 0.01 0.00 0.00 0.02 0.13 0.23 0.00 10 1 -0.07 0.05 0.01 0.00 0.00 0.02 -0.01 0.40 0.00 11 1 -0.08 0.08 0.00 0.00 0.00 0.02 0.14 -0.07 0.00 12 1 -0.05 0.15 -0.01 0.00 0.00 0.06 0.05 -0.23 0.00 13 6 -0.12 -0.07 0.01 0.00 0.00 0.11 -0.04 -0.02 0.00 14 8 -0.02 -0.31 0.00 0.00 0.00 -0.05 -0.14 0.20 0.00 15 1 -0.34 -0.05 0.02 0.00 0.00 0.34 0.15 -0.04 0.01 16 1 0.03 0.12 0.00 0.00 0.00 -0.08 -0.18 -0.05 0.00 17 1 0.38 0.00 0.01 0.45 -0.05 -0.26 0.33 0.01 0.00 18 1 0.35 -0.30 -0.01 0.00 0.00 0.54 0.28 -0.33 0.00 19 1 0.40 -0.01 0.01 -0.46 0.05 -0.26 0.34 0.01 0.00 7 8 9 A A A Frequencies -- 285.8051 343.5503 350.3620 Red. masses -- 2.2742 4.7076 4.5393 Frc consts -- 0.1095 0.3274 0.3283 IR Inten -- 1.2093 9.0893 0.4125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.21 0.22 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.15 0.04 0.20 0.00 0.00 0.00 0.09 3 6 0.00 0.00 -0.07 0.07 0.07 0.00 0.00 0.00 -0.16 4 6 0.00 0.00 -0.19 -0.04 -0.08 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.11 -0.05 -0.10 0.00 0.00 0.00 0.25 6 6 0.00 0.00 0.04 -0.02 -0.10 0.00 0.00 0.00 0.25 7 6 0.00 0.00 0.06 0.04 0.02 0.00 0.00 0.00 -0.27 8 6 0.00 0.00 -0.04 0.04 0.04 0.00 0.00 0.00 -0.23 9 8 0.00 0.00 -0.03 -0.12 -0.26 0.00 0.00 0.00 0.15 10 1 0.00 0.00 -0.02 0.08 -0.49 0.00 0.00 0.01 0.26 11 1 0.00 0.00 0.20 0.14 0.02 -0.01 0.00 0.00 -0.36 12 1 0.00 0.00 0.18 0.02 -0.17 0.01 0.00 0.00 0.45 13 6 0.00 0.00 0.14 -0.06 -0.06 0.00 0.00 0.00 -0.06 14 8 0.00 0.00 -0.05 -0.11 0.06 0.00 0.00 0.00 -0.02 15 1 0.00 0.00 0.56 0.03 -0.06 -0.01 0.00 0.00 -0.45 16 1 0.00 0.00 -0.19 -0.10 -0.07 0.00 0.00 0.00 -0.10 17 1 -0.34 -0.05 0.17 0.28 0.30 0.00 -0.13 -0.05 0.05 18 1 0.00 0.00 -0.42 0.24 0.04 0.00 0.00 0.00 -0.16 19 1 0.34 0.05 0.17 0.29 0.30 0.00 0.12 0.04 0.05 10 11 12 A A A Frequencies -- 400.5286 462.9364 497.6758 Red. masses -- 7.6738 2.8592 1.1468 Frc consts -- 0.7253 0.3610 0.1673 IR Inten -- 1.3898 6.9802 108.0232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.10 -0.08 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 3 6 0.09 -0.08 0.00 0.00 0.00 0.23 0.00 0.00 0.03 4 6 0.05 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.02 5 6 -0.10 0.17 0.00 0.00 0.00 0.06 0.00 0.00 0.01 6 6 0.11 0.16 0.00 0.00 0.00 0.06 0.00 0.00 0.01 7 6 0.12 0.10 0.00 0.00 0.00 -0.16 0.00 0.00 -0.01 8 6 0.21 -0.08 0.00 0.00 0.00 0.20 0.00 0.00 0.04 9 8 0.23 -0.14 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 10 1 0.24 -0.15 0.00 0.00 0.00 -0.42 0.00 0.00 0.99 11 1 -0.05 0.10 0.00 0.00 0.00 -0.54 0.00 0.00 -0.03 12 1 0.17 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 13 6 -0.34 0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.01 14 8 -0.36 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 15 1 -0.43 0.06 0.00 0.00 0.00 0.05 0.00 0.00 0.01 16 1 0.23 0.01 0.00 0.00 0.00 -0.60 0.00 0.00 -0.11 17 1 -0.15 -0.15 0.00 -0.01 0.04 0.02 0.00 0.00 0.00 18 1 -0.11 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 -0.15 -0.15 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 516.5234 558.7101 590.2801 Red. masses -- 5.2808 5.5998 4.2676 Frc consts -- 0.8301 1.0299 0.8761 IR Inten -- 8.0953 18.3118 4.1901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.00 0.05 0.17 0.00 0.00 0.00 0.01 2 8 0.31 -0.13 0.00 0.23 0.06 0.00 0.00 0.00 0.08 3 6 0.13 0.15 0.00 0.17 -0.12 0.00 0.00 0.00 -0.25 4 6 0.02 0.04 0.00 0.12 -0.22 0.00 0.00 0.00 -0.12 5 6 0.02 -0.11 0.00 -0.04 -0.02 0.00 0.00 0.00 0.35 6 6 0.01 -0.11 0.00 -0.26 -0.01 0.00 0.00 0.00 -0.21 7 6 0.05 0.06 0.00 -0.24 -0.04 0.00 0.00 0.00 0.12 8 6 -0.06 0.21 0.00 -0.07 -0.12 0.00 0.00 0.00 0.17 9 8 -0.21 0.08 0.00 0.09 0.16 0.00 0.00 0.00 -0.05 10 1 -0.07 -0.08 0.00 -0.13 0.41 0.00 0.00 0.00 -0.07 11 1 0.31 0.07 0.00 -0.35 -0.05 0.00 0.00 0.00 -0.08 12 1 0.03 -0.15 0.00 -0.31 0.08 0.00 0.00 0.00 -0.72 13 6 -0.02 -0.12 0.00 -0.05 0.04 0.00 0.00 0.00 0.03 14 8 -0.11 0.06 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.01 15 1 0.08 -0.13 0.00 -0.11 0.04 0.00 0.00 0.00 -0.34 16 1 -0.20 0.04 0.00 0.16 -0.22 0.00 0.00 0.00 -0.22 17 1 -0.28 -0.30 0.01 -0.02 0.09 0.00 -0.04 -0.04 0.02 18 1 -0.17 0.34 0.00 0.02 0.32 0.00 0.00 0.00 -0.06 19 1 -0.28 -0.29 -0.01 -0.02 0.09 0.00 0.04 0.03 0.02 16 17 18 A A A Frequencies -- 651.0351 706.1115 789.9988 Red. masses -- 6.1890 5.6107 5.4468 Frc consts -- 1.5455 1.6482 2.0028 IR Inten -- 10.4996 0.0094 40.8992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.00 0.00 0.00 0.00 0.03 0.06 0.00 2 8 0.00 -0.05 0.00 0.00 0.00 0.04 0.14 -0.02 0.00 3 6 0.01 0.03 0.00 0.00 0.00 -0.35 -0.04 0.01 0.00 4 6 -0.17 -0.21 0.00 0.00 0.00 0.14 -0.12 0.01 0.00 5 6 -0.21 -0.06 0.00 0.00 0.00 -0.20 -0.15 0.07 0.00 6 6 -0.22 -0.05 0.00 0.00 0.00 0.19 0.14 -0.12 0.00 7 6 0.03 0.36 0.00 0.00 0.00 -0.16 0.11 -0.29 0.00 8 6 0.15 0.15 0.00 0.00 0.00 0.40 -0.04 -0.03 0.00 9 8 0.10 -0.06 0.00 0.00 0.00 -0.06 -0.08 0.01 0.00 10 1 0.20 -0.17 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 11 1 0.16 0.36 0.00 0.00 0.00 -0.54 0.19 -0.29 0.00 12 1 -0.05 -0.34 0.00 0.00 0.00 0.11 0.22 -0.26 0.00 13 6 0.04 0.18 0.00 0.00 0.00 -0.02 -0.13 0.39 0.00 14 8 0.18 -0.08 0.00 0.00 0.00 0.01 0.11 -0.09 0.00 15 1 -0.03 0.18 0.00 0.00 0.00 0.14 -0.37 0.41 0.00 16 1 -0.29 -0.21 0.00 0.00 0.00 0.50 -0.11 0.02 0.00 17 1 -0.04 -0.13 0.00 0.00 -0.02 0.00 -0.05 -0.01 0.00 18 1 -0.03 -0.06 0.00 0.00 0.00 0.01 -0.01 0.23 0.00 19 1 -0.04 -0.13 0.00 0.00 0.02 0.00 -0.05 -0.01 0.00 19 20 21 A A A Frequencies -- 813.7892 847.9251 866.0328 Red. masses -- 5.1249 1.3633 1.3344 Frc consts -- 1.9997 0.5775 0.5897 IR Inten -- 18.8563 24.3959 22.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.14 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 -0.09 0.16 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 4 6 -0.17 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 0.16 5 6 -0.02 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 6 6 -0.16 -0.05 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 6 -0.12 -0.11 0.00 0.00 0.00 0.12 0.00 0.00 0.00 8 6 0.02 -0.07 0.00 0.00 0.00 -0.08 0.00 0.00 -0.02 9 8 0.24 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.01 10 1 0.17 -0.06 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 11 1 -0.24 -0.12 0.00 0.00 0.00 -0.78 0.00 0.00 0.01 12 1 -0.25 0.11 0.00 0.00 0.00 -0.59 0.00 0.00 -0.06 13 6 0.05 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 14 8 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.12 -0.07 0.00 0.00 0.00 0.11 0.00 0.00 0.15 16 1 -0.50 0.33 0.00 0.00 0.00 0.06 0.00 0.00 -0.97 17 1 -0.09 -0.09 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 -0.03 0.27 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 19 1 -0.09 -0.09 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 947.1205 966.3438 1028.5541 Red. masses -- 4.0959 1.2829 1.7674 Frc consts -- 2.1648 0.7058 1.1016 IR Inten -- 2.7799 0.0008 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.12 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.12 0.07 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.21 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 5 6 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 6 6 -0.22 -0.22 0.00 0.00 0.00 0.12 0.00 0.00 0.03 7 6 0.00 -0.07 0.00 0.00 0.00 -0.10 0.00 0.00 -0.01 8 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.52 -0.07 0.00 0.00 0.00 0.60 0.00 0.00 0.07 12 1 -0.29 -0.12 0.00 0.00 0.00 -0.77 0.00 0.00 -0.21 13 6 -0.08 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 0.23 14 8 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 15 1 -0.28 0.15 0.00 0.00 0.00 0.16 0.00 0.00 -0.93 16 1 0.32 0.13 0.00 0.00 0.00 0.04 0.00 0.00 -0.13 17 1 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1070.2812 1144.5534 1186.4023 Red. masses -- 3.9043 1.4674 1.2647 Frc consts -- 2.6351 1.1326 1.0488 IR Inten -- 41.8422 49.3961 0.6682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.27 0.00 0.01 0.07 0.00 0.00 0.00 -0.13 2 8 -0.01 -0.24 0.00 -0.02 -0.09 0.00 0.00 0.00 0.06 3 6 -0.12 -0.15 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 4 6 0.06 0.15 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.11 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 7 6 0.07 0.15 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 8 6 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.00 0.00 9 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 10 1 -0.14 0.14 0.00 0.12 -0.13 0.00 0.00 0.00 0.02 11 1 0.41 0.16 0.00 0.51 -0.06 0.00 0.00 0.00 0.00 12 1 0.09 -0.42 0.00 -0.38 0.69 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 16 1 0.44 0.15 0.00 -0.16 -0.09 0.00 0.00 0.00 0.02 17 1 0.02 0.20 -0.02 0.00 0.04 0.00 0.00 0.65 0.17 18 1 0.03 0.19 0.00 0.01 0.03 0.00 0.00 0.00 0.27 19 1 0.02 0.20 0.02 0.00 0.04 0.00 0.00 -0.65 0.18 28 29 30 A A A Frequencies -- 1194.0443 1218.8156 1241.3578 Red. masses -- 1.8694 1.6127 1.5117 Frc consts -- 1.5703 1.4115 1.3725 IR Inten -- 76.7662 96.9111 112.5267 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.11 -0.02 0.00 -0.09 -0.04 0.00 2 8 0.03 0.11 0.00 -0.06 0.04 0.00 0.08 0.06 0.00 3 6 -0.07 -0.05 0.00 -0.02 0.00 0.00 0.01 -0.06 0.00 4 6 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.03 0.04 0.00 5 6 -0.14 0.07 0.00 0.11 -0.06 0.00 0.01 -0.01 0.00 6 6 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 7 6 0.05 -0.03 0.00 0.02 0.07 0.00 0.03 0.06 0.00 8 6 0.02 -0.04 0.00 -0.03 -0.07 0.00 -0.03 -0.09 0.00 9 8 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 10 1 -0.07 0.06 0.00 -0.31 0.33 0.00 -0.34 0.36 0.00 11 1 0.53 -0.03 0.00 0.13 0.08 0.00 0.45 0.07 0.00 12 1 -0.12 0.12 0.00 0.00 0.04 0.00 -0.03 0.08 0.00 13 6 0.05 -0.07 0.00 -0.03 0.05 0.00 -0.01 0.00 0.00 14 8 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.20 -0.09 0.00 -0.16 0.07 0.00 -0.02 0.01 0.00 16 1 0.61 0.02 0.00 -0.37 -0.01 0.00 -0.37 0.04 0.00 17 1 -0.11 -0.15 0.04 -0.24 -0.26 0.07 0.20 0.17 -0.05 18 1 -0.02 0.33 0.00 0.01 0.54 0.00 -0.01 -0.47 0.00 19 1 -0.11 -0.16 -0.04 -0.24 -0.26 -0.07 0.20 0.17 0.05 31 32 33 A A A Frequencies -- 1287.8350 1329.6859 1335.4677 Red. masses -- 3.3480 2.0397 3.0570 Frc consts -- 3.2716 2.1247 3.2123 IR Inten -- 94.8125 288.6722 92.6588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.03 -0.02 0.00 -0.01 0.04 0.00 2 8 -0.08 -0.08 0.00 0.06 0.01 0.00 -0.04 -0.04 0.00 3 6 0.14 0.22 0.00 -0.11 0.07 0.00 0.06 0.13 0.00 4 6 0.10 -0.07 0.00 -0.02 -0.04 0.00 0.08 0.06 0.00 5 6 -0.17 0.04 0.00 0.05 -0.14 0.00 -0.14 -0.15 0.00 6 6 0.02 0.11 0.00 0.08 -0.04 0.00 -0.07 0.03 0.00 7 6 -0.01 -0.06 0.00 -0.01 0.06 0.00 0.19 0.00 0.00 8 6 -0.19 0.02 0.00 -0.10 0.08 0.00 0.15 -0.16 0.00 9 8 0.10 -0.10 0.00 0.07 -0.07 0.00 -0.11 0.03 0.00 10 1 -0.36 0.43 0.00 -0.25 0.29 0.00 -0.24 0.19 0.00 11 1 0.39 -0.05 0.00 -0.25 0.06 0.00 -0.53 -0.02 0.00 12 1 0.28 -0.38 0.00 -0.11 0.33 0.00 -0.34 0.49 0.00 13 6 0.02 -0.04 0.00 -0.04 0.06 0.00 -0.01 0.04 0.00 14 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 15 1 0.24 -0.06 0.00 -0.01 0.05 0.00 0.21 0.02 0.00 16 1 0.03 -0.06 0.00 0.74 -0.04 0.00 0.07 0.07 0.00 17 1 -0.06 -0.09 -0.03 0.09 0.07 -0.02 -0.02 -0.04 -0.03 18 1 0.03 -0.14 0.00 -0.03 -0.03 0.00 0.02 -0.17 0.00 19 1 -0.06 -0.09 0.03 0.09 0.07 0.02 -0.02 -0.04 0.03 34 35 36 A A A Frequencies -- 1430.3575 1441.4578 1485.5085 Red. masses -- 1.6517 2.2843 2.0948 Frc consts -- 1.9910 2.7964 2.7236 IR Inten -- 12.4161 38.2865 11.4550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.04 0.00 0.03 0.05 0.00 2 8 0.01 0.02 0.00 -0.05 -0.01 0.00 -0.02 0.02 0.00 3 6 -0.03 -0.02 0.00 0.16 -0.11 0.00 0.12 -0.07 0.00 4 6 0.06 0.04 0.00 -0.09 0.05 0.00 -0.03 0.09 0.00 5 6 -0.01 -0.12 0.00 -0.02 0.08 0.00 -0.11 -0.13 0.00 6 6 0.02 0.07 0.00 0.09 -0.14 0.00 0.10 -0.01 0.00 7 6 -0.02 0.03 0.00 -0.09 0.02 0.00 -0.07 0.06 0.00 8 6 -0.09 -0.05 0.00 0.06 0.09 0.00 -0.09 -0.05 0.00 9 8 0.02 0.04 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 10 1 0.36 -0.37 0.00 -0.26 0.28 0.00 0.27 -0.26 0.00 11 1 0.20 0.04 0.00 -0.06 0.02 0.00 0.19 0.08 0.00 12 1 0.09 -0.03 0.00 -0.15 0.31 0.00 -0.03 0.26 0.00 13 6 -0.05 0.09 0.00 -0.01 0.04 0.00 0.00 -0.03 0.00 14 8 -0.03 -0.06 0.00 -0.03 -0.04 0.00 0.06 0.04 0.00 15 1 0.77 0.02 0.00 0.73 -0.02 0.00 -0.58 0.01 0.00 16 1 -0.10 0.04 0.00 0.00 0.07 0.00 0.16 0.10 0.00 17 1 0.02 0.07 0.03 -0.10 -0.14 -0.01 -0.19 -0.23 -0.02 18 1 -0.02 0.10 0.00 0.05 -0.10 0.00 0.09 -0.31 0.00 19 1 0.02 0.07 -0.03 -0.10 -0.14 0.01 -0.19 -0.23 0.02 37 38 39 A A A Frequencies -- 1509.1922 1518.7244 1534.0135 Red. masses -- 1.3892 1.0473 1.0721 Frc consts -- 1.8643 1.4233 1.4865 IR Inten -- 3.1683 6.8156 47.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.00 0.00 0.00 0.06 0.05 -0.02 0.00 2 8 0.04 0.03 0.00 0.00 0.00 0.01 0.02 0.00 0.00 3 6 -0.09 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 8 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 11 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 1 0.06 -0.17 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 13 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.17 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.10 -0.04 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 17 1 -0.21 -0.45 -0.14 0.42 0.23 -0.08 -0.44 0.31 0.39 18 1 0.14 -0.59 0.01 0.00 -0.01 -0.72 0.09 -0.31 0.00 19 1 -0.20 -0.45 0.14 -0.42 -0.24 -0.07 -0.45 0.30 -0.39 40 41 42 A A A Frequencies -- 1565.0365 1644.8723 1663.2200 Red. masses -- 3.3158 5.9626 6.0077 Frc consts -- 4.7850 9.5049 9.7917 IR Inten -- 133.7632 193.5220 31.6685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 2 8 0.03 0.05 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.00 3 6 -0.10 -0.16 0.00 0.11 -0.27 0.00 0.25 0.01 0.00 4 6 0.17 0.01 0.00 -0.09 0.12 0.00 -0.34 -0.01 0.00 5 6 -0.12 0.08 0.00 0.03 -0.26 0.00 0.19 0.11 0.00 6 6 -0.03 -0.08 0.00 -0.16 0.32 0.00 -0.13 0.00 0.00 7 6 0.21 0.01 0.00 0.08 -0.18 0.00 0.31 0.04 0.00 8 6 -0.20 0.14 0.00 0.07 0.29 0.00 -0.29 -0.15 0.00 9 8 0.06 -0.04 0.00 -0.01 -0.05 0.00 0.03 0.03 0.00 10 1 0.06 -0.04 0.00 -0.33 0.33 0.00 0.23 -0.25 0.00 11 1 -0.52 0.01 0.00 -0.11 -0.21 0.00 -0.36 0.04 0.00 12 1 -0.21 0.23 0.00 0.25 -0.42 0.00 -0.09 -0.11 0.00 13 6 0.02 -0.03 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 14 8 0.01 0.01 0.00 0.06 0.02 0.00 -0.02 0.00 0.00 15 1 0.01 -0.03 0.00 -0.03 -0.01 0.00 0.15 -0.01 0.00 16 1 -0.52 0.00 0.00 0.14 0.13 0.00 0.48 0.01 0.00 17 1 0.05 -0.22 -0.13 0.00 -0.02 0.00 0.02 0.08 0.04 18 1 0.02 -0.04 0.00 0.01 0.05 0.00 -0.02 0.09 0.00 19 1 0.05 -0.22 0.14 0.00 -0.02 0.00 0.02 0.08 -0.04 43 44 45 A A A Frequencies -- 1793.6925 2888.6385 3034.9511 Red. masses -- 9.6059 1.0829 1.0339 Frc consts -- 18.2090 5.3237 5.6107 IR Inten -- 270.1201 147.6488 44.1665 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 -0.02 0.04 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.65 0.24 0.00 0.00 0.08 0.00 0.00 0.00 0.00 14 8 -0.41 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.45 0.27 0.00 -0.08 -0.99 0.00 0.00 -0.01 0.00 16 1 0.03 0.03 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.28 -0.25 0.56 18 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.31 -0.06 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.28 -0.26 -0.56 46 47 48 A A A Frequencies -- 3097.3906 3165.7911 3204.6679 Red. masses -- 1.1073 1.1010 1.0892 Frc consts -- 6.2592 6.5012 6.5905 IR Inten -- 35.9508 20.4529 7.4049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.09 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 13 6 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.99 0.00 17 1 0.31 -0.27 0.57 0.07 -0.08 0.18 0.01 -0.01 0.02 18 1 0.00 0.00 -0.02 0.94 0.17 0.00 0.04 0.00 0.00 19 1 -0.31 0.27 0.57 0.07 -0.08 -0.18 0.01 -0.01 -0.02 49 50 51 A A A Frequencies -- 3214.4293 3228.3951 3690.0428 Red. masses -- 1.0883 1.0944 1.0647 Frc consts -- 6.6253 6.7203 8.5414 IR Inten -- 2.3153 3.3271 110.6979 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.02 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 7 6 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.65 0.00 11 1 -0.01 0.84 0.00 -0.01 0.53 0.00 0.00 0.00 0.00 12 1 -0.46 -0.26 0.00 0.74 0.41 0.00 0.00 0.00 0.00 13 6 0.00 0.00 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 953.633864 2348.605437 3290.690223 X 0.999394 0.034813 -0.000041 Y -0.034813 0.999394 -0.000037 Z 0.000039 0.000038 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) 0.09083 0.03688 0.02632 Rotational constants (GHZ): 1.89249 0.76843 0.54844 Zero-point vibrational energy 387063.0 (Joules/Mol) 92.51028 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.34 149.15 231.35 238.03 325.31 (Kelvin) 346.10 411.21 494.29 504.09 576.27 666.06 716.04 743.16 803.86 849.28 936.69 1015.94 1136.63 1170.86 1219.97 1246.03 1362.69 1390.35 1479.86 1539.89 1646.76 1706.97 1717.96 1753.60 1786.03 1852.91 1913.12 1921.44 2057.96 2073.93 2137.31 2171.39 2185.10 2207.10 2251.74 2366.60 2393.00 2580.72 4156.10 4366.61 4456.45 4554.86 4610.80 4624.84 4644.93 5309.14 Zero-point correction= 0.147425 (Hartree/Particle) Thermal correction to Energy= 0.157385 Thermal correction to Enthalpy= 0.158329 Thermal correction to Gibbs Free Energy= 0.111976 Sum of electronic and zero-point Energies= -535.168928 Sum of electronic and thermal Energies= -535.158967 Sum of electronic and thermal Enthalpies= -535.158023 Sum of electronic and thermal Free Energies= -535.204377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.761 37.312 97.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.378 Vibrational 96.983 31.351 26.214 Vibration 1 0.599 1.967 4.065 Vibration 2 0.605 1.946 3.384 Vibration 3 0.622 1.890 2.540 Vibration 4 0.624 1.885 2.487 Vibration 5 0.650 1.801 1.910 Vibration 6 0.658 1.778 1.799 Vibration 7 0.684 1.700 1.499 Vibration 8 0.722 1.588 1.196 Vibration 9 0.727 1.575 1.165 Vibration 10 0.766 1.469 0.961 Vibration 11 0.821 1.332 0.758 Vibration 12 0.853 1.255 0.664 Vibration 13 0.872 1.213 0.618 Vibration 14 0.914 1.121 0.526 Vibration 15 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.312373D-51 -51.505327 -118.595398 Total V=0 0.201882D+17 16.305098 37.543876 Vib (Bot) 0.436178D-65 -65.360336 -150.497736 Vib (Bot) 1 0.281557D+01 0.449566 1.035165 Vib (Bot) 2 0.197837D+01 0.296306 0.682271 Vib (Bot) 3 0.125694D+01 0.099316 0.228683 Vib (Bot) 4 0.121993D+01 0.086333 0.198790 Vib (Bot) 5 0.872570D+00 -0.059200 -0.136312 Vib (Bot) 6 0.814916D+00 -0.088887 -0.204670 Vib (Bot) 7 0.670626D+00 -0.173520 -0.399544 Vib (Bot) 8 0.539272D+00 -0.268192 -0.617536 Vib (Bot) 9 0.526473D+00 -0.278624 -0.641555 Vib (Bot) 10 0.444831D+00 -0.351805 -0.810061 Vib (Bot) 11 0.366518D+00 -0.435905 -1.003708 Vib (Bot) 12 0.330922D+00 -0.480274 -1.105873 Vib (Bot) 13 0.313496D+00 -0.503769 -1.159970 Vib (Bot) 14 0.278530D+00 -0.555128 -1.278229 Vib (Bot) 15 0.255490D+00 -0.592627 -1.364573 Vib (V=0) 0.281896D+03 2.450089 5.641538 Vib (V=0) 1 0.335962D+01 0.526290 1.211828 Vib (V=0) 2 0.254057D+01 0.404931 0.932389 Vib (V=0) 3 0.185274D+01 0.267815 0.616666 Vib (V=0) 4 0.181842D+01 0.259693 0.597965 Vib (V=0) 5 0.150567D+01 0.177731 0.409240 Vib (V=0) 6 0.145608D+01 0.163185 0.375748 Vib (V=0) 7 0.133650D+01 0.125970 0.290057 Vib (V=0) 8 0.123540D+01 0.091808 0.211395 Vib (V=0) 9 0.122607D+01 0.088514 0.203812 Vib (V=0) 10 0.116923D+01 0.067901 0.156349 Vib (V=0) 11 0.111995D+01 0.049198 0.113282 Vib (V=0) 12 0.109959D+01 0.041231 0.094938 Vib (V=0) 13 0.109015D+01 0.037487 0.086317 Vib (V=0) 14 0.107235D+01 0.030335 0.069848 Vib (V=0) 15 0.106149D+01 0.025917 0.059677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.971820D+06 5.987586 13.786926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032245 0.000022456 0.000042311 2 8 0.000009652 -0.000043257 -0.000029693 3 6 -0.000056360 0.000024375 -0.000031104 4 6 -0.000020547 -0.000003604 -0.000017319 5 6 0.000083863 0.000042660 -0.000000471 6 6 0.000172781 0.000007644 -0.000106491 7 6 -0.000212562 -0.000005809 0.000062106 8 6 0.000108107 0.000006280 -0.000004372 9 8 -0.000056898 -0.000002155 0.000064820 10 1 0.000042707 0.000002129 -0.000010444 11 1 0.000033470 0.000000512 -0.000011329 12 1 -0.000046402 -0.000001117 0.000032974 13 6 -0.000091724 -0.000157848 -0.000008328 14 8 0.000034146 0.000056151 0.000015783 15 1 -0.000006194 0.000053972 -0.000002048 16 1 -0.000013430 0.000000955 -0.000004944 17 1 -0.000012949 0.000006757 0.000000975 18 1 0.000002963 0.000002718 0.000004618 19 1 -0.000002868 -0.000012818 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212562 RMS 0.000055884 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132147 RMS 0.000029561 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 --- 0.00281 0.00789 0.01172 0.01224 0.01488 Eigenvalues --- 0.01789 0.01884 0.01978 0.02294 0.02553 Eigenvalues --- 0.02627 0.02837 0.03086 0.07774 0.09030 Eigenvalues --- 0.09076 0.10822 0.11609 0.12100 0.13540 Eigenvalues --- 0.14558 0.17046 0.18190 0.18640 0.18837 Eigenvalues --- 0.18885 0.19219 0.20081 0.22287 0.22753 Eigenvalues --- 0.22974 0.28745 0.30016 0.32111 0.33198 Eigenvalues --- 0.33320 0.33755 0.35021 0.36199 0.36540 Eigenvalues --- 0.36881 0.37958 0.40214 0.41417 0.44984 Eigenvalues --- 0.47018 0.48574 0.48612 0.50631 0.53234 Eigenvalues --- 0.84835 Angle between quadratic step and forces= 75.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00190190 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68515 -0.00004 0.00000 -0.00012 -0.00012 2.68503 R2 2.07361 -0.00001 0.00000 -0.00002 -0.00002 2.07360 R3 2.06187 -0.00001 0.00000 -0.00001 -0.00001 2.06186 R4 2.07364 -0.00001 0.00000 -0.00004 -0.00004 2.07360 R5 2.59599 -0.00004 0.00000 -0.00010 -0.00010 2.59589 R6 2.61998 0.00000 0.00000 -0.00003 -0.00003 2.61995 R7 2.67161 0.00003 0.00000 0.00008 0.00008 2.67169 R8 2.66104 0.00003 0.00000 0.00014 0.00014 2.66119 R9 2.05229 0.00000 0.00000 0.00000 0.00000 2.05229 R10 2.64730 0.00000 0.00000 -0.00009 -0.00009 2.64721 R11 2.78355 -0.00006 0.00000 -0.00021 -0.00021 2.78334 R12 2.62727 0.00013 0.00000 0.00038 0.00038 2.62765 R13 2.05070 -0.00002 0.00000 -0.00007 -0.00007 2.05063 R14 2.63739 -0.00007 0.00000 -0.00024 -0.00024 2.63716 R15 2.05103 -0.00001 0.00000 -0.00005 -0.00005 2.05098 R16 2.56049 0.00004 0.00000 0.00017 0.00017 2.56066 R17 1.84116 -0.00002 0.00000 -0.00002 -0.00002 1.84114 R18 2.30157 0.00004 0.00000 0.00006 0.00006 2.30163 R19 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A1 1.93998 0.00001 0.00000 0.00007 0.00007 1.94005 A2 1.85180 0.00000 0.00000 0.00001 0.00001 1.85182 A3 1.94004 0.00000 0.00000 0.00001 0.00001 1.94005 A4 1.91088 0.00000 0.00000 -0.00014 -0.00014 1.91074 A5 1.90951 0.00000 0.00000 -0.00002 -0.00002 1.90949 A6 1.91068 0.00000 0.00000 0.00007 0.00007 1.91074 A7 2.06178 -0.00007 0.00000 -0.00016 -0.00016 2.06162 A8 2.21026 -0.00005 0.00000 -0.00010 -0.00010 2.21016 A9 1.97874 0.00004 0.00000 0.00014 0.00014 1.97889 A10 2.09418 0.00000 0.00000 -0.00004 -0.00004 2.09414 A11 2.08980 0.00001 0.00000 0.00010 0.00010 2.08990 A12 2.11134 -0.00002 0.00000 -0.00010 -0.00010 2.11124 A13 2.08204 0.00001 0.00000 0.00000 0.00000 2.08204 A14 2.09431 -0.00002 0.00000 -0.00009 -0.00009 2.09422 A15 2.08462 -0.00001 0.00000 -0.00011 -0.00011 2.08451 A16 2.10425 0.00003 0.00000 0.00020 0.00020 2.10445 A17 2.10056 -0.00001 0.00000 -0.00001 -0.00001 2.10056 A18 2.06862 0.00006 0.00000 0.00055 0.00055 2.06917 A19 2.11401 -0.00005 0.00000 -0.00055 -0.00055 2.11346 A20 2.09067 -0.00001 0.00000 0.00000 0.00000 2.09067 A21 2.12549 -0.00003 0.00000 -0.00033 -0.00033 2.12516 A22 2.06703 0.00003 0.00000 0.00033 0.00033 2.06736 A23 2.09684 0.00001 0.00000 0.00005 0.00005 2.09689 A24 2.09131 0.00000 0.00000 -0.00004 -0.00004 2.09127 A25 2.09503 -0.00002 0.00000 0.00000 0.00000 2.09503 A26 1.87042 -0.00007 0.00000 -0.00034 -0.00034 1.87008 A27 2.18424 0.00000 0.00000 0.00002 0.00002 2.18426 A28 1.99694 -0.00001 0.00000 -0.00002 -0.00002 1.99691 A29 2.10201 0.00000 0.00000 0.00000 0.00000 2.10201 D1 1.06188 0.00001 0.00000 0.00388 0.00388 1.06576 D2 3.13784 0.00001 0.00000 0.00376 0.00376 -3.14159 D3 -1.06960 0.00001 0.00000 0.00385 0.00385 -1.06575 D4 0.00537 -0.00002 0.00000 -0.00538 -0.00538 -0.00001 D5 -3.13657 -0.00002 0.00000 -0.00504 -0.00504 3.14158 D6 3.14125 0.00000 0.00000 0.00034 0.00034 3.14159 D7 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159 D10 -3.14125 0.00000 0.00000 -0.00034 -0.00034 -3.14159 D11 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D14 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D16 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D17 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00000 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 -3.14097 -0.00005 0.00000 -0.00063 -0.00063 3.14158 D23 -0.00073 0.00005 0.00000 0.00072 0.00072 -0.00001 D24 0.00065 -0.00005 0.00000 -0.00066 -0.00066 0.00000 D25 3.14089 0.00005 0.00000 0.00070 0.00070 3.14159 D26 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D27 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D28 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D31 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D32 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D33 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D34 0.00047 0.00000 0.00000 -0.00046 -0.00046 0.00000 D35 -3.14110 0.00000 0.00000 -0.00049 -0.00049 -3.14159 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 07:23:51 2019.